Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2732. 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 13-Oct-2013 ****************************************** %chk=H:\3rdyearlab\mini project\pyridium\pyridinium optimisation(constrained)_al ix.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-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=101,11=2,16=1,25=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; 1/14=-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=101,11=2,16=1,25=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; 1/14=-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; ------------------------------------- pyridinium optimisation (constrained) ------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. -1.42749 C 0. -1.20817 -0.72979 C 0. -1.20825 0.66492 C 0. 1.20825 0.66492 C 0. 1.20817 -0.72979 H 0. 0. -2.5271 H 0. -2.16037 -1.27985 H 0. -2.16051 1.21492 H 0. 0. 2.46226 H 0. 2.16051 1.21492 H 0. 2.16037 -1.27985 N 0. 0. 1.36258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3952 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3952 estimate D2E/DX2 ! ! R8 R(4,5) 1.3947 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(4,12) 1.3952 estimate D2E/DX2 ! ! R11 R(5,11) 1.0997 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9888 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0056 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0056 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0088 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9807 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9995 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.9877 estimate D2E/DX2 ! ! A10 A(5,4,10) 120.0128 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.9995 estimate D2E/DX2 ! ! A12 A(10,4,12) 119.9877 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0088 estimate D2E/DX2 ! ! A14 A(1,5,11) 119.9807 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.0106 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.9947 estimate D2E/DX2 ! ! A17 A(3,12,9) 120.0027 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0027 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(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,12,4) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D19 D(12,4,5,1) 0.0 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 180.0 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,12,9) 180.0 estimate D2E/DX2 ! ! D23 D(10,4,12,3) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 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 0.000000 -1.427486 2 6 0 0.000000 -1.208172 -0.729791 3 6 0 0.000000 -1.208249 0.664921 4 6 0 0.000000 1.208249 0.664921 5 6 0 0.000000 1.208172 -0.729791 6 1 0 0.000000 0.000000 -2.527097 7 1 0 0.000000 -2.160369 -1.279847 8 1 0 0.000000 -2.160508 1.214921 9 1 0 0.000000 0.000000 2.462258 10 1 0 0.000000 2.160508 1.214921 11 1 0 0.000000 2.160369 -1.279847 12 7 0 0.000000 0.000000 1.362578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395155 0.000000 3 C 2.416202 1.394712 0.000000 4 C 2.416202 2.790038 2.416498 0.000000 5 C 1.395155 2.416344 2.790038 1.394712 0.000000 6 H 1.099610 2.165638 3.413040 3.413040 2.165638 7 H 2.165408 1.099655 2.165330 3.889693 3.413155 8 H 3.413226 2.165375 1.099680 3.413359 3.889718 9 H 3.889745 3.413042 2.165707 2.165707 3.413042 10 H 3.413226 3.889718 3.413359 1.099680 2.165375 11 H 2.165408 3.413155 3.889693 2.165330 1.099655 12 N 2.790065 2.416131 1.395203 1.395203 2.416131 6 7 8 9 10 6 H 0.000000 7 H 2.494559 0.000000 8 H 4.320936 2.494768 0.000000 9 H 4.989355 4.320943 2.494723 0.000000 10 H 4.320936 4.989373 4.321015 2.494723 0.000000 11 H 2.494559 4.320738 4.989373 4.320943 2.494768 12 N 3.889675 3.413152 2.165547 1.099680 2.165547 11 12 11 H 0.000000 12 N 3.413152 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 0.000000 -1.427486 2 6 0 0.000000 1.208172 -0.729791 3 6 0 0.000000 1.208249 0.664921 4 6 0 0.000000 -1.208249 0.664921 5 6 0 0.000000 -1.208172 -0.729791 6 1 0 0.000000 0.000000 -2.527097 7 1 0 0.000000 2.160369 -1.279847 8 1 0 0.000000 2.160508 1.214921 9 1 0 0.000000 0.000000 2.462258 10 1 0 0.000000 -2.160508 1.214921 11 1 0 0.000000 -2.160369 -1.279847 12 7 0 0.000000 0.000000 1.362578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6857538 5.4537209 2.7836604 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 212.7635460932 