Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269297/Gau-45810.inp" -scrdir="/scratch/webmo-1704971/269297/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 45811. 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 11-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) ----------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C7H9N benzyl amine (MeOH) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 C 7 B7 6 A6 5 D5 0 C 1 B8 5 A7 6 D6 0 H 9 B9 1 A8 5 D7 0 H 8 B10 9 A9 1 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 2 B14 1 A13 5 D12 0 H 2 B15 1 A14 5 D13 0 H 3 B16 4 A15 2 D14 0 Variables: B1 1.51146 B2 1.47642 B3 1.01673 B4 1.39509 B5 1.39408 B6 1.3907 B7 1.39434 B8 1.39837 B9 1.08443 B10 1.08387 B11 1.08362 B12 1.08379 B13 1.08487 B14 1.09713 B15 1.09322 B16 1.01649 A1 111.24372 A2 109.60072 A3 120.78173 A4 120.90171 A5 120.02338 A6 119.60152 A7 118.53221 A8 119.38855 A9 119.86472 A10 120.22485 A11 120.12791 A12 119.67545 A13 108.89471 A14 109.48729 A15 106.12725 D1 65.99982 D2 -108.79554 D3 179.43675 D4 0.05593 D5 0.00314 D6 -0.0378 D7 -179.89837 D8 -179.64957 D9 179.81776 D10 -179.90295 D11 -179.77467 D12 16.2079 D13 132.91455 D14 -118.11334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5115 estimate D2E/DX2 ! ! R2 R(1,5) 1.3951 estimate D2E/DX2 ! ! R3 R(1,9) 1.3984 estimate D2E/DX2 ! ! R4 R(2,3) 1.4764 estimate D2E/DX2 ! ! R5 R(2,15) 1.0971 estimate D2E/DX2 ! ! R6 R(2,16) 1.0932 estimate D2E/DX2 ! ! R7 R(3,4) 1.0167 estimate D2E/DX2 ! ! R8 R(3,17) 1.0165 estimate D2E/DX2 ! ! R9 R(5,6) 1.3941 estimate D2E/DX2 ! ! R10 R(5,14) 1.0849 estimate D2E/DX2 ! ! R11 R(6,7) 1.3907 estimate D2E/DX2 ! ! R12 R(6,13) 1.0838 estimate D2E/DX2 ! ! R13 R(7,8) 1.3943 estimate D2E/DX2 ! ! R14 R(7,12) 1.0836 estimate D2E/DX2 ! ! R15 R(8,9) 1.3902 estimate D2E/DX2 ! ! R16 R(8,11) 1.0839 estimate D2E/DX2 ! ! R17 R(9,10) 1.0844 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.7817 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.6839 estimate D2E/DX2 ! ! A3 A(5,1,9) 118.5322 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.2437 estimate D2E/DX2 ! ! A5 A(1,2,15) 108.8947 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.4873 estimate D2E/DX2 ! ! A7 A(3,2,15) 112.8613 estimate D2E/DX2 ! ! A8 A(3,2,16) 107.1905 estimate D2E/DX2 ! ! A9 A(15,2,16) 107.0268 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.6007 estimate D2E/DX2 ! ! A11 A(2,3,17) 109.4668 estimate D2E/DX2 ! ! A12 A(4,3,17) 106.1273 estimate D2E/DX2 ! ! A13 A(1,5,6) 120.9017 estimate D2E/DX2 ! ! A14 A(1,5,14) 119.4226 estimate D2E/DX2 ! ! A15 A(6,5,14) 119.6754 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0234 estimate D2E/DX2 ! ! A17 A(5,6,13) 119.8486 estimate D2E/DX2 ! ! A18 A(7,6,13) 120.1279 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.6015 estimate D2E/DX2 ! ! A20 A(6,7,12) 120.2249 estimate D2E/DX2 ! ! A21 A(8,7,12) 120.1734 estimate D2E/DX2 ! ! A22 A(7,8,9) 120.1307 estimate D2E/DX2 ! ! A23 A(7,8,11) 120.0041 estimate D2E/DX2 ! ! A24 A(9,8,11) 119.8647 estimate D2E/DX2 ! ! A25 A(1,9,8) 120.8104 estimate D2E/DX2 ! ! A26 A(1,9,10) 119.3885 estimate D2E/DX2 ! ! A27 A(8,9,10) 119.8009 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -108.7955 estimate D2E/DX2 ! ! D2 D(5,1,2,15) 16.2079 estimate D2E/DX2 ! ! D3 D(5,1,2,16) 132.9145 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 70.6677 estimate D2E/DX2 ! ! D5 D(9,1,2,15) -164.3289 estimate D2E/DX2 ! ! D6 D(9,1,2,16) -47.6222 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 179.4368 estimate D2E/DX2 ! ! D8 D(2,1,5,14) -0.7322 estimate D2E/DX2 ! ! D9 D(9,1,5,6) -0.0378 estimate D2E/DX2 ! ! D10 D(9,1,5,14) 179.7932 estimate D2E/DX2 ! ! D11 D(2,1,9,8) -179.5143 estimate D2E/DX2 ! ! D12 D(2,1,9,10) 0.6265 estimate D2E/DX2 ! ! D13 D(5,1,9,8) -0.0392 estimate D2E/DX2 ! ! D14 D(5,1,9,10) -179.8984 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 65.9998 estimate D2E/DX2 ! ! D16 D(1,2,3,17) -177.9853 estimate D2E/DX2 ! ! D17 D(15,2,3,4) -56.7495 estimate D2E/DX2 ! ! D18 D(15,2,3,17) 59.2653 estimate D2E/DX2 ! ! D19 D(16,2,3,4) -174.3354 estimate D2E/DX2 ! ! D20 D(16,2,3,17) -58.3206 estimate D2E/DX2 ! ! D21 D(1,5,6,7) 0.0559 estimate D2E/DX2 ! ! D22 D(1,5,6,13) 179.9623 estimate D2E/DX2 ! ! D23 D(14,5,6,7) -179.7747 estimate D2E/DX2 ! ! D24 D(14,5,6,13) 0.1317 estimate D2E/DX2 ! ! D25 D(5,6,7,8) 0.0031 estimate D2E/DX2 ! ! D26 D(5,6,7,12) 179.8178 estimate D2E/DX2 ! ! D27 D(13,6,7,8) -179.9029 estimate D2E/DX2 ! ! D28 D(13,6,7,12) -0.0883 estimate D2E/DX2 ! ! D29 D(6,7,8,9) -0.0794 estimate D2E/DX2 ! ! D30 D(6,7,8,11) 179.668 estimate D2E/DX2 ! ! D31 D(12,7,8,9) -179.8941 estimate D2E/DX2 ! ! D32 D(12,7,8,11) -0.1467 estimate D2E/DX2 ! ! D33 D(7,8,9,1) 0.0981 estimate D2E/DX2 ! ! D34 D(7,8,9,10) 179.9568 estimate D2E/DX2 ! ! D35 D(11,8,9,1) -179.6496 estimate D2E/DX2 ! ! D36 D(11,8,9,10) 0.209 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= 90 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511465 3 7 0 1.376090 0.000000 2.046423 4 1 0 1.835148 0.875006 1.806899 5 6 0 -0.386164 1.134640 -0.713964 6 6 0 -0.375983 1.141220 -2.107994 7 6 0 0.021690 0.006204 -2.806317 8 6 0 0.408689 -1.134348 -2.103789 9 6 0 0.398114 -1.134782 -0.713591 10 1 0 0.699482 -2.025012 -0.172612 11 1 0 0.714665 -2.024324 -2.641475 12 1 0 0.028032 0.006744 -3.889916 13 1 0 -0.679981 2.031909 -2.645442 14 1 0 -0.700913 2.021963 -0.174949 15 1 0 -0.595428 0.850251 1.866747 16 1 0 -0.488432 -0.907499 1.876159 17 1 0 1.344785 -0.033692 3.061867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511465 0.000000 3 N 2.466064 1.476416 0.000000 4 H 2.719979 2.054430 1.016731 0.000000 5 C 1.395090 2.527659 3.465932 3.369924 0.000000 6 C 2.426393 3.813689 4.650948 4.504037 1.394083 7 C 2.806407 4.317840 5.038206 5.032415 2.411981 8 C 2.424809 3.811014 4.409860 4.622312 2.776997 9 C 1.398369 2.529248 3.140357 3.529473 2.401119 10 H 2.149359 2.725081 3.079381 3.690299 3.384537 11 H 3.403824 4.674990 5.148956 5.426750 3.860852 12 H 3.890023 5.401457 6.087481 6.039308 3.395642 13 H 3.404319 4.676633 5.510868 5.242865 2.149890 14 H 2.147142 2.724629 3.651954 3.416846 1.084871 15 H 2.135932 1.097127 2.154552 2.431439 2.604753 16 H 2.140582 1.093216 2.080621 2.929359 3.299928 17 H 3.344340 2.052640 1.016485 1.625156 4.314868 6 7 8 9 10 6 C 0.000000 7 C 1.390705 0.000000 8 C 2.407060 1.394336 0.000000 9 C 2.779168 2.413099 1.390238 0.000000 10 H 3.863593 3.394354 2.146459 1.084431 0.000000 11 H 3.390396 2.151844 1.083875 2.146678 2.468909 12 H 2.150700 1.083618 2.153425 3.395450 4.289198 13 H 1.083786 2.149814 3.391721 3.862935 4.947364 14 H 2.148941 3.392570 3.861856 3.385710 4.282420 15 H 3.991414 4.788609 4.551048 3.403766 3.755386 16 H 4.481447 4.797985 4.086107 2.746711 2.618672 17 H 5.573950 6.015626 5.363928 4.045079 3.852743 11 12 13 14 15 11 H 0.000000 12 H 2.480989 0.000000 13 H 4.289298 2.480180 0.000000 14 H 4.945709 4.288758 2.470601 0.000000 15 H 5.504869 5.851442 4.665116 2.356387 0.000000 16 H 4.806636 5.860904 5.396451 3.582449 1.761028 17 H 6.073531 7.075504 6.398418 4.345984 2.444196 16 17 16 H 0.000000 17 H 2.351622 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441415 0.095416 -0.276968 2 6 0 -1.929044 0.203739 -0.521406 3 7 0 -2.698712 -0.246495 0.655329 4 1 0 -2.536752 0.388945 1.432327 5 6 0 0.339021 1.238950 -0.105141 6 6 0 1.709324 1.141562 0.132035 7 6 0 2.316867 -0.107623 0.199034 8 6 0 1.547489 -1.257783 0.027681 9 6 0 0.181078 -1.154802 -0.207010 10 1 0 -0.412071 -2.052813 -0.340202 11 1 0 2.015181 -2.234498 0.073256 12 1 0 3.382262 -0.187031 0.380294 13 1 0 2.299468 2.041186 0.262408 14 1 0 -0.128451 2.216401 -0.159944 15 1 0 -2.166398 1.233122 -0.817584 16 1 0 -2.209283 -0.442588 -1.357378 17 1 0 -3.692894 -0.194010 0.450170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6924485 1.4581790 1.2006872 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9358862393 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441415 0.095416 -0.276968 2 C 2 1.9255 1.100 -1.929044 0.203739 -0.521406 3 N 3 1.8300 1.100 -2.698712 -0.246495 0.655329 4 H 4 1.4430 1.100 -2.536752 0.388945 1.432327 5 C 5 1.9255 1.100 0.339021 1.238950 -0.105141 6 C 6 1.9255 1.100 1.709324 1.141562 0.132035 7 C 7 1.9255 1.100 2.316867 -0.107623 0.199034 8 C 8 1.9255 1.100 1.547489 -1.257783 0.027681 9 C 9 1.9255 1.100 0.181078 -1.154802 -0.207010 10 H 10 1.4430 1.100 -0.412071 -2.052813 -0.340202 11 H 11 1.4430 1.100 2.015181 -2.234498 0.073256 12 H 12 1.4430 1.100 3.382262 -0.187031 0.380294 13 H 13 1.4430 1.100 2.299468 2.041186 0.262408 14 H 14 1.4430 1.100 -0.128451 2.216401 -0.159944 15 H 15 1.4430 1.100 -2.166398 1.233122 -0.817584 16 H 16 1.4430 1.100 -2.209283 -0.442588 -1.357378 17 H 17 1.4430 1.100 -3.692894 -0.194010 0.450170 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1207 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1209 124. Error on total polarization charges = 0.01595 SCF Done: E(RB3LYP) = -327.016427862 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0045 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.30006 -10.19896 -10.18327 -10.17715 -10.17699 Alpha occ. eigenvalues -- -10.17614 -10.17592 -10.17518 -0.89203 -0.85820 Alpha occ. eigenvalues -- -0.76414 -0.75207 -0.66845 -0.61216 -0.58753 Alpha occ. eigenvalues -- -0.52116 -0.49254 -0.47526 -0.45460 -0.43885 Alpha occ. eigenvalues -- -0.42593 -0.41115 -0.39142 -0.36911 -0.34809 Alpha occ. eigenvalues -- -0.34385 -0.26498 -0.25891 -0.25118 Alpha virt. eigenvalues -- -0.02349 -0.01821 0.00461 0.01674 0.02497 Alpha virt. eigenvalues -- 0.02970 0.04345 0.04827 0.05486 0.06402 Alpha virt. eigenvalues -- 0.06965 0.07732 0.08375 0.09979 0.10668 Alpha virt. eigenvalues -- 0.11620 0.12281 0.12753 0.13046 0.13783 Alpha virt. eigenvalues -- 0.14303 0.14965 0.15771 0.17040 0.17158 Alpha virt. eigenvalues -- 0.17589 0.18005 0.18665 0.19381 0.19601 Alpha virt. eigenvalues -- 0.20390 0.21447 0.21520 0.21848 0.22614 Alpha virt. eigenvalues -- 0.22954 0.23401 0.24156 0.25195 0.25311 Alpha virt. eigenvalues -- 0.26151 0.27165 0.27694 0.28589 0.31084 Alpha virt. eigenvalues -- 0.31705 0.32344 0.33622 0.34305 0.35543 Alpha virt. eigenvalues -- 0.41382 0.46565 0.47992 0.49255 0.50222 Alpha virt. eigenvalues -- 0.50837 0.51504 0.51825 0.52943 0.53068 Alpha virt. eigenvalues -- 0.53579 0.54565 0.54997 0.56053 0.58483 Alpha virt. eigenvalues -- 0.59233 0.60860 0.62445 0.63770 0.63978 Alpha virt. eigenvalues -- 0.64308 0.64777 0.65286 0.67330 0.68333 Alpha virt. eigenvalues -- 0.68611 0.68925 0.70790 0.72661 0.75715 Alpha virt. eigenvalues -- 0.76203 0.76853 0.77171 0.77856 0.80250 Alpha virt. eigenvalues -- 0.80666 0.81530 0.81656 0.82192 0.83337 Alpha virt. eigenvalues -- 0.83637 0.84103 0.85694 0.88397 0.90398 Alpha virt. eigenvalues -- 0.96450 0.98782 0.99972 1.03773 1.05356 Alpha virt. eigenvalues -- 1.08792 1.13127 1.13531 1.15400 1.17843 Alpha virt. eigenvalues -- 1.18887 1.19905 1.22770 1.25142 1.27847 Alpha virt. eigenvalues -- 1.29878 1.30421 1.32135 1.32441 1.33592 Alpha virt. eigenvalues -- 1.35386 1.37439 1.38417 1.39931 1.44276 Alpha virt. eigenvalues -- 1.48060 1.48638 1.51437 1.52921 1.54885 Alpha virt. eigenvalues -- 1.56476 1.59419 1.61201 1.63901 1.67924 Alpha virt. eigenvalues -- 1.68825 1.71638 1.75985 1.77994 1.78837 Alpha virt. eigenvalues -- 1.79329 1.86214 1.91485 1.93056 1.98589 Alpha virt. eigenvalues -- 1.99274 2.02802 2.11288 2.16302 2.21568 Alpha virt. eigenvalues -- 2.23628 2.30152 2.32754 2.33799 2.34514 Alpha virt. eigenvalues -- 2.35995 2.37834 2.46150 2.56585 2.60083 Alpha virt. eigenvalues -- 2.64198 2.65917 2.66668 2.67113 2.71477 Alpha virt. eigenvalues -- 2.72904 2.74605 2.75292 2.77016 2.77442 Alpha virt. eigenvalues -- 2.80990 2.83727 2.84092 2.85645 2.87839 Alpha virt. eigenvalues -- 2.90031 2.95161 2.97022 3.05513 3.07636 Alpha virt. eigenvalues -- 3.09153 3.10773 3.14980 3.16002 3.17359 Alpha virt. eigenvalues -- 3.24842 3.26226 3.29030 3.30157 3.30365 Alpha virt. eigenvalues -- 3.31934 3.34672 3.38661 3.41341 3.42432 Alpha virt. eigenvalues -- 3.43900 3.47182 3.48515 3.51849 3.52646 Alpha virt. eigenvalues -- 3.55085 3.56171 3.59152 3.59872 3.61630 Alpha virt. eigenvalues -- 3.63751 3.65179 3.66887 3.70819 3.73768 Alpha virt. eigenvalues -- 3.75196 3.77525 3.78613 3.84823 3.87172 Alpha virt. eigenvalues -- 3.88532 3.92407 3.93690 3.95608 3.96994 Alpha virt. eigenvalues -- 4.07691 4.09277 4.16289 4.19903 4.30971 Alpha virt. eigenvalues -- 4.53273 4.57586 4.65804 4.80341 4.82682 Alpha virt. eigenvalues -- 4.84399 4.91670 5.00786 5.09651 5.11158 Alpha virt. eigenvalues -- 5.22264 5.28622 5.30338 23.64439 23.92175 Alpha virt. eigenvalues -- 23.99848 24.05159 24.09125 24.11161 24.18413 Alpha virt. eigenvalues -- 35.62550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416372 -0.120215 -0.001630 -0.021012 -0.152738 0.349724 2 C -0.120215 5.456598 0.232935 -0.003415 0.159503 -0.117224 3 N -0.001630 0.232935 6.697530 0.375558 -0.026233 -0.011027 4 H -0.021012 -0.003415 0.375558 0.455791 -0.005843 -0.005768 5 C -0.152738 0.159503 -0.026233 -0.005843 6.122258 -0.083415 6 C 0.349724 -0.117224 -0.011027 -0.005768 -0.083415 5.535852 7 C -0.459368 0.029199 -0.001500 0.000125 0.285910 0.190596 8 C 0.343790 -0.137832 -0.008476 -0.000807 -0.497552 0.361170 9 C 0.040180 0.046129 0.003826 0.011681 0.184805 -0.443618 10 H -0.062565 -0.011937 0.004269 0.000198 0.040473 -0.011345 11 H 0.029776 0.000679 0.000181 -0.000003 -0.011493 0.027997 12 H -0.005049 0.000486 -0.000027 0.000000 0.030861 -0.084500 13 H 0.019795 0.001841 -0.000001 0.000011 -0.065514 0.444016 14 H -0.075843 -0.009979 0.000426 0.000076 0.422507 -0.042258 15 H -0.064679 0.471505 -0.066118 -0.005930 -0.011811 0.030278 16 H -0.027787 0.436164 -0.058920 0.007975 0.029025 -0.005123 17 H 0.015117 -0.059688 0.392128 -0.036571 0.009767 0.001250 7 8 9 10 11 12 1 C -0.459368 0.343790 0.040180 -0.062565 0.029776 -0.005049 2 C 0.029199 -0.137832 0.046129 -0.011937 0.000679 0.000486 3 N -0.001500 -0.008476 0.003826 0.004269 0.000181 -0.000027 4 H 0.000125 -0.000807 0.011681 0.000198 -0.000003 0.000000 5 C 0.285910 -0.497552 0.184805 0.040473 -0.011493 0.030861 6 C 0.190596 0.361170 -0.443618 -0.011345 0.027997 -0.084500 7 C 5.276468 0.178126 0.248736 0.029464 -0.085884 0.456699 8 C 0.178126 5.466790 0.096159 -0.074542 0.457308 -0.087023 9 C 0.248736 0.096159 5.797766 0.425979 -0.077673 0.030215 10 H 0.029464 -0.074542 0.425979 0.562215 -0.005692 -0.000373 11 H -0.085884 0.457308 -0.077673 -0.005692 0.566494 -0.005068 12 H 0.456699 -0.087023 0.030215 -0.000373 -0.005068 0.566400 13 H -0.074568 0.024844 -0.009075 0.000093 -0.000369 -0.005237 14 H 0.026804 -0.006963 0.019399 -0.000349 0.000094 -0.000371 15 H -0.003161 -0.002612 -0.037335 0.000219 0.000022 -0.000002 16 H 0.001425 -0.003869 -0.036814 0.002317 -0.000026 -0.000002 17 H -0.000011 -0.000667 -0.000706 -0.000370 -0.000001 0.000000 13 14 15 16 17 1 C 0.019795 -0.075843 -0.064679 -0.027787 0.015117 2 C 0.001841 -0.009979 0.471505 0.436164 -0.059688 3 N -0.000001 0.000426 -0.066118 -0.058920 0.392128 4 H 0.000011 0.000076 -0.005930 0.007975 -0.036571 5 C -0.065514 0.422507 -0.011811 0.029025 0.009767 6 C 0.444016 -0.042258 0.030278 -0.005123 0.001250 7 C -0.074568 0.026804 -0.003161 0.001425 -0.000011 8 C 0.024844 -0.006963 -0.002612 -0.003869 -0.000667 9 C -0.009075 0.019399 -0.037335 -0.036814 -0.000706 10 H 0.000093 -0.000349 0.000219 0.002317 -0.000370 11 H -0.000369 0.000094 0.000022 -0.000026 -0.000001 12 H -0.005237 -0.000371 -0.000002 -0.000002 0.000000 13 H 0.566071 -0.005523 -0.000060 0.000019 -0.000001 14 H -0.005523 0.564134 0.006310 0.000152 -0.000083 15 H -0.000060 0.006310 0.623354 -0.042752 -0.002366 16 H 0.000019 0.000152 -0.042752 0.581709 -0.005165 17 H -0.000001 -0.000083 -0.002366 -0.005165 0.450623 Mulliken charges: 1 1 C 0.776134 2 C -0.374747 3 N -0.532922 4 H 0.227934 5 C -0.430509 6 C -0.136606 7 C -0.099060 8 C -0.107846 9 C -0.299654 10 H 0.101945 11 H 0.103657 12 H 0.102990 13 H 0.103659 14 H 0.101465 15 H 0.105140 16 H 0.121673 17 H 0.236745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.776134 2 C -0.147933 3 N -0.068243 5 C -0.329044 6 C -0.032947 7 C 0.003931 8 C -0.004189 9 C -0.197709 Electronic spatial extent (au): = 1018.7324 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7837 Y= 1.5586 Z= -0.4356 Tot= 1.7981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3693 YY= -45.9218 ZZ= -51.7626 XY= -3.8312 XZ= 2.2058 YZ= 2.4520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6486 YY= 0.0961 ZZ= -5.7447 XY= -3.8312 XZ= 2.2058 YZ= 2.4520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8222 YYY= 2.6568 ZZZ= 2.3028 XYY= 5.2206 XXY= 8.5961 XXZ= 2.3449 XZZ= -9.1362 YZZ= 2.3297 YYZ= -1.5417 XYZ= -5.1172 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -808.9975 YYYY= -300.9306 ZZZZ= -111.3906 XXXY= -19.6827 XXXZ= 6.6106 YYYX= -7.5623 YYYZ= 4.6818 ZZZX= -6.7291 ZZZY= 5.2896 XXYY= -214.2994 XXZZ= -184.4200 YYZZ= -80.6434 XXYZ= 14.2442 YYXZ= 6.6536 ZZXY= -5.4741 N-N= 3.409358862393D+02 E-N=-1.441360252922D+03 KE= 3.255594729888D+02 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 0.000016828 -0.000009495 -0.000003611 2 6 0.000019285 -0.000013027 0.000009111 3 7 -0.000006737 -0.000031507 0.000005688 4 1 -0.000004145 -0.000014818 -0.000019365 5 6 0.000000520 0.000018643 -0.000018347 6 6 -0.000000532 -0.000020929 0.000001545 7 6 0.000004702 0.000008430 0.000000348 8 6 -0.000002658 -0.000001302 0.000005182 9 6 -0.000025973 0.000047216 0.000019610 10 1 0.000009573 0.000022795 -0.000002207 11 1 0.000007855 0.000004629 -0.000004099 12 1 0.000007348 -0.000007261 -0.000000821 13 1 -0.000000272 0.000000786 0.000002163 14 1 0.000003345 -0.000003736 0.000003233 15 1 -0.000012988 -0.000007467 0.000002462 16 1 -0.000002423 -0.000010703 0.000003614 17 1 -0.000013728 0.000017744 -0.000004506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047216 RMS 0.000013275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064511 RMS 0.000014387 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00614 0.00681 0.01514 0.02136 0.02160 Eigenvalues --- 0.02164 0.02175 0.02182 0.02189 0.02193 Eigenvalues --- 0.02200 0.04381 0.05010 0.06517 0.09773 Eigenvalues --- 0.13164 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21953 0.22000 Eigenvalues --- 0.22000 0.23474 0.24999 0.31204 0.34002 Eigenvalues --- 0.34444 0.34983 0.35412 0.35464 0.35530 Eigenvalues --- 0.35541 0.35561 0.42291 0.42381 0.44864 Eigenvalues --- 0.44904 0.46241 0.46510 0.46858 0.47136 RFO step: Lambda=-2.80456571D-07 EMin= 6.14293667D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093004 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85625 -0.00001 0.00000 -0.00002 -0.00002 2.85624 R2 2.63634 0.00001 0.00000 0.00003 0.00003 2.63637 R3 2.64254 -0.00006 0.00000 -0.00014 -0.00014 2.64239 R4 2.79002 -0.00002 0.00000 -0.00007 -0.00007 2.78995 R5 2.07327 0.00000 0.00000 0.00001 0.00001 2.07328 R6 2.06588 0.00001 0.00000 0.00003 0.00003 2.06591 R7 1.92134 -0.00001 0.00000 -0.00002 -0.00002 1.92133 R8 1.92088 -0.00001 0.00000 -0.00001 -0.00001 1.92087 R9 2.63443 0.00001 0.00000 0.00002 0.00002 2.63445 R10 2.05011 -0.00000 0.00000 -0.00001 -0.00001 2.05010 R11 2.62805 -0.00000 0.00000 -0.00000 -0.00000 2.62805 R12 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R13 2.63491 -0.00002 0.00000 -0.00004 -0.00004 2.63488 R14 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R15 2.62717 -0.00001 0.00000 -0.00003 -0.00003 2.62714 R16 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R17 2.04928 -0.00002 0.00000 -0.00005 -0.00005 2.04923 A1 2.10804 0.00005 0.00000 0.00021 0.00021 2.10825 A2 2.10633 -0.00004 0.00000 -0.00017 -0.00017 2.10616 A3 2.06878 -0.00001 0.00000 -0.00003 -0.00003 2.06874 A4 1.94157 -0.00003 0.00000 -0.00014 -0.00014 1.94143 A5 1.90057 -0.00000 0.00000 -0.00004 -0.00004 1.90053 A6 1.91091 0.00002 0.00000 0.00012 0.00012 1.91104 A7 1.96980 0.00002 0.00000 0.00016 0.00016 1.96996 A8 1.87083 -0.00001 0.00000 -0.00008 -0.00008 1.87075 A9 1.86797 -0.00001 0.00000 -0.00002 -0.00002 1.86795 A10 1.91289 -0.00001 0.00000 -0.00007 -0.00007 1.91282 A11 1.91056 -0.00002 0.00000 -0.00011 -0.00011 1.91045 A12 1.85227 0.00001 0.00000 0.00003 0.00003 1.85230 A13 2.11013 -0.00001 0.00000 -0.00004 -0.00004 2.11010 A14 2.08432 0.00000 0.00000 -0.00001 -0.00001 2.08431 A15 2.08873 0.00001 0.00000 0.00005 0.00005 2.08878 A16 2.09480 0.00000 0.00000 0.00004 0.00004 2.09484 A17 2.09175 -0.00000 0.00000 -0.00003 -0.00003 2.09173 A18 2.09663 -0.00000 0.00000 -0.00001 -0.00001 2.09662 A19 2.08744 -0.00001 0.00000 -0.00004 -0.00004 2.08740 A20 2.09832 0.00002 0.00000 0.00009 0.00009 2.09841 A21 2.09742 -0.00001 0.00000 -0.00005 -0.00005 2.09737 A22 2.09668 -0.00000 0.00000 -0.00003 -0.00003 2.09665 A23 2.09447 -0.00000 0.00000 -0.00001 -0.00001 2.09446 A24 2.09203 0.00001 0.00000 0.00003 0.00003 2.09207 A25 2.10854 0.00003 0.00000 0.00010 0.00010 2.10864 A26 2.08372 -0.00002 0.00000 -0.00010 -0.00010 2.08362 A27 2.09092 -0.00000 0.00000 0.00001 0.00001 2.09093 D1 -1.89884 -0.00001 0.00000 -0.00124 -0.00124 -1.90008 D2 0.28288 -0.00001 0.00000 -0.00116 -0.00116 0.28172 D3 2.31980 -0.00000 0.00000 -0.00113 -0.00113 2.31866 D4 1.23338 -0.00002 0.00000 -0.00136 -0.00136 1.23203 D5 -2.86808 -0.00001 0.00000 -0.00127 -0.00127 -2.86935 D6 -0.83116 -0.00000 0.00000 -0.00125 -0.00125 -0.83241 D7 3.13176 0.00000 0.00000 0.00014 0.00014 3.13190 D8 -0.01278 0.00000 0.00000 0.00001 0.00001 -0.01277 D9 -0.00066 0.00001 0.00000 0.00025 0.00025 -0.00041 D10 3.13798 0.00000 0.00000 0.00012 0.00012 3.13811 D11 -3.13312 0.00000 0.00000 0.00003 0.00003 -3.13308 D12 0.01094 -0.00001 0.00000 -0.00036 -0.00036 0.01058 D13 -0.00068 -0.00000 0.00000 -0.00008 -0.00008 -0.00076 D14 -3.13982 -0.00001 0.00000 -0.00047 -0.00047 -3.14029 D15 1.15191 -0.00002 0.00000 -0.00190 -0.00190 1.15001 D16 -3.10643 -0.00002 0.00000 -0.00197 -0.00197 -3.10840 D17 -0.99047 -0.00001 0.00000 -0.00186 -0.00186 -0.99233 D18 1.03438 -0.00001 0.00000 -0.00193 -0.00193 1.03244 