Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\pyridinium\p yridinium optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- pyridinium opimisaation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.20865 -0.72911 C 0. 0. -1.42748 C 0. -1.20865 -0.72911 C 0. -1.20853 0.66434 C 0. 1.20853 0.66434 H 0. 2.16127 -1.27835 H 0. 0. -2.52713 H 0. -2.16127 -1.27835 H 0. -2.16145 1.2132 H 0. 0. 2.46223 H 0. 2.16145 1.2132 N 0. 0. 1.36247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 estimate D2E/DX2 ! ! R2 R(1,5) 1.3935 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3959 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3935 estimate D2E/DX2 ! ! R7 R(3,8) 1.0996 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3957 estimate D2E/DX2 ! ! R10 R(5,11) 1.0997 estimate D2E/DX2 ! ! R11 R(5,12) 1.3957 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.015 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0148 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.9703 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9608 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0196 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0196 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.015 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0148 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.9703 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9365 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.0182 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0452 estimate D2E/DX2 ! ! A13 A(1,5,11) 119.9365 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0182 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.0452 estimate D2E/DX2 ! ! A16 A(4,12,5) 119.9729 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0136 estimate D2E/DX2 ! ! A18 A(5,12,10) 120.0136 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D8 D(6,1,5,12) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0 estimate D2E/DX2 ! ! D15 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D16 D(8,3,4,12) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,12,10) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,12,5) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0 estimate D2E/DX2 ! ! D21 D(1,5,12,4) 0.0 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 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 1.208645 -0.729112 2 6 0 0.000000 0.000000 -1.427476 3 6 0 0.000000 -1.208645 -0.729112 4 6 0 0.000000 -1.208532 0.664342 5 6 0 0.000000 1.208532 0.664342 6 1 0 0.000000 2.161265 -1.278346 7 1 0 0.000000 0.000000 -2.527130 8 1 0 0.000000 -2.161265 -1.278346 9 1 0 0.000000 -2.161447 1.213204 10 1 0 0.000000 0.000000 2.462231 11 1 0 0.000000 2.161447 1.213204 12 7 0 0.000000 0.000000 1.362470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395899 0.000000 3 C 2.417291 1.395899 0.000000 4 C 2.790065 2.415833 1.393454 0.000000 5 C 1.393454 2.415833 2.790065 2.417065 0.000000 6 H 1.099610 2.166404 3.414375 3.889675 2.163732 7 H 2.166493 1.099655 2.166493 3.412630 3.412630 8 H 3.414375 2.166404 1.099610 2.163732 3.889675 9 H 3.889745 3.412483 2.163429 1.099680 3.414383 10 H 3.412550 3.889706 3.412550 2.166323 2.166323 11 H 2.163429 3.412483 3.889745 3.414383 1.099680 12 N 2.415686 2.789945 2.415686 1.395684 1.395684 6 7 8 9 10 6 H 0.000000 7 H 2.496103 0.000000 8 H 4.322531 2.496103 0.000000 9 H 4.989355 4.319948 2.491550 0.000000 10 H 4.320068 4.989361 4.320068 2.496382 0.000000 11 H 2.491550 4.319948 4.989355 4.322894 2.496382 12 N 3.412474 3.889600 3.412474 2.166595 1.099761 11 12 11 H 0.000000 12 N 2.166595 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.208645 -0.729112 2 6 0 0.000000 0.000000 -1.427476 3 6 0 0.000000 -1.208645 -0.729112 4 6 0 0.000000 -1.208532 0.664342 5 6 0 0.000000 1.208532 0.664342 6 1 0 0.000000 2.161265 -1.278346 7 1 0 0.000000 0.000000 -2.527130 8 1 0 0.000000 -2.161265 -1.278346 9 1 0 0.000000 -2.161447 1.213204 10 1 0 0.000000 0.000000 2.462231 11 1 0 0.000000 2.161447 1.213204 12 7 0 0.000000 0.000000 1.362470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6819253 5.4574232 2.7837060 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7635612541 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.98D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 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) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657015095 A.U. after 15 cycles NFock= 15 Conv=0.35D-09 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64374 -10.46343 -10.46342 -10.41749 -10.40875 Alpha occ. eigenvalues -- -10.40874 -1.18569 -1.02060 -0.98110 -0.85726 Alpha occ. eigenvalues -- -0.84527 -0.77220 -0.70193 -0.69250 -0.66035 Alpha occ. eigenvalues -- -0.64285 -0.62485 -0.57121 -0.57068 -0.50619 Alpha occ. eigenvalues -- -0.47469 Alpha virt. eigenvalues -- -0.26329 -0.21908 -0.14682 -0.07582 -0.07446 Alpha virt. eigenvalues -- -0.05116 -0.04609 -0.01193 0.01187 0.04758 Alpha virt. eigenvalues -- 0.06900 0.09323 0.10304 0.23355 0.24955 Alpha virt. eigenvalues -- 0.30637 0.31417 0.33527 0.35290 0.38680 Alpha virt. eigenvalues -- 0.39397 0.39804 0.40167 0.41186 0.43910 Alpha virt. eigenvalues -- 0.45833 0.49208 0.56404 0.58605 0.60698 Alpha virt. eigenvalues -- 0.62071 0.63171 0.64211 0.70217 0.71106 Alpha virt. eigenvalues -- 0.76161 0.78540 0.87027 0.88979 0.94080 Alpha virt. eigenvalues -- 0.95926 1.02176 1.03481 1.06398 1.16732 Alpha virt. eigenvalues -- 1.17456 1.19796 1.20010 1.21945 1.26626 Alpha virt. eigenvalues -- 1.49421 1.51165 1.54313 1.65729 1.66651 Alpha virt. eigenvalues -- 1.70243 1.72669 1.75302 1.76028 1.76087 Alpha virt. eigenvalues -- 1.81174 1.84900 1.85583 2.05333 2.06784 Alpha virt. eigenvalues -- 2.09668 2.11050 2.13014 2.17408 2.18568 Alpha virt. eigenvalues -- 2.18897 2.22836 2.23577 2.24412 2.26337 Alpha virt. eigenvalues -- 2.26421 2.35300 2.36946 2.38588 2.42132 Alpha virt. eigenvalues -- 2.52872 2.57158 2.57336 2.76525 2.79973 Alpha virt. eigenvalues -- 2.85584 2.92746 3.00613 3.01070 3.10898 Alpha virt. eigenvalues -- 3.23411 3.26176 3.68938 3.86571 3.93896 Alpha virt. eigenvalues -- 3.95827 4.11422 4.20748 4.53098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781877 0.515556 -0.025533 -0.032297 0.543736 0.381120 2 C 0.515556 4.757103 0.515556 -0.034034 -0.034034 -0.027447 3 C -0.025533 0.515556 4.781877 0.543736 -0.032297 0.004059 4 C -0.032297 -0.034034 0.543736 4.725926 -0.051106 0.000191 5 C 0.543736 -0.034034 -0.032297 -0.051106 4.725926 -0.033170 6 H 0.381120 -0.027447 0.004059 0.000191 -0.033170 0.489748 7 H -0.033188 0.377310 -0.033188 0.004331 0.004331 -0.004596 8 H 0.004059 -0.027447 0.381120 -0.033170 0.000191 -0.000116 9 H 0.000179 0.003367 -0.026291 0.378329 0.002348 0.000007 10 H 0.002663 -0.000011 0.002663 -0.023461 -0.023461 -0.000074 11 H -0.026291 0.003367 0.000179 0.002348 0.378329 -0.003352 12 N -0.012836 -0.040687 -0.012836 0.340939 0.340939 0.003089 7 8 9 10 11 12 1 C -0.033188 0.004059 0.000179 0.002663 -0.026291 -0.012836 2 C 0.377310 -0.027447 0.003367 -0.000011 0.003367 -0.040687 3 C -0.033188 0.381120 -0.026291 0.002663 0.000179 -0.012836 4 C 0.004331 -0.033170 0.378329 -0.023461 0.002348 0.340939 5 C 0.004331 0.000191 0.002348 -0.023461 0.378329 0.340939 6 H -0.004596 -0.000116 0.000007 -0.000074 -0.003352 0.003089 7 H 0.498575 -0.004596 -0.000109 0.000009 -0.000109 -0.000018 8 H -0.004596 0.489748 -0.003352 -0.000074 0.000007 0.003089 9 H -0.000109 -0.003352 0.470229 -0.002992 -0.000086 -0.035921 10 H 0.000009 -0.000074 -0.002992 0.352634 -0.002992 0.332687 11 H -0.000109 0.000007 -0.000086 -0.002992 0.470229 -0.035921 12 N -0.000018 0.003089 -0.035921 0.332687 -0.035921 6.630646 Mulliken charges: 1 1 C -0.099046 2 C -0.008598 3 C -0.099046 4 C 0.178267 5 C 0.178267 6 H 0.190541 7 H 0.191249 8 H 0.190541 9 H 0.214292 10 H 0.362409 11 H 0.214292 12 N -0.513169 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091495 2 C 0.182651 3 C 0.091495 4 C 0.392560 5 C 0.392560 12 N -0.150760 Electronic spatial extent (au): = 443.7048 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8952 Tot= 1.8952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7719 YY= -20.0793 ZZ= -15.9605 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8347 YY= 3.8579 ZZ= 7.9767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5796 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4790 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7470 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5713 YYYY= -204.1368 ZZZZ= -169.4811 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.1124 XXZZ= -53.7357 YYZZ= -67.3665 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127635612541D+02 E-N=-9.918632784846D+02 KE= 2.457125516597D+02 Symmetry A1 KE= 1.599164604554D+02 Symmetry A2 KE= 2.332734446940D+00 Symmetry B1 KE= 5.010085000958D+00 Symmetry B2 KE= 7.845327175644D+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 0.000000000 0.005642141 0.002354462 2 6 0.000000000 0.000000000 -0.008187419 3 6 0.000000000 -0.005642141 0.002354462 4 6 0.000000000 0.013536964 0.010661112 5 6 0.000000000 -0.013536964 0.010661112 6 1 0.000000000 -0.007570956 0.008067398 7 1 0.000000000 0.000000000 0.009534171 8 1 0.000000000 0.007570956 0.008067398 9 1 0.000000000 0.013899628 0.001972888 10 1 0.000000000 0.000000000 -0.055726331 11 1 0.000000000 -0.013899628 0.001972888 12 7 0.000000000 0.000000000 0.008267860 ------------------------------------------------------------------- Cartesian Forces: Max 0.055726331 RMS 0.011352039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055726331 RMS 0.011847869 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01749 0.01834 0.01941 0.01980 0.02082 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33725 0.42005 Eigenvalues --- 0.42220 0.46324 0.46325 0.46466 0.46723 RFO step: Lambda=-2.02958519D-02 EMin= 1.74887565D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05332232 RMS(Int)= 0.00105058 Iteration 2 RMS(Cart)= 0.00122718 RMS(Int)= 0.00013101 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00013101 ClnCor: largest displacement from symmetrization is 4.38D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 0.00005 0.00000 0.00393 0.00373 2.64159 R2 2.63325 -0.01110 0.00000 -0.02276 -0.02276 2.61049 R3 2.07796 -0.01059 0.00000 -0.02961 -0.02961 2.04835 R4 2.63787 0.00005 0.00000 0.00393 0.00373 2.64159 R5 2.07805 -0.00953 0.00000 -0.02667 -0.02667 2.05138 R6 2.63325 -0.01110 0.00000 -0.02276 -0.02276 2.61049 R7 2.07796 -0.01059 0.00000 -0.02961 -0.02961 2.04835 R8 2.07809 -0.01106 0.00000 -0.03094 -0.03094 2.04715 R9 2.63746 -0.03768 0.00000 -0.08173 -0.08152 2.55594 R10 2.07809 -0.01106 0.00000 -0.03094 -0.03094 2.04715 R11 2.63746 -0.03768 0.00000 -0.08173 -0.08152 2.55594 R12 2.07825 -0.05573 0.00000 -0.15593 -0.15593 1.92232 A1 2.09466 -0.00454 0.00000 -0.01108 -0.01128 2.08338 A2 2.09465 0.00560 0.00000 0.02402 0.02412 2.11878 A3 2.09388 -0.00106 0.00000 -0.01295 -0.01284 2.08103 A4 2.09371 -0.00534 0.00000 -0.00659 -0.00701 