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-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) = -248.657086548 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -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 -- -14.64382 -10.46352 -10.46351 -10.41722 -10.40883 Alpha occ. eigenvalues -- -10.40881 -1.18593 -1.02068 -0.98090 -0.85711 Alpha occ. eigenvalues -- -0.84552 -0.77221 -0.70193 -0.69251 -0.66049 Alpha occ. eigenvalues -- -0.64273 -0.62496 -0.57131 -0.57055 -0.50634 Alpha occ. eigenvalues -- -0.47446 Alpha virt. eigenvalues -- -0.26310 -0.21935 -0.14689 -0.07580 -0.07432 Alpha virt. eigenvalues -- -0.05108 -0.04598 -0.01215 0.01195 0.04768 Alpha virt. eigenvalues -- 0.06924 0.09302 0.10285 0.23375 0.24953 Alpha virt. eigenvalues -- 0.30659 0.31417 0.33518 0.35291 0.38692 Alpha virt. eigenvalues -- 0.39402 0.39760 0.40155 0.41197 0.43889 Alpha virt. eigenvalues -- 0.45824 0.49214 0.56404 0.58602 0.60681 Alpha virt. eigenvalues -- 0.62071 0.63162 0.64224 0.70239 0.71107 Alpha virt. eigenvalues -- 0.76133 0.78550 0.86974 0.88955 0.94128 Alpha virt. eigenvalues -- 0.95901 1.02175 1.03519 1.06396 1.16721 Alpha virt. eigenvalues -- 1.17452 1.19801 1.20013 1.21932 1.26635 Alpha virt. eigenvalues -- 1.49403 1.51171 1.54311 1.65735 1.66670 Alpha virt. eigenvalues -- 1.70201 1.72648 1.75245 1.76082 1.76132 Alpha virt. eigenvalues -- 1.81170 1.84838 1.85653 2.05429 2.06686 Alpha virt. eigenvalues -- 2.09675 2.11024 2.13014 2.17423 2.18562 Alpha virt. eigenvalues -- 2.18902 2.22830 2.23513 2.24409 2.26358 Alpha virt. eigenvalues -- 2.26376 2.35324 2.36919 2.38616 2.42130 Alpha virt. eigenvalues -- 2.52874 2.57194 2.57288 2.76558 2.79893 Alpha virt. eigenvalues -- 2.85622 2.92762 3.00597 3.01077 3.10900 Alpha virt. eigenvalues -- 3.23392 3.26183 3.68938 3.86585 3.93867 Alpha virt. eigenvalues -- 3.95816 4.11432 4.20744 4.53097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.756495 0.515826 -0.034045 -0.034045 0.515826 0.377363 2 C 0.515826 4.782015 0.543340 -0.032347 -0.025554 -0.033222 3 C -0.034045 0.543340 4.726601 -0.051182 -0.032347 0.004334 4 C -0.034045 -0.032347 -0.051182 4.726601 0.543340 0.004334 5 C 0.515826 -0.025554 -0.032347 0.543340 4.782015 -0.033222 6 H 0.377363 -0.033222 0.004334 0.004334 -0.033222 0.498699 7 H -0.027480 0.381086 -0.033125 0.000192 0.004073 -0.004618 8 H 0.003353 -0.026204 0.378338 0.002353 0.000181 -0.000108 9 H -0.000013 0.002662 -0.023481 -0.023481 0.002662 0.000009 10 H 0.003353 0.000181 0.002353 0.378338 -0.026204 -0.000108 11 H -0.027480 0.004073 0.000192 -0.033125 0.381086 -0.004618 12 N -0.040582 -0.012866 0.341147 0.341147 -0.012866 -0.000020 7 8 9 10 11 12 1 C -0.027480 0.003353 -0.000013 0.003353 -0.027480 -0.040582 2 C 0.381086 -0.026204 0.002662 0.000181 0.004073 -0.012866 3 C -0.033125 0.378338 -0.023481 0.002353 0.000192 0.341147 4 C 0.000192 0.002353 -0.023481 0.378338 -0.033125 0.341147 5 C 0.004073 0.000181 0.002662 -0.026204 0.381086 -0.012866 6 H -0.004618 -0.000108 0.000009 -0.000108 -0.004618 -0.000020 7 H 0.489753 -0.003318 -0.000074 0.000007 -0.000116 0.003079 8 H -0.003318 0.470163 -0.003006 -0.000087 0.000007 -0.035961 9 H -0.000074 -0.003006 0.352657 -0.003006 -0.000074 0.332718 10 H 0.000007 -0.000087 -0.003006 0.470163 -0.003318 -0.035961 11 H -0.000116 0.000007 -0.000074 -0.003318 0.489753 0.003079 12 N 0.003079 -0.035961 0.332718 -0.035961 0.003079 6.629543 Mulliken charges: 1 1 C -0.008571 2 C -0.098991 3 C 0.177875 4 C 0.177875 5 C -0.098991 6 H 0.191179 7 H 0.190539 8 H 0.214289 9 H 0.362425 10 H 0.214289 11 H 0.190539 12 N -0.512456 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182608 2 C 0.091548 3 C 0.392163 4 C 0.392163 5 C 0.091548 12 N -0.150031 Electronic spatial extent (au): = 443.7117 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8997 Tot= 1.8997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7728 YY= -20.0942 ZZ= -15.9466 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8349 YY= 3.8437 ZZ= 7.9912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.6008 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4813 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5736 YYYY= -204.1481 ZZZZ= -169.6126 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.0877 XXZZ= -53.7642 YYZZ= -67.3025 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127635460932D+02 E-N=-9.918621596714D+02 KE= 2.457121083740D+02 