Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513543/Gau-23558.inp" -scrdir="/scratch/webmo-13362/513543/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23559. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 3-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Ace tonitrile) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; -------------------------------------------------------- C5H9NBr(-1) 1-bromobutane and cyanide TS in acetonitrile -------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 0. C 0.48013 -1.34333 -0.5145 H 0.58775 -2.17059 0.16617 H 0.40604 -1.59155 -1.55727 C -0.19519 1.01984 -1.12442 C -0.63578 2.39556 -0.61574 H -0.77653 3.1052 -1.44129 H -1.5852 2.33088 -0.0684 H 0.11069 2.82387 0.06626 H 0.74816 1.10924 -1.6782 H -0.94656 0.62295 -1.82003 H -0.94593 -0.15542 0.52583 H 0.72925 0.37766 0.72634 Br 2.78432 -0.96439 -0.68577 C -1.75531 -2.25899 -0.68063 N -2.82287 -2.7421 -0.78214 Add virtual bond connecting atoms Br14 and C2 Dist= 4.42D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.58D+00. Add virtual bond connecting atoms C15 and H3 Dist= 4.71D+00. Add virtual bond connecting atoms C15 and H4 Dist= 4.58D+00. Add virtual bond connecting atoms C15 and H12 Dist= 4.83D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5165 estimate D2E/DX2 ! ! R2 R(1,5) 1.5305 estimate D2E/DX2 ! ! R3 R(1,12) 1.0934 estimate D2E/DX2 ! ! R4 R(1,13) 1.0964 estimate D2E/DX2 ! ! R5 R(2,3) 1.0767 estimate D2E/DX2 ! ! R6 R(2,4) 1.0745 estimate D2E/DX2 ! ! R7 R(2,14) 2.3414 estimate D2E/DX2 ! ! R8 R(2,15) 2.4214 estimate D2E/DX2 ! ! R9 R(3,15) 2.493 estimate D2E/DX2 ! ! R10 R(4,15) 2.426 estimate D2E/DX2 ! ! R11 R(5,6) 1.5315 estimate D2E/DX2 ! ! R12 R(5,10) 1.0975 estimate D2E/DX2 ! ! R13 R(5,11) 1.0982 estimate D2E/DX2 ! ! R14 R(6,7) 1.0977 estimate D2E/DX2 ! ! R15 R(6,8) 1.0978 estimate D2E/DX2 ! ! R16 R(6,9) 1.0981 estimate D2E/DX2 ! ! R17 R(12,15) 2.5565 estimate D2E/DX2 ! ! R18 R(15,16) 1.1762 estimate D2E/DX2 ! ! A1 A(2,1,5) 112.419 estimate D2E/DX2 ! ! A2 A(2,1,12) 108.1293 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.6208 estimate D2E/DX2 ! ! A4 A(5,1,12) 109.7371 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.9997 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.8071 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.8529 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.8015 estimate D2E/DX2 ! ! A9 A(1,2,14) 101.1295 estimate D2E/DX2 ! ! A10 A(1,2,15) 93.7819 estimate D2E/DX2 ! ! A11 A(3,2,4) 116.2907 estimate D2E/DX2 ! ! A12 A(3,2,14) 94.1419 estimate D2E/DX2 ! ! A13 A(4,2,14) 91.9633 estimate D2E/DX2 ! ! A14 A(14,2,15) 164.7316 estimate D2E/DX2 ! ! A15 A(1,5,6) 113.0309 estimate D2E/DX2 ! ! A16 A(1,5,10) 108.382 estimate D2E/DX2 ! ! A17 A(1,5,11) 108.1671 estimate D2E/DX2 ! ! A18 A(6,5,10) 109.9801 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.7679 estimate D2E/DX2 ! ! A20 A(10,5,11) 107.3331 estimate D2E/DX2 ! ! A21 A(5,6,7) 111.5806 estimate D2E/DX2 ! ! A22 A(5,6,8) 111.1912 estimate D2E/DX2 ! ! A23 A(5,6,9) 111.1682 estimate D2E/DX2 ! ! A24 A(7,6,8) 107.5875 estimate D2E/DX2 ! ! A25 A(7,6,9) 107.5839 estimate D2E/DX2 ! ! A26 A(8,6,9) 107.5318 estimate D2E/DX2 ! ! A27 A(1,12,15) 99.434 estimate D2E/DX2 ! ! A28 A(2,15,12) 50.5194 estimate D2E/DX2 ! ! A29 A(3,15,4) 43.5843 estimate D2E/DX2 ! ! A30 A(3,15,12) 60.8539 estimate D2E/DX2 ! ! A31 A(3,15,16) 153.7618 estimate D2E/DX2 ! ! A32 A(4,15,12) 70.2505 estimate D2E/DX2 ! ! A33 A(4,15,16) 152.931 estimate D2E/DX2 ! ! A34 A(12,15,16) 131.7645 estimate D2E/DX2 ! ! A35 L(2,15,16,12,-1) 182.2839 estimate D2E/DX2 ! ! A36 L(2,15,16,12,-2) 180.4042 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -175.539 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -16.0329 estimate D2E/DX2 ! ! D3 D(5,1,2,14) 83.0538 estimate D2E/DX2 ! ! D4 D(5,1,2,15) -93.6475 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -54.2418 estimate D2E/DX2 ! ! D6 D(12,1,2,4) 105.2643 estimate D2E/DX2 ! ! D7 D(12,1,2,14) -155.649 estimate D2E/DX2 ! ! D8 D(12,1,2,15) 27.6497 estimate D2E/DX2 ! ! D9 D(13,1,2,3) 62.4944 estimate D2E/DX2 ! ! D10 D(13,1,2,4) -137.9995 estimate D2E/DX2 ! ! D11 D(13,1,2,14) -38.9128 estimate D2E/DX2 ! ! D12 D(13,1,2,15) 144.3859 estimate D2E/DX2 ! ! D13 D(2,1,5,6) -178.1071 estimate D2E/DX2 ! ! D14 D(2,1,5,10) -55.9313 estimate D2E/DX2 ! ! D15 D(2,1,5,11) 60.1382 estimate D2E/DX2 ! ! D16 D(12,1,5,6) 61.5197 estimate D2E/DX2 ! ! D17 D(12,1,5,10) -176.3046 estimate D2E/DX2 ! ! D18 D(12,1,5,11) -60.235 estimate D2E/DX2 ! ! D19 D(13,1,5,6) -56.9266 estimate D2E/DX2 ! ! D20 D(13,1,5,10) 65.2491 estimate D2E/DX2 ! ! D21 D(13,1,5,11) -178.6814 estimate D2E/DX2 ! ! D22 D(2,1,12,15) -26.3978 estimate D2E/DX2 ! ! D23 D(5,1,12,15) 96.5461 estimate D2E/DX2 ! ! D24 D(13,1,12,15) -143.6595 estimate D2E/DX2 ! ! D25 D(1,2,15,12) -14.1449 estimate D2E/DX2 ! ! D26 D(14,2,15,12) 178.2353 estimate D2E/DX2 ! ! D27 D(1,5,6,7) -179.5316 estimate D2E/DX2 ! ! D28 D(1,5,6,8) -59.4089 estimate D2E/DX2 ! ! D29 D(1,5,6,9) 60.3658 estimate D2E/DX2 ! ! D30 D(10,5,6,7) 59.1919 estimate D2E/DX2 ! ! D31 D(10,5,6,8) 179.3147 estimate D2E/DX2 ! ! D32 D(10,5,6,9) -60.9106 estimate D2E/DX2 ! ! D33 D(11,5,6,7) -58.6817 estimate D2E/DX2 ! ! D34 D(11,5,6,8) 61.441 estimate D2E/DX2 ! ! D35 D(11,5,6,9) -178.7843 estimate D2E/DX2 ! ! D36 D(1,12,15,2) 20.0505 estimate D2E/DX2 ! ! D37 D(1,12,15,3) 48.135 estimate D2E/DX2 ! ! D38 D(1,12,15,4) 1.0567 estimate D2E/DX2 ! ! D39 D(1,12,15,16) -160.3537 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= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 0.480131 -1.343327 -0.514495 3 1 0 0.587753 -2.170591 0.166167 4 1 0 0.406039 -1.591551 -1.557274 5 6 0 -0.195188 1.019843 -1.124421 6 6 0 -0.635776 2.395555 -0.615735 7 1 0 -0.776533 3.105201 -1.441294 8 1 0 -1.585197 2.330876 -0.068395 9 1 0 0.110690 2.823870 0.066259 10 1 0 0.748160 1.109244 -1.678197 11 1 0 -0.946563 0.622948 -1.820029 12 1 0 -0.945932 -0.155418 0.525829 13 1 0 0.729250 0.377658 0.726343 14 35 0 2.784319 -0.964386 -0.685765 15 6 0 -1.755311 -2.258989 -0.680625 16 7 0 -2.822873 -2.742100 -0.782142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516495 0.000000 3 H 2.254890 1.076684 0.000000 4 H 2.263406 1.074473 1.827172 0.000000 5 C 1.530523 2.532319 3.529516 2.714445 0.000000 6 C 2.553825 3.903170 4.791459 4.227161 1.531490 7 H 3.510357 4.714612 5.681478 4.844730 2.187942 8 H 2.819665 4.238438 5.003992 4.644052 2.183145 9 H 2.826815 4.223659 5.018188 4.713707 2.183070 10 H 2.146278 2.727846 3.766262 2.725062 1.097527 11 H 2.143957 2.757918 3.755391 2.608175 1.098162 12 H 1.093361 2.127688 2.557825 2.868732 2.160597 13 H 1.096360 2.136242 2.612928 3.032681 2.166175 14 Br 3.025351 2.341412 2.646813 2.609421 3.606528 15 C 2.940646 2.421412 2.492954 2.425989 3.658098 16 N 4.012415 3.596948 3.585845 3.514323 4.601532 6 7 8 9 10 6 C 0.000000 7 H 1.097706 0.000000 8 H 1.097800 1.771544 0.000000 9 H 1.098081 1.771730 1.771216 0.000000 10 H 2.167649 2.522827 3.086811 2.527734 0.000000 11 H 2.165421 2.516730 2.528457 3.085437 1.768809 12 H 2.811908 3.811811 2.635037 3.194341 3.054022 13 H 2.781434 3.795461 3.131028 2.608118 2.513442 14 Br 4.794910 5.460039 5.507501 4.697309 3.070962 15 C 4.787729 5.505557 4.633641 5.465826 4.313642 16 N 5.586285 6.230001 5.270328 6.348669 5.328043 11 12 13 14 15 11 H 0.000000 12 H 2.471620 0.000000 13 H 3.058190 1.769353 0.000000 14 Br 4.210186 4.004643 2.831685 0.000000 15 C 3.202792 2.556489 3.886452 4.720621 0.000000 16 N 3.990150 3.453204 4.962459 5.883040 1.176176 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.782492 0.587870 0.644062 2 6 0 -0.302361 -0.755457 0.129567 3 1 0 -0.194738 -1.582721 0.810229 4 1 0 -0.376453 -1.003681 -0.913212 5 6 0 -0.977681 1.607713 -0.480359 6 6 0 -1.418269 2.983425 0.028327 7 1 0 -1.559027 3.693071 -0.797232 8 1 0 -2.367690 2.918745 0.575667 9 1 0 -0.671803 3.411740 0.710321 10 1 0 -0.034333 1.697114 -1.034135 11 1 0 -1.729056 1.210817 -1.175967 12 1 0 -1.728424 0.432451 1.169891 13 1 0 -0.053242 0.965528 1.370405 14 35 0 2.001827 -0.376515 -0.041703 15 6 0 -2.537802 -1.671120 -0.036563 16 7 0 -3.605364 -2.154231 -0.138080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5951384 0.7803402 0.5432621 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 431.4161327617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.782492 0.587870 0.644062 2 C 2 1.9255 1.100 -0.302361 -0.755457 0.129567 3 H 3 1.4430 1.100 -0.194738 -1.582721 0.810229 4 H 4 1.4430 1.100 -0.376453 -1.003681 -0.913212 5 C 5 1.9255 1.100 -0.977681 1.607713 -0.480359 6 C 6 1.9255 1.100 -1.418269 2.983425 0.028327 7 H 7 1.4430 1.100 -1.559027 3.693071 -0.797232 8 H 8 1.4430 1.100 -2.367690 2.918745 0.575667 9 H 9 1.4430 1.100 -0.671803 3.411740 0.710321 10 H 10 1.4430 1.100 -0.034333 1.697114 -1.034135 11 H 11 1.4430 1.100 -1.729056 1.210817 -1.175967 12 H 12 1.4430 1.100 -1.728424 0.432451 1.169891 13 H 13 1.4430 1.100 -0.053242 0.965528 1.370405 14 Br 14 2.0945 1.100 2.001827 -0.376515 -0.041703 15 C 15 1.9255 1.100 -2.537802 -1.671120 -0.036563 16 N 16 1.8300 1.100 -3.605364 -2.154231 -0.138080 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 6831243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1053. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1475 1391. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1053. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1508 1366. Error on total polarization charges = 0.01006 SCF Done: E(RB3LYP) = -2822.48832658 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.84242 -61.80473 -56.32435 -56.32233 -56.32227 Alpha occ. eigenvalues -- -14.24974 -10.23919 -10.17897 -10.17312 -10.16860 Alpha occ. eigenvalues -- -10.11960 -8.51532 -6.46520 -6.45856 -6.45852 Alpha occ. eigenvalues -- -2.58150 -2.57971 -2.57969 -2.57440 -2.57440 Alpha occ. eigenvalues -- -0.81110 -0.79411 -0.72851 -0.68028 -0.61985 Alpha occ. eigenvalues -- -0.57257 -0.45949 -0.44526 -0.42577 -0.39425 Alpha occ. eigenvalues -- -0.37900 -0.34788 -0.33820 -0.32653 -0.32463 Alpha occ. eigenvalues -- -0.28485 -0.26157 -0.26035 -0.24154 -0.24093 Alpha occ. eigenvalues -- -0.21822 Alpha virt. eigenvalues -- -0.01602 0.09588 0.10192 0.12031 0.12515 Alpha virt. eigenvalues -- 0.15135 0.15869 0.18228 0.18454 0.19577 Alpha virt. eigenvalues -- 0.20124 0.21587 0.24311 0.25140 0.27947 Alpha virt. eigenvalues -- 0.32130 0.41053 0.45195 0.46582 0.49201 Alpha virt. eigenvalues -- 0.50284 0.51395 0.53047 0.53816 0.54371 Alpha virt. eigenvalues -- 0.55087 0.56441 0.57593 0.61288 0.63545 Alpha virt. eigenvalues -- 0.66832 0.68313 0.68822 0.69221 0.70016 Alpha virt. eigenvalues -- 0.73918 0.76626 0.81510 0.83625 0.84568 Alpha virt. eigenvalues -- 0.86828 0.87774 0.89355 0.91383 0.92480 Alpha virt. eigenvalues -- 0.94584 0.95624 0.97805 1.00035 1.00498 Alpha virt. eigenvalues -- 1.04215 1.06011 1.09711 1.20095 1.39237 Alpha virt. eigenvalues -- 1.42435 1.45239 1.51133 1.59258 1.61537 Alpha virt. eigenvalues -- 1.61748 1.63443 1.64084 1.65954 1.70770 Alpha virt. eigenvalues -- 1.72473 1.79670 1.88966 1.89797 1.96828 Alpha virt. eigenvalues -- 1.97792 2.01156 2.04098 2.04846 2.08926 Alpha virt. eigenvalues -- 2.13836 2.17629 2.28184 2.30090 2.35757 Alpha virt. eigenvalues -- 2.42156 2.44459 2.48532 2.57425 2.66307 Alpha virt. eigenvalues -- 2.66394 2.68692 2.76461 2.99438 3.88119 Alpha virt. eigenvalues -- 4.14330 4.16035 4.27769 4.39177 4.53691 Alpha virt. eigenvalues -- 8.67222 72.98389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027200 0.343012 -0.026493 -0.034749 0.389873 -0.042267 2 C 0.343012 5.107878 0.370501 0.380774 -0.033111 0.003958 3 H -0.026493 0.370501 0.504885 -0.030812 0.003431 -0.000134 4 H -0.034749 0.380774 -0.030812 0.494344 -0.004532 0.000119 5 C 0.389873 -0.033111 0.003431 -0.004532 4.969615 0.372291 6 C -0.042267 0.003958 -0.000134 0.000119 0.372291 5.069664 7 H 0.004082 -0.000141 0.000002 -0.000004 -0.027070 0.372550 8 H -0.004128 0.000049 0.000001 0.000006 -0.034785 0.377469 9 H -0.004427 0.000048 0.000001 0.000009 -0.034979 0.377404 10 H -0.044638 -0.004398 0.000075 0.000643 0.375877 -0.036554 11 H -0.042531 -0.004654 -0.000008 0.003015 0.371116 -0.037369 12 H 0.354319 -0.034573 -0.002524 0.001378 -0.035062 -0.002911 13 H 0.364475 -0.042854 -0.001012 0.003961 -0.039704 -0.002924 14 Br -0.032590 0.088931 -0.021185 -0.024220 -0.010747 -0.000116 15 C -0.018643 0.048418 -0.002377 -0.002548 -0.004256 -0.000022 16 N 0.000470 -0.009358 0.000037 -0.000088 0.000097 0.000001 7 8 9 10 11 12 1 C 0.004082 -0.004128 -0.004427 -0.044638 -0.042531 0.354319 2 C -0.000141 0.000049 0.000048 -0.004398 -0.004654 -0.034573 3 H 0.000002 0.000001 0.000001 0.000075 -0.000008 -0.002524 4 H -0.000004 0.000006 0.000009 0.000643 0.003015 0.001378 5 C -0.027070 -0.034785 -0.034979 0.375877 0.371116 -0.035062 6 C 0.372550 0.377469 0.377404 -0.036554 -0.037369 -0.002911 7 H 0.574320 -0.031217 -0.031081 -0.002589 -0.002714 -0.000054 8 H -0.031217 0.576926 -0.032800 0.004952 -0.004450 0.004332 9 H -0.031081 -0.032800 0.576909 -0.004198 0.005053 -0.000354 10 H -0.002589 0.004952 -0.004198 0.591879 -0.036866 0.005747 11 H -0.002714 -0.004450 0.005053 -0.036866 0.604148 -0.004981 12 H -0.000054 0.004332 -0.000354 0.005747 -0.004981 0.566066 13 H -0.000029 -0.000404 0.004590 -0.005140 0.006109 -0.029700 14 Br 0.000003 -0.000003 0.000066 0.013684 0.000475 0.004492 15 C -0.000000 -0.000011 -0.000002 -0.000010 0.006649 0.012679 16 N -0.000000 0.000001 -0.000000 0.000001 -0.000226 -0.000452 13 14 15 16 1 C 0.364475 -0.032590 -0.018643 0.000470 2 C -0.042854 0.088931 0.048418 -0.009358 3 H -0.001012 -0.021185 -0.002377 0.000037 4 H 0.003961 -0.024220 -0.002548 -0.000088 5 C -0.039704 -0.010747 -0.004256 0.000097 6 C -0.002924 -0.000116 -0.000022 0.000001 7 H -0.000029 0.000003 -0.000000 -0.000000 8 H -0.000404 -0.000003 -0.000011 0.000001 9 H 0.004590 0.000066 -0.000002 -0.000000 10 H -0.005140 0.013684 -0.000010 0.000001 11 H 0.006109 0.000475 0.006649 -0.000226 12 H -0.029700 0.004492 0.012679 -0.000452 13 H 0.587113 0.001226 0.001485 -0.000031 14 Br 0.001226 35.505364 0.003032 -0.000038 15 C 0.001485 0.003032 5.502199 0.641273 16 N -0.000031 -0.000038 0.641273 6.938700 Mulliken charges: 1 1 C -0.232965 2 C -0.214480 3 H 0.205613 4 H 0.212701 5 C -0.258054 6 C -0.451161 7 H 0.143943 8 H 0.144060 9 H 0.143762 10 H 0.141536 11 H 0.137234 12 H 0.161596 13 H 0.152841 14 Br -0.528375 15 C -0.187865 16 N -0.570388 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081473 2 C 0.203834 5 C 0.020716 6 C -0.019395 14 Br -0.528375 15 C -0.187865 16 N -0.570388 Electronic spatial extent (au): = 1932.5854 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9625 Y= 7.2702 Z= 0.7843 Tot= 9.4352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.1833 YY= -73.4969 ZZ= -58.3209 XY= -22.4427 XZ= -1.3921 YZ= -1.1021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5163 YY= 7.1702 ZZ= 22.3461 XY= -22.4427 XZ= -1.3921 YZ= -1.1021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 197.7422 YYY= 25.8363 ZZZ= -0.7488 XYY= 75.3103 XXY= 93.3125 XXZ= 6.2723 XZZ= 21.5913 YZZ= -1.3920 YYZ= 1.9279 XYZ= 3.5054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2012.5970 YYYY= -1009.8704 ZZZZ= -123.2263 XXXY= -364.9951 XXXZ= -28.4800 YYYX= -154.7204 YYYZ= -10.7225 ZZZX= -2.6813 ZZZY= -0.4582 XXYY= -596.1530 XXZZ= -261.4630 YYZZ= -172.8899 XXYZ= -12.7069 YYXZ= -6.1531 ZZXY= -14.9688 N-N= 4.314161327617D+02 E-N=-7.592338622777D+03 KE= 2.804382792040D+03 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.001183330 0.000224031 -0.001333271 2 6 0.005276412 0.003548806 0.001522432 3 1 0.000411884 -0.000788634 0.000596840 4 1 -0.000009658 -0.000041345 -0.000940794 5 6 -0.000406650 0.000927642 0.000393900 6 6 -0.000124153 0.000845519 0.000248527 7 1 0.000256523 -0.001039495 0.000496892 8 1 0.000325609 0.000032441 -0.000145454 9 1 -0.000356476 -0.000256374 -0.000298270 10 1 -0.000474782 0.000088180 -0.000665268 11 1 0.000375990 0.000348299 -0.000932197 12 1 0.000685078 0.000373910 0.001072491 13 1 -0.001495846 -0.000592663 0.000603138 14 35 -0.002723289 -0.001439784 -0.000111853 15 6 -0.001651239 -0.001591369 -0.000328163 16 7 -0.001272732 -0.000639165 -0.000178950 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276412 RMS 0.001251997 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002905259 RMS 0.000619399 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00349 0.00363 0.00595 0.00754 0.02870 Eigenvalues --- 0.03382 0.03463 0.03522 0.03888 0.04112 Eigenvalues --- 0.04834 0.04905 0.05430 0.05479 0.06680 Eigenvalues --- 0.06740 0.08368 0.11015 0.11735 0.12227 Eigenvalues --- 0.14574 0.15516 0.16000 0.16000 0.16000 Eigenvalues --- 0.16343 0.21940 0.22226 0.27939 0.29286 Eigenvalues --- 0.29375 0.32224 0.32843 0.33886 0.33895 Eigenvalues --- 0.33926 0.33937 0.33957 0.34088 0.34145 Eigenvalues --- 1.17766 2.80838 Eigenvectors required to have negative eigenvalues: D33 D35 D30 D27 D34 1 0.33333 0.33333 0.33332 0.33332 0.33332 D32 D29 D31 D28 D18 1 0.33332 0.33332 0.33332 0.33332 -0.00244 RFO step: Lambda0=3.494255829D-03 Lambda=-4.16255615D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01464744 RMS(Int)= 0.00016328 Iteration 2 RMS(Cart)= 0.00014974 RMS(Int)= 0.00005061 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86576 0.00007 0.00000 0.00223 0.00222 2.86798 R2 2.89227 0.00135 0.00000 0.00458 0.00458 2.89685 R3 2.06615 0.00031 0.00000 0.00240 0.00241 2.06857 R4 2.07182 -0.00080 0.00000 -0.00234 -0.00234 2.06948 R5 2.03464 0.00072 0.00000 0.00314 0.00317 2.03781 R6 2.03046 0.00082 0.00000 0.00317 0.00314 2.03360 R7 4.42463 -0.00291 0.00000 -0.04284 -0.04284 4.38178 R8 4.57581 0.00153 0.00000 0.03651 0.03653 4.61234 R9 4.71100 0.00074 0.00000 0.01332 0.01321 4.72421 R10 4.58445 0.00062 0.00000 0.02424 0.02433 4.60878 R11 2.89410 -0.00031 0.00000 -0.00104 -0.00104 2.89305 R12 2.07403 -0.00006 0.00000 -0.00019 -0.00019 2.07384 R13 2.07523 0.00021 0.00000 0.00061 0.00061 2.07584 R14 2.07436 -0.00108 0.00000 -0.00317 -0.00317 2.07119 R15 2.07454 -0.00036 0.00000 -0.00105 -0.00105 2.07349 R16 2.07507 -0.00053 0.00000 -0.00155 -0.00155 2.07352 R17 4.83106 0.00097 0.00000 0.02914 0.02914 4.86020 R18 2.22265 0.00143 0.00000 0.00122 0.00122 2.22387 A1 1.96208 0.00086 0.00000 0.00791 0.00787 1.96995 A2 1.88721 -0.00044 0.00000 0.00200 0.00195 1.88916 A3 1.89579 0.00000 0.00000 0.00039 0.00037 1.89617 A4 1.91527 -0.00011 0.00000 0.00054 0.00055 1.91583 A5 1.91986 -0.00006 0.00000 0.00301 0.00298 1.92283 A6 1.88159 -0.00030 0.00000 -0.01486 -0.01488 1.86671 A7 2.09183 0.00030 0.00000 0.00012 0.00005 2.09188 A8 2.10838 -0.00047 0.00000 -0.00224 -0.00225 2.10614 A9 1.76504 0.00169 0.00000 0.00965 0.00969 1.77473 A10 1.63680 0.00019 0.00000 0.00152 0.00152 1.63833 A11 2.02966 -0.00007 0.00000 -0.00259 -0.00263 2.02703 A12 1.64309 -0.00036 0.00000 -0.00006 -0.00023 1.64286 A13 1.60506 -0.00071 0.00000 0.00359 0.00372 1.60878 A14 2.87511 -0.00191 0.00000 -0.00977 -0.00987 2.86524 A15 1.97276 -0.00076 0.00000 -0.00177 -0.00177 1.97099 A16 1.89162 0.00050 0.00000 0.00399 0.00398 1.89561 A17 1.88787 0.00068 0.00000 0.00689 0.00688 1.89476 A18 1.91951 0.00010 0.00000 -0.00116 -0.00116 1.91836 A19 1.91581 0.00006 0.00000 -0.00010 -0.00011 1.91571 A20 1.87332 -0.00056 0.00000 -0.00807 -0.00808 1.86523 A21 1.94745 -0.00070 0.00000 -0.00482 -0.00482 1.94263 A22 1.94065 0.00016 0.00000 0.00123 0.00123 1.94188 A23 1.94025 0.00006 0.00000 0.00055 0.00055 1.94081 A24 1.87776 0.00025 0.00000 0.00125 0.00125 1.87901 A25 1.87769 0.00029 0.00000 0.00136 0.00136 1.87905 A26 1.87678 -0.00003 0.00000 0.00063 0.00063 1.87741 A27 1.73545 0.00042 0.00000 0.00441 0.00443 1.73988 A28 0.88173 -0.00032 0.00000 -0.00497 -0.00495 0.87678 A29 0.76069 0.00017 0.00000 -0.00255 -0.00255 0.75814 A30 1.06210 -0.00021 0.00000 -0.00409 -0.00410 1.05800 A31 2.68365 -0.00008 0.00000 0.00176 0.00177 2.68542 A32 1.22610 -0.00032 0.00000 -0.00785 -0.00784 1.21826 A33 2.66915 0.00002 0.00000 0.00231 0.00231 2.67146 A34 2.29972 0.00024 0.00000 0.00476 0.00475 2.30447 A35 3.18145 -0.00008 0.00000 -0.00021 -0.00020 3.18125 A36 3.14865 0.00007 0.00000 -0.00056 -0.00056 3.14809 D1 -3.06373 0.00046 0.00000 -0.00074 -0.00077 -3.06450 D2 -0.27983 -0.00035 0.00000 -0.01652 -0.01655 -0.29637 D3 1.44956 -0.00026 0.00000 -0.00674 -0.00659 1.44297 D4 -1.63446 0.00007 0.00000 -0.01203 -0.01211 -1.64656 D5 -0.94670 0.00057 0.00000 0.00631 0.00632 -0.94038 D6 1.83721 -0.00024 0.00000 -0.00947 -0.00946 1.82775 D7 -2.71659 -0.00016 0.00000 0.00031 0.00050 -2.71609 D8 0.48258 0.00017 0.00000 -0.00498 -0.00502 0.47756 D9 1.09073 -0.00003 0.00000 -0.00999 -0.01002 1.08072 D10 -2.40855 -0.00084 0.00000 -0.02577 -0.02580 -2.43434 D11 -0.67916 -0.00075 0.00000 -0.01599 -0.01584 -0.69500 D12 2.52001 -0.00043 0.00000 -0.02128 -0.02136 2.49865 D13 -3.10855 -0.00020 0.00000 -0.00318 -0.00319 -3.11174 D14 -0.97619 -0.00022 0.00000 -0.00298 -0.00300 -0.97918 D15 1.04961 -0.00025 0.00000 -0.00674 -0.00675 1.04286 D16 1.07372 -0.00012 0.00000 -0.01128 -0.01128 1.06244 D17 -3.07710 -0.00015 0.00000 -0.01109 -0.01109 -3.08819 D18 -1.05130 -0.00018 0.00000 -0.01484 -0.01484 -1.06614 D19 -0.99356 0.00035 0.00000 0.00477 0.00478 -0.98877 D20 1.13881 0.00032 0.00000 0.00496 0.00498 1.14379 D21 -3.11858 0.00029 0.00000 0.00121 0.00122 -3.11736 D22 -0.46073 -0.00026 0.00000 0.00344 0.00349 -0.45724 D23 1.68505 0.00045 0.00000 0.01479 0.01481 1.69986 D24 -2.50733 0.00014 0.00000 0.00986 0.00990 -2.49743 D25 -0.24688 -0.00017 0.00000 0.00276 0.00276 -0.24411 D26 3.11079 -0.00054 0.00000 -0.02566 -0.02546 3.08534 D27 -3.13342 -0.00007 0.00000 0.03103 0.03103 -3.10238 D28 -1.03688 -0.00012 0.00000 0.03020 0.03020 -1.00668 D29 1.05358 -0.00001 0.00000 0.03219 0.03219 1.08577 D30 1.03309 -0.00026 0.00000 0.02796 0.02796 1.06105 D31 3.12963 -0.00031 0.00000 0.02713 0.02713 -3.12643 D32 -1.06309 -0.00020 0.00000 0.02911 0.02911 -1.03398 D33 -1.02419 0.00032 0.00000 0.03857 0.03857 -0.98562 D34 1.07235 0.00027 0.00000 0.03774 0.03773 1.11008 D35 -3.12037 0.00038 0.00000 0.03972 0.03972 -3.08065 D36 0.34995 0.00023 0.00000 -0.00390 -0.00391 0.34604 D37 0.84011 0.00034 0.00000 -0.00467 -0.00467 0.83544 D38 0.01844 0.00002 0.00000 -0.00499 -0.00500 0.01345 D39 -2.79870 0.00016 0.00000 -0.00335 -0.00336 -2.80205 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.046519 0.001800 NO RMS Displacement 0.014663 0.001200 NO Predicted change in Energy=-1.931462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000912 0.002700 -0.006629 2 6 0 0.485738 -1.342692 -0.514746 3 1 0 0.587168 -2.170083 0.169362 4 1 0 0.406674 -1.596633 -1.557499 5 6 0 -0.186664 1.030737 -1.128182 6 6 0 -0.635666 2.400572 -0.612702 7 1 0 -0.799694 3.102532 -1.438307 8 1 0 -1.573643 2.325440 -0.048347 9 1 0 0.117331 2.840182 0.053417 10 1 0 0.759691 1.128985 -1.675085 11 1 0 -0.927074 0.640732 -1.839772 12 1 0 -0.947757 -0.150612 0.517542 13 1 0 0.717329 0.376636 0.732429 14 35 0 2.770465 -0.985104 -0.684178 15 6 0 -1.762964 -2.277843 -0.676205 16 7 0 -2.828878 -2.766717 -0.774872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517668 0.000000 3 H 2.257356 1.078364 0.000000 4 H 2.264444 1.076137 1.828517 0.000000 5 C 1.532947 2.541966 3.539447 2.727532 0.000000 6 C 2.553889 3.908857 4.795606 4.237541 1.530938 7 H 3.507083 4.718613 5.684052 4.853007 2.182732 8 H 2.806436 4.232466 4.992617 4.645626 2.183119 9 H 2.840504 4.237330 5.033582 4.729069 2.182357 10 H 2.151281 2.744198 3.783596 2.750898 1.097426 11 H 2.151432 2.772310 3.772298 2.619992 1.098486 12 H 1.094638 2.131098 2.560369 2.869016 2.164083 13 H 1.095120 2.136626 2.611468 3.038761 2.169545 14 Br 3.017492 2.318741 2.626689 2.593100 3.606296 15 C 2.959809 2.440745 2.499944 2.438863 3.692655 16 N 4.033309 3.616931 3.594012 3.528512 4.639695 6 7 8 9 10 6 C 0.000000 7 H 1.096027 0.000000 8 H 1.097244 1.770553 0.000000 9 H 1.097258 1.770593 1.770511 0.000000 10 H 2.166244 2.526387 3.085811 2.515659 0.000000 11 H 2.165100 2.497571 2.542734 3.084239 1.763715 12 H 2.807738 3.798712 2.615874 3.208531 3.059471 13 H 2.781419 3.800521 3.107411 2.624903 2.522686 14 Br 4.803086 5.479371 5.498660 4.713383 3.081311 15 C 4.812733 5.518797 4.649759 5.501094 4.355230 16 N 5.615813 6.245463 5.294668 6.387764 5.372588 11 12 13 14 15 11 H 0.000000 12 H 2.486681 0.000000 13 H 3.064315 1.759738 0.000000 14 Br 4.201254 3.995708 2.841915 0.000000 15 C 3.251258 2.571908 3.896456 4.714151 0.000000 16 N 4.044945 3.471737 4.972747 5.876650 1.176820 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.777298 0.598814 0.636699 2 6 0 -0.289462 -0.745057 0.127443 3 1 0 -0.186596 -1.572919 0.810768 4 1 0 -0.367561 -0.998120 -0.915596 5 6 0 -0.966544 1.627579 -0.483907 6 6 0 -1.418610 2.995962 0.032751 7 1 0 -1.583753 3.698403 -0.792221 8 1 0 -2.356665 2.918314 0.596637 9 1 0 -0.666809 3.436471 0.699625 10 1 0 -0.020166 1.728342 -1.030313 11 1 0 -1.705843 1.236745 -1.196197 12 1 0 -1.725865 0.443006 1.160317 13 1 0 -0.061970 0.973502 1.376431 14 35 0 1.994588 -0.382548 -0.040672 15 6 0 -2.536145 -1.684723 -0.035896 16 7 0 -3.600998 -2.175714 -0.135499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5746868 0.7843894 0.5427526 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 431.5502629993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.777298 0.598814 0.636699 2 C 2 1.9255 1.100 -0.289462 -0.745057 0.127443 3 H 3 1.4430 1.100 -0.186596 -1.572919 0.810768 4 H 4 1.4430 1.100 -0.367561 -0.998120 -0.915596 5 C 5 1.9255 1.100 -0.966544 1.627579 -0.483907 6 C 6 1.9255 1.100 -1.418610 2.995962 0.032751 7 H 7 1.4430 1.100 -1.583753 3.698403 -0.792221 8 H 8 1.4430 1.100 -2.356665 2.918314 0.596637 9 H 9 1.4430 1.100 -0.666809 3.436471 0.699625 10 H 10 1.4430 1.100 -0.020166 1.728342 -1.030313 11 H 11 1.4430 1.100 -1.705843 1.236745 -1.196197 12 H 12 1.4430 1.100 -1.725865 0.443006 1.160317 13 H 13 1.4430 1.100 -0.061970 0.973502 1.376431 14 Br 14 2.0945 1.100 1.994588 -0.382548 -0.040672 15 C 15 1.9255 1.100 -2.536145 -1.684723 -0.035896 16 N 16 1.8300 1.100 -3.600998 -2.175714 -0.135499 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000017 0.000061 0.000120 Ang= 0.02 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= 6885675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1008 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1510 1378. Error on total polarization charges = 0.01003 SCF Done: E(RB3LYP) = -2822.48869354 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000402087 -0.000220387 -0.001103747 2 6 0.007839668 0.003672370 0.000935314 3 1 -0.000703572 0.000246887 -0.000144812 4 1 -0.001054163 0.000006517 0.000333221 5 6 0.000030256 -0.000327467 0.000682173 6 6 0.000051490 0.000246973 0.000204222 7 1 0.000118771 -0.000013371 -0.000041134 8 1 -0.000036571 -0.000016081 -0.000108668 9 1 -0.000103556 -0.000105202 0.000087177 10 1 -0.000045646 -0.000008238 -0.000273012 11 1 0.000049176 -0.000095170 -0.000009265 12 1 0.000627522 -0.000087027 -0.000351527 13 1 -0.000093148 0.000024819 0.000413838 14 35 -0.002406452 -0.000920882 -0.000058084 15 6 -0.003249302 -0.002018215 -0.000452831 16 7 -0.000622386 -0.000385526 -0.000112863 ------------------------------------------------------------------- Cartesian Forces: Max 0.007839668 RMS 0.001462076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508267 RMS 0.000529642 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00322 0.00364 0.00586 0.00695 0.02184 Eigenvalues --- 0.02970 0.03506 0.03531 0.03666 0.04091 Eigenvalues --- 0.04784 0.04946 0.05430 0.05481 0.06149 Eigenvalues --- 0.06688 0.08376 0.11013 0.11709 0.12228 Eigenvalues --- 0.14573 0.15472 0.15996 0.16000 0.16000 Eigenvalues --- 0.16233 0.21885 0.21984 0.27875 0.29286 Eigenvalues --- 0.29379 0.32223 0.32844 0.33886 0.33895 Eigenvalues --- 0.33926 0.33938 0.33957 0.34090 0.34143 Eigenvalues --- 1.17725 2.80836 Eigenvectors required to have negative eigenvalues: R8 R7 D10 D2 D33 1 -0.38989 0.27893 0.23533 0.23388 -0.21817 R17 D35 D34 D27 D6 1 -0.21800 -0.21615 -0.21601 -0.20893 0.20796 RFO step: Lambda0=1.807376549D-03 Lambda=-4.39938048D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05898012 RMS(Int)= 0.00274506 Iteration 2 RMS(Cart)= 0.00266721 RMS(Int)= 0.00064386 Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00064383 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86798 -0.00095 0.00000 0.00478 0.00455 2.87253 R2 2.89685 -0.00061 0.00000 0.00666 0.00666 2.90351 R3 2.06857 0.00003 0.00000 -0.00704 -0.00687 2.06170 R4 2.06948 0.00023 0.00000 -0.00213 -0.00213 2.06735 R5 2.03781 -0.00037 0.00000 0.00087 0.00130 2.03911 R6 2.03360 -0.00014 0.00000 -0.00208 -0.00192 2.03168 R7 4.38178 -0.00251 0.00000 0.12455 0.12455 4.50634 R8 4.61234 0.00240 0.00000 -0.18376 -0.18347 4.42886 R9 4.72421 0.00059 0.00000 -0.04878 -0.04940 4.67481 R10 4.60878 0.00048 0.00000 -0.05462 -0.05430 4.55449 R11 2.89305 0.00014 0.00000 -0.00150 -0.00150 2.89155 R12 2.07384 0.00010 0.00000 -0.00090 -0.00090 2.07293 R13 2.07584 0.00001 0.00000 -0.00008 -0.00008 2.07576 R14 2.07119 0.00001 0.00000 -0.00003 -0.00003 2.07116 R15 2.07349 -0.00002 0.00000 0.00023 0.00023 2.07372 R16 2.07352 -0.00006 0.00000 0.00059 0.00059 2.07411 R17 4.86020 0.00076 0.00000 -0.10245 -0.10260 4.75760 R18 2.22387 0.00073 0.00000 -0.00199 -0.00199 2.22188 A1 1.96995 0.00040 0.00000 -0.00439 -0.00497 1.96499 A2 1.88916 -0.00037 0.00000 -0.01949 -0.01986 1.86931 A3 1.89617 0.00002 0.00000 0.00328 0.00392 1.90009 A4 1.91583 -0.00003 0.00000 0.00268 0.00311 1.91894 A5 1.92283 -0.00014 0.00000 0.00368 0.00358 1.92641 A6 1.86671 0.00011 0.00000 0.01495 0.01472 1.88143 A7 2.09188 -0.00013 0.00000 0.01288 0.01020 2.10208 A8 2.10614 -0.00050 0.00000 0.01327 0.01075 2.11689 A9 1.77473 0.00115 0.00000 -0.03394 -0.03302 1.74171 A10 1.63833 0.00021 0.00000 0.00171 0.00100 1.63933 A11 2.02703 0.00011 0.00000 0.01655 0.01382 2.04085 A12 1.64286 0.00023 0.00000 -0.03493 -0.03586 1.60700 A13 1.60878 0.00003 0.00000 -0.04893 -0.04801 1.56078 A14 2.86524 -0.00137 0.00000 0.02966 0.02926 2.89449 A15 1.97099 -0.00016 0.00000 0.00128 0.00128 1.97227 A16 1.89561 0.00008 0.00000 -0.00150 -0.00150 1.89410 A17 1.89476 0.00003 0.00000 -0.00113 -0.00113 1.89363 A18 1.91836 0.00004 0.00000 -0.00043 -0.00043 1.91793 A19 1.91571 0.00011 0.00000 -0.00306 -0.00306 1.91265 A20 1.86523 -0.00010 0.00000 0.00509 0.00509 1.87032 A21 1.94263 -0.00008 0.00000 0.00167 0.00167 1.94430 A22 1.94188 -0.00004 0.00000 0.00100 0.00100 1.94289 A23 1.94081 0.00001 0.00000 -0.00036 -0.00036 1.94045 A24 1.87901 0.00005 0.00000 -0.00075 -0.00075 1.87826 A25 1.87905 0.00006 0.00000 -0.00166 -0.00166 1.87739 A26 1.87741 0.00001 0.00000 -0.00005 -0.00005 1.87736 A27 1.73988 0.00073 0.00000 -0.02942 -0.02982 1.71007 A28 0.87678 -0.00060 0.00000 0.02078 0.02114 0.89792 A29 0.75814 -0.00016 0.00000 0.01266 0.01226 0.77040 A30 1.05800 -0.00072 0.00000 0.01900 0.01827 1.07627 A31 2.68542 0.00021 0.00000 -0.00903 -0.00862 2.67680 A32 1.21826 -0.00082 0.00000 0.03740 0.03695 1.25521 