Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608886/Gau-6031.inp" -scrdir="/scratch/webmo-5066/608886/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6032. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; ------- Aniline ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 N 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 H 10 B11 3 A10 2 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.52 B10 1.07 B11 1.07 B12 1.09 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 -180. D5 180. D6 -180. D7 -180. D8 -180. D9 0. D10 -180. D11 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,13) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.52 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(10,11) 1.07 estimate D2E/DX2 ! ! R14 R(10,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(3,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(3,10,12) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,11) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,10,12) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,10,11) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 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= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 7 0 1.233653 0.000000 3.656750 11 1 0 2.160300 0.000000 4.191750 12 1 0 0.307006 0.000000 4.191750 13 1 0 -0.943968 -0.000000 1.969500 14 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 N 3.859238 2.550459 1.520000 2.550459 3.859238 11 H 4.715683 3.510637 2.254263 2.784228 4.202978 12 H 4.202978 2.784228 2.254263 3.510637 4.715683 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 H 3.454536 4.355242 2.514500 0.000000 10 N 4.369000 5.459000 4.732519 2.754786 0.000000 11 H 4.990781 6.065205 4.899157 2.550163 1.070000 12 H 4.990781 6.065205 5.663328 3.817705 1.070000 13 H 3.454536 4.355242 5.029000 4.355242 2.754786 14 H 2.184034 2.514500 4.355242 5.029000 4.732519 11 12 13 14 11 H 0.000000 12 H 1.853294 0.000000 13 H 3.817705 2.550163 0.000000 14 H 5.663328 4.899157 2.514500 0.000000 Stoichiometry C6H7N Framework group C2V[C2(HCCN),SGV(C4H6)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.233653 -1.213370 2 6 0 -0.000000 1.233653 0.211130 3 6 0 -0.000000 0.000000 0.923380 4 6 0 -0.000000 -1.233653 0.211130 5 6 0 -0.000000 -1.233653 -1.213370 6 6 0 -0.000000 -0.000000 -1.925620 7 1 0 -0.000000 -0.000000 -3.015620 8 1 0 0.000000 -2.177621 -1.758370 9 1 0 0.000000 -2.177621 0.756130 10 7 0 0.000000 0.000000 2.443380 11 1 0 0.000000 -0.926647 2.978380 12 1 0 0.000000 0.926647 2.978380 13 1 0 0.000000 2.177621 0.756130 14 1 0 0.000000 2.177621 -1.758370 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3821809 2.4163169 1.6676359 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.5931252079 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 5.61D-04 NBF= 54 11 17 37 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 17 37 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32425682. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.577394704 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0129 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.34168 -10.23781 -10.19063 -10.19062 -10.18660 Alpha occ. eigenvalues -- -10.18660 -10.18085 -0.86373 -0.80998 -0.72946 Alpha occ. eigenvalues -- -0.71121 -0.59738 -0.58144 -0.50390 -0.48507 Alpha occ. eigenvalues -- -0.46459 -0.41840 -0.41804 -0.40976 -0.35681 Alpha occ. eigenvalues -- -0.34703 -0.33889 -0.28178 -0.23806 -0.19295 Alpha virt. eigenvalues -- 0.00219 0.01803 0.06134 0.09640 0.12049 Alpha virt. eigenvalues -- 0.15635 0.16176 0.16195 0.18573 0.18729 Alpha virt. eigenvalues -- 0.22224 0.29987 0.30783 0.32316 0.33155 Alpha virt. eigenvalues -- 0.47822 0.52159 0.53553 0.55223 0.55364 Alpha virt. eigenvalues -- 0.59164 0.59966 0.60294 0.60967 0.60979 Alpha virt. eigenvalues -- 0.62508 0.62820 0.66426 0.66914 0.67942 Alpha virt. eigenvalues -- 0.75520 0.77819 0.83132 0.83312 0.85150 Alpha virt. eigenvalues -- 0.85311 0.86136 0.87590 0.92913 0.93754 Alpha virt. eigenvalues -- 0.97206 0.99276 1.03501 1.08850 1.10021 Alpha virt. eigenvalues -- 1.15210 1.16501 1.26346 1.30736 1.35644 Alpha virt. eigenvalues -- 1.41509 1.45120 1.47535 1.49259 1.49994 Alpha virt. eigenvalues -- 1.51751 1.53688 1.69175 1.75127 1.76536 Alpha virt. eigenvalues -- 1.77743 1.87708 1.92485 1.93663 1.96584 Alpha virt. eigenvalues -- 1.98756 2.02302 2.09114 2.12723 2.13533 Alpha virt. eigenvalues -- 2.18477 2.20553 2.28713 2.28864 2.31735 Alpha virt. eigenvalues -- 2.36614 2.41438 2.57154 2.57285 2.60896 Alpha virt. eigenvalues -- 2.68604 2.70364 2.70595 2.76883 2.85585 Alpha virt. eigenvalues -- 3.03265 3.33435 3.75107 4.06521 4.11578 Alpha virt. eigenvalues -- 4.13077 4.32989 4.35757 4.66612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859308 0.530427 -0.014425 -0.037559 -0.025632 0.539795 2 C 0.530427 4.985694 0.530769 -0.051081 -0.037559 -0.039675 3 C -0.014425 0.530769 4.481367 0.530769 -0.014425 -0.032172 4 C -0.037559 -0.051081 0.530769 4.985694 0.530427 -0.039675 5 C -0.025632 -0.037559 -0.014425 0.530427 4.859308 0.539795 6 C 0.539795 -0.039675 -0.032172 -0.039675 0.539795 4.889690 7 H -0.041835 0.004311 0.000604 0.004311 -0.041835 0.358033 8 H 0.004131 0.000627 0.003178 -0.039010 0.356713 -0.040431 9 H 0.000292 0.005123 -0.040905 0.349179 -0.040968 0.004295 10 N 0.003616 -0.052810 0.278043 -0.052810 0.003616 0.000276 11 H -0.000083 0.002879 -0.018172 -0.002721 -0.000094 0.000001 12 H -0.000094 -0.002721 -0.018172 0.002879 -0.000083 0.000001 13 H -0.040968 0.349179 -0.040905 0.005123 0.000292 0.004295 14 H 0.356713 -0.039010 0.003178 0.000627 0.004131 -0.040431 7 8 9 10 11 12 1 C -0.041835 0.004131 0.000292 0.003616 -0.000083 -0.000094 2 C 0.004311 0.000627 0.005123 -0.052810 0.002879 -0.002721 3 C 0.000604 0.003178 -0.040905 0.278043 -0.018172 -0.018172 4 C 0.004311 -0.039010 0.349179 -0.052810 -0.002721 0.002879 5 C -0.041835 0.356713 -0.040968 0.003616 -0.000094 -0.000083 6 C 0.358033 -0.040431 0.004295 0.000276 0.000001 0.000001 7 H 0.602991 -0.004719 -0.000154 0.000002 -0.000000 -0.000000 8 H -0.004719 0.594142 -0.005024 -0.000072 -0.000001 0.000002 9 H -0.000154 -0.005024 0.609907 -0.006984 0.004699 -0.000009 10 N 0.000002 -0.000072 -0.006984 7.057290 0.310222 0.310222 11 H -0.000000 -0.000001 0.004699 0.310222 0.403240 -0.024955 12 H -0.000000 0.000002 -0.000009 0.310222 -0.024955 0.403240 13 H -0.000154 0.000012 -0.000150 -0.006984 -0.000009 0.004699 14 H -0.004719 -0.000165 0.000012 -0.000072 0.000002 -0.000001 13 14 1 C -0.040968 0.356713 2 C 0.349179 -0.039010 3 C -0.040905 0.003178 4 C 0.005123 0.000627 5 C 0.000292 0.004131 6 C 0.004295 -0.040431 7 H -0.000154 -0.004719 8 H 0.000012 -0.000165 9 H -0.000150 0.000012 10 N -0.006984 -0.000072 11 H -0.000009 0.000002 12 H 0.004699 -0.000001 13 H 0.609907 -0.005024 14 H -0.005024 0.594142 Mulliken charges: 1 1 C -0.133686 2 C -0.186153 3 C 0.351272 4 C -0.186153 5 C -0.133686 6 C -0.143798 7 H 0.123166 8 H 0.130618 9 H 0.120687 10 N -0.843557 11 H 0.324994 12 H 0.324994 13 H 0.120687 14 H 0.130618 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003068 2 C -0.065467 3 C 0.351272 4 C -0.065467 5 C -0.003068 6 C -0.020632 10 N -0.193570 Electronic spatial extent (au): = 723.3031 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.2988 Tot= 1.2988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3154 YY= -35.3794 ZZ= -32.6937 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1859 YY= 2.7501 ZZ= 5.4358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 24.0589 XYY= 0.0000 XXY= -0.0000 XXZ= 1.1387 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.9875 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.5806 YYYY= -288.4084 ZZZZ= -492.8193 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.0554 XXZZ= -123.6769 YYZZ= -121.5329 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.635931252079D+02 E-N=-1.193369884161D+03 KE= 2.839262989573D+02 Symmetry A1 KE= 1.942188174435D+02 Symmetry A2 KE= 2.220064876916D+00 Symmetry B1 KE= 7.350602436882D+00 Symmetry B2 KE= 8.013681420007D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023759218 -0.000000000 0.014531971 2 6 0.013859962 0.000000000 -0.013061820 3 6 -0.000000001 -0.000000000 0.052840876 4 6 -0.013859961 0.000000000 -0.013061821 5 6 -0.023759218 -0.000000000 0.014531970 6 6 -0.000000000 -0.000000000 0.017913106 7 1 -0.000000000 -0.000000000 0.002794479 8 1 -0.002007331 -0.000000000 0.002219867 9 1 -0.002305892 0.000000000 -0.000762388 10 7 0.000000000 0.000000000 -0.031851935 11 1 -0.043380226 0.000000000 -0.023775892 12 1 0.043380227 0.000000000 -0.023775891 13 1 0.002305893 0.000000000 -0.000762388 14 1 0.002007331 -0.000000000 0.002219867 ------------------------------------------------------------------- Cartesian Forces: Max 0.052840876 RMS 0.016428890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079403719 RMS 0.015467612 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01292 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23483 0.25000 0.30367 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37230 0.37230 Eigenvalues --- 0.38396 0.38584 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 RFO step: Lambda=-3.88955005D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.06455910 RMS(Int)= 0.00225155 Iteration 2 RMS(Cart)= 0.00348728 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000563 