2.08670 A5 2.09474 0.00267 0.00000 0.00330 0.00350 2.09824 A6 2.09474 0.00267 0.00000 0.00330 0.00350 2.09824 A7 2.09466 -0.00454 0.00000 -0.01108 -0.01128 2.08338 A8 2.09465 0.00560 0.00000 0.02402 0.02412 2.11878 A9 2.09388 -0.00106 0.00000 -0.01295 -0.01284 2.08103 A10 2.09329 0.00923 0.00000 0.05477 0.05466 2.14795 A11 2.09471 -0.00049 0.00000 -0.00986 -0.00965 2.08506 A12 2.09518 -0.00874 0.00000 -0.04490 -0.04501 2.05018 A13 2.09329 0.00923 0.00000 0.05477 0.05466 2.14795 A14 2.09471 -0.00049 0.00000 -0.00986 -0.00965 2.08506 A15 2.09518 -0.00874 0.00000 -0.04490 -0.04501 2.05018 A16 2.09392 0.01541 0.00000 0.04847 0.04888 2.14280 A17 2.09463 -0.00770 0.00000 -0.02424 -0.02444 2.07019 A18 2.09463 -0.00770 0.00000 -0.02424 -0.02444 2.07019 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.055726 0.000015 NO RMS Force 0.011848 0.000010 NO Maximum Displacement 0.262633 0.000060 NO RMS Displacement 0.053452 0.000040 NO Predicted change in Energy=-1.075160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207895 -0.722984 2 6 0 0.000000 0.000000 -1.426571 3 6 0 0.000000 -1.207895 -0.722984 4 6 0 0.000000 -1.187361 0.658276 5 6 0 0.000000 1.187361 0.658276 6 1 0 0.000000 2.161536 -1.238244 7 1 0 0.000000 0.000000 -2.512113 8 1 0 0.000000 -2.161536 -1.238244 9 1 0 0.000000 -2.086308 1.262800 10 1 0 0.000000 0.000000 2.323251 11 1 0 0.000000 2.086308 1.262800 12 7 0 0.000000 0.000000 1.306005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397871 0.000000 3 C 2.415789 1.397871 0.000000 4 C 2.764982 2.399252 1.381412 0.000000 5 C 1.381412 2.399252 2.764982 2.374722 0.000000 6 H 1.083939 2.169724 3.408600 3.848623 2.132089 7 H 2.158701 1.085542 2.158701 3.385438 3.385438 8 H 3.408600 2.169724 1.083939 2.132089 3.848623 9 H 3.846441 3.403733 2.171393 1.083308 3.329017 10 H 3.276974 3.749822 3.276974 2.044986 2.044986 11 H 2.171393 3.403733 3.846441 3.329017 1.083308 12 N 2.361314 2.732575 2.361314 1.352545 1.352545 6 7 8 9 10 6 H 0.000000 7 H 2.508980 0.000000 8 H 4.323072 2.508980 0.000000 9 H 4.929442 4.313078 2.502175 0.000000 10 H 4.166111 4.835364 4.166111 2.340350 0.000000 11 H 2.502175 4.313078 4.929442 4.172616 2.340350 12 N 3.338478 3.818117 3.338478 2.086755 1.017247 11 12 11 H 0.000000 12 N 2.086755 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.207895 -0.715225 2 6 0 0.000000 0.000000 -1.418812 3 6 0 0.000000 -1.207895 -0.715225 4 6 0 0.000000 -1.187361 0.666035 5 6 0 0.000000 1.187361 0.666035 6 1 0 0.000000 2.161536 -1.230485 7 1 0 0.000000 0.000000 -2.504353 8 1 0 0.000000 -2.161536 -1.230485 9 1 0 0.000000 -2.086308 1.270559 10 1 0 0.000000 0.000000 2.331010 11 1 0 0.000000 2.086308 1.270559 12 7 0 0.000000 0.000000 1.313764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8060765 5.6560771 2.8650476 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.0974436399 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.10D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\pyridinium\pyridinium optimisation.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -248.667975485 A.U. after 13 cycles NFock= 13 Conv=0.66D-09 -V/T= 2.0100 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 0.000000000 0.001253827 -0.002876198 2 6 0.000000000 0.000000000 0.000755699 3 6 0.000000000 -0.001253827 -0.002876198 4 6 0.000000000 -0.001342169 0.001621431 5 6 0.000000000 0.001342169 0.001621431 6 1 0.000000000 -0.000169895 0.000101172 7 1 0.000000000 0.000000000 0.000305182 8 1 0.000000000 0.000169895 0.000101172 9 1 0.000000000 0.000917529 0.001330683 10 1 0.000000000 0.000000000 -0.000341687 11 1 0.000000000 -0.000917529 0.001330683 12 7 0.000000000 0.000000000 -0.001073369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876198 RMS 0.000997031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238744 RMS 0.000782544 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.08D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2664D-01 Trust test= 1.02D+00 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01749 0.01827 0.01955 0.01995 0.02079 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.15732 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.21771 0.22000 0.22035 0.33714 0.33717 Eigenvalues --- 0.33718 0.33724 0.33725 0.34741 0.41752 Eigenvalues --- 0.42200 0.46312 0.46325 0.46462 0.48270 RFO step: Lambda=-1.25816892D-04 EMin= 1.74887565D-02 Quartic linear search produced a step of 0.02213. Iteration 1 RMS(Cart)= 0.00537522 RMS(Int)= 0.00003119 Iteration 2 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 ClnCor: largest displacement from symmetrization is 7.82D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64159 0.00099 0.00008 0.00225 0.00232 2.64392 R2 2.61049 0.00224 -0.00050 0.00537 0.00487 2.61536 R3 2.04835 -0.00020 -0.00066 0.00006 -0.00059 2.04776 R4 2.64159 0.00099 0.00008 0.00225 0.00232 2.64392 R5 2.05138 -0.00031 -0.00059 -0.00033 -0.00092 2.05046 R6 2.61049 0.00224 -0.00050 0.00537 0.00487 2.61536 R7 2.04835 -0.00020 -0.00066 0.00006 -0.00059 2.04776 R8 2.04715 -0.00002 -0.00068 0.00064 -0.00005 2.04711 R9 2.55594 -0.00030 -0.00180 0.00093 -0.00087 2.55507 R10 2.04715 -0.00002 -0.00068 0.00064 -0.00005 2.04711 R11 2.55594 -0.00030 -0.00180 0.00093 -0.00087 2.55507 R12 1.92232 -0.00034 -0.00345 0.00246 -0.00099 1.92132 A1 2.08338 -0.00091 -0.00025 -0.00368 -0.00394 2.07944 A2 2.11878 0.00047 0.00053 0.00137 0.00191 2.12069 A3 2.08103 0.00045 -0.00028 0.00231 0.00203 2.08306 A4 2.08670 0.00118 -0.00016 0.00622 0.00606 2.09276 A5 2.09824 -0.00059 0.00008 -0.00311 -0.00303 2.09521 A6 2.09824 -0.00059 0.00008 -0.00311 -0.00303 2.09521 A7 2.08338 -0.00091 -0.00025 -0.00368 -0.00394 2.07944 A8 2.11878 0.00047 0.00053 0.00137 0.00191 2.12069 A9 2.08103 0.00045 -0.00028 0.00231 0.00203 2.08306 A10 2.14795 0.00191 0.00121 0.01038 0.01158 2.15953 A11 2.08506 -0.00052 -0.00021 -0.00244 -0.00265 2.08241 A12 2.05018 -0.00140 -0.00100 -0.00793 -0.00893 2.04125 A13 2.14795 0.00191 0.00121 0.01038 0.01158 2.15953 A14 2.08506 -0.00052 -0.00021 -0.00244 -0.00265 2.08241 A15 2.05018 -0.00140 -0.00100 -0.00793 -0.00893 2.04125 A16 2.14280 0.00168 0.00108 0.00603 0.00712 2.14992 A17 2.07019 -0.00084 -0.00054 -0.00301 -0.00356 2.06663 A18 2.07019 -0.00084 -0.00054 -0.00301 -0.00356 2.06663 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.002239 0.000015 NO RMS Force 0.000783 0.000010 NO Maximum Displacement 0.020740 0.000060 NO RMS Displacement 0.005373 0.000040 NO Predicted change in Energy=-7.157956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211084 -0.725733 2 6 0 0.000000 0.000000 -1.426274 3 6 0 0.000000 -1.211084 -0.725733 4 6 0 0.000000 -1.189254 0.658083 5 6 0 0.000000 1.189254 0.658083 6 1 0 0.000000 2.163873 -1.241910 7 1 0 0.000000 0.000000 -2.511331 8 1 0 0.000000 -2.163873 -1.241910 9 1 0 0.000000 -2.080558 1.273775 10 1 0 0.000000 0.000000 2.318082 11 1 0 0.000000 2.080558 1.273775 12 7 0 0.000000 0.000000 1.301361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399100 0.000000 3 C 2.422167 1.399100 0.000000 4 C 2.770662 2.399765 1.383989 0.000000 5 C 1.383989 2.399765 2.770662 2.378507 0.000000 6 H 1.083627 2.171713 3.414202 3.854016 2.135383 7 H 2.157564 1.085056 2.157564 3.385190 3.385190 8 H 3.414202 2.171713 1.083627 2.135383 3.854016 9 H 3.851355 3.408664 2.180371 1.083282 3.327273 10 H 3.275902 3.744356 3.275902 2.042038 2.042038 11 H 2.180371 3.408664 3.851355 3.327273 1.083282 12 N 2.361321 2.727636 2.361321 1.352084 1.352084 6 7 8 9 10 6 H 0.000000 7 H 2.508740 0.000000 8 H 4.327747 2.508740 0.000000 9 H 4.933951 4.319230 2.517064 0.000000 10 H 4.166040 4.829413 4.166040 2.327939 0.000000 11 H 2.517064 4.319230 4.933951 4.161116 2.327939 12 N 3.339248 3.812692 3.339248 2.080741 1.016721 11 12 11 H 0.000000 12 N 2.080741 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.211084 -0.716677 2 6 0 0.000000 0.000000 -1.417218 3 6 0 0.000000 -1.211084 -0.716677 4 6 0 0.000000 -1.189254 0.667140 5 6 0 0.000000 1.189254 0.667140 6 1 0 0.000000 2.163873 -1.232853 7 1 0 0.000000 0.000000 -2.502274 8 1 0 0.000000 -2.163873 -1.232853 9 1 0 0.000000 -2.080558 1.282832 10 1 0 0.000000 0.000000 2.327139 11 1 0 0.000000 2.080558 1.282832 12 7 0 0.000000 0.000000 1.310418 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7884412 5.6589679 2.8614862 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9783379920 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.13D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\pyridinium\pyridinium optimisation.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -248.668056058 A.U. after 11 cycles NFock= 11 Conv=0.59D-09 -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 0.000000000 -0.000125092 -0.000214548 2 6 0.000000000 0.000000000 0.000942563 3 6 0.000000000 0.000125092 -0.000214548 4 6 0.000000000 -0.000632757 -0.000312486 5 6 0.000000000 0.000632757 -0.000312486 6 1 0.000000000 -0.000088139 -0.000051796 7 1 0.000000000 0.000000000 -0.000093392 8 1 0.000000000 0.000088139 -0.000051796 9 1 0.000000000 0.000200672 0.000248528 10 1 0.000000000 0.000000000 0.000134282 11 1 0.000000000 -0.000200672 0.000248528 12 7 0.000000000 0.000000000 -0.000322849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942563 RMS 0.000256244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504279 RMS 0.000170514 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.06D-05 DEPred=-7.16D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 8.4853D-01 7.8334D-02 Trust test= 1.13D+00 RLast= 2.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01749 0.01826 0.01958 0.01998 0.02078 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.13224 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16181 Eigenvalues --- 0.20163 0.22000 0.22033 0.33705 0.33718 Eigenvalues --- 0.33718 0.33725 0.33757 0.35071 0.42230 Eigenvalues --- 0.43666 0.46325 0.46461 0.46755 0.50289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.73395967D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18762 -0.18762 Iteration 1 RMS(Cart)= 0.00144624 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.32D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64392 -0.00026 0.00044 -0.00108 -0.00065 2.64327 R2 2.61536 -0.00016 0.00091 -0.00114 -0.00023 2.61513 R3 2.04776 -0.00005 -0.00011 -0.00011 -0.00022 2.04754 R4 2.64392 -0.00026 0.00044 -0.00108 -0.00065 2.64327 R5 2.05046 0.00009 -0.00017 0.00046 0.00029 2.05074 R6 2.61536 -0.00016 0.00091 -0.00114 -0.00023 2.61513 R7 2.04776 -0.00005 -0.00011 -0.00011 -0.00022 2.04754 R8 2.04711 -0.00002 -0.00001 -0.00009 -0.00009 2.04701 R9 2.55507 0.00020 -0.00016 0.00066 0.00050 2.55557 R10 2.04711 -0.00002 -0.00001 -0.00009 -0.00009 2.04701 R11 2.55507 0.00020 -0.00016 0.00066 0.00050 2.55557 R12 1.92132 0.00013 -0.00019 0.00058 0.00039 1.92171 A1 2.07944 -0.00015 -0.00074 -0.00037 -0.00111 2.07833 A2 2.12069 -0.00001 0.00036 -0.00048 -0.00012 2.12056 A3 2.08306 0.00017 0.00038 0.00085 0.00123 2.08429 A4 2.09276 0.00050 0.00114 0.00154 0.00268 2.09544 A5 2.09521 -0.00025 -0.00057 -0.00077 -0.00134 