D19 -3.04273 -0.00001 0.00000 -0.00188 -0.00188 -3.04461 D20 -1.01789 -0.00001 0.00000 -0.00195 -0.00195 -1.01983 D21 0.00098 -0.00001 0.00000 -0.00026 -0.00026 0.00071 D22 3.14093 -0.00000 0.00000 -0.00013 -0.00013 3.14080 D23 -3.13766 -0.00000 0.00000 -0.00013 -0.00013 -3.13779 D24 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D25 0.00005 0.00000 0.00000 0.00009 0.00009 0.00015 D26 3.13841 0.00000 0.00000 0.00016 0.00016 3.13857 D27 -3.13990 -0.00000 0.00000 -0.00004 -0.00004 -3.13994 D28 -0.00154 0.00000 0.00000 0.00003 0.00003 -0.00151 D29 -0.00139 0.00000 0.00000 0.00008 0.00008 -0.00131 D30 3.13580 0.00000 0.00000 0.00022 0.00022 3.13601 D31 -3.13974 0.00000 0.00000 0.00001 0.00001 -3.13973 D32 -0.00256 0.00000 0.00000 0.00015 0.00015 -0.00241 D33 0.00171 -0.00000 0.00000 -0.00009 -0.00009 0.00163 D34 3.14084 0.00001 0.00000 0.00030 0.00030 3.14114 D35 -3.13548 -0.00000 0.00000 -0.00022 -0.00022 -3.13570 D36 0.00365 0.00000 0.00000 0.00017 0.00017 0.00381 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004730 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-1.402288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000218 0.000294 0.000115 2 6 0 -0.000261 0.000127 1.511570 3 7 0 1.375854 -0.001334 2.046361 4 1 0 1.836314 0.872503 1.805301 5 6 0 -0.386574 1.134798 -0.713990 6 6 0 -0.376401 1.141157 -2.108030 7 6 0 0.021729 0.006222 -2.806218 8 6 0 0.409095 -1.134080 -2.103523 9 6 0 0.398320 -1.134330 -0.713341 10 1 0 0.700236 -2.024248 -0.172204 11 1 0 0.715628 -2.023946 -2.641076 12 1 0 0.028226 0.006591 -3.889817 13 1 0 -0.680660 2.031686 -2.645592 14 1 0 -0.701560 2.022091 -0.175074 15 1 0 -0.594914 0.850909 1.866891 16 1 0 -0.489514 -0.906939 1.876282 17 1 0 1.344495 -0.033223 3.061855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511455 0.000000 3 N 2.465908 1.476380 0.000000 4 H 2.718878 2.054343 1.016722 0.000000 5 C 1.395104 2.527812 3.466480 3.369993 0.000000 6 C 2.426387 3.813782 4.651306 4.503603 1.394091 7 C 2.806425 4.317848 5.037979 5.030832 2.412014 8 C 2.424795 3.810892 4.409000 4.619766 2.776994 9 C 1.398293 2.529049 3.139301 3.526863 2.401041 10 H 2.149208 2.724681 3.077446 3.686782 3.384414 11 H 3.403802 4.674809 5.147711 5.423617 3.860851 12 H 3.890041 5.401466 6.087231 6.037662 3.395701 13 H 3.404309 4.676769 5.511519 5.243025 2.149879 14 H 2.147146 2.724872 3.653036 3.418222 1.084867 15 H 2.135899 1.097131 2.154636 2.432104 2.604793 16 H 2.140674 1.093230 2.080540 2.929322 3.299818 17 H 3.344194 2.052527 1.016478 1.625162 4.314844 6 7 8 9 10 6 C 0.000000 7 C 1.390702 0.000000 8 C 2.407016 1.394317 0.000000 9 C 2.779063 2.413050 1.390224 0.000000 10 H 3.863464 3.394290 2.146428 1.084406 0.000000 11 H 3.390360 2.151824 1.083876 2.146686 2.468920 12 H 2.150751 1.083619 2.153378 3.395390 4.289120 13 H 1.083784 2.149804 3.391678 3.862829 4.947234 14 H 2.148974 3.392609 3.861850 3.385626 4.282277 15 H 3.991490 4.788705 4.551089 3.403717 3.755243 16 H 4.481320 4.798024 4.086311 2.747017 2.619194 17 H 5.573900 6.015442 5.363580 4.044723 3.852062 11 12 13 14 15 11 H 0.000000 12 H 2.480918 0.000000 13 H 4.289264 2.480247 0.000000 14 H 4.945705 4.288840 2.470625 0.000000 15 H 5.504914 5.851570 4.665200 2.356409 0.000000 16 H 4.806932 5.860929 5.396239 3.582212 1.761031 17 H 6.073045 7.075302 6.398442 4.346075 2.443550 16 17 16 H 0.000000 17 H 2.352138 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441448 0.096049 -0.276880 2 6 0 -1.929061 0.204742 -0.521194 3 7 0 -2.698567 -0.247418 0.654863 4 1 0 -2.535118 0.385802 1.433349 5 6 0 0.339455 1.239218 -0.104627 6 6 0 1.709768 1.141149 0.132258 7 6 0 2.316803 -0.108302 0.198846 8 6 0 1.546902 -1.258055 0.027261 9 6 0 0.180545 -1.154356 -0.207337 10 1 0 -0.413086 -2.052033 -0.340434 11 1 0 2.014135 -2.234996 0.072710 12 1 0 3.382169 -0.188293 0.380025 13 1 0 2.300300 2.040486 0.262848 14 1 0 -0.127649 2.216866 -0.158988 15 1 0 -2.166368 1.234588 -0.815810 16 1 0 -2.209412 -0.440303 -1.358137 17 1 0 -3.692781 -0.192864 0.450437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6926813 1.4583245 1.2007457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9438451165 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441448 0.096049 -0.276880 2 C 2 1.9255 1.100 -1.929061 0.204742 -0.521194 3 N 3 1.8300 1.100 -2.698567 -0.247418 0.654863 4 H 4 1.4430 1.100 -2.535118 0.385802 1.433349 5 C 5 1.9255 1.100 0.339455 1.239218 -0.104627 6 C 6 1.9255 1.100 1.709768 1.141149 0.132258 7 C 7 1.9255 1.100 2.316803 -0.108302 0.198846 8 C 8 1.9255 1.100 1.546902 -1.258055 0.027261 9 C 9 1.9255 1.100 0.180545 -1.154356 -0.207337 10 H 10 1.4430 1.100 -0.413086 -2.052033 -0.340434 11 H 11 1.4430 1.100 2.014135 -2.234996 0.072710 12 H 12 1.4430 1.100 3.382169 -0.188293 0.380025 13 H 13 1.4430 1.100 2.300300 2.040486 0.262848 14 H 14 1.4430 1.100 -0.127649 2.216866 -0.158988 15 H 15 1.4430 1.100 -2.166368 1.234588 -0.815810 16 H 16 1.4430 1.100 -2.209412 -0.440303 -1.358137 17 H 17 1.4430 1.100 -3.692781 -0.192864 0.450437 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000296 -0.000021 0.000093 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1299 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1282 137. Error on total polarization charges = 0.01595 SCF Done: E(RB3LYP) = -327.016428015 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0045 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 0.000003871 0.000011094 0.000000722 2 6 0.000005598 -0.000001945 -0.000007551 3 7 -0.000007994 -0.000018620 0.000013906 4 1 0.000001622 -0.000002610 -0.000010228 5 6 -0.000018232 0.000001276 -0.000006082 6 6 0.000005597 -0.000002197 0.000005140 7 6 0.000000814 0.000005103 -0.000001709 8 6 0.000004250 -0.000004357 -0.000002636 9 6 0.000009298 0.000002496 0.000001209 10 1 0.000000895 0.000000978 0.000000812 11 1 0.000003226 0.000002335 -0.000001177 12 1 0.000002559 0.000001371 0.000000146 13 1 0.000000701 0.000002659 0.000001866 14 1 0.000001556 0.000000185 0.000000142 15 1 -0.000002069 -0.000002714 0.000009186 16 1 -0.000012840 -0.000005944 -0.000009460 17 1 0.000001149 0.000010892 0.000005715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018620 RMS 0.000006463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011799 RMS 0.000004017 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.53D-07 DEPred=-1.40D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.68D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00251 0.00656 0.01525 0.02142 0.02158 Eigenvalues --- 0.02171 0.02178 0.02188 0.02193 0.02196 Eigenvalues --- 0.02301 0.04391 0.05011 0.06526 0.09787 Eigenvalues --- 0.13633 0.15952 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16462 0.21980 0.21994 Eigenvalues --- 0.22173 0.23616 0.25405 0.31208 0.34000 Eigenvalues --- 0.34424 0.35218 0.35413 0.35530 0.35539 Eigenvalues --- 0.35560 0.35666 0.42373 0.43103 0.44881 Eigenvalues --- 0.44982 0.46449 0.46773 0.47118 0.47955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.64964571D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.75360 -1.75360 Iteration 1 RMS(Cart)= 0.00169955 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85624 -0.00000 -0.00003 0.00002 -0.00001 2.85622 R2 2.63637 0.00000 0.00005 -0.00002 0.00003 2.63639 R3 2.64239 0.00000 -0.00025 0.00019 -0.00006 2.64233 R4 2.78995 0.00000 -0.00012 0.00011 -0.00000 2.78995 R5 2.07328 0.00000 0.00001 0.00000 0.00002 2.07329 R6 2.06591 0.00001 0.00005 -0.00000 0.00004 2.06595 R7 1.92133 0.00000 -0.00003 0.00004 0.00001 1.92133 R8 1.92087 0.00000 -0.00002 0.00004 0.00001 1.92088 R9 2.63445 -0.00000 0.00003 -0.00004 -0.00001 2.63444 R10 2.05010 -0.00000 -0.00001 0.00001 -0.00001 2.05010 R11 2.62805 0.00000 -0.00001 0.00001 0.00001 2.62805 R12 2.04806 0.00000 -0.00000 0.00001 0.00000 2.04806 R13 2.63488 0.00000 -0.00006 0.00006 -0.00000 2.63487 R14 2.04774 -0.00000 0.00000 -0.00000 -0.00000 2.04774 R15 2.62714 0.00000 -0.00005 0.00004 -0.00001 2.62714 R16 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R17 2.04923 0.00000 -0.00008 0.00006 -0.00002 2.04921 A1 2.10825 0.00001 0.00036 -0.00019 0.00017 2.10842 A2 2.10616 -0.00001 -0.00030 0.00014 -0.00017 2.10599 A3 2.06874 0.00000 -0.00006 0.00006 -0.00000 2.06874 A4 1.94143 -0.00000 -0.00025 0.00016 -0.00009 1.94134 A5 1.90053 0.00000 -0.00007 0.00009 0.00003 1.90056 A6 1.91104 -0.00000 0.00022 -0.00023 -0.00002 1.91102 A7 1.96996 0.00000 0.00029 -0.00020 0.00008 1.97005 A8 1.87075 0.00001 -0.00014 0.00021 0.00006 1.87081 A9 1.86795 -0.00000 -0.00003 -0.00003 -0.00006 1.86789 A10 1.91282 -0.00000 -0.00013 0.00004 -0.00008 1.91274 A11 1.91045 0.00001 -0.00019 0.00025 0.00006 1.91051 A12 1.85230 -0.00000 0.00005 -0.00005 0.00001 1.85231 A13 2.11010 -0.00000 -0.00007 0.00002 -0.00005 2.11005 A14 2.08431 0.00000 -0.00002 0.00003 0.00002 2.08433 A15 2.08878 0.00000 0.00008 -0.00005 0.00003 2.08881 A16 2.09484 0.00000 0.00007 -0.00003 0.00004 2.09489 A17 2.09173 -0.00000 -0.00005 0.00000 -0.00005 2.09168 A18 2.09662 0.00000 -0.00002 0.00002 0.00000 2.09662 A19 2.08740 0.00000 -0.00006 0.00005 -0.00001 2.08740 A20 2.09841 0.00000 0.00015 -0.00010 0.00005 2.09845 A21 2.09737 -0.00000 -0.00009 0.00005 -0.00004 2.09733 A22 2.09665 -0.00000 -0.00005 0.00001 -0.00004 2.09661 A23 2.09446 0.00000 -0.00001 0.00002 0.00001 2.09447 A24 2.09207 0.00000 0.00006 -0.00003 0.00003 2.09210 A25 2.10864 0.00000 0.00017 -0.00011 0.00006 2.10869 A26 2.08362 -0.00000 -0.00018 0.00010 -0.00008 2.08355 A27 2.09093 0.00000 0.00001 0.00001 0.00002 2.09095 D1 -1.90008 -0.00001 -0.00218 -0.00063 -0.00281 -1.90289 D2 0.28172 -0.00001 -0.00203 -0.00072 -0.00275 0.27897 D3 2.31866 -0.00001 -0.00199 -0.00083 -0.00282 2.31584 D4 1.23203 -0.00001 -0.00238 -0.00033 -0.00271 1.22931 D5 -2.86935 -0.00001 -0.00223 -0.00042 -0.00265 -2.87200 D6 -0.83241 -0.00001 -0.00219 -0.00053 -0.00272 -0.83513 D7 3.13190 0.00000 0.00024 -0.00012 0.00013 3.13203 D8 -0.01277 0.00000 0.00002 0.00022 0.00024 -0.01253 D9 -0.00041 -0.00000 0.00044 -0.00041 0.00003 -0.00038 D10 3.13811 0.00000 0.00022 -0.00008 0.00014 3.13825 D11 -3.13308 -0.00000 0.00006 -0.00019 -0.00013 -3.13321 D12 0.01058 -0.00000 -0.00062 0.00036 -0.00026 0.01032 D13 -0.00076 -0.00000 -0.00014 0.00011 -0.00003 -0.00079 D14 -3.14029 0.00000 -0.00082 0.00065 -0.00016 -3.14045 D15 1.15001 -0.00001 -0.00333 0.00023 -0.00310 1.14692 D16 -3.10840 -0.00001 -0.00345 0.00035 -0.00310 -3.11150 D17 -0.99233 -0.00001 -0.00327 0.00015 -0.00312 -0.99545 D18 1.03244 -0.00001 -0.00339 0.00026 -0.00313 1.02932 D19 -3.04461 -0.00001 -0.00330 0.00017 -0.00313 -3.04774 D20 -1.01983 -0.00001 -0.00342 0.00028 -0.00314 -1.02297 D21 0.00071 0.00000 -0.00046 0.00047 0.00002 0.00073 D22 3.14080 0.00000 -0.00023 0.00023 -0.00000 3.14080 D23 -3.13779 -0.00000 -0.00023 0.00014 -0.00009 -3.13789 D24 0.00230 -0.00000 -0.00000 -0.00011 -0.00011 0.00218 D25 0.00015 -0.00000 0.00016 -0.00022 -0.00006 0.00008 D26 3.13857 -0.00000 0.00028 -0.00032 -0.00004 3.13854 D27 -3.13994 -0.00000 -0.00007 0.00002 -0.00004 -3.13998 D28 -0.00151 -0.00000 0.00005 -0.00007 -0.00002 -0.00153 D29 -0.00131 0.00000 0.00014 -0.00008 0.00006 -0.00124 D30 3.13601 0.00000 0.00038 -0.00027 0.00011 3.13613 D31 -3.13973 0.00000 0.00002 0.00002 0.00004 -3.13970 D32 -0.00241 0.00000 0.00026 -0.00017 0.00009 -0.00233 D33 0.00163 0.00000 -0.00015 0.00014 -0.00002 0.00161 D34 3.14114 -0.00000 0.00053 -0.00041 0.00012 3.14126 D35 -3.13570 0.00000 -0.00039 0.00033 -0.00007 -3.13577 D36 0.00381 -0.00000 0.00029 -0.00022 0.00007 0.00388 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008526 0.001800 NO RMS Displacement 0.001700 0.001200 NO Predicted change in Energy=-1.324831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000398 0.000803 0.000247 2 6 0 -0.000646 0.000568 1.511696 3 7 0 1.375437 -0.003725 2.046548 4 1 0 1.838599 0.867991 1.802987 5 6 0 -0.387494 1.134939 -0.714070 6 6 0 -0.377182 1.141030 -2.108104 7 6 0 0.021793 0.006257 -2.806081 8 6 0 0.409950 -1.133636 -2.103163 9 6 0 0.399029 -1.133609 -0.712985 10 1 0 0.701653 -2.023133 -0.171618 11 1 0 0.717247 -2.023350 -2.640530 12 1 0 0.028369 0.006403 -3.889679 13 1 0 -0.682025 2.031262 -2.645830 14 1 0 -0.703058 2.022132 -0.175333 15 1 0 -0.593661 0.852509 1.867005 16 1 0 -0.491821 -0.905536 1.876287 17 1 0 1.344003 -0.032626 3.062136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511448 0.000000 3 N 2.465824 1.476378 0.000000 4 H 2.717315 2.054288 1.016726 0.000000 5 C 1.395119 2.527940 3.467780 3.370806 0.000000 6 C 2.426361 3.813841 4.652233 4.503429 1.394085 7 C 2.806422 4.317839 5.037902 5.028607 2.412043 8 C 2.424804 3.810802 4.407830 4.615795 2.777036 9 C 1.398261 2.528894 3.137680 3.522625 2.401027 10 H 2.149124 2.724360 3.074451 3.681075 3.384364 11 H 3.403809 4.674676 5.145949 5.418683 3.860892 12 H 3.890037 5.401456 6.087158 6.035373 3.395737 13 H 3.404277 4.676859 5.512960 5.243922 2.149846 14 H 2.147168 2.725100 3.655269 3.421376 1.084864 15 H 2.135919 1.097139 2.154698 2.433152 2.604654 16 H 2.140671 1.093254 2.080602 2.929442 3.299147 17 H 3.344203 2.052571 1.016485 1.625174 4.315208 6 7 8 9 10 6 C 0.000000 7 C 1.390706 0.000000 8 C 2.407011 1.394315 0.000000 9 C 2.779000 2.413017 1.390220 0.000000 10 H 3.863391 3.394265 2.146430 1.084396 0.000000 11 H 3.390361 2.151829 1.083875 2.146702 2.468962 12 H 2.150781 1.083618 2.153354 3.395350 4.289092 13 H 1.083786 2.149811 3.391677 3.862767 4.947162 14 H 2.148986 3.392639 3.861889 3.385612 4.282219 15 H 3.991441 4.788806 4.551290 3.403887 3.755415 16 H 4.480731 4.797889 4.086716 2.747720 2.620557 17 H 5.574166 6.015457 5.363300 4.044339 3.851220 11 12 13 14 15 11 H 0.000000 12 H 2.480891 0.000000 13 H 4.289273 2.480297 0.000000 14 H 4.945744 4.288883 2.470603 0.000000 15 H 5.505172 5.851686 4.665077 2.356084 0.000000 16 H 4.807598 5.860768 5.395415 3.581202 1.761016 17 H 6.072578 7.075320 6.398851 4.346688 2.442610 16 17 16 H 0.000000 17 H 2.353393 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441463 0.097131 -0.276565 2 6 0 -1.929028 0.206736 -0.520721 3 7 0 -2.698612 -0.249183 0.653830 4 1 0 -2.532820 0.379891 1.435181 5 6 0 0.340266 1.239677 -0.103805 6 6 0 1.710544 1.140461 0.132772 7 6 0 2.316728 -0.109451 0.198525 8 6 0 1.545978 -1.258565 0.026483 9 6 0 0.179659 -1.153714 -0.207805 10 1 0 -0.414705 -2.050855 -0.341158 11 1 0 2.012506 -2.235868 0.071381 12 1 0 3.382073 -0.190333 0.379428 13 1 0 2.301722 2.039317 0.263760 14 1 0 -0.126172 2.217680 -0.157424 15 1 0 -2.166231 1.237535 -0.812104 16 1 0 -2.209305 -0.435589 -1.359808 17 1 0 -3.692889 -0.191157 0.450632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6929693 1.4584778 1.2007365 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9494384797 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441463 0.097131 -0.276565 2 C 2 1.9255 1.100 -1.929028 0.206736 -0.520721 3 N 3 1.8300 1.100 -2.698612 -0.249183 0.653830 4 H 4 1.4430 1.100 -2.532820 0.379891 1.435181 5 C 5 1.9255 1.100 0.340266 1.239677 -0.103805 6 C 6 1.9255 1.100 1.710544 1.140461 0.132772 7 C 7 1.9255 1.100 2.316728 -0.109451 0.198525 8 C 8 1.9255 1.100 1.545978 -1.258565 0.026483 9 C 9 1.9255 1.100 0.179659 -1.153714 -0.207805 10 H 10 1.4430 1.100 -0.414705 -2.050855 -0.341158 11 H 11 1.4430 1.100 2.012506 -2.235868 0.071381 12 H 12 1.4430 1.100 3.382073 -0.190333 0.379428 13 H 13 1.4430 1.100 2.301722 2.039317 0.263760 14 H 14 1.4430 1.100 -0.126172 2.217680 -0.157424 15 H 15 1.4430 1.100 -2.166231 1.237535 -0.812104 16 H 16 1.4430 1.100 -2.209305 -0.435589 -1.359808 17 H 17 1.4430 1.100 -3.692889 -0.191157 0.450632 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000563 -0.000021 0.000158 Ang= -0.07 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= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1021 4. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1286 1136. Error on total polarization charges = 0.01595 SCF Done: E(RB3LYP) = -327.016428069 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0045 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 -0.000007212 0.000017955 0.000002210 2 6 0.000000621 0.000013191 -0.000003571 3 7 -0.000008628 -0.000006906 0.000006818 4 1 -0.000004250 0.000003422 0.000002381 5 6 -0.000004312 -0.000013007 0.000012041 6 6 -0.000005554 0.000003878 -0.000005072 7 6 0.000001618 0.000002051 -0.000000786 8 6 0.000002741 0.000005136 0.000000162 9 6 0.000022933 -0.000025397 -0.000010839 10 1 -0.000001811 -0.000005656 -0.000000639 11 1 0.000001345 0.000001549 0.000000358 12 1 0.000002676 0.000008005 -0.000000255 13 1 0.000002369 0.000001454 -0.000000383 14 1 0.000000028 0.000000199 -0.000000572 15 1 0.000006807 -0.000001557 0.000001906 16 1 -0.000009499 -0.000001348 -0.000004778 17 1 0.000000130 -0.000002967 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025397 RMS 0.000007411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030020 RMS 0.000005545 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.38D-08 DEPred=-1.32D-07 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.02D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00182 0.00728 0.01529 0.02141 0.02158 Eigenvalues --- 0.02177 0.02188 0.02188 0.02193 0.02198 Eigenvalues --- 0.02311 0.04391 0.05011 0.06526 0.09787 Eigenvalues --- 0.13671 0.15946 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16496 0.21988 0.22012 Eigenvalues --- 0.22405 0.23623 0.26422 0.31213 0.34014 Eigenvalues --- 0.34418 0.35217 0.35412 0.35530 0.35540 Eigenvalues --- 0.35560 0.35681 0.42375 0.43371 0.44883 Eigenvalues --- 0.44983 0.46522 0.46857 0.47141 0.49249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.32504276D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.34835 -0.34835 0.00000 Iteration 1 RMS(Cart)= 0.00079402 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85622 0.00000 -0.00000 0.00000 -0.00000 2.85622 R2 2.63639 -0.00001 0.00001 -0.00002 -0.00001 2.63638 R3 2.64233 0.00003 -0.00002 0.00006 0.00004 2.64237 R4 2.78995 -0.00000 -0.00000 -0.00002 -0.00003 2.78992 R5 2.07329 -0.00000 0.00001 -0.00002 -0.00001 2.07328 R6 2.06595 0.00000 0.00002 0.00000 0.00002 2.06597 R7 1.92133 0.00000 0.00000 0.00000 0.00000 1.92134 R8 1.92088 -0.00000 0.00000 -0.00001 -0.00000 1.92088 R9 2.63444 0.00000 -0.00000 0.00001 0.00000 2.63444 R10 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R11 2.62805 -0.00000 0.00000 -0.00001 -0.00001 2.62804 R12 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R13 2.63487 0.00001 -0.00000 0.00001 0.00001 2.63488 R14 2.04774 0.00000 -0.00000 0.00000 0.00000 2.04774 R15 2.62714 0.00000 -0.00000 0.00000 0.00000 2.62714 R16 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R17 2.04921 0.00000 -0.00001 0.00001 0.00000 2.04921 A1 2.10842 -0.00002 0.00006 -0.00007 -0.00001 2.10841 A2 2.10599 0.00001 -0.00006 0.00006 0.00000 2.10599 A3 2.06874 0.00000 -0.00000 0.00001 0.00001 2.06875 A4 1.94134 0.00001 -0.00003 0.00004 0.00001 1.94135 A5 1.90056 0.00000 0.00001 0.00002 0.00003 1.90059 A6 1.91102 -0.00001 -0.00001 -0.00003 -0.00004 1.91098 A7 1.97005 -0.00001 0.00003 -0.00003 -0.00000 1.97004 A8 1.87081 0.00000 0.00002 -0.00001 0.00002 1.87082 A9 1.86789 0.00000 -0.00002 0.00001 -0.00002 1.86787 A10 1.91274 -0.00001 -0.00003 -0.00004 -0.00007 1.91267 A11 1.91051 0.00001 0.00002 -0.00000 0.00002 1.91053 A12 1.85231 -0.00000 0.00000 -0.00001 -0.00000 1.85230 A13 2.11005 0.00001 -0.00002 0.00002 0.00001 2.11005 A14 2.08433 -0.00000 0.00001 -0.00001 -0.00000 2.08432 A15 2.08881 -0.00000 0.00001 -0.00002 -0.00001 2.08880 A16 2.09489 -0.00000 0.00002 -0.00002 -0.00000 2.09488 A17 2.09168 0.00000 -0.00002 0.00002 0.00001 2.09168 A18 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A19 2.08740 0.00000 -0.00000 0.00000 0.00000 2.08740 A20 2.09845 -0.00001 0.00002 -0.00003 -0.00002 2.09843 A21 2.09733 0.00000 -0.00001 0.00003 0.00002 2.09735 A22 2.09661 0.00000 -0.00001 0.00003 0.00001 2.09662 A23 2.09447 -0.00000 0.00000 -0.00001 -0.00000 2.09447 A24 2.09210 -0.00000 0.00001 -0.00002 -0.00001 2.09209 A25 2.10869 -0.00001 0.00002 -0.00004 -0.00002 2.10867 A26 2.08355 0.00001 -0.00003 0.00003 0.00001 2.08355 A27 2.09095 0.00000 0.00001 0.00001 0.00002 2.09096 D1 -1.90289 -0.00000 -0.00098 -0.00057 -0.00155 -1.90444 D2 0.27897 -0.00001 -0.00096 -0.00057 -0.00153 0.27744 D3 2.31584 -0.00001 -0.00098 -0.00057 -0.00155 2.31429 D4 1.22931 -0.00000 -0.00094 -0.00049 -0.00143 1.22788 D5 -2.87200 -0.00000 -0.00092 -0.00049 -0.00141 -2.87342 D6 -0.83513 -0.00001 -0.00095 -0.00049 -0.00144 -0.83657 D7 3.13203 0.00000 0.00004 0.00013 0.00018 3.13221 D8 -0.01253 0.00000 0.00008 0.00008 0.00016 -0.01238 D9 -0.00038 0.00000 0.00001 0.00005 0.00006 -0.00031 D10 3.13825 0.00000 0.00005 -0.00001 0.00004 3.13829 D11 -3.13321 -0.00000 -0.00005 -0.00007 -0.00012 -3.13333 D12 0.01032 0.00000 -0.00009 0.00001 -0.00008 0.01024 D13 -0.00079 0.00000 -0.00001 0.00001 -0.00000 -0.00080 D14 -3.14045 0.00000 -0.00006 0.00009 0.00003 -3.14042 D15 1.14692 0.00000 -0.00108 0.00050 -0.00058 1.14633 D16 -3.11150 0.00000 -0.00108 0.00046 -0.00062 -3.11212 D17 -0.99545 -0.00000 -0.00109 0.00046 -0.00062 -0.99608 D18 1.02932 -0.00000 -0.00109 0.00043 -0.00066 1.02866 D19 -3.04774 0.00000 -0.00109 0.00048 -0.00061 -3.04835 D20 -1.02297 0.00000 -0.00109 0.00045 -0.00065 -1.02362 D21 0.00073 -0.00000 0.00001 -0.00010 -0.00009 0.00064 D22 3.14080 0.00000 -0.00000 -0.00000 -0.00000 3.14080 D23 -3.13789 -0.00000 -0.00003 -0.00004 -0.00007 -3.13796 D24 0.00218 0.00000 -0.00004 0.00006 0.00002 0.00220 D25 0.00008 0.00000 -0.00002 0.00008 0.00006 0.00014 D26 3.13854 0.00000 -0.00001 0.00008 0.00007 3.13860 D27 -3.13998 -0.00000 -0.00001 -0.00002 -0.00003 -3.14001 D28 -0.00153 -0.00000 -0.00001 -0.00002 -0.00002 -0.00155 D29 -0.00124 -0.00000 0.00002 -0.00002 -0.00000 -0.00124 D30 3.13613 -0.00000 0.00004 -0.00007 -0.00003 3.13609 D31 -3.13970 -0.00000 0.00001 -0.00002 -0.00001 -3.13971 D32 -0.00233 -0.00000 0.00003 -0.00007 -0.00004 -0.00237 D33 0.00161 0.00000 -0.00001 -0.00002 -0.00003 0.00158 D34 3.14126 -0.00000 0.00004 -0.00010 -0.00006 3.14119 D35 -3.13577 0.00000 -0.00002 0.00003 0.00001 -3.13576 D36 