A33 2.67146 0.00025 0.00000 -0.01296 -0.01256 2.65890 A34 2.30447 0.00054 0.00000 -0.02028 -0.02024 2.28424 A35 3.18125 -0.00006 0.00000 0.00051 0.00090 3.18216 A36 3.14809 0.00004 0.00000 -0.00074 -0.00059 3.14750 D1 -3.06450 0.00072 0.00000 -0.00986 -0.01019 -3.07469 D2 -0.29637 -0.00085 0.00000 0.12552 0.12562 -0.17076 D3 1.44297 -0.00024 0.00000 0.04914 0.05020 1.49317 D4 -1.64656 -0.00003 0.00000 0.05979 0.05939 -1.58717 D5 -0.94038 0.00068 0.00000 -0.02294 -0.02300 -0.96338 D6 1.82775 -0.00089 0.00000 0.11244 0.11281 1.94056 D7 -2.71609 -0.00028 0.00000 0.03606 0.03739 -2.67870 D8 0.47756 -0.00007 0.00000 0.04671 0.04658 0.52414 D9 1.08072 0.00062 0.00000 -0.01397 -0.01422 1.06649 D10 -2.43434 -0.00094 0.00000 0.12141 0.12158 -2.31276 D11 -0.69500 -0.00033 0.00000 0.04503 0.04617 -0.64883 D12 2.49865 -0.00013 0.00000 0.05568 0.05536 2.55401 D13 -3.11174 -0.00012 0.00000 -0.00859 -0.00884 -3.12059 D14 -0.97918 -0.00011 0.00000 -0.00936 -0.00961 -0.98880 D15 1.04286 -0.00017 0.00000 -0.00475 -0.00501 1.03785 D16 1.06244 0.00011 0.00000 0.01732 0.01748 1.07992 D17 -3.08819 0.00012 0.00000 0.01655 0.01671 -3.07147 D18 -1.06614 0.00006 0.00000 0.02116 0.02132 -1.04482 D19 -0.98877 0.00008 0.00000 -0.00474 -0.00466 -0.99343 D20 1.14379 0.00008 0.00000 -0.00551 -0.00543 1.13836 D21 -3.11736 0.00002 0.00000 -0.00091 -0.00082 -3.11818 D22 -0.45724 -0.00016 0.00000 -0.03265 -0.03130 -0.48854 D23 1.69986 0.00007 0.00000 -0.04905 -0.04817 1.65168 D24 -2.49743 -0.00006 0.00000 -0.03440 -0.03330 -2.53073 D25 -0.24411 -0.00008 0.00000 -0.02418 -0.02416 -0.26827 D26 3.08534 -0.00030 0.00000 0.03589 0.03717 3.12251 D27 -3.10238 -0.00006 0.00000 -0.16057 -0.16057 3.02023 D28 -1.00668 -0.00008 0.00000 -0.15971 -0.15971 -1.16639 D29 1.08577 -0.00009 0.00000 -0.15935 -0.15935 0.92642 D30 1.06105 -0.00009 0.00000 -0.15921 -0.15921 0.90185 D31 -3.12643 -0.00010 0.00000 -0.15835 -0.15834 2.99841 D32 -1.03398 -0.00011 0.00000 -0.15798 -0.15798 -1.19196 D33 -0.98562 -0.00005 0.00000 -0.16333 -0.16333 -1.14895 D34 1.11008 -0.00006 0.00000 -0.16247 -0.16246 0.94762 D35 -3.08065 -0.00007 0.00000 -0.16210 -0.16210 3.04043 D36 0.34604 0.00004 0.00000 0.03497 0.03517 0.38120 D37 0.83544 0.00006 0.00000 0.04219 0.04219 0.87764 D38 0.01345 -0.00009 0.00000 0.04321 0.04336 0.05680 D39 -2.80205 -0.00000 0.00000 0.03570 0.03576 -2.76630 Item Value Threshold Converged? Maximum Force 0.002508 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.200924 0.001800 NO RMS Displacement 0.058970 0.001200 NO Predicted change in Energy= 1.004726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010562 -0.004406 0.003081 2 6 0 0.460257 -1.361674 -0.512890 3 1 0 0.603198 -2.185755 0.168877 4 1 0 0.436904 -1.595961 -1.561910 5 6 0 -0.225994 1.008121 -1.128103 6 6 0 -0.650832 2.386597 -0.617561 7 1 0 -0.693369 3.118977 -1.431836 8 1 0 -1.643404 2.350731 -0.150949 9 1 0 0.054438 2.766186 0.132887 10 1 0 0.696044 1.095734 -1.715867 11 1 0 -1.000134 0.608588 -1.797179 12 1 0 -0.914104 -0.163114 0.559943 13 1 0 0.761382 0.374607 0.702685 14 35 0 2.807901 -0.976177 -0.675736 15 6 0 -1.721448 -2.201886 -0.676978 16 7 0 -2.798430 -2.661735 -0.782237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520075 0.000000 3 H 2.266493 1.079049 0.000000 4 H 2.272447 1.075119 1.836065 0.000000 5 C 1.536472 2.542707 3.545499 2.721923 0.000000 6 C 2.557251 3.910884 4.805984 4.235060 1.530143 7 H 3.508565 4.717155 5.690655 4.850266 2.183210 8 H 2.882013 4.282329 5.072398 4.679196 2.183228 9 H 2.773977 4.197731 4.982384 4.695417 2.181635 10 H 2.152900 2.746199 3.785374 2.708520 1.096949 11 H 2.153649 2.768406 3.774176 2.642058 1.098445 12 H 1.091005 2.115747 2.558557 2.894916 2.166746 13 H 1.093996 2.140787 2.620196 3.019407 2.174405 14 Br 3.038130 2.384651 2.652766 2.605967 3.653299 15 C 2.879454 2.343654 2.473805 2.410131 3.569880 16 N 3.945702 3.518771 3.564021 3.494446 4.494986 6 7 8 9 10 6 C 0.000000 7 H 1.096008 0.000000 8 H 1.097365 1.770152 0.000000 9 H 1.097573 1.769756 1.770828 0.000000 10 H 2.164874 2.470760 3.081720 2.572928 0.000000 11 H 2.162134 2.555314 2.481719 3.080990 1.766619 12 H 2.820790 3.845521 2.712317 3.114683 3.058854 13 H 2.790251 3.768826 3.227499 2.558142 2.524617 14 Br 4.824362 5.440668 5.581920 4.716005 3.136021 15 C 4.712104 5.471594 4.583571 5.337732 4.218751 16 N 5.488621 6.186267 5.182416 6.199890 5.215515 11 12 13 14 15 11 H 0.000000 12 H 2.481723 0.000000 13 H 3.067084 1.765438 0.000000 14 Br 4.274371 4.005158 2.812988 0.000000 15 C 3.110291 2.517612 3.834870 4.692267 0.000000 16 N 3.867686 3.405179 4.908832 5.855203 1.175768 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.801308 0.551173 0.646197 2 6 0 -0.303651 -0.787588 0.125923 3 1 0 -0.128737 -1.607365 0.805420 4 1 0 -0.321323 -1.020285 -0.923563 5 6 0 -1.077922 1.556821 -0.482033 6 6 0 -1.551531 2.917697 0.032794 7 1 0 -1.623118 3.649801 -0.779691 8 1 0 -2.540823 2.844488 0.501998 9 1 0 -0.858551 3.321223 0.782202 10 1 0 -0.161346 1.679424 -1.072080 11 1 0 -1.838768 1.130664 -1.149928 12 1 0 -1.717992 0.357494 1.205187 13 1 0 -0.062929 0.955902 1.344637 14 35 0 2.027842 -0.316017 -0.042373 15 6 0 -2.453574 -1.706776 -0.034199 16 7 0 -3.513284 -2.205529 -0.137602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6296165 0.7763705 0.5453560 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.9828462892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.801308 0.551173 0.646197 2 C 2 1.9255 1.100 -0.303651 -0.787588 0.125923 3 H 3 1.4430 1.100 -0.128737 -1.607365 0.805420 4 H 4 1.4430 1.100 -0.321323 -1.020285 -0.923563 5 C 5 1.9255 1.100 -1.077922 1.556821 -0.482033 6 C 6 1.9255 1.100 -1.551531 2.917697 0.032794 7 H 7 1.4430 1.100 -1.623118 3.649801 -0.779691 8 H 8 1.4430 1.100 -2.540823 2.844488 0.501998 9 H 9 1.4430 1.100 -0.858551 3.321223 0.782202 10 H 10 1.4430 1.100 -0.161346 1.679424 -1.072080 11 H 11 1.4430 1.100 -1.838768 1.130664 -1.149928 12 H 12 1.4430 1.100 -1.717992 0.357494 1.205187 13 H 13 1.4430 1.100 -0.062929 0.955902 1.344637 14 Br 14 2.0945 1.100 2.027842 -0.316017 -0.042373 15 C 15 1.9255 1.100 -2.453574 -1.706776 -0.034199 16 N 16 1.8300 1.100 -3.513284 -2.205529 -0.137602 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.000731 -0.000464 -0.016534 Ang= -1.90 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= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1495 1337. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-14 for 1155 1145. Error on total polarization charges = 0.01013 SCF Done: E(RB3LYP) = -2822.48772609 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000609413 -0.001433295 -0.004454309 2 6 -0.002492343 0.001680701 0.001136359 3 1 0.000099481 0.000910716 -0.000612377 4 1 0.000413002 0.000034678 -0.000075185 5 6 0.000309198 -0.001426983 0.002185242 6 6 -0.000397837 0.000790510 0.000983730 7 1 -0.000386869 -0.000246723 -0.000247537 8 1 0.000432585 -0.000074492 0.000396136 9 1 0.000072883 0.000162497 -0.000372564 10 1 0.000382764 -0.000383340 -0.000067448 11 1 0.000795275 -0.000167443 -0.000575825 12 1 -0.000728431 0.002260172 0.002258638 13 1 -0.000298180 0.000135760 0.000464658 14 35 0.002016963 -0.000698851 -0.000548469 15 6 0.000295467 -0.001631123 -0.000451073 16 7 0.000095454 0.000087216 -0.000019977 ------------------------------------------------------------------- Cartesian Forces: Max 0.004454309 RMS 0.001151229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002763566 RMS 0.000574689 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00477 0.00362 0.00585 0.00689 0.02215 Eigenvalues --- 0.02969 0.03506 0.03532 0.03675 0.04090 Eigenvalues --- 0.04791 0.04938 0.05430 0.05480 0.06207 Eigenvalues --- 0.06687 0.08380 0.11012 0.11707 0.12228 Eigenvalues --- 0.14551 0.15461 0.15994 0.16000 0.16000 Eigenvalues --- 0.16227 0.21860 0.21978 0.27871 0.29287 Eigenvalues --- 0.29389 0.32215 0.32825 0.33886 0.33894 Eigenvalues --- 0.33926 0.33938 0.33957 0.34090 0.34098 Eigenvalues --- 1.17725 2.80809 Eigenvectors required to have negative eigenvalues: R8 R7 D10 D2 D6 1 0.39789 -0.32697 -0.24085 -0.23309 -0.21878 D33 D34 D35 D27 D28 1 0.21440 0.21256 0.21251 0.20462 0.20278 RFO step: Lambda0=1.828514353D-05 Lambda=-2.46989672D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00951639 RMS(Int)= 0.00007788 Iteration 2 RMS(Cart)= 0.00007600 RMS(Int)= 0.00002839 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87253 -0.00097 0.00000 -0.00207 -0.00206 2.87046 R2 2.90351 -0.00276 0.00000 -0.00943 -0.00943 2.89408 R3 2.06170 0.00125 0.00000 0.00231 0.00235 2.06405 R4 2.06735 0.00014 0.00000 0.00019 0.00019 2.06754 R5 2.03911 -0.00084 0.00000 -0.00293 -0.00292 2.03619 R6 2.03168 0.00006 0.00000 -0.00018 -0.00017 2.03151 R7 4.50634 0.00191 0.00000 0.05228 0.05228 4.55862 R8 4.42886 0.00007 0.00000 -0.02941 -0.02940 4.39946 R9 4.67481 -0.00023 0.00000 -0.02141 -0.02146 4.65335 R10 4.55449 -0.00020 0.00000 -0.00272 -0.00270 4.55179 R11 2.89155 0.00090 0.00000 0.00316 0.00316 2.89471 R12 2.07293 0.00033 0.00000 0.00094 0.00094 2.07387 R13 2.07576 -0.00015 0.00000 -0.00051 -0.00051 2.07525 R14 2.07116 0.00004 0.00000 0.00016 0.00016 2.07131 R15 2.07372 -0.00022 0.00000 -0.00067 -0.00067 2.07305 R16 2.07411 -0.00015 0.00000 -0.00039 -0.00039 2.07373 R17 4.75760 0.00112 0.00000 0.01151 0.01151 4.76910 R18 2.22188 -0.00012 0.00000 -0.00038 -0.00038 2.22150 A1 1.96499 0.00000 0.00000 0.00105 0.00103 1.96602 A2 1.86931 0.00060 0.00000 0.00640 0.00642 1.87572 A3 1.90009 0.00002 0.00000 0.00026 0.00026 1.90035 A4 1.91894 -0.00010 0.00000 0.00160 0.00157 1.92051 A5 1.92641 -0.00010 0.00000 -0.00486 -0.00486 1.92155 A6 1.88143 -0.00042 0.00000 -0.00439 -0.00440 1.87704 A7 2.10208 -0.00018 0.00000 -0.00030 -0.00039 2.10169 A8 2.11689 0.00010 0.00000 0.00272 0.00264 2.11952 A9 1.74171 0.00165 0.00000 0.00141 0.00143 1.74314 A10 1.63933 0.00023 0.00000 0.00602 0.00601 1.64534 A11 2.04085 0.00010 0.00000 0.00251 0.00242 2.04327 A12 1.60700 -0.00059 0.00000 -0.00963 -0.00969 1.59731 A13 1.56078 -0.00120 0.00000 -0.01331 -0.01325 1.54752 A14 2.89449 -0.00192 0.00000 -0.00635 -0.00639 2.88811 A15 1.97227 -0.00047 0.00000 -0.00136 -0.00135 1.97092 A16 1.89410 0.00006 0.00000 -0.00083 -0.00083 1.89327 A17 1.89363 -0.00005 0.00000 -0.00227 -0.00227 1.89136 A18 1.91793 0.00035 0.00000 0.00380 0.00379 1.92172 A19 1.91265 0.00045 0.00000 0.00394 0.00394 1.91659 A20 1.87032 -0.00034 0.00000 -0.00353 -0.00354 1.86677 A21 1.94430 -0.00034 0.00000 -0.00196 -0.00196 1.94234 A22 1.94289 0.00007 0.00000 0.00055 0.00055 1.94344 A23 1.94045 0.00013 0.00000 0.00090 0.00090 1.94135 A24 1.87826 0.00013 0.00000 0.00067 0.00067 1.87893 A25 1.87739 0.00011 0.00000 0.00056 0.00056 1.87796 A26 1.87736 -0.00010 0.00000 -0.00069 -0.00069 1.87667 A27 1.71007 -0.00092 0.00000 -0.01344 -0.01341 1.69665 A28 0.89792 0.00008 0.00000 0.00339 0.00337 0.90129 A29 0.77040 -0.00009 0.00000 0.00225 0.00224 0.77264 A30 1.07627 -0.00014 0.00000 0.00414 0.00411 1.08038 A31 2.67680 0.00023 0.00000 -0.00071 -0.00072 2.67608 A32 1.25521 0.00014 0.00000 0.00424 0.00421 1.25942 A33 2.65890 -0.00009 0.00000 -0.00216 -0.00214 2.65676 A34 2.28424 -0.00005 0.00000 -0.00314 -0.00313 2.28111 A35 3.18216 0.00003 0.00000 0.00024 0.00024 3.18240 A36 3.14750 -0.00007 0.00000 -0.00151 -0.00151 3.14599 D1 -3.07469 -0.00021 0.00000 -0.01392 -0.01394 -3.08863 D2 -0.17076 -0.00011 0.00000 0.01109 0.01110 -0.15966 D3 1.49317 -0.00048 0.00000 -0.00327 -0.00322 1.48995 D4 -1.58717 -0.00008 0.00000 -0.00675 -0.00681 -1.59398 D5 -0.96338 0.00007 0.00000 -0.00701 -0.00703 -0.97040 D6 1.94056 0.00016 0.00000 0.01801 0.01801 1.95857 D7 -2.67870 -0.00021 0.00000 0.00364 0.00370 -2.67500 D8 0.52414 0.00020 0.00000 0.00017 0.00011 0.52425 D9 1.06649 -0.00009 0.00000 -0.00862 -0.00863 1.05786 D10 -2.31276 0.00000 0.00000 0.01640 0.01641 -2.29635 D11 -0.64883 -0.00036 0.00000 0.00203 0.00210 -0.64674 D12 2.55401 0.00004 0.00000 -0.00144 -0.00150 2.55251 D13 -3.12059 0.00019 0.00000 -0.00876 -0.00876 -3.12934 D14 -0.98880 0.00037 0.00000 -0.00543 -0.00542 -0.99422 D15 1.03785 -0.00003 0.00000 -0.01127 -0.01126 1.02659 D16 1.07992 -0.00049 0.00000 -0.01862 -0.01863 1.06130 D17 -3.07147 -0.00032 0.00000 -0.01528 -0.01529 -3.08676 D18 -1.04482 -0.00072 0.00000 -0.02113 -0.02114 -1.06596 D19 -0.99343 0.00015 0.00000 -0.01120 -0.01120 -1.00463 D20 1.13836 0.00032 0.00000 -0.00786 -0.00786 1.13050 D21 -3.11818 -0.00007 0.00000 -0.01371 -0.01370 -3.13188 D22 -0.48854 0.00001 0.00000 0.00588 0.00586 -0.48268 D23 1.65168 0.00033 0.00000 0.01214 0.01214 1.66382 D24 -2.53073 -0.00011 0.00000 0.00450 0.00449 -2.52623 D25 -0.26827 -0.00013 0.00000 0.00156 0.00158 -0.26669 D26 3.12251 -0.00047 0.00000 -0.01932 -0.01925 3.10326 D27 3.02023 0.00033 0.00000 -0.01109 -0.01109 3.00914 D28 -1.16639 0.00031 0.00000 -0.01120 -0.01120 -1.17759 D29 0.92642 0.00032 0.00000 -0.01110 -0.01110 0.91533 D30 0.90185 0.00032 0.00000 -0.01183 -0.01182 0.89002 D31 2.99841 0.00030 0.00000 -0.01193 -0.01193 2.98648 D32 -1.19196 0.00032 0.00000 -0.01183 -0.01183 -1.20378 D33 -1.14895 0.00026 0.00000 -0.01210 -0.01211 -1.16106 D34 0.94762 0.00025 0.00000 -0.01221 -0.01221 0.93540 D35 3.04043 0.00026 0.00000 -0.01211 -0.01211 3.02832 D36 0.38120 -0.00025 0.00000 -0.00393 -0.00392 0.37728 D37 0.87764 -0.00036 0.00000 -0.00337 -0.00333 0.87430 D38 0.05680 -0.00018 0.00000 -0.00433 -0.00429 0.05251 D39 -2.76630 -0.00018 0.00000 -0.00242 -0.00241 -2.76871 Item Value Threshold Converged? Maximum Force 0.002764 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.032232 0.001800 NO RMS Displacement 0.009531 0.001200 NO Predicted change in Energy=-1.150235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005874 -0.002895 -0.000942 2 6 0 0.448303 -1.361788 -0.515697 3 1 0 0.598238 -2.181532 0.167353 4 1 0 0.435128 -1.595411 -1.564952 5 6 0 -0.223820 1.008329 -1.127929 6 6 0 -0.653744 2.386146 -0.614864 7 1 0 -0.680794 3.122341 -1.426467 8 1 0 -1.653419 2.350552 -0.164510 9 1 0 0.039734 2.759855 0.149104 10 1 0 0.701594 1.094946 -1.711445 11 1 0 -0.991409 0.606204 -1.802537 12 1 0 -0.917656 -0.150724 0.563189 13 1 0 0.760684 0.374967 0.695137 14 35 0 2.824957 -0.985615 -0.686812 15 6 0 -1.717317 -2.202179 -0.670155 16 7 0 -2.793383 -2.664361 -0.772248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518982 0.000000 3 H 2.263996 1.077505 0.000000 4 H 2.272993 1.075031 1.836035 0.000000 5 C 1.531481 2.538510 3.539598 2.721152 0.000000 6 C 2.553333 3.907858 4.800313 4.235695 1.531813 7 H 3.502961 4.712937 5.683947 4.849912 2.183345 8 H 2.884219 4.280425 5.071478 4.679092 2.184833 9 H 2.767029 4.194858 4.972884 4.697092 2.183602 10 H 2.148279 2.743996 3.778343 2.707488 1.097445 11 H 2.147399 2.757122 3.765491 2.634115 1.098177 12 H 1.092247 2.120499 2.564918 2.906223 2.164415 13 H 1.094094 2.140097 2.615460 3.016020 2.166556 14 Br 3.063232 2.412317 2.667976 2.618066 3.669529 15 C 2.872992 2.328094 2.462446 2.408702 3.570358 16 N 3.938801 3.503005 3.552333 3.492036 4.496423 6 7 8 9 10 6 C 0.000000 7 H 1.096091 0.000000 8 H 1.097012 1.770366 0.000000 9 H 1.097368 1.770023 1.769929 0.000000 10 H 2.169477 2.470331 3.084744 2.582949 0.000000 11 H 2.166282 2.562978 2.482770 3.083889 1.764491 12 H 2.809478 3.837680 2.706895 3.091850 3.057389 13 H 2.785956 3.758607 3.235711 2.550611 2.512668 14 Br 4.845133 5.450934 5.608803 4.741812 3.144404 15 C 4.710305 5.476943 4.581171 5.327307 4.219770 16 N 5.487299 6.194914 5.178631 6.188503 5.218175 11 12 13 14 15 11 H 0.000000 12 H 2.484963 0.000000 13 H 3.059685 1.763685 0.000000 14 Br 4.282917 4.033200 2.832347 0.000000 15 C 3.113880 2.523700 3.827034 4.702400 0.000000 16 N 3.873655 3.408829 4.901237 5.864404 1.175565 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.819039 0.551342 0.642507 2 6 0 -0.318094 -0.786269 0.125634 3 1 0 -0.134118 -1.600269 0.807232 4 1 0 -0.319804 -1.018040 -0.924113 5 6 0 -1.090291 1.554160 -0.482753 6 6 0 -1.579552 2.911217 0.032487 7 1 0 -1.636998 3.647278 -0.777655 8 1 0 -2.577403 2.831889 0.481303 9 1 0 -0.903772 3.312686 0.798229 10 1 0 -0.168635 1.681564 -1.064736 11 1 0 -1.839019 1.120939 -1.159303 12 1 0 -1.736163 0.362905 1.204982 13 1 0 -0.082068 0.959729 1.340459 14 35 0 2.040497 -0.308275 -0.041234 15 6 0 -2.445508 -1.718331 -0.033707 16 7 0 -3.500646 -2.225968 -0.138318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6267863 0.7711042 0.5423743 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.8228926841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.819039 0.551342 0.642507 2 C 2 1.9255 1.100 -0.318094 -0.786269 0.125634 3 H 3 1.4430 1.100 -0.134118 -1.600269 0.807232 4 H 4 1.4430 1.100 -0.319804 -1.018040 -0.924113 5 C 5 1.9255 1.100 -1.090291 1.554160 -0.482753 6 C 6 1.9255 1.100 -1.579552 2.911217 0.032487 7 H 7 1.4430 1.100 -1.636998 3.647278 -0.777655 8 H 8 1.4430 1.100 -2.577403 2.831889 0.481303 9 H 9 1.4430 1.100 -0.903772 3.312686 0.798229 10 H 10 1.4430 1.100 -0.168635 1.681564 -1.064736 11 H 11 1.4430 1.100 -1.839019 1.120939 -1.159303 12 H 12 1.4430 1.100 -1.736163 0.362905 1.204982 13 H 13 1.4430 1.100 -0.082068 0.959729 1.340459 14 Br 14 2.0945 1.100 2.040497 -0.308275 -0.041234 15 C 15 1.9255 1.100 -2.445508 -1.718331 -0.033707 16 N 16 1.8300 1.100 -3.500646 -2.225968 -0.138318 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.53D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.000178 0.000526 -0.002824 Ang= 0.33 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= 6858432. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 314. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1022 331. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 314. Iteration 1 A^-1*A deviation from orthogonality is 9.19D-15 for 1168 1147. Error on total polarization charges = 0.01016 SCF Done: E(RB3LYP) = -2822.48795000 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000419296 -0.001659319 -0.002278245 2 6 -0.006359302 0.000691395 0.001059158 3 1 0.001036639 0.000156422 -0.000061819 4 1 0.000976297 0.000218202 -0.000194482 5 6 -0.000087015 -0.000103197 0.000772752 6 6 -0.000124804 0.000227558 -0.000114942 7 1 -0.000463133 -0.000158041 -0.000074605 8 1 0.000246533 -0.000206490 0.000409194 9 1 0.000292531 0.000093836 -0.000400542 10 1 0.000182140 0.000033858 0.000256278 11 1 0.000253099 0.000410557 -0.000785362 12 1 -0.000024086 0.001810448 0.001666529 13 1 0.000018121 -0.000273204 0.000654544 14 35 0.001652046 -0.000397579 -0.000374113 15 6 0.001569507 -0.001082668 -0.000595092 16 7 0.000412131 0.000238220 0.000060747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006359302 RMS 0.001194814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001590441 RMS 0.000420499 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01710 0.00369 0.00586 0.00713 0.02232 Eigenvalues --- 0.02841 0.03476 0.03516 0.03570 0.04047 Eigenvalues --- 0.04123 0.04827 0.05430 0.05481 0.06092 Eigenvalues --- 0.06696 0.08423 0.11009 0.11696 0.12229 Eigenvalues --- 0.14537 0.15447 0.15989 0.16000 0.16003 Eigenvalues --- 0.16221 0.21319 0.21948 0.27780 0.29290 Eigenvalues --- 0.29426 0.32128 0.32816 0.33885 0.33894 Eigenvalues --- 0.33926 0.33938 0.33957 0.34075 0.34086 Eigenvalues --- 1.17702 2.80809 Eigenvectors required to have negative eigenvalues: R8 R7 D6 D10 D2 1 -0.49660 0.46886 0.28229 0.26717 0.25918 R9 D1 A13 D9 D5 1 -0.17744 -0.17516 -0.17043 -0.16717 -0.15206 RFO step: Lambda0=3.563740315D-04 Lambda=-2.85707146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02621944 RMS(Int)= 0.00048800 Iteration 2 RMS(Cart)= 0.00046257 RMS(Int)= 0.00015874 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00015874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87046 -0.00097 0.00000 -0.00180 -0.00186 2.86860 R2 2.89408 0.00011 0.00000 0.00007 0.00007 2.89415 R3 2.06405 0.00051 0.00000 0.00200 0.00204 2.06608 R4 2.06754 0.00033 0.00000 0.00110 0.00110 2.06864 R5 2.03619 0.00010 0.00000 0.00005 0.00018 2.03637 R6 2.03151 0.00021 0.00000 0.00074 0.00069 2.03220 R7 4.55862 0.00159 0.00000 -0.05590 -0.05590 4.50272 R8 4.39946 -0.00108 0.00000 0.07316 0.07320 4.47266 R9 4.65335 -0.00035 0.00000 0.01069 0.01044 4.66379 R10 4.55179 -0.00056 0.00000 0.03201 0.03228 4.58406 R11 2.89471 -0.00009 0.00000 -0.00038 -0.00038 2.89433 R12 2.07387 0.00002 0.00000 0.00012 0.00012 2.07399 R13 2.07525 0.00015 0.00000 0.00031 0.00031 2.07557 R14 2.07131 -0.00004 0.00000 -0.00008 -0.00008 2.07123 R15 2.07305 -0.00005 0.00000 0.00005 0.00005 2.07310 R16 2.07373 -0.00006 0.00000 -0.00020 -0.00020 2.07352 R17 4.76910 0.00104 0.00000 0.04748 0.04743 4.81654 R18 2.22150 -0.00047 0.00000 0.00085 0.00085 2.22234 A1 1.96602 0.00008 0.00000 0.00365 0.00354 1.96956 A2 1.87572 0.00033 0.00000 0.00806 0.00794 1.88366 A3 1.90035 -0.00019 0.00000 -0.00323 -0.00309 1.89726 A4 1.92051 -0.00007 0.00000 -0.00089 -0.00075 1.91975 A5 1.92155 0.00015 0.00000 -0.00037 -0.00039 1.92116 A6 1.87704 -0.00032 0.00000 -0.00763 -0.00768 1.86935 A7 2.10169 0.00021 0.00000 -0.00266 -0.00308 2.09861 A8 2.11952 0.00005 0.00000 -0.00279 -0.00307 2.11645 A9 1.74314 0.00074 0.00000 0.01198 0.01208 1.75522 A10 1.64534 0.00052 0.00000 0.00310 0.00296 1.64830 A11 2.04327 -0.00005 0.00000 -0.00343 -0.00379 2.03948 A12 1.59731 -0.00077 0.00000 0.01122 0.01082 1.60813 A13 1.54752 -0.00106 0.00000 0.01958 0.01998 1.56750 A14 2.88811 -0.00128 0.00000 -0.01204 -0.01230 2.87580 A15 1.97092 -0.00002 0.00000 0.00013 0.00013 1.97104 A16 1.89327 0.00006 0.00000 0.00111 0.00111 1.89438 A17 1.89136 0.00027 0.00000 0.00206 0.00206 1.89342 A18 1.92172 -0.00003 0.00000 -0.00094 -0.00094 1.92078 A19 1.91659 -0.00016 0.00000 0.00004 0.00004 1.91663 A20 1.86677 -0.00012 0.00000 -0.00250 -0.00250 1.86427 A21 1.94234 0.00002 0.00000 -0.00021 -0.00021 1.94212 A22 1.94344 -0.00012 0.00000 -0.00076 -0.00076 1.94268 A23 1.94135 -0.00014 0.00000 -0.00034 -0.00034 1.94101 A24 1.87893 0.00007 0.00000 0.00031 0.00031 1.87924 A25 1.87796 0.00007 0.00000 0.00069 0.00069 1.87865 A26 1.87667 0.00012 0.00000 0.00040 0.00040 1.87707 A27 1.69665 -0.00084 0.00000 0.01298 0.01289 1.70954 A28 0.90129 -0.00003 0.00000 -0.00954 -0.00948 0.89181 A29 0.77264 0.00013 0.00000 -0.00435 -0.00441 0.76823 A30 1.08038 0.00004 0.00000 -0.00653 -0.00667 1.07371 A31 2.67608 0.00001 0.00000 0.00325 0.00334 2.67942 A32 1.25942 0.00009 0.00000 -0.01666 -0.01670 1.24271 A33 2.65676 -0.00008 0.00000 0.00494 0.00498 2.66174 A34 2.28111 -0.00007 0.00000 0.00894 0.00894 2.29005 A35 3.18240 -0.00011 0.00000 -0.00060 -0.00054 3.18186 A36 3.14599 -0.00007 0.00000 -0.00113 -0.00109 3.14490 D1 -3.08863 -0.00061 0.00000 0.00170 0.00162 -3.08702 D2 -0.15966 0.00058 0.00000 -0.04857 -0.04862 -0.20828 D3 1.48995 -0.00020 0.00000 -0.01831 -0.01788 1.47207 D4 -1.59398 0.00006 0.00000 -0.03001 -0.03018 -1.62416 D5 -0.97040 -0.00042 0.00000 0.00836 0.00837 -0.96203 D6 1.95857 0.00077 0.00000 -0.04191 -0.04187 1.91670 D7 -2.67500 -0.00001 0.00000 -0.01166 -0.01113 -2.68613 D8 0.52425 0.00025 0.00000 -0.02335 -0.02342 0.50082 D9 1.05786 -0.00072 0.00000 0.00202 0.00195 1.05981 D10 -2.29635 0.00048 0.00000 -0.04825 -0.04829 -2.34463 D11 -0.64674 -0.00031 0.00000 -0.01800 -0.01755 -0.66428 D12 2.55251 -0.00005 0.00000 -0.02969 -0.02984 2.52267 D13 -3.12934 0.00012 0.00000 -0.02524 -0.02530 3.12854 D14 -0.99422 0.00011 0.00000 -0.02556 -0.02563 -1.01984 D15 1.02659 0.00015 0.00000 -0.02683 -0.02689 0.99970 D16 1.06130 -0.00030 0.00000 -0.03727 -0.03723 1.02406 D17 -3.08676 -0.00032 0.00000 -0.03760 -0.03756 -3.12432 D18 -1.06596 -0.00028 0.00000 -0.03886 -0.03882 -1.10478 D19 -1.00463 0.00004 0.00000 -0.02714 -0.02711 -1.03174 D20 1.13050 0.00003 0.00000 -0.02746 -0.02744 1.10306 D21 -3.13188 0.00007 0.00000 -0.02872 -0.02870 3.12260 D22 -0.48268 0.00009 0.00000 0.01693 0.01721 -0.46547 D23 1.66382 0.00036 0.00000 0.02602 0.02622 1.69004 D24 -2.52623 0.00031 0.00000 0.02047 0.02072 -2.50551 D25 -0.26669 -0.00010 0.00000 0.01212 0.01213 -0.25455 D26 3.10326 -0.00025 0.00000 -0.04624 -0.04569 3.05757 D27 3.00914 0.00025 0.00000 0.03654 0.03654 3.04568 D28 -1.17759 0.00027 0.00000 0.03627 0.03627 -1.14132 D29 0.91533 0.00024 0.00000 0.03604 0.03604 0.95137 D30 0.89002 0.00022 0.00000 0.03570 0.03570 0.92573 D31 2.98648 0.00024 0.00000 0.03543 0.03543 3.02192 D32 -1.20378 0.00020 0.00000 0.03520 0.03520 -1.16858 D33 -1.16106 0.00047 0.00000 0.03929 0.03929 -1.12176 D34 0.93540 0.00049 0.00000 0.03902 0.03902 0.97442 D35 3.02832 0.00046 0.00000 0.03879 0.03879 3.06711 D36 0.37728 -0.00014 0.00000 -0.01765 -0.01762 0.35966 D37 0.87430 -0.00007 0.00000 -0.01984 -0.01989 0.85442 D38 0.05251 -0.00018 0.00000 -0.02169 -0.02169 0.03082 D39 -2.76871 -0.00007 0.00000 -0.01652 -0.01653 -2.78524 Item Value Threshold Converged? Maximum Force 0.001590 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.106975 0.001800 NO RMS Displacement 0.026251 0.001200 NO Predicted change in Energy= 3.486231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012986 0.001537 -0.007805 2 6 0 0.456462 -1.355979 -0.522391 3 1 0 0.589481 -2.178468 0.161014 4 1 0 0.415521 -1.596417 -1.569764 5 6 0 -0.195680 1.023439 -1.129288 6 6 0 -0.660758 2.388640 -0.613761 7 1 0 -0.708143 3.124795 -1.424407 8 1 0 -1.658686 2.325494 -0.162493 9 1 0 0.023638 2.778759 0.150041 10 1 0 0.745803 1.131065 -1.682962 11 1 0 -0.934800 0.620306 -1.834656 12 1 0 -0.917452 -0.137312 0.549300 13 1 0 0.761120 0.369625 0.701510 14 35 0 2.806886 -1.008629 -0.702075 15 6 0 -1.739696 -2.228674 -0.653408 16 7 0 -2.813713 -2.699349 -0.742629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517998 0.000000 3 H 2.261253 1.077601 0.000000 4 H 2.270509 1.075396 1.834295 0.000000 5 C 1.531519 2.540717 3.540278 2.726029 0.000000 6 C 2.553307 3.908797 4.798108 4.237098 1.531613 7 H 3.504502 4.716701 5.685243 4.855265 2.182982 8 H 2.866914 4.261059 5.044263 4.654475 2.184130 9 H 2.781725 4.211361 4.989429 4.717359 2.183102 10 H 2.149188 2.759716 3.791793 2.749739 1.097510 11 H 2.149084 2.750155 3.760222 2.609099 1.098344 12 H 1.093325 2.126337 2.566696 2.897626 2.164707 13 H 1.094678 2.137395 2.610435 3.023814 2.166740 14 Br 3.050954 2.382736 2.651477 2.610940 3.650646 15 C 2.909044 2.366828 2.467969 2.425782 3.631347 16 N 3.978062 3.542202 3.559441 3.511206 4.567576 6 7 8 9 10 6 C 0.000000 7 H 1.096046 0.000000 8 H 1.097037 1.770548 0.000000 9 H 1.097262 1.770347 1.770124 0.000000 10 H 2.168663 2.481082 3.085458 2.568330 0.000000 11 H 2.166262 2.547968 2.495557 3.084890 1.763041 12 H 2.792675 3.818465 2.668613 3.090070 3.059116 13 H 2.797873 3.777462 3.229146 2.579133 2.503144 14 Br 4.855284 5.473791 5.599005 4.776702 3.128657 15 C 4.741863 5.506194 4.581267 5.369289 4.304130 16 N 5.526251 6.230481 5.188419 6.233545 5.312858 11 12 13 14 15 11 H 0.000000 12 H 2.501507 0.000000 13 H 3.061230 1.760044 0.000000 14 Br 4.235137 4.024403 2.838097 0.000000 15 C 3.187459 2.548801 3.852407 4.707684 0.000000 16 N 3.967738 3.439320 4.927836 5.869524 1.176014 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.807786 0.568427 0.635624 2 6 0 -0.304707 -0.767359 0.118996 3 1 0 -0.143683 -1.586851 0.799973 4 1 0 -0.327082 -1.004429 -0.929706 5 6 0 -1.048958 1.586085 -0.483197 6 6 0 -1.573943 2.928659 0.034223 7 1 0 -1.644811 3.665992 -0.773636 8 1 0 -2.572132 2.822544 0.476768 9 1 0 -0.912479 3.342989 0.805442 10 1 0 -0.108143 1.734801 -1.028431 11 1 0 -1.765046 1.156237 -1.196504 12 1 0 -1.736311 0.388952 1.184248 13 1 0 -0.081285 0.963611 1.352804 14 35 0 2.030878 -0.323055 -0.039334 15 6 0 -2.462023 -1.728795 -0.034306 16 7 0 -3.515035 -2.242715 -0.134612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6018879 0.7742338 0.5409363 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.9841913600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.807786 0.568427 0.635624 2 C 2 1.9255 1.100 -0.304707 -0.767359 0.118996 3 H 3 1.4430 1.100 -0.143683 -1.586851 0.799973 4 H 4 1.4430 1.100 -0.327082 -1.004429 -0.929706 5 C 5 1.9255 1.100 -1.048958 1.586085 -0.483197 6 C 6 1.9255 1.100 -1.573943 2.928659 0.034223 7 H 7 1.4430 1.100 -1.644811 3.665992 -0.773636 8 H 8 1.4430 1.100 -2.572132 2.822544 0.476768 9 H 9 1.4430 1.100 -0.912479 3.342989 0.805442 10 H 10 1.4430 1.100 -0.108143 1.734801 -1.028431 11 H 11 1.4430 1.100 -1.765046 1.156237 -1.196504 12 H 12 1.4430 1.100 -1.736311 0.388952 1.184248 13 H 13 1.4430 1.100 -0.081285 0.963611 1.352804 14 Br 14 2.0945 1.100 2.030878 -0.323055 -0.039334 15 C 15 1.9255 1.100 -2.462023 -1.728795 -0.034306 16 N 16 1.8300 1.100 -3.515035 -2.242715 -0.134612 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.53D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000155 0.000569 0.002365 Ang= -0.28 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= 6840300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 955 207. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 9.53D-15 for 1183 1148. Error on total polarization charges = 0.01012 SCF Done: E(RB3LYP) = -2822.48797540 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000237718 -0.000947079 -0.001233407 2 6 -0.001037302 0.001393878 0.001490621 3 1 0.000503530 0.000224914 -0.000177452 4 1 0.000066832 0.000060633 -0.000041196 5 6 0.000046842 -0.000114267 0.000351226 6 6 -0.000060165 0.000058318 -0.000090505 7 1 -0.000304612 -0.000114702 -0.000055397 8 1 0.000190896 -0.000156390 0.000306427 9 1 0.000237821 0.000104833 -0.000258922 10 1 0.000121920 -0.000068468 0.000168743 11 1 -0.000011606 0.000355426 -0.000395413 12 1 0.000107550 0.000761830 0.000519555 13 1 -0.000059514 -0.000101454 0.000478127 14 35 0.000106658 -0.000444019 -0.000345803 15 6 -0.000225643 -0.001014938 -0.000761015 16 7 0.000079075 0.000001483 0.000044412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490621 RMS 0.000500936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160333 RMS 0.000245484 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01354 0.00320 0.00576 0.00675 0.01040 Eigenvalues --- 0.02731 0.03381 0.03515 0.03562 0.03946 Eigenvalues --- 0.04098 0.04830 0.05430 0.05481 0.06117 Eigenvalues --- 0.06695 0.08411 0.11009 0.11688 0.12227 Eigenvalues --- 0.14552 0.15445 0.15988 0.15998 0.16000 Eigenvalues --- 0.16224 0.21077 0.21942 0.27730 0.29290 Eigenvalues --- 0.29423 0.32106 0.32821 0.33884 0.33894 Eigenvalues --- 0.33925 0.33938 0.33957 0.34074 0.34114 Eigenvalues --- 1.17682 2.80831 Eigenvectors required to have negative eigenvalues: R8 R7 D10 D6 D2 1 -0.50649 0.46392 0.27589 0.27260 0.26105 R9 A13 R10 D1 D5 1 -0.17346 -0.16121 -0.15964 -0.15352 -0.14197 RFO step: Lambda0=4.682532865D-07 Lambda=-1.43407728D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01710452 RMS(Int)= 0.00017692 Iteration 2 RMS(Cart)= 0.00019689 RMS(Int)= 0.00002578 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86860 -0.00096 0.00000 -0.00404 -0.00402 2.86459 R2 2.89415 0.00000 0.00000 0.00027 0.00027 2.89442 R3 2.06608 0.00027 0.00000 0.00027 0.00027 2.06636 R4 2.06864 0.00023 0.00000 0.00146 0.00146 2.07011 R5 2.03637 -0.00019 0.00000 -0.00080 -0.00079 2.03558 R6 2.03220 0.00012 0.00000 0.00016 0.00017 2.03238 R7 4.50272 0.00007 0.00000 0.01732 0.01732 4.52004 R8 4.47266 0.00014 0.00000 -0.01348 -0.01348 4.45918 R9 4.66379 0.00006 0.00000 -0.00093 -0.00094 4.66285 R10 4.58406 -0.00027 0.00000 -0.01009 -0.01009 4.57397 R11 2.89433 -0.00015 0.00000 -0.00075 -0.00075 2.89358 R12 2.07399 0.00001 0.00000 0.00008 0.00008 2.07408 R13 2.07557 0.00013 0.00000 0.00067 0.00067 2.07624 R14 2.07123 -0.00002 0.00000 -0.00003 -0.00003 2.07119 R15 2.07310 -0.00004 0.00000 -0.00014 -0.00014 2.07296 R16 2.07352 0.00000 0.00000 -0.00008 -0.00008 2.07345 R17 4.81654 0.00076 0.00000 0.02926 0.02926 4.84579 R18 2.22234 -0.00008 0.00000 -0.00017 -0.00017 2.22218 A1 1.96956 0.00010 0.00000 0.00215 0.00216 1.97172 A2 1.88366 0.00004 0.00000 0.00277 0.00280 1.88646 A3 1.89726 -0.00009 0.00000 -0.00315 -0.00317 1.89409 A4 1.91975 -0.00005 0.00000 0.00042 0.00036 1.92012 A5 1.92116 0.00008 0.00000 0.00016 0.00016 1.92132 A6 1.86935 -0.00009 0.00000 -0.00259 -0.00257 1.86679 A7 2.09861 0.00020 0.00000 0.00281 0.00276 2.10137 A8 2.11645 -0.00012 0.00000 -0.00028 -0.00035 2.11610 A9 1.75522 0.00076 0.00000 0.00002 -0.00001 1.75522 A10 1.64830 0.00038 0.00000 0.01107 0.01107 1.65936 A11 2.03948 -0.00004 0.00000 0.00210 0.00203 2.04151 A12 1.60813 -0.00043 0.00000 -0.00809 -0.00803 1.60010 A13 1.56750 -0.00054 0.00000 -0.01025 -0.01028 1.55722 A14 2.87580 -0.00116 0.00000 -0.01168 -0.01168 2.86412 A15 1.97104 -0.00008 0.00000 -0.00010 -0.00010 1.97095 A16 1.89438 0.00005 0.00000 0.00079 0.00079 1.89517 A17 1.89342 0.00019 0.00000 0.00268 0.00268 1.89610 A18 1.92078 0.00001 0.00000 -0.00041 -0.00041 1.92036 A19 1.91663 -0.00012 0.00000 -0.00200 -0.00200 1.91463 A20 1.86427 -0.00004 0.00000 -0.00095 -0.00095 1.86332 A21 1.94212 0.00001 0.00000 0.00062 0.00062 1.94274 A22 1.94268 -0.00010 0.00000 -0.00133 -0.00133 1.94135 A23 1.94101 -0.00008 0.00000 -0.00123 -0.00123 1.93978 A24 1.87924 0.00007 0.00000 0.00094 0.00094 1.88018 A25 1.87865 0.00004 0.00000 0.00066 0.00066 1.87931 A26 1.87707 0.00008 0.00000 0.00046 0.00046 1.87753 A27 1.70954 -0.00022 0.00000 -0.00860 -0.00863 1.70091 A28 0.89181 -0.00024 0.00000 -0.00221 -0.00223 0.88958 A29 0.76823 -0.00001 0.00000 0.00132 0.00130 0.76953 A30 1.07371 -0.00022 0.00000 -0.00040 -0.00041 1.07330 A31 2.67942 0.00006 0.00000 -0.00032 -0.00032 2.67910 A32 1.24271 -0.00022 0.00000 -0.00214 -0.00216 1.24055 A33 2.66174 0.00004 0.00000 -0.00074 -0.00074 2.66100 A34 2.29005 0.00016 0.00000 0.00180 0.00181 2.29186 A35 3.18186 -0.00009 0.00000 -0.00041 -0.00042 3.18144 A36 3.14490 0.00003 0.00000 0.00005 0.00007 3.14497 D1 -3.08702 -0.00012 0.00000 -0.01867 -0.01869 -3.10571 D2 -0.20828 0.00007 0.00000 0.00249 0.00249 -0.20579 D3 1.47207 -0.00013 0.00000 -0.00983 -0.00989 1.46218 D4 -1.62416 0.00010 0.00000 -0.00538 -0.00535 -1.62951 D5 -0.96203 -0.00009 0.00000 -0.01484 -0.01489 -0.97692 D6 1.91670 0.00011 0.00000 0.00632 0.00630 1.92300 D7 -2.68613 -0.00010 0.00000 -0.00600 -0.00608 -2.69222 D8 0.50082 0.00013 0.00000 -0.00154 -0.00154 0.49928 D9 1.05981 -0.00023 0.00000 -0.01806 -0.01808 1.04173 D10 -2.34463 -0.00003 0.00000 0.00310 0.00311 -2.34153 D11 -0.66428 -0.00023 0.00000 -0.00922 -0.00928 -0.67356 D12 2.52267 -0.00001 0.00000 -0.00476 -0.00474 2.51794 D13 3.12854 0.00006 0.00000 0.01592 0.01593 -3.13871 D14 -1.01984 0.00006 0.00000 0.01589 0.01590 -1.00394 D15 0.99970 0.00014 0.00000 0.01662 0.01663 1.01633 D16 1.02406 -0.00003 0.00000 0.01065 0.01064 1.03470 D17 -3.12432 -0.00003 0.00000 0.01062 0.01061 -3.11371 D18 -1.10478 0.00005 0.00000 0.01135 0.01134 -1.09344 D19 -1.03174 0.00007 0.00000 0.01347 0.01346 -1.01828 D20 1.10306 0.00006 0.00000 0.01344 0.01343 1.11650 D21 3.12260 0.00015 0.00000 0.01417 0.01416 3.13676 D22 -0.46547 -0.00002 0.00000 0.00702 0.00696 -0.45851 D23 1.69004 0.00009 0.00000 0.01173 0.01169 1.70173 D24 -2.50551 0.00011 0.00000 0.01062 0.01057 -2.49494 D25 -0.25455 -0.00010 0.00000 0.00205 0.00203 -0.25252 D26 3.05757 -0.00001 0.00000 0.01157 0.01149 3.06906 D27 3.04568 0.00019 0.00000 0.02760 0.02760 3.07328 D28 -1.14132 0.00022 0.00000 0.02831 0.02831 -1.11300 D29 0.95137 0.00019 0.00000 0.02718 0.02718 0.97855 D30 0.92573 0.00018 0.00000 0.02695 0.02695 0.95268 D31 3.02192 0.00020 0.00000 0.02766 0.02766 3.04958 D32 -1.16858 0.00018 0.00000 0.02653 0.02653 -1.14206 D33 -1.12176 0.00029 0.00000 0.02954 0.02954 -1.09222 D34 0.97442 0.00031 0.00000 0.03026 0.03025 1.00468 D35 3.06711 0.00029 0.00000 0.02912 0.02912 3.09623 D36 0.35966 -0.00005 0.00000 -0.00432 -0.00428 0.35538 D37 0.85442 -0.00005 0.00000 -0.00444 -0.00442 0.85000 D38 0.03082 -0.00013 0.00000 -0.00682 -0.00680 0.02402 D39 -2.78524 -0.00008 0.00000 -0.00437 -0.00435 -2.78959 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.067457 0.001800 NO RMS Displacement 0.017089 0.001200 NO Predicted change in Energy=-7.235954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000836 0.001716 -0.007593 2 6 0 0.445306 -1.354524 -0.516950 3 1 0 0.589834 -2.173395 0.167801 4 1 0 0.414481 -1.594603 -1.564845 5 6 0 -0.200988 1.025270 -1.129319 6 6 0 -0.647744 2.395969 -0.613355 7 1 0 -0.716130 3.125481 -1.428471 8 1 0 -1.632446 2.338129 -0.133414 9 1 0 0.059334 2.789592 0.127584 10 1 0 0.739527 1.121732 -1.686769 11 1 0 -0.947786 0.633130 -1.833348 12 1 0 -0.933876 -0.133801 0.546254 13 1 0 0.744604 0.367582 0.706885 14 35 0 2.803614 -0.999910 -0.700888 15 6 0 -1.733006 -2.250276 -0.661005 16 7 0 -2.800919 -2.733260 -0.756341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515873 0.000000 3 H 2.260699 1.077182 0.000000 4 H 2.268425 1.075487 1.835160 0.000000 5 C 1.531664 2.540888 3.541098 2.726209 0.000000 6 C 2.553016 3.907717 4.798009 4.237725 1.531217 7 H 3.505489 4.717017 5.686099 4.855520 2.183060 8 H 2.852510 4.254391 5.038165 4.658893 2.182773 9 H 2.791800 4.211662 4.991421 4.712919 2.181836 10 H 2.149932 2.754431 3.784138 2.738429 1.097553 11 H 2.151460 2.761228 3.774315 2.625006 1.098698 12 H 1.093469 2.126666 2.573881 2.899783 2.165205 13 H 1.095453 2.133776 2.602140 3.019919 2.167566 14 Br 3.057589 2.391903 2.651888 2.609222 3.648635 15 C 2.915274 2.359696 2.467472 2.420441 3.646312 16 N 3.985120 3.534996 3.558749 3.505569 4.585335 6 7 8 9 10 6 C 0.000000 7 H 1.096029 0.000000 8 H 1.096963 1.771082 0.000000 9 H 1.097220 1.770727 1.770328 0.000000 10 H 2.168045 2.490114 3.085254 2.556618 0.000000 11 H 2.164719 2.535627 2.503109 3.083808 1.762737 12 H 2.797553 3.817050 2.657139 3.115763 3.059907 13 H 2.792136 3.781468 3.199926 2.582889 2.509651 14 Br 4.842678 5.471456 5.580606 4.751606 3.119901 15 C 4.771546 5.524654 4.619732 5.406905 4.305351 16 N 5.564674 6.254835 5.241408 6.282060 5.316147 11 12 13 14 15 11 H 0.000000 12 H 2.500176 0.000000 13 H 3.063900 1.759114 0.000000 14 Br 4.245266 4.034146 2.844536 0.000000 15 C 3.210138 2.564283 3.855237 4.705946 0.000000 16 N 3.990818 3.455400 4.932240 5.866717 1.175926 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.812768 0.578371 0.636580 2 6 0 -0.323726 -0.762830 0.126785 3 1 0 -0.159983 -1.579040 0.810386 4 1 0 -0.340399 -1.000776 -0.921917 5 6 0 -1.035123 1.598773 -0.483835 6 6 0 -1.525246 2.954391 0.032600 7 1 0 -1.609383 3.683870 -0.781070 8 1 0 -2.511076 2.866473 0.505609 9 1 0 -0.835025 3.366427 0.779403 10 1 0 -0.094062 1.724224 -1.034554 11 1 0 -1.765338 1.186957 -1.193997 12 1 0 -1.745191 0.414112 1.183646 13 1 0 -0.083213 0.963857 1.357114 14 35 0 2.024406 -0.338971 -0.040015 15 6 0 -2.473898 -1.721419 -0.034566 16 7 0 -3.526566 -2.235122 -0.138495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5865758 0.7772852 0.5407505 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.7353910943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.812768 0.578371 0.636580 2 C 2 1.9255 1.100 -0.323726 -0.762830 0.126785 3 H 3 1.4430 1.100 -0.159983 -1.579040 0.810386 4 H 4 1.4430 1.100 -0.340399 -1.000776 -0.921917 5 C 5 1.9255 1.100 -1.035123 1.598773 -0.483835 6 C 6 1.9255 1.100 -1.525246 2.954391 0.032600 7 H 7 1.4430 1.100 -1.609383 3.683870 -0.781070 8 H 8 1.4430 1.100 -2.511076 2.866473 0.505609 9 H 9 1.4430 1.100 -0.835025 3.366427 0.779403 10 H 10 1.4430 1.100 -0.094062 1.724224 -1.034554 11 H 11 1.4430 1.100 -1.765338 1.186957 -1.193997 12 H 12 1.4430 1.100 -1.745191 0.414112 1.183646 13 H 13 1.4430 1.100 -0.083213 0.963857 1.357114 14 Br 14 2.0945 1.100 2.024406 -0.338971 -0.040015 15 C 15 1.9255 1.100 -2.473898 -1.721419 -0.034566 16 N 16 1.8300 1.100 -3.526566 -2.235122 -0.138495 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.53D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000307 0.000016 0.004295 Ang= 0.49 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= 6786048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 901 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1058. Iteration 1 A^-1*A deviation from orthogonality is 5.31D-15 for 1158 1142. Error on total polarization charges = 0.01013 SCF Done: E(RB3LYP) = -2822.48810356 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000663747 -0.000123050 -0.000467232 2 6 -0.002089512 0.000318930 0.000151552 3 1 0.000416626 0.000069163 -0.000025605 4 1 0.000149378 -0.000024869 0.000188958 5 6 -0.000158424 -0.000125179 -0.000143044 6 6 0.000086586 -0.000017635 0.000156731 7 1 -0.000240437 -0.000139173 -0.000036031 8 1 0.000072898 0.000008239 0.000247800 9 1 0.000121400 0.000180109 -0.000173625 10 1 0.000132204 -0.000109230 0.000278477 11 1 0.000136758 0.000075545 -0.000129852 12 1 0.000021692 0.000595785 0.000403256 13 1 -0.000361767 -0.000054817 0.000153277 14 35 0.000629512 -0.000188637 -0.000205962 15 6 0.000194123 -0.000490702 -0.000404199 16 7 0.000225218 0.000025521 0.000005499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089512 RMS 0.000395543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627360 RMS 0.000165445 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01533 0.00270 0.00423 0.00579 0.00708 Eigenvalues --- 0.02640 0.03314 0.03515 0.03567 0.03814 Eigenvalues --- 0.04103 0.04834 0.05430 0.05479 0.06119 Eigenvalues --- 0.06694 0.08415 0.11008 0.11673 0.12227 Eigenvalues --- 0.14536 0.15431 0.15983 0.15990 0.16000 Eigenvalues --- 0.16217 0.20788 0.21941 0.27711 0.29289 Eigenvalues --- 0.29414 0.32093 0.32819 0.33883 0.33894 Eigenvalues --- 0.33925 0.33938 0.33957 0.34064 0.34110 Eigenvalues --- 1.17665 2.80830 Eigenvectors required to have negative eigenvalues: R8 R7 D6 D10 D2 1 -0.50928 0.50138 0.26952 0.26359 0.25256 D1 D9 R10 A13 D5 1 -0.19234 -0.18130 -0.17635 -0.17611 -0.17537 RFO step: Lambda0=4.237588626D-05 Lambda=-1.93726291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02654314 RMS(Int)= 0.00056454 Iteration 2 RMS(Cart)= 0.00058443 RMS(Int)= 0.00002878 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86459 -0.00022 0.00000 -0.00280 -0.00285 2.86174 R2 2.89442 -0.00024 0.00000 -0.00193 -0.00193 2.89250 R3 2.06636 0.00017 0.00000 0.00152 0.00151 2.06786 R4 2.07011 -0.00016 0.00000 -0.00007 -0.00007 2.07003 R5 2.03558 0.00001 0.00000 -0.00023 -0.00022 2.03536 R6 2.03238 -0.00011 0.00000 -0.00090 -0.00089 2.03148 R7 4.52004 0.00061 0.00000 -0.01190 -0.01190 4.50814 R8 4.45918 -0.00022 0.00000 0.03526 0.03524 4.49442 R9 4.66285 -0.00006 0.00000 0.01523 0.01519 4.67804 R10 4.57397 -0.00029 0.00000 -0.00262 -0.00256 4.57141 R11 2.89358 0.00008 0.00000 0.00020 0.00020 2.89378 R12 2.07408 -0.00004 0.00000 -0.00021 -0.00021 2.07386 R13 2.07624 -0.00004 0.00000 0.00009 0.00009 2.07632 R14 2.07119 -0.00005 0.00000 -0.00036 -0.00036 2.07083 R15 2.07296 0.00004 0.00000 0.00042 0.00042 2.07338 R16 2.07345 0.00002 0.00000 0.00006 0.00006 2.07351 R17 4.84579 0.00055 0.00000 0.06327 0.06330 4.90909 R18 2.22218 -0.00022 0.00000 0.00019 0.00019 2.22236 A1 1.97172 -0.00007 0.00000 0.00165 0.00167 1.97339 A2 1.88646 0.00003 0.00000 0.00476 0.00471 1.89117 A3 1.89409 0.00009 0.00000 0.00194 0.00195 1.89605 A4 1.92012 -0.00000 0.00000 -0.00323 -0.00324 1.91688 A5 1.92132 0.00005 0.00000 0.00169 0.00166 1.92299 A6 1.86679 -0.00011 0.00000 -0.00722 -0.00720 1.85959 A7 2.10137 0.00004 0.00000 -0.00004 -0.00007 2.10130 A8 2.11610 0.00010 0.00000 -0.00066 -0.00069 2.11541 A9 1.75522 0.00039 0.00000 0.00816 0.00820 1.76341 A10 1.65936 0.00023 0.00000 0.01352 0.01347 1.67284 A11 2.04151 -0.00007 0.00000 -0.00216 -0.00219 2.03933 A12 1.60010 -0.00030 0.00000 -0.00040 -0.00046 1.59964 A13 1.55722 -0.00039 0.00000 0.00403 0.00406 1.56128 A14 2.86412 -0.00063 0.00000 -0.02177 -0.02175 2.84237 A15 1.97095 -0.00007 0.00000 -0.00132 -0.00132 1.96963 A16 1.89517 -0.00003 0.00000 -0.00137 -0.00137 1.89380 A17 1.89610 -0.00002 0.00000 0.00026 0.00026 1.89636 A18 1.92036 0.00005 0.00000 0.00024 0.00024 1.92060 A19 1.91463 0.00007 0.00000 0.00171 0.00171 1.91634 A20 1.86332 0.00000 0.00000 0.00056 0.00055 1.86388 A21 1.94274 -0.00012 0.00000 -0.00210 -0.00210 1.94064 A22 1.94135 0.00008 0.00000 0.00050 0.00050 1.94185 A23 1.93978 0.00010 0.00000 0.00153 0.00153 1.94131 A24 1.88018 -0.00001 0.00000 -0.00041 -0.00041 1.87977 A25 1.87931 -0.00000 0.00000 0.00034 0.00034 1.87965 A26 1.87753 -0.00006 0.00000 0.00016 0.00015 1.87768 A27 1.70091 -0.00020 0.00000 0.00014 0.00001 1.70092 A28 0.88958 -0.00005 0.00000 -0.00936 -0.00930 0.88028 A29 0.76953 -0.00001 0.00000 -0.00196 -0.00197 0.76756 A30 1.07330 -0.00004 0.00000 -0.00721 -0.00722 1.06608 A31 2.67910 -0.00002 0.00000 0.00148 0.00147 2.68058 A32 1.24055 -0.00003 0.00000 -0.01256 -0.01259 1.22796 A33 2.66100 -0.00003 0.00000 0.00244 0.00248 2.66348 A34 2.29186 0.00009 0.00000 0.00892 0.00891 2.30077 A35 3.18144 0.00004 0.00000 -0.00044 -0.00039 3.18105 A36 3.14497 -0.00000 0.00000 0.00087 0.00088 3.14584 D1 -3.10571 -0.00016 0.00000 -0.01053 -0.01054 -3.11625 D2 -0.20579 0.00016 0.00000 -0.02488 -0.02490 -0.23069 D3 1.46218 -0.00004 0.00000 -0.01510 -0.01506 1.44711 D4 -1.62951 0.00006 0.00000 -0.01258 -0.01263 -1.64214 D5 -0.97692 -0.00018 0.00000 -0.01020 -0.01022 -0.98714 D6 1.92300 0.00014 0.00000 -0.02455 -0.02458 1.89842 D7 -2.69222 -0.00007 0.00000 -0.01477 -0.01475 -2.70696 D8 0.49928 0.00004 0.00000 -0.01225 -0.01232 0.48697 D9 1.04173 -0.00025 0.00000 -0.01518 -0.01518 1.02655 D10 -2.34153 0.00007 0.00000 -0.02952 -0.02954 -2.37107 D11 -0.67356 -0.00013 0.00000 -0.01975 -0.01971 -0.69327 D12 2.51794 -0.00003 0.00000 -0.01722 -0.01728 2.50066 D13 -3.13871 -0.00001 0.00000 0.01000 0.00997 -3.12874 D14 -1.00394 -0.00002 0.00000 0.00845 0.00843 -0.99551 D15 1.01633 -0.00004 0.00000 0.00851 0.00849 1.02481 D16 1.03470 -0.00000 0.00000 0.00509 0.00511 1.03981 D17 -3.11371 -0.00001 0.00000 0.00354 0.00356 -3.11014 D18 -1.09344 -0.00003 0.00000 0.00360 0.00362 -1.08982 D19 -1.01828 0.00011 0.00000 0.01485 0.01485 -1.00343 D20 1.11650 0.00010 0.00000 0.01330 0.01330 1.12980 D21 3.13676 0.00008 0.00000 0.01337 0.01336 -3.13306 D22 -0.45851 0.00007 0.00000 0.01421 0.01421 -0.44430 D23 1.70173 0.00001 0.00000 0.01733 0.01731 1.71904 D24 -2.49494 0.00000 0.00000 0.01329 0.01330 -2.48164 D25 -0.25252 -0.00002 0.00000 0.00742 0.00740 -0.24513 D26 3.06906 -0.00006 0.00000 0.00242 0.00247 3.07154 D27 3.07328 0.00016 0.00000 0.06591 0.06591 3.13919 D28 -1.11300 0.00013 0.00000 0.06431 0.06431 -1.04870 D29 0.97855 0.00018 0.00000 0.06586 0.06586 1.04441 D30 0.95268 0.00022 0.00000 0.06841 0.06841 1.02108 D31 3.04958 0.00018 0.00000 0.06680 0.06680 3.11638 D32 -1.14206 0.00023 0.00000 0.06836 0.06836 -1.07370 D33 -1.09222 0.00014 0.00000 0.06657 0.06657 -1.02565 D34 1.00468 0.00011 0.00000 0.06497 0.06497 1.06965 D35 3.09623 0.00016 0.00000 0.06652 0.06652 -3.12043 D36 0.35538 -0.00005 0.00000 -0.01174 -0.01171 0.34367 D37 0.85000 -0.00002 0.00000 -0.01292 -0.01286 0.83714 D38 0.02402 -0.00003 0.00000 -0.01575 -0.01572 0.00829 D39 -2.78959 -0.00005 0.00000 -0.01261 -0.01258 -2.80217 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.102313 0.001800 NO RMS Displacement 0.026544 0.001200 NO Predicted change in Energy=-8.046743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010493 0.006381 -0.008175 2 6 0 0.441209 -1.348137 -0.512709 3 1 0 0.585157 -2.165230 0.174098 4 1 0 0.402946 -1.594033 -1.558523 5 6 0 -0.195238 1.032630 -1.128690 6 6 0 -0.634631 2.405317 -0.611376 7 1 0 -0.756212 3.118478 -1.434467 8 1 0 -1.592635 2.342322 -0.080264 9 1 0 0.103639 2.822415 0.085009 10 1 0 0.750601 1.122794 -1.677904 11 1 0 -0.939361 0.647040 -1.839209 12 1 0 -0.951764 -0.124322 0.534362 13 1 0 0.721739 0.370422 0.720689 14 35 0 2.794031 -1.003108 -0.703255 15 6 0 -1.738332 -2.286733 -0.671355 16 7 0 -2.797687 -2.787402 -0.772005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514368 0.000000 3 H 2.259185 1.077064 0.000000 4 H 2.266238 1.075014 1.833424 0.000000 5 C 1.530645 2.540187 3.540139 2.727992 0.000000 6 C 2.551136 3.905840 4.795285 4.238921 1.531323 7 H 3.503649 4.715306 5.683690 4.854564 2.181503 8 H 2.822231 4.235920 5.012535 4.654297 2.183394 9 H 2.819886 4.226668 5.011626 4.721841 2.183053 10 H 2.147938 2.749346 3.777352 2.741580 1.097441 11 H 2.150797 2.765196 3.779739 2.627352 1.098744 12 H 1.094266 2.129426 2.580159 2.894037 2.162547 13 H 1.095414 2.133872 2.597489 3.025808 2.167848 14 Br 3.060648 2.385607 2.645638 2.607291 3.641559 15 C 2.946796 2.378347 2.475511 2.419085 3.688966 16 N 4.019591 3.553754 3.567330 3.505252 4.636013 6 7 8 9 10 6 C 0.000000 7 H 1.095838 0.000000 8 H 1.097187 1.770844 0.000000 9 H 1.097253 1.770821 1.770636 0.000000 10 H 2.168229 2.512470 3.087144 2.532811 0.000000 11 H 2.166096 2.511048 2.528761 3.085890 1.763047 12 H 2.795060 3.798721 2.621605 3.162127 3.057362 13 H 2.784768 3.792209 3.144239 2.607375 2.513989 14 Br 4.835445 5.488750 5.551834 4.742804 3.105641 15 C 4.820487 5.546459 4.668915 5.483460 4.339678 16 N 5.627517 6.283780 5.314576 6.373556 5.357297 11 12 13 14 15 11 H 0.000000 12 H 2.495795 0.000000 13 H 3.064123 1.755021 0.000000 14 Br 4.236933 4.041651 2.865064 0.000000 15 C 3.257187 2.597781 3.879460 4.710735 0.000000 16 N 4.048172 3.493712 4.958462 5.869902 1.176024 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.809913 0.602316 0.637258 2 6 0 -0.334965 -0.745474 0.136061 3 1 0 -0.182871 -1.560050 0.824101 4 1 0 -0.363321 -0.992321 -0.909844 5 6 0 -1.003356 1.625245 -0.484825 6 6 0 -1.466344 2.991390 0.029216 7 1 0 -1.593707 3.702329 -0.794924 8 1 0 -2.426436 2.914245 0.554660 9 1 0 -0.738561 3.419780 0.729773 10 1 0 -0.055727 1.729365 -1.028456 11 1 0 -1.737379 1.228266 -1.199566 12 1 0 -1.752326 0.457726 1.174258 13 1 0 -0.087565 0.977576 1.370282 14 35 0 2.013511 -0.365283 -0.040676 15 6 0 -2.499211 -1.716703 -0.035076 16 7 0 -3.550325 -2.233237 -0.141776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583372 0.7809109 0.5392537 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4009533713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.809913 0.602316 0.637258 2 C 2 1.9255 1.100 -0.334965 -0.745474 0.136061 3 H 3 1.4430 1.100 -0.182871 -1.560050 0.824101 4 H 4 1.4430 1.100 -0.363321 -0.992321 -0.909844 5 C 5 1.9255 1.100 -1.003356 1.625245 -0.484825 6 C 6 1.9255 1.100 -1.466344 2.991390 0.029216 7 H 7 1.4430 1.100 -1.593707 3.702329 -0.794924 8 H 8 1.4430 1.100 -2.426436 2.914245 0.554660 9 H 9 1.4430 1.100 -0.738561 3.419780 0.729773 10 H 10 1.4430 1.100 -0.055727 1.729365 -1.028456 11 H 11 1.4430 1.100 -1.737379 1.228266 -1.199566 12 H 12 1.4430 1.100 -1.752326 0.457726 1.174258 13 H 13 1.4430 1.100 -0.087565 0.977576 1.370282 14 Br 14 2.0945 1.100 2.013511 -0.365283 -0.040676 15 C 15 1.9255 1.100 -2.499211 -1.716703 -0.035076 16 N 16 1.8300 1.100 -3.550325 -2.233237 -0.141776 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 0.000770 0.000047 0.006170 Ang= 0.71 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= 6804108. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 975 219. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 6.50D-15 for 1152 1143. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48819216 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000015710 -0.000090490 0.000294443 2 6 0.000289611 0.000142694 0.000180188 3 1 -0.000012322 -0.000015695 0.000045030 4 1 -0.000032196 0.000020739 -0.000059839 5 6 0.000014615 0.000164466 -0.000086384 6 6 0.000047745 -0.000023764 -0.000164191 7 1 -0.000056883 0.000124349 -0.000012368 8 1 0.000051523 -0.000031168 -0.000003767 9 1 0.000002474 -0.000083525 -0.000068117 10 1 -0.000006941 0.000107468 -0.000074334 11 1 0.000024635 0.000133176 0.000026292 12 1 0.000070390 -0.000231958 -0.000096994 13 1 0.000142047 -0.000160454 -0.000014759 14 35 -0.000242540 0.000057403 0.000026308 15 6 -0.000272725 0.000054055 0.000102150 16 7 -0.000003723 -0.000167295 -0.000093659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294443 RMS 0.000118650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539903 RMS 0.000098432 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01540 0.00240 0.00453 0.00583 0.00720 Eigenvalues --- 0.02577 0.03288 0.03515 0.03568 0.03766 Eigenvalues --- 0.04115 0.04837 0.05430 0.05479 0.06138 Eigenvalues --- 0.06698 0.08420 0.11007 0.11657 0.12228 Eigenvalues --- 0.14528 0.15430 0.15982 0.15990 0.16000 Eigenvalues --- 0.16210 0.20706 0.21942 0.27701 0.29290 Eigenvalues --- 0.29434 0.32090 0.32825 0.33882 0.33893 Eigenvalues --- 0.33925 0.33938 0.33957 0.34061 0.34127 Eigenvalues --- 1.17664 2.80821 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D10 D2 1 0.50581 -0.50005 0.26871 0.26461 0.26075 R10 D1 A13 D9 D5 1 -0.18840 -0.17545 -0.17460 -0.17159 -0.16749 RFO step: Lambda0=3.205755211D-06 Lambda=-8.04257279D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00699494 RMS(Int)= 0.00002229 Iteration 2 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 -0.00022 0.00000 -0.00097 -0.00097 2.86077 R2 2.89250 0.00054 0.00000 0.00189 0.00189 2.89439 R3 2.06786 0.00004 0.00000 0.00002 0.00002 2.06788 R4 2.07003 0.00003 0.00000 0.00010 0.00010 2.07013 R5 2.03536 0.00002 0.00000 0.00005 0.00005 2.03541 R6 2.03148 0.00004 0.00000 0.00005 0.00006 2.03154 R7 4.50814 -0.00023 0.00000 0.00625 0.00625 4.51439 R8 4.49442 0.00013 0.00000 -0.00728 -0.00728 4.48714 R9 4.67804 0.00001 0.00000 -0.00122 -0.00122 4.67682 R10 4.57141 0.00004 0.00000 -0.00360 -0.00360 4.56781 R11 2.89378 -0.00011 0.00000 -0.00036 -0.00036 2.89342 R12 2.07386 0.00004 0.00000 0.00010 0.00010 2.07396 R13 2.07632 -0.00008 0.00000 -0.00024 -0.00024 2.07608 R14 2.07083 0.00010 0.00000 0.00029 0.00029 2.07112 R15 2.07338 -0.00004 0.00000 -0.00011 -0.00011 2.07328 R16 2.07351 -0.00008 0.00000 -0.00025 -0.00025 2.07326 R17 4.90909 0.00006 0.00000 0.00509 0.00509 4.91419 R18 2.22236 0.00008 0.00000 -0.00006 -0.00006 2.22231 A1 1.97339 0.00005 0.00000 0.00021 0.00021 1.97360 A2 1.89117 -0.00013 0.00000 -0.00070 -0.00070 1.89047 A3 1.89605 -0.00010 0.00000 -0.00244 -0.00244 1.89361 A4 1.91688 0.00008 0.00000 0.00152 0.00151 1.91839 A5 1.92299 0.00002 0.00000 0.00045 0.00045 1.92344 A6 1.85959 0.00008 0.00000 0.00096 0.00095 1.86054 A7 2.10130 0.00002 0.00000 0.00067 0.00066 2.10196 A8 2.11541 -0.00003 0.00000 0.00040 0.00039 2.11580 A9 1.76341 -0.00021 0.00000 -0.00242 -0.00242 1.76099 A10 1.67284 0.00012 0.00000 0.00347 0.00347 1.67631 A11 2.03933 0.00001 0.00000 0.00086 0.00085 2.04017 A12 1.59964 0.00010 0.00000 -0.00193 -0.00193 1.59771 A13 1.56128 0.00010 0.00000 -0.00336 -0.00336 1.55792 A14 2.84237 0.00010 0.00000 -0.00132 -0.00132 2.84105 A15 1.96963 0.00015 0.00000 0.00082 0.00082 1.97044 A16 1.89380 0.00005 0.00000 0.00088 0.00088 1.89468 A17 1.89636 -0.00000 0.00000 0.00041 0.00041 1.89677 A18 1.92060 -0.00013 0.00000 -0.00108 -0.00108 1.91952 A19 1.91634 -0.00009 0.00000 -0.00089 -0.00089 1.91545 A20 1.86388 0.00002 0.00000 -0.00014 -0.00014 1.86373 A21 1.94064 0.00017 0.00000 0.00127 0.00127 1.94191 A22 1.94185 -0.00005 0.00000 -0.00042 -0.00042 1.94143 A23 1.94131 -0.00013 0.00000 -0.00093 -0.00093 1.94037 A24 1.87977 -0.00004 0.00000 -0.00004 -0.00004 1.87972 A25 1.87965 -0.00001 0.00000 0.00012 0.00012 1.87976 A26 1.87768 0.00006 0.00000 0.00001 0.00001 1.87769 A27 1.70092 0.00009 0.00000 -0.00200 -0.00200 1.69892 A28 0.88028 -0.00010 0.00000 -0.00046 -0.00046 0.87982 A29 0.76756 0.00001 0.00000 0.00064 0.00064 0.76820 A30 1.06608 -0.00010 0.00000 -0.00006 -0.00006 1.06602 A31 2.68058 -0.00005 0.00000 -0.00087 -0.00086 2.67971 A32 1.22796 -0.00009 0.00000 -0.00004 -0.00004 1.22792 A33 2.66348 -0.00007 0.00000 -0.00022 -0.00022 2.66327 A34 2.30077 0.00021 0.00000 0.00052 0.00053 2.30130 A35 3.18105 0.00011 0.00000 0.00007 0.00007 3.18111 A36 3.14584 0.00002 0.00000 0.00073 0.00073 3.14658 D1 -3.11625 -0.00004 0.00000 -0.00663 -0.00663 -3.12288 D2 -0.23069 -0.00002 0.00000 0.00243 0.00244 -0.22825 D3 1.44711 -0.00004 0.00000 -0.00301 -0.00301 1.44411 D4 -1.64214 -0.00004 0.00000 -0.00139 -0.00139 -1.64353 D5 -0.98714 0.00001 0.00000 -0.00506 -0.00506 -0.99220 D6 1.89842 0.00003 0.00000 0.00400 0.00400 1.90243 D7 -2.70696 0.00001 0.00000 -0.00144 -0.00144 -2.70840 D8 0.48697 0.00001 0.00000 0.00018 0.00018 0.48714 D9 1.02655 -0.00002 0.00000 -0.00559 -0.00559 1.02096 D10 -2.37107 -0.00001 0.00000 0.00348 0.00348 -2.36759 D11 -0.69327 -0.00002 0.00000 -0.00197 -0.00197 -0.69524 D12 2.50066 -0.00002 0.00000 -0.00035 -0.00035 2.50031 D13 -3.12874 0.00003 0.00000 0.00850 0.00850 -3.12024 D14 -0.99551 -0.00000 0.00000 0.00828 0.00829 -0.98723 D15 1.02481 0.00005 0.00000 0.00880 0.00881 1.03362 D16 1.03981 0.00010 0.00000 0.00817 0.00817 1.04798 D17 -3.11014 0.00007 0.00000 0.00795 0.00795 -3.10219 D18 -1.08982 0.00011 0.00000 0.00847 0.00847 -1.08135 D19 -1.00343 -0.00006 0.00000 0.00583 0.00583 -0.99760 D20 1.12980 -0.00009 0.00000 0.00561 0.00561 1.13541 D21 -3.13306 -0.00004 0.00000 0.00613 0.00613 -3.12693 D22 -0.44430 -0.00002 0.00000 0.00140 0.00140 -0.44290 D23 1.71904 0.00002 0.00000 0.00218 0.00218 1.72122 D24 -2.48164 0.00013 0.00000 0.00410 0.00410 -2.47754 D25 -0.24513 -0.00004 0.00000 0.00002 0.00002 -0.24511 D26 3.07154 0.00002 0.00000 0.00480 0.00480 3.07634 D27 3.13919 0.00002 0.00000 0.00605 0.00605 -3.13794 D28 -1.04870 0.00006 0.00000 0.00657 0.00657 -1.04213 D29 1.04441 0.00001 0.00000 0.00568 0.00568 1.05008 D30 1.02108 -0.00005 0.00000 0.00515 0.00515 1.02623 D31 3.11638 -0.00002 0.00000 0.00566 0.00566 3.12205 D32 -1.07370 -0.00007 0.00000 0.00477 0.00477 -1.06893 D33 -1.02565 0.00006 0.00000 0.00649 0.00649 -1.01916 D34 1.06965 0.00009 0.00000 0.00701 0.00701 1.07666 D35 -3.12043 0.00004 0.00000 0.00612 0.00612 -3.11432 D36 0.34367 0.00002 0.00000 -0.00038 -0.00038 0.34330 D37 0.83714 0.00005 0.00000 -0.00008 -0.00008 0.83706 D38 0.00829 0.00000 0.00000 -0.00082 -0.00082 0.00747 D39 -2.80217 -0.00000 0.00000 -0.00111 -0.00111 -2.80328 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.026225 0.001800 NO RMS Displacement 0.006994 0.001200 NO Predicted change in Energy=-2.418500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016388 0.005515 -0.007356 2 6 0 0.436874 -1.348283 -0.510883 3 1 0 0.585520 -2.164217 0.176346 4 1 0 0.403466 -1.593582 -1.557034 5 6 0 -0.198994 1.032807 -1.128632 6 6 0 -0.628595 2.408620 -0.611961 7 1 0 -0.754837 3.120778 -1.435425 8 1 0 -1.581963 2.350456 -0.072144 9 1 0 0.117517 2.823957 0.076870 10 1 0 0.745229 1.117929 -1.681521 11 1 0 -0.947819 0.651689 -1.836421 12 1 0 -0.958082 -0.126620 0.534118 13 1 0 0.715979 0.367953 0.722252 14 35 0 2.791772 -0.994268 -0.700697 15 6 0 -1.734909 -2.294258 -0.674333 16 7 0 -2.791801 -2.799641 -0.776954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513855 0.000000 3 H 2.259154 1.077092 0.000000 4 H 2.266030 1.075043 1.833950 0.000000 5 C 1.531644 2.540774 3.541101 2.728444 0.000000 6 C 2.552500 3.906374 4.796492 4.239803 1.531132 7 H 3.505646 4.716721 5.685555 4.856093 2.182362 8 H 2.820279 4.236611 5.014180 4.658569 2.182881 9 H 2.822878 4.225522 5.011068 4.718692 2.182116 10 H 2.149501 2.747304 3.774872 2.735798 1.097492 11 H 2.151879 2.770255 3.785721 2.635388 1.098616 12 H 1.094277 2.128471 2.581184 2.894599 2.164538 13 H 1.095468 2.131664 2.593630 3.023314 2.169096 14 Br 3.060401 2.388913 2.646797 2.607009 3.638248 15 C 2.947394 2.374495 2.474865 2.417179 3.692532 16 N 4.020460 3.549869 3.566348 3.503260 4.640473 6 7 8 9 10 6 C 0.000000 7 H 1.095992 0.000000 8 H 1.097131 1.770895 0.000000 9 H 1.097122 1.770915 1.770492 0.000000 10 H 2.167310 2.514392 3.086267 2.529128 0.000000 11 H 2.165182 2.508872 2.529945 3.084537 1.762892 12 H 2.801696 3.803420 2.625393 3.173625 3.059285 13 H 2.784300 3.794327 3.137184 2.608952 2.518223 14 Br 4.825602 5.481959 5.541825 4.726002 3.100279 15 C 4.831654 5.555395 4.686085 5.494717 4.336881 16 N 5.642044 6.295567 5.337037 6.388897 5.355014 11 12 13 14 15 11 H 0.000000 12 H 2.495060 0.000000 13 H 3.065214 1.755698 0.000000 14 Br 4.240706 4.042152 2.861705 0.000000 15 C 3.263213 2.600475 3.878746 4.709725 0.000000 16 N 4.053938 3.496638 4.958406 5.868686 1.175994 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.809621 0.605306 0.638137 2 6 0 -0.344084 -0.745498 0.137776 3 1 0 -0.192830 -1.559859 0.826300 4 1 0 -0.370642 -0.991746 -0.908348 5 6 0 -0.994272 1.630477 -0.484745 6 6 0 -1.436373 3.003475 0.028857 7 1 0 -1.563810 3.714134 -0.795717 8 1 0 -2.391894 2.938737 0.564100 9 1 0 -0.696647 3.424705 0.720989 10 1 0 -0.048029 1.722097 -1.033123 11 1 0 -1.736869 1.243432 -1.195873 12 1 0 -1.752938 0.466684 1.175146 13 1 0 -0.083452 0.973565 1.371017 14 35 0 2.009066 -0.374470 -0.040904 15 6 0 -2.508106 -1.707377 -0.035494 16 7 0 -3.560781 -2.220514 -0.142861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5545519 0.7824829 0.5395808 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4201653604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.809621 0.605306 0.638137 2 C 2 1.9255 1.100 -0.344084 -0.745498 0.137776 3 H 3 1.4430 1.100 -0.192830 -1.559859 0.826300 4 H 4 1.4430 1.100 -0.370642 -0.991746 -0.908348 5 C 5 1.9255 1.100 -0.994272 1.630477 -0.484745 6 C 6 1.9255 1.100 -1.436373 3.003475 0.028857 7 H 7 1.4430 1.100 -1.563810 3.714134 -0.795717 8 H 8 1.4430 1.100 -2.391894 2.938737 0.564100 9 H 9 1.4430 1.100 -0.696647 3.424705 0.720989 10 H 10 1.4430 1.100 -0.048029 1.722097 -1.033123 11 H 11 1.4430 1.100 -1.736869 1.243432 -1.195873 12 H 12 1.4430 1.100 -1.752938 0.466684 1.175146 13 H 13 1.4430 1.100 -0.083452 0.973565 1.371017 14 Br 14 2.0945 1.100 2.009066 -0.374470 -0.040904 15 C 15 1.9255 1.100 -2.508106 -1.707377 -0.035494 16 N 16 1.8300 1.100 -3.560781 -2.220514 -0.142861 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000007 -0.000037 0.002860 Ang= -0.33 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= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1506 1362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1161 1145. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48819597 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000105413 0.000205612 0.000092469 2 6 -0.000117966 -0.000195381 -0.000248370 3 1 -0.000014049 0.000010121 0.000020955 4 1 0.000011342 -0.000009736 0.000005760 5 6 -0.000021884 -0.000007200 -0.000008099 6 6 0.000001201 -0.000019842 0.000048861 7 1 0.000005299 -0.000027367 0.000006406 8 1 -0.000009973 0.000027554 0.000011882 9 1 0.000010564 0.000017187 0.000009378 10 1 0.000001339 -0.000043111 0.000046366 11 1 0.000009340 -0.000036477 -0.000010959 12 1 0.000038062 -0.000013279 -0.000102125 13 1 -0.000036361 -0.000001379 -0.000003282 14 35 0.000071377 0.000036606 0.000025410 15 6 -0.000133227 0.000196991 0.000208476 16 7 0.000079523 -0.000140299 -0.000103125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248370 RMS 0.000084789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167820 RMS 0.000040447 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01605 0.00187 0.00430 0.00570 0.00707 Eigenvalues --- 0.02580 0.03293 0.03516 0.03583 0.03780 Eigenvalues --- 0.04106 0.04836 0.05430 0.05483 0.06180 Eigenvalues --- 0.06693 0.08457 0.11005 0.11645 0.12230 Eigenvalues --- 0.14522 0.15424 0.15987 0.15997 0.16000 Eigenvalues --- 0.16209 0.20711 0.21948 0.27714 0.29290 Eigenvalues --- 0.29497 0.32097 0.32827 0.33882 0.33894 Eigenvalues --- 0.33925 0.33939 0.33958 0.34062 0.34125 Eigenvalues --- 1.17664 2.80826 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D10 D2 1 -0.51480 0.49604 -0.26322 -0.25984 -0.25924 D1 R10 D9 D5 A13 1 0.18273 0.18261 0.18214 0.17876 0.17309 RFO step: Lambda0=8.336276989D-08 Lambda=-1.05273871D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169360 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86077 0.00011 0.00000 0.00029 0.00029 2.86106 R2 2.89439 -0.00013 0.00000 -0.00048 -0.00048 2.89390 R3 2.06788 -0.00005 0.00000 -0.00011 -0.00011 2.06778 R4 2.07013 -0.00003 0.00000 -0.00007 -0.00007 2.07006 R5 2.03541 -0.00000 0.00000 -0.00003 -0.00003 2.03538 R6 2.03154 -0.00004 0.00000 -0.00003 -0.00003 2.03150 R7 4.51439 0.00008 0.00000 0.00011 0.00011 4.51450 R8 4.48714 -0.00001 0.00000 0.00169 0.00169 4.48884 R9 4.67682 -0.00001 0.00000 -0.00055 -0.00055 4.67626 R10 4.56781 0.00003 0.00000 0.00148 0.00148 4.56928 R11 2.89342 0.00002 0.00000 0.00006 0.00006 2.89348 R12 2.07396 -0.00003 0.00000 -0.00009 -0.00009 2.07387 R13 2.07608 0.00001 0.00000 0.00005 0.00005 2.07613 R14 2.07112 -0.00002 0.00000 -0.00007 -0.00007 2.07105 R15 2.07328 0.00001 0.00000 0.00006 0.00006 2.07334 R16 2.07326 0.00002 0.00000 0.00005 0.00005 2.07331 R17 4.91419 0.00000 0.00000 0.00215 0.00215 4.91634 R18 2.22231 -0.00000 0.00000 0.00002 0.00002 2.22232 A1 1.97360 -0.00000 0.00000 0.00001 0.00001 1.97361 A2 1.89047 -0.00002 0.00000 0.00016 0.00015 1.89063 A3 1.89361 0.00003 0.00000 0.00033 0.00033 1.89394 A4 1.91839 -0.00000 0.00000 -0.00050 -0.00050 1.91789 A5 1.92344 -0.00001 0.00000 0.00015 0.00014 1.92358 A6 1.86054 0.00001 0.00000 -0.00015 -0.00015 1.86040 A7 2.10196 -0.00005 0.00000 -0.00049 -0.00050 2.10147 A8 2.11580 0.00004 0.00000 0.00038 0.00038 2.11618 A9 1.76099 -0.00007 0.00000 -0.00019 -0.00019 1.76081 A10 1.67631 -0.00001 0.00000 0.00076 0.00075 1.67706 A11 2.04017 0.00001 0.00000 0.00003 0.00003 2.04021 A12 1.59771 0.00003 0.00000 -0.00006 -0.00006 1.59765 A13 1.55792 0.00003 0.00000 0.00062 0.00062 1.55854 A14 2.84105 0.00008 0.00000 -0.00036 -0.00036 2.84069 A15 1.97044 -0.00003 0.00000 -0.00025 -0.00025 1.97019 A16 1.89468 -0.00003 0.00000 -0.00057 -0.00057 1.89411 A17 1.89677 -0.00000 0.00000 -0.00003 -0.00003 1.89674 A18 1.91952 0.00004 0.00000 0.00025 0.00025 1.91977 A19 1.91545 0.00003 0.00000 0.00048 0.00048 1.91594 A20 1.86373 -0.00000 0.00000 0.00012 0.00012 1.86385 A21 1.94191 -0.00004 0.00000 -0.00034 -0.00034 1.94157 A22 1.94143 0.00004 0.00000 0.00032 0.00032 1.94175 A23 1.94037 0.00002 0.00000 0.00015 0.00015 1.94052 A24 1.87972 -0.00001 0.00000 -0.00010 -0.00010 1.87962 A25 1.87976 0.00000 0.00000 -0.00002 -0.00002 1.87974 A26 1.87769 -0.00002 0.00000 -0.00001 -0.00001 1.87768 A27 1.69892 0.00003 0.00000 0.00078 0.00078 1.69970 A28 0.87982 0.00001 0.00000 -0.00030 -0.00030 0.87952 A29 0.76820 -0.00001 0.00000 -0.00007 -0.00007 0.76813 A30 1.06602 -0.00000 0.00000 -0.00006 -0.00006 1.06595 A31 2.67971 -0.00006 0.00000 -0.00058 -0.00058 2.67913 A32 1.22792 0.00000 0.00000 -0.00066 -0.00066 1.22726 A33 2.66327 -0.00011 0.00000 0.00027 0.00027 2.66353 A34 2.30130 0.00016 0.00000 0.00064 0.00064 2.30194 A35 3.18111 0.00017 0.00000 0.00034 0.00034 3.18145 A36 3.14658 0.00001 0.00000 0.00066 0.00066 3.14723 D1 -3.12288 -0.00000 0.00000 -0.00105 -0.00105 -3.12393 D2 -0.22825 0.00001 0.00000 -0.00144 -0.00144 -0.22970 D3 1.44411 0.00001 0.00000 -0.00072 -0.00072 1.44339 D4 -1.64353 -0.00001 0.00000 -0.00188 -0.00188 -1.64541 D5 -0.99220 -0.00003 0.00000 -0.00156 -0.00156 -0.99376 D6 1.90243 -0.00001 0.00000 -0.00196 -0.00196 1.90047 D7 -2.70840 -0.00001 0.00000 -0.00123 -0.00123 -2.70964 D8 0.48714 -0.00003 0.00000 -0.00239 -0.00239 0.48475 D9 1.02096 -0.00001 0.00000 -0.00148 -0.00148 1.01948 D10 -2.36759 0.00000 0.00000 -0.00188 -0.00188 -2.36947 D11 -0.69524 0.00001 0.00000 -0.00115 -0.00115 -0.69639 D12 2.50031 -0.00002 0.00000 -0.00231 -0.00231 2.49800 D13 -3.12024 -0.00002 0.00000 0.00123 0.00123 -3.11901 D14 -0.98723 -0.00001 0.00000 0.00098 0.00098 -0.98624 D15 1.03362 -0.00004 0.00000 0.00081 0.00081 1.03443 D16 1.04798 0.00001 0.00000 0.00138 0.00138 1.04936 D17 -3.10219 0.00002 0.00000 0.00113 0.00113 -3.10106 D18 -1.08135 -0.00001 0.00000 0.00096 0.00096 -1.08039 D19 -0.99760 0.00001 0.00000 0.00177 0.00177 -0.99583 D20 1.13541 0.00001 0.00000 0.00153 0.00153 1.13694 D21 -3.12693 -0.00001 0.00000 0.00135 0.00135 -3.12558 D22 -0.44290 0.00003 0.00000 0.00216 0.00216 -0.44074 D23 1.72122 0.00001 0.00000 0.00196 0.00196 1.72318 D24 -2.47754 0.00000 0.00000 0.00177 0.00177 -2.47577 D25 -0.24511 0.00002 0.00000 0.00120 0.00120 -0.24390 D26 3.07634 -0.00002 0.00000 -0.00290 -0.00290 3.07344 D27 -3.13794 -0.00001 0.00000 0.00164 0.00164 -3.13630 D28 -1.04213 -0.00002 0.00000 0.00151 0.00151 -1.04062 D29 1.05008 -0.00000 0.00000 0.00180 0.00180 1.05189 D30 1.02623 0.00002 0.00000 0.00236 0.00236 1.02859 D31 3.12205 0.00002 0.00000 0.00222 0.00222 3.12427 D32 -1.06893 0.00003 0.00000 0.00252 0.00252 -1.06641 D33 -1.01916 -0.00001 0.00000 0.00178 0.00178 -1.01738 D34 1.07666 -0.00002 0.00000 0.00164 0.00164 1.07829 D35 -3.11432 -0.00000 0.00000 0.00193 0.00193 -3.11238 D36 0.34330 -0.00001 0.00000 -0.00166 -0.00166 0.34164 D37 0.83706 -0.00000 0.00000 -0.00175 -0.00175 0.83531 D38 0.00747 0.00001 0.00000 -0.00194 -0.00194 0.00553 D39 -2.80328 -0.00001 0.00000 -0.00231 -0.00231 -2.80559 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009261 0.001800 NO RMS Displacement 0.001693 0.001200 NO Predicted change in Energy=-4.846849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017447 0.005837 -0.007938 2 6 0 0.436317 -1.347932 -0.511546 3 1 0 0.585056 -2.163513 0.176055 4 1 0 0.402844 -1.593699 -1.557566 5 6 0 -0.198907 1.033368 -1.128832 6 6 0 -0.627315 2.409360 -0.611554 7 1 0 -0.754362 3.121272 -1.435055 8 1 0 -1.580033 2.351900 -0.070449 9 1 0 0.119907 2.824648 0.076145 10 1 0 0.745768 1.117494 -1.681005 11 1 0 -0.947682 0.652859 -1.837043 12 1 0 -0.959901 -0.126212 0.532120 13 1 0 0.713763 0.368091 0.722862 14 35 0 2.791208 -0.992964 -0.700386 15 6 0 -1.735116 -2.297136 -0.673917 16 7 0 -2.791131 -2.804542 -0.775665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514006 0.000000 3 H 2.258970 1.077076 0.000000 4 H 2.266387 1.075026 1.833940 0.000000 5 C 1.531388 2.540697 3.540816 2.728992 0.000000 6 C 2.552100 3.906221 4.795972 4.240359 1.531164 7 H 3.505087 4.716393 5.684951 4.856447 2.182119 8 H 2.819502 4.236625 5.013714 4.659513 2.183165 9 H 2.823408 4.225627 5.010799 4.719201 2.182268 10 H 2.148821 2.746219 3.773528 2.735580 1.097444 11 H 2.151651 2.770481 3.786001 2.636105 1.098642 12 H 1.094221 2.128676 2.581525 2.894370 2.163908 13 H 1.095429 2.132011 2.593180 3.024176 2.168947 14 Br 3.060332 2.388969 2.646780 2.607667 3.637358 15 C 2.949169 2.375390 2.474572 2.417960 3.695827 16 N 4.022556 3.550760 3.565856 3.504138 4.644772 6 7 8 9 10 6 C 0.000000 7 H 1.095953 0.000000 8 H 1.097163 1.770823 0.000000 9 H 1.097148 1.770891 1.770529 0.000000 10 H 2.167487 2.515156 3.086583 2.528567 0.000000 11 H 2.165584 2.508392 2.531297 3.084915 1.762954 12 H 2.801380 3.802391 2.624632 3.175134 3.058437 13 H 2.783152 3.793679 3.134699 2.608751 2.518175 14 Br 4.823899 5.480670 5.540098 4.723665 3.098301 15 C 4.835516 5.558808 4.690603 5.498761 4.339206 16 N 5.647460 6.300674 5.343499 6.394333 5.358326 11 12 13 14 15 11 H 0.000000 12 H 2.494000 0.000000 13 H 3.065062 1.755526 0.000000 14 Br 4.240286 4.042419 2.862496 0.000000 15 C 3.267321 2.601613 3.879617 4.710539 0.000000 16 N 4.059366 3.498164 4.959381 5.869412 1.176002 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.809232 0.607151 0.637348 2 6 0 -0.346004 -0.744561 0.136841 3 1 0 -0.196429 -1.558939 0.825686 4 1 0 -0.373065 -0.991141 -0.909174 5 6 0 -0.990493 1.633040 -0.485081 6 6 0 -1.428548 3.007115 0.029206 7 1 0 -1.555227 3.717853 -0.795365 8 1 0 -2.383603 2.945058 0.565662 9 1 0 -0.686872 3.426686 0.720299 10 1 0 -0.043564 1.721714 -1.032663 11 1 0 -1.733801 1.248226 -1.196718 12 1 0 -1.753633 0.470559 1.172855 13 1 0 -0.083505 0.973633 1.371497 14 35 0 2.007920 -0.377528 -0.040660 15 6 0 -2.511675 -1.705088 -0.035584 16 7 0 -3.564539 -2.218014 -0.142192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5527520 0.7827542 0.5394726 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4010532876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.809232 0.607151 0.637348 2 C 2 1.9255 1.100 -0.346004 -0.744561 0.136841 3 H 3 1.4430 1.100 -0.196429 -1.558939 0.825686 4 H 4 1.4430 1.100 -0.373065 -0.991141 -0.909174 5 C 5 1.9255 1.100 -0.990493 1.633040 -0.485081 6 C 6 1.9255 1.100 -1.428548 3.007115 0.029206 7 H 7 1.4430 1.100 -1.555227 3.717853 -0.795365 8 H 8 1.4430 1.100 -2.383603 2.945058 0.565662 9 H 9 1.4430 1.100 -0.686872 3.426686 0.720299 10 H 10 1.4430 1.100 -0.043564 1.721714 -1.032663 11 H 11 1.4430 1.100 -1.733801 1.248226 -1.196718 12 H 12 1.4430 1.100 -1.753633 0.470559 1.172855 13 H 13 1.4430 1.100 -0.083505 0.973633 1.371497 14 Br 14 2.0945 1.100 2.007920 -0.377528 -0.040660 15 C 15 1.9255 1.100 -2.511675 -1.705088 -0.035584 16 N 16 1.8300 1.100 -3.564539 -2.218014 -0.142192 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000021 0.000027 0.000845 Ang= 0.10 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= 6822192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 832 765. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 5.23D-15 for 1165 1146. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48819698 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000046543 0.000059363 0.000070759 2 6 -0.000029143 -0.000113646 -0.000059671 3 1 -0.000002088 -0.000011249 0.000004233 4 1 -0.000002580 0.000010334 -0.000021067 5 6 0.000014082 0.000022632 0.000002460 6 6 -0.000005438 -0.000005216 -0.000016997 7 1 0.000002997 0.000015710 0.000000785 8 1 0.000006580 -0.000001632 -0.000004738 9 1 0.000002152 -0.000012465 -0.000000811 10 1 -0.000000126 0.000023862 -0.000014266 11 1 0.000008653 0.000009553 -0.000001179 12 1 0.000007124 -0.000079833 -0.000062811 13 1 0.000008511 -0.000027139 -0.000006986 14 35 0.000002440 0.000026456 0.000014363 15 6 -0.000141058 0.000224345 0.000196633 16 7 0.000081350 -0.000141076 -0.000100707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224345 RMS 0.000062735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165280 RMS 0.000032143 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01605 0.00158 0.00383 0.00540 0.00691 Eigenvalues --- 0.02589 0.03262 0.03525 0.03575 0.03804 Eigenvalues --- 0.04101 0.04836 0.05430 0.05487 0.06190 Eigenvalues --- 0.06683 0.08487 0.10946 0.11603 0.12231 Eigenvalues --- 0.14518 0.15413 0.15987 0.15998 0.16005 Eigenvalues --- 0.16217 0.20593 0.21949 0.27709 0.29291 Eigenvalues --- 0.29556 0.32096 0.32829 0.33882 0.33894 Eigenvalues --- 0.33926 0.33940 0.33961 0.34063 0.34125 Eigenvalues --- 1.17663 2.80671 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D10 D2 1 0.51045 -0.49668 0.26670 0.26503 0.26383 R10 A13 D1 D9 D5 1 -0.18633 -0.17270 -0.17248 -0.17128 -0.16961 RFO step: Lambda0=7.108390366D-09 Lambda=-1.15614359D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370878 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86106 0.00002 0.00000 -0.00022 -0.00022 2.86083 R2 2.89390 0.00006 0.00000 0.00047 0.00047 2.89438 R3 2.06778 0.00001 0.00000 0.00006 0.00006 2.06784 R4 2.07006 -0.00001 0.00000 -0.00005 -0.00005 2.07001 R5 2.03538 0.00000 0.00000 -0.00012 -0.00012 2.03526 R6 2.03150 -0.00001 0.00000 0.00007 0.00007 2.03157 R7 4.51450 0.00001 0.00000 0.00219 0.00219 4.51669 R8 4.48884 0.00000 0.00000 -0.00063 -0.00063 4.48820 R9 4.67626 -0.00001 0.00000 -0.00170 -0.00170 4.67456 R10 4.56928 0.00002 0.00000 0.00126 0.00126 4.57054 R11 2.89348 -0.00001 0.00000 -0.00014 -0.00014 2.89334 R12 2.07387 0.00001 0.00000 0.00003 0.00003 2.07390 R13 2.07613 -0.00001 0.00000 -0.00003 -0.00003 2.07610 R14 2.07105 0.00001 0.00000 0.00006 0.00006 2.07111 R15 2.07334 -0.00001 0.00000 -0.00002 -0.00002 2.07332 R16 2.07331 -0.00001 0.00000 -0.00005 -0.00005 2.07326 R17 4.91634 -0.00004 0.00000 0.00224 0.00224 4.91858 R18 2.22232 -0.00001 0.00000 -0.00003 -0.00003 2.22230 A1 1.97361 0.00001 0.00000 0.00032 0.00032 1.97394 A2 1.89063 -0.00003 0.00000 -0.00004 -0.00004 1.89059 A3 1.89394 -0.00000 0.00000 -0.00058 -0.00058 1.89335 A4 1.91789 0.00002 0.00000 0.00012 0.00013 1.91802 A5 1.92358 -0.00001 0.00000 0.00019 0.00019 1.92377 A6 1.86040 0.00001 0.00000 -0.00004 -0.00004 1.86035 A7 2.10147 0.00001 0.00000 -0.00003 -0.00003 2.10144 A8 2.11618 -0.00001 0.00000 0.00018 0.00018 2.11636 A9 1.76081 -0.00007 0.00000 -0.00106 -0.00106 1.75974 A10 1.67706 0.00001 0.00000 0.00208 0.00207 1.67914 A11 2.04021 0.00001 0.00000 0.00044 0.00043 2.04064 A12 1.59765 0.00002 0.00000 -0.00100 -0.00100 1.59665 A13 1.55854 0.00003 0.00000 -0.00032 -0.00031 1.55823 A14 2.84069 0.00006 0.00000 -0.00077 -0.00077 2.83992 A15 1.97019 0.00001 0.00000 0.00007 0.00007 1.97026 A16 1.89411 0.00001 0.00000 0.00034 0.00034 1.89445 A17 1.89674 0.00000 0.00000 0.00014 0.00014 1.89688 A18 1.91977 -0.00002 0.00000 -0.00022 -0.00022 1.91955 A19 1.91594 -0.00001 0.00000 -0.00027 -0.00027 1.91567 A20 1.86385 -0.00000 0.00000 -0.00006 -0.00006 1.86380 A21 1.94157 0.00002 0.00000 0.00027 0.00027 1.94184 A22 1.94175 -0.00001 0.00000 -0.00007 -0.00007 1.94168 A23 1.94052 -0.00001 0.00000 -0.00025 -0.00025 1.94027 A24 1.87962 -0.00000 0.00000 -0.00002 -0.00002 1.87960 A25 1.87974 -0.00000 0.00000 0.00005 0.00005 1.87980 A26 1.87768 0.00001 0.00000 0.00003 0.00003 1.87771 A27 1.69970 0.00003 0.00000 0.00109 0.00108 1.70078 A28 0.87952 -0.00000 0.00000 -0.00027 -0.00027 0.87925 A29 0.76813 -0.00000 0.00000 0.00016 0.00015 0.76828 A30 1.06595 0.00000 0.00000 0.00059 0.00059 1.06654 A31 2.67913 -0.00006 0.00000 -0.00177 -0.00177 2.67737 A32 1.22726 -0.00001 0.00000 -0.00091 -0.00091 1.22635 A33 2.66353 -0.00011 0.00000 0.00031 0.00031 2.66385 A34 2.30194 0.00017 0.00000 0.00119 0.00119 2.30313 A35 3.18145 0.00016 0.00000 0.00092 0.00092 3.18237 A36 3.14723 0.00001 0.00000 0.00181 0.00181 3.14905 D1 -3.12393 -0.00001 0.00000 -0.00578 -0.00578 -3.12970 D2 -0.22970 -0.00000 0.00000 -0.00291 -0.00291 -0.23261 D3 1.44339 -0.00001 0.00000 -0.00391 -0.00391 1.43948 D4 -1.64541 -0.00002 0.00000 -0.00523 -0.00523 -1.65064 D5 -0.99376 -0.00001 0.00000 -0.00543 -0.00543 -0.99920 D6 1.90047 0.00000 0.00000 -0.00257 -0.00257 1.89790 D7 -2.70964 -0.00000 0.00000 -0.00357 -0.00357 -2.71320 D8 0.48475 -0.00001 0.00000 -0.00489 -0.00489 0.47986 D9 1.01948 -0.00001 0.00000 -0.00581 -0.00581 1.01367 D10 -2.36947 0.00000 0.00000 -0.00295 -0.00295 -2.37242 D11 -0.69639 -0.00000 0.00000 -0.00395 -0.00395 -0.70034 D12 2.49800 -0.00002 0.00000 -0.00527 -0.00527 2.49273 D13 -3.11901 -0.00002 0.00000 0.00121 0.00121 -3.11780 D14 -0.98624 -0.00002 0.00000 0.00121 0.00121 -0.98503 D15 1.03443 -0.00001 0.00000 0.00141 0.00140 1.03583 D16 1.04936 0.00001 0.00000 0.00095 0.00096 1.05032 D17 -3.10106 0.00001 0.00000 0.00095 0.00096 -3.10010 D18 -1.08039 0.00001 0.00000 0.00115 0.00115 -1.07924 D19 -0.99583 -0.00001 0.00000 0.00082 0.00082 -0.99501 D20 1.13694 -0.00002 0.00000 0.00082 0.00082 1.13776 D21 -3.12558 -0.00001 0.00000 0.00101 0.00101 -3.12456 D22 -0.44074 0.00001 0.00000 0.00470 0.00470 -0.43604 D23 1.72318 0.00001 0.00000 0.00515 0.00515 1.72833 D24 -2.47577 0.00002 0.00000 0.00542 0.00542 -2.47035 D25 -0.24390 -0.00000 0.00000 0.00236 0.00236 -0.24154 D26 3.07344 -0.00001 0.00000 -0.00248 -0.00248 3.07096 D27 -3.13630 0.00000 0.00000 0.00235 0.00235 -3.13394 D28 -1.04062 0.00000 0.00000 0.00246 0.00246 -1.03816 D29 1.05189 -0.00000 0.00000 0.00228 0.00228 1.05416 D30 1.02859 -0.00001 0.00000 0.00203 0.00203 1.03063 D31 3.12427 -0.00001 0.00000 0.00214 0.00214 3.12641 D32 -1.06641 -0.00001 0.00000 0.00196 0.00196 -1.06445 D33 -1.01738 0.00000 0.00000 0.00239 0.00239 -1.01499 D34 1.07829 0.00001 0.00000 0.00250 0.00250 1.08079 D35 -3.11238 0.00000 0.00000 0.00232 0.00232 -3.11007 D36 0.34164 0.00000 0.00000 -0.00344 -0.00344 0.33820 D37 0.83531 0.00000 0.00000 -0.00381 -0.00382 0.83149 D38 0.00553 -0.00000 0.00000 -0.00439 -0.00439 0.00114 D39 -2.80559 -0.00001 0.00000 -0.00525 -0.00525 -2.81084 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.019922 0.001800 NO RMS Displacement 0.003707 0.001200 NO Predicted change in Energy=-5.745105D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020297 0.005781 -0.008864 2 6 0 0.433653 -1.347827 -0.512382 3 1 0 0.584773 -2.162635 0.175519 4 1 0 0.400554 -1.593723 -1.558421 5 6 0 -0.197764 1.035021 -1.129169 6 6 0 -0.624751 2.411168 -0.611351 7 1 0 -0.751287 3.123742 -1.434402 8 1 0 -1.577398 2.354338 -0.070076 9 1 0 0.123061 2.825203 0.076420 10 1 0 0.748008 1.118340 -1.679617 11 1 0 -0.945922 0.656832 -1.839245 12 1 0 -0.964269 -0.126013 0.528666 13 1 0 0.709440 0.366136 0.724303 14 35 0 2.789136 -0.989423 -0.702033 15 6 0 -1.735001 -2.303023 -0.671822 16 7 0 -2.788968 -2.815084 -0.771299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513888 0.000000 3 H 2.258791 1.077013 0.000000 4 H 2.266419 1.075062 1.834161 0.000000 5 C 1.531637 2.541079 3.541128 2.729934 0.000000 6 C 2.552301 3.906413 4.796018 4.241148 1.531089 7 H 3.505450 4.716899 5.685304 4.857632 2.182271 8 H 2.818515 4.236271 5.013816 4.659898 2.183040 9 H 2.824352 4.225794 5.010143 4.719811 2.182000 10 H 2.149301 2.746496 3.772662 2.736914 1.097461 11 H 2.151962 2.771724 3.788364 2.637586 1.098624 12 H 1.094253 2.128566 2.583035 2.893586 2.164243 13 H 1.095402 2.131459 2.590635 3.024447 2.169282 14 Br 3.060038 2.390130 2.646836 2.608429 3.633509 15 C 2.951321 2.375054 2.473670 2.418628 3.703350 16 N 4.025435 3.550376 3.564306 3.504902 4.654645 6 7 8 9 10 6 C 0.000000 7 H 1.095986 0.000000 8 H 1.097153 1.770827 0.000000 9 H 1.097122 1.770931 1.770519 0.000000 10 H 2.167271 2.515880 3.086394 2.527372 0.000000 11 H 2.165310 2.507473 2.531846 3.084531 1.762916 12 H 2.802178 3.802618 2.624226 3.177497 3.058892 13 H 2.783198 3.794485 3.132669 2.609713 2.519152 14 Br 4.819426 5.476228 5.535948 4.718614 3.092658 15 C 4.843543 5.567674 4.698717 5.505539 4.345884 16 N 5.658898 6.313596 5.355608 6.404013 5.367222 11 12 13 14 15 11 H 0.000000 12 H 2.494030 0.000000 13 H 3.065371 1.755501 0.000000 14 Br 4.237224 4.043284 2.863059 0.000000 15 C 3.278150 2.602800 3.879286 4.711080 0.000000 16 N 4.073270 3.500076 4.959419 5.869674 1.175988 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.808825 0.610298 0.636263 2 6 0 -0.351677 -0.743340 0.135728 3 1 0 -0.204415 -1.557955 0.824693 4 1 0 -0.378621 -0.989490 -0.910428 5 6 0 -0.979951 1.639237 -0.485304 6 6 0 -1.410224 3.015422 0.029685 7 1 0 -1.532093 3.727775 -0.794261 8 1 0 -2.366003 2.958532 0.565403 9 1 0 -0.666521 3.429768 0.721711 10 1 0 -0.030998 1.722612 -1.030241 11 1 0 -1.723877 1.260732 -1.199644 12 1 0 -1.755892 0.478444 1.168305 13 1 0 -0.083451 0.970971 1.373592 14 35 0 2.004802 -0.384514 -0.040257 15 6 0 -2.519175 -1.699002 -0.036141 16 7 0 -3.572443 -2.211296 -0.141647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5489205 0.7837194 0.5394396 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.3892231680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.808825 0.610298 0.636263 2 C 2 1.9255 1.100 -0.351677 -0.743340 0.135728 3 H 3 1.4430 1.100 -0.204415 -1.557955 0.824693 4 H 4 1.4430 1.100 -0.378621 -0.989490 -0.910428 5 C 5 1.9255 1.100 -0.979951 1.639237 -0.485304 6 C 6 1.9255 1.100 -1.410224 3.015422 0.029685 7 H 7 1.4430 1.100 -1.532093 3.727775 -0.794261 8 H 8 1.4430 1.100 -2.366003 2.958532 0.565403 9 H 9 1.4430 1.100 -0.666521 3.429768 0.721711 10 H 10 1.4430 1.100 -0.030998 1.722612 -1.030241 11 H 11 1.4430 1.100 -1.723877 1.260732 -1.199644 12 H 12 1.4430 1.100 -1.755892 0.478444 1.168305 13 H 13 1.4430 1.100 -0.083451 0.970971 1.373592 14 Br 14 2.0945 1.100 2.004802 -0.384514 -0.040257 15 C 15 1.9255 1.100 -2.519175 -1.699002 -0.036141 16 N 16 1.8300 1.100 -3.572443 -2.211296 -0.141647 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000057 0.000124 0.001995 Ang= -0.23 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= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1507 1362. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 7.53D-15 for 1154 1145. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48819862 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000030965 0.000114438 0.000007082 2 6 -0.000061856 -0.000129135 -0.000097849 3 1 0.000002279 -0.000040370 0.000003595 4 1 -0.000003980 -0.000002361 -0.000000980 5 6 0.000005098 -0.000032067 0.000006267 6 6 -0.000016979 0.000011249 0.000035380 7 1 0.000022594 -0.000014792 0.000006336 8 1 -0.000006803 0.000012813 -0.000002419 9 1 -0.000002167 0.000012036 0.000017992 10 1 -0.000016718 -0.000024057 0.000017937 11 1 0.000002621 -0.000023419 -0.000012814 12 1 0.000002832 -0.000059569 -0.000087480 13 1 0.000004489 0.000015732 0.000000825 14 35 0.000034561 0.000009973 0.000006366 15 6 -0.000077199 0.000289515 0.000201492 16 7 0.000080262 -0.000139985 -0.000101730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289515 RMS 0.000069454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168911 RMS 0.000033877 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01569 0.00127 0.00380 0.00474 0.00702 Eigenvalues --- 0.02598 0.03211 0.03523 0.03575 0.03805 Eigenvalues --- 0.04099 0.04835 0.05430 0.05488 0.06208 Eigenvalues --- 0.06659 0.08497 0.10819 0.11544 0.12233 Eigenvalues --- 0.14511 0.15398 0.15986 0.15998 0.16009 Eigenvalues --- 0.16173 0.20454 0.21949 0.27707 0.29291 Eigenvalues --- 0.29570 0.32091 0.32830 0.33882 0.33895 Eigenvalues --- 0.33926 0.33940 0.33961 0.34063 0.34124 Eigenvalues --- 1.17663 2.80433 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D2 D10 1 -0.51791 0.49836 -0.25756 -0.25615 -0.25484 D9 D1 D5 R10 R9 1 0.19143 0.19012 0.18870 0.17522 0.17129 RFO step: Lambda0=8.691386905D-08 Lambda=-1.02679645D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266929 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86083 0.00007 0.00000 0.00028 0.00028 2.86111 R2 2.89438 -0.00008 0.00000 -0.00022 -0.00022 2.89415 R3 2.06784 -0.00002 0.00000 -0.00012 -0.00012 2.06772 R4 2.07001 0.00001 0.00000 -0.00001 -0.00001 2.07000 R5 2.03526 0.00002 0.00000 0.00001 0.00001 2.03527 R6 2.03157 -0.00003 0.00000 0.00006 0.00006 2.03163 R7 4.51669 0.00004 0.00000 -0.00072 -0.00072 4.51597 R8 4.48820 -0.00003 0.00000 0.00094 0.00093 4.48914 R9 4.67456 -0.00001 0.00000 -0.00087 -0.00086 4.67370 R10 4.57054 0.00001 0.00000 0.00157 0.00157 4.57211 R11 2.89334 0.00004 0.00000 0.00015 0.00015 2.89349 R12 2.07390 -0.00003 0.00000 -0.00011 -0.00011 2.07379 R13 2.07610 0.00002 0.00000 0.00005 0.00005 2.07615 R14 2.07111 -0.00002 0.00000 -0.00005 -0.00005 2.07107 R15 2.07332 0.00001 0.00000 0.00002 0.00002 2.07334 R16 2.07326 0.00001 0.00000 0.00004 0.00004 2.07330 R17 4.91858 -0.00007 0.00000 -0.00327 -0.00327 4.91531 R18 2.22230 -0.00000 0.00000 0.00001 0.00001 2.22231 A1 1.97394 0.00001 0.00000 0.00017 0.00017 1.97411 A2 1.89059 -0.00001 0.00000 -0.00013 -0.00014 1.89045 A3 1.89335 0.00002 0.00000 0.00019 0.00019 1.89355 A4 1.91802 -0.00001 0.00000 -0.00054 -0.00053 1.91749 A5 1.92377 -0.00001 0.00000 0.00007 0.00007 1.92384 A6 1.86035 0.00001 0.00000 0.00025 0.00025 1.86060 A7 2.10144 0.00002 0.00000 -0.00015 -0.00015 2.10129 A8 2.11636 -0.00001 0.00000 -0.00002 -0.00002 2.11634 A9 1.75974 -0.00001 0.00000 -0.00043 -0.00043 1.75932 A10 1.67914 -0.00002 0.00000 -0.00000 -0.00000 1.67913 A11 2.04064 -0.00001 0.00000 0.00004 0.00004 2.04068 A12 1.59665 -0.00000 0.00000 0.00011 0.00011 1.59676 A13 1.55823 0.00001 0.00000 0.00088 0.00088 1.55911 A14 2.83992 0.00004 0.00000 0.00063 0.00063 2.84055 A15 1.97026 -0.00003 0.00000 -0.00021 -0.00021 1.97005 A16 1.89445 -0.00002 0.00000 -0.00025 -0.00025 1.89420 A17 1.89688 0.00001 0.00000 0.00007 0.00007 1.89695 A18 1.91955 0.00003 0.00000 0.00024 0.00024 1.91979 A19 1.91567 0.00001 0.00000 0.00018 0.00018 1.91585 A20 1.86380 -0.00001 0.00000 -0.00003 -0.00003 1.86377 A21 1.94184 -0.00003 0.00000 -0.00018 -0.00018 1.94167 A22 1.94168 0.00002 0.00000 0.00017 0.00017 1.94185 A23 1.94027 0.00002 0.00000 0.00016 0.00016 1.94042 A24 1.87960 0.00000 0.00000 -0.00004 -0.00004 1.87956 A25 1.87980 -0.00000 0.00000 -0.00007 -0.00007 1.87973 A26 1.87771 -0.00001 0.00000 -0.00005 -0.00005 1.87765 A27 1.70078 0.00002 0.00000 0.00225 0.00225 1.70303 A28 0.87925 0.00002 0.00000 0.00031 0.00031 0.87956 A29 0.76828 -0.00000 0.00000 -0.00002 -0.00002 0.76826 A30 1.06654 0.00003 0.00000 0.00100 0.00100 1.06754 A31 2.67737 -0.00007 0.00000 -0.00175 -0.00175 2.67561 A32 1.22635 0.00001 0.00000 -0.00035 -0.00035 1.22600 A33 2.66385 -0.00012 0.00000 0.00035 0.00035 2.66420 A34 2.30313 0.00015 0.00000 0.00069 0.00069 2.30382 A35 3.18237 0.00017 0.00000 0.00101 0.00101 3.18338 A36 3.14905 0.00001 0.00000 0.00186 0.00186 3.15091 D1 -3.12970 0.00000 0.00000 -0.00299 -0.00299 -3.13270 D2 -0.23261 0.00001 0.00000 -0.00361 -0.00361 -0.23621 D3 1.43948 0.00001 0.00000 -0.00282 -0.00282 1.43665 D4 -1.65064 -0.00000 0.00000 -0.00403 -0.00403 -1.65467 D5 -0.99920 -0.00001 0.00000 -0.00366 -0.00365 -1.00285 D6 1.89790 -0.00001 0.00000 -0.00427 -0.00427 1.89363 D7 -2.71320 -0.00001 0.00000 -0.00349 -0.00348 -2.71669 D8 0.47986 -0.00002 0.00000 -0.00469 -0.00469 0.47517 D9 1.01367 -0.00000 0.00000 -0.00334 -0.00333 1.01034 D10 -2.37242 0.00000 0.00000 -0.00395 -0.00395 -2.37637 D11 -0.70034 0.00000 0.00000 -0.00317 -0.00317 -0.70350 D12 2.49273 -0.00001 0.00000 -0.00437 -0.00437 2.48836 D13 -3.11780 -0.00002 0.00000 0.00121 0.00121 -3.11659 D14 -0.98503 -0.00001 0.00000 0.00119 0.00119 -0.98384 D15 1.03583 -0.00003 0.00000 0.00107 0.00107 1.03690 D16 1.05032 -0.00000 0.00000 0.00165 0.00165 1.05196 D17 -3.10010 0.00000 0.00000 0.00163 0.00163 -3.09847 D18 -1.07924 -0.00001 0.00000 0.00151 0.00151 -1.07774 D19 -0.99501 -0.00000 0.00000 0.00163 0.00163 -0.99338 D20 1.13776 0.00001 0.00000 0.00161 0.00161 1.13937 D21 -3.12456 -0.00001 0.00000 0.00149 0.00149 -3.12308 D22 -0.43604 0.00001 0.00000 0.00366 0.00366 -0.43238 D23 1.72833 0.00000 0.00000 0.00344 0.00344 1.73177 D24 -2.47035 -0.00001 0.00000 0.00337 0.00337 -2.46697 D25 -0.24154 0.00001 0.00000 0.00212 0.00213 -0.23942 D26 3.07096 -0.00000 0.00000 -0.00155 -0.00155 3.06941 D27 -3.13394 -0.00001 0.00000 -0.00068 -0.00068 -3.13462 D28 -1.03816 -0.00002 0.00000 -0.00073 -0.00073 -1.03889 D29 1.05416 -0.00001 0.00000 -0.00057 -0.00057 1.05359 D30 1.03063 0.00000 0.00000 -0.00038 -0.00038 1.03025 D31 3.12641 0.00000 0.00000 -0.00043 -0.00043 3.12598 D32 -1.06445 0.00001 0.00000 -0.00028 -0.00028 -1.06473 D33 -1.01499 -0.00001 0.00000 -0.00060 -0.00060 -1.01559 D34 1.08079 -0.00002 0.00000 -0.00065 -0.00065 1.08014 D35 -3.11007 -0.00001 0.00000 -0.00050 -0.00050 -3.11056 D36 0.33820 0.00000 0.00000 -0.00287 -0.00288 0.33533 D37 0.83149 -0.00001 0.00000 -0.00343 -0.00343 0.82806 D38 0.00114 0.00000 0.00000 -0.00357 -0.00357 -0.00243 D39 -2.81084 -0.00001 0.00000 -0.00474 -0.00474 -2.81558 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011143 0.001800 NO RMS Displacement 0.002668 0.001200 NO Predicted change in Energy=-4.699312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021951 0.005686 -0.009902 2 6 0 0.432993 -1.347725 -0.513492 3 1 0 0.585111 -2.162212 0.174577 4 1 0 0.399080 -1.593983 -1.559452 5 6 0 -0.196892 1.035898 -1.129551 6 6 0 -0.623244 2.412014 -0.610900 7 1 0 -0.747321 3.125550 -1.433458 8 1 0 -1.577011 2.355876 -0.071501 9 1 0 0.123723 2.824544 0.078726 10 1 0 0.749765 1.118537 -1.678461 11 1 0 -0.944372 0.658988 -1.841063 12 1 0 -0.967405 -0.126441 0.524805 13 1 0 0.705911 0.365417 0.725428 14 35 0 2.787622 -0.986505 -0.703576 15 6 0 -1.735169 -2.305830 -0.669497 16 7 0 -2.787872 -2.820981 -0.766456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514034 0.000000 3 H 2.258836 1.077018 0.000000 4 H 2.266564 1.075093 1.834216 0.000000 5 C 1.531521 2.541248 3.541212 2.730617 0.000000 6 C 2.552091 3.906503 4.795899 4.241805 1.531167 7 H 3.505171 4.716955 5.685207 4.858405 2.182195 8 H 2.818758 4.236996 5.014823 4.660506 2.183241 9 H 2.824011 4.225424 5.008973 4.720469 2.182197 10 H 2.148970 2.745896 3.771495 2.737683 1.097401 11 H 2.151933 2.772449 3.789630 2.638190 1.098652 12 H 1.094190 2.128546 2.584053 2.892246 2.163705 13 H 1.095399 2.131727 2.589775 3.025569 2.169227 14 Br 3.059302 2.389747 2.646601 2.608962 3.630275 15 C 2.951828 2.375548 2.473214 2.419456 3.707438 16 N 4.026504 3.550836 3.563219 3.505857 4.660528 6 7 8 9 10 6 C 0.000000 7 H 1.095961 0.000000 8 H 1.097166 1.770793 0.000000 9 H 1.097144 1.770882 1.770513 0.000000 10 H 2.167469 2.515828 3.086618 2.527863 0.000000 11 H 2.165532 2.507767 2.531997 3.084810 1.762874 12 H 2.802148 3.802457 2.624710 3.177714 3.058271 13 H 2.782263 3.793548 3.131894 2.608539 2.519483 14 Br 4.815863 5.471522 5.533629 4.715130 3.087793 15 C 4.847460 5.573093 4.702565 5.507819 4.349620 16 N 5.665161 6.322180 5.361809 6.408094 5.372748 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 3.065370 1.755609 0.000000 14 Br 4.234301 4.043372 2.864134 0.000000 15 C 3.284521 2.601068 3.878176 4.711414 0.000000 16 N 4.082089 3.498856 4.958363 5.869871 1.175995 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.808446 0.611940 0.635000 2 6 0 -0.354397 -0.742827 0.134254 3 1 0 -0.209516 -1.557901 0.823190 4 1 0 -0.382017 -0.988811 -0.911955 5 6 0 -0.972547 1.642877 -0.485622 6 6 0 -1.398034 3.020256 0.030381 7 1 0 -1.514286 3.734311 -0.792870 8 1 0 -2.355600 2.967056 0.563309 9 1 0 -0.654444 3.430308 0.725115 10 1 0 -0.021944 1.722602 -1.028104 11 1 0 -1.716390 1.268450 -1.202239 12 1 0 -1.757907 0.482725 1.163279 13 1 0 -0.084436 0.969245 1.375298 14 35 0 2.002596 -0.389042 -0.039841 15 6 0 -2.524479 -1.694032 -0.036577 16 7 0 -3.578129 -2.205828 -0.140743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5473175 0.7843683 0.5395175 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4311639910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.808446 0.611940 0.635000 2 C 2 1.9255 1.100 -0.354397 -0.742827 0.134254 3 H 3 1.4430 1.100 -0.209516 -1.557901 0.823190 4 H 4 1.4430 1.100 -0.382017 -0.988811 -0.911955 5 C 5 1.9255 1.100 -0.972547 1.642877 -0.485622 6 C 6 1.9255 1.100 -1.398034 3.020256 0.030381 7 H 7 1.4430 1.100 -1.514286 3.734311 -0.792870 8 H 8 1.4430 1.100 -2.355600 2.967056 0.563309 9 H 9 1.4430 1.100 -0.654444 3.430308 0.725115 10 H 10 1.4430 1.100 -0.021944 1.722602 -1.028104 11 H 11 1.4430 1.100 -1.716390 1.268450 -1.202239 12 H 12 1.4430 1.100 -1.757907 0.482725 1.163279 13 H 13 1.4430 1.100 -0.084436 0.969245 1.375298 14 Br 14 2.0945 1.100 2.002596 -0.389042 -0.039841 15 C 15 1.9255 1.100 -2.524479 -1.694032 -0.036577 16 N 16 1.8300 1.100 -3.578129 -2.205828 -0.140743 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000055 0.000104 0.001354 Ang= -0.16 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= 6804108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 642 611. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-14 for 1163 1144. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48819998 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000003625 0.000033165 -0.000004576 2 6 0.000011844 -0.000018851 -0.000011457 3 1 -0.000002694 -0.000038341 -0.000008065 4 1 -0.000014001 -0.000002931 0.000000874 5 6 0.000016264 -0.000003203 0.000015740 6 6 -0.000015697 -0.000000906 -0.000005864 7 1 0.000012365 0.000005656 -0.000002196 8 1 0.000002186 -0.000003679 -0.000007515 9 1 0.000000147 -0.000012212 0.000004214 10 1 -0.000003628 0.000022670 -0.000011891 11 1 0.000005378 0.000003601 -0.000005511 12 1 0.000001919 -0.000078186 -0.000029374 13 1 0.000018476 -0.000001113 -0.000004615 14 35 -0.000009706 -0.000013110 0.000002739 15 6 -0.000096142 0.000241467 0.000166418 16 7 0.000069664 -0.000134028 -0.000098922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241467 RMS 0.000054189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154855 RMS 0.000028095 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01571 0.00089 0.00336 0.00536 0.00702 Eigenvalues --- 0.02502 0.03146 0.03525 0.03567 0.03804 Eigenvalues --- 0.04101 0.04836 0.05430 0.05489 0.06208 Eigenvalues --- 0.06653 0.08505 0.10704 0.11524 0.12233 Eigenvalues --- 0.14511 0.15393 0.15985 0.15998 0.16009 Eigenvalues --- 0.16155 0.20359 0.21949 0.27700 0.29291 Eigenvalues --- 0.29587 0.32083 0.32831 0.33882 0.33895 Eigenvalues --- 0.33925 0.33940 0.33962 0.34062 0.34124 Eigenvalues --- 1.17663 2.80202 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D2 D10 1 -0.51538 0.49814 -0.26288 -0.26141 -0.26074 D9 D1 D5 R10 A13 1 0.18233 0.18166 0.18019 0.17837 0.17092 RFO step: Lambda0=7.599275334D-09 Lambda=-9.67437335D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400422 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86111 0.00001 0.00000 -0.00015 -0.00015 2.86096 R2 2.89415 0.00002 0.00000 0.00022 0.00022 2.89437 R3 2.06772 0.00002 0.00000 0.00005 0.00005 2.06777 R4 2.07000 0.00001 0.00000 0.00005 0.00005 2.07005 R5 2.03527 0.00001 0.00000 -0.00005 -0.00005 2.03522 R6 2.03163 -0.00002 0.00000 0.00006 0.00006 2.03169 R7 4.51597 -0.00001 0.00000 0.00090 0.00090 4.51687 R8 4.48914 0.00000 0.00000 -0.00129 -0.00129 4.48784 R9 4.67370 -0.00000 0.00000 -0.00237 -0.00236 4.67133 R10 4.57211 -0.00000 0.00000 0.00086 0.00086 4.57297 R11 2.89349 -0.00001 0.00000 -0.00010 -0.00010 2.89339 R12 2.07379 0.00000 0.00000 -0.00002 -0.00002 2.07377 R13 2.07615 -0.00000 0.00000 0.00002 0.00002 2.07617 R14 2.07107 0.00000 0.00000 0.00003 0.00003 2.07110 R15 2.07334 -0.00000 0.00000 -0.00002 -0.00002 2.07332 R16 2.07330 -0.00000 0.00000 -0.00002 -0.00002 2.07328 R17 4.91531 -0.00006 0.00000 -0.00394 -0.00394 4.91136 R18 2.22231 0.00000 0.00000 -0.00001 -0.00001 2.22230 A1 1.97411 0.00001 0.00000 0.00034 0.00034 1.97445 A2 1.89045 -0.00002 0.00000 -0.00033 -0.00034 1.89011 A3 1.89355 0.00000 0.00000 -0.00013 -0.00013 1.89342 A4 1.91749 0.00001 0.00000 -0.00018 -0.00018 1.91731 A5 1.92384 -0.00001 0.00000 0.00013 0.00013 1.92397 A6 1.86060 0.00001 0.00000 0.00017 0.00016 1.86076 A7 2.10129 0.00003 0.00000 0.00027 0.00026 2.10155 A8 2.11634 -0.00002 0.00000 -0.00007 -0.00007 2.11627 A9 1.75932 0.00001 0.00000 -0.00050 -0.00050 1.75882 A10 1.67913 -0.00001 0.00000 0.00079 0.00078 1.67991 A11 2.04068 -0.00001 0.00000 0.00010 0.00010 2.04078 A12 1.59676 -0.00001 0.00000 -0.00097 -0.00097 1.59579 A13 1.55911 -0.00000 0.00000 0.00025 0.00025 1.55936 A14 2.84055 -0.00001 0.00000 -0.00001 -0.00002 2.84053 A15 1.97005 -0.00000 0.00000 -0.00012 -0.00012 1.96992 A16 1.89420 0.00001 0.00000 0.00045 0.00045 1.89465 A17 1.89695 0.00001 0.00000 0.00019 0.00018 1.89714 A18 1.91979 -0.00001 0.00000 0.00001 0.00001 1.91979 A19 1.91585 -0.00001 0.00000 -0.00040 -0.00040 1.91546 A20 1.86377 -0.00000 0.00000 -0.00012 -0.00012 1.86366 A21 1.94167 0.00000 0.00000 0.00009 0.00009 1.94175 A22 1.94185 -0.00001 0.00000 -0.00008 -0.00008 1.94177 A23 1.94042 -0.00001 0.00000 -0.00017 -0.00017 1.94025 A24 1.87956 0.00000 0.00000 0.00009 0.00009 1.87965 A25 1.87973 0.00000 0.00000 0.00004 0.00004 1.87977 A26 1.87765 0.00001 0.00000 0.00004 0.00004 1.87769 A27 1.70303 0.00002 0.00000 0.00235 0.00234 1.70537 A28 0.87956 0.00000 0.00000 0.00045 0.00045 0.88000 A29 0.76826 -0.00000 0.00000 0.00018 0.00018 0.76843 A30 1.06754 0.00001 0.00000 0.00157 0.00157 1.06911 A31 2.67561 -0.00006 0.00000 -0.00271 -0.00271 2.67290 A32 1.22600 -0.00000 0.00000 -0.00032 -0.00032 1.22568 A33 2.66420 -0.00011 0.00000 0.00031 0.00031 2.66450 A34 2.30382 0.00015 0.00000 0.00104 0.00104 2.30486 A35 3.18338 0.00015 0.00000 0.00148 0.00148 3.18486 A36 3.15091 0.00001 0.00000 0.00272 0.00272 3.15363 D1 -3.13270 0.00000 0.00000 -0.00567 -0.00567 -3.13837 D2 -0.23621 -0.00000 0.00000 -0.00425 -0.00425 -0.24046 D3 1.43665 -0.00000 0.00000 -0.00428 -0.00428 1.43238 D4 -1.65467 -0.00000 0.00000 -0.00591 -0.00591 -1.66058 D5 -1.00285 0.00000 0.00000 -0.00592 -0.00591 -1.00876 D6 1.89363 -0.00000 0.00000 -0.00449 -0.00449 1.88914 D7 -2.71669 -0.00000 0.00000 -0.00452 -0.00452 -2.72121 D8 0.47517 -0.00000 0.00000 -0.00616 -0.00615 0.46902 D9 1.01034 0.00000 0.00000 -0.00597 -0.00597 1.00437 D10 -2.37637 -0.00000 0.00000 -0.00454 -0.00454 -2.38091 D11 -0.70350 -0.00000 0.00000 -0.00458 -0.00457 -0.70807 D12 2.48836 -0.00000 0.00000 -0.00621 -0.00621 2.48215 D13 -3.11659 -0.00002 0.00000 -0.00065 -0.00065 -3.11724 D14 -0.98384 -0.00002 0.00000 -0.00040 -0.00040 -0.98424 D15 1.03690 -0.00001 0.00000 -0.00020 -0.00020 1.03670 D16 1.05196 -0.00000 0.00000 -0.00032 -0.00032 1.05164 D17 -3.09847 -0.00000 0.00000 -0.00007 -0.00007 -3.09854 D18 -1.07774 0.00000 0.00000 0.00013 0.00013 -1.07760 D19 -0.99338 -0.00001 0.00000 -0.00049 -0.00049 -0.99387 D20 1.13937 -0.00001 0.00000 -0.00024 -0.00024 1.13913 D21 -3.12308 -0.00001 0.00000 -0.00004 -0.00004 -3.12312 D22 -0.43238 -0.00001 0.00000 0.00518 0.00518 -0.42720 D23 1.73177 -0.00000 0.00000 0.00526 0.00527 1.73704 D24 -2.46697 -0.00000 0.00000 0.00541 0.00542 -2.46156 D25 -0.23942 -0.00001 0.00000 0.00278 0.00278 -0.23663 D26 3.06941 -0.00001 0.00000 -0.00268 -0.00268 3.06673 D27 -3.13462 -0.00000 0.00000 -0.00192 -0.00192 -3.13654 D28 -1.03889 -0.00000 0.00000 -0.00180 -0.00180 -1.04069 D29 1.05359 -0.00000 0.00000 -0.00192 -0.00192 1.05167 D30 1.03025 -0.00001 0.00000 -0.00242 -0.00242 1.02782 D31 3.12598 -0.00001 0.00000 -0.00231 -0.00231 3.12367 D32 -1.06473 -0.00001 0.00000 -0.00242 -0.00242 -1.06715 D33 -1.01559 -0.00000 0.00000 -0.00205 -0.00205 -1.01764 D34 1.08014 0.00000 0.00000 -0.00193 -0.00193 1.07821 D35 -3.11056 -0.00000 0.00000 -0.00205 -0.00205 -3.11261 D36 0.33533 0.00001 0.00000 -0.00392 -0.00392 0.33140 D37 0.82806 0.00000 0.00000 -0.00463 -0.00463 0.82343 D38 -0.00243 0.00000 0.00000 -0.00499 -0.00499 -0.00742 D39 -2.81558 -0.00000 0.00000 -0.00664 -0.00664 -2.82222 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.014752 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-4.799443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023885 0.005577 -0.011237 2 6 0 0.431055 -1.347704 -0.514944 3 1 0 0.585473 -2.161764 0.173075 4 1 0 0.396198 -1.594141 -1.560861 5 6 0 -0.194742 1.037584 -1.130022 6 6 0 -0.622002 2.413059 -0.610570 7 1 0 -0.741268 3.128545 -1.432167 8 1 0 -1.578386 2.356800 -0.075859 9 1 0 0.122171 2.823105 0.083524 10 1 0 0.753411 1.120673 -1.676257 11 1 0 -0.940481 0.662478 -1.844324 12 1 0 -0.971126 -0.126461 0.520378 13 1 0 0.702197 0.363525 0.726753 14 35 0 2.785684 -0.984433 -0.707099 15 6 0 -1.735220 -2.309241 -0.665513 16 7 0 -2.786111 -2.828768 -0.758649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513955 0.000000 3 H 2.258906 1.076990 0.000000 4 H 2.266473 1.075122 1.834272 0.000000 5 C 1.531636 2.541563 3.541556 2.731448 0.000000 6 C 2.552041 3.906586 4.795946 4.242338 1.531115 7 H 3.505225 4.717249 5.685456 4.859439 2.182224 8 H 2.819379 4.237216 5.016142 4.659844 2.183131 9 H 2.822902 4.224834 5.007153 4.721351 2.182020 10 H 2.149399 2.746897 3.771289 2.740644 1.097392 11 H 2.152179 2.772940 3.791408 2.638066 1.098663 12 H 1.094219 2.128248 2.585745 2.890539 2.163699 13 H 1.095423 2.131580 2.587908 3.026428 2.169439 14 Br 3.059089 2.390223 2.646081 2.609654 3.626342 15 C 2.952140 2.374863 2.471962 2.419909 3.713500 16 N 4.027657 3.550084 3.560981 3.506414 4.669238 6 7 8 9 10 6 C 0.000000 7 H 1.095977 0.000000 8 H 1.097155 1.770854 0.000000 9 H 1.097132 1.770914 1.770519 0.000000 10 H 2.167420 2.514994 3.086512 2.528550 0.000000 11 H 2.165205 2.508196 2.530833 3.084500 1.762799 12 H 2.801802 3.802674 2.625043 3.175860 3.058525 13 H 2.782539 3.793397 3.133431 2.607625 2.519990 14 Br 4.812961 5.466415 5.532396 4.713463 3.082348 15 C 4.852050 5.580790 4.705766 5.509259 4.356512 16 N 5.672921 6.334397 5.367953 6.411788 5.382220 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 3.065649 1.755759 0.000000 14 Br 4.229646 4.044310 2.865980 0.000000 15 C 3.294286 2.598982 3.875963 4.711202 0.000000 16 N 4.095587 3.497505 4.956354 5.869338 1.175990 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.808700 0.613903 0.633482 2 6 0 -0.358358 -0.741930 0.132511 3 1 0 -0.215137 -1.557532 0.821125 4 1 0 -0.385922 -0.987299 -0.913874 5 6 0 -0.963264 1.647898 -0.485835 6 6 0 -1.385917 3.025730 0.031134 7 1 0 -1.493495 3.742637 -0.790837 8 1 0 -2.347166 2.975316 0.557640 9 1 0 -0.645011 3.430337 0.731884 10 1 0 -0.009972 1.725206 -1.023912 11 1 0 -1.705336 1.278257 -1.206776 12 1 0 -1.761277 0.487652 1.156906 13 1 0 -0.086599 0.966496 1.377928 14 35 0 2.000149 -0.393947 -0.039293 15 6 0 -2.529523 -1.689127 -0.037304 16 7 0 -3.582962 -2.201679 -0.139821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5446683 0.7852558 0.5395719 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4540280672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.808700 0.613903 0.633482 2 C 2 1.9255 1.100 -0.358358 -0.741930 0.132511 3 H 3 1.4430 1.100 -0.215137 -1.557532 0.821125 4 H 4 1.4430 1.100 -0.385922 -0.987299 -0.913874 5 C 5 1.9255 1.100 -0.963264 1.647898 -0.485835 6 C 6 1.9255 1.100 -1.385917 3.025730 0.031134 7 H 7 1.4430 1.100 -1.493495 3.742637 -0.790837 8 H 8 1.4430 1.100 -2.347166 2.975316 0.557640 9 H 9 1.4430 1.100 -0.645011 3.430337 0.731884 10 H 10 1.4430 1.100 -0.009972 1.725206 -1.023912 11 H 11 1.4430 1.100 -1.705336 1.278257 -1.206776 12 H 12 1.4430 1.100 -1.761277 0.487652 1.156906 13 H 13 1.4430 1.100 -0.086599 0.966496 1.377928 14 Br 14 2.0945 1.100 2.000149 -0.393947 -0.039293 15 C 15 1.9255 1.100 -2.529523 -1.689127 -0.037304 16 N 16 1.8300 1.100 -3.582962 -2.201679 -0.139821 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000102 0.000183 0.001383 Ang= -0.16 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= 6804108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 1.38D-15 for 1100 528. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 9.01D-15 for 1154 1144. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48820119 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000005945 0.000069619 -0.000002995 2 6 -0.000014790 -0.000051139 -0.000031576 3 1 -0.000015465 -0.000029895 -0.000000125 4 1 -0.000003575 -0.000011841 0.000003139 5 6 -0.000015339 -0.000022236 -0.000002914 6 6 -0.000010201 0.000010938 0.000018534 7 1 0.000007059 -0.000007673 0.000004730 8 1 0.000000790 0.000009500 0.000002503 9 1 0.000002363 0.000012001 0.000006702 10 1 -0.000005302 -0.000012243 0.000021592 11 1 0.000013513 -0.000020053 -0.000013447 12 1 0.000037803 -0.000040610 -0.000025541 13 1 0.000011534 0.000012496 -0.000018754 14 35 0.000014397 -0.000009485 -0.000000029 15 6 -0.000086130 0.000209673 0.000134362 16 7 0.000069289 -0.000119053 -0.000096180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209673 RMS 0.000049050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143626 RMS 0.000026501 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01561 0.00102 0.00266 0.00594 0.00721 Eigenvalues --- 0.02431 0.03127 0.03523 0.03565 0.03803 Eigenvalues --- 0.04101 0.04837 0.05430 0.05489 0.06214 Eigenvalues --- 0.06650 0.08514 0.10654 0.11514 0.12233 Eigenvalues --- 0.14507 0.15391 0.15985 0.15998 0.16010 Eigenvalues --- 0.16147 0.20317 0.21949 0.27696 0.29292 Eigenvalues --- 0.29615 0.32081 0.32833 0.33882 0.33895 Eigenvalues --- 0.33925 0.33940 0.33962 0.34062 0.34124 Eigenvalues --- 1.17663 2.80104 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D2 D10 1 -0.51536 0.49843 -0.25571 -0.25457 -0.25359 D9 D1 D5 R10 R9 1 0.19068 0.18970 0.18855 0.17835 0.17143 RFO step: Lambda0=1.009441638D-08 Lambda=-2.54864329D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061105 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86096 0.00004 0.00000 0.00014 0.00014 2.86110 R2 2.89437 -0.00004 0.00000 -0.00013 -0.00013 2.89424 R3 2.06777 -0.00002 0.00000 -0.00008 -0.00008 2.06770 R4 2.07005 -0.00000 0.00000 -0.00001 -0.00001 2.07004 R5 2.03522 0.00001 0.00000 0.00002 0.00002 2.03524 R6 2.03169 -0.00002 0.00000 0.00002 0.00002 2.03170 R7 4.51687 0.00001 0.00000 -0.00055 -0.00055 4.51632 R8 4.48784 -0.00001 0.00000 0.00014 0.00014 4.48798 R9 4.67133 -0.00000 0.00000 0.00001 0.00001 4.67134 R10 4.57297 -0.00001 0.00000 -0.00015 -0.00015 4.57281 R11 2.89339 0.00003 0.00000 0.00011 0.00011 2.89350 R12 2.07377 -0.00002 0.00000 -0.00005 -0.00005 2.07373 R13 2.07617 0.00001 0.00000 0.00002 0.00002 2.07619 R14 2.07110 -0.00001 0.00000 -0.00002 -0.00002 2.07107 R15 2.07332 0.00000 0.00000 0.00000 0.00000 2.07333 R16 2.07328 0.00001 0.00000 0.00002 0.00002 2.07330 R17 4.91136 -0.00003 0.00000 -0.00177 -0.00177 4.90960 R18 2.22230 -0.00000 0.00000 0.00000 0.00000 2.22230 A1 1.97445 0.00001 0.00000 -0.00000 -0.00000 1.97444 A2 1.89011 -0.00001 0.00000 -0.00025 -0.00025 1.88986 A3 1.89342 0.00001 0.00000 0.00019 0.00019 1.89361 A4 1.91731 -0.00000 0.00000 -0.00015 -0.00015 1.91716 A5 1.92397 -0.00001 0.00000 0.00001 0.00001 1.92398 A6 1.86076 0.00001 0.00000 0.00021 0.00021 1.86097 A7 2.10155 0.00001 0.00000 0.00001 0.00001 2.10157 A8 2.11627 -0.00000 0.00000 -0.00003 -0.00003 2.11623 A9 1.75882 0.00002 0.00000 0.00012 0.00012 1.75894 A10 1.67991 -0.00001 0.00000 -0.00047 -0.00047 1.67945 A11 2.04078 -0.00001 0.00000 -0.00014 -0.00014 2.04064 A12 1.59579 -0.00001 0.00000 0.00025 0.00025 1.59604 A13 1.55936 -0.00001 0.00000 0.00029 0.00029 1.55965 A14 2.84053 -0.00001 0.00000 0.00033 0.00033 2.84086 A15 1.96992 -0.00001 0.00000 -0.00003 -0.00003 1.96989 A16 1.89465 -0.00001 0.00000 -0.00014 -0.00014 1.89451 A17 1.89714 -0.00000 0.00000 -0.00006 -0.00006 1.89708 A18 1.91979 0.00001 0.00000 0.00010 0.00010 1.91989 A19 1.91546 0.00001 0.00000 0.00014 0.00014 1.91560 A20 1.86366 -0.00000 0.00000 -0.00001 -0.00001 1.86364 A21 1.94175 -0.00001 0.00000 -0.00007 -0.00007 1.94169 A22 1.94177 0.00001 0.00000 0.00007 0.00007 1.94184 A23 1.94025 0.00002 0.00000 0.00010 0.00010 1.94035 A24 1.87965 -0.00000 0.00000 -0.00002 -0.00002 1.87962 A25 1.87977 -0.00000 0.00000 -0.00005 -0.00005 1.87972 A26 1.87769 -0.00001 0.00000 -0.00004 -0.00004 1.87765 A27 1.70537 0.00001 0.00000 0.00045 0.00045 1.70582 A28 0.88000 0.00000 0.00000 0.00013 0.00013 0.88014 A29 0.76843 -0.00000 0.00000 -0.00002 -0.00002 0.76842 A30 1.06911 0.00001 0.00000 0.00010 0.00010 1.06921 A31 2.67290 -0.00006 0.00000 -0.00040 -0.00040 2.67250 A32 1.22568 0.00000 0.00000 0.00017 0.00017 1.22584 A33 2.66450 -0.00010 0.00000 0.00002 0.00002 2.66452 A34 2.30486 0.00014 0.00000 0.00012 0.00012 2.30498 A35 3.18486 0.00014 0.00000 0.00026 0.00026 3.18512 A36 3.15363 0.00001 0.00000 0.00045 0.00045 3.15408 D1 -3.13837 0.00001 0.00000 0.00078 0.00078 -3.13759 D2 -0.24046 0.00001 0.00000 -0.00001 -0.00001 -0.24047 D3 1.43238 0.00001 0.00000 0.00040 0.00040 1.43278 D4 -1.66058 0.00001 0.00000 0.00043 0.00043 -1.66015 D5 -1.00876 0.00000 0.00000 0.00041 0.00041 -1.00836 D6 1.88914 -0.00000 0.00000 -0.00038 -0.00038 1.88876 D7 -2.72121 -0.00000 0.00000 0.00003 0.00003 -2.72118 D8 0.46902 0.00000 0.00000 0.00006 0.00006 0.46909 D9 1.00437 0.00001 0.00000 0.00062 0.00062 1.00499 D10 -2.38091 0.00000 0.00000 -0.00017 -0.00017 -2.38108 D11 -0.70807 0.00001 0.00000 0.00025 0.00025 -0.70783 D12 2.48215 0.00001 0.00000 0.00028 0.00028 2.48243 D13 -3.11724 -0.00001 0.00000 -0.00055 -0.00055 -3.11779 D14 -0.98424 -0.00001 0.00000 -0.00055 -0.00055 -0.98479 D15 1.03670 -0.00002 0.00000 -0.00067 -0.00067 1.03603 D16 1.05164 -0.00000 0.00000 -0.00012 -0.00012 1.05152 D17 -3.09854 0.00000 0.00000 -0.00012 -0.00012 -3.09866 D18 -1.07760 -0.00001 0.00000 -0.00024 -0.00024 -1.07784 D19 -0.99387 -0.00000 0.00000 -0.00029 -0.00029 -0.99416 D20 1.13913 0.00000 0.00000 -0.00029 -0.00029 1.13884 D21 -3.12312 -0.00001 0.00000 -0.00041 -0.00041 -3.12353 D22 -0.42720 -0.00000 0.00000 -0.00029 -0.00029 -0.42749 D23 1.73704 -0.00000 0.00000 -0.00055 -0.00055 1.73648 D24 -2.46156 -0.00001 0.00000 -0.00050 -0.00050 -2.46205 D25 -0.23663 -0.00000 0.00000 -0.00010 -0.00010 -0.23674 D26 3.06673 -0.00000 0.00000 0.00018 0.00018 3.06691 D27 -3.13654 -0.00000 0.00000 -0.00094 -0.00094 -3.13749 D28 -1.04069 -0.00001 0.00000 -0.00098 -0.00098 -1.04167 D29 1.05167 -0.00000 0.00000 -0.00091 -0.00091 1.05076 D30 1.02782 0.00001 0.00000 -0.00081 -0.00081 1.02701 D31 3.12367 0.00000 0.00000 -0.00084 -0.00084 3.12283 D32 -1.06715 0.00001 0.00000 -0.00078 -0.00078 -1.06793 D33 -1.01764 -0.00000 0.00000 -0.00094 -0.00094 -1.01858 D34 1.07821 -0.00001 0.00000 -0.00097 -0.00097 1.07724 D35 -3.11261 -0.00000 0.00000 -0.00090 -0.00090 -3.11352 D36 0.33140 0.00001 0.00000 0.00021 0.00021 0.33162 D37 0.82343 0.00001 0.00000 0.00019 0.00019 0.82362 D38 -0.00742 0.00001 0.00000 0.00028 0.00028 -0.00715 D39 -2.82222 0.00000 0.00000 -0.00024 -0.00024 -2.82246 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002387 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-1.223850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023352 0.005612 -0.011255 2 6 0 0.431482 -1.347758 -0.515037 3 1 0 0.585482 -2.161975 0.172905 4 1 0 0.396247 -1.594251 -1.560937 5 6 0 -0.194621 1.037477 -1.130013 6 6 0 -0.622512 2.412812 -0.610533 7 1 0 -0.741130 3.128451 -1.432074 8 1 0 -1.579366 2.356368 -0.076681 9 1 0 0.120974 2.822868 0.084312 10 1 0 0.753552 1.120860 -1.676121 11 1 0 -0.940100 0.661922 -1.844365 12 1 0 -0.970554 -0.126622 0.520298 13 1 0 0.702772 0.363745 0.726599 14 35 0 2.785900 -0.985039 -0.707218 15 6 0 -1.735406 -2.308131 -0.665392 16 7 0 -2.786399 -2.827505 -0.758260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514028 0.000000 3 H 2.258988 1.077000 0.000000 4 H 2.266526 1.075131 1.834210 0.000000 5 C 1.531568 2.541564 3.541561 2.731449 0.000000 6 C 2.552006 3.906649 4.796008 4.242368 1.531174 7 H 3.505147 4.717247 5.685461 4.859439 2.182220 8 H 2.819843 4.237478 5.016402 4.659770 2.183232 9 H 2.822568 4.224897 5.007222 4.721606 2.182156 10 H 2.149218 2.746984 3.771492 2.740942 1.097368 11 H 2.152084 2.772574 3.790933 2.637513 1.098672 12 H 1.094178 2.128097 2.585458 2.890263 2.163499 13 H 1.095419 2.131784 2.588358 3.026637 2.169386 14 Br 3.059028 2.389934 2.646060 2.609678 3.626683 15 C 2.951683 2.374937 2.471968 2.419828 3.712545 16 N 4.027282 3.550149 3.560839 3.506343 4.668362 6 7 8 9 10 6 C 0.000000 7 H 1.095965 0.000000 8 H 1.097157 1.770830 0.000000 9 H 1.097145 1.770884 1.770508 0.000000 10 H 2.167526 2.514767 3.086615 2.529053 0.000000 11 H 2.165368 2.508652 2.530714 3.084698 1.762778 12 H 2.801542 3.802616 2.625315 3.175060 3.058269 13 H 2.782620 3.793194 3.134320 2.607356 2.519695 14 Br 4.813731 5.466824 5.533365 4.714712 3.082860 15 C 4.850654 5.579678 4.704092 5.507754 4.355969 16 N 5.671432 6.333290 5.366006 6.410105 5.381756 11 12 13 14 15 11 H 0.000000 12 H 2.492862 0.000000 13 H 3.065582 1.755859 0.000000 14 Br 4.229499 4.044085 2.866090 0.000000 15 C 3.292978 2.598046 3.875729 4.711107 0.000000 16 N 4.094453 3.496680 4.956127 5.869225 1.175993 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.808757 0.613429 0.633453 2 6 0 -0.357475 -0.742142 0.132400 3 1 0 -0.214099 -1.557808 0.820923 4 1 0 -0.385171 -0.987563 -0.913979 5 6 0 -0.964445 1.647194 -0.485828 6 6 0 -1.388794 3.024559 0.031172 7 1 0 -1.496216 3.741553 -0.790728 8 1 0 -2.350500 2.973229 0.556757 9 1 0 -0.648927 3.429719 0.732720 10 1 0 -0.011159 1.725523 -1.023719 11 1 0 -1.705939 1.276562 -1.206868 12 1 0 -1.761231 0.486255 1.156755 13 1 0 -0.086920 0.966732 1.377813 14 35 0 2.000568 -0.392936 -0.039286 15 6 0 -2.528525 -1.689798 -0.037354 16 7 0 -3.581676 -2.202986 -0.139676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5451458 0.7851516 0.5395783 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4596941503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.808757 0.613429 0.633453 2 C 2 1.9255 1.100 -0.357475 -0.742142 0.132400 3 H 3 1.4430 1.100 -0.214099 -1.557808 0.820923 4 H 4 1.4430 1.100 -0.385171 -0.987563 -0.913979 5 C 5 1.9255 1.100 -0.964445 1.647194 -0.485828 6 C 6 1.9255 1.100 -1.388794 3.024559 0.031172 7 H 7 1.4430 1.100 -1.496216 3.741553 -0.790728 8 H 8 1.4430 1.100 -2.350500 2.973229 0.556757 9 H 9 1.4430 1.100 -0.648927 3.429719 0.732720 10 H 10 1.4430 1.100 -0.011159 1.725523 -1.023719 11 H 11 1.4430 1.100 -1.705939 1.276562 -1.206868 12 H 12 1.4430 1.100 -1.761231 0.486255 1.156755 13 H 13 1.4430 1.100 -0.086920 0.966732 1.377813 14 Br 14 2.0945 1.100 2.000568 -0.392936 -0.039286 15 C 15 1.9255 1.100 -2.528525 -1.689798 -0.037354 16 N 16 1.8300 1.100 -3.581676 -2.202986 -0.139676 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 -0.000296 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= 6804108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1506 1505. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 7.93D-15 for 1163 1144. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48820124 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000015773 0.000022413 -0.000006555 2 6 0.000006901 -0.000017093 -0.000026933 3 1 -0.000014460 -0.000022322 0.000004884 4 1 0.000001799 -0.000003342 0.000004854 5 6 -0.000007619 -0.000004022 0.000004792 6 6 -0.000004827 -0.000003449 -0.000001465 7 1 0.000001637 -0.000000491 -0.000001102 8 1 0.000004797 -0.000000382 0.000002343 9 1 0.000004928 -0.000001092 -0.000002469 10 1 0.000006705 0.000008724 0.000005349 11 1 0.000011044 -0.000000855 -0.000008309 12 1 0.000032563 -0.000032078 0.000009537 13 1 0.000011892 0.000001651 -0.000015689 14 35 -0.000002796 -0.000011507 -0.000000288 15 6 -0.000101735 0.000180148 0.000127409 16 7 0.000064943 -0.000116304 -0.000096358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180148 RMS 0.000043767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139397 RMS 0.000024091 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01559 0.00100 0.00236 0.00623 0.00766 Eigenvalues --- 0.02251 0.03112 0.03525 0.03559 0.03802 Eigenvalues --- 0.04089 0.04835 0.05430 0.05490 0.06215 Eigenvalues --- 0.06652 0.08523 0.10304 0.11512 0.12234 Eigenvalues --- 0.14507 0.15390 0.15986 0.15997 0.16003 Eigenvalues --- 0.16127 0.20289 0.21950 0.27693 0.29301 Eigenvalues --- 0.29650 0.32072 0.32834 0.33882 0.33895 Eigenvalues --- 0.33925 0.33940 0.33966 0.34062 0.34124 Eigenvalues --- 1.17663 2.79981 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D10 D2 1 -0.51373 0.49434 -0.25461 -0.25286 -0.25106 D1 D9 D5 R10 A13 1 0.19410 0.19230 0.19055 0.17161 0.16985 RFO step: Lambda0=4.439225816D-09 Lambda=-4.54857648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207097 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86110 0.00000 0.00000 -0.00008 -0.00008 2.86102 R2 2.89424 0.00000 0.00000 0.00002 0.00002 2.89427 R3 2.06770 0.00001 0.00000 0.00001 0.00001 2.06771 R4 2.07004 -0.00000 0.00000 -0.00001 -0.00001 2.07003 R5 2.03524 0.00001 0.00000 0.00002 0.00002 2.03526 R6 2.03170 -0.00002 0.00000 -0.00002 -0.00002 2.03169 R7 4.51632 -0.00000 0.00000 -0.00028 -0.00028 4.51604 R8 4.48798 0.00000 0.00000 -0.00079 -0.00079 4.48719 R9 4.67134 -0.00000 0.00000 -0.00039 -0.00039 4.67095 R10 4.57281 -0.00000 0.00000 -0.00058 -0.00058 4.57223 R11 2.89350 -0.00001 0.00000 -0.00011 -0.00011 2.89339 R12 2.07373 0.00000 0.00000 0.00006 0.00006 2.07379 R13 2.07619 -0.00000 0.00000 -0.00002 -0.00002 2.07617 R14 2.07107 0.00000 0.00000 0.00002 0.00002 2.07109 R15 2.07333 -0.00000 0.00000 -0.00002 -0.00002 2.07331 R16 2.07330 -0.00000 0.00000 -0.00001 -0.00001 2.07329 R17 4.90960 -0.00001 0.00000 -0.00213 -0.00213 4.90747 R18 2.22230 -0.00000 0.00000 -0.00000 -0.00000 2.22230 A1 1.97444 -0.00000 0.00000 -0.00014 -0.00014 1.97430 A2 1.88986 -0.00001 0.00000 -0.00042 -0.00042 1.88944 A3 1.89361 0.00000 0.00000 0.00011 0.00011 1.89372 A4 1.91716 0.00001 0.00000 0.00024 0.00024 1.91740 A5 1.92398 -0.00000 0.00000 0.00001 0.00001 1.92399 A6 1.86097 0.00000 0.00000 0.00021 0.00021 1.86118 A7 2.10157 0.00001 0.00000 0.00009 0.00009 2.10165 A8 2.11623 -0.00000 0.00000 -0.00001 -0.00001 2.11623 A9 1.75894 0.00001 0.00000 0.00034 0.00034 1.75928 A10 1.67945 -0.00000 0.00000 -0.00058 -0.00058 1.67886 A11 2.04064 -0.00000 0.00000 -0.00016 -0.00016 2.04048 A12 1.59604 -0.00000 0.00000 0.00005 0.00005 1.59609 A13 1.55965 -0.00001 0.00000 -0.00007 -0.00007 1.55958 A14 2.84086 -0.00001 0.00000 0.00022 0.00022 2.84108 A15 1.96989 0.00000 0.00000 0.00003 0.00003 1.96993 A16 1.89451 0.00000 0.00000 0.00020 0.00020 1.89471 A17 1.89708 -0.00000 0.00000 -0.00005 -0.00005 1.89702 A18 1.91989 -0.00000 0.00000 -0.00004 -0.00004 1.91985 A19 1.91560 -0.00000 0.00000 -0.00012 -0.00012 1.91547 A20 1.86364 -0.00000 0.00000 -0.00001 -0.00001 1.86364 A21 1.94169 -0.00000 0.00000 0.00003 0.00003 1.94171 A22 1.94184 -0.00000 0.00000 -0.00008 -0.00008 1.94176 A23 1.94035 -0.00000 0.00000 -0.00006 -0.00006 1.94029 A24 1.87962 0.00000 0.00000 0.00007 0.00007 1.87969 A25 1.87972 0.00000 0.00000 0.00002 0.00002 1.87974 A26 1.87765 0.00000 0.00000 0.00004 0.00004 1.87770 A27 1.70582 0.00001 0.00000 -0.00005 -0.00005 1.70577 A28 0.88014 0.00000 0.00000 0.00017 0.00017 0.88030 A29 0.76842 -0.00000 0.00000 0.00005 0.00005 0.76846 A30 1.06921 0.00000 0.00000 -0.00006 -0.00006 1.06915 A31 2.67250 -0.00005 0.00000 -0.00080 -0.00080 2.67170 A32 1.22584 -0.00000 0.00000 0.00044 0.00044 1.22628 A33 2.66452 -0.00010 0.00000 -0.00005 -0.00005 2.66447 A34 2.30498 0.00014 0.00000 0.00033 0.00033 2.30531 A35 3.18512 0.00014 0.00000 0.00050 0.00050 3.18562 A36 3.15408 0.00000 0.00000 0.00086 0.00086 3.15494 D1 -3.13759 0.00001 0.00000 0.00171 0.00171 -3.13588 D2 -0.24047 0.00000 0.00000 0.00129 0.00129 -0.23918 D3 1.43278 0.00000 0.00000 0.00142 0.00142 1.43419 D4 -1.66015 0.00000 0.00000 0.00156 0.00156 -1.65858 D5 -1.00836 0.00001 0.00000 0.00162 0.00162 -1.00673 D6 1.88876 0.00000 0.00000 0.00121 0.00121 1.88997 D7 -2.72118 0.00000 0.00000 0.00133 0.00133 -2.71984 D8 0.46909 0.00000 0.00000 0.00148 0.00148 0.47056 D9 1.00499 0.00001 0.00000 0.00171 0.00171 1.00670 D10 -2.38108 0.00000 0.00000 0.00130 0.00130 -2.37978 D11 -0.70783 0.00000 0.00000 0.00142 0.00142 -0.70641 D12 2.48243 0.00000 0.00000 0.00157 0.00157 2.48400 D13 -3.11779 -0.00001 0.00000 -0.00267 -0.00267 -3.12046 D14 -0.98479 -0.00001 0.00000 -0.00256 -0.00256 -0.98735 D15 1.03603 -0.00001 0.00000 -0.00250 -0.00250 1.03353 D16 1.05152 -0.00000 0.00000 -0.00221 -0.00221 1.04932 D17 -3.09866 -0.00000 0.00000 -0.00210 -0.00210 -3.10076 D18 -1.07784 -0.00000 0.00000 -0.00203 -0.00203 -1.07988 D19 -0.99416 -0.00001 0.00000 -0.00262 -0.00262 -0.99678 D20 1.13884 -0.00001 0.00000 -0.00252 -0.00252 1.13632 D21 -3.12353 -0.00001 0.00000 -0.00245 -0.00245 -3.12598 D22 -0.42749 -0.00001 0.00000 -0.00147 -0.00147 -0.42896 D23 1.73648 -0.00001 0.00000 -0.00177 -0.00177 1.73471 D24 -2.46205 -0.00001 0.00000 -0.00150 -0.00150 -2.46355 D25 -0.23674 -0.00000 0.00000 -0.00081 -0.00081 -0.23755 D26 3.06691 -0.00000 0.00000 -0.00021 -0.00021 3.06670 D27 -3.13749 0.00000 0.00000 -0.00271 -0.00271 -3.14020 D28 -1.04167 0.00000 0.00000 -0.00267 -0.00267 -1.04434 D29 1.05076 0.00000 0.00000 -0.00271 -0.00271 1.04805 D30 1.02701 -0.00000 0.00000 -0.00296 -0.00296 1.02405 D31 3.12283 0.00000 0.00000 -0.00291 -0.00291 3.11992 D32 -1.06793 0.00000 0.00000 -0.00296 -0.00296 -1.07088 D33 -1.01858 0.00000 0.00000 -0.00285 -0.00285 -1.02142 D34 1.07724 0.00000 0.00000 -0.00280 -0.00280 1.07444 D35 -3.11352 0.00000 0.00000 -0.00285 -0.00285 -3.11636 D36 0.33162 0.00001 0.00000 0.00117 0.00117 0.33278 D37 0.82362 0.00001 0.00000 0.00135 0.00135 0.82497 D38 -0.00715 0.00001 0.00000 0.00148 0.00148 -0.00567 D39 -2.82246 0.00000 0.00000 0.00031 0.00030 -2.82216 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007717 0.001800 NO RMS Displacement 0.002071 0.001200 NO Predicted change in Energy=-2.252090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021641 0.005751 -0.010986 2 6 0 0.432013 -1.347846 -0.515097 3 1 0 0.585200 -2.162475 0.172559 4 1 0 0.396340 -1.594120 -1.561025 5 6 0 -0.194049 1.037297 -1.129880 6 6 0 -0.624344 2.411941 -0.610726 7 1 0 -0.741070 3.128086 -1.432109 8 1 0 -1.582672 2.354400 -0.079665 9 1 0 0.116890 2.821959 0.086533 10 1 0 0.754143 1.122231 -1.675781 11 1 0 -0.938742 0.660557 -1.844415 12 1 0 -0.968184 -0.126485 0.521751 13 1 0 0.705565 0.363889 0.725790 14 35 0 2.786650 -0.987787 -0.707740 15 6 0 -1.735880 -2.304949 -0.665235 16 7 0 -2.787250 -2.823617 -0.757750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513986 0.000000 3 H 2.259014 1.077013 0.000000 4 H 2.266477 1.075122 1.834123 0.000000 5 C 1.531580 2.541420 3.541485 2.731080 0.000000 6 C 2.551998 3.906537 4.796020 4.241861 1.531117 7 H 3.505160 4.717096 5.685418 4.858966 2.182195 8 H 2.820938 4.237356 5.016517 4.658511 2.183114 9 H 2.821300 4.224753 5.007125 4.721684 2.182055 10 H 2.149398 2.748132 3.772822 2.742216 1.097401 11 H 2.152048 2.771234 3.789471 2.635588 1.098663 12 H 1.094184 2.127752 2.584607 2.890300 2.163691 13 H 1.095413 2.131823 2.589027 3.026374 2.169400 14 Br 3.059262 2.389785 2.645977 2.609466 3.628186 15 C 2.950591 2.374520 2.471763 2.419521 3.709952 16 N 4.026359 3.549708 3.560337 3.506017 4.665815 6 7 8 9 10 6 C 0.000000 7 H 1.095974 0.000000 8 H 1.097146 1.770873 0.000000 9 H 1.097139 1.770899 1.770521 0.000000 10 H 2.167469 2.513661 3.086508 2.530004 0.000000 11 H 2.165220 2.509536 2.529445 3.084571 1.762794 12 H 2.800774 3.802813 2.625660 3.171770 3.058570 13 H 2.783784 3.793425 3.137981 2.607163 2.518926 14 Br 4.816892 5.468997 5.536756 4.719392 3.085508 15 C 4.846394 5.576344 4.698500 5.503008 4.355109 16 N 5.666643 6.329643 5.359353 6.404637 5.380888 11 12 13 14 15 11 H 0.000000 12 H 2.493801 0.000000 13 H 3.065569 1.755999 0.000000 14 Br 4.229375 4.043794 2.865825 0.000000 15 C 3.289395 2.596921 3.875345 4.710626 0.000000 16 N 4.091123 3.495803 4.955889 5.868656 1.175990 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.809133 0.612016 0.633794 2 6 0 -0.355176 -0.742497 0.132428 3 1 0 -0.210444 -1.558191 0.820653 4 1 0 -0.382466 -0.987740 -0.913995 5 6 0 -0.968671 1.645065 -0.485623 6 6 0 -1.399338 3.020543 0.031008 7 1 0 -1.506740 3.737761 -0.790711 8 1 0 -2.362430 2.965425 0.553641 9 1 0 -0.662983 3.427707 0.735075 10 1 0 -0.015503 1.727619 -1.023159 11 1 0 -1.708235 1.271204 -1.206965 12 1 0 -1.760680 0.482168 1.158138 13 1 0 -0.087306 0.967308 1.377208 14 35 0 2.002125 -0.389376 -0.039352 15 6 0 -2.524547 -1.692922 -0.037475 16 7 0 -3.576627 -2.208333 -0.139624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5463172 0.7847969 0.5395572 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4534817416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.809133 0.612016 0.633794 2 C 2 1.9255 1.100 -0.355176 -0.742497 0.132428 3 H 3 1.4430 1.100 -0.210444 -1.558191 0.820653 4 H 4 1.4430 1.100 -0.382466 -0.987740 -0.913995 5 C 5 1.9255 1.100 -0.968671 1.645065 -0.485623 6 C 6 1.9255 1.100 -1.399338 3.020543 0.031008 7 H 7 1.4430 1.100 -1.506740 3.737761 -0.790711 8 H 8 1.4430 1.100 -2.362430 2.965425 0.553641 9 H 9 1.4430 1.100 -0.662983 3.427707 0.735075 10 H 10 1.4430 1.100 -0.015503 1.727619 -1.023159 11 H 11 1.4430 1.100 -1.708235 1.271204 -1.206965 12 H 12 1.4430 1.100 -1.760680 0.482168 1.158138 13 H 13 1.4430 1.100 -0.087306 0.967308 1.377208 14 Br 14 2.0945 1.100 2.002125 -0.389376 -0.039352 15 C 15 1.9255 1.100 -2.524547 -1.692922 -0.037475 16 N 16 1.8300 1.100 -3.576627 -2.208333 -0.139624 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000009 -0.000006 -0.001093 Ang= -0.13 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= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1497 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 5.31D-15 for 1154 1145. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48820094 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000014296 0.000020434 -0.000019953 2 6 -0.000004571 -0.000072567 -0.000048366 3 1 -0.000010357 -0.000010513 0.000011483 4 1 0.000009643 0.000002284 -0.000000528 5 6 -0.000009290 -0.000010401 -0.000002462 6 6 -0.000001776 0.000012967 0.000009563 7 1 -0.000007031 -0.000005738 0.000004303 8 1 0.000007178 0.000007250 0.000013332 9 1 0.000008174 0.000015712 -0.000003505 10 1 0.000001922 -0.000019712 0.000025835 11 1 0.000010974 -0.000005813 -0.000014879 12 1 0.000042000 0.000017503 0.000008964 13 1 0.000000574 0.000007121 -0.000006299 14 35 0.000012270 0.000001409 -0.000001994 15 6 -0.000107429 0.000149074 0.000121702 16 7 0.000062015 -0.000109012 -0.000097198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149074 RMS 0.000042781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135864 RMS 0.000024146 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01541 0.00107 0.00289 0.00579 0.00701 Eigenvalues --- 0.02209 0.03108 0.03521 0.03556 0.03798 Eigenvalues --- 0.04083 0.04829 0.05430 0.05490 0.06218 Eigenvalues --- 0.06654 0.08523 0.09662 0.11509 0.12234 Eigenvalues --- 0.14506 0.15389 0.15981 0.15992 0.16000 Eigenvalues --- 0.16115 0.20220 0.21949 0.27685 0.29301 Eigenvalues --- 0.29661 0.32071 0.32831 0.33882 0.33895 Eigenvalues --- 0.33925 0.33940 0.33966 0.34061 0.34123 Eigenvalues --- 1.17662 2.79285 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D10 D2 1 -0.51045 0.49387 -0.25405 -0.25301 -0.25074 D1 D9 D5 R10 A13 1 0.19148 0.18921 0.18817 0.16942 0.16869 RFO step: Lambda0=3.596868804D-09 Lambda=-1.62725851D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066555 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86102 0.00003 0.00000 0.00005 0.00005 2.86106 R2 2.89427 -0.00003 0.00000 -0.00008 -0.00008 2.89419 R3 2.06771 -0.00001 0.00000 -0.00004 -0.00004 2.06766 R4 2.07003 -0.00000 0.00000 0.00000 0.00000 2.07003 R5 2.03526 0.00000 0.00000 -0.00001 -0.00001 2.03525 R6 2.03169 -0.00002 0.00000 0.00001 0.00001 2.03169 R7 4.51604 0.00001 0.00000 0.00003 0.00003 4.51607 R8 4.48719 -0.00000 0.00000 0.00025 0.00025 4.48744 R9 4.67095 0.00000 0.00000 -0.00022 -0.00022 4.67074 R10 4.57223 0.00000 0.00000 0.00018 0.00018 4.57241 R11 2.89339 0.00003 0.00000 0.00011 0.00011 2.89351 R12 2.07379 -0.00001 0.00000 -0.00004 -0.00004 2.07374 R13 2.07617 0.00001 0.00000 0.00002 0.00002 2.07619 R14 2.07109 -0.00001 0.00000 -0.00002 -0.00002 2.07107 R15 2.07331 0.00000 0.00000 0.00001 0.00001 2.07331 R16 2.07329 0.00001 0.00000 0.00002 0.00002 2.07331 R17 4.90747 0.00002 0.00000 0.00030 0.00030 4.90777 R18 2.22230 -0.00000 0.00000 0.00000 0.00000 2.22230 A1 1.97430 0.00000 0.00000 0.00011 0.00011 1.97441 A2 1.88944 0.00000 0.00000 -0.00002 -0.00002 1.88942 A3 1.89372 0.00000 0.00000 0.00004 0.00004 1.89376 A4 1.91740 -0.00000 0.00000 -0.00016 -0.00016 1.91724 A5 1.92399 -0.00000 0.00000 0.00002 0.00002 1.92401 A6 1.86118 -0.00000 0.00000 -0.00000 -0.00000 1.86118 A7 2.10165 -0.00001 0.00000 -0.00002 -0.00002 2.10163 A8 2.11623 0.00000 0.00000 0.00002 0.00002 2.11624 A9 1.75928 -0.00000 0.00000 -0.00001 -0.00001 1.75928 A10 1.67886 -0.00000 0.00000 0.00024 0.00024 1.67911 A11 2.04048 0.00001 0.00000 -0.00000 -0.00000 2.04048 A12 1.59609 0.00000 0.00000 -0.00006 -0.00006 1.59602 A13 1.55958 -0.00000 0.00000 0.00007 0.00007 1.55965 A14 2.84108 0.00001 0.00000 -0.00020 -0.00020 2.84088 A15 1.96993 0.00001 0.00000 -0.00000 -0.00000 1.96993 A16 1.89471 -0.00002 0.00000 -0.00016 -0.00016 1.89454 A17 1.89702 -0.00001 0.00000 -0.00001 -0.00001 1.89702 A18 1.91985 0.00001 0.00000 0.00009 0.00009 1.91993 A19 1.91547 0.00001 0.00000 0.00011 0.00011 1.91558 A20 1.86364 0.00000 0.00000 -0.00003 -0.00003 1.86361 A21 1.94171 -0.00000 0.00000 -0.00003 -0.00003 1.94168 A22 1.94176 0.00001 0.00000 0.00005 0.00005 1.94181 A23 1.94029 0.00001 0.00000 0.00008 0.00008 1.94037 A24 1.87969 -0.00000 0.00000 -0.00003 -0.00003 1.87966 A25 1.87974 -0.00001 0.00000 -0.00004 -0.00004 1.87970 A26 1.87770 -0.00001 0.00000 -0.00004 -0.00004 1.87766 A27 1.70577 -0.00000 0.00000 0.00030 0.00030 1.70608 A28 0.88030 0.00000 0.00000 -0.00006 -0.00006 0.88024 A29 0.76846 -0.00000 0.00000 0.00001 0.00001 0.76847 A30 1.06915 0.00000 0.00000 0.00008 0.00008 1.06923 A31 2.67170 -0.00005 0.00000 -0.00085 -0.00085 2.67085 A32 1.22628 -0.00000 0.00000 -0.00018 -0.00018 1.22610 A33 2.66447 -0.00010 0.00000 0.00010 0.00010 2.66457 A34 2.30531 0.00013 0.00000 0.00057 0.00057 2.30588 A35 3.18562 0.00014 0.00000 0.00051 0.00051 3.18613 A36 3.15494 0.00000 0.00000 0.00094 0.00094 3.15588 D1 -3.13588 0.00000 0.00000 -0.00060 -0.00060 -3.13648 D2 -0.23918 0.00001 0.00000 -0.00060 -0.00060 -0.23978 D3 1.43419 0.00000 0.00000 -0.00051 -0.00051 1.43368 D4 -1.65858 0.00000 0.00000 -0.00072 -0.00072 -1.65930 D5 -1.00673 0.00000 0.00000 -0.00073 -0.00073 -1.00747 D6 1.88997 0.00001 0.00000 -0.00074 -0.00074 1.88923 D7 -2.71984 0.00000 0.00000 -0.00065 -0.00065 -2.72050 D8 0.47056 0.00000 0.00000 -0.00086 -0.00086 0.46971 D9 1.00670 0.00000 0.00000 -0.00072 -0.00072 1.00598 D10 -2.37978 0.00001 0.00000 -0.00073 -0.00073 -2.38051 D11 -0.70641 0.00000 0.00000 -0.00064 -0.00064 -0.70705 D12 2.48400 0.00000 0.00000 -0.00085 -0.00085 2.48315 D13 -3.12046 0.00000 0.00000 -0.00052 -0.00052 -3.12098 D14 -0.98735 0.00000 0.00000 -0.00053 -0.00053 -0.98788 D15 1.03353 -0.00001 0.00000 -0.00065 -0.00065 1.03288 D16 1.04932 -0.00000 0.00000 -0.00046 -0.00046 1.04886 D17 -3.10076 0.00000 0.00000 -0.00047 -0.00047 -3.10123 D18 -1.07988 -0.00001 0.00000 -0.00059 -0.00059 -1.08047 D19 -0.99678 0.00000 0.00000 -0.00037 -0.00037 -0.99716 D20 1.13632 0.00001 0.00000 -0.00038 -0.00038 1.13594 D21 -3.12598 -0.00000 0.00000 -0.00050 -0.00050 -3.12648 D22 -0.42896 -0.00000 0.00000 0.00077 0.00077 -0.42819 D23 1.73471 0.00000 0.00000 0.00079 0.00079 1.73551 D24 -2.46355 -0.00000 0.00000 0.00073 0.00073 -2.46283 D25 -0.23755 0.00000 0.00000 0.00042 0.00042 -0.23713 D26 3.06670 0.00000 0.00000 -0.00038 -0.00038 3.06631 D27 -3.14020 0.00000 0.00000 -0.00004 -0.00004 -3.14024 D28 -1.04434 0.00000 0.00000 -0.00007 -0.00007 -1.04441 D29 1.04805 0.00001 0.00000 -0.00002 -0.00002 1.04802 D30 1.02405 0.00001 0.00000 0.00010 0.00010 1.02416 D31 3.11992 0.00001 0.00000 0.00008 0.00008 3.12000 D32 -1.07088 0.00002 0.00000 0.00012 0.00012 -1.07076 D33 -1.02142 0.00001 0.00000 0.00002 0.00002 -1.02140 D34 1.07444 0.00000 0.00000 -0.00000 -0.00000 1.07444 D35 -3.11636 0.00001 0.00000 0.00004 0.00004 -3.11632 D36 0.33278 0.00000 0.00000 -0.00057 -0.00057 0.33221 D37 0.82497 0.00000 0.00000 -0.00065 -0.00065 0.82432 D38 -0.00567 0.00001 0.00000 -0.00073 -0.00073 -0.00640 D39 -2.82216 0.00000 0.00000 -0.00151 -0.00151 -2.82367 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002945 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-7.956427D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021706 0.005856 -0.011212 2 6 0 0.431718 -1.347840 -0.515337 3 1 0 0.585009 -2.162410 0.172358 4 1 0 0.395763 -1.594216 -1.561235 5 6 0 -0.193557 1.037647 -1.129909 6 6 0 -0.624333 2.412160 -0.610633 7 1 0 -0.740595 3.128488 -1.431911 8 1 0 -1.583007 2.354443 -0.080209 9 1 0 0.116381 2.822148 0.087213 10 1 0 0.755007 1.122711 -1.675096 11 1 0 -0.937689 0.660941 -1.845062 12 1 0 -0.968485 -0.126161 0.521110 13 1 0 0.705302 0.363700 0.725906 14 35 0 2.786372 -0.988033 -0.708422 15 6 0 -1.736155 -2.305425 -0.664772 16 7 0 -2.787055 -2.825175 -0.756562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514010 0.000000 3 H 2.259021 1.077009 0.000000 4 H 2.266513 1.075126 1.834122 0.000000 5 C 1.531538 2.541498 3.541529 2.731308 0.000000 6 C 2.552012 3.906651 4.796069 4.242086 1.531177 7 H 3.505142 4.717195 5.685465 4.859214 2.182217 8 H 2.821043 4.237375 5.016577 4.658419 2.183207 9 H 2.821393 4.225080 5.007263 4.722256 2.182176 10 H 2.149223 2.748304 3.772798 2.742939 1.097378 11 H 2.152015 2.771037 3.789447 2.635220 1.098674 12 H 1.094160 2.127743 2.584818 2.890073 2.163522 13 H 1.095415 2.131877 2.588845 3.026593 2.169378 14 Br 3.059284 2.389799 2.645928 2.609553 3.627810 15 C 2.951017 2.374653 2.471648 2.419616 3.711078 16 N 4.027088 3.549818 3.559911 3.506150 4.667656 6 7 8 9 10 6 C 0.000000 7 H 1.095965 0.000000 8 H 1.097149 1.770847 0.000000 9 H 1.097149 1.770872 1.770508 0.000000 10 H 2.167565 2.513783 3.086606 2.530151 0.000000 11 H 2.165359 2.509647 2.529642 3.084731 1.762765 12 H 2.800421 3.802495 2.625380 3.171392 3.058338 13 H 2.783964 3.793526 3.138349 2.607436 2.518607 14 Br 4.817031 5.468883 5.536991 4.720102 3.084825 15 C 4.847133 5.577370 4.698887 5.503579 4.356462 16 N 5.668187 6.331682 5.360562 6.405791 5.382909 11 12 13 14 15 11 H 0.000000 12 H 2.493842 0.000000 13 H 3.065558 1.755981 0.000000 14 Br 4.228440 4.043950 2.866240 0.000000 15 C 3.290891 2.597080 3.875426 4.710699 0.000000 16 N 4.093652 3.496329 4.956127 5.868603 1.175991 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.809105 0.612513 0.633560 2 6 0 -0.355602 -0.742195 0.132234 3 1 0 -0.211193 -1.557909 0.820495 4 1 0 -0.382935 -0.987472 -0.914184 5 6 0 -0.967474 1.645912 -0.485644 6 6 0 -1.398399 3.021349 0.031056 7 1 0 -1.504899 3.738824 -0.790544 8 1 0 -2.362000 2.966291 0.552762 9 1 0 -0.662664 3.428242 0.735945 10 1 0 -0.013759 1.728363 -1.022177 11 1 0 -1.706362 1.272327 -1.207838 12 1 0 -1.761074 0.483116 1.157199 13 1 0 -0.087602 0.967272 1.377545 14 35 0 2.001866 -0.389961 -0.039273 15 6 0 -2.525173 -1.692498 -0.037658 16 7 0 -3.576903 -2.208699 -0.139418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5456088 0.7849061 0.5395155 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4446078241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.809105 0.612513 0.633560 2 C 2 1.9255 1.100 -0.355602 -0.742195 0.132234 3 H 3 1.4430 1.100 -0.211193 -1.557909 0.820495 4 H 4 1.4430 1.100 -0.382935 -0.987472 -0.914184 5 C 5 1.9255 1.100 -0.967474 1.645912 -0.485644 6 C 6 1.9255 1.100 -1.398399 3.021349 0.031056 7 H 7 1.4430 1.100 -1.504899 3.738824 -0.790544 8 H 8 1.4430 1.100 -2.362000 2.966291 0.552762 9 H 9 1.4430 1.100 -0.662664 3.428242 0.735945 10 H 10 1.4430 1.100 -0.013759 1.728363 -1.022177 11 H 11 1.4430 1.100 -1.706362 1.272327 -1.207838 12 H 12 1.4430 1.100 -1.761074 0.483116 1.157199 13 H 13 1.4430 1.100 -0.087602 0.967272 1.377545 14 Br 14 2.0945 1.100 2.001866 -0.389961 -0.039273 15 C 15 1.9255 1.100 -2.525173 -1.692498 -0.037658 16 N 16 1.8300 1.100 -3.576903 -2.208699 -0.139418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000028 0.000126 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= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1493 1337. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 4.99D-15 for 1180 1145. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48820113 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000025062 0.000001355 -0.000008107 2 6 0.000013237 -0.000049559 -0.000043629 3 1 -0.000012250 -0.000011407 0.000012718 4 1 0.000007931 0.000004500 0.000000515 5 6 -0.000000884 0.000002312 -0.000001381 6 6 0.000003640 -0.000004453 -0.000002533 7 1 -0.000007356 -0.000002571 -0.000001275 8 1 0.000008963 -0.000000678 0.000010854 9 1 0.000009479 0.000003293 -0.000008871 10 1 0.000007003 -0.000001866 0.000007493 11 1 0.000006970 0.000009912 -0.000007883 12 1 0.000031582 0.000002364 0.000024938 13 1 0.000003037 0.000002727 -0.000008010 14 35 0.000002157 0.000002405 0.000000152 15 6 -0.000108415 0.000147138 0.000123438 16 7 0.000059967 -0.000105471 -0.000098419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147138 RMS 0.000041161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133153 RMS 0.000022865 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01509 0.00115 0.00271 0.00542 0.00689 Eigenvalues --- 0.02192 0.03102 0.03515 0.03559 0.03784 Eigenvalues --- 0.04077 0.04824 0.05430 0.05489 0.06210 Eigenvalues --- 0.06656 0.08400 0.09078 0.11505 0.12234 Eigenvalues --- 0.14505 0.15386 0.15975 0.15993 0.16002 Eigenvalues --- 0.16107 0.20178 0.21949 0.27674 0.29307 Eigenvalues --- 0.29676 0.32070 0.32831 0.33882 0.33895 Eigenvalues --- 0.33925 0.33940 0.33967 0.34060 0.34123 Eigenvalues --- 1.17662 2.78671 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D10 D2 1 -0.50677 0.49510 -0.25093 -0.24811 -0.24503 D1 D9 D5 R10 R9 1 0.19800 0.19491 0.19209 0.17030 0.16963 RFO step: Lambda0=1.716202043D-09 Lambda=-4.77190787D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255285 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86106 0.00001 0.00000 -0.00014 -0.00014 2.86093 R2 2.89419 0.00001 0.00000 0.00010 0.00010 2.89429 R3 2.06766 0.00001 0.00000 0.00001 0.00001 2.06767 R4 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 R5 2.03525 0.00000 0.00000 -0.00003 -0.00002 2.03523 R6 2.03169 -0.00002 0.00000 0.00000 -0.00000 2.03169 R7 4.51607 0.00000 0.00000 0.00107 0.00107 4.51713 R8 4.48744 0.00000 0.00000 -0.00023 -0.00023 4.48721 R9 4.67074 0.00000 0.00000 -0.00142 -0.00142 4.66932 R10 4.57241 0.00000 0.00000 0.00046 0.00046 4.57287 R11 2.89351 -0.00001 0.00000 -0.00013 -0.00013 2.89338 R12 2.07374 0.00000 0.00000 -0.00001 -0.00001 2.07373 R13 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 R14 2.07107 0.00000 0.00000 0.00000 0.00000 2.07108 R15 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 R16 2.07331 -0.00000 0.00000 -0.00001 -0.00001 2.07330 R17 4.90777 0.00001 0.00000 0.00114 0.00114 4.90891 R18 2.22230 -0.00000 0.00000 -0.00001 -0.00001 2.22229 A1 1.97441 -0.00001 0.00000 0.00016 0.00016 1.97457 A2 1.88942 0.00000 0.00000 -0.00007 -0.00007 1.88935 A3 1.89376 -0.00000 0.00000 -0.00017 -0.00017 1.89360 A4 1.91724 0.00001 0.00000 -0.00004 -0.00004 1.91720 A5 1.92401 0.00000 0.00000 0.00009 0.00009 1.92410 A6 1.86118 -0.00000 0.00000 0.00002 0.00002 1.86120 A7 2.10163 -0.00001 0.00000 -0.00003 -0.00003 2.10161 A8 2.11624 -0.00000 0.00000 0.00009 0.00009 2.11634 A9 1.75928 -0.00001 0.00000 -0.00032 -0.00032 1.75895 A10 1.67911 -0.00000 0.00000 0.00120 0.00120 1.68031 A11 2.04048 0.00001 0.00000 0.00016 0.00016 2.04064 A12 1.59602 0.00001 0.00000 -0.00053 -0.00053 1.59549 A13 1.55965 0.00000 0.00000 -0.00006 -0.00006 1.55959 A14 2.84088 0.00001 0.00000 -0.00073 -0.00073 2.84015 A15 1.96993 0.00000 0.00000 -0.00012 -0.00012 1.96981 A16 1.89454 0.00000 0.00000 0.00018 0.00018 1.89472 A17 1.89702 0.00000 0.00000 0.00013 0.00013 1.89714 A18 1.91993 -0.00000 0.00000 0.00003 0.00003 1.91996 A19 1.91558 -0.00000 0.00000 -0.00015 -0.00015 1.91543 A20 1.86361 -0.00000 0.00000 -0.00007 -0.00007 1.86354 A21 1.94168 -0.00000 0.00000 -0.00002 -0.00002 1.94166 A22 1.94181 0.00000 0.00000 -0.00001 -0.00001 1.94181 A23 1.94037 -0.00000 0.00000 -0.00007 -0.00007 1.94031 A24 1.87966 0.00000 0.00000 0.00005 0.00005 1.87970 A25 1.87970 0.00000 0.00000 0.00002 0.00002 1.87972 A26 1.87766 0.00000 0.00000 0.00003 0.00003 1.87769 A27 1.70608 -0.00001 0.00000 0.00078 0.00078 1.70686 A28 0.88024 0.00000 0.00000 -0.00017 -0.00017 0.88007 A29 0.76847 -0.00000 0.00000 0.00013 0.00013 0.76860 A30 1.06923 0.00000 0.00000 0.00039 0.00039 1.06962 A31 2.67085 -0.00005 0.00000 -0.00358 -0.00358 2.66727 A32 1.22610 -0.00000 0.00000 -0.00058 -0.00058 1.22552 A33 2.66457 -0.00010 0.00000 0.00037 0.00036 2.66493 A34 2.30588 0.00013 0.00000 0.00227 0.00226 2.30815 A35 3.18613 0.00013 0.00000 0.00210 0.00209 3.18822 A36 3.15588 -0.00000 0.00000 0.00388 0.00389 3.15977 D1 -3.13648 0.00000 0.00000 -0.00309 -0.00309 -3.13957 D2 -0.23978 0.00000 0.00000 -0.00199 -0.00199 -0.24177 D3 1.43368 -0.00000 0.00000 -0.00225 -0.00225 1.43143 D4 -1.65930 -0.00000 0.00000 -0.00311 -0.00311 -1.66242 D5 -1.00747 0.00001 0.00000 -0.00309 -0.00309 -1.01056 D6 1.88923 0.00001 0.00000 -0.00199 -0.00199 1.88723 D7 -2.72050 0.00000 0.00000 -0.00225 -0.00225 -2.72274 D8 0.46971 0.00000 0.00000 -0.00311 -0.00311 0.46659 D9 1.00598 0.00000 0.00000 -0.00319 -0.00319 1.00279 D10 -2.38051 0.00001 0.00000 -0.00210 -0.00210 -2.38261 D11 -0.70705 0.00000 0.00000 -0.00235 -0.00235 -0.70940 D12 2.48315 0.00000 0.00000 -0.00322 -0.00322 2.47994 D13 -3.12098 0.00000 0.00000 -0.00180 -0.00180 -3.12279 D14 -0.98788 0.00000 0.00000 -0.00171 -0.00171 -0.98959 D15 1.03288 0.00000 0.00000 -0.00163 -0.00163 1.03125 D16 1.04886 -0.00000 0.00000 -0.00179 -0.00179 1.04707 D17 -3.10123 -0.00000 0.00000 -0.00170 -0.00170 -3.10293 D18 -1.08047 0.00000 0.00000 -0.00161 -0.00161 -1.08208 D19 -0.99716 -0.00000 0.00000 -0.00184 -0.00184 -0.99900 D20 1.13594 -0.00000 0.00000 -0.00175 -0.00175 1.13419 D21 -3.12648 -0.00000 0.00000 -0.00167 -0.00167 -3.12815 D22 -0.42819 -0.00000 0.00000 0.00294 0.00294 -0.42525 D23 1.73551 -0.00001 0.00000 0.00307 0.00307 1.73857 D24 -2.46283 -0.00000 0.00000 0.00316 0.00316 -2.45966 D25 -0.23713 -0.00000 0.00000 0.00150 0.00150 -0.23563 D26 3.06631 0.00000 0.00000 -0.00178 -0.00178 3.06454 D27 -3.14024 0.00001 0.00000 0.00020 0.00020 -3.14005 D28 -1.04441 0.00001 0.00000 0.00024 0.00024 -1.04417 D29 1.04802 0.00001 0.00000 0.00023 0.00023 1.04825 D30 1.02416 0.00001 0.00000 0.00002 0.00002 1.02418 D31 3.12000 0.00001 0.00000 0.00007 0.00007 3.12006 D32 -1.07076 0.00001 0.00000 0.00005 0.00005 -1.07071 D33 -1.02140 0.00001 0.00000 0.00018 0.00018 -1.02122 D34 1.07444 0.00001 0.00000 0.00022 0.00022 1.07466 D35 -3.11632 0.00001 0.00000 0.00020 0.00020 -3.11611 D36 0.33221 0.00000 0.00000 -0.00217 -0.00217 0.33004 D37 0.82432 0.00000 0.00000 -0.00238 -0.00238 0.82194 D38 -0.00640 0.00001 0.00000 -0.00277 -0.00277 -0.00917 D39 -2.82367 0.00000 0.00000 -0.00605 -0.00605 -2.82972 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.012452 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-2.377360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022443 0.006176 -0.011890 2 6 0 0.430003 -1.347702 -0.516184 3 1 0 0.584145 -2.162035 0.171581 4 1 0 0.393463 -1.594164 -1.562041 5 6 0 -0.191665 1.039028 -1.130083 6 6 0 -0.623903 2.412870 -0.610450 7 1 0 -0.738448 3.129974 -1.431294 8 1 0 -1.583748 2.354406 -0.082232 9 1 0 0.115182 2.822279 0.089452 10 1 0 0.758126 1.124800 -1.673008 11 1 0 -0.934081 0.663085 -1.847416 12 1 0 -0.970079 -0.125097 0.519097 13 1 0 0.704065 0.362523 0.726444 14 35 0 2.785150 -0.988157 -0.710737 15 6 0 -1.736982 -2.307390 -0.663025 16 7 0 -2.785818 -2.831764 -0.751988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513937 0.000000 3 H 2.258927 1.076996 0.000000 4 H 2.266503 1.075126 1.834199 0.000000 5 C 1.531592 2.541618 3.541612 2.731787 0.000000 6 C 2.551902 3.906598 4.795906 4.242274 1.531108 7 H 3.505066 4.717233 5.685404 4.859609 2.182145 8 H 2.820781 4.236639 5.016216 4.657295 2.183142 9 H 2.821284 4.225476 5.007000 4.723329 2.182065 10 H 2.149399 2.749394 3.773070 2.745552 1.097372 11 H 2.152154 2.770589 3.789810 2.634195 1.098672 12 H 1.094164 2.127628 2.585633 2.889384 2.163541 13 H 1.095415 2.131690 2.587594 3.026923 2.169490 14 Br 3.059356 2.390364 2.645921 2.610006 3.625845 15 C 2.952323 2.374529 2.470896 2.419858 3.715462 16 N 4.029627 3.549585 3.557832 3.506518 4.675000 6 7 8 9 10 6 C 0.000000 7 H 1.095967 0.000000 8 H 1.097148 1.770877 0.000000 9 H 1.097144 1.770884 1.770521 0.000000 10 H 2.167524 2.513739 3.086563 2.530035 0.000000 11 H 2.165190 2.509377 2.529527 3.084563 1.762715 12 H 2.799463 3.801732 2.624142 3.170080 3.058473 13 H 2.784728 3.794136 3.139370 2.608245 2.518205 14 Br 4.816501 5.467536 5.536697 4.721064 3.082106 15 C 4.850007 5.581419 4.700334 5.505473 4.361829 16 N 5.674514 6.339993 5.365623 6.410307 5.390939 11 12 13 14 15 11 H 0.000000 12 H 2.494576 0.000000 13 H 3.065716 1.755997 0.000000 14 Br 4.225082 4.044640 2.867183 0.000000 15 C 3.297142 2.597683 3.875277 4.710874 0.000000 16 N 4.104006 3.498373 4.956664 5.868243 1.175985 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.808995 0.614520 0.632817 2 6 0 -0.358225 -0.740983 0.131395 3 1 0 -0.215077 -1.556910 0.819649 4 1 0 -0.385443 -0.985990 -0.915088 5 6 0 -0.961796 1.649560 -0.485717 6 6 0 -1.392415 3.024907 0.031273 7 1 0 -1.495110 3.743570 -0.789777 8 1 0 -2.357817 2.970586 0.549716 9 1 0 -0.658398 3.429776 0.739104 10 1 0 -0.006164 1.731255 -1.018933 11 1 0 -1.698802 1.278194 -1.210969 12 1 0 -1.762579 0.487327 1.154062 13 1 0 -0.088206 0.966343 1.378885 14 35 0 2.000522 -0.392947 -0.038959 15 6 0 -2.528364 -1.689678 -0.038489 16 7 0 -3.578845 -2.208710 -0.138679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5430036 0.7854352 0.5394254 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4236080171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.808995 0.614520 0.632817 2 C 2 1.9255 1.100 -0.358225 -0.740983 0.131395 3 H 3 1.4430 1.100 -0.215077 -1.556910 0.819649 4 H 4 1.4430 1.100 -0.385443 -0.985990 -0.915088 5 C 5 1.9255 1.100 -0.961796 1.649560 -0.485717 6 C 6 1.9255 1.100 -1.392415 3.024907 0.031273 7 H 7 1.4430 1.100 -1.495110 3.743570 -0.789777 8 H 8 1.4430 1.100 -2.357817 2.970586 0.549716 9 H 9 1.4430 1.100 -0.658398 3.429776 0.739104 10 H 10 1.4430 1.100 -0.006164 1.731255 -1.018933 11 H 11 1.4430 1.100 -1.698802 1.278194 -1.210969 12 H 12 1.4430 1.100 -1.762579 0.487327 1.154062 13 H 13 1.4430 1.100 -0.088206 0.966343 1.378885 14 Br 14 2.0945 1.100 2.000522 -0.392947 -0.038959 15 C 15 1.9255 1.100 -2.528364 -1.689678 -0.038489 16 N 16 1.8300 1.100 -3.578845 -2.208710 -0.138679 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000027 0.000111 0.000729 Ang= -0.08 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= 6831243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1128 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-14 for 1155 1146. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48820172 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000026976 0.000005033 -0.000037612 2 6 0.000017026 -0.000071956 -0.000036772 3 1 -0.000009151 -0.000016586 0.000007165 4 1 0.000012792 0.000001030 -0.000003461 5 6 -0.000008924 -0.000020068 0.000000946 6 6 0.000007373 0.000023878 0.000007328 7 1 -0.000007106 0.000000240 0.000003271 8 1 0.000008623 0.000004302 0.000010065 9 1 0.000006626 0.000012993 -0.000003887 10 1 -0.000001810 -0.000023489 0.000014003 11 1 0.000000155 -0.000000616 -0.000006868 12 1 0.000028366 0.000002546 0.000020246 13 1 -0.000003628 0.000017414 -0.000006367 14 35 0.000003664 0.000001486 0.000003592 15 6 -0.000079945 0.000154192 0.000131794 16 7 0.000052916 -0.000090400 -0.000103444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154192 RMS 0.000041541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125757 RMS 0.000022729 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01489 0.00121 0.00273 0.00531 0.00694 Eigenvalues --- 0.02198 0.03102 0.03513 0.03557 0.03776 Eigenvalues --- 0.04066 0.04820 0.05430 0.05489 0.06203 Eigenvalues --- 0.06656 0.08228 0.08813 0.11507 0.12235 Eigenvalues --- 0.14501 0.15385 0.15970 0.15991 0.16001 Eigenvalues --- 0.16105 0.20138 0.21948 0.27673 0.29308 Eigenvalues --- 0.29698 0.32071 0.32832 0.33882 0.33895 Eigenvalues --- 0.33925 0.33940 0.33968 0.34061 0.34123 Eigenvalues --- 1.17662 2.78198 Eigenvectors required to have negative eigenvalues: R7 R8 D6 D10 D2 1 -0.50433 0.49626 -0.24056 -0.23788 -0.23645 D1 D9 D5 R9 R10 1 0.20656 0.20514 0.20245 0.17354 0.17202 RFO step: Lambda0=1.533084564D-09 Lambda=-1.32690564D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046288 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86093 0.00003 0.00000 0.00006 0.00006 2.86099 R2 2.89429 -0.00002 0.00000 -0.00007 -0.00007 2.89422 R3 2.06767 0.00000 0.00000 -0.00003 -0.00003 2.06764 R4 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 R5 2.03523 0.00000 0.00000 0.00001 0.00001 2.03524 R6 2.03169 -0.00002 0.00000 -0.00000 -0.00000 2.03169 R7 4.51713 0.00001 0.00000 -0.00015 -0.00015 4.51699 R8 4.48721 -0.00001 0.00000 0.00000 0.00000 4.48721 R9 4.66932 0.00001 0.00000 0.00015 0.00015 4.66946 R10 4.57287 0.00000 0.00000 -0.00017 -0.00017 4.57270 R11 2.89338 0.00004 0.00000 0.00012 0.00012 2.89350 R12 2.07373 -0.00001 0.00000 -0.00002 -0.00002 2.07371 R13 2.07619 0.00001 0.00000 0.00001 0.00001 2.07620 R14 2.07108 -0.00000 0.00000 -0.00000 -0.00000 2.07107 R15 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 R16 2.07330 0.00000 0.00000 0.00001 0.00001 2.07331 R17 4.90891 -0.00000 0.00000 0.00012 0.00012 4.90903 R18 2.22229 -0.00000 0.00000 0.00000 0.00000 2.22229 A1 1.97457 0.00000 0.00000 0.00003 0.00003 1.97460 A2 1.88935 0.00001 0.00000 0.00003 0.00003 1.88938 A3 1.89360 -0.00000 0.00000 0.00006 0.00006 1.89365 A4 1.91720 -0.00001 0.00000 -0.00010 -0.00010 1.91710 A5 1.92410 -0.00000 0.00000 -0.00002 -0.00002 1.92407 A6 1.86120 -0.00000 0.00000 0.00001 0.00001 1.86121 A7 2.10161 0.00000 0.00000 0.00001 0.00001 2.10161 A8 2.11634 -0.00000 0.00000 -0.00001 -0.00001 2.11632 A9 1.75895 -0.00000 0.00000 0.00008 0.00008 1.75903 A10 1.68031 -0.00001 0.00000 -0.00015 -0.00015 1.68016 A11 2.04064 0.00000 0.00000 -0.00004 -0.00004 2.04060 A12 1.59549 0.00000 0.00000 0.00009 0.00009 1.59558 A13 1.55959 0.00000 0.00000 -0.00001 -0.00001 1.55958 A14 2.84015 0.00002 0.00000 0.00005 0.00005 2.84019 A15 1.96981 0.00001 0.00000 0.00005 0.00005 1.96986 A16 1.89472 -0.00001 0.00000 -0.00015 -0.00015 1.89457 A17 1.89714 -0.00001 0.00000 -0.00005 -0.00005 1.89709 A18 1.91996 0.00000 0.00000 0.00004 0.00004 1.92000 A19 1.91543 0.00000 0.00000 0.00011 0.00011 1.91555 A20 1.86354 0.00000 0.00000 -0.00001 -0.00001 1.86353 A21 1.94166 0.00000 0.00000 0.00002 0.00002 1.94168 A22 1.94181 0.00000 0.00000 0.00001 0.00001 1.94181 A23 1.94031 0.00001 0.00000 0.00007 0.00007 1.94038 A24 1.87970 -0.00000 0.00000 -0.00003 -0.00003 1.87967 A25 1.87972 -0.00001 0.00000 -0.00004 -0.00004 1.87968 A26 1.87769 -0.00001 0.00000 -0.00004 -0.00004 1.87765 A27 1.70686 -0.00001 0.00000 -0.00022 -0.00022 1.70663 A28 0.88007 0.00001 0.00000 0.00000 0.00000 0.88008 A29 0.76860 -0.00000 0.00000 -0.00001 -0.00001 0.76859 A30 1.06962 0.00001 0.00000 -0.00010 -0.00010 1.06952 A31 2.66727 -0.00004 0.00000 -0.00029 -0.00029 2.66698 A32 1.22552 0.00001 0.00000 0.00009 0.00009 1.22560 A33 2.66493 -0.00010 0.00000 -0.00001 -0.00001 2.66492 A34 2.30815 0.00011 0.00000 0.00020 0.00020 2.30835 A35 3.18822 0.00013 0.00000 0.00020 0.00020 3.18842 A36 3.15977 -0.00001 0.00000 0.00035 0.00035 3.16011 D1 -3.13957 0.00001 0.00000 0.00072 0.00072 -3.13885 D2 -0.24177 0.00001 0.00000 0.00052 0.00052 -0.24125 D3 1.43143 0.00001 0.00000 0.00056 0.00056 1.43199 D4 -1.66242 0.00001 0.00000 0.00071 0.00071 -1.66170 D5 -1.01056 0.00001 0.00000 0.00063 0.00063 -1.00993 D6 1.88723 0.00001 0.00000 0.00044 0.00044 1.88767 D7 -2.72274 0.00001 0.00000 0.00048 0.00048 -2.72227 D8 0.46659 0.00001 0.00000 0.00063 0.00063 0.46722 D9 1.00279 0.00001 0.00000 0.00069 0.00069 1.00348 D10 -2.38261 0.00001 0.00000 0.00049 0.00049 -2.38211 D11 -0.70940 0.00001 0.00000 0.00053 0.00053 -0.70887 D12 2.47994 0.00001 0.00000 0.00069 0.00069 2.48062 D13 -3.12279 0.00001 0.00000 -0.00044 -0.00044 -3.12322 D14 -0.98959 0.00002 0.00000 -0.00046 -0.00046 -0.99006 D15 1.03125 0.00001 0.00000 -0.00058 -0.00058 1.03067 D16 1.04707 0.00000 0.00000 -0.00043 -0.00043 1.04664 D17 -3.10293 0.00000 0.00000 -0.00045 -0.00045 -3.10338 D18 -1.08208 -0.00001 0.00000 -0.00057 -0.00057 -1.08265 D19 -0.99900 0.00001 0.00000 -0.00036 -0.00036 -0.99936 D20 1.13419 0.00001 0.00000 -0.00039 -0.00039 1.13380 D21 -3.12815 0.00000 0.00000 -0.00051 -0.00051 -3.12865 D22 -0.42525 -0.00001 0.00000 -0.00055 -0.00055 -0.42580 D23 1.73857 -0.00000 0.00000 -0.00056 -0.00056 1.73801 D24 -2.45966 -0.00001 0.00000 -0.00064 -0.00064 -2.46030 D25 -0.23563 -0.00000 0.00000 -0.00029 -0.00029 -0.23592 D26 3.06454 0.00001 0.00000 0.00024 0.00024 3.06478 D27 -3.14005 0.00000 0.00000 -0.00001 -0.00001 -3.14005 D28 -1.04417 0.00000 0.00000 -0.00003 -0.00003 -1.04419 D29 1.04825 0.00000 0.00000 -0.00002 -0.00002 1.04823 D30 1.02418 0.00001 0.00000 0.00013 0.00013 1.02431 D31 3.12006 0.00001 0.00000 0.00011 0.00011 3.12017 D32 -1.07071 0.00001 0.00000 0.00012 0.00012 -1.07059 D33 -1.02122 0.00001 0.00000 0.00005 0.00005 -1.02118 D34 1.07466 0.00001 0.00000 0.00003 0.00003 1.07468 D35 -3.11611 0.00001 0.00000 0.00003 0.00003 -3.11608 D36 0.33004 0.00000 0.00000 0.00042 0.00042 0.33046 D37 0.82194 0.00000 0.00000 0.00048 0.00048 0.82242 D38 -0.00917 0.00001 0.00000 0.00052 0.00052 -0.00864 D39 -2.82972 0.00001 0.00000 0.00007 0.00007 -2.82965 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001688 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-6.557865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5316 