Symmetry A1 KE= 1.599160091845D+02 Symmetry A2 KE= 2.332589810159D+00 Symmetry B1 KE= 5.009895969912D+00 Symmetry B2 KE= 7.845361340937D+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 0.000000000 -0.008703966 2 6 0.000000000 -0.006239437 0.003585090 3 6 0.000000000 0.013333504 0.009661439 4 6 0.000000000 -0.013333504 0.009661439 5 6 0.000000000 0.006239437 0.003585090 6 1 0.000000000 0.000000000 0.009495945 7 1 0.000000000 0.007528480 0.008200901 8 1 0.000000000 0.013826464 0.001789143 9 1 0.000000000 0.000000000 -0.055670690 10 1 0.000000000 -0.013826464 0.001789143 11 1 0.000000000 -0.007528480 0.008200901 12 7 0.000000000 0.000000000 0.008405565 ------------------------------------------------------------------- Cartesian Forces: Max 0.055670690 RMS 0.011326272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055670690 RMS 0.011839987 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 --- 0.01755 0.01837 0.01938 0.01976 0.02075 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33718 Eigenvalues --- 0.33718 0.33720 0.33720 0.33725 0.42092 Eigenvalues --- 0.42136 0.46429 0.46429 0.46456 0.46508 RFO step: Lambda=-2.02356749D-02 EMin= 1.75523581D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05322517 RMS(Int)= 0.00102694 Iteration 2 RMS(Cart)= 0.00120342 RMS(Int)= 0.00013311 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013311 ClnCor: largest displacement from symmetrization is 2.41D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63646 0.00068 0.00000 0.00527 0.00506 2.64152 R2 2.63646 0.00068 0.00000 0.00527 0.00506 2.64152 R3 2.07796 -0.00950 0.00000 -0.02656 -0.02656 2.05140 R4 2.63562 -0.01218 0.00000 -0.02510 -0.02510 2.61053 R5 2.07805 -0.01062 0.00000 -0.02971 -0.02971 2.04833 R6 2.07809 -0.01108 0.00000 -0.03100 -0.03100 2.04710 R7 2.63655 -0.03734 0.00000 -0.08092 -0.08071 2.55584 R8 2.63562 -0.01218 0.00000 -0.02510 -0.02510 2.61053 R9 2.07809 -0.01108 0.00000 -0.03100 -0.03100 2.04710 R10 2.63655 -0.03734 0.00000 -0.08092 -0.08071 2.55584 R11 2.07805 -0.01062 0.00000 -0.02971 -0.02971 2.04833 R12 2.07809 -0.05567 0.00000 -0.15576 -0.15576 1.92233 A1 2.09420 -0.00539 0.00000 -0.00665 -0.00707 2.08713 A2 2.09449 0.00270 0.00000 0.00333 0.00354 2.09803 A3 2.09449 0.00270 0.00000 0.00333 0.00354 2.09803 A4 2.09455 -0.00458 0.00000 -0.01117 -0.01138 2.08317 A5 2.09406 0.00576 0.00000 0.02481 0.02492 2.11897 A6 2.09458 -0.00118 0.00000 -0.01364 -0.01354 2.08104 A7 2.09462 0.00903 0.00000 0.05371 0.05360 2.14822 A8 2.09439 -0.00046 0.00000 -0.00982 -0.00960 2.08478 A9 2.09418 -0.00856 0.00000 -0.04389 -0.04400 2.05019 A10 2.09462 0.00903 0.00000 0.05371 0.05360 2.14822 A11 2.09439 -0.00046 0.00000 -0.00982 -0.00960 2.08478 A12 2.09418 -0.00856 0.00000 -0.04389 -0.04400 2.05019 A13 2.09455 -0.00458 0.00000 -0.01117 -0.01138 2.08317 A14 2.09406 0.00576 0.00000 0.02481 0.02492 2.11897 A15 2.09458 -0.00118 0.00000 -0.01364 -0.01354 2.08104 A16 2.09430 0.01547 0.00000 0.04862 0.04903 2.14333 A17 2.09444 -0.00774 0.00000 -0.02431 -0.02452 2.06993 A18 2.09444 -0.00774 0.00000 -0.02431 -0.02452 2.06993 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.055671 0.000450 NO RMS Force 0.011840 0.000300 NO Maximum Displacement 0.263283 0.001800 NO RMS Displacement 0.053354 0.001200 NO Predicted change in Energy=-1.071669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.426295 2 6 0 0.000000 -1.208011 -0.722984 3 6 0 0.000000 -1.187488 0.658295 4 6 0 0.000000 1.187488 0.658295 5 6 0 0.000000 1.208011 -0.722984 6 1 0 0.000000 0.000000 -2.511849 7 1 0 0.000000 -2.161638 -1.238254 8 1 0 0.000000 -2.086253 1.263038 9 1 0 0.000000 0.000000 2.322935 10 1 0 0.000000 2.086253 1.263038 11 1 0 0.000000 2.161638 -1.238254 12 7 0 0.000000 0.000000 1.305680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397833 0.000000 3 C 2.399092 1.381431 0.000000 4 C 2.399092 2.765203 2.374977 0.000000 5 C 1.397833 2.416023 2.765203 1.381431 0.000000 6 H 1.085554 2.158548 3.385253 3.385253 2.158548 7 H 2.169801 1.083931 2.132103 3.848836 3.408818 8 H 3.403669 2.171541 1.083278 3.329128 3.846616 9 H 3.749230 3.276723 2.044787 2.044787 3.276723 10 H 3.403669 3.846616 3.329128 1.083278 2.171541 11 H 2.169801 3.408818 3.848836 2.132103 1.083931 12 N 2.731975 2.361095 1.352493 1.352493 2.361095 6 7 8 9 10 6 H 0.000000 7 H 2.508928 0.000000 8 H 4.313029 2.502427 0.000000 9 H 4.834784 4.165903 2.340050 0.000000 10 H 4.313029 