ClnCor: largest displacement from symmetrization is 3.71D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02711 0.00000 -0.05577 -0.05577 2.63615 R2 2.69191 -0.02476 0.00000 -0.05111 -0.05110 2.64081 R3 2.05980 -0.00285 0.00000 -0.00692 -0.00692 2.05288 R4 2.69191 -0.02337 0.00000 -0.04791 -0.04792 2.64399 R5 2.05980 -0.00238 0.00000 -0.00577 -0.00577 2.05403 R6 2.69191 -0.02337 0.00000 -0.04791 -0.04792 2.64399 R7 2.87238 -0.07940 0.00000 -0.21784 -0.21784 2.65454 R8 2.69191 -0.02711 0.00000 -0.05577 -0.05577 2.63615 R9 2.05980 -0.00238 0.00000 -0.00577 -0.00577 2.05403 R10 2.69191 -0.02476 0.00000 -0.05111 -0.05110 2.64081 R11 2.05980 -0.00285 0.00000 -0.00692 -0.00692 2.05288 R12 2.05980 -0.00279 0.00000 -0.00679 -0.00679 2.05302 R13 2.02201 -0.04946 0.00000 -0.11303 -0.11303 1.90897 R14 2.02201 -0.04946 0.00000 -0.11303 -0.11303 1.90897 A1 2.09440 0.00254 0.00000 0.00902 0.00903 2.10343 A2 2.09440 -0.00222 0.00000 -0.00898 -0.00899 2.08541 A3 2.09440 -0.00032 0.00000 -0.00004 -0.00005 2.09435 A4 2.09440 -0.00215 0.00000 -0.00738 -0.00739 2.08701 A5 2.09440 0.00158 0.00000 0.00609 0.00609 2.10049 A6 2.09440 0.00057 0.00000 0.00129 0.00130 2.09569 A7 2.09440 0.00150 0.00000 0.00552 0.00551 2.09990 A8 2.09440 -0.00075 0.00000 -0.00276 -0.00275 2.09164 A9 2.09440 -0.00075 0.00000 -0.00276 -0.00275 2.09164 A10 2.09440 -0.00215 0.00000 -0.00738 -0.00739 2.08701 A11 2.09440 0.00057 0.00000 0.00129 0.00130 2.09569 A12 2.09440 0.00158 0.00000 0.00609 0.00609 2.10049 A13 2.09440 0.00254 0.00000 0.00902 0.00903 2.10343 A14 2.09440 -0.00222 0.00000 -0.00898 -0.00899 2.08541 A15 2.09440 -0.00032 0.00000 -0.00004 -0.00005 2.09435 A16 2.09440 -0.00229 0.00000 -0.00882 -0.00880 2.08559 A17 2.09440 0.00115 0.00000 0.00441 0.00440 2.09880 A18 2.09440 0.00115 0.00000 0.00441 0.00440 2.09880 A19 2.09440 0.00074 0.00000 0.00350 0.00350 2.09790 A20 2.09440 0.00074 0.00000 0.00350 0.00350 2.09790 A21 2.09440 -0.00148 0.00000 -0.00700 -0.00700 2.08739 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.079404 0.000450 NO RMS Force 0.015468 0.000300 NO Maximum Displacement 0.264439 0.001800 NO RMS Displacement 0.067678 0.001200 NO Predicted change in Energy=-2.112759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026506 0.000000 0.047733 2 6 0 0.020041 0.000000 1.442707 3 6 0 1.233653 0.000000 2.138939 4 6 0 2.447265 0.000000 1.442707 5 6 0 2.440800 0.000000 0.047733 6 6 0 1.233653 0.000000 -0.656315 7 1 0 1.233653 0.000000 -1.742724 8 1 0 3.383955 0.000000 -0.491336 9 1 0 3.387793 0.000000 1.987550 10 7 0 1.233653 -0.000000 3.543662 11 1 0 2.106725 -0.000000 4.051815 12 1 0 0.360582 -0.000000 4.051815 13 1 0 -0.920487 0.000000 1.987550 14 1 0 -0.916648 0.000000 -0.491336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394989 0.000000 3 C 2.414611 1.399140 0.000000 4 C 2.793927 2.427223 1.399140 0.000000 5 C 2.414295 2.793927 2.414611 1.394989 0.000000 6 C 1.397457 2.424613 2.795254 2.424613 1.397457 7 H 2.159384 3.408786 3.881663 3.408786 2.159384 8 H 3.400449 3.880262 3.397372 2.148932 1.086340 9 H 3.880869 3.411540 2.159453 1.086944 2.158631 10 N 3.698476 2.426286 1.404723 2.426286 3.698476 11 H 4.512204 3.340912 2.102700 2.631238 4.017995 12 H 4.017995 2.631238 2.102700 3.340912 4.512204 13 H 2.158631 1.086944 2.159453 3.411540 3.880869 14 H 1.086340 2.148932 3.397372 3.880262 3.400449 6 7 8 9 10 6 C 0.000000 7 H 1.086409 0.000000 8 H 2.156621 2.487925 0.000000 9 H 3.410329 4.307582 2.478889 0.000000 10 N 4.199977 5.286386 4.572199 2.657406 0.000000 11 H 4.788396 5.859943 4.719273 2.429470 1.010185 12 H 4.788396 5.859943 5.457197 3.664042 1.010185 13 H 3.410329 4.307582 4.967201 4.308280 2.657406 14 H 2.156621 2.487925 4.300603 4.967201 4.572199 11 12 13 14 11 H 0.000000 12 H 1.746143 0.000000 13 H 3.664042 2.429470 0.000000 14 H 5.457197 4.719273 2.478889 0.000000 Stoichiometry C6H7N Framework group CS[SG(C6H7N)] Deg. of freedom 25 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1C1C1N1),SGV(C4H6)] New FWG=CS [SG(C6H7N1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207147 -1.171067 -0.000000 2 6 0 1.213612 0.223907 -0.000000 3 6 0 0.000000 0.920139 0.000000 4 6 0 -1.213612 0.223907 0.000000 5 6 0 -1.207147 -1.171067 0.000000 6 6 0 0.000000 -1.875115 0.000000 7 1 0 0.000000 -2.961524 0.000000 8 1 0 -2.150301 -1.710135 0.000000 9 1 0 -2.154140 0.768750 0.000000 10 7 0 0.000000 2.324862 0.000000 11 1 0 -0.873072 2.833015 0.000000 12 1 0 0.873072 2.833015 -0.000000 13 1 0 2.154140 0.768750 -0.000000 14 1 0 2.150301 -1.710135 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5823837 2.6016723 1.7746131 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9666945952 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.72D-04 NBF= 91 28 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 91 28 Initial guess from the checkpoint file: "/scratch/webmo-5066/608886/Gau-6032.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.500000 0.500000 0.500000 0.500000 Ang= 120.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=39303426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.598992536 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001873286 -0.000000000 0.002175039 2 6 -0.002053529 0.000000000 -0.008531563 3 6 -0.000000000 -0.000000000 0.029753037 4 6 0.002053529 0.000000000 -0.008531563 5 6 -0.001873286 -0.000000000 0.002175038 6 6 0.000000000 0.000000000 -0.002445454 7 1 -0.000000000 -0.000000000 0.000117869 8 1 0.000554105 0.000000000 -0.000137512 9 1 0.000045379 -0.000000000 0.000612163 10 7 0.000000000 0.000000000 -0.015516822 11 1 -0.005132983 -0.000000000 -0.000072441 12 1 0.005132983 0.000000000 -0.000072441 13 1 -0.000045379 -0.000000000 0.000612163 14 1 -0.000554105 0.000000000 -0.000137512 ------------------------------------------------------------------- Cartesian Forces: Max 0.029753037 RMS 0.005683328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015661704 RMS 0.002669006 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.16D-02 DEPred=-2.11D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01295 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15926 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21923 0.22000 Eigenvalues --- 0.23106 0.25000 0.28866 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34837 0.37095 0.37230 Eigenvalues --- 0.38285 0.38841 0.41716 0.41790 0.41790 Eigenvalues --- 0.47215 RFO step: Lambda=-1.14192767D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.09807. Iteration 1 RMS(Cart)= 0.00683581 RMS(Int)= 0.00005808 Iteration 2 RMS(Cart)= 0.00007713 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 ClnCor: largest displacement from symmetrization is 3.18D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63615 -0.00087 -0.00547 0.00363 -0.00184 2.63431 R2 2.64081 -0.00066 -0.00501 0.00327 -0.00177 2.63904 R3 2.05288 0.00055 -0.00068 0.00251 0.00183 2.05471 R4 2.64399 0.00543 -0.00470 0.01976 0.01509 2.65908 R5 2.05403 0.00035 -0.00057 0.00174 0.00117 2.05520 R6 2.64399 0.00543 -0.00470 0.01976 0.01509 2.65908 R7 2.65454 -0.01566 -0.02136 -0.03061 -0.05197 2.60257 R8 2.63615 -0.00087 -0.00547 0.00363 -0.00184 2.63431 R9 2.05403 0.00035 -0.00057 0.00174 0.00117 2.05520 R10 2.64081 -0.00066 -0.00501 0.00327 -0.00177 2.63904 R11 2.05288 0.00055 -0.00068 0.00251 0.00183 2.05471 R12 2.05302 -0.00012 -0.00067 0.00039 -0.00027 2.05274 R13 1.90897 -0.00447 -0.01108 -0.00069 -0.01178 1.89719 R14 1.90897 -0.00447 -0.01108 -0.00069 -0.01178 1.89719 A1 2.10343 0.00161 0.00089 0.00532 0.00618 2.10961 A2 2.08541 -0.00097 -0.00088 -0.00304 -0.00391 2.08150 A3 2.09435 -0.00065 -0.00000 -0.00228 -0.00227 2.09208 A4 2.08701 0.00227 -0.00072 0.01251 0.01181 2.09882 A5 2.10049 -0.00061 0.00060 -0.00309 -0.00250 2.09798 A6 2.09569 -0.00165 0.00013 -0.00942 -0.00931 2.08638 A7 2.09990 -0.00621 0.00054 -0.02689 -0.02629 2.07361 A8 2.09164 0.00311 -0.00027 0.01344 0.01315 2.10479 A9 2.09164 0.00311 -0.00027 0.01344 0.01315 2.10479 A10 2.08701 0.00227 -0.00072 0.01251 0.01181 2.09882 A11 2.09569 -0.00165 0.00013 -0.00942 -0.00931 2.08638 A12 2.10049 -0.00061 0.00060 -0.00309 -0.00250 2.09798 A13 2.10343 0.00161 0.00089 0.00532 0.00618 2.10961 A14 2.08541 -0.00097 -0.00088 -0.00304 -0.00391 2.08150 A15 2.09435 -0.00065 -0.00000 -0.00228 -0.00227 2.09208 A16 2.08559 -0.00154 -0.00086 -0.00878 -0.00970 2.07590 A17 2.09880 0.00077 0.00043 0.00439 0.00485 2.10364 A18 2.09880 0.00077 0.00043 0.00439 0.00485 2.10364 A19 2.09790 0.00160 0.00034 0.01037 0.01071 2.10861 A20 2.09790 0.00160 0.00034 0.01037 0.01071 2.10861 A21 2.08739 -0.00321 -0.00069 -0.02074 -0.02142 2.06597 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015662 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.037419 0.001800 NO RMS Displacement 0.006850 0.001200 NO Predicted change in Energy=-8.554853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030741 0.000000 0.048559 2 6 0 0.022426 0.000000 1.442551 3 6 0 1.233653 0.000000 2.158740 4 6 0 2.444881 0.000000 1.442551 5 6 0 2.436565 0.000000 0.048559 6 6 0 1.233653 0.000000 -0.660855 7 1 0 1.233653 0.000000 -1.747121 8 1 0 3.381946 0.000000 -0.488555 9 1 0 3.388030 0.000000 1.984091 10 7 0 1.233653 -0.000000 3.535960 11 1 0 2.095879 -0.000000 4.050242 12 1 0 0.371428 -0.000000 4.050242 13 1 0 -0.920724 0.000000 1.984091 14 1 0 -0.914640 0.000000 -0.488555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394016 