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.077 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0751 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3904 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3745 -DE/DX = 0.0 ! ! R9 R(3,15) 2.4709 -DE/DX = 0.0 ! ! R10 R(4,15) 2.4199 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5311 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(6,7) 1.096 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0971 -DE/DX = 0.0 ! ! R17 R(12,15) 2.5977 -DE/DX = 0.0 ! ! R18 R(15,16) 1.176 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.1348 -DE/DX = 0.0 ! ! A2 A(2,1,12) 108.2517 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.4952 -DE/DX = 0.0 ! ! A4 A(5,1,12) 109.8476 -DE/DX = 0.0 ! ! A5 A(5,1,13) 110.2427 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.639 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4131 -DE/DX = 0.0 ! ! A8 A(1,2,4) 121.2571 -DE/DX = 0.0 ! ! A9 A(1,2,14) 100.7807 -DE/DX = 0.0 ! ! A10 A(1,2,15) 96.2748 -DE/DX = 0.0 ! ! A11 A(3,2,4) 116.9199 -DE/DX = 0.0 ! ! A12 A(3,2,14) 91.4149 -DE/DX = 0.0 ! ! A13 A(4,2,14) 89.3579 -DE/DX = 0.0 ! ! A14 A(14,2,15) 162.7285 -DE/DX = 0.0 ! ! A15 A(1,5,6) 112.8618 -DE/DX = 0.0 ! ! A16 A(1,5,10) 108.5595 -DE/DX = 0.0 ! ! A17 A(1,5,11) 108.6984 -DE/DX = 0.0 ! ! A18 A(6,5,10) 110.0058 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.7463 -DE/DX = 0.0 ! ! A20 A(10,5,11) 106.773 -DE/DX = 0.0 ! ! A21 A(5,6,7) 111.249 -DE/DX = 0.0 ! ! A22 A(5,6,8) 111.2572 -DE/DX = 0.0 ! ! A23 A(5,6,9) 111.1715 -DE/DX = 0.0 ! ! A24 A(7,6,8) 107.6992 -DE/DX = 0.0 ! ! A25 A(7,6,9) 107.7001 -DE/DX = 0.0 ! ! A26 A(8,6,9) 107.5836 -DE/DX = 0.0 ! ! A27 A(1,12,15) 97.7957 -DE/DX = 0.0 ! ! A28 A(2,15,12) 50.4245 -DE/DX = 0.0 ! ! A29 A(3,15,4) 44.0374 -DE/DX = 0.0 ! ! A30 A(3,15,12) 61.2844 -DE/DX = 0.0 ! ! A31 A(3,15,16) 152.8234 -DE/DX = 0.0 ! ! A32 A(4,15,12) 70.217 -DE/DX = 0.0 ! ! A33 A(4,15,16) 152.6892 -DE/DX = -0.0001 ! ! A34 A(12,15,16) 132.2472 -DE/DX = 0.0001 ! ! A35 L(2,15,16,12,-1) 182.6717 -DE/DX = 0.0001 ! ! A36 L(2,15,16,12,-2) 181.0412 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.8839 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -13.8526 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) 82.0151 -DE/DX = 0.0 ! ! D4 D(5,1,2,15) -95.2494 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -57.9008 -DE/DX = 0.0 ! ! D6 D(12,1,2,4) 108.1306 -DE/DX = 0.0 ! ! D7 D(12,1,2,14) -156.0018 -DE/DX = 0.0 ! ! D8 D(12,1,2,15) 26.7338 -DE/DX = 0.0 ! ! D9 D(13,1,2,3) 57.4554 -DE/DX = 0.0 ! ! D10 D(13,1,2,4) -136.5133 -DE/DX = 0.0 ! ! D11 D(13,1,2,14) -40.6456 -DE/DX = 0.0 ! ! D12 D(13,1,2,15) 142.0899 -DE/DX = 0.0 ! ! D13 D(2,1,5,6) -178.9224 -DE/DX = 0.0 ! ! D14 D(2,1,5,10) -56.6996 -DE/DX = 0.0 ! ! D15 D(2,1,5,11) 59.0863 -DE/DX = 0.0 ! ! D16 D(12,1,5,6) 59.9925 -DE/DX = 0.0 ! ! D17 D(12,1,5,10) -177.7847 -DE/DX = 0.0 ! ! D18 D(12,1,5,11) -61.9987 -DE/DX = 0.0 ! ! D19 D(13,1,5,6) -57.2384 -DE/DX = 0.0 ! ! D20 D(13,1,5,10) 64.9845 -DE/DX = 0.0 ! ! D21 D(13,1,5,11) -179.2296 -DE/DX = 0.0 ! ! D22 D(2,1,12,15) -24.3652 -DE/DX = 0.0 ! ! D23 D(5,1,12,15) 99.6128 -DE/DX = 0.0 ! ! D24 D(13,1,12,15) -140.9284 -DE/DX = 0.0 ! ! D25 D(1,2,15,12) -13.5007 -DE/DX = 0.0 ! ! D26 D(14,2,15,12) 175.585 -DE/DX = 0.0 ! ! D27 D(1,5,6,7) -179.9114 -DE/DX = 0.0 ! ! D28 D(1,5,6,8) -59.8263 -DE/DX = 0.0 ! ! D29 D(1,5,6,9) 60.0602 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 58.6814 -DE/DX = 0.0 ! ! D31 D(10,5,6,8) 178.7665 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -61.347 -DE/DX = 0.0 ! ! D33 D(11,5,6,7) -58.5118 -DE/DX = 0.0 ! ! D34 D(11,5,6,8) 61.5732 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) -178.5402 -DE/DX = 0.0 ! ! D36 D(1,12,15,2) 18.91 -DE/DX = 0.0 ! ! D37 D(1,12,15,3) 47.0937 -DE/DX = 0.0 ! ! D38 D(1,12,15,4) -0.5253 -DE/DX = 0.0 ! ! D39 D(1,12,15,16) -162.1312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022443 0.006176 -0.011890 2 6 0 0.430003 -1.347702 -0.516184 3 1 0 0.584145 -2.162035 0.171581 4 1 0 0.393463 -1.594164 -1.562041 5 6 0 -0.191665 1.039028 -1.130083 6 6 0 -0.623903 2.412870 -0.610450 7 1 0 -0.738448 3.129974 -1.431294 8 1 0 -1.583748 2.354406 -0.082232 9 1 0 0.115182 2.822279 0.089452 10 1 0 0.758126 1.124800 -1.673008 11 1 0 -0.934081 0.663085 -1.847416 12 1 0 -0.970079 -0.125097 0.519097 13 1 0 0.704065 0.362523 0.726444 14 35 0 2.785150 -0.988157 -0.710737 15 6 0 -1.736982 -2.307390 -0.663025 16 7 0 -2.785818 -2.831764 -0.751988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513937 0.000000 3 H 2.258927 1.076996 0.000000 4 H 2.266503 1.075126 1.834199 0.000000 5 C 1.531592 2.541618 3.541612 2.731787 0.000000 6 C 2.551902 3.906598 4.795906 4.242274 1.531108 7 H 3.505066 4.717233 5.685404 4.859609 2.182145 8 H 2.820781 4.236639 5.016216 4.657295 2.183142 9 H 2.821284 4.225476 5.007000 4.723329 2.182065 10 H 2.149399 2.749394 3.773070 2.745552 1.097372 11 H 2.152154 2.770589 3.789810 2.634195 1.098672 12 H 1.094164 2.127628 2.585633 2.889384 2.163541 13 H 1.095415 2.131690 2.587594 3.026923 2.169490 14 Br 3.059356 2.390364 2.645921 2.610006 3.625845 15 C 2.952323 2.374529 2.470896 2.419858 3.715462 16 N 4.029627 3.549585 3.557832 3.506518 4.675000 6 7 8 9 10 6 C 0.000000 7 H 1.095967 0.000000 8 H 1.097148 1.770877 0.000000 9 H 1.097144 1.770884 1.770521 0.000000 10 H 2.167524 2.513739 3.086563 2.530035 0.000000 11 H 2.165190 2.509377 2.529527 3.084563 1.762715 12 H 2.799463 3.801732 2.624142 3.170080 3.058473 13 H 2.784728 3.794136 3.139370 2.608245 2.518205 14 Br 4.816501 5.467536 5.536697 4.721064 3.082106 15 C 4.850007 5.581419 4.700334 5.505473 4.361829 16 N 5.674514 6.339993 5.365623 6.410307 5.390939 11 12 13 14 15 11 H 0.000000 12 H 2.494576 0.000000 13 H 3.065716 1.755997 0.000000 14 Br 4.225082 4.044640 2.867183 0.000000 15 C 3.297142 2.597683 3.875277 4.710874 0.000000 16 N 4.104006 3.498373 4.956664 5.868243 1.175985 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.808995 0.614520 0.632817 2 6 0 -0.358225 -0.740983 0.131395 3 1 0 -0.215077 -1.556910 0.819649 4 1 0 -0.385443 -0.985990 -0.915088 5 6 0 -0.961796 1.649560 -0.485717 6 6 0 -1.392415 3.024907 0.031273 7 1 0 -1.495110 3.743570 -0.789777 8 1 0 -2.357817 2.970586 0.549716 9 1 0 -0.658398 3.429776 0.739104 10 1 0 -0.006164 1.731255 -1.018933 11 1 0 -1.698802 1.278194 -1.210969 12 1 0 -1.762579 0.487327 1.154062 13 1 0 -0.088206 0.966343 1.378885 14 35 0 2.000522 -0.392947 -0.038959 15 6 0 -2.528364 -1.689678 -0.038489 16 7 0 -3.578845 -2.208710 -0.138679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5430036 0.7854352 0.5394254 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83551 -61.79781 -56.31733 -56.31551 -56.31546 Alpha occ. eigenvalues -- -14.25486 -10.24164 -10.18082 -10.17421 -10.16872 Alpha occ. eigenvalues -- -10.12663 -8.50838 -6.45776 -6.45187 -6.45184 Alpha occ. eigenvalues -- -2.57417 -2.57258 -2.57256 -2.56787 -2.56787 Alpha occ. eigenvalues -- -0.81589 -0.79447 -0.72743 -0.67638 -0.62084 Alpha occ. eigenvalues -- -0.57412 -0.45921 -0.44682 -0.42757 -0.39474 Alpha occ. eigenvalues -- -0.38042 -0.35151 -0.33982 -0.32664 -0.32650 Alpha occ. eigenvalues -- -0.28127 -0.26578 -0.26436 -0.23745 -0.23658 Alpha occ. eigenvalues -- -0.21977 Alpha virt. eigenvalues -- -0.01770 0.09377 0.10012 0.11830 0.12358 Alpha virt. eigenvalues -- 0.14997 0.15732 0.18132 0.18332 0.19476 Alpha virt. eigenvalues -- 0.19984 0.21402 0.24414 0.25125 0.27938 Alpha virt. eigenvalues -- 0.32097 0.40975 0.45407 0.47122 0.49299 Alpha virt. eigenvalues -- 0.50621 0.51870 0.53372 0.53910 0.54294 Alpha virt. eigenvalues -- 0.55097 0.56400 0.57579 0.61180 0.63119 Alpha virt. eigenvalues -- 0.66149 0.68158 0.68778 0.68993 0.69776 Alpha virt. eigenvalues -- 0.73849 0.76369 0.81603 0.83243 0.84311 Alpha virt. eigenvalues -- 0.86470 0.87456 0.89217 0.91306 0.92244 Alpha virt. eigenvalues -- 0.94198 0.95343 0.97638 0.99865 1.00541 Alpha virt. eigenvalues -- 1.03902 1.05569 1.09803 1.20039 1.38939 Alpha virt. eigenvalues -- 1.42477 1.45001 1.51534 1.58923 1.61164 Alpha virt. eigenvalues -- 1.61310 1.63465 1.63997 1.66559 1.70798 Alpha virt. eigenvalues -- 1.71368 1.78080 1.88408 1.89804 1.96224 Alpha virt. eigenvalues -- 1.97513 2.01045 2.03611 2.04267 2.08803 Alpha virt. eigenvalues -- 2.13882 2.17145 2.28074 2.30155 2.35940 Alpha virt. eigenvalues -- 2.42160 2.44183 2.48781 2.57473 2.65725 Alpha virt. eigenvalues -- 2.65917 2.68823 2.76290 2.98883 3.88212 Alpha virt. eigenvalues -- 4.14183 4.15541 4.27641 4.39367 4.53663 Alpha virt. eigenvalues -- 8.67632 72.94601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023838 0.341957 -0.026366 -0.035182 0.389226 -0.042216 2 C 0.341957 5.104075 0.372116 0.382475 -0.032649 0.003874 3 H -0.026366 0.372116 0.500991 -0.030431 0.003369 -0.000131 4 H -0.035182 0.382475 -0.030431 0.491500 -0.004299 0.000110 5 C 0.389226 -0.032649 0.003369 -0.004299 4.967428 0.372322 6 C -0.042216 0.003874 -0.000131 0.000110 0.372322 5.068437 7 H 0.004093 -0.000139 0.000002 -0.000003 -0.027409 0.372934 8 H -0.004119 0.000044 0.000001 0.000006 -0.034671 0.377689 9 H -0.004452 0.000053 0.000001 0.000009 -0.035059 0.377818 10 H -0.043582 -0.004159 0.000049 0.000697 0.375526 -0.036156 11 H -0.042064 -0.004210 -0.000019 0.002767 0.372383 -0.037389 12 H 0.355607 -0.034748 -0.002158 0.001437 -0.035294 -0.002924 13 H 0.364354 -0.041425 -0.001499 0.003748 -0.038588 -0.002883 14 Br -0.028777 0.075151 -0.019935 -0.022515 -0.010740 -0.000072 15 C -0.017255 0.059827 -0.005177 -0.005426 -0.003261 -0.000020 16 N 0.000480 -0.011020 0.000165 0.000052 0.000072 0.000001 7 8 9 10 11 12 1 C 0.004093 -0.004119 -0.004452 -0.043582 -0.042064 0.355607 2 C -0.000139 0.000044 0.000053 -0.004159 -0.004210 -0.034748 3 H 0.000002 0.000001 0.000001 0.000049 -0.000019 -0.002158 4 H -0.000003 0.000006 0.000009 0.000697 0.002767 0.001437 5 C -0.027409 -0.034671 -0.035059 0.375526 0.372383 -0.035294 6 C 0.372934 0.377689 0.377818 -0.036156 -0.037389 -0.002924 7 H 0.572942 -0.031005 -0.030871 -0.002630 -0.002720 -0.000049 8 H -0.031005 0.575906 -0.032837 0.004925 -0.004543 0.004381 9 H -0.030871 -0.032837 0.575504 -0.004194 0.005086 -0.000355 10 H -0.002630 0.004925 -0.004194 0.589617 -0.037652 0.005681 11 H -0.002720 -0.004543 0.005086 -0.037652 0.604659 -0.004746 12 H -0.000049 0.004381 -0.000355 0.005681 -0.004746 0.566945 13 H -0.000034 -0.000417 0.004568 -0.005282 0.005936 -0.030731 14 Br 0.000002 -0.000004 0.000065 0.013855 0.000431 0.004141 15 C -0.000000 -0.000013 -0.000001 -0.000017 0.005020 0.010021 16 N -0.000000 0.000001 -0.000000 0.000001 -0.000165 -0.000305 13 14 15 16 1 C 0.364354 -0.028777 -0.017255 0.000480 2 C -0.041425 0.075151 0.059827 -0.011020 3 H -0.001499 -0.019935 -0.005177 0.000165 4 H 0.003748 -0.022515 -0.005426 0.000052 5 C -0.038588 -0.010740 -0.003261 0.000072 6 C -0.002883 -0.000072 -0.000020 0.000001 7 H -0.000034 0.000002 -0.000000 -0.000000 8 H -0.000417 -0.000004 -0.000013 0.000001 9 H 0.004568 0.000065 -0.000001 -0.000000 10 H -0.005282 0.013855 -0.000017 0.000001 11 H 0.005936 0.000431 0.005020 -0.000165 12 H -0.030731 0.004141 0.010021 -0.000305 13 H 0.582923 0.001863 0.001517 -0.000032 14 Br 0.001863 35.556566 0.003165 -0.000038 15 C 0.001517 0.003165 5.459843 0.653134 16 N -0.000032 -0.000038 0.653134 6.924532 Mulliken charges: 1 1 C -0.235543 2 C -0.211223 3 H 0.209021 4 H 0.215054 5 C -0.258358 6 C -0.451394 7 H 0.144888 8 H 0.144656 9 H 0.144665 10 H 0.143318 11 H 0.137226 12 H 0.163096 13 H 0.155984 14 Br -0.573158 15 C -0.161355 16 N -0.566877 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083537 2 C 0.212852 5 C 0.022186 6 C -0.017185 14 Br -0.573158 15 C -0.161355 16 N -0.566877 Electronic spatial extent (au): = 1945.4041 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0372 Y= 7.3327 Z= 0.8013 Tot= 8.9321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.5008 YY= -73.7091 ZZ= -58.2246 XY= -21.9981 XZ= -1.3709 YZ= -1.1219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0226 YY= 6.7691 ZZ= 22.2535 XY= -21.9981 XZ= -1.3709 YZ= -1.1219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 187.1630 YYY= 27.1843 ZZZ= -0.5804 XYY= 75.3870 XXY= 92.3676 XXZ= 6.1823 XZZ= 21.0033 YZZ= -1.4346 YYZ= 2.0070 XYZ= 3.5078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1979.3234 YYYY= -1042.7811 ZZZZ= -122.7988 XXXY= -358.6905 XXXZ= -27.3415 YYYX= -160.1712 YYYZ= -11.3217 ZZZX= -2.4020 ZZZY= -0.4407 XXYY= -601.6386 XXZZ= -259.5322 YYZZ= -177.2563 XXYZ= -12.5543 YYXZ= -6.4436 ZZXY= -14.9797 N-N= 4.294236080171D+02 E-N=-7.588542923749D+03 KE= 2.804366827537D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FTS\RB3LYP\6-31G(d)\C5H9Br1N1(1-)\BESSELMAN\03-A ug-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM, Solvent=Acetonitrile) Geom=Connectivity FREQ\\C5H9NBr(-1) 1-bromobutan e and cyanide TS in acetonitrile\\-1,1\C,-0.0224426215,0.0061764051,-0 .0118900835\C,0.4300031151,-1.3477018067,-0.5161844489\H,0.584145151,- 2.1620347551,0.1715812195\H,0.3934625847,-1.5941639424,-1.5620414541\C ,-0.1916645428,1.0390278362,-1.1300832115\C,-0.6239029434,2.4128704906 ,-0.6104495752\H,-0.7384477126,3.1299741979,-1.4312943897\H,-1.5837479 154,2.3544059502,-0.0822323256\H,0.1151823855,2.8222787691,0.089452277 4\H,0.7581263206,1.1247998422,-1.6730075132\H,-0.9340809519,0.66308466 65,-1.8474155731\H,-0.9700791344,-0.125096682,0.5190969045\H,0.7040652 595,0.3625226662,0.726444179\Br,2.7851500525,-0.9881565711,-0.71073703 11\C,-1.7369819045,-2.307389652,-0.6630252945\N,-2.7858181423,-2.83176 44149,-0.75198768\\Version=ES64L-G16RevC.01\State=1-A\HF=-2822.4882017 \RMSD=8.015e-09\RMSF=4.154e-05\Dipole=1.9704414,2.8951089,0.2917549\Qu adrupole=-21.4304811,4.8672366,16.5632445,-16.4952957,-0.6114674,-0.65 82306\PG=C01 [X(C5H9Br1N1)]\\@ The archive entry for this job was punched. FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 57 minutes 8.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 55.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 20:03:53 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.chk" -------------------------------------------------------- C5H9NBr(-1) 1-bromobutane and cyanide TS in acetonitrile -------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0224426215,0.0061764051,-0.0118900835 C,0,0.4300031151,-1.3477018067,-0.5161844489 H,0,0.584145151,-2.1620347551,0.1715812195 H,0,0.3934625847,-1.5941639424,-1.5620414541 C,0,-0.1916645428,1.0390278362,-1.1300832115 C,0,-0.6239029434,2.4128704906,-0.6104495752 H,0,-0.7384477126,3.1299741979,-1.4312943897 H,0,-1.5837479154,2.3544059502,-0.0822323256 H,0,0.1151823855,2.8222787691,0.0894522774 H,0,0.7581263206,1.1247998422,-1.6730075132 H,0,-0.9340809519,0.6630846665,-1.8474155731 H,0,-0.9700791344,-0.125096682,0.5190969045 H,0,0.7040652595,0.3625226662,0.726444179 Br,0,2.7851500525,-0.9881565711,-0.7107370311 C,0,-1.7369819045,-2.307389652,-0.6630252945 N,0,-2.7858181423,-2.8317644149,-0.75198768 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5316 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.077 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0751 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3904 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3745 calculate D2E/DX2 analytically ! ! R9 R(3,15) 2.4709 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.4199 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5311 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0971 calculate D2E/DX2 analytically ! ! R17 R(12,15) 2.5977 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.176 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 113.1348 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 108.2517 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.4952 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 109.8476 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 110.2427 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 106.639 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4131 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 121.2571 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 100.7807 calculate D2E/DX2 analytically ! ! A10 A(1,2,15) 96.2748 calculate D2E/DX2 analytically ! ! A11 A(3,2,4) 116.9199 calculate D2E/DX2 analytically ! ! A12 A(3,2,14) 91.4149 calculate D2E/DX2 analytically ! ! A13 A(4,2,14) 89.3579 calculate D2E/DX2 analytically ! ! A14 A(14,2,15) 162.7285 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 112.8618 calculate D2E/DX2 analytically ! ! A16 A(1,5,10) 108.5595 calculate D2E/DX2 analytically ! ! A17 A(1,5,11) 108.6984 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 110.0058 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 109.7463 calculate D2E/DX2 analytically ! ! A20 A(10,5,11) 106.773 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 111.249 calculate D2E/DX2 analytically ! ! A22 A(5,6,8) 111.2572 calculate D2E/DX2 analytically ! ! A23 A(5,6,9) 111.1715 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 107.6992 calculate D2E/DX2 analytically ! ! A25 A(7,6,9) 107.7001 calculate D2E/DX2 analytically ! ! A26 A(8,6,9) 107.5836 calculate D2E/DX2 analytically ! ! A27 A(1,12,15) 97.7957 calculate D2E/DX2 analytically ! ! A28 A(2,15,12) 50.4245 calculate D2E/DX2 analytically ! ! A29 A(3,15,4) 44.0374 calculate D2E/DX2 analytically ! ! A30 A(3,15,12) 61.2844 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 152.8234 calculate D2E/DX2 analytically ! ! A32 A(4,15,12) 70.217 calculate D2E/DX2 analytically ! ! A33 A(4,15,16) 152.6892 calculate D2E/DX2 analytically ! ! A34 A(12,15,16) 132.2472 calculate D2E/DX2 analytically ! ! A35 L(2,15,16,12,-1) 182.6717 calculate D2E/DX2 analytically ! ! A36 L(2,15,16,12,-2) 181.0412 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.8839 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -13.8526 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,14) 82.0151 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,15) -95.2494 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -57.9008 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,4) 108.1306 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,14) -156.0018 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,15) 26.7338 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,3) 57.4554 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,4) -136.5133 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,14) -40.6456 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,15) 142.0899 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,6) -178.9224 calculate D2E/DX2 analytically ! ! D14 D(2,1,5,10) -56.6996 calculate D2E/DX2 analytically ! ! D15 D(2,1,5,11) 59.0863 calculate D2E/DX2 analytically ! ! D16 D(12,1,5,6) 59.9925 calculate D2E/DX2 analytically ! ! D17 D(12,1,5,10) -177.7847 calculate D2E/DX2 analytically ! ! D18 D(12,1,5,11) -61.9987 calculate D2E/DX2 analytically ! ! D19 D(13,1,5,6) -57.2384 calculate D2E/DX2 analytically ! ! D20 D(13,1,5,10) 64.9845 calculate D2E/DX2 analytically ! ! D21 D(13,1,5,11) -179.2296 calculate D2E/DX2 analytically ! ! D22 D(2,1,12,15) -24.3652 calculate D2E/DX2 analytically ! ! D23 D(5,1,12,15) 99.6128 calculate D2E/DX2 analytically ! ! D24 D(13,1,12,15) -140.9284 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,12) -13.5007 calculate D2E/DX2 analytically ! ! D26 D(14,2,15,12) 175.585 calculate D2E/DX2 analytically ! ! D27 D(1,5,6,7) -179.9114 calculate D2E/DX2 analytically ! ! D28 D(1,5,6,8) -59.8263 calculate D2E/DX2 analytically ! ! D29 D(1,5,6,9) 60.0602 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,7) 58.6814 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,8) 178.7665 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) -61.347 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,7) -58.5118 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,8) 61.5732 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,9) -178.5402 calculate D2E/DX2 analytically ! ! D36 D(1,12,15,2) 18.91 calculate D2E/DX2 analytically ! ! D37 D(1,12,15,3) 47.0937 calculate D2E/DX2 analytically ! ! D38 D(1,12,15,4) -0.5253 calculate D2E/DX2 analytically ! ! D39 D(1,12,15,16) -162.1312 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022443 0.006176 -0.011890 2 6 0 0.430003 -1.347702 -0.516184 3 1 0 0.584145 -2.162035 0.171581 4 1 0 0.393463 -1.594164 -1.562041 5 6 0 -0.191665 1.039028 -1.130083 6 6 0 -0.623903 2.412870 -0.610450 7 1 0 -0.738448 3.129974 -1.431294 8 1 0 -1.583748 2.354406 -0.082232 9 1 0 0.115182 2.822279 0.089452 10 1 0 0.758126 1.124800 -1.673008 11 1 0 -0.934081 0.663085 -1.847416 12 1 0 -0.970079 -0.125097 0.519097 13 1 0 0.704065 0.362523 0.726444 14 35 0 2.785150 -0.988157 -0.710737 15 6 0 -1.736982 -2.307390 -0.663025 16 7 0 -2.785818 -2.831764 -0.751988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513937 0.000000 3 H 2.258927 1.076996 0.000000 4 H 2.266503 1.075126 1.834199 0.000000 5 C 1.531592 2.541618 3.541612 2.731787 0.000000 6 C 2.551902 3.906598 4.795906 4.242274 1.531108 7 H 3.505066 4.717233 5.685404 4.859609 2.182145 8 H 2.820781 4.236639 5.016216 4.657295 2.183142 9 H 2.821284 4.225476 5.007000 4.723329 2.182065 10 H 2.149399 2.749394 3.773070 2.745552 1.097372 11 H 2.152154 2.770589 3.789810 2.634195 1.098672 12 H 1.094164 2.127628 2.585633 2.889384 2.163541 13 H 1.095415 2.131690 2.587594 3.026923 2.169490 14 Br 3.059356 2.390364 2.645921 2.610006 3.625845 15 C 2.952323 2.374529 2.470896 2.419858 3.715462 16 N 4.029627 3.549585 3.557832 3.506518 4.675000 6 7 8 9 10 6 C 0.000000 7 H 1.095967 0.000000 8 H 1.097148 1.770877 0.000000 9 H 1.097144 1.770884 1.770521 0.000000 10 H 2.167524 2.513739 3.086563 2.530035 0.000000 11 H 2.165190 2.509377 2.529527 3.084563 1.762715 12 H 2.799463 3.801732 2.624142 3.170080 3.058473 13 H 2.784728 3.794136 3.139370 2.608245 2.518205 14 Br 4.816501 5.467536 5.536697 4.721064 3.082106 15 C 4.850007 5.581419 4.700334 5.505473 4.361829 16 N 5.674514 6.339993 5.365623 6.410307 5.390939 11 12 13 14 15 11 H 0.000000 12 H 2.494576 0.000000 13 H 3.065716 1.755997 0.000000 14 Br 4.225082 4.044640 2.867183 0.000000 15 C 3.297142 2.597683 3.875277 4.710874 0.000000 16 N 4.104006 3.498373 4.956664 5.868243 1.175985 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.808995 0.614520 0.632817 2 6 0 -0.358225 -0.740983 0.131395 3 1 0 -0.215077 -1.556910 0.819649 4 1 0 -0.385443 -0.985990 -0.915088 5 6 0 -0.961796 1.649560 -0.485717 6 6 0 -1.392415 3.024907 0.031273 7 1 0 -1.495110 3.743570 -0.789777 8 1 0 -2.357817 2.970586 0.549716 9 1 0 -0.658398 3.429776 0.739104 10 1 0 -0.006164 1.731255 -1.018933 11 1 0 -1.698802 1.278194 -1.210969 12 1 0 -1.762579 0.487327 1.154062 13 1 0 -0.088206 0.966343 1.378885 14 35 0 2.000522 -0.392947 -0.038959 15 6 0 -2.528364 -1.689678 -0.038489 16 7 0 -3.578845 -2.208710 -0.138679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5430036 0.7854352 0.5394254 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.4236080171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.808995 0.614520 0.632817 2 C 2 1.9255 1.100 -0.358225 -0.740983 0.131395 3 H 3 1.4430 1.100 -0.215077 -1.556910 0.819649 4 H 4 1.4430 1.100 -0.385443 -0.985990 -0.915088 5 C 5 1.9255 1.100 -0.961796 1.649560 -0.485717 6 C 6 1.9255 1.100 -1.392415 3.024907 0.031273 7 H 7 1.4430 1.100 -1.495110 3.743570 -0.789777 8 H 8 1.4430 1.100 -2.357817 2.970586 0.549716 9 H 9 1.4430 1.100 -0.658398 3.429776 0.739104 10 H 10 1.4430 1.100 -0.006164 1.731255 -1.018933 11 H 11 1.4430 1.100 -1.698802 1.278194 -1.210969 12 H 12 1.4430 1.100 -1.762579 0.487327 1.154062 13 H 13 1.4430 1.100 -0.088206 0.966343 1.378885 14 Br 14 2.0945 1.100 2.000522 -0.392947 -0.038959 15 C 15 1.9255 1.100 -2.528364 -1.689678 -0.038489 16 N 16 1.8300 1.100 -3.578845 -2.208710 -0.138679 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513543/Gau-23559.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= 6831243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1128 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 1155 1146. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -2822.48820172 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 138 NOA= 41 NOB= 41 NVA= 97 NVB= 97 **** Warning!!: The largest alpha MO coefficient is 0.19683628D+02 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 35.6880, EpsInf= 1.8069) 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=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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=57544332. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.80D-15 1.96D-09 XBig12= 1.80D+02 1.07D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.80D-15 1.96D-09 XBig12= 2.09D+01 1.20D+00. 48 vectors produced by pass 2 Test12= 7.80D-15 1.96D-09 XBig12= 8.58D-01 1.82D-01. 48 vectors produced by pass 3 Test12= 7.80D-15 1.96D-09 XBig12= 2.95D-03 7.94D-03. 48 vectors produced by pass 4 Test12= 7.80D-15 1.96D-09 XBig12= 3.32D-06 2.37D-04. 23 vectors produced by pass 5 Test12= 7.80D-15 1.96D-09 XBig12= 1.94D-09 4.87D-06. 3 vectors produced by pass 6 Test12= 7.80D-15 1.96D-09 XBig12= 1.09D-12 1.14D-07. 1 vectors produced by pass 7 Test12= 7.80D-15 1.96D-09 XBig12= 7.68D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 267 with 51 vectors. Isotropic polarizability for W= 0.000000 116.87 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83551 -61.79781 -56.31733 -56.31551 -56.31546 Alpha occ. eigenvalues -- -14.25486 -10.24164 -10.18082 -10.17421 -10.16872 Alpha occ. eigenvalues -- -10.12663 -8.50838 -6.45776 -6.45187 -6.45184 Alpha occ. eigenvalues -- -2.57417 -2.57258 -2.57256 -2.56787 -2.56787 Alpha occ. eigenvalues -- -0.81589 -0.79447 -0.72743 -0.67638 -0.62084 Alpha occ. eigenvalues -- -0.57412 -0.45921 -0.44682 -0.42757 -0.39474 Alpha occ. eigenvalues -- -0.38042 -0.35151 -0.33982 -0.32664 -0.32650 Alpha occ. eigenvalues -- -0.28127 -0.26578 -0.26436 -0.23745 -0.23658 Alpha occ. eigenvalues -- -0.21977 Alpha virt. eigenvalues -- -0.01770 0.09377 0.10012 0.11830 0.12358 Alpha virt. eigenvalues -- 0.14997 0.15732 0.18132 0.18332 0.19476 Alpha virt. eigenvalues -- 0.19984 0.21402 0.24414 0.25125 0.27938 Alpha virt. eigenvalues -- 0.32097 0.40975 0.45407 0.47122 0.49299 Alpha virt. eigenvalues -- 0.50621 0.51870 0.53372 0.53910 0.54294 Alpha virt. eigenvalues -- 0.55097 0.56400 0.57579 0.61180 0.63119 Alpha virt. eigenvalues -- 0.66149 0.68158 0.68778 0.68993 0.69776 Alpha virt. eigenvalues -- 0.73849 0.76369 0.81603 0.83243 0.84311 Alpha virt. eigenvalues -- 0.86470 0.87456 0.89217 0.91306 0.92244 Alpha virt. eigenvalues -- 0.94198 0.95343 0.97638 0.99865 1.00541 Alpha virt. eigenvalues -- 1.03902 1.05569 1.09803 1.20039 1.38939 Alpha virt. eigenvalues -- 1.42477 1.45001 1.51534 1.58923 1.61164 Alpha virt. eigenvalues -- 1.61310 1.63465 1.63997 1.66559 1.70798 Alpha virt. eigenvalues -- 1.71368 1.78080 1.88408 1.89804 1.96224 Alpha virt. eigenvalues -- 1.97513 2.01045 2.03611 2.04267 2.08803 Alpha virt. eigenvalues -- 2.13882 2.17145 2.28074 2.30155 2.35940 Alpha virt. eigenvalues -- 2.42160 2.44183 2.48781 2.57473 2.65725 Alpha virt. eigenvalues -- 2.65917 2.68823 2.76289 2.98883 3.88212 Alpha virt. eigenvalues -- 4.14183 4.15541 4.27641 4.39367 4.53663 Alpha virt. eigenvalues -- 8.67632 72.94601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023839 0.341957 -0.026366 -0.035182 0.389226 -0.042216 2 C 0.341957 5.104076 0.372116 0.382475 -0.032649 0.003874 3 H -0.026366 0.372116 0.500991 -0.030431 0.003369 -0.000131 4 H -0.035182 0.382475 -0.030431 0.491500 -0.004299 0.000110 5 C 0.389226 -0.032649 0.003369 -0.004299 4.967429 0.372322 6 C -0.042216 0.003874 -0.000131 0.000110 0.372322 5.068436 7 H 0.004093 -0.000139 0.000002 -0.000003 -0.027409 0.372934 8 H -0.004119 0.000044 0.000001 0.000006 -0.034671 0.377689 9 H -0.004452 0.000053 0.000001 0.000009 -0.035059 0.377818 10 H -0.043582 -0.004159 0.000049 0.000697 0.375526 -0.036156 11 H -0.042064 -0.004210 -0.000019 0.002767 0.372383 -0.037389 12 H 0.355607 -0.034748 -0.002158 0.001437 -0.035294 -0.002924 13 H 0.364354 -0.041425 -0.001499 0.003748 -0.038588 -0.002883 14 Br -0.028778 0.075151 -0.019935 -0.022515 -0.010740 -0.000072 15 C -0.017255 0.059827 -0.005177 -0.005426 -0.003261 -0.000020 16 N 0.000480 -0.011020 0.000165 0.000052 0.000072 0.000001 7 8 9 10 11 12 1 C 0.004093 -0.004119 -0.004452 -0.043582 -0.042064 0.355607 2 C -0.000139 0.000044 0.000053 -0.004159 -0.004210 -0.034748 3 H 0.000002 0.000001 0.000001 0.000049 -0.000019 -0.002158 4 H -0.000003 0.000006 0.000009 0.000697 0.002767 0.001437 5 C -0.027409 -0.034671 -0.035059 0.375526 0.372383 -0.035294 6 C 0.372934 0.377689 0.377818 -0.036156 -0.037389 -0.002924 7 H 0.572942 -0.031005 -0.030871 -0.002630 -0.002720 -0.000049 8 H -0.031005 0.575906 -0.032837 0.004925 -0.004543 0.004381 9 H -0.030871 -0.032837 0.575504 -0.004194 0.005086 -0.000355 10 H -0.002630 0.004925 -0.004194 0.589617 -0.037652 0.005681 11 H -0.002720 -0.004543 0.005086 -0.037652 0.604659 -0.004746 12 H -0.000049 0.004381 -0.000355 0.005681 -0.004746 0.566945 13 H -0.000034 -0.000417 0.004568 -0.005282 0.005936 -0.030731 14 Br 0.000002 -0.000004 0.000065 0.013855 0.000431 0.004141 15 C -0.000000 -0.000013 -0.000001 -0.000017 0.005020 0.010021 16 N -0.000000 0.000001 -0.000000 0.000001 -0.000165 -0.000305 13 14 15 16 1 C 0.364354 -0.028778 -0.017255 0.000480 2 C -0.041425 0.075151 0.059827 -0.011020 3 H -0.001499 -0.019935 -0.005177 0.000165 4 H 0.003748 -0.022515 -0.005426 0.000052 5 C -0.038588 -0.010740 -0.003261 0.000072 6 C -0.002883 -0.000072 -0.000020 0.000001 7 H -0.000034 0.000002 -0.000000 -0.000000 8 H -0.000417 -0.000004 -0.000013 0.000001 9 H 0.004568 0.000065 -0.000001 -0.000000 10 H -0.005282 0.013855 -0.000017 0.000001 11 H 0.005936 0.000431 0.005020 -0.000165 12 H -0.030731 0.004141 0.010021 -0.000305 13 H 0.582923 0.001863 0.001517 -0.000032 14 Br 0.001863 35.556566 0.003165 -0.000038 15 C 0.001517 0.003165 5.459843 0.653133 16 N -0.000032 -0.000038 0.653133 6.924532 Mulliken charges: 1 1 C -0.235543 2 C -0.211224 3 H 0.209021 4 H 0.215054 5 C -0.258358 6 C -0.451394 7 H 0.144888 8 H 0.144656 9 H 0.144665 10 H 0.143318 11 H 0.137226 12 H 0.163096 13 H 0.155984 14 Br -0.573158 15 C -0.161355 16 N -0.566877 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083537 2 C 0.212851 5 C 0.022186 6 C -0.017185 14 Br -0.573158 15 C -0.161355 16 N -0.566877 APT charges: 1 1 C 0.029992 2 C 1.504935 3 H -0.071985 4 H -0.073825 5 C 0.154394 6 C 0.126028 7 H -0.050683 8 H -0.043500 9 H -0.042167 10 H -0.033291 11 H -0.058546 12 H -0.059125 13 H -0.041709 14 Br -1.099674 15 C -0.545785 16 N -0.695059 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070842 2 C 1.359125 5 C 0.062557 6 C -0.010322 14 Br -1.099674 15 C -0.545785 16 N -0.695059 Electronic spatial extent (au): = 1945.4041 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0372 Y= 7.3327 Z= 0.8013 Tot= 8.9321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.5008 