0.00388 -0.00000 0.00002 -0.00005 -0.00003 0.00385 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003504 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-2.162527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000366 0.001064 0.000262 2 6 0 -0.000741 0.000950 1.511709 3 7 0 1.375273 -0.004836 2.046690 4 1 0 1.839556 0.866137 1.802595 5 6 0 -0.387894 1.134975 -0.714164 6 6 0 -0.377675 1.140911 -2.108202 7 6 0 0.021747 0.006233 -2.806068 8 6 0 0.410378 -1.133436 -2.103040 9 6 0 0.399486 -1.133292 -0.712861 10 1 0 0.702422 -2.022658 -0.171406 11 1 0 0.717996 -2.023086 -2.640326 12 1 0 0.028306 0.006295 -3.889667 13 1 0 -0.682860 2.030974 -2.646014 14 1 0 -0.703744 2.022116 -0.175513 15 1 0 -0.592845 0.853556 1.866927 16 1 0 -0.492971 -0.904594 1.876297 17 1 0 1.343725 -0.033029 3.062293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511448 0.000000 3 N 2.465823 1.476365 0.000000 4 H 2.716997 2.054229 1.016728 0.000000 5 C 1.395112 2.527927 3.468464 3.371629 0.000000 6 C 2.426361 3.813836 4.652815 4.503993 1.394087 7 C 2.806422 4.317840 5.037998 5.028285 2.412038 8 C 2.424805 3.810809 4.407382 4.614632 2.777031 9 C 1.398281 2.528912 3.136988 3.521227 2.401042 10 H 2.149146 2.724390 3.073155 3.678980 3.384379 11 H 3.403811 4.674687 5.145237 5.417108 3.860886 12 H 3.890038 5.401457 6.087263 6.035048 3.395727 13 H 3.404278 4.676852 5.513792 5.244955 2.149852 14 H 2.147159 2.725078 3.656369 3.423095 1.084862 15 H 2.135934 1.097134 2.154678 2.433284 2.604465 16 H 2.140650 1.093263 2.080609 2.929437 3.298692 17 H 3.344216 2.052573 1.016484 1.625172 4.315596 6 7 8 9 10 6 C 0.000000 7 C 1.390701 0.000000 8 C 2.407012 1.394321 0.000000 9 C 2.779020 2.413032 1.390222 0.000000 10 H 3.863412 3.394284 2.146442 1.084396 0.000000 11 H 3.390359 2.151830 1.083874 2.146696 2.468969 12 H 2.150766 1.083618 2.153370 3.395369 4.289119 13 H 1.083786 2.149805 3.391678 3.862788 4.947183 14 H 2.148983 3.392630 3.861883 3.385626 4.282233 15 H 3.991306 4.788796 4.551399 3.404055 3.755679 16 H 4.480358 4.797821 4.086995 2.748184 2.621472 17 H 5.574529 6.015550 5.363087 4.044003 3.850546 11 12 13 14 15 11 H 0.000000 12 H 2.480910 0.000000 13 H 4.289270 2.480274 0.000000 14 H 4.945737 4.288866 2.470604 0.000000 15 H 5.505334 5.851671 4.664875 2.355716 0.000000 16 H 4.808050 5.860698 5.394897 3.580501 1.761009 17 H 6.072210 7.075424 6.399369 4.347315 2.442383 16 17 16 H 0.000000 17 H 2.353650 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441456 0.097628 -0.276326 2 6 0 -1.928987 0.207813 -0.520427 3 7 0 -2.698734 -0.250056 0.653241 4 1 0 -2.532476 0.377368 1.435822 5 6 0 0.340669 1.239860 -0.103345 6 6 0 1.710956 1.140137 0.132973 7 6 0 2.316729 -0.109988 0.198348 8 6 0 1.545574 -1.258808 0.026118 9 6 0 0.179259 -1.153464 -0.207981 10 1 0 -0.415413 -2.050371 -0.341540 11 1 0 2.011790 -2.236274 0.070691 12 1 0 3.382069 -0.191249 0.379112 13 1 0 2.302447 2.038763 0.264137 14 1 0 -0.125459 2.218029 -0.156603 15 1 0 -2.166079 1.239123 -0.810064 16 1 0 -2.209218 -0.433040 -1.360666 17 1 0 -3.692997 -0.191021 0.450271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6932320 1.4585054 1.2006797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9499634550 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441456 0.097628 -0.276326 2 C 2 1.9255 1.100 -1.928987 0.207813 -0.520427 3 N 3 1.8300 1.100 -2.698734 -0.250056 0.653241 4 H 4 1.4430 1.100 -2.532476 0.377368 1.435822 5 C 5 1.9255 1.100 0.340669 1.239860 -0.103345 6 C 6 1.9255 1.100 1.710956 1.140137 0.132973 7 C 7 1.9255 1.100 2.316729 -0.109988 0.198348 8 C 8 1.9255 1.100 1.545574 -1.258808 0.026118 9 C 9 1.9255 1.100 0.179259 -1.153464 -0.207981 10 H 10 1.4430 1.100 -0.415413 -2.050371 -0.341540 11 H 11 1.4430 1.100 2.011790 -2.236274 0.070691 12 H 12 1.4430 1.100 3.382069 -0.191249 0.379112 13 H 13 1.4430 1.100 2.302447 2.038763 0.264137 14 H 14 1.4430 1.100 -0.125459 2.218029 -0.156603 15 H 15 1.4430 1.100 -2.166079 1.239123 -0.810064 16 H 16 1.4430 1.100 -2.209218 -0.433040 -1.360666 17 H 17 1.4430 1.100 -3.692997 -0.191021 0.450271 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000280 -0.000001 0.000075 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= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 96. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1113 618. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 361 349. Error on total polarization charges = 0.01595 SCF Done: E(RB3LYP) = -327.016428060 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0045 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 -0.000005780 0.000010730 -0.000000691 2 6 0.000000430 0.000003546 -0.000000630 3 7 -0.000004088 -0.000000236 0.000001458 4 1 -0.000001605 0.000002917 0.000006934 5 6 -0.000007978 -0.000012082 0.000009550 6 6 0.000001833 0.000005133 -0.000005647 7 6 -0.000000100 0.000002430 -0.000000860 8 6 0.000001716 0.000003752 0.000003708 9 6 0.000015134 -0.000015008 -0.000009673 10 1 -0.000000559 -0.000002532 -0.000001507 11 1 0.000002714 0.000001217 -0.000000600 12 1 0.000002739 0.000005311 -0.000000156 13 1 0.000001572 0.000001192 0.000000329 14 1 -0.000000006 0.000000518 0.000000216 15 1 0.000003716 -0.000000199 -0.000002748 16 1 -0.000008996 0.000000218 -0.000001326 17 1 -0.000000743 -0.000006906 0.000001645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015134 RMS 0.000005242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017912 RMS 0.000003798 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 8.74D-09 DEPred=-2.16D-08 R=-4.04D-01 Trust test=-4.04D-01 RLast= 3.97D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00084 0.00797 0.01516 0.02137 0.02158 Eigenvalues --- 0.02178 0.02188 0.02191 0.02196 0.02234 Eigenvalues --- 0.02325 0.04414 0.05011 0.06536 0.09813 Eigenvalues --- 0.13665 0.15982 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16276 0.16430 0.21961 0.22022 Eigenvalues --- 0.22263 0.23609 0.25564 0.31228 0.33991 Eigenvalues --- 0.34410 0.35382 0.35436 0.35538 0.35544 Eigenvalues --- 0.35560 0.35705 0.42372 0.43186 0.44877 Eigenvalues --- 0.44988 0.46354 0.46688 0.47087 0.47790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.07227986D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00187188 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85622 0.00000 -0.00000 0.00001 0.00001 2.85624 R2 2.63638 -0.00001 -0.00003 -0.00001 -0.00004 2.63634 R3 2.64237 0.00002 0.00007 -0.00000 0.00007 2.64244 R4 2.78992 0.00000 -0.00005 0.00002 -0.00003 2.78990 R5 2.07328 -0.00000 -0.00002 -0.00000 -0.00002 2.07326 R6 2.06597 0.00000 0.00003 0.00000 0.00004 2.06601 R7 1.92134 0.00000 0.00001 0.00000 0.00001 1.92135 R8 1.92088 0.00000 -0.00000 0.00000 -0.00000 1.92088 R9 2.63444 0.00000 0.00001 0.00001 0.00002 2.63447 R10 2.05009 0.00000 -0.00001 0.00000 -0.00000 2.05009 R11 2.62804 -0.00000 -0.00002 -0.00000 -0.00002 2.62802 R12 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R13 2.63488 0.00001 0.00002 0.00000 0.00002 2.63491 R14 2.04774 -0.00000 0.00000 -0.00000 0.00000 2.04774 R15 2.62714 -0.00000 0.00001 -0.00002 -0.00001 2.62713 R16 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R17 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 A1 2.10841 -0.00001 -0.00002 0.00000 -0.00002 2.10839 A2 2.10599 0.00001 0.00001 0.00000 0.00001 2.10600 A3 2.06875 0.00000 0.00001 -0.00001 0.00001 2.06876 A4 1.94135 0.00001 0.00002 0.00006 0.00008 1.94143 A5 1.90059 -0.00000 0.00005 -0.00005 -0.00000 1.90059 A6 1.91098 -0.00001 -0.00007 -0.00000 -0.00008 1.91090 A7 1.97004 -0.00000 -0.00001 0.00003 0.00002 1.97006 A8 1.87082 0.00000 0.00003 -0.00000 0.00003 1.87085 A9 1.86787 0.00000 -0.00003 -0.00002 -0.00005 1.86782 A10 1.91267 0.00000 -0.00014 0.00008 -0.00006 1.91261 A11 1.91053 0.00000 0.00004 0.00000 0.00004 1.91057 A12 1.85230 -0.00000 -0.00001 0.00000 -0.00001 1.85229 A13 2.11005 0.00000 0.00001 0.00001 0.00002 2.11007 A14 2.08432 -0.00000 -0.00000 -0.00000 -0.00001 2.08432 A15 2.08880 -0.00000 -0.00001 -0.00000 -0.00001 2.08879 A16 2.09488 -0.00000 -0.00001 -0.00001 -0.00001 2.09487 A17 2.09168 0.00000 0.00001 0.00000 0.00001 2.09170 A18 2.09662 0.00000 -0.00000 0.00000 0.00000 2.09662 A19 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08739 A20 2.09843 -0.00000 -0.00004 0.00001 -0.00003 2.09841 A21 2.09735 0.00000 0.00004 -0.00001 0.00003 2.09738 A22 2.09662 0.00000 0.00003 0.00001 0.00003 2.09665 A23 2.09447 -0.00000 -0.00001 -0.00000 -0.00001 2.09446 A24 2.09209 -0.00000 -0.00002 -0.00000 -0.00002 2.09207 A25 2.10867 -0.00001 -0.00005 0.00000 -0.00005 2.10862 A26 2.08355 0.00000 0.00002 -0.00000 0.00001 2.08357 A27 2.09096 0.00000 0.00003 -0.00000 0.00003 2.09100 D1 -1.90444 -0.00000 -0.00310 -0.00061 -0.00371 -1.90815 D2 0.27744 -0.00000 -0.00306 -0.00058 -0.00363 0.27381 D3 2.31429 -0.00001 -0.00311 -0.00064 -0.00374 2.31055 D4 1.22788 -0.00000 -0.00287 -0.00057 -0.00344 1.22444 D5 -2.87342 -0.00000 -0.00282 -0.00054 -0.00336 -2.87678 D6 -0.83657 -0.00001 -0.00287 -0.00060 -0.00347 -0.84004 D7 3.13221 0.00000 0.00036 -0.00004 0.00031 3.13252 D8 -0.01238 0.00000 0.00032 0.00006 0.00038 -0.01200 D9 -0.00031 -0.00000 0.00013 -0.00008 0.00005 -0.00026 D10 3.13829 0.00000 0.00009 0.00003 0.00011 3.13840 D11 -3.13333 -0.00000 -0.00024 -0.00004 -0.00028 -3.13361 D12 0.01024 0.00000 -0.00016 -0.00006 -0.00023 0.01001 D13 -0.00080 -0.00000 -0.00001 -0.00001 -0.00001 -0.00081 D14 -3.14042 0.00000 0.00006 -0.00003 0.00004 -3.14038 D15 1.14633 0.00000 -0.00117 0.00069 -0.00048 1.14586 D16 -3.11212 0.00000 -0.00124 0.00074 -0.00050 -3.11261 D17 -0.99608 0.00000 -0.00125 0.00070 -0.00055 -0.99662 D18 1.02866 0.00000 -0.00132 0.00075 -0.00057 1.02809 D19 -3.04835 0.00000 -0.00122 0.00071 -0.00051 -3.04886 D20 -1.02362 0.00000 -0.00129 0.00076 -0.00053 -1.02415 D21 0.00064 0.00000 -0.00018 0.00014 -0.00005 0.00059 D22 3.14080 0.00000 -0.00000 0.00003 0.00003 3.14083 D23 -3.13796 0.00000 -0.00014 0.00003 -0.00011 -3.13807 D24 0.00220 -0.00000 0.00004 -0.00007 -0.00004 0.00216 D25 0.00014 -0.00000 0.00012 -0.00011 0.00001 0.00015 D26 3.13860 -0.00000 0.00014 -0.00007 0.00007 3.13867 D27 -3.14001 -0.00000 -0.00006 -0.00000 -0.00007 -3.14008 D28 -0.00155 0.00000 -0.00004 0.00004 -0.00001 -0.00156 D29 -0.00124 -0.00000 -0.00000 0.00002 0.00002 -0.00122 D30 3.13609 -0.00000 -0.00007 0.00007 0.00000 3.13610 D31 -3.13971 -0.00000 -0.00002 -0.00002 -0.00004 -3.13974 D32 -0.00237 -0.00000 -0.00008 0.00003 -0.00006 -0.00242 D33 0.00158 0.00000 -0.00006 0.00003 -0.00002 0.00156 D34 3.14119 -0.00000 -0.00013 0.00005 -0.00007 3.14112 D35 -3.13576 0.00000 0.00001 -0.00001 -0.00000 -3.13576 D36 0.00385 -0.00000 -0.00006 0.00001 -0.00005 0.00380 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007537 0.001800 NO RMS Displacement 0.001872 0.001200 NO Predicted change in Energy=-4.036161D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000283 0.001728 0.000249 2 6 0 -0.000888 0.001954 1.511703 3 7 0 1.374968 -0.007369 2.047000 4 1 0 1.841720 0.862148 1.802400 5 6 0 -0.388893 1.135064 -0.714464 6 6 0 -0.378839 1.140620 -2.108516 7 6 0 0.021568 0.006124 -2.806089 8 6 0 0.411335 -1.132987 -2.102762 9 6 0 0.400571 -1.132501 -0.712588 10 1 0 0.704326 -2.021446 -0.170908 11 1 0 0.719731 -2.022501 -2.639828 12 1 0 0.028060 0.005923 -3.889689 13 1 0 -0.684851 2.030264 -2.646553 14 1 0 -0.705415 2.022099 -0.176037 15 1 0 -0.590835 0.856157 1.866635 16 1 0 -0.495631 -0.902223 1.876344 17 1 0 1.343151 -0.034773 3.062616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511455 0.000000 3 N 2.465885 1.476350 0.000000 4 H 2.716809 2.054177 1.016734 0.000000 5 C 1.395092 2.527906 3.470165 3.374125 0.000000 6 C 2.426370 3.813843 4.654249 4.505962 1.394099 7 C 2.806426 4.317853 5.038289 5.028310 2.412028 8 C 2.424801 3.810823 4.406374 4.612684 2.777011 9 C 1.398318 2.528958 3.135394 3.518622 2.401064 10 H 2.149186 2.724456 3.070080 3.674606 3.384396 11 H 3.403810 4.674711 5.143584 5.414190 3.860866 12 H 3.890043 5.401471 6.087579 6.035094 3.395711 13 H 3.404284 4.676852 5.515817 5.247975 2.149870 14 H 2.147135 2.725034 3.659048 3.427477 1.084860 15 H 2.135930 1.097122 2.154666 2.433410 2.603967 16 H 2.140614 1.093284 2.080631 2.929451 3.297608 17 H 3.344285 2.052589 1.016483 1.625172 4.316808 6 7 8 9 10 6 C 0.000000 7 C 1.390689 0.000000 8 C 2.407010 1.394332 0.000000 9 C 2.779061 2.413060 1.390216 0.000000 10 H 3.863449 3.394316 2.146453 1.084392 0.000000 11 H 3.390352 2.151835 1.083874 2.146676 2.468968 12 H 2.150739 1.083619 2.153399 3.395401 4.289160 13 H 1.083786 2.149796 3.391679 3.862829 4.947220 14 H 2.148983 3.392614 3.861860 3.385645 4.282249 15 H 3.990951 4.788731 4.551609 3.404414 3.756278 16 H 4.479504 4.797683 4.087679 2.749322 2.623699 17 H 5.575608 6.015809 5.362414 4.042972 3.848461 11 12 13 14 15 11 H 0.000000 12 H 2.480941 0.000000 13 H 4.289265 2.480238 0.000000 14 H 4.945715 4.288840 2.470615 0.000000 15 H 5.505675 5.851597 4.664358 2.354795 0.000000 16 H 4.809151 5.860555 5.393689 3.578817 1.760982 17 H 6.071045 7.075709 6.400920 4.349278 2.442217 16 17 16 H 0.000000 17 H 2.353897 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441414 0.098821 -0.275760 2 6 0 -1.928875 0.210401 -0.519695 3 7 0 -2.699066 -0.252082 0.651853 4 1 0 -2.532446 0.371839 1.437160 5 6 0 0.341676 1.240296 -0.102297 6 6 0 1.711975 1.139346 0.133504 7 6 0 2.316757 -0.111297 0.197921 8 6 0 1.544612 -1.259397 0.025241 9 6 0 0.178314 -1.152854 -0.208376 10 1 0 -0.417110 -2.049195 -0.342355 11 1 0 2.010062 -2.237262 0.069072 12 1 0 3.382083 -0.193497 0.378344 13 1 0 2.304220 2.037413 0.265082 14 1 0 -0.123699 2.218866 -0.154704 15 1 0 -2.165629 1.242930 -0.805189 16 1 0 -2.209024 -0.426916 -1.362674 17 1 0 -3.693272 -0.191493 0.449069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6938884 1.4585343 1.2005165 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9494753885 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441414 0.098821 -0.275760 2 C 2 1.9255 1.100 -1.928875 0.210401 -0.519695 3 N 3 1.8300 1.100 -2.699066 -0.252082 0.651853 4 H 4 1.4430 1.100 -2.532446 0.371839 1.437160 5 C 5 1.9255 1.100 0.341676 1.240296 -0.102297 6 C 6 1.9255 1.100 1.711975 1.139346 0.133504 7 C 7 1.9255 1.100 2.316757 -0.111297 0.197921 8 C 8 1.9255 1.100 1.544612 -1.259397 0.025241 9 C 9 1.9255 1.100 0.178314 -1.152854 -0.208376 10 H 10 1.4430 1.100 -0.417110 -2.049195 -0.342355 11 H 11 1.4430 1.100 2.010062 -2.237262 0.069072 12 H 12 1.4430 1.100 3.382083 -0.193497 0.378344 13 H 13 1.4430 1.100 2.304220 2.037413 0.265082 14 H 14 1.4430 1.100 -0.123699 2.218866 -0.154704 15 H 15 1.4430 1.100 -2.165629 1.242930 -0.805189 16 H 16 1.4430 1.100 -2.209024 -0.426916 -1.362674 17 H 17 1.4430 1.100 -3.693272 -0.191493 0.449069 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000662 0.000004 0.000181 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= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 744 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1084 60. Error on total polarization charges = 0.01595 SCF Done: E(RB3LYP) = -327.016428024 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0045 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 -0.000000772 -0.000002943 -0.000005257 2 6 0.000004371 -0.000011050 0.000005742 3 7 -0.000003111 0.000008397 -0.000007960 4 1 -0.000001896 -0.000000347 0.000011592 5 6 -0.000005924 -0.000003915 0.000001999 6 6 0.000004002 0.000001150 -0.000003051 7 6 0.000000872 0.000005666 -0.000001272 8 6 0.000002027 -0.000001128 0.000005426 9 6 0.000000118 0.000004586 -0.000004661 10 1 0.000002386 0.000001652 -0.000001528 11 1 0.000003405 0.000001359 -0.000002038 12 1 0.000003314 0.000000961 -0.000000087 13 1 0.000001078 0.000001635 0.000001667 14 1 -0.000000386 0.000000573 0.000001071 15 1 -0.000001332 0.000002670 -0.000006687 16 1 -0.000004165 0.000003136 0.000004898 17 1 -0.000003988 -0.000012401 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012401 RMS 0.000004448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008403 RMS 0.000002626 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 3.68D-08 DEPred=-4.04D-08 R=-9.12D-01 Trust test=-9.12D-01 RLast= 8.85D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 Eigenvalues --- 0.00049 0.00696 0.01514 0.02135 0.02158 Eigenvalues --- 0.02177 0.02188 0.02192 0.02198 0.02282 Eigenvalues --- 0.02297 0.04422 0.05010 0.06526 0.09804 Eigenvalues --- 0.13816 0.15955 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.16288 0.16723 0.21767 0.22027 Eigenvalues --- 0.22206 0.23642 0.25977 0.31247 0.34014 Eigenvalues --- 0.34424 0.35349 0.35424 0.35538 0.35540 Eigenvalues --- 0.35561 0.35669 0.42376 0.43622 0.44888 Eigenvalues --- 0.44994 0.46434 0.46675 0.47044 0.48575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.03188849D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.16554 -1.16554 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00227306 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85624 0.00001 0.00002 0.00002 0.00003 2.85627 R2 2.63634 -0.00000 -0.00004 -0.00000 -0.00004 2.63630 R3 2.64244 -0.00000 0.00008 -0.00001 0.00008 2.64252 R4 2.78990 -0.00000 -0.00003 -0.00002 -0.00005 2.78985 R5 2.07326 0.00000 -0.00003 0.00000 -0.00002 2.07324 R6 2.06601 -0.00000 0.00005 -0.00001 0.00004 2.06604 R7 1.92135 -0.00000 0.00001 -0.00001 0.00001 1.92135 R8 1.92088 -0.00000 -0.00000 -0.00000 -0.00001 1.92087 R9 2.63447 0.00000 0.00003 0.00000 0.00003 2.63449 R10 2.05009 0.00000 -0.00001 0.00000 -0.00000 2.05009 R11 2.62802 -0.00000 -0.00002 -0.00000 -0.00003 2.62800 R12 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R13 2.63491 0.00000 0.00003 0.00000 0.00003 2.63494 R14 2.04774 -0.00000 0.00000 -0.00000 0.00000 2.04774 R15 2.62713 -0.00000 -0.00001 -0.00001 -0.00002 2.62711 R16 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R17 2.04920 -0.00000 -0.00001 0.00000 -0.00001 2.04920 A1 2.10839 0.00000 -0.00002 -0.00000 -0.00002 2.10837 A2 2.10600 -0.00000 0.00001 0.00001 0.00002 2.10602 A3 2.06876 -0.00000 0.00001 -0.00000 0.00000 2.06876 A4 1.94143 0.00001 0.00009 0.00004 0.00013 1.94157 A5 1.90059 -0.00001 -0.00000 -0.00002 -0.00002 1.90057 A6 1.91090 0.00000 -0.00009 0.00002 -0.00008 1.91082 A7 1.97006 0.00000 0.00002 0.00001 0.00003 1.97008 A8 1.87085 -0.00000 0.00003 -0.00004 -0.00001 1.87084 A9 1.86782 0.00000 -0.00006 -0.00001 -0.00007 1.86776 A10 1.91261 0.00001 -0.00007 0.00005 -0.00002 1.91258 A11 1.91057 -0.00000 0.00005 -0.00002 0.00003 1.91060 A12 1.85229 -0.00000 -0.00001 0.00001 0.00001 1.85230 A13 2.11007 -0.00000 0.00002 0.00000 0.00003 2.11010 A14 2.08432 0.00000 -0.00001 0.00000 -0.00001 2.08431 A15 2.08879 -0.00000 -0.00002 -0.00000 -0.00002 2.08877 A16 2.09487 -0.00000 -0.00002 -0.00000 -0.00002 2.09485 A17 2.09170 -0.00000 0.00002 -0.00001 0.00001 2.09171 A18 2.09662 0.00000 0.00000 0.00001 0.00001 2.09663 A19 2.08739 -0.00000 -0.00000 -0.00000 -0.00000 2.08739 A20 2.09841 0.00000 -0.00003 0.00001 -0.00002 2.09838 A21 2.09738 -0.00000 0.00004 -0.00001 0.00003 2.09741 A22 2.09665 -0.00000 0.00004 -0.00000 0.00004 2.09669 A23 2.09446 -0.00000 -0.00001 -0.00000 -0.00001 2.09445 A24 2.09207 0.00000 -0.00003 0.00000 -0.00002 2.09204 A25 2.10862 0.00000 -0.00005 0.00001 -0.00005 2.10857 A26 2.08357 -0.00000 0.00002 -0.00000 0.00001 2.08358 A27 2.09100 -0.00000 0.00004 -0.00000 0.00003 2.09103 D1 -1.90815 -0.00000 -0.00432 -0.00018 -0.00450 -1.91266 D2 0.27381 -0.00000 -0.00424 -0.00016 -0.00439 0.26942 D3 2.31055 -0.00000 -0.00436 -0.00016 -0.00453 2.30602 D4 1.22444 -0.00000 -0.00401 -0.00014 -0.00415 1.22029 D5 -2.87678 -0.00000 -0.00392 -0.00012 -0.00404 -2.88082 D6 -0.84004 -0.00000 -0.00405 -0.00012 -0.00417 -0.84421 D7 3.13252 0.00000 0.00036 0.00004 0.00041 3.13293 D8 -0.01200 0.00000 0.00044 0.00003 0.00047 -0.01152 D9 -0.00026 -0.00000 0.00006 0.00000 0.00006 -0.00020 D10 3.13840 0.00000 0.00013 -0.00001 0.00013 3.13853 D11 -3.13361 -0.00000 -0.00032 -0.00004 -0.00036 -3.13397 D12 0.01001 -0.00000 -0.00026 -0.00006 -0.00033 0.00968 D13 -0.00081 -0.00000 -0.00002 -0.00000 -0.00002 -0.00083 D14 -3.14038 -0.00000 0.00004 -0.00003 0.00002 -3.14036 D15 1.14586 0.00000 -0.00056 0.00100 0.00045 1.14631 D16 -3.11261 0.00001 -0.00058 0.00104 0.00046 -3.11215 D17 -0.99662 0.00000 -0.00064 0.00099 0.00035 -0.99627 D18 1.02809 0.00001 -0.00066 0.00103 0.00037 1.02846 D19 -3.04886 0.00001 -0.00059 0.00102 0.00043 -3.04844 D20 -1.02415 0.00001 -0.00062 0.00106 0.00044 -1.02371 D21 0.00059 0.00000 -0.00006 -0.00001 -0.00007 0.00053 D22 3.14083 0.00000 0.00003 0.00000 0.00003 3.14086 D23 -3.13807 0.00000 -0.00013 0.00000 -0.00013 -3.13820 D24 0.00216 -0.00000 -0.00004 0.00001 -0.00003 0.00213 D25 0.00015 -0.00000 0.00001 0.00001 0.00003 0.00018 D26 3.13867 -0.00000 0.00008 -0.00000 0.00008 3.13875 D27 -3.14008 -0.00000 -0.00008 0.00000 -0.00007 -3.14015 D28 -0.00156 0.00000 -0.00001 -0.00001 -0.00002 -0.00158 D29 -0.00122 0.00000 0.00003 -0.00001 0.00002 -0.00120 D30 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D31 -3.13974 -0.00000 -0.00004 0.00001 -0.00004 -3.13978 D32 -0.00242 0.00000 -0.00007 0.00001 -0.00006 -0.00248 D33 0.00156 0.00000 -0.00002 0.00000 -0.00002 0.00154 D34 3.14112 0.00000 -0.00009 0.00003 -0.00006 3.14107 D35 -3.13576 0.00000 -0.00000 0.00001 0.00000 -3.13575 D36 0.00380 0.00000 -0.00006 0.00003 -0.00003 0.00377 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008195 0.001800 NO RMS Displacement 0.002273 0.001200 NO Predicted change in Energy=-4.015976D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000127 0.002588 0.000179 2 6 0 -0.000972 0.003279 1.511651 3 7 0 1.374664 -0.010311 2.047347 4 1 0 1.844129 0.857812 1.802971 5 6 0 -0.390075 1.135199 -0.714911 6 6 0 -0.380287 1.140238 -2.108982 7 6 0 0.021283 0.005933 -2.806172 8 6 0 0.412449 -1.132474 -2.102451 9 6 0 0.401902 -1.131510 -0.712286 10 1 0 0.706693 -2.019916 -0.170313 11 1 0 0.721751 -2.021849 -2.639229 12 1 0 0.027640 0.005358 -3.889772 13 1 0 -0.687322 2.029353 -2.647308 14 1 0 -0.707394 2.022126 -0.176778 15 1 0 -0.588313 0.859416 1.866203 16 1 0 -0.498724 -0.899219 1.876416 17 1 0 1.342495 -0.037744 3.062947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511473 0.000000 3 N 2.465991 1.476323 0.000000 4 H 2.717121 2.054140 1.016737 0.000000 5 C 1.395070 2.527889 3.472256 3.377623 0.000000 6 C 2.426381 3.813861 4.656037 4.509010 1.394114 7 C 2.806434 4.317881 5.038705 5.029181 2.412018 8 C 2.424796 3.810850 4.405216 4.611211 2.776986 9 C 1.398360 2.529021 3.133516 3.516238 2.401083 10 H 2.149229 2.724538 3.066384 3.670003 3.384411 11 H 3.403810 4.674748 5.141650 5.411591 3.860843 12 H 3.890051 5.401499 6.088029 6.036028 3.395699 13 H 3.404291 4.676857 5.518315 5.252213 2.149890 14 H 2.147108 2.724990 3.662308 3.432974 1.084859 15 H 2.135922 1.097109 2.154651 2.433265 2.603364 16 H 2.140589 1.093303 2.080615 2.929421 3.296306 17 H 3.344370 2.052585 1.016480 1.625176 4.318542 6 7 8 9 10 6 C 0.000000 7 C 1.390676 0.000000 8 C 2.407009 1.394348 0.000000 9 C 2.779104 2.413091 1.390205 0.000000 10 H 3.863488 3.394349 2.146460 1.084388 0.000000 11 H 3.390346 2.151842 1.083875 2.146653 2.468963 12 H 2.150714 1.083619 2.153429 3.395432 4.289199 13 H 1.083786 2.149788 3.391683 3.862871 4.947258 14 H 2.148985 3.392597 3.861834 3.385664 4.282264 15 H 3.990518 4.788646 4.551853 3.404837 3.756993 16 H 4.478482 4.797534 4.088523 2.750720 2.626422 17 H 5.577138 6.016151 5.361414 4.041463 3.845416 11 12 13 14 15 11 H 0.000000 12 H 2.480971 0.000000 13 H 4.289264 2.480210 0.000000 14 H 4.945690 4.288817 2.470622 0.000000 15 H 5.506076 5.851501 4.663726 2.353688 0.000000 16 H 4.810499 5.860396 5.392233 3.576787 1.760945 17 H 6.069333 7.076087 6.403129 4.352118 2.442358 16 17 16 H 0.000000 17 H 2.353738 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441342 0.100268 -0.275031 2 6 0 -1.928725 0.213547 -0.518769 3 7 0 -2.699506 -0.254468 0.650157 4 1 0 -2.533260 0.365728 1.438492 5 6 0 0.342930 1.240818 -0.101018 6 6 0 1.713247 1.138374 0.134125 7 6 0 2.316819 -0.112896 0.197392 8 6 0 1.543460 -1.260121 0.024195 9 6 0 0.177183 -1.152111 -0.208809 10 1 0 -0.419165 -2.047764 -0.343245 11 1 0 2.007974 -2.238472 0.067123 12 1 0 3.382130 -0.196253 0.377372 13 1 0 2.306409 2.035765 0.266179 14 1 0 -0.121523 2.219879 -0.152408 15 1 0 -2.165036 1.247530 -0.799279 16 1 0 -2.208798 -0.419488 -1.365019 17 1 0 -3.693612 -0.192921 0.447184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6947672 1.4585357 1.2002859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9474839122 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441342 0.100268 -0.275031 2 C 2 1.9255 1.100 -1.928725 0.213547 -0.518769 3 N 3 1.8300 1.100 -2.699506 -0.254468 0.650157 4 H 4 1.4430 1.100 -2.533260 0.365728 1.438492 5 C 5 1.9255 1.100 0.342930 1.240818 -0.101018 6 C 6 1.9255 1.100 1.713247 1.138374 0.134125 7 C 7 1.9255 1.100 2.316819 -0.112896 0.197392 8 C 8 1.9255 1.100 1.543460 -1.260121 0.024195 9 C 9 1.9255 1.100 0.177183 -1.152111 -0.208809 10 H 10 1.4430 1.100 -0.419165 -2.047764 -0.343245 11 H 11 1.4430 1.100 2.007974 -2.238472 0.067123 12 H 12 1.4430 1.100 3.382130 -0.196253 0.377372 13 H 13 1.4430 1.100 2.306409 2.035765 0.266179 14 H 14 1.4430 1.100 -0.121523 2.219879 -0.152408 15 H 15 1.4430 1.100 -2.165036 1.247530 -0.799279 16 H 16 1.4430 1.100 -2.208798 -0.419488 -1.365019 17 H 17 1.4430 1.100 -3.693612 -0.192921 0.447184 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000791 0.000011 0.000220 Ang= -0.09 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 917 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 908 422. Error on total polarization charges = 0.01595 SCF Done: E(RB3LYP) = -327.016427982 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0045 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 0.000003928 -0.000015810 -0.000008501 2 6 0.000009091 -0.000024037 0.000010866 3 7 -0.000002039 0.000013794 -0.000013519 4 1 -0.000001069 -0.000004261 0.000013080 5 6 -0.000005227 0.000005080 -0.000006676 6 6 0.000008207 -0.000003255 0.000000558 7 6 0.000000487 0.000007713 -0.000001404 8 6 0.000002099 -0.000005115 0.000005242 9 6 -0.000014486 0.000024238 0.000002845 10 1 0.000004973 0.000006399 -0.000001371 11 1 0.000004367 0.000002143 -0.000003188 12 1 0.000004013 -0.000002974 -0.000000118 13 1 0.000000604 0.000002044 0.000002550 14 1 -0.000000423 0.000000032 0.000001844 15 1 -0.000007007 0.000004044 -0.000009363 16 1 -0.000000956 0.000004223 0.000008429 17 1 -0.000006562 -0.000014259 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024238 RMS 0.000008185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025703 RMS 0.000005447 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 4.18D-08 DEPred=-4.02D-08 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.06D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 Eigenvalues --- 0.00029 0.00466 0.01518 0.02135 0.02158 Eigenvalues --- 0.02177 0.02188 0.02192 0.02199 0.02284 Eigenvalues --- 0.02351 0.04426 0.05009 0.06519 0.09807 Eigenvalues --- 0.13909 0.15952 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.16270 0.16927 0.21824 0.22028 Eigenvalues --- 0.22365 0.23655 0.27869 0.31237 0.34072 Eigenvalues --- 0.34433 0.35359 0.35423 0.35537 0.35540 Eigenvalues --- 0.35561 0.35743 0.42382 0.43918 0.44896 Eigenvalues --- 0.44996 0.46572 0.46844 0.47077 0.53612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-9.72165454D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.36388 -1.36388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00310377 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85627 0.00001 0.00005 0.00001 0.00006 2.85633 R2 2.63630 0.00001 -0.00006 0.00001 -0.00005 2.63625 R3 2.64252 -0.00003 0.00011 -0.00004 0.00007 2.64259 R4 2.78985 -0.00000 -0.00007 -0.00001 -0.00008 2.78977 R5 2.07324 0.00000 -0.00003 0.00001 -0.00002 2.07322 R6 2.06604 -0.00000 0.00005 -0.00001 0.00004 2.06608 R7 1.92135 -0.00000 0.00001 -0.00001 -0.00000 1.92135 R8 1.92087 -0.00000 -0.00001 -0.00000 -0.00001 1.92086 R9 2.63449 0.00000 0.00004 0.00000 0.00004 2.63453 R10 2.05009 0.00000 -0.00000 0.00000 -0.00000 2.05008 R11 2.62800 0.00000 -0.00003 0.00000 -0.00003 2.62796 R12 2.04806 -0.00000 -0.00000 0.00000 -0.00000 2.04806 R13 2.63494 -0.00000 0.00004 -0.00000 0.00004 2.63497 R14 2.04774 -0.00000 0.00000 -0.00000 0.00000 2.04774 R15 2.62711 -0.00001 -0.00003 -0.00001 -0.00003 2.62708 R16 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R17 2.04920 -0.00000 -0.00001 -0.00000 -0.00001 2.04918 A1 2.10837 0.00002 -0.00003 0.00003 0.00001 2.10838 A2 2.10602 -0.00001 0.00002 -0.00002 -0.00000 2.10602 A3 2.06876 -0.00000 0.00001 -0.00001 -0.00000 2.06876 A4 1.94157 0.00000 0.00018 0.00003 0.00021 1.94178 A5 1.90057 -0.00001 -0.00003 -0.00004 -0.00007 1.90050 A6 1.91082 0.00001 -0.00010 0.00002 -0.00008 1.91074 A7 1.97008 0.00001 0.00004 0.00003 0.00007 1.97015 A8 1.87084 -0.00001 -0.00001 -0.00003 -0.00005 1.87079 A9 1.86776 -0.00000 -0.00009 -0.00001 -0.00010 1.86766 A10 1.91258 0.00001 -0.00003 0.00008 0.00005 1.91264 A11 1.91060 -0.00001 0.00005 -0.00002 0.00003 1.91063 A12 1.85230 -0.00000 0.00001 0.00002 0.00003 1.85233 A13 2.11010 -0.00000 0.00004 -0.00001 0.00003 2.11013 A14 2.08431 0.00000 -0.00001 0.00000 -0.00001 2.08430 A15 2.08877 0.00000 -0.00003 0.00001 -0.00002 2.08875 A16 2.09485 0.00000 -0.00002 0.00001 -0.00001 2.09484 A17 2.09171 -0.00000 0.00001 -0.00001 0.00000 2.09171 A18 2.09663 0.00000 0.00001 0.00000 0.00001 2.09664 A19 2.08739 -0.00000 -0.00001 -0.00001 -0.00001 2.08738 A20 2.09838 0.00001 -0.00003 0.00003 -0.00000 2.09838 A21 2.09741 -0.00000 0.00004 -0.00002 0.00002 2.09743 A22 2.09669 -0.00000 0.00005 -0.00001 0.00004 2.09673 A23 2.09445 -0.00000 -0.00002 -0.00000 -0.00002 2.09443 A24 2.09204 0.00000 -0.00003 0.00001 -0.00002 2.09202 A25 2.10857 0.00001 -0.00006 0.00003 -0.00004 2.10854 A26 2.08358 -0.00001 0.00002 -0.00002 -0.00000 2.08358 A27 2.09103 -0.00000 0.00004 -0.00001 0.00004 2.09106 D1 -1.91266 -0.00000 -0.00614 0.00008 -0.00606 -1.91872 D2 0.26942 0.00000 -0.00599 0.00011 -0.00588 0.26354 D3 2.30602 -0.00000 -0.00617 0.00009 -0.00608 2.29994 D4 1.22029 -0.00000 -0.00566 0.00006 -0.00560 1.21470 D5 -2.88082 0.00000 -0.00551 0.00009 -0.00541 -2.88623 D6 -0.84421 -0.00000 -0.00569 0.00007 -0.00562 -0.84983 D7 3.13293 -0.00000 0.00055 -0.00003 0.00052 3.13345 D8 -0.01152 0.00000 0.00064 -0.00001 0.00063 -0.01089 D9 -0.00020 -0.00000 0.00008 -0.00001 0.00007 -0.00013 D10 3.13853 0.00000 0.00017 0.00000 0.00018 3.13871 D11 -3.13397 -0.00000 -0.00050 0.00000 -0.00049 -3.13447 D12 0.00968 -0.00000 -0.00045 -0.00007 -0.00052 0.00916 D13 -0.00083 -0.00000 -0.00002 -0.00001 -0.00004 -0.00087 D14 -3.14036 -0.00000 0.00002 -0.00009 -0.00006 -3.14043 D15 1.14631 0.00000 0.00061 0.00085 0.00146 1.14777 D16 -3.11215 0.00000 0.00063 0.00091 0.00154 -3.11060 D17 -0.99627 0.00000 0.00048 0.00086 0.00134 -0.99493 D18 1.02846 0.00001 0.00050 0.00092 0.00142 1.02988 D19 -3.04844 0.00001 0.00058 0.00088 0.00146 -3.04698 D20 -1.02371 0.00001 0.00060 0.00094 0.00154 -1.02217 D21 0.00053 0.00000 -0.00009 0.00004 -0.00005 0.00048 D22 3.14086 -0.00000 0.00005 0.00001 0.00005 3.14091 D23 -3.13820 0.00000 -0.00018 0.00003 -0.00015 -3.13835 D24 0.00213 -0.00000 -0.00004 -0.00001 -0.00005 0.00208 D25 0.00018 -0.00000 0.00004 -0.00004 -0.00001 0.00017 D26 3.13875 -0.00000 0.00011 -0.00003 0.00007 3.13883 D27 -3.14015 -0.00000 -0.00010 -0.00001 -0.00011 -3.14026 D28 -0.00158 0.00000 -0.00003 0.00001 -0.00002 -0.00160 D29 -0.00120 0.00000 0.00002 0.00002 0.00004 -0.00117 D30 3.13609 0.00000 -0.00001 0.00005 0.00004 3.13612 D31 -3.13978 0.00000 -0.00005 0.00000 -0.00004 -3.13982 D32 -0.00248 0.00000 -0.00008 0.00004 -0.00005 -0.00253 D33 0.00154 0.00000 -0.00003 0.00001 -0.00001 0.00153 D34 3.14107 0.00000 -0.00008 0.00009 0.00001 3.14108 D35 -3.13575 -0.00000 0.00001 -0.00002 -0.00001 -3.13577 D36 0.00377 0.00000 -0.00004 0.00005 0.00001 0.00378 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010308 0.001800 NO RMS Displacement 0.003104 0.001200 NO Predicted change in Energy=-4.860918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000097 0.003813 0.000042 2 6 0 -0.001006 0.005145 1.511546 3 7 0 1.374313 -0.014184 2.047761 4 1 0 1.847221 0.852357 1.804415 5 6 0 -0.391671 1.135420 -0.715592 6 6 0 -0.382256 1.139701 -2.109689 7 6 0 0.020832 0.005619 -2.806330 8 6 0 0.413899 -1.131805 -2.102038 9 6 0 0.403686 -1.130111 -0.711888 10 1 0 0.709963 -2.017733 -0.169481 11 1 0 0.724432 -2.021007 -2.638396 12 1 0 0.026976 0.004466 -3.889931 13 1 0 -0.690678 2.028086 -2.648427 14 1 0 -0.710048 2.022225 -0.177884 15 1 0 -0.584855 0.863876 1.865562 16 1 0 -0.502774 -0.895064 1.876528 17 1 0 1.341660 -0.042525 3.063315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511505 0.000000 3 N 2.466160 1.476280 0.000000 4 H 2.718024 2.054138 1.016736 0.000000 5 C 1.395044 2.527900 3.475112 3.382779 0.000000 6 C 2.426397 3.813910 4.658473 4.513684 1.394136 7 C 2.806449 4.317931 5.039296 5.031066 2.412011 8 C 2.424789 3.810877 4.403669 4.609954 2.776956 9 C 1.398397 2.529079 3.130986 3.513652 2.401091 10 H 2.149255 2.724585 3.061329 3.664292 3.384406 11 H 3.403808 4.674780 5.139042 5.408830 3.860815 12 H 3.890066 5.401550 6.088666 6.038028 3.395697 13 H 3.404297 4.676891 5.521706 5.258428 2.149909 14 H 2.147079 2.724981 3.666745 3.440600 1.084857 15 H 2.135894 1.097098 2.154652 2.432872 2.602578 16 H 2.140574 1.093325 2.080559 2.929361 3.294585 17 H 3.344484 2.052562 1.016473 1.625187 4.321125 6 7 8 9 10 6 C 0.000000 7 C 1.390658 0.000000 8 C 2.407002 1.394368 0.000000 9 C 2.779137 2.413120 1.390188 0.000000 10 H 3.863514 3.394381 2.146461 1.084381 0.000000 11 H 3.390334 2.151852 1.083878 2.146627 2.468959 12 H 2.150696 1.083619 2.153459 3.395458 4.289232 13 H 1.083785 2.149779 3.391687 3.862904 4.947284 14 H 2.148992 3.392582 3.861803 3.385674 4.282261 15 H 3.989956 4.788532 4.552153 3.405355 3.757875 16 H 4.477133 4.797348 4.089660 2.752601 2.630071 17 H 5.579382 6.016613 5.359863 4.039157 3.840763 11 12 13 14 15 11 H 0.000000 12 H 2.480993 0.000000 13 H 4.289264 2.480201 0.000000 14 H 4.945662 4.288805 2.470626 0.000000 15 H 5.506579 5.851378 4.662905 2.352258 0.000000 16 H 4.812309 5.860191 5.390299 3.574093 1.760888 17 H 6.066701 7.076597 6.406389 4.356382 2.442874 16 17 16 H 0.000000 17 H 2.353130 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441227 0.102242 -0.274030 2 6 0 -1.928515 0.217797 -0.517479 3 7 0 -2.700111 -0.257623 0.647861 4 1 0 -2.535071 0.357965 1.440052 5 6 0 0.344670 1.241533 -0.099297 6 6 0 1.715004 1.137033 0.134964 7 6 0 2.316920 -0.115094 0.196659 8 6 0 1.541892 -1.261114 0.022788 9 6 0 0.175648 -1.151072 -0.209361 10 1 0 -0.421991 -2.045777 -0.344313 11 1 0 2.005113 -2.240131 0.064527 12 1 0 3.382211 -0.200057 0.376015 13 1 0 2.309422 2.033500 0.267645 14 1 0 -0.118514 2.221264 -0.149319 15 1 0 -2.164191 1.253702 -0.791308 16 1 0 -2.208509 -0.409458 -1.368075 17 1 0 -3.694056 -0.195595 0.444281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6960214 1.4585173 1.1999547 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9441170653 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441227 0.102242 -0.274030 2 C 2 1.9255 1.100 -1.928515 0.217797 -0.517479 3 N 3 1.8300 1.100 -2.700111 -0.257623 0.647861 4 H 4 1.4430 1.100 -2.535071 0.357965 1.440052 5 C 5 1.9255 1.100 0.344670 1.241533 -0.099297 6 C 6 1.9255 1.100 1.715004 1.137033 0.134964 7 C 7 1.9255 1.100 2.316920 -0.115094 0.196659 8 C 8 1.9255 1.100 1.541892 -1.261114 0.022788 9 C 9 1.9255 1.100 0.175648 -1.151072 -0.209361 10 H 10 1.4430 1.100 -0.421991 -2.045777 -0.344313 11 H 11 1.4430 1.100 2.005113 -2.240131 0.064527 12 H 12 1.4430 1.100 3.382211 -0.200057 0.376015 13 H 13 1.4430 1.100 2.309422 2.033500 0.267645 14 H 14 1.4430 1.100 -0.118514 2.221264 -0.149319 15 H 15 1.4430 1.100 -2.164191 1.253702 -0.791308 16 H 16 1.4430 1.100 -2.208509 -0.409458 -1.368075 17 H 17 1.4430 1.100 -3.694056 -0.195595 0.444281 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001060 0.000020 0.000302 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= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 726 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1284 1147. Error on total polarization charges = 0.01594 SCF Done: E(RB3LYP) = -327.016427925 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0045 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 0.000008676 -0.000024567 -0.000009948 2 6 0.000013330 -0.000030280 0.000013740 3 7 -0.000003608 0.000013845 -0.000014461 4 1 -0.000001422 -0.000007965 0.000010460 5 6 -0.000002531 0.000013979 -0.000014531 6 6 0.000008540 -0.000007423 0.000005205 7 6 0.000001912 0.000008203 -0.000001233 8 6 0.000002010 -0.000007572 0.000002459 9 6 -0.000025026 0.000037691 0.000009943 10 1 0.000006507 0.000009577 -0.000001026 11 1 0.000004660 0.000002889 -0.000003771 12 1 0.000004569 -0.000005339 -0.000000151 13 1 0.000000534 0.000002490 0.000002904 14 1 -0.000000385 -0.000000664 0.000002334 15 1 -0.000011401 0.000003907 -0.000008553 16 1 0.000002061 0.000003492 0.000009276 17 1 -0.000008427 -0.000012264 -0.000002645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037691 RMS 0.000011117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041423 RMS 0.000007902 Search for a local minimum. Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 5.73D-08 DEPred=-4.86D-08 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.47D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00025 0.00314 0.01518 0.02134 0.02158 Eigenvalues --- 0.02177 0.02188 0.02192 0.02200 0.02276 Eigenvalues --- 0.02369 0.04414 0.05007 0.06514 0.09810 Eigenvalues --- 0.13909 0.15954 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16232 0.16856 0.21852 0.22026 Eigenvalues --- 0.22444 0.23652 0.28814 0.31211 0.34097 Eigenvalues --- 0.34426 0.35382 0.35427 0.35538 0.35541 Eigenvalues --- 0.35561 0.35830 0.42382 0.43937 0.44895 Eigenvalues --- 0.44996 0.46574 0.46889 0.47113 0.57683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.82892500D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.55479 -0.55479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00169611 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85633 0.00001 0.00003 0.00002 0.00005 2.85638 R2 2.63625 0.00001 -0.00003 0.00001 -0.00001 2.63624 R3 2.64259 -0.00004 0.00004 -0.00004 -0.00000 2.64258 R4 2.78977 -0.00001 -0.00004 -0.00002 -0.00007 2.78970 R5 2.07322 0.00001 -0.00001 0.00001 0.00000 2.07322 R6 2.06608 -0.00000 0.00002 -0.00001 0.00001 2.06610 R7 1.92135 -0.00001 -0.00000 -0.00001 -0.00001 1.92134 R8 1.92086 -0.00000 -0.00001 -0.00001 -0.00001 1.92084 R9 2.63453 -0.00000 0.00002 -0.00000 0.00002 2.63455 R10 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R11 2.62796 0.00000 -0.00002 0.00000 -0.00001 2.62795 R12 2.04806 -0.00000 -0.00000 0.00000 0.00000 2.04806 R13 2.63497 -0.00001 0.00002 -0.00000 0.00002 2.63499 R14 2.04774 -0.00000 0.00000 -0.00000 0.00000 2.04774 R15 2.62708 -0.00001 -0.00002 -0.00000 -0.00002 2.62705 R16 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R17 2.04918 -0.00001 -0.00001 -0.00000 -0.00001 2.04917 A1 2.10838 0.00002 0.00000 0.00004 0.00004 2.10842 A2 2.10602 -0.00002 -0.00000 -0.00003 -0.00003 2.10598 A3 2.06876 -0.00000 -0.00000 -0.00001 -0.00001 2.06875 A4 1.94178 -0.00000 0.00012 0.00001 0.00013 1.94191 A5 1.90050 -0.00001 -0.00004 -0.00003 -0.00007 1.90043 A6 1.91074 0.00001 -0.00004 0.00003 -0.00001 1.91073 A7 1.97015 0.00001 0.00004 0.00003 0.00007 1.97022 A8 1.87079 -0.00001 -0.00003 -0.00004 -0.00006 1.87073 A9 1.86766 -0.00000 -0.00006 -0.00001 -0.00006 1.86759 A10 1.91264 0.00001 0.00003 0.00007 0.00010 1.91273 A11 1.91063 -0.00001 0.00002 -0.00002 -0.00000 1.91063 A12 1.85233 0.00000 0.00002 0.00002 0.00004 1.85237 A13 2.11013 -0.00001 0.00002 -0.00001 0.00000 2.11013 A14 2.08430 0.00000 -0.00000 0.00000 -0.00000 2.08430 A15 2.08875 0.00000 -0.00001 0.00001 -0.00000 2.08875 A16 2.09484 0.00000 -0.00001 0.00001 0.00000 2.09484 A17 2.09171 -0.00000 0.00000 -0.00002 -0.00001 2.09169 A18 2.09664 0.00000 0.00001 0.00000 0.00001 2.09665 A19 2.08738 -0.00000 -0.00001 -0.00001 -0.00001 2.08736 A20 2.09838 0.00001 -0.00000 0.00003 0.00002 2.09840 A21 2.09743 -0.00001 0.00001 -0.00002 -0.00001 2.09742 A22 2.09673 -0.00001 0.00002 -0.00002 0.00000 2.09673 A23 2.09443 0.00000 -0.00001 0.00000 -0.00001 2.09442 A24 2.09202 0.00001 -0.00001 0.00002 0.00001 2.09203 A25 2.10854 0.00002 -0.00002 0.00003 0.00001 2.10855 A26 2.08358 -0.00001 -0.00000 -0.00003 -0.00003 2.08355 A27 2.09106 -0.00001 0.00002 -0.00001 0.00001 2.09108 D1 -1.91872 -0.00000 -0.00336 0.00017 -0.00319 -1.92191 D2 0.26354 0.00000 -0.00326 0.00020 -0.00306 0.26048 D3 2.29994 0.00000 -0.00337 0.00019 -0.00319 2.29676 D4 1.21470 -0.00000 -0.00311 0.00016 -0.00295 1.21175 D5 -2.88623 0.00000 -0.00300 0.00019 -0.00282 -2.88905 D6 -0.84983 0.00000 -0.00312 0.00017 -0.00294 -0.85277 D7 3.13345 -0.00000 0.00029 -0.00001 0.00028 3.13373 D8 -0.01089 -0.00000 0.00035 -0.00002 0.00033 -0.01056 D9 -0.00013 0.00000 0.00004 0.00000 0.00004 -0.00009 D10 3.13871 0.00000 0.00010 -0.00000 0.00009 3.13880 D11 -3.13447 0.00000 -0.00027 0.00000 -0.00027 -3.13474 D12 0.00916 -0.00000 -0.00029 -0.00008 -0.00037 0.00879 D13 -0.00087 -0.00000 -0.00002 -0.00001 -0.00003 -0.00090 D14 -3.14043 -0.00000 -0.00004 -0.00010 -0.00013 -3.14056 D15 1.14777 -0.00000 0.00081 0.00067 0.00148 1.14925 D16 -3.11060 0.00000 0.00086 0.00072 0.00158 -3.10903 D17 -0.99493 0.00000 0.00075 0.00067 0.00142 -0.99351 D18 1.02988 0.00001 0.00079 0.00073 0.00152 1.03140 D19 -3.04698 0.00000 0.00081 0.00069 0.00150 -3.04548 D20 -1.02217 0.00001 0.00085 0.00074 0.00160 -1.02057 D21 0.00048 0.00000 -0.00003 0.00001 -0.00002 0.00046 D22 3.14091 -0.00000 0.00003 -0.00001 0.00002 3.14094 D23 -3.13835 0.00000 -0.00008 0.00002 -0.00007 -3.13842 D24 0.00208 -0.00000 -0.00003 0.00000 -0.00003 0.00205 D25 0.00017 -0.00000 -0.00000 -0.00001 -0.00002 0.00015 D26 3.13883 -0.00000 0.00004 -0.00002 0.00002 3.13885 D27 -3.14026 -0.00000 -0.00006 0.00000 -0.00006 -3.14032 D28 -0.00160 0.00000 -0.00001 -0.00000 -0.00002 -0.00162 D29 -0.00117 0.00000 0.00002 0.00001 0.00003 -0.00114 D30 3.13612 0.00000 0.00002 0.00004 0.00006 3.13618 D31 -3.13982 0.00000 -0.00002 0.00001 -0.00001 -3.13984 D32 -0.00253 0.00000 -0.00003 0.00004 0.00002 -0.00251 D33 0.00153 0.00000 -0.00001 0.00001 -0.00000 0.00153 D34 3.14108 0.00000 0.00001 0.00009 0.00010 3.14117 D35 -3.13577 -0.00000 -0.00001 -0.00002 -0.00003 -3.13580 D36 0.00378 0.00000 0.00001 0.00006 0.00007 0.00385 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006024 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-2.414503D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000230 0.004526 -0.000066 2 6 0 -0.000961 0.006194 1.511463 3 7 0 1.374176 -0.016161 2.047933 4 1 0 1.848729 0.849795 1.805735 5 6 0 -0.392509 1.135584 -0.716022 6 6 0 -0.383316 1.139399 -2.110132 7 6 0 0.020540 0.005403 -2.806453 8 6 0 0.414623 -1.131470 -2.101821 9 6 0 0.404616 -1.129309 -0.711682 10 1 0 0.711766 -2.016457 -0.169007 11 1 0 0.725813 -2.020596 -2.637928 12 1 0 0.026541 0.003874 -3.890055 13 1 0 -0.692480 2.027381 -2.649109 14 1 0 -0.711431 2.022346 -0.178566 15 1 0 -0.582991 0.866281 1.865186 16 1 0 -0.504808 -0.892797 1.876600 17 1 0 1.341254 -0.045713 3.063436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511530 0.000000 3 N 2.466263 1.476246 0.000000 4 H 2.718886 2.054170 1.016730 0.000000 5 C 1.395038 2.527948 3.476656 3.385864 0.000000 6 C 2.426401 3.813961 4.659785 4.516625 1.394146 7 C 2.806461 4.317970 5.039629 5.032648 2.412016 8 C 2.424785 3.810881 4.402853 4.609888 2.776947 9 C 1.398394 2.529078 3.129636 3.512791 2.401076 10 H 2.149232 2.724533 3.058561 3.661652 3.384378 11 H 3.403807 4.674775 5.137648 5.407978 3.860808 12 H 3.890078 5.401589 6.089024 6.039699 3.395712 13 H 3.404294 4.676939 5.523525 5.262137 2.149909 14 H 2.147073 2.725038 3.669136 3.444814 1.084858 15 H 2.135868 1.097099 2.154670 2.432503 2.602199 16 H 2.140591 1.093331 2.080488 2.929298 3.293726 17 H 3.344535 2.052525 1.016467 1.625201 4.322696 6 7 8 9 10 6 C 0.000000 7 C 