0.000000 3 C 2.428963 1.407125 0.000000 4 C 2.787702 2.422455 1.407125 0.000000 5 C 2.405824 2.787702 2.428963 1.394016 0.000000 6 C 1.396519 2.427219 2.819596 2.427219 1.396519 7 H 2.161357 3.411903 3.905861 3.411903 2.161357 8 H 3.393975 3.874990 3.409301 2.146453 1.087307 9 H 3.875264 3.408894 2.161445 1.087565 2.156750 10 N 3.689032 2.418560 1.377219 2.418560 3.689032 11 H 4.503139 3.331556 2.078753 2.630942 4.016159 12 H 4.016159 2.630942 2.078753 3.331556 4.503139 13 H 2.156750 1.087565 2.161445 3.408894 3.875264 14 H 1.087307 2.146453 3.409301 3.874990 3.393975 6 7 8 9 10 6 C 0.000000 7 H 1.086266 0.000000 8 H 2.155191 2.489809 0.000000 9 H 3.411317 4.308513 2.472654 0.000000 10 N 4.196815 5.283081 4.562004 2.655115 0.000000 11 H 4.789350 5.861131 4.717484 2.436932 1.003952 12 H 4.789350 5.861131 5.446458 3.656347 1.003952 13 H 3.411317 4.308513 4.962555 4.308754 2.655115 14 H 2.155191 2.489809 4.296586 4.962555 4.562004 11 12 13 14 11 H 0.000000 12 H 1.724451 0.000000 13 H 3.656347 2.436932 0.000000 14 H 5.446458 4.717484 2.472654 0.000000 Stoichiometry C6H7N Framework group CS[SG(C6H7N)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202912 -1.170976 0.000000 2 6 0 1.211228 0.223015 0.000000 3 6 0 0.000000 0.939205 0.000000 4 6 0 -1.211228 0.223015 0.000000 5 6 0 -1.202912 -1.170976 0.000000 6 6 0 0.000000 -1.880391 0.000000 7 1 0 0.000000 -2.966657 0.000000 8 1 0 -2.148293 -1.708091 0.000000 9 1 0 -2.154377 0.764555 0.000000 10 7 0 0.000000 2.316424 0.000000 11 1 0 -0.862225 2.830707 0.000000 12 1 0 0.862225 2.830707 0.000000 13 1 0 2.154377 0.764555 0.000000 14 1 0 2.148293 -1.708091 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6094610 2.6006336 1.7768556 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.2538894165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.71D-04 NBF= 91 28 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 91 28 Initial guess from the checkpoint file: "/scratch/webmo-5066/608886/Gau-6032.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=39303426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.599788754 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221903 -0.000000000 0.001366824 2 6 0.000316029 0.000000000 -0.003019360 3 6 -0.000000000 -0.000000000 0.000110340 4 6 -0.000316029 0.000000000 -0.003019360 5 6 -0.000221903 -0.000000000 0.001366824 6 6 0.000000000 0.000000000 -0.000951172 7 1 -0.000000000 -0.000000000 0.000204170 8 1 0.000206967 -0.000000000 0.000304455 9 1 0.000215531 -0.000000000 0.000237983 10 7 0.000000000 0.000000000 -0.000775326 11 1 0.000948830 -0.000000000 0.001816093 12 1 -0.000948830 -0.000000000 0.001816093 13 1 -0.000215531 -0.000000000 0.000237983 14 1 -0.000206967 -0.000000000 0.000304455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019360 RMS 0.000882389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856860 RMS 0.000667368 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.96D-04 DEPred=-8.55D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 7.68D-02 DXNew= 8.4853D-01 2.3054D-01 Trust test= 9.31D-01 RLast= 7.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01282 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14711 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16026 0.20960 0.22000 Eigenvalues --- 0.22218 0.25000 0.33658 0.34808 0.34813 Eigenvalues --- 0.34813 0.34828 0.34846 0.37230 0.37687 Eigenvalues --- 0.38239 0.40690 0.41790 0.41790 0.43307 Eigenvalues --- 0.49563 RFO step: Lambda=-8.69795809D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01017. Iteration 1 RMS(Cart)= 0.00383706 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 1.04D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 -0.00130 0.00002 -0.00359 -0.00357 2.63074 R2 2.63904 0.00011 0.00002 -0.00030 -0.00028 2.63876 R3 2.05471 0.00003 -0.00002 0.00011 0.00009 2.05480 R4 2.65908 0.00074 -0.00015 0.00202 0.00187 2.66095 R5 2.05520 0.00031 -0.00001 0.00085 0.00084 2.05604 R6 2.65908 0.00074 -0.00015 0.00202 0.00187 2.66095 R7 2.60257 0.00286 0.00053 0.00446 0.00499 2.60756 R8 2.63431 -0.00130 0.00002 -0.00359 -0.00357 2.63074 R9 2.05520 0.00031 -0.00001 0.00085 0.00084 2.05604 R10 2.63904 0.00011 0.00002 -0.00030 -0.00028 2.63876 R11 2.05471 0.00003 -0.00002 0.00011 0.00009 2.05480 R12 2.05274 -0.00020 0.00000 -0.00064 -0.00064 2.05210 R13 1.89719 0.00175 0.00012 0.00293 0.00305 1.90025 R14 1.89719 0.00175 0.00012 0.00293 0.00305 1.90025 A1 2.10961 0.00029 -0.00006 0.00155 0.00149 2.11109 A2 2.08150 -0.00052 0.00004 -0.00315 -0.00311 2.07839 A3 2.09208 0.00023 0.00002 0.00160 0.00163 2.09371 A4 2.09882 0.00074 -0.00012 0.00365 0.00353 2.10236 A5 2.09798 -0.00027 0.00003 -0.00101 -0.00099 2.09699 A6 2.08638 -0.00047 0.00009 -0.00264 -0.00254 2.08384 A7 2.07361 -0.00147 0.00027 -0.00699 -0.00672 2.06689 A8 2.10479 0.00073 -0.00013 0.00349 0.00336 2.10815 A9 2.10479 0.00073 -0.00013 0.00349 0.00336 2.10815 A10 2.09882 0.00074 -0.00012 0.00365 0.00353 2.10236 A11 2.08638 -0.00047 0.00009 -0.00264 -0.00254 2.08384 A12 2.09798 -0.00027 0.00003 -0.00101 -0.00099 2.09699 A13 2.10961 0.00029 -0.00006 0.00155 0.00149 2.11109 A14 2.08150 -0.00052 0.00004 -0.00315 -0.00311 2.07839 A15 2.09208 0.00023 0.00002 0.00160 0.00163 2.09371 A16 2.07590 -0.00061 0.00010 -0.00342 -0.00332 2.07258 A17 2.10364 0.00031 -0.00005 0.00171 0.00166 2.10530 A18 2.10364 0.00031 -0.00005 0.00171 0.00166 2.10530 A19 2.10861 0.00068 -0.00011 0.00468 0.00457 2.11318 A20 2.10861 0.00068 -0.00011 0.00468 0.00457 2.11318 A21 2.06597 -0.00136 0.00022 -0.00935 -0.00913 2.05683 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002857 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.016065 0.001800 NO RMS Displacement 0.003837 0.001200 NO Predicted change in Energy=-4.350867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032049 0.000000 0.046973 2 6 0 0.023987 0.000000 1.439076 3 6 0 1.233653 0.000000 2.159835 4 6 0 2.443319 0.000000 1.439076 5 6 0 2.435257 0.000000 0.046973 6 6 0 1.233653 0.000000 -0.664360 7 1 0 1.233653 0.000000 -1.750286 8 1 0 3.382439 0.000000 -0.487053 9 1 0 3.387295 0.000000 1.980069 10 7 0 1.233653 -0.000000 3.539694 11 1 0 2.094905 -0.000000 4.058743 12 1 0 0.372401 -0.000000 4.058743 13 1 0 -0.919989 0.000000 1.980069 14 1 0 -0.915132 0.000000 -0.487053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392126 0.000000 3 C 2.430645 1.408115 0.000000 4 C 2.784272 2.419332 1.408115 0.000000 5 C 2.403208 2.784272 2.430645 1.392126 0.000000 6 C 1.396369 2.426465 2.824195 2.426465 1.396369 7 H 2.161942 3.411059 3.910121 3.411059 2.161942 8 H 3.392682 3.871585 3.409295 2.142876 1.087353 9 H 3.872278 3.406540 2.161131 1.088009 2.154817 10 N 3.693636 2.424023 1.379859 2.424023 3.693636 11 H 4.511061 3.339365 2.085092 2.642736 4.026182 12 H 4.026182 2.642736 2.085092 3.339365 4.511061 13 H 2.154817 1.088009 2.161131 3.406540 3.872278 14 H 1.087353 2.142876 3.409295 3.871585 3.392682 6 7 8 9 10 6 C 0.000000 7 H 1.085926 0.000000 8 H 2.156089 2.492597 0.000000 9 H 3.410452 4.307403 2.467127 0.000000 10 N 4.204054 5.289980 4.564205 2.659060 0.000000 11 H 4.800986 5.872528 4.724617 2.447684 1.005568 12 H 4.800986 5.872528 5.452026 3.662031 1.005568 13 H 3.410452 4.307403 4.959594 4.307284 2.659060 14 H 2.156089 2.492597 4.297571 4.959594 4.564205 11 12 13 14 11 H 0.000000 12 H 1.722504 0.000000 13 H 3.662031 2.447684 0.000000 14 H 5.452026 4.724617 2.467127 0.000000 Stoichiometry C6H7N Framework group CS[SG(C6H7N)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201604 -1.171757 -0.000000 2 6 0 1.209666 0.220345 -0.000000 3 6 0 -0.000000 0.941105 0.000000 4 6 0 -1.209666 0.220345 0.000000 5 6 0 -1.201604 -1.171757 0.000000 6 6 0 0.000000 -1.883091 0.000000 7 1 0 0.000000 -2.969017 0.000000 8 1 0 -2.148786 -1.705783 0.000000 9 1 0 -2.153642 0.761339 0.000000 10 7 0 -0.000000 2.320963 0.000000 11 1 0 -0.861252 2.840013 0.000000 12 1 0 0.861252 2.840013 -0.000000 13 1 0 2.153642 0.761339 -0.000000 14 1 0 2.148786 -1.705783 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6201721 2.5930340 1.7743737 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1520594404 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.68D-04 NBF= 91 28 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 91 28 Initial guess from the checkpoint file: "/scratch/webmo-5066/608886/Gau-6032.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=39303426. 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. SCF Done: E(RB3LYP) = -287.599832910 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159253 0.000000000 -0.000104328 2 6 0.000116502 -0.000000000 0.000307445 3 6 0.000000000 -0.000000000 0.000073079 4 6 -0.000116502 -0.000000000 0.000307445 5 6 0.000159253 0.000000000 -0.000104328 6 6 0.000000000 0.000000000 -0.000432965 7 1 -0.000000000 -0.000000000 0.000030723 8 1 0.000089752 -0.000000000 0.000088236 9 1 0.000088698 -0.000000000 0.000036849 10 7 0.000000000 0.000000000 -0.000899050 11 1 0.000196017 -0.000000000 0.000285905 12 1 -0.000196017 -0.000000000 0.000285905 13 1 -0.000088698 -0.000000000 0.000036849 14 1 -0.000089752 -0.000000000 0.000088236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899050 RMS 0.000194029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345542 RMS 0.000116894 Search for a local minimum. Step number 4 out of a maximum of 73 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= -4.42D-05 DEPred=-4.35D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4853D-01 5.6632D-02 Trust test= 1.01D+00 RLast= 1.