4.929608 4.172505 2.340050 0.000000 11 H 2.508928 4.323275 4.929608 4.165903 2.502427 12 N 3.817529 3.338305 2.086688 1.017255 2.086688 11 12 11 H 0.000000 12 N 3.338305 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 0.000000 -1.418536 2 6 0 0.000000 1.208011 -0.715225 3 6 0 0.000000 1.187488 0.666054 4 6 0 0.000000 -1.187488 0.666054 5 6 0 0.000000 -1.208011 -0.715225 6 1 0 0.000000 0.000000 -2.504090 7 1 0 0.000000 2.161638 -1.230495 8 1 0 0.000000 2.086253 1.270797 9 1 0 0.000000 0.000000 2.330694 10 1 0 0.000000 -2.086253 1.270797 11 1 0 0.000000 -2.161638 -1.230495 12 7 0 0.000000 0.000000 1.313439 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8051119 5.6574859 2.8651741 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 216.1017618141 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: "H:\3rdyearlab\mini project\pyridium\pyridinium optimisation(constrained)_alix.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-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) = -248.667993038 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -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 0.000000000 0.000584511 2 6 0.000000000 -0.001252307 -0.002774022 3 6 0.000000000 -0.001287935 0.001511297 4 6 0.000000000 0.001287935 0.001511297 5 6 0.000000000 0.001252307 -0.002774022 6 1 0.000000000 0.000000000 0.000304891 7 1 0.000000000 0.000174950 0.000077058 8 1 0.000000000 0.000895713 0.001335562 9 1 0.000000000 0.000000000 -0.000349338 10 1 0.000000000 -0.000895713 0.001335562 11 1 0.000000000 -0.000174950 0.000077058 12 7 0.000000000 0.000000000 -0.000839855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774022 RMS 0.000956261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246721 RMS 0.000766423 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= -1.09D-02 DEPred=-1.07D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2463D-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 --- 0.01755 0.01830 0.01951 0.01989 0.02073 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.15733 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.21796 0.22000 0.22035 0.33714 0.33718 Eigenvalues --- 0.33718 0.33720 0.33723 0.34714 0.41827 Eigenvalues --- 0.42118 0.46305 0.46428 0.46456 0.48224 RFO step: Lambda=-1.21142066D-04 EMin= 1.75523581D-02 Quartic linear search produced a step of 0.02058. Iteration 1 RMS(Cart)= 0.00527670 RMS(Int)= 0.00003026 Iteration 2 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 ClnCor: largest displacement from symmetrization is 7.96D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64152 0.00102 0.00010 0.00226 0.00236 2.64388 R2 2.64152 0.00102 0.00010 0.00226 0.00236 2.64388 R3 2.05140 -0.00030 -0.00055 -0.00037 -0.00092 2.05048 R4 2.61053 0.00225 -0.00052 0.00541 0.00490 2.61542 R5 2.04833 -0.00019 -0.00061 0.00004 -0.00057 2.04776 R6 2.04710 0.00000 -0.00064 0.00065 0.00001 2.04711 R7 2.55584 -0.00025 -0.00166 0.00088 -0.00078 2.55506 R8 2.61053 0.00225 -0.00052 0.00541 0.00490 2.61542 R9 2.04710 0.00000 -0.00064 0.00065 0.00001 2.04711 R10 2.55584 -0.00025 -0.00166 0.00088 -0.00078 2.55506 R11 2.04833 -0.00019 -0.00061 0.00004 -0.00057 2.04776 R12 1.92233 -0.00035 -0.00321 0.00216 -0.00105 1.92129 A1 2.08713 0.00109 -0.00015 0.00577 0.00562 2.09274 A2 2.09803 -0.00055 0.00007 -0.00289 -0.00281 2.09522 A3 2.09803 -0.00055 0.00007 -0.00289 -0.00281 2.09522 A4 2.08317 -0.00087 -0.00023 -0.00348 -0.00372 2.07945 A5 2.11897 0.00042 0.00051 0.00114 0.00165 2.12063 A6 2.08104 0.00045 -0.00028 0.00234 0.00206 2.08310 A7 2.14822 0.00187 0.00110 0.01031 0.01141 2.15963 A8 2.08478 -0.00046 -0.00020 -0.00218 -0.00237 2.08241 A9 2.05019 -0.00142 -0.00091 -0.00813 -0.00904 2.04114 A10 2.14822 0.00187 0.00110 0.01031 0.01141 2.15963 A11 2.08478 -0.00046 -0.00020 -0.00218 -0.00237 2.08241 A12 2.05019 -0.00142 -0.00091 -0.00813 -0.00904 2.04114 A13 2.08317 -0.00087 -0.00023 -0.00348 -0.00372 2.07945 A14 2.11897 0.00042 0.00051 0.00114 0.00165 2.12063 A15 2.08104 0.00045 -0.00028 0.00234 0.00206 2.08310 A16 2.14333 0.00156 0.00101 0.00554 0.00656 2.14989 A17 2.06993 -0.00078 -0.00050 -0.00277 -0.00328 2.06665 A18 2.06993 -0.00078 -0.00050 -0.00277 -0.00328 2.06665 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.002247 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.020528 0.001800 NO RMS Displacement 0.005275 0.001200 NO Predicted change in