1.390651 0.000000 8 C 2.406994 1.394377 0.000000 9 C 2.779125 2.413121 1.390177 0.000000 10 H 3.863496 3.394383 2.146455 1.084375 0.000000 11 H 3.390325 2.151856 1.083879 2.146621 2.468964 12 H 2.150704 1.083619 2.153461 3.395453 4.289227 13 H 1.083785 2.149779 3.391687 3.862892 4.947266 14 H 2.149000 3.392584 3.861795 3.385661 4.282232 15 H 3.989688 4.788483 4.552295 3.405582 3.758259 16 H 4.476451 4.797264 4.090252 2.753579 2.631953 17 H 5.580720 6.016851 5.358862 4.037696 3.837809 11 12 13 14 15 11 H 0.000000 12 H 2.480984 0.000000 13 H 4.289265 2.480226 0.000000 14 H 4.945655 4.288820 2.470621 0.000000 15 H 5.506819 5.851331 4.662510 2.351575 0.000000 16 H 4.813245 5.860091 5.389314 3.572739 1.760851 17 H 6.065021 7.076861 6.408351 4.359009 2.443411 16 17 16 H 0.000000 17 H 2.352462 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441150 0.103317 -0.273480 2 6 0 -1.928398 0.220053 -0.516770 3 7 0 -2.700436 -0.259245 0.646644 4 1 0 -2.536615 0.354256 1.440696 5 6 0 0.345638 1.241927 -0.098374 6 6 0 1.715977 1.136292 0.135406 7 6 0 2.316991 -0.116301 0.196254 8 6 0 1.541043 -1.261659 0.022041 9 6 0 0.174822 -1.150480 -0.209630 10 1 0 -0.423551 -2.044660 -0.344760 11 1 0 2.003547 -2.241043 0.063173 12 1 0 3.382269 -0.202167 0.375252 13 1 0 2.311079 2.032258 0.268409 14 1 0 -0.116849 2.222025 -0.147672 15 1 0 -2.163714 1.256956 -0.787116 16 1 0 -2.208375 -0.404158 -1.369616 17 1 0 -3.694272 -0.197640 0.442438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6967565 1.4584915 1.1997641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419998307 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441150 0.103317 -0.273480 2 C 2 1.9255 1.100 -1.928398 0.220053 -0.516770 3 N 3 1.8300 1.100 -2.700436 -0.259245 0.646644 4 H 4 1.4430 1.100 -2.536615 0.354256 1.440696 5 C 5 1.9255 1.100 0.345638 1.241927 -0.098374 6 C 6 1.9255 1.100 1.715977 1.136292 0.135406 7 C 7 1.9255 1.100 2.316991 -0.116301 0.196254 8 C 8 1.9255 1.100 1.541043 -1.261659 0.022041 9 C 9 1.9255 1.100 0.174822 -1.150480 -0.209630 10 H 10 1.4430 1.100 -0.423551 -2.044660 -0.344760 11 H 11 1.4430 1.100 2.003547 -2.241043 0.063173 12 H 12 1.4430 1.100 3.382269 -0.202167 0.375252 13 H 13 1.4430 1.100 2.311079 2.032258 0.268409 14 H 14 1.4430 1.100 -0.116849 2.222025 -0.147672 15 H 15 1.4430 1.100 -2.163714 1.256956 -0.787116 16 H 16 1.4430 1.100 -2.208375 -0.404158 -1.369616 17 H 17 1.4430 1.100 -3.694272 -0.197640 0.442438 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000556 0.000015 0.000165 Ang= -0.07 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1211 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1286 1149. Error on total polarization charges = 0.01594 SCF Done: E(RB3LYP) = -327.016427901 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0045 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 0.000007206 -0.000019362 -0.000007053 2 6 0.000011503 -0.000022497 0.000010148 3 7 -0.000004923 0.000007668 -0.000008573 4 1 -0.000001774 -0.000007471 0.000005620 5 6 -0.000000966 0.000013199 -0.000013094 6 6 0.000006276 -0.000006197 0.000005845 7 6 0.000002457 0.000005808 -0.000000768 8 6 0.000002093 -0.000005203 -0.000000407 9 6 -0.000019913 0.000030248 0.000009903 10 1 0.000004886 0.000007572 -0.000000835 11 1 0.000004049 0.000002965 -0.000002966 12 1 0.000004391 -0.000003299 -0.000000203 13 1 0.000001014 0.000002388 0.000002131 14 1 -0.000000245 -0.000000970 0.000001939 15 1 -0.000010143 0.000001496 -0.000004887 16 1 0.000001201 0.000000827 0.000005226 17 1 -0.000007111 -0.000007172 -0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030248 RMS 0.000008668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033737 RMS 0.000006314 Search for a local minimum. Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 2.36D-08 DEPred=-2.41D-08 R=-9.78D-01 Trust test=-9.78D-01 RLast= 8.32D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00024 0.00259 0.01519 0.02134 0.02158 Eigenvalues --- 0.02177 0.02188 0.02192 0.02199 0.02268 Eigenvalues --- 0.02357 0.04394 0.05006 0.06510 0.09812 Eigenvalues --- 0.13853 0.15962 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16176 0.16703 0.21848 0.22018 Eigenvalues --- 0.22427 0.23645 0.28546 0.31159 0.34061 Eigenvalues --- 0.34414 0.35383 0.35436 0.35540 0.35544 Eigenvalues --- 0.35561 0.35826 0.42379 0.43883 0.44890 Eigenvalues --- 0.44990 0.46560 0.46881 0.47129 0.55248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.00834828D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.78553 -1.10379 0.31826 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038989 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85638 0.00000 0.00002 0.00000 0.00002 2.85640 R2 2.63624 0.00001 0.00001 0.00001 0.00002 2.63626 R3 2.64258 -0.00003 -0.00003 -0.00003 -0.00006 2.64253 R4 2.78970 -0.00001 -0.00003 -0.00001 -0.00004 2.78966 R5 2.07322 0.00001 0.00001 0.00001 0.00002 2.07323 R6 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06609 R7 1.92134 -0.00001 -0.00001 -0.00001 -0.00001 1.92133 R8 1.92084 -0.00000 -0.00001 -0.00000 -0.00001 1.92084 R9 2.63455 -0.00000 0.00000 -0.00000 -0.00000 2.63455 R10 2.05008 -0.00000 0.00000 -0.00000 0.00000 2.05008 R11 2.62795 0.00000 -0.00000 0.00000 0.00000 2.62795 R12 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R13 2.63499 -0.00001 0.00000 -0.00000 -0.00000 2.63499 R14 2.04774 0.00000 -0.00000 -0.00000 -0.00000 2.04774 R15 2.62705 -0.00000 -0.00001 -0.00000 -0.00001 2.62705 R16 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R17 2.04917 -0.00000 -0.00000 -0.00000 -0.00001 2.04916 A1 2.10842 0.00002 0.00003 0.00004 0.00007 2.10849 A2 2.10598 -0.00002 -0.00002 -0.00003 -0.00006 2.10593 A3 2.06875 -0.00000 -0.00001 -0.00000 -0.00001 2.06874 A4 1.94191 -0.00000 0.00004 -0.00001 0.00003 1.94193 A5 1.90043 -0.00001 -0.00003 -0.00001 -0.00004 1.90039 A6 1.91073 0.00001 0.00001 0.00001 0.00003 1.91075 A7 1.97022 0.00001 0.00003 0.00002 0.00006 1.97028 A8 1.87073 -0.00000 -0.00003 -0.00001 -0.00004 1.87069 A9 1.86759 -0.00000 -0.00002 -0.00001 -0.00003 1.86756 A10 1.91273 0.00001 0.00006 0.00002 0.00008 1.91281 A11 1.91063 -0.00001 -0.00001 -0.00000 -0.00001 1.91061 A12 1.85237 0.00000 0.00002 0.00001 0.00003 1.85240 A13 2.11013 -0.00001 -0.00001 -0.00001 -0.00002 2.11011 A14 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A15 2.08875 0.00000 0.00001 0.00001 0.00001 2.08877 A16 2.09484 0.00000 0.00001 0.00001 0.00002 2.09486 A17 2.09169 -0.00000 -0.00001 -0.00001 -0.00002 2.09167 A18 2.09665 0.00000 0.00000 -0.00000 0.00000 2.09665 A19 2.08736 -0.00000 -0.00001 -0.00000 -0.00001 2.08735 A20 2.09840 0.00001 0.00002 0.00002 0.00004 2.09844 A21 2.09742 -0.00000 -0.00001 -0.00001 -0.00003 2.09739 A22 2.09673 -0.00000 -0.00001 -0.00001 -0.00002 2.09671 A23 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A24 2.09203 0.00000 0.00001 0.00001 0.00002 2.09205 A25 2.10855 0.00001 0.00002 0.00002 0.00004 2.10859 A26 2.08355 -0.00001 -0.00002 -0.00002 -0.00004 2.08351 A27 2.09108 -0.00000 -0.00000 -0.00000 -0.00000 2.09108 D1 -1.92191 -0.00000 -0.00058 0.00000 -0.00057 -1.92248 D2 0.26048 0.00000 -0.00053 0.00002 -0.00052 0.25996 D3 2.29676 0.00000 -0.00057 0.00001 -0.00056 2.29620 D4 1.21175 -0.00000 -0.00053 -0.00002 -0.00055 1.21120 D5 -2.88905 0.00000 -0.00049 -0.00000 -0.00049 -2.88954 D6 -0.85277 0.00000 -0.00052 -0.00001 -0.00054 -0.85331 D7 3.13373 -0.00000 0.00005 -0.00001 0.00005 3.13378 D8 -0.01056 -0.00000 0.00006 -0.00001 0.00005 -0.01051 D9 -0.00009 0.00000 0.00001 0.00002 0.00003 -0.00007 D10 3.13880 0.00000 0.00002 0.00001 0.00003 3.13883 D11 -3.13474 0.00000 -0.00006 0.00001 -0.00005 -3.13479 D12 0.00879 -0.00000 -0.00013 -0.00005 -0.00017 0.00862 D13 -0.00090 -0.00000 -0.00001 -0.00002 -0.00003 -0.00093 D14 -3.14056 -0.00000 -0.00008 -0.00007 -0.00015 -3.14071 D15 1.14925 -0.00000 0.00070 -0.00002 0.00067 1.14992 D16 -3.10903 0.00000 0.00075 0.00000 0.00075 -3.10827 D17 -0.99351 0.00000 0.00069 -0.00002 0.00067 -0.99284 D18 1.03140 0.00000 0.00074 0.00001 0.00075 1.03215 D19 -3.04548 0.00000 0.00071 -0.00001 0.00070 -3.04478 D20 -1.02057 0.00000 0.00077 0.00001 0.00078 -1.01980 D21 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D22 3.14094 -0.00000 0.00000 -0.00001 -0.00000 3.14093 D23 -3.13842 0.00000 -0.00000 0.00000 -0.00000 -3.13842 D24 0.00205 -0.00000 -0.00000 -0.00000 -0.00001 0.00204 D25 0.00015 -0.00000 -0.00001 -0.00001 -0.00003 0.00013 D26 3.13885 -0.00000 -0.00001 -0.00001 -0.00001 3.13883 D27 -3.14032 -0.00000 -0.00001 -0.00001 -0.00002 -3.14034 D28 -0.00162 0.00000 -0.00001 -0.00000 -0.00001 -0.00163 D29 -0.00114 0.00000 0.00001 0.00001 0.00002 -0.00112 D30 3.13618 0.00000 0.00003 0.00003 0.00006 3.13625 D31 -3.13984 0.00000 0.00000 0.00001 0.00001 -3.13982 D32 -0.00251 0.00000 0.00003 0.00002 0.00005 -0.00246 D33 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D34 3.14117 0.00000 0.00007 0.00005 0.00013 3.14130 D35 -3.13580 -0.00000 -0.00002 -0.00002 -0.00004 -3.13583 D36 0.00385 0.00000 0.00005 0.00004 0.00009 0.00393 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001966 0.001800 NO RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-7.177000D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000239 0.004722 -0.000105 2 6 0 -0.000923 0.006415 1.511437 3 7 0 1.374180 -0.016511 2.047911 4 1 0 1.848955 0.849477 1.806292 5 6 0 -0.392674 1.135671 -0.716156 6 6 0 -0.383524 1.139335 -2.110265 7 6 0 0.020450 0.005325 -2.806498 8 6 0 0.414731 -1.131414 -2.101765 9 6 0 0.404764 -1.129085 -0.711629 10 1 0 0.712175 -2.016079 -0.168858 11 1 0 0.726072 -2.020536 -2.637792 12 1 0 0.026412 0.003656 -3.890100 13 1 0 -0.692826 2.027228 -2.649310 14 1 0 -0.711686 2.022445 -0.178774 15 1 0 -0.582648 0.866737 1.865113 16 1 0 -0.505121 -0.892356 1.876624 17 1 0 1.341218 -0.046753 3.063388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511543 0.000000 3 N 2.466279 1.476224 0.000000 4 H 2.719270 2.054201 1.016723 0.000000 5 C 1.395047 2.528014 3.476975 3.386672 0.000000 6 C 2.426396 3.814003 4.660035 4.517455 1.394144 7 C 2.806466 4.317988 5.039677 5.033275 2.412029 8 C 2.424786 3.810859 4.402654 4.610189 2.776958 9 C 1.398365 2.529024 3.129321 3.512879 2.401051 10 H 2.149178 2.724404 3.057873 3.661270 3.384339 11 H 3.403806 4.674735 5.137311 5.408116 3.860818 12 H 3.890083 5.401606 6.089077 6.040361 3.395735 13 H 3.404286 4.676990 5.523882 5.263092 2.149896 14 H 2.147083 2.725138 3.669646 3.445754 1.084858 15 H 2.135852 1.097108 2.154696 2.432375 2.602184 16 H 2.140619 1.093328 2.080437 2.929267 3.293637 17 H 3.344527 2.052492 1.016462 1.625212 4.323131 6 7 8 9 10 6 C 0.000000 7 C 1.390652 0.000000 8 C 2.406987 1.394375 0.000000 9 C 2.779084 2.413102 1.390174 0.000000 10 H 3.863451 3.394363 2.146447 1.084371 0.000000 11 H 3.390320 2.151854 1.083879 2.146631 2.468977 12 H 2.150727 1.083619 2.153443 3.395427 4.289200 13 H 1.083786 2.149782 3.391683 3.862852 4.947222 14 H 2.149008 3.392600 3.861805 3.385636 4.282190 15 H 3.989685 4.788497 4.552306 3.405567 3.758222 16 H 4.476364 4.797258 4.090337 2.753722 2.632215 17 H 5.581060 6.016869 5.358514 4.037220 3.836842 11 12 13 14 15 11 H 0.000000 12 H 2.480958 0.000000 13 H 4.289265 2.480263 0.000000 14 H 4.945666 4.288851 2.470613 0.000000 15 H 5.506836 5.851353 4.662499 2.351549 0.000000 16 H 4.813374 5.860074 5.389182 3.572589 1.760839 17 H 6.064460 7.076882 6.408874 4.359772 2.443684 16 17 16 H 0.000000 17 H 2.352111 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441127 0.103570 -0.273374 2 6 0 -1.928379 0.220491 -0.516627 3 7 0 -2.700477 -0.259531 0.646421 4 1 0 -2.537230 0.353767 1.440738 5 6 0 0.345871 1.242032 -0.098179 6 6 0 1.716204 1.136112 0.135502 7 6 0 2.317010 -0.116592 0.196160 8 6 0 1.540843 -1.261789 0.021886 9 6 0 0.174632 -1.150308 -0.209681 10 1 0 -0.423949 -2.044354 -0.344745 11 1 0 2.003164 -2.241262 0.062928 12 1 0 3.382285 -0.202697 0.375066 13 1 0 2.311464 2.031963 0.268572 14 1 0 -0.116450 2.222216 -0.147325 15 1 0 -2.163616 1.257579 -0.786364 16 1 0 -2.208376 -0.403166 -1.369868 17 1 0 -3.694280 -0.198430 0.441925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6969471 1.4584852 1.1997272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9420476933 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441127 0.103570 -0.273374 2 C 2 1.9255 1.100 -1.928379 0.220491 -0.516627 3 N 3 1.8300 1.100 -2.700477 -0.259531 0.646421 4 H 4 1.4430 1.100 -2.537230 0.353767 1.440738 5 C 5 1.9255 1.100 0.345871 1.242032 -0.098179 6 C 6 1.9255 1.100 1.716204 1.136112 0.135502 7 C 7 1.9255 1.100 2.317010 -0.116592 0.196160 8 C 8 1.9255 1.100 1.540843 -1.261789 0.021886 9 C 9 1.9255 1.100 0.174632 -1.150308 -0.209681 10 H 10 1.4430 1.100 -0.423949 -2.044354 -0.344745 11 H 11 1.4430 1.100 2.003164 -2.241262 0.062928 12 H 12 1.4430 1.100 3.382285 -0.202697 0.375066 13 H 13 1.4430 1.100 2.311464 2.031963 0.268572 14 H 14 1.4430 1.100 -0.116450 2.222216 -0.147325 15 H 15 1.4430 1.100 -2.163616 1.257579 -0.786364 16 H 16 1.4430 1.100 -2.208376 -0.403166 -1.369868 17 H 17 1.4430 1.100 -3.694280 -0.198430 0.441925 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000108 0.000004 0.000038 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1003 69. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1286 1149. Error on total polarization charges = 0.01594 SCF Done: E(RB3LYP) = -327.016427903 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0045 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 0.000002225 -0.000006009 -0.000002517 2 6 0.000004140 -0.000007865 0.000003366 3 7 -0.000004585 0.000000710 -0.000001419 4 1 -0.000002170 -0.000003724 0.000002327 5 6 -0.000000039 0.000004798 -0.000004558 6 6 0.000002557 -0.000001211 0.000002811 7 6 0.000002844 0.000002706 -0.000000249 8 6 0.000001946 -0.000000552 -0.000001518 9 6 -0.000005927 0.000010042 0.000003547 10 1 0.000001621 0.000002308 -0.000001003 11 1 0.000003017 0.000002308 -0.000001640 12 1 0.000003680 0.000001040 -0.000000239 13 1 0.000001646 0.000001914 0.000001007 14 1 -0.000000394 -0.000000632 0.000001098 15 1 -0.000005119 -0.000001114 -0.000001003 16 1 -0.000001110 -0.000001474 0.000000152 17 1 -0.000004332 -0.000003246 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010042 RMS 0.000003213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011033 RMS 0.000002107 Search for a local minimum. Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.59D-09 DEPred=-7.18D-09 R= 2.21D-01 Trust test= 2.21D-01 RLast= 2.23D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00024 0.00306 0.01517 0.02131 0.02157 Eigenvalues --- 0.02177 0.02186 0.02188 0.02193 0.02240 Eigenvalues --- 0.02311 0.04353 0.05004 0.06503 0.09808 Eigenvalues --- 0.13688 0.15955 0.15978 0.15999 0.16000 Eigenvalues --- 0.16004 0.16026 0.16504 0.21714 0.21961 Eigenvalues --- 0.22121 0.23641 0.25607 0.31127 0.33916 Eigenvalues --- 0.34412 0.35248 0.35423 0.35534 0.35540 Eigenvalues --- 0.35562 0.35646 0.42346 0.43509 0.44847 Eigenvalues --- 0.44949 0.45932 0.46656 0.47035 0.47998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.02280220D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.36036 -0.54473 0.18437 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018204 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85640 0.00000 -0.00000 0.00000 0.00000 2.85640 R2 2.63626 0.00000 0.00001 0.00000 0.00001 2.63627 R3 2.64253 -0.00001 -0.00002 -0.00001 -0.00003 2.64250 R4 2.78966 -0.00000 -0.00000 -0.00001 -0.00001 2.78965 R5 2.07323 0.00000 0.00001 0.00000 0.00001 2.07324 R6 2.06609 -0.00000 -0.00000 -0.00000 -0.00000 2.06609 R7 1.92133 -0.00000 -0.00000 -0.00000 -0.00000 1.92132 R8 1.92084 -0.00000 -0.00000 -0.00000 -0.00000 1.92083 R9 2.63455 -0.00000 -0.00000 -0.00000 -0.00001 2.63455 R10 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R11 2.62795 0.00000 0.00000 0.00000 0.00000 2.62796 R12 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R13 2.63499 -0.00000 -0.00000 -0.00000 -0.00001 2.63498 R14 2.04774 0.00000 -0.00000 0.00000 -0.00000 2.04774 R15 2.62705 -0.00000 0.00000 0.00000 0.00000 2.62705 R16 2.04824 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R17 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 A1 2.10849 0.00001 0.00002 0.00001 0.00003 2.10852 A2 2.10593 -0.00001 -0.00001 -0.00001 -0.00002 2.10590 A3 2.06874 -0.00000 -0.00000 -0.00000 -0.00000 2.06874 A4 1.94193 -0.00000 -0.00001 -0.00000 -0.00002 1.94192 A5 1.90039 -0.00000 -0.00000 -0.00000 -0.00001 1.90038 A6 1.91075 0.00000 0.00001 0.00000 0.00002 1.91077 A7 1.97028 0.00000 0.00001 0.00001 0.00002 1.97029 A8 1.87069 -0.00000 -0.00000 -0.00000 -0.00000 1.87069 A9 1.86756 -0.00000 0.00000 -0.00000 -0.00000 1.86756 A10 1.91281 0.00000 0.00001 0.00001 0.00002 1.91283 A11 1.91061 -0.00000 -0.00000 0.00000 -0.00000 1.91061 A12 1.85240 0.00000 0.00001 0.00001 0.00001 1.85241 A13 2.11011 -0.00000 -0.00001 -0.00000 -0.00001 2.11010 A14 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A15 2.08877 0.00000 0.00001 0.00000 0.00001 2.08877 A16 2.09486 0.00000 0.00001 0.00000 0.00001 2.09487 A17 2.09167 -0.00000 -0.00001 -0.00000 -0.00001 2.09166 A18 2.09665 -0.00000 -0.00000 -0.00000 -0.00000 2.09665 A19 2.08735 -0.00000 -0.00000 -0.00000 -0.00000 2.08735 A20 2.09844 0.00000 0.00001 0.00000 0.00001 2.09845 A21 2.09739 -0.00000 -0.00001 -0.00000 -0.00001 2.09738 A22 2.09671 -0.00000 -0.00001 -0.00000 -0.00001 2.09670 A23 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A24 2.09205 0.00000 0.00001 0.00000 0.00001 2.09206 A25 2.10859 0.00000 0.00001 0.00001 0.00002 2.10861 A26 2.08351 -0.00000 -0.00001 -0.00001 -0.00001 2.08350 A27 2.09108 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 D1 -1.92248 -0.00000 0.00038 -0.00000 0.00038 -1.92211 D2 0.25996 0.00000 0.00038 0.00000 0.00038 0.26035 D3 2.29620 0.00000 0.00039 0.00000 0.00039 2.29658 D4 1.21120 -0.00000 0.00034 -0.00001 0.00034 1.21153 D5 -2.88954 0.00000 0.00034 0.00000 0.00034 -2.88920 D6 -0.85331 0.00000 0.00035 -0.00000 0.00035 -0.85296 D7 3.13378 -0.00000 -0.00003 -0.00000 -0.00004 3.13374 D8 -0.01051 -0.00000 -0.00004 -0.00000 -0.00004 -0.01055 D9 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D10 3.13883 0.00000 -0.00001 0.00000 -0.00000 3.13883 D11 -3.13479 0.00000 0.00003 0.00000 0.00003 -3.13476 D12 0.00862 -0.00000 0.00001 -0.00001 -0.00000 0.00862 D13 -0.00093 -0.00000 -0.00000 -0.00000 -0.00001 -0.00094 D14 -3.14071 -0.00000 -0.00003 -0.00002 -0.00004 -3.14075 D15 1.14992 -0.00000 -0.00003 -0.00001 -0.00004 1.14989 D16 -3.10827 -0.00000 -0.00002 0.00000 -0.00002 -3.10829 D17 -0.99284 0.00000 -0.00002 -0.00001 -0.00003 -0.99287 D18 1.03215 0.00000 -0.00001 0.00000 -0.00001 1.03214 D19 -3.04478 -0.00000 -0.00002 -0.00001 -0.00003 -3.04482 D20 -1.01980 0.00000 -0.00001 0.00000 -0.00001 -1.01981 D21 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00047 D22 3.14093 -0.00000 -0.00001 -0.00000 -0.00001 3.14093 D23 -3.13842 -0.00000 0.00001 -0.00000 0.00001 -3.13842 D24 0.00204 -0.00000 0.00000 -0.00000 0.00000 0.00204 D25 0.00013 -0.00000 -0.00001 0.00000 -0.00000 0.00012 D26 3.13883 0.00000 -0.00001 -0.00000 -0.00001 3.13882 D27 -3.14034 -0.00000 0.00000 -0.00000 0.00000 -3.14033 D28 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D29 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00111 D30 3.13625 0.00000 0.00001 0.00000 0.00002 3.13626 D31 -3.13982 0.00000 0.00001 0.00000 0.00001 -3.13982 D32 -0.00246 0.00000 0.00002 0.00001 0.00002 -0.00244 D33 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D34 3.14130 0.00000 0.00003 0.00001 0.00004 3.14134 D35 -3.13583 -0.00000 -0.00001 -0.00000 -0.00001 -3.13585 D36 0.00393 0.00000 0.00002 0.00001 0.00003 0.00396 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-7.283851D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5115 -DE/DX = 0.0 ! ! R2 R(1,5) 1.395 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3984 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4762 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0971 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0933 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0165 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R10 R(5,14) 1.0849 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3907 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3944 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0836 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3902 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0839 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8076 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.6609 -DE/DX = 0.0 ! ! A3 A(5,1,9) 118.53 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.2646 -DE/DX = 0.0 ! ! A5 A(1,2,15) 108.8842 -DE/DX = 0.0 ! ! A6 A(1,2,16) 109.4782 -DE/DX = 0.0 ! ! A7 A(3,2,15) 112.8885 -DE/DX = 0.0 ! ! A8 A(3,2,16) 107.1827 -DE/DX = 0.0 ! ! A9 A(15,2,16) 107.0035 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.5962 -DE/DX = 0.0 ! ! A11 A(2,3,17) 109.47 -DE/DX = 0.0 ! ! A12 A(4,3,17) 106.1348 -DE/DX = 0.0 ! ! A13 A(1,5,6) 120.9006 -DE/DX = 0.0 ! ! A14 A(1,5,14) 119.4217 -DE/DX = 0.0 ! ! A15 A(6,5,14) 119.6775 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0267 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.844 -DE/DX = 0.0 ! ! A18 A(7,6,13) 120.1293 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.5965 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.2317 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.1716 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.1327 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.0014 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.8655 -DE/DX = 0.0 ! ! A25 A(1,9,8) 120.8135 -DE/DX = 0.0 ! ! A26 A(1,9,10) 119.3766 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.8098 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -110.1503 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) 14.8948 -DE/DX = 0.0 ! ! D3 D(5,1,2,16) 131.5624 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 69.3964 -DE/DX = 0.0 ! ! D5 D(9,1,2,15) -165.5586 -DE/DX = 0.0 ! ! D6 D(9,1,2,16) -48.8909 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 179.5524 -DE/DX = 0.0 ! ! D8 D(2,1,5,14) -0.6021 -DE/DX = 0.0 ! ! D9 D(9,1,5,6) -0.0038 -DE/DX = 0.0 ! ! D10 D(9,1,5,14) 179.8417 -DE/DX = 0.0 ! ! D11 D(2,1,9,8) -179.6102 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) 0.4939 -DE/DX = 0.0 ! ! D13 D(5,1,9,8) -0.0534 -DE/DX = 0.0 ! ! D14 D(5,1,9,10) -179.9493 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 65.8858 -DE/DX = 0.0 ! ! D16 D(1,2,3,17) -178.0909 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) -56.8854 -DE/DX = 0.0 ! ! D18 D(15,2,3,17) 59.1378 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -174.4533 -DE/DX = 0.0 ! ! D20 D(16,2,3,17) -58.4301 -DE/DX = 0.0 ! ! D21 D(1,5,6,7) 0.0266 -DE/DX = 0.0 ! ! D22 D(1,5,6,13) 179.9621 -DE/DX = 0.0 ! ! D23 D(14,5,6,7) -179.8185 -DE/DX = 0.0 ! ! D24 D(14,5,6,13) 0.117 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 0.0073 -DE/DX = 0.0 ! ! D26 D(5,6,7,12) 179.8419 -DE/DX = 0.0 ! ! D27 D(13,6,7,8) -179.9281 -DE/DX = 0.0 ! ! D28 D(13,6,7,12) -0.0934 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -0.0639 -DE/DX = 0.0 ! ! D30 D(6,7,8,11) 179.6937 -DE/DX = 0.0 ! ! D31 D(12,7,8,9) -179.8987 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -0.1411 -DE/DX = 0.0 ! ! D33 D(7,8,9,1) 0.0878 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) 179.9832 -DE/DX = 0.0 ! ! D35 D(11,8,9,1) -179.6701 -DE/DX = 0.0 ! ! D36 D(11,8,9,10) 0.2253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000239 0.004722 -0.000105 2 6 0 -0.000923 0.006415 1.511437 3 7 0 1.374180 -0.016511 2.047911 4 1 0 1.848955 0.849477 1.806292 5 6 0 -0.392674 1.135671 -0.716156 6 6 0 -0.383524 1.139335 -2.110265 7 6 0 0.020450 0.005325 -2.806498 8 6 0 0.414731 -1.131414 -2.101765 9 6 0 0.404764 -1.129085 -0.711629 10 1 0 0.712175 -2.016079 -0.168858 11 1 0 0.726072 -2.020536 -2.637792 12 1 0 0.026412 0.003656 -3.890100 13 1 0 -0.692826 2.027228 -2.649310 14 1 0 -0.711686 2.022445 -0.178774 15 1 0 -0.582648 0.866737 1.865113 16 1 0 -0.505121 -0.892356 1.876624 17 1 0 1.341218 -0.046753 3.063388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511543 0.000000 3 N 2.466279 1.476224 0.000000 4 H 2.719270 2.054201 1.016723 0.000000 5 C 1.395047 2.528014 3.476975 3.386672 0.000000 6 C 2.426396 3.814003 4.660035 4.517455 1.394144 7 C 2.806466 4.317988 5.039677 5.033275 2.412029 8 C 2.424786 3.810859 4.402654 4.610189 2.776958 9 C 1.398365 2.529024 3.129321 3.512879 2.401051 10 H 2.149178 2.724404 3.057873 3.661270 3.384339 11 H 3.403806 4.674735 5.137311 5.408116 3.860818 12 H 3.890083 5.401606 6.089077 6.040361 3.395735 13 H 3.404286 4.676990 5.523882 5.263092 2.149896 14 H 2.147083 2.725138 3.669646 3.445754 1.084858 15 H 2.135852 1.097108 2.154696 2.432375 2.602184 16 H 2.140619 1.093328 2.080437 2.929267 3.293637 17 H 3.344527 2.052492 1.016462 1.625212 4.323131 6 7 8 9 10 6 C 0.000000 7 C 1.390652 0.000000 8 C 2.406987 1.394375 0.000000 9 C 2.779084 2.413102 1.390174 0.000000 10 H 3.863451 3.394363 2.146447 1.084371 0.000000 11 H 3.390320 2.151854 1.083879 2.146631 2.468977 12 H 2.150727 1.083619 2.153443 3.395427 4.289200 13 H 1.083786 2.149782 3.391683 3.862852 4.947222 14 H 2.149008 3.392600 3.861805 3.385636 4.282190 15 H 3.989685 4.788497 4.552306 3.405567 3.758222 16 H 4.476364 4.797258 4.090337 2.753722 2.632215 17 H 5.581060 6.016869 5.358514 4.037220 3.836842 11 12 13 14 15 11 H 0.000000 12 H 2.480958 0.000000 13 H 4.289265 2.480263 0.000000 14 H 4.945666 4.288851 2.470613 0.000000 15 H 5.506836 5.851353 4.662499 2.351549 0.000000 16 H 4.813374 5.860074 5.389182 3.572589 1.760839 17 H 6.064460 7.076882 6.408874 4.359772 2.443684 16 17 16 H 0.000000 17 H 2.352111 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441127 0.103570 -0.273374 2 6 0 -1.928379 0.220491 -0.516627 3 7 0 -2.700477 -0.259531 0.646421 4 1 0 -2.537230 0.353767 1.440738 5 6 0 0.345871 1.242032 -0.098179 6 6 0 1.716204 1.136112 0.135502 7 6 0 2.317010 -0.116592 0.196160 8 6 0 1.540843 -1.261789 0.021886 9 6 0 0.174632 -1.150308 -0.209681 10 1 0 -0.423949 -2.044354 -0.344745 11 1 0 2.003164 -2.241262 0.062928 12 1 0 3.382285 -0.202697 0.375066 13 1 0 2.311464 2.031963 0.268572 14 1 0 -0.116450 2.222216 -0.147325 15 1 0 -2.163616 1.257579 -0.786364 16 1 0 -2.208376 -0.403166 -1.369868 17 1 0 -3.694280 -0.198430 0.441925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6969471 1.4584852 1.1997272 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.30003 -10.19897 -10.18326 -10.17711 -10.17696 Alpha occ. eigenvalues -- -10.17611 -10.17589 -10.17509 -0.89204 -0.85818 Alpha occ. eigenvalues -- -0.76411 -0.75202 -0.66843 -0.61212 -0.58750 Alpha occ. eigenvalues -- -0.52117 -0.49247 -0.47542 -0.45460 -0.43836 Alpha occ. eigenvalues -- -0.42588 -0.41118 -0.39181 -0.36897 -0.34806 Alpha occ. eigenvalues -- -0.34382 -0.26498 -0.25899 -0.25097 Alpha virt. eigenvalues -- -0.02350 -0.01814 0.00463 0.01673 0.02494 Alpha virt. eigenvalues -- 0.02988 0.04346 0.04825 0.05485 0.06408 Alpha virt. eigenvalues -- 0.06968 0.07734 0.08369 0.09964 0.10673 Alpha virt. eigenvalues -- 0.11628 0.12285 0.12784 0.13054 0.13767 Alpha virt. eigenvalues -- 0.14282 0.14944 0.15792 0.17060 0.17150 Alpha virt. eigenvalues -- 0.17617 0.18037 0.18642 0.19367 0.19609 Alpha virt. eigenvalues -- 0.20395 0.21445 0.21530 0.21843 0.22641 Alpha virt. eigenvalues -- 0.22956 0.23441 0.24192 0.25212 0.25337 Alpha virt. eigenvalues -- 0.26092 0.27152 0.27610 0.28536 0.31168 Alpha virt. eigenvalues -- 0.31618 0.32341 0.33622 0.34304 0.35553 Alpha virt. eigenvalues -- 0.41386 0.46467 0.47947 0.49259 0.50282 Alpha virt. eigenvalues -- 0.50891 0.51507 0.51854 0.52930 0.53127 Alpha virt. eigenvalues -- 0.53538 0.54533 0.55015 0.56070 0.58527 Alpha virt. eigenvalues -- 0.59145 0.60819 0.62467 0.63774 0.63971 Alpha virt. eigenvalues -- 0.64322 0.64779 0.65309 0.67395 0.68313 Alpha virt. eigenvalues -- 0.68664 0.68922 0.70793 0.72686 0.75707 Alpha virt. eigenvalues -- 0.76156 0.76817 0.77225 0.77829 0.80280 Alpha virt. eigenvalues -- 0.80646 0.81519 0.81683 0.82195 0.83344 Alpha virt. eigenvalues -- 0.83662 0.84067 0.85640 0.88404 0.90385 Alpha virt. eigenvalues -- 0.96480 0.98981 0.99927 1.03854 1.05441 Alpha virt. eigenvalues -- 1.08783 1.13133 1.13508 1.15299 1.17847 Alpha virt. eigenvalues -- 1.18854 1.19887 1.22801 1.25118 1.27853 Alpha virt. eigenvalues -- 1.29849 1.30301 1.32158 1.32437 1.33600 Alpha virt. eigenvalues -- 1.35378 1.37374 1.38656 1.39879 1.44338 Alpha virt. eigenvalues -- 1.48051 1.48543 1.51531 1.52810 1.54914 Alpha virt. eigenvalues -- 1.56388 1.59367 1.61132 1.63956 1.67919 Alpha virt. eigenvalues -- 1.68926 1.71697 1.75856 1.78039 1.78868 Alpha virt. eigenvalues -- 1.79177 1.86344 1.91506 1.93081 1.98497 Alpha virt. eigenvalues -- 1.99220 2.02776 2.11377 2.16273 2.21546 Alpha virt. eigenvalues -- 2.23676 2.30069 2.32751 2.33835 2.34574 Alpha virt. eigenvalues -- 2.36022 2.37945 2.46122 2.56591 2.60055 Alpha virt. eigenvalues -- 2.64158 2.65952 2.66614 2.67167 2.71416 Alpha virt. eigenvalues -- 2.72870 2.74656 2.75338 2.77042 2.77590 Alpha virt. eigenvalues -- 2.80919 2.83714 2.84102 2.85712 2.87885 Alpha virt. eigenvalues -- 2.90087 2.95125 2.97033 3.05557 3.07631 Alpha virt. eigenvalues -- 3.09240 3.10796 3.14967 3.15975 3.17410 Alpha virt. eigenvalues -- 3.24808 3.26257 3.29043 3.30184 3.30354 Alpha virt. eigenvalues -- 3.32033 3.34643 3.38722 3.41286 3.42450 Alpha virt. eigenvalues -- 3.43936 3.47035 3.48477 3.51761 3.52645 Alpha virt. eigenvalues -- 3.55110 3.56289 3.59139 3.59839 3.61613 Alpha virt. eigenvalues -- 3.63649 3.65195 3.66848 3.70986 3.73726 Alpha virt. eigenvalues -- 3.75209 3.77441 3.78712 3.84723 3.87166 Alpha virt. eigenvalues -- 3.88678 3.92408 3.93713 3.95655 3.96993 Alpha virt. eigenvalues -- 4.07630 4.09305 4.16310 4.19743 4.31111 Alpha virt. eigenvalues -- 4.53266 4.57585 4.65796 4.80428 4.82706 Alpha virt. eigenvalues -- 4.84405 4.91802 5.00712 5.09625 5.11073 Alpha virt. eigenvalues -- 5.22249 5.28596 5.30374 23.64459 23.92141 Alpha virt. eigenvalues -- 23.99856 24.05173 24.09168 24.11195 24.18466 Alpha virt. eigenvalues -- 35.62481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.413158 -0.123184 0.005635 -0.020024 -0.147812 0.344212 2 C -0.123184 5.453361 0.231223 -0.003920 0.169971 -0.114979 3 N 0.005635 0.231223 6.697585 0.375775 -0.028898 -0.011173 4 H -0.020024 -0.003920 0.375775 0.455849 -0.007821 -0.005428 5 C -0.147812 0.169971 -0.028898 -0.007821 6.126614 -0.082958 6 C 0.344212 -0.114979 -0.011173 -0.005428 -0.082958 5.538867 7 C -0.457912 0.029555 -0.001746 0.000007 0.284085 0.191054 8 C 0.335533 -0.139390 -0.010049 -0.000431 -0.501323 0.360045 9 C 0.053493 0.040015 0.002188 0.012410 0.174819 -0.443563 10 H -0.063192 -0.011753 0.004319 0.000210 0.041249 -0.011619 11 H 0.030326 0.000712 0.000184 -0.000003 -0.011402 0.027966 12 H -0.005048 0.000459 -0.000027 0.000000 0.030668 -0.084256 13 H 0.019501 0.001879 -0.000001 0.000010 -0.065137 0.443713 14 H -0.078023 -0.009598 0.000406 0.000082 0.424755 -0.042166 15 H -0.070003 0.473941 -0.066450 -0.005885 -0.005198 0.030406 16 H -0.027194 0.434149 -0.058911 0.007999 0.027242 -0.005038 17 H 0.014430 -0.059466 0.392218 -0.036524 0.009658 0.001263 7 8 9 10 11 12 1 C -0.457912 0.335533 0.053493 -0.063192 0.030326 -0.005048 2 C 0.029555 -0.139390 0.040015 -0.011753 0.000712 0.000459 3 N -0.001746 -0.010049 0.002188 0.004319 0.000184 -0.000027 4 H 0.000007 -0.000431 0.012410 0.000210 -0.000003 0.000000 5 C 0.284085 -0.501323 0.174819 0.041249 -0.011402 0.030668 6 C 0.191054 0.360045 -0.443563 -0.011619 0.027966 -0.084256 7 C 5.277584 0.180325 0.245586 0.029792 -0.086381 0.456731 8 C 0.180325 5.474721 0.102425 -0.075594 0.457260 -0.087014 9 C 0.245586 0.102425 5.794066 0.426756 -0.077801 0.030150 10 H 0.029792 -0.075594 0.426756 0.561950 -0.005685 -0.000373 11 H -0.086381 0.457260 -0.077801 -0.005685 0.566546 -0.005066 12 H 0.456731 -0.087014 0.030150 -0.000373 -0.005066 0.566427 13 H -0.074372 0.024762 -0.009004 0.000093 -0.000369 -0.005238 14 H 0.027097 -0.007192 0.018737 -0.000348 0.000094 -0.000371 15 H -0.002843 -0.003729 -0.040020 0.000204 0.000022 -0.000002 16 H 0.001423 -0.003446 -0.034913 0.002247 -0.000025 -0.000002 17 H -0.000004 -0.000669 -0.000335 -0.000383 -0.000001 0.000000 13 14 15 16 17 1 C 0.019501 -0.078023 -0.070003 -0.027194 0.014430 2 C 0.001879 -0.009598 0.473941 0.434149 -0.059466 3 N -0.000001 0.000406 -0.066450 -0.058911 0.392218 4 H 0.000010 0.000082 -0.005885 0.007999 -0.036524 5 C -0.065137 0.424755 -0.005198 0.027242 0.009658 6 C 0.443713 -0.042166 0.030406 -0.005038 0.001263 7 C -0.074372 0.027097 -0.002843 0.001423 -0.000004 8 C 0.024762 -0.007192 -0.003729 -0.003446 -0.000669 9 C -0.009004 0.018737 -0.040020 -0.034913 -0.000335 10 H 0.000093 -0.000348 0.000204 0.002247 -0.000383 11 H -0.000369 0.000094 0.000022 -0.000025 -0.000001 12 H -0.005238 -0.000371 -0.000002 -0.000002 0.000000 13 H 0.566083 -0.005510 -0.000061 0.000018 -0.000001 14 H -0.005510 0.564192 0.006415 0.000154 -0.000079 15 H -0.000061 0.006415 0.623560 -0.043039 -0.002386 16 H 0.000018 0.000154 -0.043039 0.582526 -0.005107 17 H -0.000001 -0.000079 -0.002386 -0.005107 0.450535 Mulliken charges: 1 1 C 0.776106 2 C -0.372977 3 N -0.532279 4 H 0.227694 5 C -0.438512 6 C -0.136346 7 C -0.099980 8 C -0.106234 9 C -0.295008 10 H 0.102129 11 H 0.103624 12 H 0.102962 13 H 0.103634 14 H 0.101355 15 H 0.105067 16 H 0.121915 17 H 0.236850 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.776106 2 C -0.145995 3 N -0.067735 5 C -0.337157 6 C -0.032712 7 C 0.002983 8 C -0.002610 9 C -0.192880 Electronic spatial extent (au): = 1018.8901 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7842 Y= 1.5678 Z= -0.3923 Tot= 1.7963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3930 YY= -46.0306 ZZ= -51.6446 XY= -3.8680 XZ= 2.0965 YZ= 2.4079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6298 YY= -0.0079 ZZ= -5.6219 XY= -3.8680 XZ= 2.0965 YZ= 2.4079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7605 YYY= 2.7407 ZZZ= 2.4761 XYY= 5.4749 XXY= 8.6848 XXZ= 2.5116 XZZ= -9.4293 YZZ= 2.1906 YYZ= -1.5550 XYZ= -4.9245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -809.6064 YYYY= -301.6061 ZZZZ= -110.1440 XXXY= -19.9993 XXXZ= 6.1678 YYYX= -7.8492 YYYZ= 4.7914 ZZZX= -7.1559 ZZZY= 4.9921 XXYY= -215.1513 XXZZ= -183.7429 YYZZ= -80.7104 XXYZ= 13.8787 YYXZ= 6.6796 ZZXY= -5.0896 N-N= 3.409420476933D+02 E-N=-1.441373776459D+03 KE= 3.255598421525D+02 B after Tr= 0.001100 0.001228 -0.000051 Rot= 1.000000 0.000342 -0.000116 0.000391 Ang= 0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 C,6,B6,5,A5,1,D4,0 C,7,B7,6,A6,5,D5,0 C,1,B8,5,A7,6,D6,0 H,9,B9,1,A8,5,D7,0 H,8,B10,9,A9,1,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 H,2,B14,1,A13,5,D12,0 H,2,B15,1,A14,5,D13,0 H,3,B16,4,A15,2,D14,0 Variables: B1=1.51154264 B2=1.47622423 B3=1.01672252 B4=1.3950466 B5=1.39414446 B6=1.39065197 B7=1.39437548 B8=1.39836517 B9=1.08437103 B10=1.08387932 B11=1.08361938 B12=1.08378612 B13=1.08485761 B14=1.09710787 B15=1.09332831 B16=1.01646229 A1=111.26461875 A2=109.59620028 A3=120.80757234 A4=120.90058745 A5=120.0266894 A6=119.5964715 A7=118.5300444 A8=119.37658653 A9=119.86547927 A10=120.23172333 A11=120.12931995 A12=119.67748725 A13=108.88420603 A14=109.47818804 A15=106.13483042 D1=65.88583998 D2=-110.15027465 D3=179.55237308 D4=0.0266233 D5=0.00725666 D6=-0.00375013 D7=-179.94928114 D8=-179.67008496 D9=179.84192658 D10=-179.92808001 D11=-179.81847454 D12=14.89476941 D13=131.56242035 D14=-118.11901877 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H9N1\ESSELMAN\11-Jul- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)\\C 7H9N benzyl amine (MeOH)\\0,1\C,0.0002390722,0.0047223882,-0.000104649 5\C,-0.0009229996,0.0064147316,1.511436595\N,1.3741798579,-0.016510561 8,2.0479107739\H,1.8489545647,0.8494768486,1.806292336\C,-0.3926735457 ,1.1356714087,-0.7161556255\C,-0.3835236155,1.1393349306,-2.110265242\ C,0.0204498775,0.0053252183,-2.8064981711\C,0.4147309909,-1.1314142906 ,-2.1017651128\C,0.4047635547,-1.1290845029,-0.7116290871\H,0.71217469 45,-2.016078543,-0.1688579669\H,0.726072099,-2.0205355851,-2.637791612 7\H,0.0264120014,0.003656044,-3.8900998604\H,-0.692825843,2.0272284045 ,-2.6493103814\H,-0.7116857841,2.0224453718,-0.1787738519\H,-0.5826479 241,0.8667373564,1.8651126784\H,-0.5051214782,-0.892356134,1.876623697 6\H,1.341218213,-0.0467532032,3.0633882456\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-327.0164279\RMSD=5.969e-09\RMSF=3.213e-06\Dipole=-0.31051 4,0.5120441,0.3752954\Quadrupole=-5.4317535,0.6068341,4.8249194,0.2534 442,-0.7739665,2.039641\PG=C01 [X(C7H9N1)]\\@ The archive entry for this job was punched. Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 43 minutes 55.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 49.7 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 11 08:05:46 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.chk" ------------------------- C7H9N benzyl amine (MeOH) ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0002390722,0.0047223882,-0.0001046495 C,0,-0.0009229996,0.0064147316,1.511436595 N,0,1.3741798579,-0.0165105618,2.0479107739 H,0,1.8489545647,0.8494768486,1.806292336 C,0,-0.3926735457,1.1356714087,-0.7161556255 C,0,-0.3835236155,1.1393349306,-2.110265242 C,0,0.0204498775,0.0053252183,-2.8064981711 C,0,0.4147309909,-1.1314142906,-2.1017651128 C,0,0.4047635547,-1.1290845029,-0.7116290871 H,0,0.7121746945,-2.016078543,-0.1688579669 H,0,0.726072099,-2.0205355851,-2.6377916127 H,0,0.0264120014,0.003656044,-3.8900998604 H,0,-0.692825843,2.0272284045,-2.6493103814 H,0,-0.7116857841,2.0224453718,-0.1787738519 H,0,-0.5826479241,0.8667373564,1.8651126784 H,0,-0.5051214782,-0.892356134,1.8766236976 H,0,1.341218213,-0.0467532032,3.0633882456 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5115 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.395 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3984 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4762 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0167 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0165 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3941 calculate D2E/DX2 analytically ! ! R10 R(5,14) 1.0849 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3944 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0836 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3902 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8076 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.6609 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 118.53 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.2646 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 108.8842 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 109.4782 calculate D2E/DX2 analytically ! ! A7 A(3,2,15) 112.8885 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 107.1827 calculate D2E/DX2 analytically ! ! A9 A(15,2,16) 107.0035 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.5962 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 109.47 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 106.1348 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 120.9006 calculate D2E/DX2 analytically ! ! A14 A(1,5,14) 119.4217 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 119.6775 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.0267 calculate D2E/DX2 analytically ! ! A17 A(5,6,13) 119.844 calculate D2E/DX2 analytically ! ! A18 A(7,6,13) 120.1293 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.5965 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 120.2317 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 120.1716 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 120.1327 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 120.0014 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 119.8655 calculate D2E/DX2 analytically ! ! A25 A(1,9,8) 120.8135 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 119.3766 calculate D2E/DX2 analytically ! ! A27 A(8,9,10) 119.8098 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -110.1503 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,15) 14.8948 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,16) 131.5624 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 69.3964 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,15) -165.5586 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,16) -48.8909 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 179.5524 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,14) -0.6021 calculate D2E/DX2 analytically ! ! D9 D(9,1,5,6) -0.0038 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,14) 179.8417 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,8) -179.6102 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,10) 0.4939 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,8) -0.0534 calculate D2E/DX2 analytically ! ! D14 D(5,1,9,10) -179.9493 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 65.8858 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,17) -178.0909 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,4) -56.8854 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,17) 59.1378 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) -174.4533 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,17) -58.4301 calculate D2E/DX2 analytically ! ! D21 D(1,5,6,7) 0.0266 calculate D2E/DX2 analytically ! ! D22 D(1,5,6,13) 179.9621 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,7) -179.8185 calculate D2E/DX2 analytically ! ! D24 D(14,5,6,13) 0.117 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) 0.0073 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,12) 179.8419 calculate D2E/DX2 analytically ! ! D27 D(13,6,7,8) -179.9281 calculate D2E/DX2 analytically ! ! D28 D(13,6,7,12) -0.0934 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -0.0639 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,11) 179.6937 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,9) -179.8987 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,11) -0.1411 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,1) 0.0878 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,10) 179.9832 calculate D2E/DX2 analytically ! ! D35 D(11,8,9,1) -179.6701 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,10) 0.2253 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000239 0.004722 -0.000105 2 6 0 -0.000923 0.006415 1.511437 3 7 0 1.374180 -0.016511 2.047911 4 1 0 1.848955 0.849477 1.806292 5 6 0 -0.392674 1.135671 -0.716156 6 6 0 -0.383524 1.139335 -2.110265 7 6 0 0.020450 0.005325 -2.806498 8 6 0 0.414731 -1.131414 -2.101765 9 6 0 0.404764 -1.129085 -0.711629 10 1 0 0.712175 -2.016079 -0.168858 11 1 0 0.726072 -2.020536 -2.637792 12 1 0 0.026412 0.003656 -3.890100 13 1 0 -0.692826 2.027228 -2.649310 14 1 0 -0.711686 2.022445 -0.178774 15 1 0 -0.582648 0.866737 1.865113 16 1 0 -0.505121 -0.892356 1.876624 17 1 0 1.341218 -0.046753 3.063388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511543 0.000000 3 N 2.466279 1.476224 0.000000 4 H 2.719270 2.054201 1.016723 0.000000 5 C 1.395047 2.528014 3.476975 3.386672 0.000000 6 C 2.426396 3.814003 4.660035 4.517455 1.394144 7 C 2.806466 4.317988 5.039677 5.033275 2.412029 8 C 2.424786 3.810859 4.402654 4.610189 2.776958 9 C 1.398365 2.529024 3.129321 3.512879 2.401051 10 H 2.149178 2.724404 3.057873 3.661270 3.384339 11 H 3.403806 4.674735 5.137311 5.408116 3.860818 12 H 3.890083 5.401606 6.089077 6.040361 3.395735 13 H 3.404286 4.676990 5.523882 5.263092 2.149896 14 H 2.147083 2.725138 3.669646 3.445754 1.084858 15 H 2.135852 1.097108 2.154696 2.432375 2.602184 16 H 2.140619 1.093328 2.080437 2.929267 3.293637 17 H 3.344527 2.052492 1.016462 1.625212 4.323131 6 7 8 9 10 6 C 0.000000 7 C 1.390652 0.000000 8 C 2.406987 1.394375 0.000000 9 C 2.779084 2.413102 1.390174 0.000000 10 H 3.863451 3.394363 2.146447 1.084371 0.000000 11 H 3.390320 2.151854 1.083879 2.146631 2.468977 12 H 2.150727 1.083619 2.153443 3.395427 4.289200 13 H 1.083786 2.149782 3.391683 3.862852 4.947222 14 H 2.149008 3.392600 3.861805 3.385636 4.282190 15 H 3.989685 4.788497 4.552306 3.405567 3.758222 16 H 4.476364 4.797258 4.090337 2.753722 2.632215 17 H 5.581060 6.016869 5.358514 4.037220 3.836842 11 12 13 14 15 11 H 0.000000 12 H 2.480958 0.000000 13 H 4.289265 2.480263 0.000000 14 H 4.945666 4.288851 2.470613 0.000000 15 H 5.506836 5.851353 4.662499 2.351549 0.000000 16 H 4.813374 5.860074 5.389182 3.572589 1.760839 17 H 6.064460 7.076882 6.408874 4.359772 2.443684 16 17 16 H 0.000000 17 H 2.352111 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 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 -0.441127 0.103570 -0.273374 2 6 0 -1.928379 0.220491 -0.516627 3 7 0 -2.700477 -0.259531 0.646421 4 1 0 -2.537230 0.353767 1.440738 5 6 0 0.345871 1.242032 -0.098179 6 6 0 1.716204 1.136112 0.135502 7 6 0 2.317010 -0.116592 0.196160 8 6 0 1.540843 -1.261789 0.021886 9 6 0 0.174632 -1.150308 -0.209681 10 1 0 -0.423949 -2.044354 -0.344745 11 1 0 2.003164 -2.241262 0.062928 12 1 0 3.382285 -0.202697 0.375066 13 1 0 2.311464 2.031963 0.268572 14 1 0 -0.116450 2.222216 -0.147325 15 1 0 -2.163616 1.257579 -0.786364 16 1 0 -2.208376 -0.403166 -1.369868 17 1 0 -3.694280 -0.198430 0.441925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6969471 1.4584852 1.1997272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 286 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9420476933 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.441127 0.103570 -0.273374 2 C 2 1.9255 1.100 -1.928379 0.220491 -0.516627 3 N 3 1.8300 1.100 -2.700477 -0.259531 0.646421 4 H 4 1.4430 1.100 -2.537230 0.353767 1.440738 5 C 5 1.9255 1.100 0.345871 1.242032 -0.098179 6 C 6 1.9255 1.100 1.716204 1.136112 0.135502 7 C 7 1.9255 1.100 2.317010 -0.116592 0.196160 8 C 8 1.9255 1.100 1.540843 -1.261789 0.021886 9 C 9 1.9255 1.100 0.174632 -1.150308 -0.209681 10 H 10 1.4430 1.100 -0.423949 -2.044354 -0.344745 11 H 11 1.4430 1.100 2.003164 -2.241262 0.062928 12 H 12 1.4430 1.100 3.382285 -0.202697 0.375066 13 H 13 1.4430 1.100 2.311464 2.031963 0.268572 14 H 14 1.4430 1.100 -0.116450 2.222216 -0.147325 15 H 15 1.4430 1.100 -2.163616 1.257579 -0.786364 16 H 16 1.4430 1.100 -2.208376 -0.403166 -1.369868 17 H 17 1.4430 1.100 -3.694280 -0.198430 0.441925 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.92D-06 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269297/Gau-45811.