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.01278 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.13100 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.21137 0.22000 Eigenvalues --- 0.22457 0.25000 0.33972 0.34811 0.34813 Eigenvalues --- 0.34813 0.34828 0.34898 0.37230 0.38223 Eigenvalues --- 0.38933 0.40682 0.41790 0.41790 0.46652 Eigenvalues --- 0.48939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.81469363D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08127 -0.08127 Iteration 1 RMS(Cart)= 0.00051593 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.55D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63074 0.00022 -0.00029 0.00065 0.00036 2.63110 R2 2.63876 0.00035 -0.00002 0.00087 0.00085 2.63960 R3 2.05480 0.00003 0.00001 0.00010 0.00010 2.05490 R4 2.66095 -0.00012 0.00015 -0.00043 -0.00028 2.66067 R5 2.05604 0.00010 0.00007 0.00024 0.00031 2.05635 R6 2.66095 -0.00012 0.00015 -0.00043 -0.00028 2.66067 R7 2.60756 -0.00033 0.00041 -0.00148 -0.00108 2.60648 R8 2.63074 0.00022 -0.00029 0.00065 0.00036 2.63110 R9 2.05604 0.00010 0.00007 0.00024 0.00031 2.05635 R10 2.63876 0.00035 -0.00002 0.00087 0.00085 2.63960 R11 2.05480 0.00003 0.00001 0.00010 0.00010 2.05490 R12 2.05210 -0.00003 -0.00005 -0.00007 -0.00012 2.05198 R13 1.90025 0.00032 0.00025 0.00065 0.00090 1.90115 R14 1.90025 0.00032 0.00025 0.00065 0.00090 1.90115 A1 2.11109 -0.00001 0.00012 0.00001 0.00013 2.11122 A2 2.07839 -0.00012 -0.00025 -0.00069 -0.00095 2.07744 A3 2.09371 0.00013 0.00013 0.00069 0.00082 2.09453 A4 2.10236 0.00001 0.00029 -0.00018 0.00010 2.10246 A5 2.09699 -0.00002 -0.00008 -0.00002 -0.00010 2.09690 A6 2.08384 0.00001 -0.00021 0.00020 -0.00001 2.08383 A7 2.06689 0.00014 -0.00055 0.00069 0.00015 2.06704 A8 2.10815 -0.00007 0.00027 -0.00035 -0.00007 2.10807 A9 2.10815 -0.00007 0.00027 -0.00035 -0.00007 2.10807 A10 2.10236 0.00001 0.00029 -0.00018 0.00010 2.10246 A11 2.08384 0.00001 -0.00021 0.00020 -0.00001 2.08383 A12 2.09699 -0.00002 -0.00008 -0.00002 -0.00010 2.09690 A13 2.11109 -0.00001 0.00012 0.00001 0.00013 2.11122 A14 2.07839 -0.00012 -0.00025 -0.00069 -0.00095 2.07744 A15 2.09371 0.00013 0.00013 0.00069 0.00082 2.09453 A16 2.07258 -0.00014 -0.00027 -0.00034 -0.00061 2.07197 A17 2.10530 0.00007 0.00013 0.00017 0.00030 2.10561 A18 2.10530 0.00007 0.00013 0.00017 0.00030 2.10561 A19 2.11318 0.00009 0.00037 0.00039 0.00076 2.11394 A20 2.11318 0.00009 0.00037 0.00039 0.00076 2.11394 A21 2.05683 -0.00018 -0.00074 -0.00078 -0.00152 2.05531 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001658 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-1.407348D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3921 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3964 -DE/DX = 0.0003 ! ! R3 R(1,14) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4081 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.088 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4081 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3799 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.3921 -DE/DX = 0.0002 ! ! R9 R(4,9) 1.088 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0003 ! ! R11 R(5,8) 1.0874 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0056 -DE/DX = 0.0003 ! ! R14 R(10,12) 1.0056 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 120.9568 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.0827 -DE/DX = -0.0001 ! ! A3 A(6,1,14) 119.9605 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.4561 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.1489 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.4242 -DE/DX = 0.0001 ! ! A8 A(2,3,10) 120.7879 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 120.7879 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 120.4561 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.395 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.1489 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9568 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.0827 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 119.9605 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 118.7501 -DE/DX = -0.0001 ! ! A17 A(1,6,7) 120.625 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 120.625 -DE/DX = 0.0001 ! ! A19 A(3,10,11) 121.076 -DE/DX = 0.0001 ! ! A20 A(3,10,12) 121.076 -DE/DX = 0.0001 ! ! A21 A(11,10,12) 117.8479 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,10,12) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032049 0.000000 0.046973 2 6 0 0.023987 0.000000 1.439076 3 6 0 1.233653 0.000000 2.159835 4 6 0 2.443319 0.000000 1.439076 5 6 0 2.435257 0.000000 0.046973 6 6 0 1.233653 0.000000 -0.664360 7 1 0 1.233653 0.000000 -1.750286 8 1 0 3.382439 0.000000 -0.487053 9 1 0 3.387295 0.000000 1.980069 10 7 0 1.233653 -0.000000 3.539694 11 1 0 2.094905 -0.000000 4.058743 12 1 0 0.372401 -0.000000 4.058743 13 1 0 -0.919989 0.000000 1.980069 14 1 0 -0.915132 0.000000 -0.487053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392126 0.000000 3 C 2.430645 1.408115 0.000000 4 C 2.784272 2.419332 1.408115 0.000000 5 C 2.403208 2.784272 2.430645 1.392126 0.000000 6 C 1.396369 2.426465 2.824195 2.426465 1.396369 7 H 2.161942 3.411059 3.910121 3.411059 2.161942 8 H 3.392682 3.871585 3.409295 2.142876 1.087353 9 H 3.872278 3.406540 2.161131 1.088009 2.154817 10 N 3.693636 2.424023 1.379859 2.424023 3.693636 11 H 4.511061 3.339365 2.085092 2.642736 4.026182 12 H 4.026182 2.642736 2.085092 3.339365 4.511061 13 H 2.154817 1.088009 2.161131 3.406540 3.872278 14 H 1.087353 2.142876 3.409295 3.871585 3.392682 6 7 8 9 10 6 C 0.000000 7 H 1.085926 0.000000 8 H 2.156089 2.492597 0.000000 9 H 3.410452 4.307403 2.467127 0.000000 10 N 4.204054 5.289980 4.564205 2.659060 0.000000 11 H 4.800986 5.872528 4.724617 2.447684 1.005568 12 H 4.800986 5.872528 5.452026 3.662031 1.005568 13 H 3.410452 4.307403 4.959594 4.307284 2.659060 14 H 2.156089 2.492597 4.297571 4.959594 4.564205 11 12 13 14 11 H 0.000000 12 H 1.722504 0.000000 13 H 3.662031 2.447684 0.000000 14 H 5.452026 4.724617 2.467127 0.000000 Stoichiometry C6H7N Framework group CS[SG(C6H7N)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201604 -1.171757 0.000000 2 6 0 1.209666 0.220345 -0.000000 3 6 0 -0.000000 0.941105 -0.000000 4 6 0 -1.209666 0.220345 -0.000000 5 6 0 -1.201604 -1.171757 0.000000 6 6 0 0.000000 -1.883091 0.000000 7 1 0 0.000000 -2.969017 0.000000 8 1 0 -2.148786 -1.705783 0.000000 9 1 0 -2.153642 0.761339 -0.000000 10 7 0 -0.000000 2.320963 -0.000000 11 1 0 -0.861252 2.840013 -0.000000 12 1 0 0.861252 2.840013 -0.000000 13 1 0 2.153642 0.761339 -0.000000 14 1 0 2.148786 -1.705783 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6201721 2.5930340 1.7743737 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33809 -10.22327 -10.17750 -10.17749 -10.17243 Alpha occ. eigenvalues -- -10.17243 -10.16597 -0.91252 -0.82275 -0.73122 Alpha occ. eigenvalues -- -0.71440 -0.60183 -0.59104 -0.51783 -0.51209 Alpha occ. eigenvalues -- -0.47126 -0.42188 -0.41756 -0.40693 -0.37172 Alpha occ. eigenvalues -- -0.34741 -0.33015 -0.29869 -0.23687 -0.18821 Alpha virt. eigenvalues -- 0.01391 0.03247 0.08016 0.10579 0.12297 Alpha virt. eigenvalues -- 0.16650 0.16924 0.18106 0.19711 0.19843 Alpha virt. eigenvalues -- 0.27120 0.31628 0.32967 0.35103 0.36551 Alpha virt. eigenvalues -- 0.47919 0.53655 0.53928 0.55887 0.57540 Alpha virt. eigenvalues -- 0.59756 0.60948 0.61082 0.61125 0.62421 Alpha virt. eigenvalues -- 0.63010 0.63949 0.67525 0.68323 0.68476 Alpha virt. eigenvalues -- 0.75918 0.77984 0.84451 0.84537 0.85962 Alpha virt. eigenvalues -- 0.87014 0.88597 0.89891 0.93445 0.95838 Alpha virt. eigenvalues -- 0.98884 1.00572 1.03572 1.10777 1.11841 Alpha virt. eigenvalues -- 1.18731 1.19082 1.26395 1.34392 1.34538 Alpha virt. eigenvalues -- 1.43963 1.45423 1.48147 1.50628 1.52482 Alpha virt. eigenvalues -- 1.52880 1.58894 1.66948 1.77976 1.79118 Alpha virt. eigenvalues -- 1.85465 1.89724 1.96566 1.96900 1.98740 Alpha virt. eigenvalues -- 2.03399 2.06901 2.11246 2.15808 2.18250 Alpha virt. eigenvalues -- 2.25494 2.25531 2.31294 2.32762 2.39077 Alpha virt. eigenvalues -- 2.46933 2.49919 2.60015 2.60530 2.66707 Alpha virt. eigenvalues -- 2.73105 2.74736 2.75475 2.86174 2.89100 Alpha virt. eigenvalues -- 3.13018 3.42339 3.83517 4.09821 4.13002 Alpha virt. eigenvalues -- 4.14319 4.34155 4.37664 4.70670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828797 0.547004 -0.007007 -0.043808 -0.022745 0.551083 2 C 0.547004 5.000456 0.538604 -0.057537 -0.043808 -0.044197 3 C -0.007007 0.538604 4.423930 0.538604 -0.007007 -0.036994 4 C -0.043808 -0.057537 0.538604 5.000456 0.547004 -0.044197 5 C -0.022745 -0.043808 -0.007007 0.547004 4.828797 0.551083 6 C 0.551083 -0.044197 -0.036994 -0.044197 0.551083 4.882870 7 H -0.043584 0.004842 0.000742 0.004842 -0.043584 0.358829 8 H 0.004827 0.000936 0.003682 -0.040857 0.354646 -0.043072 9 H 0.000351 0.006011 -0.045942 0.346763 -0.041099 0.004935 10 N 0.005143 -0.070780 0.288485 -0.070780 0.005143 0.000638 11 H -0.000127 0.005323 -0.016392 -0.007322 -0.000084 -0.000000 12 H -0.000084 -0.007322 -0.016392 0.005323 -0.000127 -0.000000 13 H -0.041099 0.346763 -0.045942 0.006011 0.000351 0.004935 14 H 0.354646 -0.040857 0.003682 