2.09387 A6 2.09521 -0.00025 -0.00057 -0.00077 -0.00134 2.09387 A7 2.07944 -0.00015 -0.00074 -0.00037 -0.00111 2.07833 A8 2.12069 -0.00001 0.00036 -0.00048 -0.00012 2.12056 A9 2.08306 0.00017 0.00038 0.00085 0.00123 2.08429 A10 2.15953 0.00046 0.00217 0.00129 0.00347 2.16300 A11 2.08241 -0.00026 -0.00050 -0.00087 -0.00137 2.08104 A12 2.04125 -0.00020 -0.00168 -0.00042 -0.00210 2.03915 A13 2.15953 0.00046 0.00217 0.00129 0.00347 2.16300 A14 2.08241 -0.00026 -0.00050 -0.00087 -0.00137 2.08104 A15 2.04125 -0.00020 -0.00168 -0.00042 -0.00210 2.03915 A16 2.14992 0.00032 0.00134 0.00094 0.00227 2.15219 A17 2.06663 -0.00016 -0.00067 -0.00047 -0.00114 2.06550 A18 2.06663 -0.00016 -0.00067 -0.00047 -0.00114 2.06550 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000504 0.000015 NO RMS Force 0.000171 0.000010 NO Maximum Displacement 0.004614 0.000060 NO RMS Displacement 0.001446 0.000040 NO Predicted change in Energy=-4.643715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211724 -0.726027 2 6 0 0.000000 0.000000 -1.424775 3 6 0 0.000000 -1.211724 -0.726027 4 6 0 0.000000 -1.190216 0.657674 5 6 0 0.000000 1.190216 0.657674 6 1 0 0.000000 2.163657 -1.243542 7 1 0 0.000000 0.000000 -2.509982 8 1 0 0.000000 -2.163657 -1.243542 9 1 0 0.000000 -2.079483 1.276217 10 1 0 0.000000 0.000000 2.316653 11 1 0 0.000000 2.079483 1.276217 12 7 0 0.000000 0.000000 1.299726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398758 0.000000 3 C 2.423448 1.398758 0.000000 4 C 2.771993 2.398584 1.383868 0.000000 5 C 1.383868 2.398584 2.771993 2.380432 0.000000 6 H 1.083512 2.171234 3.414823 3.855267 2.135933 7 H 2.156565 1.085207 2.156565 3.383882 3.383882 8 H 3.414823 2.171234 1.083512 2.135933 3.855267 9 H 3.852405 3.408754 2.182197 1.083232 3.327691 10 H 3.275084 3.741428 3.275084 2.041771 2.041771 11 H 2.182197 3.408754 3.852405 3.327691 1.083232 12 N 2.360498 2.724501 2.360498 1.352348 1.352348 6 7 8 9 10 6 H 0.000000 7 H 2.507046 0.000000 8 H 4.327314 2.507046 0.000000 9 H 4.934919 4.319671 2.521164 0.000000 10 H 4.166101 4.826635 4.166101 2.325244 0.000000 11 H 2.521164 4.319671 4.934919 4.158967 2.325244 12 N 3.339105 3.809709 3.339105 2.079616 1.016927 11 12 11 H 0.000000 12 N 2.079616 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.211724 -0.716753 2 6 0 0.000000 0.000000 -1.415501 3 6 0 0.000000 -1.211724 -0.716753 4 6 0 0.000000 -1.190216 0.666948 5 6 0 0.000000 1.190216 0.666948 6 1 0 0.000000 2.163657 -1.234268 7 1 0 0.000000 0.000000 -2.500708 8 1 0 0.000000 -2.163657 -1.234268 9 1 0 0.000000 -2.079483 1.285491 10 1 0 0.000000 0.000000 2.325927 11 1 0 0.000000 2.079483 1.285491 12 7 0 0.000000 0.000000 1.309000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7830555 5.6657341 2.8618968 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9896844037 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\pyridinium\pyridinium optimisation.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060846 A.U. after 9 cycles NFock= 9 Conv=0.27D-09 -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 0.000000000 -0.000015031 0.000062746 2 6 0.000000000 0.000000000 0.000016133 3 6 0.000000000 0.000015031 0.000062746 4 6 0.000000000 -0.000023810 -0.000081746 5 6 0.000000000 0.000023810 -0.000081746 6 1 0.000000000 -0.000012529 -0.000053631 7 1 0.000000000 0.000000000 -0.000024607 8 1 0.000000000 0.000012529 -0.000053631 9 1 0.000000000 0.000009954 0.000020079 10 1 0.000000000 0.000000000 -0.000040742 11 1 0.000000000 -0.000009954 0.000020079 12 7 0.000000000 0.000000000 0.000154319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154319 RMS 0.000039523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059711 RMS 0.000022160 Search for a local minimum. Step number 4 out of a maximum of 64 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= -4.79D-06 DEPred=-4.64D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-03 DXNew= 8.4853D-01 2.3691D-02 Trust test= 1.03D+00 RLast= 7.90D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01749 0.01826 0.01959 0.01998 0.02078 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.12131 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16427 Eigenvalues --- 0.21093 0.22000 0.22099 0.33716 0.33718 Eigenvalues --- 0.33725 0.33747 0.33796 0.34745 0.42240 Eigenvalues --- 0.42384 0.46325 0.46461 0.46482 0.51436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.70526339D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04386 -0.04862 0.00476 Iteration 1 RMS(Cart)= 0.00016927 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.33D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64327 -0.00003 -0.00004 -0.00004 -0.00008 2.64319 R2 2.61513 0.00000 -0.00003 0.00003 0.00000 2.61513 R3 2.04754 0.00001 -0.00001 0.00005 0.00004 2.04758 R4 2.64327 -0.00003 -0.00004 -0.00004 -0.00008 2.64319 R5 2.05074 0.00002 0.00002 0.00006 0.00008 2.05082 R6 2.61513 0.00000 -0.00003 0.00003 0.00000 2.61513 R7 2.04754 0.00001 -0.00001 0.00005 0.00004 2.04758 R8 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 R9 2.55557 0.00005 0.00003 0.00009 0.00012 2.55569 R10 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 R11 2.55557 0.00005 0.00003 0.00009 0.00012 2.55569 R12 1.92171 -0.00004 0.00002 -0.00015 -0.00013 1.92158 A1 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A2 2.12056 -0.00006 -0.00001 -0.00035 -0.00037 2.12020 A3 2.08429 0.00005 0.00004 0.00031 0.00036 2.08465 A4 2.09544 0.00001 0.00009 -0.00005 0.00004 2.09548 A5 2.09387 0.00000 -0.00004 0.00002 -0.00002 2.09385 