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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1294. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 771 181. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 737 549. Error on total polarization charges = 0.01594 SCF Done: E(RB3LYP) = -327.016427903 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 270 NBasis= 270 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 270 NOA= 29 NOB= 29 NVA= 241 NVB= 241 **** Warning!!: The largest alpha MO coefficient is 0.16517686D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 32.6130, EpsInf= 1.7657) 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=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=687093675. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.29D-14 1.85D-09 XBig12= 1.20D+02 6.16D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.29D-14 1.85D-09 XBig12= 2.07D+01 8.12D-01. 51 vectors produced by pass 2 Test12= 1.29D-14 1.85D-09 XBig12= 1.82D-01 6.69D-02. 51 vectors produced by pass 3 Test12= 1.29D-14 1.85D-09 XBig12= 5.56D-04 2.46D-03. 51 vectors produced by pass 4 Test12= 1.29D-14 1.85D-09 XBig12= 9.13D-07 8.69D-05. 38 vectors produced by pass 5 Test12= 1.29D-14 1.85D-09 XBig12= 1.22D-09 3.41D-06. 13 vectors produced by pass 6 Test12= 1.29D-14 1.85D-09 XBig12= 1.70D-12 1.50D-07. 3 vectors produced by pass 7 Test12= 1.29D-14 1.85D-09 XBig12= 2.02D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 309 with 54 vectors. Isotropic polarizability for W= 0.000000 121.81 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.30003 -10.19897 -10.18326 -10.17711 -10.17696 Alpha occ. eigenvalues -- -10.17611 -10.17589 -10.17509 -0.89204 -0.85818 Alpha occ. eigenvalues -- -0.76411 -0.75202 -0.66843 -0.61212 -0.58750 Alpha occ. eigenvalues -- -0.52117 -0.49247 -0.47542 -0.45460 -0.43836 Alpha occ. eigenvalues -- -0.42588 -0.41118 -0.39181 -0.36897 -0.34806 Alpha occ. eigenvalues -- -0.34382 -0.26498 -0.25899 -0.25097 Alpha virt. eigenvalues -- -0.02350 -0.01814 0.00463 0.01673 0.02494 Alpha virt. eigenvalues -- 0.02988 0.04346 0.04825 0.05485 0.06408 Alpha virt. eigenvalues -- 0.06968 0.07734 0.08369 0.09964 0.10673 Alpha virt. eigenvalues -- 0.11628 0.12285 0.12784 0.13054 0.13767 Alpha virt. eigenvalues -- 0.14282 0.14944 0.15792 0.17060 0.17150 Alpha virt. eigenvalues -- 0.17617 0.18037 0.18642 0.19367 0.19609 Alpha virt. eigenvalues -- 0.20395 0.21445 0.21530 0.21843 0.22641 Alpha virt. eigenvalues -- 0.22956 0.23441 0.24192 0.25212 0.25337 Alpha virt. eigenvalues -- 0.26092 0.27152 0.27610 0.28536 0.31168 Alpha virt. eigenvalues -- 0.31618 0.32341 0.33622 0.34304 0.35553 Alpha virt. eigenvalues -- 0.41386 0.46467 0.47947 0.49259 0.50282 Alpha virt. eigenvalues -- 0.50891 0.51507 0.51854 0.52930 0.53127 Alpha virt. eigenvalues -- 0.53538 0.54533 0.55015 0.56070 0.58527 Alpha virt. eigenvalues -- 0.59145 0.60819 0.62467 0.63774 0.63971 Alpha virt. eigenvalues -- 0.64322 0.64779 0.65309 0.67395 0.68313 Alpha virt. eigenvalues -- 0.68664 0.68922 0.70793 0.72686 0.75707 Alpha virt. eigenvalues -- 0.76156 0.76817 0.77225 0.77829 0.80280 Alpha virt. eigenvalues -- 0.80646 0.81519 0.81683 0.82195 0.83344 Alpha virt. eigenvalues -- 0.83662 0.84067 0.85640 0.88404 0.90385 Alpha virt. eigenvalues -- 0.96480 0.98981 0.99927 1.03854 1.05441 Alpha virt. eigenvalues -- 1.08783 1.13133 1.13508 1.15299 1.17847 Alpha virt. eigenvalues -- 1.18854 1.19887 1.22801 1.25118 1.27853 Alpha virt. eigenvalues -- 1.29849 1.30301 1.32158 1.32437 1.33600 Alpha virt. eigenvalues -- 1.35378 1.37374 1.38656 1.39879 1.44338 Alpha virt. eigenvalues -- 1.48051 1.48543 1.51531 1.52810 1.54914 Alpha virt. eigenvalues -- 1.56388 1.59367 1.61132 1.63956 1.67919 Alpha virt. eigenvalues -- 1.68926 1.71697 1.75856 1.78039 1.78868 Alpha virt. eigenvalues -- 1.79177 1.86344 1.91506 1.93081 1.98497 Alpha virt. eigenvalues -- 1.99220 2.02776 2.11377 2.16273 2.21546 Alpha virt. eigenvalues -- 2.23676 2.30069 2.32751 2.33835 2.34574 Alpha virt. eigenvalues -- 2.36022 2.37945 2.46122 2.56591 2.60055 Alpha virt. eigenvalues -- 2.64158 2.65952 2.66614 2.67167 2.71416 Alpha virt. eigenvalues -- 2.72870 2.74656 2.75338 2.77042 2.77590 Alpha virt. eigenvalues -- 2.80919 2.83714 2.84102 2.85712 2.87885 Alpha virt. eigenvalues -- 2.90087 2.95125 2.97033 3.05557 3.07631 Alpha virt. eigenvalues -- 3.09240 3.10796 3.14967 3.15975 3.17410 Alpha virt. eigenvalues -- 3.24808 3.26257 3.29043 3.30184 3.30354 Alpha virt. eigenvalues -- 3.32033 3.34643 3.38722 3.41286 3.42450 Alpha virt. eigenvalues -- 3.43936 3.47035 3.48477 3.51761 3.52645 Alpha virt. eigenvalues -- 3.55110 3.56289 3.59139 3.59839 3.61613 Alpha virt. eigenvalues -- 3.63649 3.65195 3.66848 3.70986 3.73726 Alpha virt. eigenvalues -- 3.75209 3.77441 3.78712 3.84723 3.87166 Alpha virt. eigenvalues -- 3.88678 3.92408 3.93713 3.95655 3.96993 Alpha virt. eigenvalues -- 4.07630 4.09305 4.16310 4.19743 4.31111 Alpha virt. eigenvalues -- 4.53266 4.57585 4.65796 4.80428 4.82706 Alpha virt. eigenvalues -- 4.84405 4.91802 5.00712 5.09625 5.11073 Alpha virt. eigenvalues -- 5.22249 5.28595 5.30374 23.64459 23.92141 Alpha virt. eigenvalues -- 23.99856 24.05173 24.09168 24.11195 24.18466 Alpha virt. eigenvalues -- 35.62481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.413158 -0.123184 0.005635 -0.020024 -0.147812 0.344212 2 C -0.123184 5.453361 0.231223 -0.003920 0.169971 -0.114979 3 N 0.005635 0.231223 6.697585 0.375775 -0.028898 -0.011173 4 H -0.020024 -0.003920 0.375775 0.455849 -0.007821 -0.005428 5 C -0.147812 0.169971 -0.028898 -0.007821 6.126614 -0.082958 6 C 0.344212 -0.114979 -0.011173 -0.005428 -0.082958 5.538867 7 C -0.457912 0.029555 -0.001746 0.000007 0.284085 0.191054 8 C 0.335533 -0.139390 -0.010049 -0.000431 -0.501323 0.360045 9 C 0.053493 0.040015 0.002188 0.012410 0.174819 -0.443563 10 H -0.063192 -0.011753 0.004319 0.000210 0.041249 -0.011619 11 H 0.030326 0.000712 0.000184 -0.000003 -0.011402 0.027966 12 H -0.005048 0.000459 -0.000027 0.000000 0.030668 -0.084256 13 H 0.019501 0.001879 -0.000001 0.000010 -0.065137 0.443713 14 H -0.078023 -0.009598 0.000406 0.000082 0.424755 -0.042166 15 H -0.070003 0.473941 -0.066450 -0.005885 -0.005198 0.030406 16 H -0.027194 0.434149 -0.058911 0.007999 0.027242 -0.005038 17 H 0.014430 -0.059466 0.392218 -0.036524 0.009658 0.001263 7 8 9 10 11 12 1 C -0.457912 0.335533 0.053493 -0.063192 0.030326 -0.005048 2 C 0.029555 -0.139390 0.040015 -0.011753 0.000712 0.000459 3 N -0.001746 -0.010049 0.002188 0.004319 0.000184 -0.000027 4 H 0.000007 -0.000431 0.012410 0.000210 -0.000003 0.000000 5 C 0.284085 -0.501323 0.174819 0.041249 -0.011402 0.030668 6 C 0.191054 0.360045 -0.443563 -0.011619 0.027966 -0.084256 7 C 5.277583 0.180325 0.245586 0.029792 -0.086381 0.456731 8 C 0.180325 5.474721 0.102425 -0.075594 0.457260 -0.087014 9 C 0.245586 0.102425 5.794066 0.426756 -0.077801 0.030150 10 H 0.029792 -0.075594 0.426756 0.561950 -0.005685 -0.000373 11 H -0.086381 0.457260 -0.077801 -0.005685 0.566546 -0.005066 12 H 0.456731 -0.087014 0.030150 -0.000373 -0.005066 0.566427 13 H -0.074372 0.024762 -0.009004 0.000093 -0.000369 -0.005238 14 H 0.027097 -0.007192 0.018737 -0.000348 0.000094 -0.000371 15 H -0.002843 -0.003729 -0.040020 0.000204 0.000022 -0.000002 16 H 0.001423 -0.003446 -0.034913 0.002247 -0.000025 -0.000002 17 H -0.000004 -0.000669 -0.000335 -0.000383 -0.000001 0.000000 13 14 15 16 17 1 C 0.019501 -0.078023 -0.070003 -0.027194 0.014430 2 C 0.001879 -0.009598 0.473941 0.434149 -0.059466 3 N -0.000001 0.000406 -0.066450 -0.058911 0.392218 4 H 0.000010 0.000082 -0.005885 0.007999 -0.036524 5 C -0.065137 0.424755 -0.005198 0.027242 0.009658 6 C 0.443713 -0.042166 0.030406 -0.005038 0.001263 7 C -0.074372 0.027097 -0.002843 0.001423 -0.000004 8 C 0.024762 -0.007192 -0.003729 -0.003446 -0.000669 9 C -0.009004 0.018737 -0.040020 -0.034913 -0.000335 10 H 0.000093 -0.000348 0.000204 0.002247 -0.000383 11 H -0.000369 0.000094 0.000022 -0.000025 -0.000001 12 H -0.005238 -0.000371 -0.000002 -0.000002 0.000000 13 H 0.566083 -0.005510 -0.000061 0.000018 -0.000001 14 H -0.005510 0.564192 0.006415 0.000154 -0.000079 15 H -0.000061 0.006415 0.623560 -0.043039 -0.002386 16 H 0.000018 0.000154 -0.043039 0.582526 -0.005107 17 H -0.000001 -0.000079 -0.002386 -0.005107 0.450535 Mulliken charges: 1 1 C 0.776106 2 C -0.372977 3 N -0.532279 4 H 0.227694 5 C -0.438512 6 C -0.136346 7 C -0.099979 8 C -0.106234 9 C -0.295008 10 H 0.102129 11 H 0.103624 12 H 0.102962 13 H 0.103634 14 H 0.101355 15 H 0.105067 16 H 0.121915 17 H 0.236850 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.776106 2 C -0.145995 3 N -0.067735 5 C -0.337157 6 C -0.032712 7 C 0.002983 8 C -0.002610 9 C -0.192880 APT charges: 1 1 C 0.000313 2 C 0.518152 3 N -0.616161 4 H 0.166731 5 C -0.066014 6 C -0.038090 7 C -0.058893 8 C -0.036415 9 C -0.056193 10 H 0.045331 11 H 0.035669 12 H 0.040825 13 H 0.037252 14 H 0.039185 15 H -0.105644 16 H -0.056433 17 H 0.150383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000313 2 C 0.356075 3 N -0.299047 5 C -0.026828 6 C -0.000838 7 C -0.018067 8 C -0.000746 9 C -0.010862 Electronic spatial extent (au): = 1018.8901 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7842 Y= 1.5678 Z= -0.3923 Tot= 1.7963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3930 YY= -46.0306 ZZ= -51.6446 XY= -3.8680 XZ= 2.0965 YZ= 2.4079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6298 YY= -0.0079 ZZ= -5.6219 XY= -3.8680 XZ= 2.0965 YZ= 2.4079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7605 YYY= 2.7407 ZZZ= 2.4761 XYY= 5.4749 XXY= 8.6848 XXZ= 2.5116 XZZ= -9.4293 YZZ= 2.1906 YYZ= -1.5550 XYZ= -4.9245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -809.6063 YYYY= -301.6061 ZZZZ= -110.1440 XXXY= -19.9993 XXXZ= 6.1678 YYYX= -7.8492 YYYZ= 4.7914 ZZZX= -7.1559 ZZZY= 4.9921 XXYY= -215.1513 XXZZ= -183.7429 YYZZ= -80.7104 XXYZ= 13.8787 YYXZ= 6.6796 ZZXY= -5.0896 N-N= 3.409420476933D+02 E-N=-1.441373782206D+03 KE= 3.255598439628D+02 Exact polarizability: 148.288 0.141 132.768 7.289 0.228 84.382 Approx polarizability: 164.559 0.561 157.516 10.664 1.718 95.714 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.7778 -7.0188 0.0004 0.0004 0.0006 9.1826 Low frequencies --- 26.0153 141.2721 242.5680 Diagonal vibrational polarizability: 46.8524657 11.4282055 136.8131907 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 -- 25.2009 141.2648 242.5676 Red. masses -- 2.8928 3.3185 1.1554 Frc consts -- 0.0011 0.0390 0.0401 IR Inten -- 3.0855 6.3632 71.2117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 -0.06 -0.01 0.05 -0.18 -0.01 -0.04 0.01 2 6 -0.00 -0.14 -0.06 -0.03 0.04 -0.01 0.01 0.02 -0.02 3 7 0.03 0.23 0.11 0.22 -0.09 0.11 -0.03 0.01 -0.05 4 1 0.10 0.45 -0.07 0.48 -0.22 0.16 0.51 -0.39 0.15 5 6 -0.07 -0.05 0.05 0.00 0.03 -0.15 -0.03 -0.03 0.02 6 6 -0.07 0.01 0.11 -0.03 -0.01 0.04 -0.03 0.01 -0.01 7 6 -0.01 0.03 0.04 -0.08 -0.02 0.18 0.00 0.02 -0.02 8 6 0.06 0.00 -0.07 -0.08 -0.01 0.06 0.02 0.01 0.01 9 6 0.06 -0.05 -0.12 -0.05 0.03 -0.13 0.01 -0.03 0.03 10 1 0.12 -0.07 -0.21 -0.06 0.05 -0.17 0.04 -0.05 0.04 11 1 0.11 0.02 -0.13 -0.12 -0.02 0.15 0.05 0.02 0.02 12 1 -0.01 0.07 0.08 -0.12 -0.05 0.37 0.01 0.05 -0.06 13 1 -0.12 0.03 0.19 -0.02 -0.02 0.10 -0.05 0.03 -0.02 14 1 -0.12 -0.07 0.09 0.03 0.04 -0.20 -0.06 -0.04 0.03 15 1 -0.00 -0.22 -0.37 -0.10 0.05 0.11 0.08 0.05 0.05 16 1 -0.03 -0.40 0.14 -0.15 0.09 -0.01 -0.02 0.09 -0.07 17 1 0.02 0.23 0.14 0.17 0.03 0.37 -0.04 0.68 0.20 4 5 6 A A A Frequencies -- 301.6291 373.0499 416.9015 Red. masses -- 2.9972 2.6386 2.8402 Frc consts -- 0.1607 0.2164 0.2909 IR Inten -- 0.7785 16.1502 0.0897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.03 0.00 -0.11 -0.06 0.00 -0.01 -0.01 2 6 0.04 -0.11 -0.15 0.05 0.16 -0.02 0.01 0.01 -0.00 3 7 0.18 -0.03 -0.03 0.17 0.05 -0.03 0.01 0.00 0.00 4 1 0.33 0.01 -0.09 -0.10 0.20 -0.09 -0.03 0.04 -0.02 5 6 -0.01 0.08 0.14 -0.09 -0.09 0.04 -0.04 -0.01 0.21 6 6 0.00 -0.01 0.04 -0.11 0.02 0.04 0.02 0.01 -0.19 7 6 -0.04 -0.04 -0.14 -0.04 0.05 -0.09 -0.01 0.00 -0.01 8 6 -0.11 -0.01 0.01 0.01 -0.01 0.03 -0.04 -0.01 0.21 9 6 -0.10 0.07 0.13 -0.01 -0.12 0.08 0.03 -0.00 -0.19 10 1 -0.19 0.12 0.19 0.01 -0.15 0.21 0.08 0.01 -0.44 11 1 -0.15 -0.04 0.00 0.09 0.03 0.08 -0.07 -0.02 0.46 12 1 -0.01 -0.08 -0.34 -0.02 0.11 -0.18 -0.00 0.01 -0.04 13 1 0.06 -0.05 0.05 -0.17 0.05 0.10 0.07 0.02 -0.44 14 1 0.02 0.10 0.21 -0.19 -0.13 0.09 -0.09 -0.02 0.46 15 1 -0.14 -0.21 -0.38 0.22 0.27 0.23 0.01 0.01 0.01 16 1 0.19 -0.36 -0.02 -0.15 0.41 -0.14 0.01 0.02 -0.01 17 1 0.14 -0.02 0.13 0.15 -0.40 -0.06 0.01 -0.04 -0.02 7 8 9 A A A Frequencies -- 494.6531 590.0876 636.2319 Red. masses -- 3.6921 3.4664 6.3763 Frc consts -- 0.5323 0.7111 1.5207 IR Inten -- 8.6427 15.8187 0.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.26 0.17 0.01 -0.14 -0.01 -0.14 -0.01 2 6 0.21 -0.01 0.06 0.17 -0.07 0.13 -0.00 -0.04 -0.01 3 7 0.09 0.02 -0.06 -0.10 -0.02 0.04 -0.01 -0.01 0.01 4 1 0.03 0.00 -0.03 -0.20 -0.04 0.08 0.01 0.01 -0.01 5 6 -0.04 0.06 -0.02 0.03 0.11 -0.07 0.22 -0.22 0.03 6 6 -0.06 0.07 -0.12 -0.03 0.09 0.10 0.27 0.22 0.05 7 6 -0.20 0.01 0.13 -0.13 0.01 -0.16 0.01 0.14 0.01 8 6 -0.06 -0.05 -0.12 -0.06 -0.08 0.08 -0.24 0.26 -0.03 9 6 -0.04 -0.07 -0.02 -0.00 -0.06 -0.07 -0.25 -0.18 -0.05 10 1 -0.09 0.00 -0.28 -0.17 0.02 0.15 -0.12 -0.27 -0.04 11 1 0.07 -0.00 -0.35 -0.02 -0.04 0.41 -0.09 0.33 -0.02 12 1 -0.21 0.02 0.23 -0.14 -0.00 -0.15 -0.02 -0.29 -0.02 13 1 0.05 0.03 -0.35 0.03 -0.00 0.43 0.14 0.31 0.01 14 1 -0.12 0.01 -0.26 -0.11 0.06 0.13 0.08 -0.29 -0.00 15 1 0.25 -0.03 -0.02 0.16 -0.08 0.13 0.00 -0.05 -0.06 16 1 0.36 -0.05 0.04 0.13 -0.06 0.13 0.00 -0.08 0.02 17 1 0.11 0.05 -0.16 -0.02 0.30 -0.27 -0.01 0.00 0.01 10 11 12 A A A Frequencies -- 713.5521 764.1552 799.5642 Red. masses -- 1.6242 2.2562 2.8704 Frc consts -- 0.4872 0.7762 1.0812 IR Inten -- 77.5808 57.4086 39.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 -0.08 -0.00 0.17 -0.01 0.01 -0.15 2 6 -0.00 -0.01 -0.00 0.05 0.00 0.05 0.18 -0.06 0.08 3 7 -0.01 0.00 -0.00 0.05 0.02 -0.04 0.01 -0.03 0.02 4 1 -0.01 0.01 -0.01 0.03 -0.06 0.02 -0.16 0.16 -0.08 5 6 -0.01 0.01 0.07 -0.02 -0.08 -0.10 -0.06 -0.10 0.03 6 6 0.03 0.01 -0.13 -0.05 -0.08 0.00 -0.08 -0.13 -0.02 7 6 -0.02 -0.00 0.06 0.09 0.00 -0.11 0.09 -0.02 0.09 8 6 0.02 -0.00 -0.13 -0.04 0.08 0.02 -0.07 0.15 -0.02 9 6 -0.01 -0.01 0.06 -0.01 0.07 -0.10 -0.05 0.13 0.04 10 1 -0.09 -0.01 0.49 0.02 0.03 0.04 -0.00 0.11 0.07 11 1 -0.03 -0.01 0.20 -0.22 0.02 0.49 -0.21 0.07 -0.31 12 1 -0.11 -0.02 0.59 0.00 -0.01 0.43 0.15 -0.01 -0.26 13 1 -0.02 -0.01 0.20 -0.24 -0.03 0.51 -0.18 -0.02 -0.32 14 1 -0.09 -0.01 0.49 -0.01 -0.07 0.06 -0.00 -0.07 0.06 15 1 -0.00 -0.01 0.00 0.06 -0.03 -0.08 0.18 -0.03 0.19 16 1 -0.02 0.00 -0.00 0.21 -0.09 0.06 0.10 0.03 0.05 17 1 -0.00 0.03 -0.01 0.05 -0.04 -0.04 0.10 0.39 -0.37 13 14 15 A A A Frequencies -- 857.8996 864.7943 934.2192 Red. masses -- 1.2496 1.2935 1.4359 Frc consts -- 0.5419 0.5699 0.7384 IR Inten -- 1.9675 129.2648 4.5574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.00 0.05 -0.02 -0.00 0.08 2 6 -0.00 0.01 0.01 -0.01 -0.04 -0.08 -0.03 -0.01 -0.01 3 7 0.00 0.01 -0.01 -0.00 -0.08 0.06 0.01 -0.01 -0.01 4 1 -0.00 -0.07 0.05 0.01 0.55 -0.40 0.06 0.15 -0.14 5 6 0.01 0.00 -0.07 0.01 0.02 -0.00 0.02 0.01 -0.11 6 6 0.01 0.00 -0.07 0.02 0.01 -0.01 0.01 0.01 0.01 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.02 -0.00 0.09 8 6 -0.01 -0.00 0.07 0.00 -0.01 0.01 0.00 -0.01 0.01 9 6 -0.01 -0.00 0.08 0.00 0.00 0.02 0.02 -0.00 -0.10 10 1 0.09 0.01 -0.48 0.03 0.01 -0.18 -0.10 -0.02 0.51 11 1 0.08 0.02 -0.49 -0.00 -0.01 0.02 0.02 -0.00 -0.01 12 1 0.00 0.00 -0.02 -0.04 -0.02 0.18 0.09 0.02 -0.55 13 1 -0.08 -0.02 0.46 0.01 -0.01 0.16 0.02 0.01 -0.04 14 1 -0.09 -0.02 0.50 0.02 0.03 -0.05 -0.10 -0.01 0.56 15 1 -0.01 -0.01 -0.05 0.01 0.06 0.33 -0.02 0.01 0.06 16 1 0.01 -0.03 0.03 -0.09 0.26 -0.26 0.04 0.05 -0.07 17 1 -0.00 -0.05 0.00 0.03 0.40 -0.04 0.00 0.06 0.04 16 17 18 A A A Frequencies -- 985.5923 989.2702 1005.6241 Red. masses -- 1.4674 1.8133 1.3087 Frc consts -- 0.8398 1.0456 0.7798 IR Inten -- 9.8143 44.3710 0.9527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.04 -0.00 -0.00 0.00 0.00 2 6 -0.01 -0.08 0.02 0.03 0.17 -0.05 -0.01 0.01 0.01 3 7 0.00 0.04 -0.03 -0.01 -0.09 0.08 0.01 -0.01 -0.01 4 1 0.08 -0.04 0.01 -0.17 0.10 -0.01 -0.01 0.03 -0.03 5 6 -0.02 0.01 0.08 -0.00 -0.03 0.04 0.00 0.01 -0.03 6 6 0.03 0.01 -0.08 -0.02 -0.02 -0.06 -0.01 0.00 0.08 7 6 -0.01 -0.01 0.00 0.02 0.03 0.02 0.03 0.01 -0.09 8 6 -0.03 0.01 0.08 0.02 -0.03 0.04 -0.01 -0.01 0.09 9 6 0.03 0.04 -0.08 -0.02 -0.07 -0.05 -0.00 -0.01 -0.04 10 1 -0.08 0.03 0.44 -0.08 -0.08 0.24 -0.07 -0.02 0.28 11 1 0.03 0.01 -0.46 0.15 0.02 -0.17 0.10 0.01 -0.52 12 1 -0.00 -0.06 -0.04 0.05 0.15 -0.08 -0.08 -0.01 0.57 13 1 -0.04 -0.02 0.47 -0.15 0.02 0.28 0.07 0.03 -0.47 14 1 0.06 0.02 -0.44 0.08 -0.01 -0.24 -0.04 -0.00 0.22 15 1 0.15 0.01 0.18 -0.35 -0.01 -0.40 -0.05 -0.01 -0.02 16 1 -0.13 0.12 -0.08 0.31 -0.26 0.18 0.02 -0.02 0.02 17 1 -0.02 -0.13 0.07 0.04 0.29 -0.14 0.01 0.05 -0.03 19 20 21 A A A Frequencies -- 1016.8218 1031.7910 1048.7278 Red. masses -- 5.2386 2.7478 2.1032 Frc consts -- 3.1912 1.7236 1.3629 IR Inten -- 3.5121 22.1414 2.