0.000936 0.004827 -0.043072 7 8 9 10 11 12 1 C -0.043584 0.004827 0.000351 0.005143 -0.000127 -0.000084 2 C 0.004842 0.000936 0.006011 -0.070780 0.005323 -0.007322 3 C 0.000742 0.003682 -0.045942 0.288485 -0.016392 -0.016392 4 C 0.004842 -0.040857 0.346763 -0.070780 -0.007322 0.005323 5 C -0.043584 0.354646 -0.041099 0.005143 -0.000084 -0.000127 6 C 0.358829 -0.043072 0.004935 0.000638 -0.000000 -0.000000 7 H 0.612819 -0.005645 -0.000180 0.000004 -0.000000 -0.000000 8 H -0.005645 0.610646 -0.006438 -0.000124 -0.000009 0.000003 9 H -0.000180 -0.006438 0.629112 -0.008922 0.006424 -0.000109 10 N 0.000004 -0.000124 -0.008922 7.057962 0.319127 0.319127 11 H -0.000000 -0.000009 0.006424 0.319127 0.392605 -0.029476 12 H -0.000000 0.000003 -0.000109 0.319127 -0.029476 0.392605 13 H -0.000180 0.000016 -0.000186 -0.008922 -0.000109 0.006424 14 H -0.005645 -0.000208 0.000016 -0.000124 0.000003 -0.000009 13 14 1 C -0.041099 0.354646 2 C 0.346763 -0.040857 3 C -0.045942 0.003682 4 C 0.006011 0.000936 5 C 0.000351 0.004827 6 C 0.004935 -0.043072 7 H -0.000180 -0.005645 8 H 0.000016 -0.000208 9 H -0.000186 0.000016 10 N -0.008922 -0.000124 11 H -0.000109 0.000003 12 H 0.006424 -0.000009 13 H 0.629112 -0.006438 14 H -0.006438 0.610646 Mulliken charges: 1 1 C -0.133396 2 C -0.185439 3 C 0.377949 4 C -0.185439 5 C -0.133396 6 C -0.142843 7 H 0.116742 8 H 0.121597 9 H 0.109266 10 N -0.835974 11 H 0.330035 12 H 0.330035 13 H 0.109266 14 H 0.121597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011799 2 C -0.076173 3 C 0.377949 4 C -0.076173 5 C -0.011799 6 C -0.026100 10 N -0.175905 Electronic spatial extent (au): = 685.2890 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9637 Z= -0.0000 Tot= 1.9637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3193 YY= -32.0474 ZZ= -45.6522 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6870 YY= 5.9589 ZZ= -7.6459 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 27.0743 ZZZ= -0.0000 XYY= 0.0000 XXY= 6.4925 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.0914 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -283.4121 YYYY= -457.5008 ZZZZ= -46.5126 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -118.7952 XXZZ= -63.8164 YYZZ= -113.3844 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.711520594404D+02 E-N=-1.209147564626D+03 KE= 2.847718335321D+02 Symmetry A' KE= 2.751471787480D+02 Symmetry A" KE= 9.624654784145D+00 B after Tr= -0.000000 -0.000000 -0.010130 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 N,3,B9,2,A8,1,D7,0 H,10,B10,3,A9,2,D8,0 H,10,B11,3,A10,2,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39212581 B2=1.40811453 B3=1.40811453 B4=1.39212581 B5=1.39636925 B6=1.08592599 B7=1.08735326 B8=1.08800914 B9=1.37985873 B10=1.00556836 B11=1.00556836 B12=1.08800914 B13=1.08735326 A1=120.45606944 A2=118.4242125 A3=120.45606944 A4=120.95678853 A5=120.62496422 A6=119.08270389 A7=119.39503562 A8=120.78789375 A9=121.07604495 A10=121.07604495 A11=120.14889494 A12=119.08270389 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=0. D10=180. D11=180. 1\1\GINC-COMPUTE-1-0\FOpt\RB3LYP\6-31G(d)\C6H7N1\AVANAARTSEN\03-Mar-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Aniline\\0,1\C,0.0 320493167,0.000000017,0.0469732084\C,0.0239869537,0.0000000091,1.43907 56733\C,1.2336531786,0.0000000057,2.1598351045\C,2.4433194174,0.000000 0105,1.4390756964\C,2.435257081,0.0000000185,0.0469732314\C,1.23365320 56,0.0000000218,-0.6643601775\H,1.233653216,0.000000028,-1.7502861687\ H,3.3824388797,0.0000000221,-0.4870527433\H,3.3872950166,0.000000008,1 .9800691887\N,1.2336531655,-0.0000000022,3.5396938331\H,2.0949053392,- 0.0000000046,4.0587433766\H,0.3724009818,-0.0000000057,4.0587433601\H, -0.9199886559,0.0000000054,1.9800691475\H,-0.9151324718,0.0000000195,- 0.4870527843\\Version=ES64L-G16RevB.01\State=1-A'\HF=-287.5998329\RMSD =4.157e-09\RMSF=1.940e-04\Dipole=0.,0.,0.7725648\Quadrupole=1.2542534, -5.6845267,4.4302733,0.,0.,0.\PG=CS [SG(C6H7N1)]\\@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 2 minutes 19.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 19.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:07:10 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/608886/Gau-6032.chk" ------- Aniline ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0320493167,0.000000017,0.0469732084 C,0,0.0239869537,0.0000000091,1.4390756733 C,0,1.2336531786,0.0000000057,2.1598351045 C,0,2.4433194174,0.0000000105,1.4390756964 C,0,2.435257081,0.0000000185,0.0469732314 C,0,1.2336532056,0.0000000218,-0.6643601775 H,0,1.233653216,0.000000028,-1.7502861687 H,0,3.3824388797,0.0000000221,-0.4870527433 H,0,3.3872950166,0.000000008,1.9800691887 N,0,1.2336531655,-0.0000000022,3.5396938331 H,0,2.0949053392,-0.0000000046,4.0587433766 H,0,0.3724009818,-0.0000000057,4.0587433601 H,0,-0.9199886559,0.0000000054,1.9800691475 H,0,-0.9151324718,0.0000000195,-0.4870527843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3921 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3964 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4081 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.088 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4081 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3799 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3921 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.088 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3964 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0874 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0859 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0056 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0056 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9568 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.0827 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.9605 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4561 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.1489 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.395 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.4242 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7879 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7879 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4561 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.395 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.1489 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.9568 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.0827 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.9605 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.7501 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.625 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.625 calculate D2E/DX2 analytically ! ! A19 A(3,10,11) 121.076 calculate D2E/DX2 analytically ! ! A20 A(3,10,12) 121.076 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 117.8479 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,11) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,12) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,11) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 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 0.032049 0.000000 0.046973 2 6 0 0.023987 0.000000 1.439076 3 6 0 1.233653 0.000000 2.159835 4 6 0 2.443319 0.000000 1.439076 5 6 0 2.435257 0.000000 0.046973 6 6 0 1.233653 0.000000 -0.664360 7 1 0 1.233653 0.000000 -1.750286 8 1 0 3.382439 0.000000 -0.487053 9 1 0 3.387295 0.000000 1.980069 10 7 0 1.233653 -0.000000 3.539694 11 1 0 2.094905 -0.000000 4.058743 12 1 0 0.372401 -0.000000 4.058743 13 1 0 -0.919989 0.000000 1.980069 14 1 0 -0.915132 0.000000 -0.487053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392126 0.000000 3 C 2.430645 1.408115 0.000000 4 C 2.784272 2.419332 1.408115 0.000000 5 C 2.403208 2.784272 2.430645 1.392126 0.000000 6 C 1.396369 2.426465 2.824195 2.426465 1.396369 7 H 2.161942 3.411059 3.910121 3.411059 2.161942 8 H 3.392682 3.871585 3.409295 2.142876 1.087353 9 H 3.872278 3.406540 2.161131 1.088009 2.154817 10 N 3.693636 2.424023 1.379859 2.424023 3.693636 11 H 4.511061 3.339365 2.085092 2.642736 4.026182 12 H 4.026182 2.642736 2.085092 3.339365 4.511061 13 H 2.154817 1.088009 2.161131 3.406540 3.872278 14 H 1.087353 2.142876 3.409295 3.871585 3.392682 6 7 8 9 10 6 C 0.000000 7 H 1.085926 0.000000 8 H 2.156089 2.492597 0.000000 9 H 3.410452 4.307403 2.467127 0.000000 10 N 4.204054 5.289980 4.564205 2.659060 0.000000 11 H 4.800986 5.872528 4.724617 2.447684 1.005568 12 H 4.800986 5.872528 5.452026 3.662031 1.005568 13 H 3.410452 4.307403 4.959594 4.307284 2.659060 14 H 2.156089 2.492597 4.297571 4.959594 4.564205 11 12 13 14 11 H 0.000000 12 H 1.722504 0.000000 13 H 3.662031 2.447684 0.000000 14 H 5.452026 4.724617 2.467127 0.000000 Stoichiometry C6H7N Framework group CS[SG(C6H7N)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201604 -1.171757 0.000000 2 6 0 1.209666 0.220345 -0.000000 3 6 0 0.000000 0.941105 -0.000000 4 6 0 -1.209666 0.220345 -0.000000 5 6 0 -1.201604 -1.171757 0.000000 6 6 0 0.000000 -1.883091 0.000000 7 1 0 0.000000 -2.969017 0.000000 8 1 0 -2.148786 -1.705783 0.000000 9 1 0 -2.153642 0.761339 -0.000000 10 7 0 0.000000 2.320963 -0.000000 11 1 0 -0.861252 2.840013 -0.000000 12 1 0 0.861252 2.840013 -0.000000 13 1 0 2.153642 0.761339 -0.000000 14 1 0 2.148786 -1.705783 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6201721 2.5930340 1.7743737 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1520594404 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.68D-04 NBF= 91 28 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 91 28 Initial guess from the checkpoint file: "/scratch/webmo-5066/608886/Gau-6032.