A6 2.09387 0.00000 -0.00004 0.00002 -0.00002 2.09385 A7 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A8 2.12056 -0.00006 -0.00001 -0.00035 -0.00037 2.12020 A9 2.08429 0.00005 0.00004 0.00031 0.00036 2.08465 A10 2.16300 0.00002 0.00010 0.00010 0.00019 2.16319 A11 2.08104 0.00001 -0.00005 0.00008 0.00003 2.08107 A12 2.03915 -0.00003 -0.00005 -0.00017 -0.00022 2.03892 A13 2.16300 0.00002 0.00010 0.00010 0.00019 2.16319 A14 2.08104 0.00001 -0.00005 0.00008 0.00003 2.08107 A15 2.03915 -0.00003 -0.00005 -0.00017 -0.00022 2.03892 A16 2.15219 -0.00004 0.00007 -0.00019 -0.00012 2.15207 A17 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 A18 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000060 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.000670 0.000060 NO RMS Displacement 0.000169 0.000040 NO Predicted change in Energy=-6.494297D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211702 -0.726004 2 6 0 0.000000 0.000000 -1.424706 3 6 0 0.000000 -1.211702 -0.726004 4 6 0 0.000000 -1.190233 0.657696 5 6 0 0.000000 1.190233 0.657696 6 1 0 0.000000 2.163453 -1.243896 7 1 0 0.000000 0.000000 -2.509953 8 1 0 0.000000 -2.163453 -1.243896 9 1 0 0.000000 -2.079402 1.276387 10 1 0 0.000000 0.000000 2.316709 11 1 0 0.000000 2.079402 1.276387 12 7 0 0.000000 0.000000 1.299850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398716 0.000000 3 C 2.423404 1.398716 0.000000 4 C 2.771988 2.398552 1.383866 0.000000 5 C 1.383866 2.398552 2.771988 2.380466 0.000000 6 H 1.083533 2.170996 3.414657 3.855291 2.136168 7 H 2.156548 1.085248 2.156548 3.383882 3.383882 8 H 3.414657 2.170996 1.083533 2.136168 3.855291 9 H 3.852394 3.408785 2.182309 1.083236 3.327656 10 H 3.275106 3.741415 3.275106 2.041808 2.041808 11 H 2.182309 3.408785 3.852394 3.327656 1.083236 12 N 2.360573 2.724556 2.360573 1.352411 1.352411 6 7 8 9 10 6 H 0.000000 7 H 2.506677 0.000000 8 H 4.326907 2.506677 0.000000 9 H 4.934942 4.319756 2.521685 0.000000 10 H 4.166346 4.826662 4.166346 2.325120 0.000000 11 H 2.521685 4.319756 4.934942 4.158805 2.325120 12 N 3.339338 3.809803 3.339338 2.079535 1.016859 11 12 11 H 0.000000 12 N 2.079535 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.211702 -0.716766 2 6 0 0.000000 0.000000 -1.415468 3 6 0 0.000000 -1.211702 -0.716766 4 6 0 0.000000 -1.190233 0.666934 5 6 0 0.000000 1.190233 0.666934 6 1 0 0.000000 2.163453 -1.234659 7 1 0 0.000000 0.000000 -2.500715 8 1 0 0.000000 -2.163453 -1.234659 9 1 0 0.000000 -2.079402 1.285625 10 1 0 0.000000 0.000000 2.325947 11 1 0 0.000000 2.079402 1.285625 12 7 0 0.000000 0.000000 1.309088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832396 5.6654254 2.8618632 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9883562966 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\pyridinium\pyridinium optimisation.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060914 A.U. after 8 cycles NFock= 8 Conv=0.23D-09 -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 0.000000000 0.000015471 0.000041099 2 6 0.000000000 0.000000000 -0.000021719 3 6 0.000000000 -0.000015471 0.000041099 4 6 0.000000000 -0.000000201 -0.000023461 5 6 0.000000000 0.000000201 -0.000023461 6 1 0.000000000 -0.000003657 -0.000006068 7 1 0.000000000 0.000000000 0.000003607 8 1 0.000000000 0.000003657 -0.000006068 9 1 0.000000000 -0.000003097 -0.000001628 10 1 0.000000000 0.000000000 0.000013297 11 1 0.000000000 0.000003097 -0.000001628 12 7 0.000000000 0.000000000 -0.000015068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041099 RMS 0.000012879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025921 RMS 0.000006323 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.79D-08 DEPred=-6.49D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.89D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01749 0.01826 0.01959 0.01998 0.02078 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.11595 Eigenvalues --- 0.15104 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21021 0.22000 0.22220 0.33718 0.33718 Eigenvalues --- 0.33725 0.33756 0.33886 0.35833 0.42240 Eigenvalues --- 0.43121 0.46325 0.46461 0.47796 0.52156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02174 -0.00892 -0.01774 0.00492 Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64322 R2 2.61513 -0.00003 -0.00003 -0.00003 -0.00005 2.61507 R3 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R4 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64322 R5 2.05082 0.00000 0.00001 -0.00002 -0.00001 2.05081 R6 2.61513 -0.00003 -0.00003 -0.00003 -0.00005 2.61507 R7 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R8 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R9 2.55569 0.00001 0.00001 0.00000 0.00001 2.55570 R10 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R11 2.55569 0.00001 0.00001 0.00000 0.00001 2.55570 R12 1.92158 0.00001 0.00001 0.00002 0.00003 1.92162 A1 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A2 2.12020 -0.00001 -0.00002 -0.00004 -0.00006 2.12014 A3 2.08465 0.00001 0.00001 0.00005 0.00006 2.08471 A4 2.09548 0.00000 0.00001 -0.00001 0.00000 2.09547 A5 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A6 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A8 2.12020 -0.00001 -0.00002 -0.00004 -0.00006 2.12014 A9 2.08465 0.00001 0.00001 0.00005 0.00006 2.08471 A10 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03892 0.00000 0.00001 0.00000 0.00001 2.03894 A13 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03892 0.00000 0.00001 0.00000 0.00001 2.03894 