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.08 0.02 -0.03 -0.00 0.00 -0.00 2 6 -0.05 -0.06 0.13 -0.13 -0.02 0.19 -0.06 -0.01 0.06 3 7 0.08 0.03 -0.09 0.13 0.01 -0.13 0.04 0.01 -0.05 4 1 -0.01 0.05 -0.09 -0.06 0.15 -0.20 -0.00 0.06 -0.08 5 6 -0.16 0.29 -0.00 0.03 -0.12 0.02 0.04 0.08 0.01 6 6 0.02 0.04 -0.01 0.05 0.10 0.01 -0.03 -0.16 -0.01 7 6 0.35 -0.03 0.07 -0.07 0.02 -0.01 -0.12 0.01 -0.02 8 6 -0.00 -0.03 -0.02 0.05 -0.12 -0.00 -0.00 0.17 0.01 9 6 -0.19 -0.26 -0.03 0.04 0.08 0.02 0.03 -0.09 0.00 10 1 -0.19 -0.26 -0.13 -0.01 0.12 -0.07 0.32 -0.29 0.05 11 1 -0.08 -0.08 0.07 0.02 -0.13 0.04 0.33 0.34 0.07 12 1 0.38 -0.05 -0.01 -0.06 0.05 -0.03 -0.13 -0.00 -0.02 13 1 -0.02 0.07 0.07 -0.02 0.14 0.04 0.27 -0.38 0.04 14 1 -0.19 0.29 -0.11 -0.00 -0.14 -0.09 0.33 0.21 0.04 15 1 -0.13 -0.06 0.15 -0.38 -0.09 0.08 -0.16 -0.03 0.04 16 1 -0.12 -0.02 0.12 -0.09 -0.15 0.27 -0.05 -0.05 0.09 17 1 0.12 0.17 -0.26 0.21 0.42 -0.46 0.06 0.12 -0.13 22 23 24 A A A Frequencies -- 1100.9032 1165.6458 1177.1403 Red. masses -- 1.5670 1.2761 1.1275 Frc consts -- 1.1190 1.0216 0.9205 IR Inten -- 4.4569 1.5312 0.1719 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.07 0.03 -0.04 -0.02 -0.00 0.00 2 6 -0.01 -0.06 0.02 -0.03 0.02 0.08 0.01 -0.01 -0.01 3 7 -0.01 0.03 -0.02 -0.04 0.01 -0.05 0.00 0.00 0.01 4 1 0.10 0.03 -0.06 0.28 0.23 -0.29 -0.04 -0.04 0.05 5 6 0.10 -0.04 0.02 -0.02 -0.02 0.01 -0.00 -0.01 -0.00 6 6 -0.07 -0.06 -0.01 0.00 -0.02 0.00 0.04 -0.03 0.01 7 6 0.01 0.08 0.00 0.01 0.01 0.00 0.00 0.07 0.00 8 6 0.04 -0.05 0.00 -0.04 0.01 -0.01 -0.04 -0.03 -0.01 9 6 -0.10 -0.03 -0.01 0.03 -0.02 0.02 0.00 -0.01 -0.00 10 1 -0.44 0.21 -0.10 0.11 -0.07 -0.02 0.13 -0.10 0.03 11 1 0.24 0.04 0.05 -0.15 -0.04 -0.03 -0.41 -0.20 -0.08 12 1 0.04 0.52 0.03 0.01 0.02 0.01 0.05 0.68 0.03 13 1 -0.26 0.07 -0.04 0.01 -0.02 -0.01 0.40 -0.28 0.06 14 1 0.44 0.11 0.07 -0.21 -0.12 -0.09 -0.09 -0.05 -0.01 15 1 0.01 -0.02 0.16 -0.29 -0.04 0.11 0.06 0.01 -0.00 16 1 0.03 0.08 -0.10 0.58 0.03 -0.13 -0.09 0.00 0.01 17 1 -0.04 -0.11 0.12 -0.13 -0.16 0.40 0.02 0.02 -0.06 25 26 27 A A A Frequencies -- 1196.8251 1228.6564 1290.0592 Red. masses -- 1.1429 2.4678 1.5635 Frc consts -- 0.9646 2.1949 1.5331 IR Inten -- 0.0858 4.5694 4.6766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.29 -0.05 0.08 -0.01 -0.12 -0.03 2 6 -0.00 -0.00 -0.00 -0.12 0.03 -0.03 -0.03 0.06 0.08 3 7 0.00 0.00 -0.00 0.02 -0.01 -0.02 -0.01 -0.07 -0.04 4 1 -0.00 -0.00 0.00 -0.09 0.00 -0.01 0.13 0.27 -0.31 5 6 0.05 0.02 0.01 0.05 0.01 0.01 0.03 0.04 0.01 6 6 -0.04 0.03 -0.01 -0.08 -0.05 -0.02 -0.04 0.04 -0.01 7 6 -0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.05 -0.00 8 6 -0.05 -0.02 -0.01 -0.06 0.08 -0.01 0.05 0.03 0.01 9 6 0.04 -0.03 0.01 0.04 -0.00 0.00 -0.04 0.04 -0.00 10 1 0.41 -0.28 0.07 -0.26 0.22 -0.04 -0.10 0.09 -0.03 11 1 -0.43 -0.21 -0.08 -0.33 -0.04 -0.05 -0.13 -0.06 -0.02 12 1 -0.01 -0.01 -0.00 0.02 0.04 0.00 0.01 0.07 0.00 13 1 -0.41 0.28 -0.06 -0.21 0.03 -0.03 0.14 -0.08 0.02 14 1 0.44 0.21 0.08 -0.33 -0.18 -0.04 0.14 0.10 0.01 15 1 0.00 0.00 0.01 -0.27 -0.01 -0.06 0.55 0.07 -0.44 16 1 -0.02 -0.00 0.01 -0.55 -0.07 0.18 -0.05 -0.14 0.23 17 1 0.00 -0.00 -0.01 0.04 0.13 -0.11 -0.08 0.02 0.28 28 29 30 A A A Frequencies -- 1336.9788 1365.7277 1416.7436 Red. masses -- 2.8753 1.2711 1.3900 Frc consts -- 3.0282 1.3969 1.6438 IR Inten -- 0.8700 1.3455 32.6970 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 -0.00 -0.10 -0.01 -0.04 -0.00 0.01 2 6 -0.01 0.01 0.03 -0.01 0.01 -0.02 0.16 0.03 -0.01 3 7 -0.01 -0.04 -0.02 0.01 0.02 0.01 -0.05 -0.00 -0.04 4 1 0.08 0.14 -0.17 -0.05 -0.07 0.09 0.21 0.11 -0.19 5 6 -0.16 -0.06 -0.03 -0.05 -0.01 -0.01 -0.01 -0.01 -0.00 6 6 0.13 -0.09 0.02 -0.02 0.03 -0.00 -0.01 0.02 -0.00 7 6 0.01 0.18 0.01 0.00 0.05 0.00 0.00 0.00 0.00 8 6 -0.15 -0.06 -0.03 0.03 0.03 0.01 0.02 -0.01 0.00 9 6 0.16 -0.09 0.02 0.06 -0.02 0.01 -0.01 0.01 -0.00 10 1 -0.25 0.20 -0.04 -0.39 0.29 -0.06 0.02 -0.02 0.01 11 1 0.08 0.05 0.02 -0.32 -0.14 -0.06 -0.01 -0.02 -0.00 12 1 -0.02 -0.26 -0.02 -0.02 -0.27 -0.01 -0.00 -0.05 -0.00 13 1 -0.10 0.07 -0.02 0.29 -0.18 0.04 0.09 -0.05 0.02 14 1 0.27 0.15 0.05 0.43 0.22 0.08 0.08 0.03 0.03 15 1 0.50 0.06 -0.25 -0.27 -0.02 0.12 -0.48 -0.07 0.22 16 1 -0.33 -0.05 0.18 0.25 0.01 -0.10 -0.55 -0.16 0.37 17 1 -0.05 0.01 0.14 0.03 0.01 -0.09 -0.11 -0.16 0.26 31 32 33 A A A Frequencies -- 1484.8182 1507.7313 1529.2836 Red. masses -- 2.0812 1.1153 2.1387 Frc consts -- 2.7034 1.4938 2.9470 IR Inten -- 9.2728 3.2628 8.7328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 -0.01 0.02 0.01 -0.00 0.13 -0.02 0.02 2 6 0.01 0.04 -0.02 -0.05 0.02 -0.07 -0.03 -0.00 0.01 3 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 4 1 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.04 -0.01 0.02 5 6 -0.08 0.06 -0.01 0.00 -0.01 0.00 -0.07 -0.09 -0.01 6 6 0.13 -0.00 0.02 -0.02 0.01 -0.00 -0.10 0.11 -0.01 7 6 -0.01 -0.13 -0.01 0.01 0.02 0.00 0.10 -0.00 0.02 8 6 -0.13 0.02 -0.02 -0.00 -0.01 -0.00 -0.12 -0.10 -0.02 9 6 0.08 0.05 0.02 -0.02 0.01 -0.00 -0.05 0.10 -0.01 10 1 -0.09 0.19 -0.01 0.05 -0.04 0.01 0.39 -0.19 0.06 11 1 0.30 0.24 0.06 0.03 -0.00 0.00 0.45 0.17 0.08 12 1 0.04 0.62 0.03 0.01 -0.06 0.00 0.12 -0.02 0.02 13 1 -0.27 0.30 -0.04 0.06 -0.05 0.01 0.40 -0.23 0.06 14 1 0.14 0.18 0.03 0.01 -0.01 0.01 0.40 0.13 0.07 15 1 -0.18 0.02 0.15 0.29 0.24 0.60 -0.08 -0.04 -0.13 16 1 0.13 -0.13 0.07 0.20 -0.58 0.32 -0.04 0.12 -0.08 17 1 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 0.03 0.01 34 35 36 A A A Frequencies -- 1618.9486 1635.3583 1644.8522 Red. masses -- 5.2725 2.2474 1.5235 Frc consts -- 8.1420 3.5413 2.4285 IR Inten -- 0.3941 12.3446 31.4789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.29 -0.01 -0.11 -0.00 -0.02 0.08 -0.01 0.01 2 6 0.01 0.03 0.00 0.00 0.02 0.00 -0.03 0.02 -0.00 3 7 0.01 0.00 -0.00 -0.04 0.00 0.04 -0.05 0.00 0.05 4 1 -0.07 -0.00 0.02 0.60 0.01 -0.12 0.65 0.01 -0.13 5 6 0.11 0.18 0.03 0.15 0.04 0.03 -0.09 -0.02 -0.02 6 6 0.06 -0.21 0.00 -0.13 0.04 -0.02 0.08 -0.03 0.01 7 6 0.02 0.35 0.01 0.07 -0.00 0.01 -0.04 0.01 -0.01 8 6 -0.07 -0.19 -0.02 -0.14 -0.03 -0.03 0.08 0.01 0.01 9 6 -0.08 0.19 -0.01 0.15 -0.05 0.02 -0.09 0.04 -0.01 10 1 0.28 -0.05 0.05 -0.15 0.16 -0.02 0.10 -0.10 0.01 11 1 0.21 -0.07 0.03 0.14 0.12 0.03 -0.07 -0.06 -0.01 12 1 -0.05 -0.49 -0.03 0.08 -0.01 0.01 -0.04 -0.01 -0.01 13 1 -0.26 -0.01 -0.04 0.11 -0.13 0.01 -0.07 0.07 -0.01 14 1 -0.31 -0.02 -0.06 -0.17 -0.12 -0.03 0.10 0.08 0.02 15 1 -0.21 -0.03 -0.01 0.03 0.02 -0.01 0.04 0.03 -0.04 16 1 0.11 0.00 -0.02 0.02 -0.03 0.03 -0.00 -0.02 0.02 17 1 -0.00 0.03 0.05 0.09 -0.24 -0.53 0.10 -0.26 -0.61 37 38 39 A A A Frequencies -- 2984.8102 3047.6255 3154.6063 Red. masses -- 1.0694 1.0928 1.0868 Frc consts -- 5.6132 5.9800 6.3722 IR Inten -- 102.6730 36.4304 10.7008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.03 -0.02 -0.06 -0.06 0.00 -0.00 0.00 3 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.06 0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.03 0.00 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.07 -0.11 -0.02 11 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.10 0.20 -0.01 12 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.26 -0.02 0.04 13 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.26 -0.40 -0.06 14 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.34 0.72 -0.04 15 1 -0.21 0.92 -0.21 -0.06 0.21 -0.06 -0.00 0.01 -0.00 16 1 -0.05 -0.16 -0.18 0.25 0.56 0.75 -0.00 0.00 -0.00 17 1 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3158.7891 3167.6876 3174.8279 Red. masses -- 1.0867 1.0900 1.0937 Frc consts -- 6.3887 6.4443 6.4954 IR Inten -- 2.4423 13.9361 53.3304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 7 -0.00 0.00 -0.00 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 0.01 -0.03 0.00 -0.01 0.03 -0.00 0.01 -0.02 0.00 6 6 -0.00 0.00 0.00 0.02 0.03 0.00 -0.03 -0.04 -0.01 7 6 0.02 -0.00 0.00 -0.05 0.00 -0.01 -0.01 0.00 -0.00 8 6 -0.02 0.05 -0.00 0.01 -0.00 0.00 0.02 -0.05 0.00 9 6 -0.03 -0.05 -0.01 -0.03 -0.04 -0.01 -0.02 -0.03 -0.01 10 1 0.36 0.54 0.08 0.30 0.45 0.07 0.25 0.37 0.06 11 1 0.25 -0.54 0.02 -0.03 0.07 -0.00 -0.26 0.54 -0.02 12 1 -0.28 0.02 -0.05 0.62 -0.05 0.10 0.06 -0.01 0.01 13 1 -0.01 -0.02 -0.00 -0.22 -0.32 -0.05 0.33 0.50 0.07 14 1 -0.15 0.33 -0.02 0.16 -0.34 0.02 -0.11 0.22 -0.01 15 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 3185.3546 3474.8704 3547.7688 Red. masses -- 1.0974 1.0501 1.0926 Frc consts -- 6.5604 7.4706 8.1027 IR Inten -- 19.8827 0.8033 2.8200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 7 -0.00 -0.00 0.00 -0.04 0.03 0.03 -0.06 -0.03 -0.05 4 1 0.00 0.00 0.00 -0.15 -0.42 -0.58 0.11 0.41 0.53 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.06 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.02 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.13 -0.19 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 0.20 -0.43 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.65 -0.05 0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.27 0.41 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.08 0.16 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 17 1 0.00 0.00 0.00 0.66 -0.01 0.15 0.72 -0.04 0.15 ------------------- - 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 7 and mass 14.00307 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 107.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 384.237073 1237.407937 1504.292979 X 0.999956 -0.007920 0.005085 Y 0.007874 0.999928 0.009051 Z -0.005156 -0.009011 0.999946 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22542 0.07000 0.05758 Rotational constants (GHZ): 4.69695 1.45849 1.19973 Zero-point vibrational energy 381785.9 (Joules/Mol) 91.24901 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.26 203.25 349.00 433.98 536.74 (Kelvin) 599.83 711.70 849.00 915.40 1026.64 1099.45 1150.39 1234.33 1244.25 1344.13 1418.05 1423.34 1446.87 1462.98 1484.52 1508.89 1583.95 1677.10 1693.64 1721.96 1767.76 1856.11 1923.61 1964.98 2038.38 2136.32 2169.29 2200.30 2329.31 2352.92 2366.58 4294.48 4384.85 4538.77 4544.79 4557.60 4567.87 4583.01 4999.56 5104.45 Zero-point correction= 0.145415 (Hartree/Particle) Thermal correction to Energy= 0.152686 Thermal correction to Enthalpy= 0.153630 Thermal correction to Gibbs Free Energy= 0.112896 Sum of electronic and zero-point Energies= -326.871013 Sum of electronic and thermal Energies= -326.863742 Sum of electronic and thermal Enthalpies= -326.862798 Sum of electronic and thermal Free Energies= -326.903532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.812 27.435 85.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.922 Rotational 0.889 2.981 28.061 Vibrational 94.034 21.474 17.750 Vibration 1 0.593 1.985 6.175 Vibration 2 0.615 1.912 2.787 Vibration 3 0.659 1.775 1.784 Vibration 4 0.694 1.671 1.408 Vibration 5 0.744 1.527 1.067 Vibration 6 0.780 1.434 0.903 Vibration 7 0.850 1.262 0.672 Vibration 8 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.117923D-51 -51.928400 -119.569560 Total V=0 0.906968D+15 14.957592 34.441128 Vib (Bot) 0.894448D-65 -65.048445 -149.779580 Vib (Bot) 1 0.821785D+01 0.914758 2.106309 Vib (Bot) 2 0.143890D+01 0.158031 0.363879 Vib (Bot) 3 0.807405D+00 -0.092909 -0.213930 Vib (Bot) 4 0.629919D+00 -0.200716 -0.462165 Vib (Bot) 5 0.487009D+00 -0.312463 -0.719472 Vib (Bot) 6 0.422172D+00 -0.374511 -0.862343 Vib (Bot) 7 0.333832D+00 -0.476472 -1.097117 Vib (Bot) 8 0.255623D+00 -0.592401 -1.364053 Vib (V=0) 0.687935D+02 1.837547 4.231109 Vib (V=0) 1 0.873305D+01 0.941166 2.167115 Vib (V=0) 2 0.202330D+01 0.306060 0.704728 Vib (V=0) 3 0.144969D+01 0.161274 0.371346 Vib (V=0) 4 0.130424D+01 0.115357 0.265618 Vib (V=0) 5 0.119798D+01 0.078450 0.180638 Vib (V=0) 6 0.115439D+01 0.062353 0.143574 Vib (V=0) 7 0.110120D+01 0.041867 0.096402 Vib (V=0) 8 0.106155D+01 0.025942 0.059734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.435489D+08 7.638977 17.589394 Rotational 0.302739D+06 5.481068 12.620625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002219 -0.000005999 -0.000002459 2 6 0.000004116 -0.000007871 0.000003389 3 7 -0.000004576 0.000000677 -0.000001424 4 1 -0.000002152 -0.000003693 0.000002318 5 6 -0.000000050 0.000004858 -0.000004608 6 6 0.000002573 -0.000001246 0.000002801 7 6 0.000002848 0.000002693 -0.000000253 8 6 0.000001937 -0.000000522 -0.000001527 9 6 -0.000005916 0.000009988 0.000003477 10 1 0.000001626 0.000002301 -0.000000995 11 1 0.000003015 0.000002317 -0.000001632 12 1 0.000003679 0.000001041 -0.000000215 13 1 0.000001644 0.000001915 0.000001011 14 1 -0.000000398 -0.000000626 0.000001105 15 1 -0.000005123 -0.000001104 -0.000000998 16 1 -0.000001112 -0.000001480 0.000000154 17 1 -0.000004330 -0.000003249 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009988 RMS 0.000003208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010963 RMS 0.000002104 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00028 0.00258 0.01602 0.01702 0.01738 Eigenvalues --- 0.02034 0.02338 0.02461 0.02632 0.02867 Eigenvalues --- 0.02929 0.03259 0.05232 0.05784 0.08688 Eigenvalues --- 0.10766 0.11318 0.11784 0.12334 0.12473 Eigenvalues --- 0.12713 0.14845 0.16660 0.18036 0.19355 Eigenvalues --- 0.19551 0.19642 0.22075 0.27633 0.29501 Eigenvalues --- 0.31052 0.32231 0.34813 0.35094 0.35439 Eigenvalues --- 0.35459 0.35541 0.35726 0.40397 0.40718 Eigenvalues --- 0.44044 0.44220 0.45518 0.45728 0.49968 Angle between quadratic step and forces= 83.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017224 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85640 0.00000 0.00000 0.00000 0.00000 2.85640 R2 2.63626 0.00000 0.00000 0.00001 0.00001 2.63627 R3 2.64253 -0.00001 0.00000 -0.00003 -0.00003 2.64250 R4 2.78966 -0.00000 0.00000 -0.00002 -0.00002 2.78964 R5 2.07323 0.00000 0.00000 0.00001 0.00001 2.07324 R6 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 R7 1.92133 -0.00000 0.00000 -0.00001 -0.00001 1.92132 R8 1.92084 -0.00000 0.00000 -0.00000 -0.00000 1.92083 R9 2.63455 -0.00000 0.00000 -0.00001 -0.00001 2.63454 R10 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R11 2.62795 0.00000 0.00000 0.00001 0.00001 2.62796 R12 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R13 2.63499 -0.00000 0.00000 -0.00001 -0.00001 2.63498 R14 2.04774 0.00000 0.00000 -0.00000 -0.00000 2.04774 R15 2.62705 -0.00000 0.00000 0.00000 0.00000 2.62705 R16 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04823 R17 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 A1 2.10849 0.00001 0.00000 0.00003 0.00003 2.10852 A2 2.10593 -0.00001 0.00000 -0.00003 -0.00003 2.10590 A3 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A4 1.94193 -0.00000 0.00000 -0.00002 -0.00002 1.94191 A5 1.90039 -0.00000 0.00000 -0.00001 -0.00001 1.90038 A6 1.91075 0.00000 0.00000 0.00001 0.00001 1.91077 A7 1.97028 0.00000 0.00000 0.00002 0.00002 1.97030 A8 1.87069 -0.00000 0.00000 -0.00000 -0.00000 1.87069 A9 1.86756 -0.00000 0.00000 -0.00000 -0.00000 1.86756 A10 1.91281 0.00000 0.00000 0.00002 0.00002 1.91283 A11 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A12 1.85240 0.00000 0.00000 0.00001 0.00001 1.85242 A13 2.11011 -0.00000 0.00000 -0.00001 -0.00001 2.11010 A14 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A15 2.08877 0.00000 0.00000 0.00001 0.00001 2.08878 A16 2.09486 0.00000 0.00000 0.00001 0.00001 2.09487 A17 2.09167 -0.00000 0.00000 -0.00001 -0.00001 2.09166 A18 2.09665 -0.00000 0.00000 -0.00000 -0.00000 2.09665 A19 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A20 2.09844 0.00000 0.00000 0.00001 0.00001 2.09845 A21 2.09739 -0.00000 0.00000 -0.00001 -0.00001 2.09738 A22 2.09671 -0.00000 0.00000 -0.00001 -0.00001 2.09670 A23 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A24 2.09205 0.00000 0.00000 0.00001 0.00001 2.09206 A25 2.10859 0.00000 0.00000 0.00002 0.00002 2.10861 A26 2.08351 -0.00000 0.00000 -0.00002 -0.00002 2.08350 A27 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09107 D1 -1.92248 -0.00000 0.00000 0.00036 0.00036 -1.92212 D2 0.25996 0.00000 0.00000 0.00037 0.00037 0.26033 D3 2.29620 0.00000 0.00000 0.00037 0.00037 2.29657 D4 1.21120 -0.00000 0.00000 0.00032 0.00032 1.21151 D5 -2.88954 0.00000 0.00000 0.00033 0.00033 -2.88922 D6 -0.85331 0.00000 0.00000 0.00033 0.00033 -0.85298 D7 3.13378 -0.00000 0.00000 -0.00004 -0.00004 3.13374 D8 -0.01051 -0.00000 0.00000 -0.00005 -0.00005 -0.01056 D9 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D10 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D11 -3.13479 0.00000 0.00000 0.00004 0.00004 -3.13475 D12 0.00862 -0.00000 0.00000 -0.00001 -0.00001 0.00861 D13 -0.00093 -0.00000 0.00000 -0.00001 -0.00001 -0.00094 D14 -3.14071 -0.00000 0.00000 -0.00005 -0.00005 -3.14076 D15 1.14992 -0.00000 0.00000 -0.00007 -0.00007 1.14986 D16 -3.10827 -0.00000 0.00000 -0.00004 -0.00004 -3.10831 D17 -0.99284 0.00000 0.00000 -0.00006 -0.00006 -0.99290 D18 1.03215 0.00000 0.00000 -0.00003 -0.00003 1.03212 D19 -3.04478 -0.00000 0.00000 -0.00006 -0.00006 -3.04485 D20 -1.01980 0.00000 0.00000 -0.00004 -0.00004 -1.01983 D21 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D22 3.14093 -0.00000 0.00000 -0.00001 -0.00001 3.14093 D23 -3.13842 -0.00000 0.00000 0.00001 0.00001 -3.13842 D24 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D25 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D26 3.13883 0.00000 0.00000 -0.00001 -0.00001 3.13882 D27 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D28 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D29 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00111 D30 3.13625 0.00000 0.00000 0.00002 0.00002 3.13627 D31 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 D32 -0.00246 0.00000 0.00000 0.00003 0.00003 -0.00244 D33 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D34 3.14130 0.00000 0.00000 0.00005 0.00005 3.14135 D35 -3.13583 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D36 0.00393 0.00000 0.00000 0.00003 0.00003 0.00396 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-9.545863D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5115 -DE/DX = 0.0 ! ! R2 R(1,5) 1.395 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3984 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4762 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0971 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0933 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0167 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0165 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R10 R(5,14) 1.0849 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3907 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3944 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0836 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3902 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0839 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8076 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.6609 -DE/DX = 0.0 ! ! A3 A(5,1,9) 118.53 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.2646 -DE/DX = 0.0 ! ! A5 A(1,2,15) 108.8842 -DE/DX = 0.0 ! ! A6 A(1,2,16) 109.4782 -DE/DX = 0.0 ! ! A7 A(3,2,15) 112.8885 -DE/DX = 0.0 ! ! A8 A(3,2,16) 107.1827 -DE/DX = 0.0 ! ! A9 A(15,2,16) 107.0035 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.5962 -DE/DX = 0.0 ! ! A11 A(2,3,17) 109.47 -DE/DX = 0.0 ! ! A12 A(4,3,17) 106.1348 -DE/DX = 0.0 ! ! A13 A(1,5,6) 120.9006 -DE/DX = 0.0 ! ! A14 A(1,5,14) 119.4217 -DE/DX = 0.0 ! ! A15 A(6,5,14) 119.6775 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0267 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.844 -DE/DX = 0.0 ! ! A18 A(7,6,13) 120.1293 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.5965 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.2317 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.1716 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.1327 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.0014 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.8655 -DE/DX = 0.0 ! ! A25 A(1,9,8) 120.8135 -DE/DX = 0.0 ! ! A26 A(1,9,10) 119.3766 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.8098 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -110.1503 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) 14.8948 -DE/DX = 0.0 ! ! D3 D(5,1,2,16) 131.5624 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 69.3964 -DE/DX = 0.0 ! ! D5 D(9,1,2,15) -165.5586 -DE/DX = 0.0 ! ! D6 D(9,1,2,16) -48.8909 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 179.5524 -DE/DX = 0.0 ! ! D8 D(2,1,5,14) -0.6021 -DE/DX = 0.0 ! ! D9 D(9,1,5,6) -0.0038 -DE/DX = 0.0 ! ! D10 D(9,1,5,14) 179.8417 -DE/DX = 0.0 ! ! D11 D(2,1,9,8) -179.6102 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) 0.4939 -DE/DX = 0.0 ! ! D13 D(5,1,9,8) -0.0534 -DE/DX = 0.0 ! ! D14 D(5,1,9,10) -179.9493 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 65.8858 -DE/DX = 0.0 ! ! D16 D(1,2,3,17) -178.0909 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) -56.8854 -DE/DX = 0.0 ! ! D18 D(15,2,3,17) 59.1378 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -174.4533 -DE/DX = 0.0 ! ! D20 D(16,2,3,17) -58.4301 -DE/DX = 0.0 ! ! D21 D(1,5,6,7) 0.0266 -DE/DX = 0.0 ! ! D22 D(1,5,6,13) 179.9621 -DE/DX = 0.0 ! ! D23 D(14,5,6,7) -179.8185 -DE/DX = 0.0 ! ! D24 D(14,5,6,13) 0.117 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 0.0073 -DE/DX = 0.0 ! ! D26 D(5,6,7,12) 179.8419 -DE/DX = 0.0 ! ! D27 D(13,6,7,8) -179.9281 -DE/DX = 0.0 ! ! D28 D(13,6,7,12) -0.0934 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -0.0639 -DE/DX = 0.0 ! ! D30 D(6,7,8,11) 179.6937 -DE/DX = 0.0 ! ! D31 D(12,7,8,9) -179.8987 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -0.1411 -DE/DX = 0.0 ! ! D33 D(7,8,9,1) 0.0878 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) 179.9832 -DE/DX = 0.0 ! ! D35 D(11,8,9,1) -179.6701 -DE/DX = 0.0 ! ! D36 D(11,8,9,10) 0.2253 -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 0.706721D+00 0.179630D+01 0.599183D+01 x -0.310514D+00 -0.789249D+00 -0.263265D+01 y 0.512044D+00 0.130149D+01 0.434129D+01 z 0.375294D+00 0.953903D+00 0.318188D+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 0.121813D+03 0.180508D+02 0.200842D+02 aniso 0.590982D+02 0.875746D+01 0.974398D+01 xx 0.902796D+02 0.133781D+02 0.148851D+02 yx -0.167139D+02 -0.247675D+01 -0.275575D+01 yy 0.126331D+03 0.187204D+02 0.208292D+02 zx 0.354292D+01 0.525007D+00 0.584149D+00 zy -0.117585D+00 -0.174243D-01 -0.193871D-01 zz 0.148828D+03 0.220540D+02 0.245384D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00216346 0.00610143 0.00616225 6 1.25593557 -2.06181535 1.52629574 7 3.96327299 -2.28450102 0.89152389 1 4.88699062 -0.69175967 1.44053993 6 -0.79687075 2.23651585 1.16229441 6 -1.93784389 4.15343787 -0.23929408 6 -2.29435913 3.85723002 -2.82604612 6 -1.50473736 1.63565893 -4.00260039 6 -0.36605863 -0.26870134 -2.59611481 1 0.24375605 -1.99252031 -3.52112745 1 -1.78498944 1.38780329 -6.01637625 1 -3.18487870 5.34113827 -3.92069038 1 -2.54733454 5.87252918 0.69225928 1 -0.52908419 2.47658683 3.18058570 1 0.92694199 -1.70629218 3.54214872 1 0.37334324 -3.87601502 1.08082669 1 4.74010210 -3.72537190 1.89652939 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.706721D+00 0.179630D+01 0.599183D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.706721D+00 0.179630D+01 0.599183D+01 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 0.121813D+03 0.180508D+02 0.200842D+02 aniso 0.590982D+02 0.875746D+01 0.974398D+01 xx 0.997660D+02 0.147838D+02 0.164492D+02 yx -0.259691D+02 -0.384823D+01 -0.428173D+01 yy 0.131059D+03 0.194210D+02 0.216088D+02 zx 0.109457D+02 0.162198D+01 0.180470D+01 zy -0.151440D+01 -0.224411D+00 -0.249691D+00 zz 0.134613D+03 0.199476D+02 0.221947D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C7H9N1\ESSELMAN\11-Jul- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C7H9N benzyl amine (MeOH)\\0,1\C,0.0002390722,0.004722388 2,-0.0001046495\C,-0.0009229996,0.0064147316,1.511436595\N,1.374179857 9,-0.0165105618,2.0479107739\H,1.8489545647,0.8494768486,1.806292336\C ,-0.3926735457,1.1356714087,-0.7161556255\C,-0.3835236155,1.1393349306 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SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 38 minutes 1.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 11 08:08:11 2025.