YY= -73.7091 ZZ= -58.2246 XY= -21.9981 XZ= -1.3709 YZ= -1.1219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0226 YY= 6.7691 ZZ= 22.2535 XY= -21.9981 XZ= -1.3709 YZ= -1.1219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 187.1630 YYY= 27.1843 ZZZ= -0.5804 XYY= 75.3870 XXY= 92.3676 XXZ= 6.1823 XZZ= 21.0033 YZZ= -1.4346 YYZ= 2.0070 XYZ= 3.5078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1979.3233 YYYY= -1042.7810 ZZZZ= -122.7988 XXXY= -358.6906 XXXZ= -27.3415 YYYX= -160.1712 YYYZ= -11.3217 ZZZX= -2.4020 ZZZY= -0.4407 XXYY= -601.6386 XXZZ= -259.5322 YYZZ= -177.2563 XXYZ= -12.5543 YYXZ= -6.4436 ZZXY= -14.9797 N-N= 4.294236080171D+02 E-N=-7.588542918053D+03 KE= 2.804366825212D+03 Exact polarizability: 179.134 24.240 95.705 -0.369 1.530 75.777 Approx polarizability: 206.317 30.967 102.333 -0.793 2.062 88.346 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 --- -421.9129 -1.5455 -0.0088 -0.0060 0.0013 6.7433 Low frequencies --- 11.4302 45.6558 66.2442 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 220.3358199 123.6322964 48.1756950 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 -- -421.9128 45.4814 66.0988 Red. masses -- 9.1582 4.6213 5.3466 Frc consts -- 0.9605 0.0056 0.0138 IR Inten -- 1373.6576 5.9440 7.2319 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.00 0.07 -0.02 0.04 -0.06 -0.11 -0.14 2 6 0.73 0.21 0.01 0.08 -0.01 0.04 0.01 -0.06 -0.23 3 1 0.02 0.07 0.00 0.07 -0.02 0.04 -0.01 -0.12 -0.29 4 1 -0.09 0.01 0.08 0.07 -0.01 0.04 0.09 0.03 -0.25 5 6 0.03 0.02 0.00 -0.16 -0.09 0.01 0.08 0.01 -0.04 6 6 -0.01 0.00 -0.00 -0.30 -0.12 -0.03 -0.04 -0.07 0.07 7 1 -0.04 -0.00 0.00 -0.46 -0.18 -0.06 0.08 0.04 0.15 8 1 -0.00 -0.02 0.02 -0.25 -0.22 0.05 -0.12 -0.16 -0.09 9 1 -0.01 0.02 -0.01 -0.29 0.02 -0.12 -0.16 -0.14 0.24 10 1 0.00 0.08 -0.04 -0.22 -0.00 -0.09 0.15 0.10 0.10 11 1 0.03 -0.04 0.03 -0.19 -0.23 0.10 0.19 0.08 -0.19 12 1 0.08 -0.33 -0.21 0.15 -0.05 0.19 -0.12 -0.17 -0.27 13 1 -0.12 0.24 0.15 0.15 0.07 -0.08 -0.15 -0.19 -0.01 14 35 -0.07 -0.01 0.01 0.07 -0.03 -0.00 0.03 0.03 0.04 15 6 -0.19 -0.12 -0.03 0.02 0.12 0.00 0.01 -0.07 -0.26 16 7 -0.20 -0.10 -0.02 -0.07 0.31 -0.06 -0.15 0.13 0.35 4 5 6 A A A Frequencies -- 81.9444 102.1871 168.1286 Red. masses -- 5.3323 1.8444 8.9447 Frc consts -- 0.0211 0.0113 0.1490 IR Inten -- 7.9352 0.7465 7.5293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.16 0.04 -0.00 0.00 0.02 -0.18 0.09 -0.10 2 6 0.02 -0.16 0.09 -0.02 -0.02 0.06 -0.12 0.08 0.02 3 1 0.09 -0.13 0.11 0.02 0.01 0.09 -0.02 0.18 0.12 4 1 0.01 -0.20 0.10 -0.03 -0.05 0.07 -0.09 -0.04 0.05 5 6 0.02 -0.20 0.00 0.19 0.04 0.03 -0.15 0.15 -0.05 6 6 0.25 -0.12 -0.04 -0.10 -0.04 -0.02 -0.02 0.16 0.06 7 1 0.26 -0.15 -0.07 0.12 0.01 -0.01 -0.01 0.22 0.12 8 1 0.30 0.05 0.07 -0.27 -0.16 -0.36 0.00 0.20 0.11 9 1 0.38 -0.17 -0.14 -0.38 -0.02 0.26 0.05 0.05 0.05 10 1 -0.00 -0.35 -0.06 0.32 0.15 0.28 -0.15 0.12 -0.07 11 1 -0.08 -0.14 0.07 0.42 0.00 -0.19 -0.19 0.26 -0.06 12 1 -0.05 -0.16 0.00 -0.08 0.04 -0.11 -0.21 0.05 -0.16 13 1 -0.07 -0.14 0.06 -0.08 -0.05 0.12 -0.26 0.10 -0.02 14 35 -0.02 0.10 -0.01 -0.01 0.00 -0.02 0.17 -0.02 -0.00 15 6 0.01 -0.16 0.09 0.00 -0.05 0.10 -0.19 -0.39 0.18 16 7 -0.16 0.22 -0.11 -0.02 0.04 -0.05 -0.33 -0.05 -0.10 7 8 9 A A A Frequencies -- 187.9236 220.6048 242.5358 Red. masses -- 6.9824 4.3697 1.1731 Frc consts -- 0.1453 0.1253 0.0407 IR Inten -- 1.9730 3.7812 3.2928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.20 0.13 -0.03 -0.19 -0.00 -0.01 -0.02 2 6 0.09 0.03 -0.12 -0.03 -0.09 -0.14 0.03 0.00 -0.01 3 1 0.14 0.11 -0.04 -0.03 -0.05 -0.10 0.01 0.00 -0.00 4 1 0.06 -0.08 -0.09 -0.06 -0.16 -0.13 0.01 -0.01 -0.01 5 6 -0.07 0.12 -0.13 0.07 -0.00 -0.14 -0.09 -0.03 -0.02 6 6 -0.02 0.05 0.13 -0.00 -0.13 0.12 0.02 -0.01 0.02 7 1 -0.15 0.18 0.25 -0.27 -0.00 0.27 0.58 0.16 0.10 8 1 0.06 -0.05 0.27 0.11 -0.36 0.31 -0.22 0.16 -0.42 9 1 0.08 -0.05 0.08 0.08 -0.15 0.05 -0.18 -0.32 0.41 10 1 -0.10 0.19 -0.17 0.04 0.12 -0.17 -0.12 -0.06 -0.09 11 1 -0.12 0.23 -0.13 0.05 0.04 -0.14 -0.16 -0.00 0.03 12 1 -0.05 -0.02 -0.25 0.16 0.07 -0.10 0.04 -0.03 0.05 13 1 -0.10 0.08 -0.16 0.22 -0.06 -0.27 0.03 0.04 -0.08 14 35 -0.08 -0.05 0.02 0.01 0.03 0.03 0.00 -0.00 0.00 15 6 0.38 -0.25 0.23 -0.20 0.19 0.26 -0.01 0.05 0.03 16 7 0.17 0.23 -0.04 -0.03 -0.09 -0.07 0.02 -0.00 -0.00 10 11 12 A A A Frequencies -- 302.8403 354.6354 454.9758 Red. masses -- 2.5039 2.5597 2.7624 Frc consts -- 0.1353 0.1897 0.3369 IR Inten -- 4.8552 31.5106 3.6002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.08 0.26 0.09 0.01 -0.05 0.13 0.09 2 6 0.02 -0.02 0.25 -0.09 -0.03 0.04 -0.06 0.25 -0.06 3 1 -0.05 0.17 0.49 -0.06 0.01 0.08 -0.02 0.07 -0.29 4 1 0.11 -0.30 0.32 -0.03 -0.04 0.04 -0.14 0.54 -0.13 5 6 0.01 0.00 -0.13 0.03 0.02 -0.03 0.04 -0.10 -0.06 6 6 0.02 -0.08 0.10 -0.01 -0.00 0.01 0.05 -0.20 0.02 7 1 -0.07 0.09 0.26 0.05 0.05 0.05 -0.00 -0.05 0.16 8 1 0.07 -0.21 0.18 -0.05 -0.05 -0.07 0.09 -0.33 0.06 9 1 0.07 -0.21 0.12 -0.08 -0.05 0.10 0.07 -0.33 0.07 10 1 0.02 0.04 -0.10 -0.06 0.07 -0.19 0.06 -0.18 -0.02 11 1 0.01 0.06 -0.16 -0.06 -0.05 0.10 0.04 -0.18 -0.03 12 1 -0.12 0.12 -0.16 0.40 0.30 0.35 -0.09 0.17 0.04 13 1 -0.17 0.18 -0.03 0.55 0.06 -0.27 -0.08 0.19 0.09 14 35 0.00 -0.00 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.00 15 6 0.01 0.05 -0.14 0.02 -0.17 -0.10 0.02 -0.04 0.01 16 7 0.02 -0.00 0.03 -0.08 -0.01 0.01 -0.00 0.01 -0.00 13 14 15 A A A Frequencies -- 746.1513 831.4630 875.0774 Red. masses -- 1.0927 1.8479 1.2199 Frc consts -- 0.3584 0.7527 0.5504 IR Inten -- 23.3574 0.7631 8.4496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.00 0.00 0.02 -0.14 0.11 0.02 -0.01 2 6 0.03 0.01 -0.01 -0.04 0.12 -0.06 -0.04 0.00 0.01 3 1 0.03 0.02 0.01 -0.03 0.51 0.39 -0.09 -0.01 0.00 4 1 0.04 -0.02 0.00 0.00 -0.39 0.07 -0.07 0.02 0.00 5 6 -0.06 -0.02 -0.00 -0.00 -0.03 0.16 -0.04 -0.01 0.01 6 6 -0.01 -0.01 -0.00 0.03 -0.10 0.02 -0.06 -0.02 -0.00 7 1 0.08 0.02 0.01 0.12 -0.40 -0.25 0.21 0.01 -0.01 8 1 0.05 0.20 0.12 -0.04 0.07 -0.10 0.02 0.42 0.17 9 1 0.16 -0.15 -0.10 -0.03 0.15 -0.06 0.26 -0.30 -0.16 10 1 0.19 0.11 0.46 -0.04 -0.00 0.10 -0.03 0.36 0.07 11 1 0.32 0.02 -0.40 -0.04 0.05 0.16 0.16 -0.30 -0.05 12 1 0.16 0.00 0.38 0.05 -0.06 -0.07 -0.08 -0.08 -0.37 13 1 0.22 0.12 -0.32 0.06 -0.12 -0.12 -0.19 -0.03 0.30 14 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 946.9407 980.3637 1016.8984 Red. masses -- 1.1392 1.1697 1.0496 Frc consts -- 0.6018 0.6624 0.6395 IR Inten -- 3.8599 6.4046 92.4958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 -0.01 0.04 -0.01 -0.01 0.02 0.01 2 6 -0.01 0.02 -0.05 0.01 -0.06 0.03 -0.00 -0.01 -0.01 3 1 0.58 0.31 0.16 0.63 -0.14 -0.19 0.49 0.12 0.03 4 1 -0.41 -0.33 0.04 -0.37 0.11 -0.00 0.83 0.09 -0.06 5 6 0.01 -0.01 -0.03 -0.01 0.04 0.00 0.01 0.02 0.01 6 6 -0.02 0.05 -0.03 0.01 -0.07 0.04 -0.01 -0.01 -0.01 7 1 -0.08 0.29 0.18 0.11 -0.32 -0.20 0.03 0.03 0.02 8 1 0.05 -0.08 0.08 -0.05 0.12 -0.07 0.01 0.02 0.03 9 1 0.03 -0.16 0.04 0.00 0.13 -0.07 0.04 -0.09 -0.02 10 1 0.03 -0.11 -0.00 -0.05 0.19 -0.03 -0.02 0.05 -0.04 11 1 0.04 -0.17 0.02 -0.05 0.20 -0.04 -0.00 -0.08 0.07 12 1 0.00 -0.08 0.04 -0.06 0.21 -0.05 -0.03 0.11 -0.02 13 1 0.03 -0.17 0.09 -0.05 0.19 -0.04 0.02 -0.07 0.04 14 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 15 6 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.02 0.00 0.01 16 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 19 20 21 A A A Frequencies -- 1030.3731 1067.5744 1122.2913 Red. masses -- 2.7947 2.2351 1.4216 Frc consts -- 1.7481 1.5009 1.0549 IR Inten -- 20.5594 9.9175 64.9225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.18 0.11 0.06 -0.16 0.03 0.10 0.08 -0.01 2 6 0.07 -0.16 -0.12 -0.04 0.09 0.07 -0.05 -0.05 -0.02 3 1 -0.36 -0.09 0.07 0.07 0.08 0.03 0.13 0.00 -0.00 4 1 -0.02 -0.56 -0.04 0.01 0.24 0.04 0.11 -0.03 -0.03 5 6 -0.04 0.17 0.08 -0.07 0.20 -0.02 -0.10 -0.04 0.03 6 6 0.03 -0.13 -0.11 0.05 -0.11 -0.09 0.06 0.02 -0.01 7 1 0.01 0.06 0.07 -0.03 -0.03 -0.00 -0.15 0.03 0.02 8 1 0.11 -0.27 0.01 0.07 -0.29 -0.08 0.02 -0.27 -0.10 9 1 0.11 -0.38 -0.04 0.03 -0.18 -0.03 -0.13 0.14 0.12 10 1 -0.06 0.14 0.06 -0.08 0.31 -0.02 0.10 -0.22 0.34 11 1 -0.04 0.04 0.16 -0.07 0.43 -0.14 0.07 0.10 -0.21 12 1 -0.10 0.20 0.08 0.14 -0.48 0.11 0.06 -0.44 -0.21 13 1 -0.00 0.06 0.11 0.04 -0.30 0.12 -0.23 0.47 0.13 14 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 23 24 A A A Frequencies -- 1170.6431 1273.6283 1332.5476 Red. masses -- 2.0876 1.3072 1.3259 Frc consts -- 1.6855 1.2493 1.3871 IR Inten -- 2.1164 11.7364 2.6844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.19 0.02 -0.01 -0.00 0.05 -0.09 0.05 2 6 -0.01 0.01 -0.09 0.02 0.01 0.01 -0.00 0.02 -0.04 3 1 -0.14 0.21 0.17 -0.03 -0.00 -0.00 -0.06 0.16 0.14 4 1 0.17 -0.38 -0.01 -0.01 0.02 0.01 0.03 -0.03 -0.03 5 6 0.00 -0.01 -0.19 -0.12 -0.03 -0.01 0.01 -0.09 0.05 6 6 0.01 -0.02 0.12 0.10 0.03 0.01 -0.02 0.01 -0.05 7 1 0.09 -0.35 -0.20 -0.19 -0.03 -0.01 -0.04 0.18 0.10 8 1 -0.13 0.25 -0.12 0.01 -0.25 -0.17 0.06 0.03 0.10 9 1 -0.05 0.37 -0.05 -0.15 0.20 0.16 -0.03 -0.10 0.03 10 1 0.01 0.13 -0.15 -0.05 0.34 0.17 -0.07 0.19 -0.06 11 1 -0.01 0.16 -0.27 0.16 -0.27 -0.17 -0.12 0.61 -0.17 12 1 -0.02 -0.18 0.10 -0.12 0.50 -0.13 -0.13 0.48 -0.14 13 1 -0.01 -0.02 0.23 0.08 -0.42 0.13 -0.10 0.34 -0.01 14 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 1337.4126 1412.3997 1434.1344 Red. masses -- 1.1027 1.5618 1.2488 Frc consts -- 1.1621 1.8356 1.5133 IR Inten -- 4.9370 1.1210 0.6737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.01 -0.04 0.15 -0.02 -0.00 0.00 -0.00 2 6 -0.02 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.00 0.00 3 1 0.00 0.05 0.03 0.05 -0.15 -0.15 0.01 -0.01 -0.01 4 1 0.01 -0.02 -0.01 0.00 -0.05 0.03 -0.00 0.01 0.00 5 6 0.03 -0.02 0.02 0.03 -0.15 0.03 -0.01 0.03 -0.00 6 6 0.04 0.02 -0.01 -0.00 0.02 -0.03 0.04 -0.13 -0.04 7 1 -0.05 0.04 0.03 -0.04 0.10 0.05 -0.14 0.37 0.40 8 1 0.04 -0.12 -0.04 0.06 0.02 0.10 0.04 0.56 0.06 9 1 -0.07 0.09 0.07 -0.08 -0.03 0.08 -0.32 0.47 0.02 10 1 -0.16 0.62 -0.22 -0.11 0.42 -0.13 0.02 -0.05 0.04 11 1 0.08 -0.36 0.14 -0.08 0.43 -0.14 0.00 -0.05 0.04 12 1 0.05 -0.23 0.15 0.06 -0.42 0.02 -0.00 -0.01 -0.02 13 1 -0.08 0.45 -0.20 0.19 -0.47 0.04 0.02 -0.01 -0.02 14 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1468.2137 1493.3322 1514.5000 Red. masses -- 1.1858 1.0717 1.0554 Frc consts -- 1.5060 1.4081 1.4263 IR Inten -- 0.6561 13.5045 0.9656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.01 0.00 -0.07 -0.00 -0.00 0.02 2 6 0.03 -0.11 -0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 3 1 -0.06 0.37 0.55 0.01 -0.05 -0.08 -0.00 0.01 0.02 4 1 -0.15 0.66 -0.20 0.02 -0.10 0.02 -0.00 0.03 -0.01 5 6 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.01 0.04 0.03 6 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.03 7 1 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.09 -0.19 -0.19 8 1 -0.01 0.01 -0.01 0.03 0.02 0.05 0.23 0.07 0.41 9 1 0.00 0.01 -0.01 -0.04 0.01 0.04 -0.31 -0.06 0.34 10 1 -0.01 0.02 -0.02 -0.09 -0.04 -0.17 -0.19 -0.22 -0.36 11 1 0.00 0.00 -0.02 0.13 0.01 -0.13 0.34 -0.07 -0.29 12 1 0.06 -0.05 0.11 0.31 0.16 0.56 -0.08 -0.04 -0.13 13 1 -0.04 -0.09 0.09 -0.49 -0.03 0.46 0.11 0.01 -0.10 14 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1519.6835 1532.1905 2191.9966 Red. masses -- 1.0410 1.0846 12.7561 Frc consts -- 1.4165 1.5002 36.1117 IR Inten -- 7.5543 6.9861 0.5039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 1 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 4 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 0.01 5 6 -0.02 -0.01 -0.00 0.01 -0.01 -0.07 0.00 0.00 0.00 6 6 -0.05 -0.01 -0.00 0.00 0.01 -0.04 0.00 0.00 -0.00 7 1 0.68 0.19 0.08 0.08 -0.16 -0.19 -0.00 0.00 0.00 8 1 0.12 -0.41 0.24 0.22 0.05 0.39 0.00 -0.00 -0.00 9 1 -0.02 0.43 -0.26 -0.30 -0.06 0.33 -0.00 0.00 0.00 10 1 -0.01 0.03 0.03 0.25 0.16 0.41 -0.00 0.00 -0.00 11 1 0.01 -0.02 -0.03 -0.36 -0.02 0.33 -0.00 -0.00 -0.00 12 1 -0.01 0.02 -0.01 0.05 0.03 0.09 -0.01 -0.02 -0.01 13 1 0.01 -0.03 0.01 -0.08 0.00 0.07 -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 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.68 0.34 0.06 16 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.57 -0.28 -0.05 34 35 36 A A A Frequencies -- 3035.2809 3038.7922 3070.2804 Red. masses -- 1.0616 1.0358 1.0977 Frc consts -- 5.7627 5.6355 6.0965 IR Inten -- 34.2167 42.7499 6.5809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.02 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.07 0.00 -0.00 -0.00 -0.08 -0.02 0.01 6 6 0.00 -0.00 0.01 -0.01 0.04 0.02 0.03 0.01 -0.00 7 1 -0.00 0.05 -0.06 0.04 -0.32 0.38 0.01 -0.03 0.04 8 1 0.00 -0.00 0.00 0.54 0.04 -0.28 -0.20 -0.01 0.11 9 1 -0.04 -0.02 -0.04 -0.42 -0.21 -0.39 -0.15 -0.08 -0.15 10 1 -0.46 -0.05 0.24 -0.01 0.00 0.01 0.67 0.06 -0.38 11 1 0.57 0.28 0.54 -0.00 0.00 -0.00 0.28 0.14 0.29 12 1 0.03 0.01 -0.02 -0.02 -0.00 0.01 -0.03 -0.00 0.02 13 1 -0.07 -0.03 -0.07 0.03 0.01 0.02 -0.22 -0.11 -0.22 14 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 3073.3131 3100.7906 3108.4567 Red. masses -- 1.0640 1.1024 1.1018 Frc consts -- 5.9212 6.2452 6.2724 IR Inten -- 28.5202 28.2889 62.4220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.07 0.03 0.01 -0.00 -0.01 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 6 6 0.01 0.00 0.00 -0.08 -0.02 -0.01 -0.00 0.04 -0.08 7 1 -0.00 0.02 -0.02 -0.02 -0.01 0.01 0.08 -0.56 0.65 8 1 -0.09 -0.01 0.05 0.54 0.03 -0.30 -0.31 -0.01 0.15 9 1 -0.04 -0.02 -0.04 0.42 0.23 0.41 0.25 0.14 0.22 10 1 0.12 0.01 -0.07 0.17 0.01 -0.09 -0.06 -0.01 0.03 11 1 0.13 0.07 0.13 0.10 0.05 0.10 0.04 0.02 0.04 12 1 -0.51 -0.07 0.26 -0.29 -0.04 0.16 0.04 0.00 -0.02 13 1 0.52 0.25 0.51 -0.12 -0.06 -0.13 0.03 0.01 0.03 14 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3112.7493 3269.1807 3385.2534 Red. masses -- 1.1016 1.0539 1.1233 Frc consts -- 6.2887 6.6361 7.5847 IR Inten -- 125.9724 6.2460 0.4981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.01 -0.06 -0.01 -0.01 0.03 -0.10 3 1 0.00 -0.00 0.00 -0.11 0.56 -0.48 0.09 -0.50 0.41 4 1 -0.00 -0.00 -0.01 0.01 0.14 0.64 0.02 0.18 0.73 5 6 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.01 0.02 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.20 0.01 -0.11 0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.12 0.07 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.22 0.02 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.13 0.06 0.13 0.00 0.00 0.01 0.00 -0.00 0.00 12 1 0.65 0.09 -0.35 0.01 0.00 -0.01 -0.00 0.00 0.00 13 1 0.32 0.16 0.34 0.00 -0.00 -0.00 0.01 0.01 0.01 14 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 7 and mass 14.00307 Molecular mass: 161.99184 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1169.628654 2297.759395 3345.673633 X 0.999193 -0.040154 0.000058 Y 0.040154 0.999191 -0.002085 Z 0.000026 0.002086 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07405 0.03769 0.02589 Rotational constants (GHZ): 1.54300 0.78544 0.53943 1 imaginary frequencies ignored. Zero-point vibrational energy 339256.6 (Joules/Mol) 81.08427 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.44 95.10 117.90 147.02 241.90 (Kelvin) 270.38 317.40 348.95 435.72 510.24 654.61 1073.55 1196.29 1259.04 1362.44 1410.52 1463.09 1482.48 1536.00 1614.73 1684.29 1832.47 1917.24 1924.24 2032.13 2063.40 2112.43 2148.57 2179.03 2186.49 2204.48 3153.79 4367.09 4372.14 4417.45 4421.81 4461.35 4472.38 4478.55 4703.62 4870.62 Zero-point correction= 0.129216 (Hartree/Particle) Thermal correction to Energy= 0.138962 Thermal correction to Enthalpy= 0.139906 Thermal correction to Gibbs Free Energy= 0.091750 Sum of electronic and zero-point Energies= -2822.358986 Sum of electronic and thermal Energies= -2822.349240 Sum of electronic and thermal Enthalpies= -2822.348295 Sum of electronic and thermal Free Energies= -2822.396451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.200 30.939 101.353 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.156 Rotational 0.889 2.981 30.576 Vibrational 85.423 24.978 29.621 Vibration 1 0.595 1.979 5.005 Vibration 2 0.597 1.970 4.266 Vibration 3 0.600 1.962 3.844 Vibration 4 0.604 1.947 3.412 Vibration 5 0.625 1.882 2.456 Vibration 6 0.633 1.856 2.248 Vibration 7 0.647 1.810 1.954 Vibration 8 0.659 1.775 1.784 Vibration 9 0.694 1.668 1.401 Vibration 10 0.730 1.566 1.146 Vibration 11 0.813 1.350 0.781 Q Log10(Q) Ln(Q) Total Bot 0.627805D-42 -42.202175 -97.174099 Total V=0 0.171004D+18 17.233007 39.680466 Vib (Bot) 0.721718D-56 -56.141632 -129.270886 Vib (Bot) 1 0.454711D+01 0.657736 1.514492 Vib (Bot) 2 0.312182D+01 0.494409 1.138418 Vib (Bot) 3 0.251244D+01 0.400096 0.921256 Vib (Bot) 4 0.200749D+01 0.302654 0.696886 Vib (Bot) 5 0.119937D+01 0.078953 0.181795 Vib (Bot) 6 0.106581D+01 0.027679 0.063733 Vib (Bot) 7 0.896414D+00 -0.047491 -0.109353 Vib (Bot) 8 0.807522D+00 -0.092846 -0.213785 Vib (Bot) 9 0.626969D+00 -0.202754 -0.466859 Vib (Bot) 10 0.518679D+00 -0.285102 -0.656471 Vib (Bot) 11 0.375388D+00 -0.425519 -0.979794 Vib (V=0) 0.196585D+04 3.293550 7.583679 Vib (V=0) 1 0.507452D+01 0.705395 1.624232 Vib (V=0) 2 0.366161D+01 0.563672 1.297903 Vib (V=0) 3 0.306171D+01 0.485964 1.118974 Vib (V=0) 4 0.256882D+01 0.409734 0.943448 Vib (V=0) 5 0.179942D+01 0.255132 0.587463 Vib (V=0) 6 0.167726D+01 0.224601 0.517163 Vib (V=0) 7 0.152643D+01 0.183677 0.422932 Vib (V=0) 8 0.144979D+01 0.161304 0.371415 Vib (V=0) 9 0.130193D+01 0.114587 0.263847 Vib (V=0) 10 0.122044D+01 0.086515 0.199208 Vib (V=0) 11 0.112523D+01 0.051243 0.117990 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.810389D+08 7.908694 18.210440 Rotational 0.107341D+07 6.030764 13.886347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027009 0.000005018 -0.000037603 2 6 0.000017029 -0.000071971 -0.000036790 3 1 -0.000009152 -0.000016594 0.000007178 4 1 0.000012790 0.000001033 -0.000003466 5 6 -0.000008955 -0.000020042 0.000000919 6 6 0.000007367 0.000023896 0.000007331 7 1 -0.000007105 0.000000231 0.000003273 8 1 0.000008625 0.000004297 0.000010066 9 1 0.000006631 0.000012990 -0.000003888 10 1 -0.000001796 -0.000023495 0.000014002 11 1 0.000000165 -0.000000620 -0.000006857 12 1 0.000028375 0.000002548 0.000020241 13 1 -0.000003606 0.000017425 -0.000006352 14 35 0.000003668 0.000001488 0.000003593 15 6 -0.000079955 0.000154190 0.000131794 16 7 0.000052928 -0.000090395 -0.000103442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154190 RMS 0.000041543 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125758 RMS 0.000022730 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01922 0.00112 0.00185 0.00237 0.00344 Eigenvalues --- 0.00403 0.00668 0.01001 0.01347 0.02114 Eigenvalues --- 0.02870 0.03062 0.03652 0.04039 0.04387 Eigenvalues --- 0.04706 0.04723 0.05976 0.07140 0.07627 Eigenvalues --- 0.08766 0.09119 0.10896 0.12007 0.12517 Eigenvalues --- 0.12999 0.14252 0.16145 0.20912 0.25460 Eigenvalues --- 0.28779 0.30183 0.30435 0.32812 0.33284 Eigenvalues --- 0.33373 0.33565 0.33725 0.34001 0.34552 Eigenvalues --- 0.35608 1.16187 Eigenvectors required to have negative eigenvalues: R8 R7 D6 D10 D2 1 -0.52725 0.50530 0.25676 0.25403 0.24476 D1 D9 D5 R9 R10 1 -0.19692 -0.18764 -0.18492 -0.17068 -0.15774 Angle between quadratic step and forces= 40.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01236226 RMS(Int)= 0.00026477 Iteration 2 RMS(Cart)= 0.00020208 RMS(Int)= 0.00017241 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86093 0.00003 0.00000 0.00011 0.00005 2.86098 R2 2.89429 -0.00002 0.00000 -0.00018 -0.00018 2.89411 R3 2.06767 0.00000 0.00000 -0.00013 -0.00014 2.06753 R4 2.07003 -0.00000 0.00000 -0.00006 -0.00006 2.06998 R5 2.03523 0.00000 0.00000 0.00015 -0.00012 2.03510 R6 2.03169 -0.00002 0.00000 0.00006 0.00009 2.03178 R7 4.51713 0.00001 0.00000 -0.00229 -0.00229 4.51485 R8 4.48721 -0.00001 0.00000 -0.00002 0.00004 4.48724 R9 4.66932 0.00001 0.00000 0.00374 0.00379 4.67311 R10 4.57287 0.00000 0.00000 -0.00877 -0.00875 4.56412 R11 2.89338 0.00004 0.00000 0.00009 0.00009 2.89346 R12 2.07373 -0.00001 0.00000 0.00009 0.00009 2.07383 R13 2.07619 0.00001 0.00000 -0.00004 -0.00004 2.07615 R14 2.07108 -0.00000 0.00000 0.00000 0.00000 2.07108 R15 2.07331 -0.00000 0.00000 0.00001 0.00001 2.07332 R16 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 R17 4.90891 -0.00000 0.00000 0.01310 0.01313 4.92204 R18 2.22229 -0.00000 0.00000 0.00002 0.00002 2.22231 A1 1.97457 0.00000 0.00000 -0.00060 -0.00061 1.97396 A2 1.88935 0.00001 0.00000 -0.00007 -0.00006 1.88928 A3 1.89360 -0.00000 0.00000 0.00025 0.00027 1.89387 A4 1.91720 -0.00001 0.00000 0.00055 0.00054 1.91774 A5 1.92410 -0.00000 0.00000 -0.00022 -0.00022 1.92387 A6 1.86120 -0.00000 0.00000 0.00012 0.00013 1.86134 A7 2.10161 0.00000 0.00000 -0.00016 -0.00023 2.10137 A8 2.11634 -0.00000 0.00000 -0.00017 -0.00012 2.11621 A9 1.75895 -0.00000 0.00000 0.00064 0.00063 1.75958 A10 1.68031 -0.00001 0.00000 0.00091 0.00089 1.68120 A11 2.04064 0.00000 0.00000 -0.00008 -0.00004 2.04060 A12 1.59549 0.00000 0.00000 0.00174 0.00175 1.59724 A13 1.55959 0.00000 0.00000 -0.00069 -0.00069 1.55890 A14 2.84015 0.00002 0.00000 -0.00234 -0.00235 2.83780 A15 1.96981 0.00001 0.00000 0.00031 0.00031 1.97012 A16 1.89472 -0.00001 0.00000 -0.00026 -0.00026 1.89446 A17 1.89714 -0.00001 0.00000 -0.00028 -0.00028 1.89687 A18 1.91996 0.00000 0.00000 -0.00016 -0.00016 1.91980 A19 1.91543 0.00000 0.00000 0.00028 0.00028 1.91572 A20 1.86354 0.00000 0.00000 0.00009 0.00009 1.86363 A21 1.94166 0.00000 0.00000 0.00003 0.00003 1.94169 A22 1.94181 0.00000 0.00000 -0.00005 -0.00005 1.94176 A23 1.94031 0.00001 0.00000 0.00009 0.00009 1.94040 A24 1.87970 -0.00000 0.00000 -0.00007 -0.00007 1.87963 A25 1.87972 -0.00001 0.00000 0.00001 0.00001 1.87973 A26 1.87769 -0.00001 0.00000 -0.00002 -0.00002 1.87767 A27 1.70686 -0.00001 0.00000 -0.00554 -0.00557 1.70129 A28 0.88007 0.00001 0.00000 -0.00160 -0.00163 0.87845 A29 0.76860 -0.00000 0.00000 0.00039 0.00034 0.76894 A30 1.06962 0.00001 0.00000 -0.00364 -0.00372 1.06590 A31 2.66727 -0.00004 0.00000 0.00315 0.00173 2.66900 A32 1.22552 0.00001 0.00000 0.00028 0.00026 1.22577 A33 2.66493 -0.00010 0.00000 -0.03937 -0.03927 2.62566 A34 2.30815 0.00011 0.00000 0.03826 0.03800 2.34615 A35 3.18822 0.00013 0.00000 0.03666 0.03638 3.22460 A36 3.15977 -0.00001 0.00000 -0.02225 -0.02274 3.13702 D1 -3.13957 0.00001 0.00000 0.00956 0.00954 -3.13003 D2 -0.24177 0.00001 0.00000 0.00760 0.00759 -0.23418 D3 1.43143 0.00001 0.00000 0.00713 0.00713 1.43856 D4 -1.66242 0.00001 0.00000 0.01230 0.01232 -1.65010 D5 -1.01056 0.00001 0.00000 0.00981 0.00977 -1.00079 D6 1.88723 0.00001 0.00000 0.00786 0.00782 1.89506 D7 -2.72274 0.00001 0.00000 0.00739 0.00736 -2.71538 D8 0.46659 0.00001 0.00000 0.01255 0.01255 0.47914 D9 1.00279 0.00001 0.00000 0.01005 0.01004 1.01283 D10 -2.38261 0.00001 0.00000 0.00810 0.00809 -2.37452 D11 -0.70940 0.00001 0.00000 0.00763 0.00763 -0.70177 D12 2.47994 0.00001 0.00000 0.01280 0.01282 2.49275 D13 -3.12279 0.00001 0.00000 0.00266 0.00265 -3.12014 D14 -0.98959 0.00002 0.00000 0.00247 0.00246 -0.98713 D15 1.03125 0.00001 0.00000 0.00229 0.00228 1.03353 D16 1.04707 0.00000 0.00000 0.00276 0.00276 1.04983 D17 -3.10293 0.00000 0.00000 0.00257 0.00258 -3.10035 D18 -1.08208 -0.00001 0.00000 0.00239 0.00239 -1.07969 D19 -0.99900 0.00001 0.00000 0.00241 0.00241 -0.99659 D20 1.13419 0.00001 0.00000 0.00222 0.00222 1.13642 D21 -3.12815 0.00000 0.00000 0.00204 0.00204 -3.12611 D22 -0.42525 -0.00001 0.00000 -0.00969 -0.00964 -0.43490 D23 1.73857 -0.00000 0.00000 -0.01012 -0.01010 1.72847 D24 -2.45966 -0.00001 0.00000 -0.01001 -0.01000 -2.46966 D25 -0.23563 -0.00000 0.00000 -0.00565 -0.00563 -0.24126 D26 3.06454 0.00001 0.00000 0.01041 0.01040 3.07494 D27 -3.14005 0.00000 0.00000 0.00354 0.00354 -3.13651 D28 -1.04417 0.00000 0.00000 0.00344 0.00344 -1.04073 D29 1.04825 0.00000 0.00000 0.00344 0.00344 1.05169 D30 1.02418 0.00001 0.00000 0.00378 0.00378 1.02796 D31 3.12006 0.00001 0.00000 0.00368 0.00368 3.12374 D32 -1.07071 0.00001 0.00000 0.00368 0.00368 -1.06702 D33 -1.02122 0.00001 0.00000 0.00360 0.00360 -1.01763 D34 1.07466 0.00001 0.00000 0.00349 0.00349 1.07815 D35 -3.11611 0.00001 0.00000 0.00350 0.00350 -3.11261 D36 0.33004 0.00000 0.00000 0.00780 0.00777 0.33781 D37 0.82194 0.00000 0.00000 0.00954 0.00946 0.83140 D38 -0.00917 0.00001 0.00000 0.00925 0.00924 0.00007 D39 -2.82972 0.00001 0.00000 0.03005 0.03052 -2.79921 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.077234 0.001800 NO RMS Displacement 0.012373 0.001200 NO Predicted change in Energy=-7.487354D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5315 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0769 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0752 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3892 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3745 -DE/DX = 0.0 ! ! R9 R(3,15) 2.4729 -DE/DX = 0.0 ! ! R10 R(4,15) 2.4152 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5312 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(6,7) 1.096 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0972 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0971 -DE/DX = 0.0 ! ! R17 R(12,15) 2.6046 -DE/DX = 0.0 ! ! R18 R(15,16) 1.176 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.0997 -DE/DX = 0.0 ! ! A2 A(2,1,12) 108.248 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.5107 -DE/DX = 0.0 ! ! A4 A(5,1,12) 109.8783 -DE/DX = 0.0 ! ! A5 A(5,1,13) 110.2299 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.6468 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3997 -DE/DX = 0.0 ! ! A8 A(1,2,4) 121.25 -DE/DX = 0.0 ! ! A9 A(1,2,14) 100.8166 -DE/DX = 0.0 ! ! A10 A(1,2,15) 96.3256 -DE/DX = 0.0 ! ! A11 A(3,2,4) 116.9175 -DE/DX = 0.0 ! ! A12 A(3,2,14) 91.5153 -DE/DX = 0.0 ! ! A13 A(4,2,14) 89.3184 -DE/DX = 0.0 ! ! A14 A(14,2,15) 162.5939 -DE/DX = 0.0 ! ! A15 A(1,5,6) 112.8795 -DE/DX = 0.0 ! ! A16 A(1,5,10) 108.5445 -DE/DX = 0.0 ! ! A17 A(1,5,11) 108.6825 -DE/DX = 0.0 ! ! A18 A(6,5,10) 109.9967 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.7625 -DE/DX = 0.0 ! ! A20 A(10,5,11) 106.7782 -DE/DX = 0.0 ! ! A21 A(5,6,7) 111.2507 -DE/DX = 0.0 ! ! A22 A(5,6,8) 111.2545 -DE/DX = 0.0 ! ! A23 A(5,6,9) 111.1768 -DE/DX = 0.0 ! ! A24 A(7,6,8) 107.695 -DE/DX = 0.0 ! ! A25 A(7,6,9) 107.7006 -DE/DX = 0.0 ! ! A26 A(8,6,9) 107.5826 -DE/DX = 0.0 ! ! A27 A(1,12,15) 97.4766 -DE/DX = 0.0 ! ! A28 A(2,15,12) 50.3314 -DE/DX = 0.0 ! ! A29 A(3,15,4) 44.057 -DE/DX = 0.0 ! ! A30 A(3,15,12) 61.0713 -DE/DX = 0.0 ! ! A31 A(3,15,16) 152.9223 -DE/DX = 0.0 ! ! A32 A(4,15,12) 70.2317 -DE/DX = 0.0 ! ! A33 A(4,15,16) 150.4392 -DE/DX = -0.0001 ! ! A34 A(12,15,16) 134.4245 -DE/DX = 0.0001 ! ! A35 L(2,15,16,12,-1) 184.7559 -DE/DX = 0.0001 ! ! A36 L(2,15,16,12,-2) 179.7381 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.3373 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -13.4177 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) 82.4235 -DE/DX = 0.0 ! ! D4 D(5,1,2,15) -94.5437 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -57.3408 -DE/DX = 0.0 ! ! D6 D(12,1,2,4) 108.5788 -DE/DX = 0.0 ! ! D7 D(12,1,2,14) -155.58 -DE/DX = 0.0 ! ! D8 D(12,1,2,15) 27.4528 -DE/DX = 0.0 ! ! D9 D(13,1,2,3) 58.0307 -DE/DX = 0.0 ! ! D10 D(13,1,2,4) -136.0497 -DE/DX = 0.0 ! ! D11 D(13,1,2,14) -40.2085 -DE/DX = 0.0 ! ! D12 D(13,1,2,15) 142.8243 -DE/DX = 0.0 ! ! D13 D(2,1,5,6) -178.7707 -DE/DX = 0.0 ! ! D14 D(2,1,5,10) -56.5585 -DE/DX = 0.0 ! ! D15 D(2,1,5,11) 59.2169 -DE/DX = 0.0 ! ! D16 D(12,1,5,6) 60.1509 -DE/DX = 0.0 ! ! D17 D(12,1,5,10) -177.6369 -DE/DX = 0.0 ! ! D18 D(12,1,5,11) -61.8616 -DE/DX = 0.0 ! ! D19 D(13,1,5,6) -57.1003 -DE/DX = 0.0 ! ! D20 D(13,1,5,10) 65.1119 -DE/DX = 0.0 ! ! D21 D(13,1,5,11) -179.1127 -DE/DX = 0.0 ! ! D22 D(2,1,12,15) -24.9177 -DE/DX = 0.0 ! ! D23 D(5,1,12,15) 99.0339 -DE/DX = 0.0 ! ! D24 D(13,1,12,15) -141.5012 -DE/DX = 0.0 ! ! D25 D(1,2,15,12) -13.8233 -DE/DX = 0.0 ! ! D26 D(14,2,15,12) 176.1809 -DE/DX = 0.0 ! ! D27 D(1,5,6,7) -179.7086 -DE/DX = 0.0 ! ! D28 D(1,5,6,8) -59.6294 -DE/DX = 0.0 ! ! D29 D(1,5,6,9) 60.2575 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 58.8979 -DE/DX = 0.0 ! ! D31 D(10,5,6,8) 178.9771 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -61.1359 -DE/DX = 0.0 ! ! D33 D(11,5,6,7) -58.3058 -DE/DX = 0.0 ! ! D34 D(11,5,6,8) 61.7734 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) -178.3396 -DE/DX = 0.0 ! ! D36 D(1,12,15,2) 19.3553 -DE/DX = 0.0 ! ! D37 D(1,12,15,3) 47.6358 -DE/DX = 0.0 ! ! D38 D(1,12,15,4) 0.0038 -DE/DX = 0.0 ! ! D39 D(1,12,15,16) -160.3828 -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 0.351417D+01 0.893214D+01 0.297944D+02 x 0.197044D+01 0.500836D+01 0.167061D+02 y 0.289511D+01 0.735863D+01 0.245458D+02 z 0.291754D+00 0.741566D+00 0.247360D+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 0.116872D+03 0.173187D+02 0.192696D+02 aniso 0.103876D+03 0.153929D+02 0.171269D+02 xx 0.178872D+03 0.265061D+02 0.294920D+02 yx 0.246674D+02 0.365533D+01 0.406711D+01 yy 0.959524D+02 0.142187D+02 0.158204D+02 zx -0.144656D+01 -0.214358D+00 -0.238505D+00 zy 0.125447D+01 0.185894D+00 0.206835D+00 zz 0.757916D+02 0.112312D+02 0.124963D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02247839 0.04095720 -0.01602989 6 2.20991052 -0.49374553 -1.72349448 1 2.34425023 -2.26320835 -2.72003951 1 3.46774026 0.99005348 -2.30999530 6 0.10290643 2.64683472 1.23720276 6 -2.13472660 3.15545378 2.99956668 1 -1.99658259 5.03158931 3.86582089 1 -3.93458824 3.06551583 1.97437345 1 -2.21510862 1.75893898 4.52988190 1 1.88285732 2.78703744 2.29194837 1 0.17031684 4.09677942 -0.24727730 1 -1.75021669 -0.11449738 -1.14120293 1 -0.11768247 -1.44268639 1.42437957 35 5.28484682 -1.83549741 1.30123092 6 0.23278905 0.80445154 -5.53672419 7 -0.65693194 1.41839744 -7.47838268 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.351417D+01 0.893214D+01 0.297944D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.351417D+01 0.893214D+01 0.297944D+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 0.116872D+03 0.173187D+02 0.192696D+02 aniso 0.103876D+03 0.153929D+02 0.171269D+02 xx 0.118196D+03 0.175148D+02 0.194879D+02 yx -0.227122D+02 -0.336559D+01 -0.374473D+01 yy 0.877103D+02 0.129973D+02 0.144615D+02 zx 0.422043D+02 0.625403D+01 0.695855D+01 zy -0.220494D+02 -0.326739D+01 -0.363546D+01 zz 0.144710D+03 0.214438D+02 0.238594D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C5H9Br1N1(1-)\BESSELMAN\03- Aug-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C5H9NBr(-1) 1-bromobutane and cyanide TS in acetonitrile\\ -1,1\C,-0.0224426215,0.0061764051,-0.0118900835\C,0.4300031151,-1.3477 018067,-0.5161844489\H,0.584145151,-2.1620347551,0.1715812195\H,0.3934 625847,-1.5941639424,-1.5620414541\C,-0.1916645428,1.0390278362,-1.130 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TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 15 minutes 17.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 17.3 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 20:05:10 2020.