A16 2.15207 0.00000 -0.00001 0.00002 0.00001 2.15208 A17 2.06556 0.00000 0.00000 -0.00001 0.00000 2.06555 A18 2.06556 0.00000 0.00000 -0.00001 0.00000 2.06555 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000060 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-3.043616D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211712 -0.725979 2 6 0 0.000000 0.000000 -1.424690 3 6 0 0.000000 -1.211712 -0.725979 4 6 0 0.000000 -1.190243 0.657692 5 6 0 0.000000 1.190243 0.657692 6 1 0 0.000000 2.163433 -1.243928 7 1 0 0.000000 0.000000 -2.509933 8 1 0 0.000000 -2.163433 -1.243928 9 1 0 0.000000 -2.079419 1.276378 10 1 0 0.000000 0.000000 2.316720 11 1 0 0.000000 2.079419 1.276378 12 7 0 0.000000 0.000000 1.299845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398729 0.000000 3 C 2.423424 1.398729 0.000000 4 C 2.771991 2.398540 1.383838 0.000000 5 C 1.383838 2.398540 2.771991 2.380485 0.000000 6 H 1.083533 2.170972 3.414656 3.855295 2.136179 7 H 2.156557 1.085243 2.156557 3.383863 3.383863 8 H 3.414656 2.170972 1.083533 2.136179 3.855295 9 H 3.852399 3.408776 2.182281 1.083239 3.327680 10 H 3.275098 3.741411 3.275098 2.041826 2.041826 11 H 2.182281 3.408776 3.852399 3.327680 1.083239 12 N 2.360552 2.724535 2.360552 1.352419 1.352419 6 7 8 9 10 6 H 0.000000 7 H 2.506634 0.000000 8 H 4.326867 2.506634 0.000000 9 H 4.934951 4.319738 2.521706 0.000000 10 H 4.166373 4.826654 4.166373 2.325144 0.000000 11 H 2.521706 4.319738 4.934951 4.158837 2.325144 12 N 3.339345 3.809778 3.339345 2.079551 1.016876 11 12 11 H 0.000000 12 N 2.079551 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.211712 -0.716747 2 6 0 0.000000 0.000000 -1.415458 3 6 0 0.000000 -1.211712 -0.716747 4 6 0 0.000000 -1.190243 0.666924 5 6 0 0.000000 1.190243 0.666924 6 1 0 0.000000 2.163433 -1.234696 7 1 0 0.000000 0.000000 -2.500701 8 1 0 0.000000 -2.163433 -1.234696 9 1 0 0.000000 -2.079419 1.285610 10 1 0 0.000000 0.000000 2.325953 11 1 0 0.000000 2.079419 1.285610 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831667 5.6655293 2.8618718 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885645794 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\pyridinium\pyridinium optimisation.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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 7 cycles NFock= 7 Conv=0.45D-09 -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 0.000000000 0.000003713 0.000004083 2 6 0.000000000 0.000000000 -0.000005154 3 6 0.000000000 -0.000003713 0.000004083 4 6 0.000000000 0.000002744 0.000000473 5 6 0.000000000 -0.000002744 0.000000473 6 1 0.000000000 -0.000000905 -0.000000625 7 1 0.000000000 0.000000000 0.000000878 8 1 0.000000000 0.000000905 -0.000000625 9 1 0.000000000 -0.000000273 -0.000000592 10 1 0.000000000 0.000000000 -0.000001557 11 1 0.000000000 0.000000273 -0.000000592 12 7 0.000000000 0.000000000 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002564 RMS 0.000000830 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.25D-09 DEPred=-3.04D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.55D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01749 0.01826 0.01959 0.01998 0.02078 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.11484 Eigenvalues --- 0.14039 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21027 0.22000 0.22264 0.33717 0.33718 Eigenvalues --- 0.33725 0.33743 0.33949 0.36211 0.42240 Eigenvalues --- 0.43845 0.46325 0.46461 0.47632 0.52260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12899 -0.12721 -0.00539 0.00435 -0.00075 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R2 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R3 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R4 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R5 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R6 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R7 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R8 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R9 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R12 1.92162 0.00000 0.00000 -0.00001 0.00000 1.92161 A1 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A2 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A3 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A4 2.09547 0.00000 -0.00001 0.00000 0.00000 2.09547 A5 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A8 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A9 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A10 2.16318 0.00000 0.00000 0.00000 -0.00001 2.16317 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A13 2.16318 0.00000 0.00000 0.00000 -0.00001 2.16317 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-6.569874D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3838 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3838 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3524 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0802 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4748 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.445 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0618 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9691 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.9691 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0802 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4748 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.445 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9411 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2364 -DE/DX = 0.0 ! ! A12 A(9,4,12) 116.8224 -DE/DX = 0.0 ! ! A13 A(1,5,11) 123.9411 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.2364 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8224 -DE/DX = 0.0 ! ! A16 A(4,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(4,12,10) 118.3475 -DE/DX = 0.0 ! ! A18 A(5,12,10) 118.3475 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) 0.0 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211712 -0.725979 2 6 0 0.000000 0.000000 -1.424690 3 6 0 0.000000 -1.211712 -0.725979 4 6 0 0.000000 -1.190243 0.657692 5 6 0 0.000000 1.190243 0.657692 6 1 0 0.000000 2.163433 -1.243928 7 1 0 0.000000 0.000000 -2.509933 8 1 0 0.000000 -2.163433 -1.243928 9 1 0 0.000000 -2.079419 1.276378 10 1 0 0.000000 0.000000 2.316720 11 1 0 0.000000 2.079419 1.276378 12 7 0 0.000000 0.000000 1.299845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398729 0.000000 3 C 2.423424 1.398729 0.000000 4 C 2.771991 2.398540 1.383838 0.000000 5 C 1.383838 2.398540 2.771991 2.380485 0.000000 6 H 1.083533 2.170972 3.414656 3.855295 2.136179 7 H 2.156557 1.085243 2.156557 3.383863 3.383863 8 H 3.414656 2.170972 1.083533 2.136179 3.855295 9 H 3.852399 3.408776 2.182281 1.083239 3.327680 10 H 3.275098 3.741411 3.275098 2.041826 2.041826 11 H 2.182281 3.408776 3.852399 3.327680 1.083239 12 N 2.360552 2.724535 2.360552 1.352419 1.352419 6 7 8 9 10 6 H 0.000000 7 H 2.506634 0.000000 8 H 4.326867 2.506634 0.000000 9 H 4.934951 4.319738 2.521706 0.000000 10 H 4.166373 4.826654 4.166373 2.325144 0.000000 11 H 2.521706 4.319738 4.934951 4.158837 2.325144 12 N 3.339345 3.809778 3.339345 2.079551 1.016876 11 12 11 H 0.000000 12 N 2.079551 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.211712 -0.716747 2 6 0 0.000000 0.000000 -1.415458 3 6 0 0.000000 -1.211712 -0.716747 4 6 0 0.000000 -1.190243 0.666924 5 6 0 0.000000 1.190243 0.666924 6 1 0 0.000000 2.163433 -1.234696 7 1 0 0.000000 0.000000 -2.500701 8 1 0 0.000000 -2.163433 -1.234696 9 1 0 0.000000 -2.079419 1.285610 10 1 0 0.000000 0.000000 2.325953 11 1 0 0.000000 2.079419 1.285610 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831667 5.6655293 2.8618718 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781444 0.514060 -0.018861 -0.035865 0.544371 0.384663 2 C 0.514060 4.757778 0.514060 -0.034422 -0.034422 -0.026777 3 C -0.018861 0.514060 4.781444 0.544371 -0.035865 0.003884 4 C -0.035865 -0.034422 0.544371 4.712183 -0.053536 0.000292 5 C 0.544371 -0.034422 -0.035865 -0.053536 4.712183 -0.034452 6 H 0.384663 -0.026777 0.003884 0.000292 -0.034452 0.487327 7 H -0.034069 0.381148 -0.034069 0.004486 0.004486 -0.004567 8 H 0.003884 -0.026777 0.384663 -0.034452 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024917 0.382042 0.003086 0.000009 10 H 0.003909 -0.000051 0.003909 -0.027770 -0.027770 -0.000105 11 H -0.024917 0.003233 0.000146 0.003086 0.382042 -0.003077 12 N -0.013199 -0.042681 -0.013199 0.360817 0.360817 0.003384 7 8 9 10 11 12 1 C -0.034069 0.003884 0.000146 0.003909 -0.024917 -0.013199 2 C 0.381148 -0.026777 0.003233 -0.000051 0.003233 -0.042681 3 C -0.034069 0.384663 -0.024917 0.003909 0.000146 -0.013199 4 C 0.004486 -0.034452 0.382042 -0.027770 0.003086 0.360817 5 C 0.004486 0.000292 0.003086 -0.027770 0.382042 0.360817 6 H -0.004567 -0.000109 0.000009 -0.000105 -0.003077 0.003384 7 H 0.496743 -0.004567 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004567 0.487327 -0.003077 -0.000105 0.000009 0.003384 9 H -0.000107 -0.003077 0.473724 -0.004808 -0.000135 -0.040621 10 H 0.000013 -0.000105 -0.004808 0.358365 -0.004808 0.357177 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473724 -0.040621 12 N -0.000012 0.003384 -0.040621 0.357177 -0.040621 6.537353 Mulliken charges: 1 1 C -0.105564 2 C -0.008381 3 C -0.105564 4 C 0.178769 5 C 0.178769 6 H 0.189528 7 H 0.190622 8 H 0.189528 9 H 0.211425 10 H 0.342045 11 H 0.211425 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083963 2 C 0.182241 3 C 0.083963 4 C 0.390193 5 C 0.390193 12 N -0.130554 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8723 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4044 YY= -20.5270 ZZ= -16.7606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7037 ZZ= 7.4701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2121 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7580 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0052 YYYY= -204.4165 ZZZZ= -173.6014 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7600 XXZZ= -51.4860 YYZZ= -64.6868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885645794D+02 E-N=-9.985003934190D+02 KE= 2.461911087152D+02 Symmetry A1 KE= 1.602107777735D+02 Symmetry A2 KE= 2.340122451517D+00 Symmetry B1 KE= 5.025467342704D+00 Symmetry B2 KE= 7.861474114752D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AM741 2|09-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||pyridinium opimisaation||1,1|C,0.,1.21 17121046,-0.7259789279|C,0.,0.,-1.4246902881|C,0.,-1.2117121046,-0.725 9789279|C,0.,-1.1902425454,0.6576922279|C,0.,1.1902425454,0.6576922279 |H,0.,2.1634333828,-1.2439281808|H,0.,0.,-2.5099334406|H,0.,-2.1634333 828,-1.2439281808|H,0.,-2.0794186183,1.2763781123|H,0.,0.,2.3167204773 |H,0.,2.0794186183,1.2763781123|N,0.,0.,1.2998446685||Version=EM64W-G0 9RevD.01|State=1-A1|HF=-248.6680609|RMSD=4.472e-010|RMSF=1.749e-006|Di pole=0.,0.,0.73663|Quadrupole=-8.307421,2.7535739,5.5538471,0.,0.,0.|P G=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 19:51:26 2015.