Energy=-6.812031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.426263 2 6 0 0.000000 -1.211063 -0.725723 3 6 0 0.000000 -1.189242 0.658128 4 6 0 0.000000 1.189242 0.658128 5 6 0 0.000000 1.211063 -0.725723 6 1 0 0.000000 0.000000 -2.511330 7 1 0 0.000000 -2.163826 -1.241948 8 1 0 0.000000 -2.080491 1.273901 9 1 0 0.000000 0.000000 2.318120 10 1 0 0.000000 2.080491 1.273901 11 1 0 0.000000 2.163826 -1.241948 12 7 0 0.000000 0.000000 1.301419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399082 0.000000 3 C 2.399788 1.384022 0.000000 4 C 2.399788 2.770650 2.378483 0.000000 5 C 1.399082 2.422125 2.770650 1.384022 0.000000 6 H 1.085067 2.157560 3.385226 3.385226 2.157560 7 H 2.171662 1.083627 2.135440 3.854005 3.414142 8 H 3.408713 2.180458 1.083283 3.327211 3.851340 9 H 3.744383 3.275920 2.042026 2.042026 3.275920 10 H 3.408713 3.851340 3.327211 1.083283 2.180458 11 H 2.171662 3.414142 3.854005 2.135440 1.083627 12 N 2.727682 2.361350 1.352080 1.352080 2.361350 6 7 8 9 10 6 H 0.000000 7 H 2.508680 0.000000 8 H 4.319307 2.517228 0.000000 9 H 4.829449 4.166081 2.327840 0.000000 10 H 4.319307 4.933936 4.160983 2.327840 0.000000 11 H 2.508680 4.327653 4.933936 4.166081 2.517228 12 N 3.812749 3.339290 2.080673 1.016701 2.080673 11 12 11 H 0.000000 12 N 3.339290 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 0.000000 -1.417238 2 6 0 0.000000 1.211063 -0.716697 3 6 0 0.000000 1.189242 0.667153 4 6 0 0.000000 -1.189242 0.667153 5 6 0 0.000000 -1.211063 -0.716697 6 1 0 0.000000 0.000000 -2.502304 7 1 0 0.000000 2.163826 -1.232923 8 1 0 0.000000 2.080491 1.282926 9 1 0 0.000000 0.000000 2.327145 10 1 0 0.000000 -2.080491 1.282926 11 1 0 0.000000 -2.163826 -1.232923 12 7 0 0.000000 0.000000 1.310444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7886314 5.6587277 2.8614712 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 215.9779039292 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: "H:\3rdyearlab\mini project\pyridium\pyridinium optimisation(constrained)_alix.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-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) = -248.668069397 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 0.000000000 0.000000000 0.000909353 2 6 0.000000000 0.000119041 -0.000160982 3 6 0.000000000 -0.000633841 -0.000345382 4 6 0.000000000 0.000633841 -0.000345382 5 6 0.000000000 -0.000119041 -0.000160982 6 1 0.000000000 0.000000000 -0.000088123 7 1 0.000000000 0.000082346 -0.000049632 8 1 0.000000000 0.000190587 0.000239033 9 1 0.000000000 0.000000000 0.000143988 10 1 0.000000000 -0.000190587 0.000239033 11 1 0.000000000 -0.000082346 -0.000049632 12 7 0.000000000 0.000000000 -0.000331291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909353 RMS 0.000252369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494680 RMS 0.000168535 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= -7.64D-05 DEPred=-6.81D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6575D-02 Trust test= 1.12D+00 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01755 0.01829 0.01954 0.01992 0.02072 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.13181 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16166 Eigenvalues --- 0.20237 0.22000 0.22037 0.33703 0.33718 Eigenvalues --- 0.33719 0.33720 0.33761 0.35063 0.42145 Eigenvalues --- 0.43673 0.46428 0.46455 0.46828 0.50587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.59767866D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17748 -0.17748 Iteration 1 RMS(Cart)= 0.00140149 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.40D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64388 -0.00025 0.00042 -0.00100 -0.00059 2.64330 R2 2.64388 -0.00025 0.00042 -0.00100 -0.00059 2.64330 R3 2.05048 0.00009 -0.00016 0.00042 0.00026 2.05074 R4 2.61542 -0.00020 0.00087 -0.00119 -0.00032 2.61510 R5 2.04776 -0.00005 -0.00010 -0.00010 -0.00020 2.04756 R6 2.04711 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R7 2.55506 0.00021 -0.00014 0.00066 0.00052 2.55558 R8 2.61542 -0.00020 0.00087 -0.00119 -0.00032 2.61510 R9 2.04711 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R10 2.55506 0.00021 -0.00014 0.00066 0.00052 2.55558 R11 2.04776 -0.00005 -0.00010 -0.00010 -0.00020 2.04756 R12 1.92129 0.00014 -0.00019 0.00060 0.00041 1.92170 A1 2.09274 0.00049 0.00100 0.00161 0.00261 2.09535 A2 2.09522 -0.00025 -0.00050 -0.00081 -0.00130 2.09392 A3 2.09522 -0.00025 -0.00050 -0.00081 -0.00130 2.09392 A4 2.07945 -0.00015 -0.00066 -0.00041 -0.00107 2.07838 A5 2.12063 -0.00001 0.00029 -0.00040 -0.00010 2.12052 A6 2.08310 0.00016 0.00037 0.00081 0.00118 2.08428 A7 2.15963 0.00044 0.00203 0.00134 0.00337 2.16300 A8 2.08241 -0.00026 -0.00042 -0.00093 -0.00135 2.08106 A9 2.04114 -0.00018 -0.00160 -0.00041 -0.00202 2.03913 A10 2.15963 0.00044 0.00203 0.00134 0.00337 2.16300 A11 2.08241 -0.00026 -0.00042 -0.00093 -0.00135 2.08106 A12 2.04114 -0.00018 -0.00160 -0.00041 -0.00202 2.03913 A13 2.07945 -0.00015 -0.00066 -0.00041 -0.00107 2.07838 A14 2.12063 -0.00001 0.00029 -0.00040 -0.00010 2.12052 A15 2.08310 0.00016 0.00037 0.00081 0.00118 2.08428 A16 2.14989 0.00032 0.00116 0.00108 0.00225 2.15214 A17 2.06665 -0.00016 -0.00058 -0.00054 -0.00112 2.06552 A18 2.06665 -0.00016 -0.00058 -0.00054 -0.00112 2.06552 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.004433 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy=-4.435372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.424788 2 6 0 0.000000 -1.211706 -0.725982 3 6 0 0.000000 -1.190206 0.657704 4 6 0 0.000000 1.190206 0.657704 5 6 0 0.000000 1.211706 -0.725982 6 1 0 0.000000 0.000000 -2.509993 7 1 0 0.000000 -2.163648 -1.243498 8 1 0 0.000000 -2.079483 1.276246 9 1 0 0.000000 0.000000 2.316710 10 1 0 0.000000 2.079483 1.276246 11 1 0 0.000000 2.163648 -1.243498 12 7 0 0.000000 0.000000 1.299791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398772 0.000000 3 C 2.398617 1.383853 0.000000 4 C 2.398617 2.771962 2.380413 0.000000 5 C 1.398772 2.423413 2.771962 1.383853 0.000000 6 H 1.085205 2.156601 3.383917 3.383917 2.156601 7 H 2.171229 1.083520 2.135920 3.855244 3.414797 8 H 3.408788 2.182191 1.083240 3.327682 3.852382 9 H 3.741498 3.275088 2.041786 2.041786 3.275088 10 H 3.408788 3.852382 3.327682 1.083240 2.182191 11 H 2.171229 3.414797 3.855244 2.135920 1.083520 12 N 2.724579 2.360506 1.352356 1.352356 2.360506 6 7 8 9 10 6 H 0.000000 7 H 2.507066 0.000000 8 H 4.319706 2.521149 0.000000 9 H 4.826702 4.166107 2.325256 0.000000 10 H 4.319706 4.934903 4.158967 2.325256 0.000000 11 H 2.507066 4.327295 4.934903 4.166107 2.521149 12 N 3.809783 3.339115 2.079617 1.016919 2.079617 11 12 11 H 0.000000 12 N 3.339115 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 0.000000 -1.415548 2 6 0 0.000000 1.211706 -0.716742 3 6 0 0.000000 1.190206 0.666944 4 6 0 0.000000 -1.190206 0.666944 5 6 0 0.000000 -1.211706 -0.716742 6 1 0 0.000000 0.000000 -2.500753 7 1 0 0.000000 2.163648 -1.234258 8 1 0 0.000000 2.079483 1.285486 9 1 0 0.000000 0.000000 2.325949 10 1 0 0.000000 -2.079483 1.285486 11 1 0 0.000000 -2.163648 -1.234258 12 7 0 0.000000 0.000000 1.309030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831662 5.6655771 2.8618839 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 215.9892191491 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: "H:\3rdyearlab\mini project\pyridium\pyridinium optimisation(constrained)_alix.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-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) = -248.668073957 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 0.000000000 0.000000000 0.000024502 2 6 0.000000000 0.000021869 0.000056903 3 6 0.000000000 -0.000019623 -0.000076143 4 6 0.000000000 0.000019623 -0.000076143 5 6 0.000000000 -0.000021869 0.000056903 6 1 0.000000000 0.000000000 -0.000026861 7 1 0.000000000 0.000013479 -0.000054393 8 1 0.000000000 0.000010807 0.000018352 9 1 0.000000000 0.000000000 -0.000041525 10 1 0.000000000 -0.000010807 0.000018352 11 1 0.000000000 -0.000013479 -0.000054393 12 7 0.000000000 0.000000000 0.000154447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154447 RMS 0.000038689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061486 RMS 0.000022743 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= -4.56D-06 DEPred=-4.44D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 8.4853D-01 2.3066D-02 Trust test= 1.03D+00 RLast= 7.69D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01755 0.01829 0.01955 0.01993 0.02072 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.12068 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16437 Eigenvalues --- 0.21215 0.22000 0.22129 0.33714 0.33718 Eigenvalues --- 0.33720 0.33751 0.33794 0.34765 0.42155 Eigenvalues --- 0.42449 0.46428 0.46455 0.46556 