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=39303426. 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. SCF Done: E(RB3LYP) = -287.599832910 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 **** Warning!!: The largest alpha MO coefficient is 0.10065641D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=39309308. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.22D-15 2.22D-09 XBig12= 1.22D+02 8.10D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.22D-15 2.22D-09 XBig12= 1.65D+01 1.04D+00. 42 vectors produced by pass 2 Test12= 5.22D-15 2.22D-09 XBig12= 1.25D-01 9.60D-02. 42 vectors produced by pass 3 Test12= 5.22D-15 2.22D-09 XBig12= 2.11D-04 3.37D-03. 42 vectors produced by pass 4 Test12= 5.22D-15 2.22D-09 XBig12= 1.45D-07 6.66D-05. 27 vectors produced by pass 5 Test12= 5.22D-15 2.22D-09 XBig12= 9.35D-11 1.68D-06. 3 vectors produced by pass 6 Test12= 5.22D-15 2.22D-09 XBig12= 6.00D-14 5.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 240 with 45 vectors. Isotropic polarizability for W= 0.000000 63.95 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33809 -10.22327 -10.17750 -10.17749 -10.17243 Alpha occ. eigenvalues -- -10.17243 -10.16597 -0.91252 -0.82275 -0.73122 Alpha occ. eigenvalues -- -0.71440 -0.60183 -0.59104 -0.51783 -0.51209 Alpha occ. eigenvalues -- -0.47126 -0.42188 -0.41756 -0.40693 -0.37172 Alpha occ. eigenvalues -- -0.34741 -0.33015 -0.29869 -0.23687 -0.18821 Alpha virt. eigenvalues -- 0.01391 0.03247 0.08016 0.10579 0.12297 Alpha virt. eigenvalues -- 0.16650 0.16924 0.18106 0.19711 0.19843 Alpha virt. eigenvalues -- 0.27120 0.31628 0.32967 0.35103 0.36551 Alpha virt. eigenvalues -- 0.47919 0.53655 0.53928 0.55887 0.57540 Alpha virt. eigenvalues -- 0.59756 0.60948 0.61082 0.61125 0.62421 Alpha virt. eigenvalues -- 0.63010 0.63949 0.67525 0.68323 0.68476 Alpha virt. eigenvalues -- 0.75918 0.77984 0.84451 0.84537 0.85962 Alpha virt. eigenvalues -- 0.87014 0.88597 0.89891 0.93445 0.95838 Alpha virt. eigenvalues -- 0.98884 1.00572 1.03572 1.10777 1.11841 Alpha virt. eigenvalues -- 1.18731 1.19082 1.26395 1.34392 1.34538 Alpha virt. eigenvalues -- 1.43963 1.45423 1.48147 1.50628 1.52482 Alpha virt. eigenvalues -- 1.52880 1.58894 1.66948 1.77976 1.79118 Alpha virt. eigenvalues -- 1.85465 1.89724 1.96566 1.96900 1.98740 Alpha virt. eigenvalues -- 2.03399 2.06901 2.11246 2.15808 2.18250 Alpha virt. eigenvalues -- 2.25494 2.25531 2.31294 2.32762 2.39077 Alpha virt. eigenvalues -- 2.46933 2.49919 2.60015 2.60530 2.66707 Alpha virt. eigenvalues -- 2.73105 2.74736 2.75475 2.86174 2.89100 Alpha virt. eigenvalues -- 3.13018 3.42339 3.83517 4.09821 4.13002 Alpha virt. eigenvalues -- 4.14319 4.34155 4.37664 4.70670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828796 0.547004 -0.007007 -0.043808 -0.022745 0.551083 2 C 0.547004 5.000456 0.538604 -0.057537 -0.043808 -0.044197 3 C -0.007007 0.538604 4.423930 0.538604 -0.007007 -0.036994 4 C -0.043808 -0.057537 0.538604 5.000456 0.547004 -0.044197 5 C -0.022745 -0.043808 -0.007007 0.547004 4.828796 0.551083 6 C 0.551083 -0.044197 -0.036994 -0.044197 0.551083 4.882870 7 H -0.043584 0.004842 0.000742 0.004842 -0.043584 0.358829 8 H 0.004827 0.000936 0.003682 -0.040857 0.354646 -0.043072 9 H 0.000351 0.006011 -0.045942 0.346763 -0.041099 0.004935 10 N 0.005143 -0.070780 0.288485 -0.070780 0.005143 0.000638 11 H -0.000127 0.005323 -0.016392 -0.007322 -0.000084 -0.000000 12 H -0.000084 -0.007322 -0.016392 0.005323 -0.000127 -0.000000 13 H -0.041099 0.346763 -0.045942 0.006011 0.000351 0.004935 14 H 0.354646 -0.040857 0.003682 0.000936 0.004827 -0.043072 7 8 9 10 11 12 1 C -0.043584 0.004827 0.000351 0.005143 -0.000127 -0.000084 2 C 0.004842 0.000936 0.006011 -0.070780 0.005323 -0.007322 3 C 0.000742 0.003682 -0.045942 0.288485 -0.016392 -0.016392 4 C 0.004842 -0.040857 0.346763 -0.070780 -0.007322 0.005323 5 C -0.043584 0.354646 -0.041099 0.005143 -0.000084 -0.000127 6 C 0.358829 -0.043072 0.004935 0.000638 -0.000000 -0.000000 7 H 0.612819 -0.005645 -0.000180 0.000004 -0.000000 -0.000000 8 H -0.005645 0.610646 -0.006438 -0.000124 -0.000009 0.000003 9 H -0.000180 -0.006438 0.629112 -0.008922 0.006424 -0.000109 10 N 0.000004 -0.000124 -0.008922 7.057962 0.319127 0.319127 11 H -0.000000 -0.000009 0.006424 0.319127 0.392605 -0.029476 12 H -0.000000 0.000003 -0.000109 0.319127 -0.029476 0.392605 13 H -0.000180 0.000016 -0.000186 -0.008922 -0.000109 0.006424 14 H -0.005645 -0.000208 0.000016 -0.000124 0.000003 -0.000009 13 14 1 C -0.041099 0.354646 2 C 0.346763 -0.040857 3 C -0.045942 0.003682 4 C 0.006011 0.000936 5 C 0.000351 0.004827 6 C 0.004935 -0.043072 7 H -0.000180 -0.005645 8 H 0.000016 -0.000208 9 H -0.000186 0.000016 10 N -0.008922 -0.000124 11 H -0.000109 0.000003 12 H 0.006424 -0.000009 13 H 0.629112 -0.006438 14 H -0.006438 0.610646 Mulliken charges: 1 1 C -0.133396 2 C -0.185439 3 C 0.377949 4 C -0.185439 5 C -0.133396 6 C -0.142843 7 H 0.116743 8 H 0.121597 9 H 0.109266 10 N -0.835974 11 H 0.330035 12 H 0.330035 13 H 0.109266 14 H 0.121597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011799 2 C -0.076173 3 C 0.377949 4 C -0.076173 5 C -0.011799 6 C -0.026100 10 N -0.175905 APT charges: 1 1 C 0.117050 2 C -0.163927 3 C 0.586391 4 C -0.163927 5 C 0.117050 6 C -0.191751 7 H 0.012201 8 H 0.008814 9 H 0.004272 10 N -0.765980 11 H 0.213360 12 H 0.213360 13 H 0.004272 14 H 0.008814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.125864 2 C -0.159655 3 C 0.586391 4 C -0.159655 5 C 0.125864 6 C -0.179550 10 N -0.339259 Electronic spatial extent (au): = 685.2890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9637 Z= 0.0000 Tot= 1.9637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3193 YY= -32.0474 ZZ= -45.6522 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6870 YY= 5.9589 ZZ= -7.6459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 27.0743 ZZZ= 0.0000 XYY= 0.0000 XXY= 6.4925 XXZ= -0.0000 XZZ= -0.0000 YZZ= 2.0914 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -283.4121 YYYY= -457.5008 ZZZZ= -46.5126 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.7952 XXZZ= -63.8164 YYZZ= -113.3844 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.711520594404D+02 E-N=-1.209147564694D+03 KE= 2.847718334732D+02 Symmetry A' KE= 2.751471787277D+02 Symmetry A" KE= 9.624654745447D+00 Exact polarizability: 76.154 0.000 92.080 -0.000 -0.000 23.628 Approx polarizability: 125.816 0.000 150.353 0.000 -0.000 35.139 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -484.2193 -14.9725 -10.8981 -7.0038 -0.0012 -0.0011 Low frequencies --- -0.0005 223.1900 359.6902 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0670635 5.1690286 37.7818965 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 -- -484.2181 223.1893 359.6882 Red. masses -- 1.2462 3.7442 1.0348 Frc consts -- 0.1722 0.1099 0.0789 IR Inten -- 277.1323 3.2678 0.0000 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 -0.01 2 6 0.00 -0.00 0.01 -0.00 -0.00 -0.23 0.00 0.00 0.03 3 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.12 0.00 -0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 -0.00 -0.03 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.24 -0.00 -0.00 0.00 7 1 -0.00 0.00 -0.00 -0.00 -0.00 0.50 0.00 -0.00 0.00 8 1 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 -0.12 10 7 -0.00 0.00 -0.13 -0.00 -0.00 0.24 0.00 0.00 0.00 11 1 -0.00 -0.00 0.70 -0.00 -0.00 0.38 0.00 0.00 0.70 12 1 -0.00 0.00 0.70 -0.00 0.00 0.38 0.00 -0.00 -0.70 13 1 0.00 -0.00 0.00 -0.00 -0.00 -0.33 0.00 0.00 0.12 14 1 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.00 4 5 6 A' A" A" Frequencies -- 378.5021 419.1662 517.6436 Red. masses -- 2.6214 2.9933 2.6745 Frc consts -- 0.2213 0.3099 0.4222 IR Inten -- 2.1723 0.0000 11.9863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.00 0.00 -0.00 0.21 0.00 -0.00 -0.13 2 6 -0.14 0.05 -0.00 -0.00 -0.00 -0.21 -0.00 -0.00 0.02 3 6 -0.16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.27 4 6 -0.14 -0.05 -0.00 -0.00 0.00 0.21 -0.00 0.00 0.02 5 6 0.02 -0.08 0.00 0.00 0.00 -0.21 0.00 0.00 -0.13 6 6 0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.19 7 1 0.13 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.17 8 1 0.07 -0.17 -0.00 0.00 -0.00 -0.46 0.00 -0.00 -0.49 9 1 -0.20 -0.15 -0.00 -0.00 0.00 0.39 0.00 0.00 -0.38 10 7 0.23 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 11 1 0.45 0.36 0.00 -0.00 -0.00 0.22 -0.00 0.00 -0.15 12 1 0.45 -0.36 0.00 -0.00 0.00 -0.22 -0.00 -0.00 -0.15 13 1 -0.20 0.15 -0.00 -0.00 -0.00 -0.39 0.00 -0.00 -0.38 14 1 0.07 0.17 0.00 0.00 -0.00 0.46 0.00 -0.00 -0.49 7 8 9 A' A' A" Frequencies -- 538.7135 635.7209 704.3588 Red. masses -- 6.1785 6.3498 2.1007 Frc consts -- 1.0565 1.5120 0.6141 IR Inten -- 0.0394 0.3053 12.0220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.12 -0.00 -0.24 0.27 0.00 0.00 -0.00 0.16 2 6 -0.17 -0.05 0.00 0.19 0.24 -0.00 -0.00 -0.00 -0.08 3 6 -0.00 0.26 -0.00 0.13 0.00 0.00 -0.00 0.00 0.13 4 6 0.17 -0.05 -0.00 0.19 -0.24 0.00 -0.00 0.00 -0.08 5 6 0.15 -0.12 -0.00 -0.24 -0.27 0.00 0.00 0.00 0.16 6 6 0.00 -0.34 0.00 -0.13 0.00 -0.00 0.00 0.00 -0.13 7 1 0.00 -0.34 -0.00 0.31 0.00 0.00 -0.00 0.00 -0.53 8 1 0.04 0.07 0.00 -0.32 -0.14 -0.00 0.00 0.00 -0.08 9 1 0.03 -0.28 0.00 0.26 -0.10 -0.00 -0.00 0.00 -0.55 10 7 0.00 0.36 -0.00 0.07 0.00 0.00 -0.00 -0.00 -0.01 11 1 -0.00 0.36 0.00 0.09 0.03 -0.00 -0.00 0.00 -0.02 12 1 0.00 0.36 -0.00 0.09 -0.03 0.00 -0.00 -0.00 -0.02 13 1 -0.03 -0.28 0.00 0.26 0.10 -0.00 -0.00 -0.00 -0.55 14 1 -0.04 0.07 -0.00 -0.32 0.14 0.00 0.00 -0.00 -0.08 10 11 12 A" A" A' Frequencies -- 760.1394 821.2536 838.9340 Red. masses -- 1.6652 1.2570 4.9021 Frc consts -- 0.5669 0.4995 2.0328 IR Inten -- 44.8372 0.0000 7.1136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.00 0.00 0.05 0.24 -0.16 0.00 2 6 -0.00 -0.00 -0.07 -0.00 0.00 0.09 0.18 -0.08 0.00 3 6 -0.00 0.00 0.18 -0.00 -0.00 -0.00 -0.00 0.04 0.00 4 6 -0.00 0.00 -0.07 0.00 0.00 -0.09 -0.18 -0.08 -0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.24 -0.16 -0.00 6 6 0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 0.14 -0.00 7 1 0.00 0.00 0.71 -0.00 -0.00 -0.00 -0.00 0.14 0.00 8 1 0.00 0.00 0.46 0.00 0.00 0.33 -0.09 -0.44 0.00 9 1 -0.00 0.00 0.09 0.00 0.00 0.61 -0.17 -0.04 0.00 10 7 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.27 0.00 11 1 -0.00 0.00 -0.06 -0.00 -0.00 0.06 0.01 0.30 0.00 12 1 -0.00 -0.00 -0.06 0.00 -0.00 -0.06 -0.01 0.30 -0.00 13 1 -0.00 -0.00 0.09 -0.00 0.00 -0.61 0.17 -0.04 -0.00 14 1 0.00 -0.00 0.46 -0.00 0.00 -0.33 0.09 -0.44 -0.00 13 14 15 A" A" A" Frequencies -- 867.6525 944.5483 971.1562 Red. masses -- 1.5350 1.3151 1.2150 Frc consts -- 0.6808 0.6913 0.6752 IR Inten -- 7.1949 0.0000 0.2447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.00 0.10 0.00 0.00 -0.08 2 6 -0.00 -0.00 0.12 0.00 0.00 -0.06 -0.00 0.00 0.03 3 6 -0.00 -0.00 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 0.01 4 6 0.00 0.00 0.12 -0.00 -0.00 0.06 0.00 -0.00 0.03 5 6 0.00 0.00 -0.01 0.00 -0.00 -0.10 -0.00 -0.00 -0.08 6 6 0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.07 7 1 -0.00 0.00 0.59 0.00 -0.00 0.00 -0.00 0.00 -0.48 8 1 0.00 -0.00 -0.01 -0.00 0.00 0.61 0.00 -0.00 0.55 9 1 0.00 0.00 -0.55 -0.00 -0.00 -0.33 0.00 0.00 -0.26 10 7 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.00 12 1 -0.00 0.00 0.03 0.00 -0.00 0.01 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.55 0.00 -0.00 0.33 -0.00 0.00 -0.26 14 1 0.00 0.00 -0.01 -0.00 -0.00 -0.61 0.00 0.00 0.55 16 17 18 A' A' A' Frequencies -- 1008.1273 1032.0754 1057.2128 Red. masses -- 5.8406 1.4911 2.1458 Frc consts -- 3.4973 0.9358 1.4131 IR Inten -- 4.2108 0.0375 1.7935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.00 0.04 -0.04 -0.00 -0.17 0.02 -0.00 2 6 0.36 0.16 0.00 0.08 0.03 0.00 0.04 -0.07 0.00 3 6 0.00 -0.00 -0.00 -0.07 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.36 0.16 0.00 0.08 -0.03 0.00 -0.04 -0.07 0.00 5 6 0.10 0.04 0.00 0.04 0.04 -0.00 0.17 0.02 0.00 6 6 0.00 -0.33 -0.00 -0.05 0.00 0.00 0.00 0.18 -0.00 7 1 0.00 -0.34 0.00 -0.24 0.00 -0.00 -0.00 0.20 0.00 8 1 0.13 -0.03 -0.00 -0.04 0.18 -0.00 0.37 -0.31 -0.00 9 1 -0.45 0.01 -0.00 0.07 -0.07 -0.00 -0.21 -0.39 -0.00 10 7 0.00 -0.01 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 11 1 0.01 0.01 0.00 0.25 0.59 0.00 0.00 0.02 0.00 12 1 -0.01 0.01 0.00 0.25 -0.59 0.00 -0.00 0.02 -0.00 13 1 0.45 0.01 -0.00 0.07 0.07 -0.00 0.21 -0.39 -0.00 14 1 -0.13 -0.03 0.00 -0.04 -0.18 0.00 -0.37 -0.31 0.00 19 20 21 A' A' A' Frequencies -- 1131.1377 1189.6756 1211.6856 Red. masses -- 1.3561 1.0853 1.1282 Frc consts -- 1.0223 0.9050 0.9760 IR Inten -- 6.8077 2.7010 11.9034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.00 -0.02 -0.04 -0.00 -0.03 -0.04 0.00 2 6 -0.01 -0.09 0.00 -0.01 0.00 0.00 -0.02 0.05 -0.00 3 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 4 6 -0.01 0.09 0.00 -0.01 -0.00 0.00 0.02 0.05 -0.00 5 6 -0.04 -0.03 -0.00 -0.02 0.04 -0.00 0.03 -0.04 0.00 6 6 0.08 -0.00 0.00 0.06 0.00 0.00 0.00 -0.01 -0.00 7 1 0.52 -0.00 0.00 0.64 0.00 0.00 0.00 -0.01 -0.00 8 1 0.02 -0.16 -0.00 -0.24 0.43 -0.00 0.25 -0.43 0.00 9 1 0.20 0.46 -0.00 -0.11 -0.18 -0.00 0.24 0.44 0.00 10 7 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 0.09 0.25 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 12 1 0.09 -0.25 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 13 1 0.20 -0.46 -0.00 -0.11 0.18 -0.00 -0.24 0.44 0.00 14 1 0.02 0.16 0.00 -0.24 -0.43 0.00 -0.25 -0.43 -0.00 22 23 24 A' A' A' Frequencies -- 1342.3958 1363.1300 1374.8202 Red. masses -- 2.9580 4.1306 1.4733 Frc consts -- 3.1406 4.5220 1.6407 IR Inten -- 76.2290 9.5708 2.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.00 -0.13 -0.18 -0.00 0.00 -0.01 0.00 2 6 -0.04 0.09 -0.00 -0.09 0.13 0.00 -0.05 0.10 -0.00 3 6 0.00 0.32 0.00 0.31 -0.00 -0.00 -0.02 0.00 0.00 4 6 0.04 0.09 -0.00 -0.09 -0.13 0.00 -0.05 -0.10 -0.00 5 6 -0.08 -0.06 0.00 -0.13 0.18 -0.00 0.00 0.01 0.00 6 6 -0.00 -0.00 -0.00 0.18 0.00 0.00 0.12 0.00 -0.00 7 1 0.00 -0.01 -0.00 -0.07 0.00 0.00 -0.42 0.00 -0.00 8 1 0.07 -0.36 -0.00 0.19 -0.38 0.00 -0.18 0.33 0.00 9 1 -0.22 -0.34 0.00 -0.15 -0.23 0.00 0.25 0.43 0.00 10 7 -0.00 -0.17 -0.00 -0.07 0.00 0.00 0.02 -0.00 -0.00 11 1 -0.08 -0.33 0.00 0.12 0.30 0.00 -0.02 -0.08 -0.00 12 1 0.08 -0.33 -0.00 0.12 -0.30 0.00 -0.02 0.08 0.00 13 1 0.22 -0.34 0.00 -0.15 0.23 -0.00 0.25 -0.43 0.00 14 1 -0.07 -0.36 -0.00 0.19 0.38 0.00 -0.18 -0.33 -0.00 25 26 27 A' A' A' Frequencies -- 1517.6322 1554.3815 1640.0532 Red. masses -- 2.3981 2.4125 5.7456 Frc consts -- 3.2542 3.4343 9.1055 IR Inten -- 0.3603 71.2298 7.2843 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.15 0.00 -0.10 -0.13 -0.00 -0.21 -0.09 0.00 2 6 0.03 0.13 0.00 0.09 -0.06 -0.00 0.19 -0.08 0.00 3 6 -0.15 -0.00 0.00 -0.00 0.19 -0.00 -0.34 -0.00 0.00 4 6 0.03 -0.13 -0.00 -0.09 -0.06 0.00 0.19 0.08 -0.00 5 6 0.02 0.15 0.00 0.10 -0.13 -0.00 -0.21 0.09 0.00 6 6 -0.13 -0.00 -0.00 -0.00 0.11 0.00 0.36 0.00 -0.00 7 1 0.61 -0.00 0.00 0.00 0.13 0.00 -0.45 0.00 0.00 8 1 0.26 -0.24 -0.00 -0.20 0.43 0.00 -0.03 -0.27 -0.00 9 1 0.24 0.20 0.00 0.15 0.40 -0.00 -0.00 -0.28 0.00 10 7 0.05 0.00 -0.00 0.00 -0.05 0.00 0.05 -0.00 -0.00 11 1 -0.05 -0.16 0.00 -0.05 -0.14 0.00 -0.06 -0.18 -0.00 12 1 -0.05 0.16 0.00 0.05 -0.14 -0.00 -0.06 0.18 -0.00 13 1 0.24 -0.20 -0.00 -0.15 0.40 -0.00 -0.00 0.28 0.00 14 1 0.26 0.24 -0.00 0.20 0.43 0.00 -0.03 0.27 -0.00 28 29 30 A' A' A' Frequencies -- 1662.7184 1682.6991 3168.3511 Red. masses -- 1.7181 2.2979 1.0855 Frc consts -- 2.7985 3.8335 6.4200 IR Inten -- 1.2558 245.8765 23.0179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.00 0.04 0.12 0.00 -0.03 0.01 0.00 2 6 -0.03 0.11 0.00 0.03 -0.14 0.00 0.04 0.02 0.00 3 6 0.00 -0.05 0.00 -0.00 0.16 0.00 0.00 0.00 0.00 4 6 0.03 0.11 -0.00 -0.03 -0.14 -0.00 -0.04 0.02 -0.00 5 6 0.03 -0.11 0.00 -0.04 0.12 0.00 0.03 0.01 0.00 6 6 -0.00 0.05 -0.00 -0.00 -0.06 -0.00 -0.00 -0.02 -0.00 7 1 0.00 0.06 -0.00 -0.00 -0.06 -0.00 0.00 0.19 0.00 8 1 -0.09 0.10 0.00 0.10 -0.12 0.00 -0.34 -0.19 0.00 9 1 -0.10 -0.11 -0.00 0.12 0.13 -0.00 0.50 -0.28 0.00 10 7 -0.00 -0.08 -0.00 -0.00 -0.12 -0.00 -0.00 -0.00 -0.00 11 1 0.37 0.54 -0.00 0.37 0.50 0.00 -0.00 -0.00 -0.00 12 1 -0.37 0.54 0.00 -0.37 0.50 0.00 0.00 -0.00 0.00 13 1 0.10 -0.11 0.00 -0.12 0.13 0.00 -0.50 -0.28 0.00 14 1 0.09 0.10 -0.00 -0.10 -0.12 -0.00 0.34 -0.19 -0.00 31 32 33 A' A' A' Frequencies -- 3169.5804 3185.4242 3190.5634 Red. masses -- 1.0874 1.0898 1.0938 Frc consts -- 6.4366 6.5150 6.5606 IR Inten -- 5.6107 4.8779 52.1230 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.03 0.02 -0.00 -0.05 0.03 0.00 2 6 -0.05 -0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.02 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.05 0.03 -0.00 0.03 -0.02 -0.00 -0.02 0.02 -0.00 5 6 0.02 0.01 0.00 0.03 0.02 -0.00 -0.05 -0.03 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.00 -0.00 7 1 0.00 0.00 0.00 -0.00 0.53 -0.00 -0.01 0.00 0.00 8 1 -0.26 -0.15 -0.00 -0.39 -0.22 -0.00 0.55 0.31 0.00 9 1 0.55 -0.31 -0.00 -0.34 0.19 0.00 0.26 -0.15 0.00 10 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.55 0.31 -0.00 0.34 0.19 -0.00 0.26 0.15 0.00 14 1 -0.26 0.15 -0.00 0.39 -0.22 0.00 0.55 -0.31 -0.00 34 35 36 A' A' A' Frequencies -- 3209.1571 3640.1449 3755.5876 Red. masses -- 1.0971 1.0450 1.1046 Frc consts -- 6.6568 8.1580 9.1795 IR Inten -- 19.2953 56.4114 24.1926 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.00 0.82 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 0.33 0.18 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.10 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.05 -0.00 -0.09 -0.00 0.00 11 1 -0.00 -0.00 -0.00 0.61 -0.36 0.00 0.60 -0.37 -0.00 12 1 0.00 -0.00 0.00 -0.61 -0.36 0.00 0.60 0.37 0.00 13 1 -0.10 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.33 0.18 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 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 Molecular mass: 93.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 321.118493 695.995978 1017.114471 X -0.000000 1.000000 0.