0.51702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.97131033D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03547 -0.03816 0.00269 Iteration 1 RMS(Cart)= 0.00017286 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.36D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64330 -0.00004 -0.00003 -0.00007 -0.00010 2.64320 R2 2.64330 -0.00004 -0.00003 -0.00007 -0.00010 2.64320 R3 2.05074 0.00003 0.00001 0.00007 0.00008 2.05082 R4 2.61510 0.00000 -0.00002 0.00003 0.00000 2.61511 R5 2.04756 0.00001 -0.00001 0.00004 0.00004 2.04759 R6 2.04703 0.00000 0.00000 0.00001 0.00000 2.04703 R7 2.55558 0.00004 0.00002 0.00009 0.00011 2.55569 R8 2.61510 0.00000 -0.00002 0.00003 0.00000 2.61511 R9 2.04703 0.00000 0.00000 0.00001 0.00000 2.04703 R10 2.55558 0.00004 0.00002 0.00009 0.00011 2.55569 R11 2.04756 0.00001 -0.00001 0.00004 0.00004 2.04759 R12 1.92170 -0.00004 0.00002 -0.00015 -0.00013 1.92157 A1 2.09535 0.00001 0.00008 -0.00004 0.00004 2.09539 A2 2.09392 0.00000 -0.00004 0.00002 -0.00002 2.09390 A3 2.09392 0.00000 -0.00004 0.00002 -0.00002 2.09390 A4 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A5 2.12052 -0.00006 -0.00001 -0.00036 -0.00037 2.12015 A6 2.08428 0.00005 0.00004 0.00032 0.00036 2.08464 A7 2.16300 0.00002 0.00009 0.00010 0.00018 2.16318 A8 2.08106 0.00001 -0.00004 0.00008 0.00003 2.08109 A9 2.03913 -0.00003 -0.00005 -0.00017 -0.00022 2.03891 A10 2.16300 0.00002 0.00009 0.00010 0.00018 2.16318 A11 2.08106 0.00001 -0.00004 0.00008 0.00003 2.08109 A12 2.03913 -0.00003 -0.00005 -0.00017 -0.00022 2.03891 A13 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A14 2.12052 -0.00006 -0.00001 -0.00036 -0.00037 2.12015 A15 2.08428 0.00005 0.00004 0.00032 0.00036 2.08464 A16 2.15214 -0.00005 0.00006 -0.00019 -0.00013 2.15201 A17 2.06552 0.00002 -0.00003 0.00010 0.00007 2.06559 A18 2.06552 0.00002 -0.00003 0.00010 0.00007 2.06559 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-6.751843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3839 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3524 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3839 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3524 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0835 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0548 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9726 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9726 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0824 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.497 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 119.4206 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.9306 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.236 -DE/DX = 0.0 ! ! A9 A(8,3,12) 116.8335 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.9306 -DE/DX = 0.0 ! ! A11 A(5,4,12) 119.236 -DE/DX = 0.0 ! ! A12 A(10,4,12) 116.8335 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0824 -DE/DX = 0.0 ! ! A14 A(1,5,11) 121.497 -DE/DX = -0.0001 ! ! A15 A(4,5,11) 119.4206 -DE/DX = 0.0 ! ! A16 A(3,12,4) 123.3085 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.3458 -DE/DX = 0.0 ! ! A18 A(4,12,9) 118.3458 -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(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 180.0 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 180.0 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 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 0.000000 -1.424788 2 6 0 0.000000 -1.211706 -0.725982 3 6 0 0.000000 -1.190206 0.657704 4 6 0 0.000000 1.190206 0.657704 5 6 0 0.000000 1.211706 -0.725982 6 1 0 0.000000 0.000000 -2.509993 7 1 0 0.000000 -2.163648 -1.243498 8 1 0 0.000000 -2.079483 1.276246 9 1 0 0.000000 0.000000 2.316710 10 1 0 0.000000 2.079483 1.276246 11 1 0 0.000000 2.163648 -1.243498 12 7 0 0.000000 0.000000 1.299791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398772 0.000000 3 C 2.398617 1.383853 0.000000 4 C 2.398617 2.771962 2.380413 0.000000 5 C 1.398772 2.423413 2.771962 1.383853 0.000000 6 H 1.085205 2.156601 3.383917 3.383917 2.156601 7 H 2.171229 1.083520 2.135920 3.855244 3.414797 8 H 3.408788 2.182191 1.083240 3.327682 3.852382 9 H 3.741498 3.275088 2.041786 2.041786 3.275088 10 H 3.408788 3.852382 3.327682 1.083240 2.182191 11 H 2.171229 3.414797 3.855244 2.135920 1.083520 12 N 2.724579 2.360506 1.352356 1.352356 2.360506 6 7 8 9 10 6 H 0.000000 7 H 2.507066 0.000000 8 H 4.319706 2.521149 0.000000 9 H 4.826702 4.166107 2.325256 0.000000 10 H 4.319706 4.934903 4.158967 2.325256 0.000000 11 H 2.507066 4.327295 4.934903 4.166107 2.521149 12 N 3.809783 3.339115 2.079617 1.016919 2.079617 11 12 11 H 0.000000 12 N 3.339115 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 0.000000 -1.415548 2 6 0 0.000000 1.211706 -0.716742 3 6 0 0.000000 1.190206 0.666944 4 6 0 0.000000 -1.190206 0.666944 5 6 0 0.000000 -1.211706 -0.716742 6 1 0 0.000000 0.000000 -2.500753 7 1 0 0.000000 2.163648 -1.234258 8 1 0 0.000000 2.079483 1.285486 9 1 0 0.000000 0.000000 2.325949 10 1 0 0.000000 -2.079483 1.285486 11 1 0 0.000000 -2.163648 -1.234258 12 7 0 0.000000 0.000000 1.309030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831662 5.6655771 2.8618839 ********************************************************************** 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 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16482 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03179 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757837 0.514062 -0.034410 -0.034410 0.514062 0.381154 2 C 0.514062 4.781385 0.544349 -0.035856 -0.018871 -0.034063 3 C -0.034410 0.544349 4.712270 -0.053547 -0.035856 0.004484 4 C -0.034410 -0.035856 -0.053547 4.712270 0.544349 0.004484 5 C 0.514062 -0.018871 -0.035856 0.544349 4.781385 -0.034063 6 H 0.381154 -0.034063 0.004484 0.004484 -0.034063 0.496697 7 H -0.026767 0.384673 -0.034469 0.000292 0.003882 -0.004562 8 H 0.003233 -0.024923 0.382043 0.003085 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027776 -0.027776 0.003910 0.000013 10 H 0.003233 0.000146 0.003085 0.382043 -0.024923 -0.000107 11 H -0.026767 0.003882 0.000292 -0.034469 0.384673 -0.004562 12 N -0.042671 -0.013240 0.360882 0.360882 -0.013240 -0.000012 7 8 9 10 11 12 1 C -0.026767 0.003233 -0.000052 0.003233 -0.026767 -0.042671 2 C 0.384673 -0.024923 0.003910 0.000146 0.003882 -0.013240 3 C -0.034469 0.382043 -0.027776 0.003085 0.000292 0.360882 4 C 0.000292 0.003085 -0.027776 0.382043 -0.034469 0.360882 5 C 0.003882 0.000146 0.003910 -0.024923 0.384673 -0.013240 6 H -0.004562 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487336 -0.003081 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003081 0.473717 -0.004808 -0.000135 0.000009 -0.040610 9 H -0.000105 -0.004808 0.358385 -0.004808 -0.000105 0.357162 10 H 0.000009 -0.000135 -0.004808 0.473717 -0.003081 -0.040610 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487336 0.003386 12 N 0.003386 -0.040610 0.357162 -0.040610 0.003386 6.537151 Mulliken charges: 1 1 C -0.008507 2 C -0.105454 3 C 0.178652 4 C 0.178652 5 C -0.105454 6 H 0.190643 7 H 0.189515 8 H 0.211429 9 H 0.342049 10 H 0.211429 11 H 0.189515 12 N -0.472468 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182136 2 C 0.084060 3 C 0.390081 4 C 0.390081 5 C 0.084060 12 N -0.130419 Electronic spatial extent (au): = 433.1655 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4045 YY= -20.5248 ZZ= -16.7625 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1739 YY= 3.7058 ZZ= 7.4681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2129 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7584 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8394 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0055 YYYY= -204.3912 ZZZZ= -173.6006 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7605 XXZZ= -51.4852 YYZZ= -64.6983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159892191491D+02 E-N=-9.985016597775D+02 KE= 2.461911294511D+02 Symmetry A1 KE= 1.602107798009D+02 Symmetry A2 KE= 2.340145884088D+00 Symmetry B1 KE= 5.025402088668D+00 Symmetry B2 KE= 7.861480167738D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AAC21 1|13-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||pyridinium optimisation (constrained)||1,1|C,0.,0.,-1.4247880194|C,0.,-1.21170632 52,-0.7259818999|C,0.,-1.1902063312,0.6577041167|C,0.,1.1902063312,0.6 577041167|C,0.,1.2117063252,-0.7259818999|H,0.,0.,-2.5099928108|H,0.,- 2.1636476779,-1.2434975363|H,0.,-2.0794834431,1.2762464577|H,0.,0.,2.3 167096674|H,0.,2.0794834431,1.2762464577|H,0.,2.1636476779,-1.24349753 63|N,0.,0.,1.2997906462||Version=EM64W-G09RevD.01|State=1-A1|HF=-248.6 68074|RMSD=6.580e-009|RMSF=3.869e-005|Dipole=0.,0.,0.7367854|Quadrupol e=-8.3075131,2.7551553,5.5523578,0.,0.,0.|PG=C02V [C2(H1C1N1H1),SGV(C4 H4)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:09:24 2013.