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26973 0.12445 0.08516 Rotational constants (GHZ): 5.62017 2.59303 1.77437 1 imaginary frequencies ignored. Zero-point vibrational energy 305449.8 (Joules/Mol) 73.00426 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 321.12 517.51 544.58 603.09 744.77 (Kelvin) 775.09 914.66 1013.42 1093.67 1181.60 1207.04 1248.36 1358.99 1397.28 1450.47 1484.93 1521.09 1627.45 1711.68 1743.35 1931.41 1961.24 1978.06 2183.53 2236.41 2359.67 2392.28 2421.03 4558.55 4560.32 4583.11 4590.51 4617.26 5237.36 5403.45 Zero-point correction= 0.116340 (Hartree/Particle) Thermal correction to Energy= 0.121905 Thermal correction to Enthalpy= 0.122849 Thermal correction to Gibbs Free Energy= 0.087321 Sum of electronic and zero-point Energies= -287.483493 Sum of electronic and thermal Energies= -287.477928 Sum of electronic and thermal Enthalpies= -287.476983 Sum of electronic and thermal Free Energies= -287.512512 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.497 22.059 74.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.504 Rotational 0.889 2.981 26.922 Vibrational 74.719 16.097 8.351 Vibration 1 0.649 1.806 1.933 Vibration 2 0.734 1.555 1.123 Vibration 3 0.749 1.516 1.045 Vibration 4 0.782 1.429 0.895 Vibration 5 0.873 1.211 0.615 Vibration 6 0.894 1.164 0.568 Q Log10(Q) Ln(Q) Total Bot 0.684214D-40 -40.164808 -92.482889 Total V=0 0.222682D+14 13.347686 30.734182 Vib (Bot) 0.113617D-52 -52.944558 -121.909350 Vib (Bot) 1 0.885067D+00 -0.053024 -0.122092 Vib (Bot) 2 0.509687D+00 -0.292696 -0.673958 Vib (Bot) 3 0.478186D+00 -0.320403 -0.737755 Vib (Bot) 4 0.419168D+00 -0.377612 -0.869484 Vib (Bot) 5 0.312497D+00 -0.505154 -1.163161 Vib (Bot) 6 0.294456D+00 -0.530980 -1.222626 Vib (V=0) 0.369774D+01 0.567936 1.307721 Vib (V=0) 1 0.151653D+01 0.180852 0.416428 Vib (V=0) 2 0.121399D+01 0.084215 0.193912 Vib (V=0) 3 0.119185D+01 0.076223 0.175510 Vib (V=0) 4 0.115246D+01 0.061625 0.141897 Vib (V=0) 5 0.108962D+01 0.037276 0.085831 Vib (V=0) 6 0.108026D+01 0.033529 0.077204 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352845D+08 7.547583 17.378953 Rotational 0.170674D+06 5.232167 12.047509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159259 0.000000000 -0.000104334 2 6 0.000116495 -0.000000000 0.000307423 3 6 -0.000000000 -0.000000000 0.000073111 4 6 -0.000116495 -0.000000000 0.000307423 5 6 0.000159259 0.000000000 -0.000104334 6 6 0.000000000 0.000000000 -0.000432944 7 1 -0.000000000 -0.000000000 0.000030714 8 1 0.000089747 -0.000000000 0.000088239 9 1 0.000088703 -0.000000000 0.000036855 10 7 0.000000000 0.000000000 -0.000899051 11 1 0.000196018 -0.000000000 0.000285902 12 1 -0.000196018 -0.000000000 0.000285902 13 1 -0.000088703 -0.000000000 0.000036855 14 1 -0.000089747 -0.000000000 0.000088239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899051 RMS 0.000194026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345539 RMS 0.000116892 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 --- -0.00884 0.00648 0.01551 0.01670 0.01709 Eigenvalues --- 0.02063 0.02189 0.02467 0.02757 0.02816 Eigenvalues --- 0.02980 0.10994 0.11368 0.11648 0.11881 Eigenvalues --- 0.12303 0.12427 0.12969 0.18214 0.19273 Eigenvalues --- 0.19935 0.21119 0.31585 0.35406 0.35609 Eigenvalues --- 0.35847 0.35877 0.36228 0.38412 0.41799 Eigenvalues --- 0.46156 0.46768 0.48245 0.48940 0.49065 Eigenvalues --- 0.51928 Eigenvalue 1 is -8.84D-03 should be greater than 0.000000 Eigenvector: D19 D18 D17 D20 D10 1 -0.51921 0.51921 -0.47577 0.47577 -0.04798 D15 D12 D16 D24 D4 1 0.04798 -0.04027 0.04027 0.00759 -0.00759 Angle between quadratic step and forces= 36.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051675 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63074 0.00022 0.00000 0.00048 0.00048 2.63121 R2 2.63876 0.00035 0.00000 0.00071 0.00071 2.63947 R3 2.05480 0.00003 0.00000 0.00009 0.00009 2.05489 R4 2.66095 -0.00012 0.00000 -0.00031 -0.00031 2.66064 R5 2.05604 0.00010 0.00000 0.00024 0.00024 2.05628 R6 2.66095 -0.00012 0.00000 -0.00031 -0.00031 2.66064 R7 2.60756 -0.00033 0.00000 -0.00080 -0.00080 2.60676 R8 2.63074 0.00022 0.00000 0.00048 0.00048 2.63121 R9 2.05604 0.00010 0.00000 0.00024 0.00024 2.05628 R10 2.63876 0.00035 0.00000 0.00071 0.00071 2.63947 R11 2.05480 0.00003 0.00000 0.00009 0.00009 2.05489 R12 2.05210 -0.00003 0.00000 -0.00013 -0.00013 2.05197 R13 1.90025 0.00032 0.00000 0.00069 0.00069 1.90094 R14 1.90025 0.00032 0.00000 0.00069 0.00069 1.90094 A1 2.11109 -0.00001 0.00000 0.00015 0.00015 2.11125 A2 2.07839 -0.00012 0.00000 -0.00106 -0.00106 2.07733 A3 2.09371 0.00013 0.00000 0.00090 0.00090 2.09461 A4 2.10236 0.00001 0.00000 0.00001 0.00001 2.10237 A5 2.09699 -0.00002 0.00000 -0.00021 -0.00021 2.09678 A6 2.08384 0.00001 0.00000 0.00020 0.00020 2.08403 A7 2.06689 0.00014 0.00000 0.00024 0.00024 2.06713 A8 2.10815 -0.00007 0.00000 -0.00012 -0.00012 2.10803 A9 2.10815 -0.00007 0.00000 -0.00012 -0.00012 2.10803 A10 2.10236 0.00001 0.00000 0.00001 0.00001 2.10237 A11 2.08384 0.00001 0.00000 0.00020 0.00020 2.08403 A12 2.09699 -0.00002 0.00000 -0.00021 -0.00021 2.09678 A13 2.11109 -0.00001 0.00000 0.00015 0.00015 2.11125 A14 2.07839 -0.00012 0.00000 -0.00106 -0.00106 2.07733 A15 2.09371 0.00013 0.00000 0.00090 0.00090 2.09461 A16 2.07258 -0.00014 0.00000 -0.00056 -0.00056 2.07202 A17 2.10530 0.00007 0.00000 0.00028 0.00028 2.10558 A18 2.10530 0.00007 0.00000 0.00028 0.00028 2.10558 A19 2.11318 0.00009 0.00000 0.00089 0.00089 2.11407 A20 2.11318 0.00009 0.00000 0.00089 0.00089 2.11407 A21 2.05683 -0.00018 0.00000 -0.00179 -0.00179 2.05505 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.339281D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3921 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3964 -DE/DX = 0.0003 ! ! R3 R(1,14) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4081 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.088 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4081 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3799 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.3921 -DE/DX = 0.0002 ! ! R9 R(4,9) 1.088 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0003 ! ! R11 R(5,8) 1.0874 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0056 -DE/DX = 0.0003 ! ! R14 R(10,12) 1.0056 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 120.9568 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.0827 -DE/DX = -0.0001 ! ! A3 A(6,1,14) 119.9605 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.4561 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.1489 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.4242 -DE/DX = 0.0001 ! ! A8 A(2,3,10) 120.7879 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 120.7879 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 120.4561 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.395 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.1489 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9568 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.0827 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 119.9605 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 118.7501 -DE/DX = -0.0001 ! ! A17 A(1,6,7) 120.625 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 120.625 -DE/DX = 0.0001 ! ! A19 A(3,10,11) 121.076 -DE/DX = 0.0001 ! ! A20 A(3,10,12) 121.076 -DE/DX = 0.0001 ! ! A21 A(11,10,12) 117.8479 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,10,12) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -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 0.772565D+00 0.196366D+01 0.655008D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.772565D+00 0.196366D+01 0.655008D+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 0.639542D+02 0.947704D+01 0.105446D+02 aniso 0.620417D+02 0.919363D+01 0.102293D+02 xx 0.761542D+02 0.112849D+02 0.125561D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.236281D+02 0.350133D+01 0.389575D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.920804D+02 0.136449D+02 0.151820D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06056443 0.00000003 0.08876650 6 0.04532880 0.00000003 2.71945889 6 2.33126668 0.00000003 4.08149680 6 4.61720456 0.00000004 2.71945889 6 4.60196893 0.00000004 0.08876650 6 2.33126668 0.00000003 -1.25545881 1 2.33126668 0.00000003 -3.30756152 1 6.39188311 0.00000004 -0.92039635 1 6.40105992 0.00000004 3.74178841 7 2.33126668 0.00000003 6.68905189 1 3.95879742 0.00000004 7.66991335 1 0.70373594 0.00000003 7.66991335 1 -1.73852656 0.00000003 3.74178841 1 -1.72934975 0.00000003 -0.92039635 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.772565D+00 0.196366D+01 0.655008D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.772565D+00 0.196366D+01 0.655008D+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 0.639542D+02 0.947704D+01 0.105446D+02 aniso 0.620417D+02 0.919363D+01 0.102293D+02 xx 0.761542D+02 0.112849D+02 0.125561D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.236281D+02 0.350133D+01 0.389575D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.920804D+02 0.136449D+02 0.151820D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-1-0\Freq\RB3LYP\6-31G(d)\C6H7N1\AVANAARTSEN\03-Mar-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\Aniline\\0,1\C,0.0320493167,0.000000017,0.0469732084\C,0.0239869 537,0.0000000091,1.4390756733\C,1.2336531786,0.0000000057,2.1598351045 \C,2.4433194174,0.0000000105,1.4390756964\C,2.435257081,0.0000000185,0 .0469732314\C,1.2336532056,0.0000000218,-0.6643601775\H,1.233653216,0. 000000028,-1.7502861687\H,3.3824388797,0.0000000221,-0.4870527433\H,3. 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SMITH Job cpu time: 0 days 0 hours 4 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 36.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:11:47 2019.