Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3472. 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 20-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\Pyridine\KN_pyridine_631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 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=2,38=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=2,38=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; ----------------------------- Pyridine Optimisation (6-31G) ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.19273 0.66611 C 0. 1.21179 -0.71816 C 0. 0. -1.41998 C 0. -1.21179 -0.71816 C 0. -1.19273 0.66611 H 0. 0. 2.34314 H 0. 2.09021 1.26838 H 0. 2.16086 -1.2361 H 0. 0. -2.50273 H 0. -2.16086 -1.2361 H 0. -2.09021 1.26838 N 0. 0. 1.31992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 estimate D2E/DX2 ! ! R2 R(1,7) 1.0808 estimate D2E/DX2 ! ! R3 R(1,12) 1.3602 estimate D2E/DX2 ! ! R4 R(2,3) 1.4004 estimate D2E/DX2 ! ! R5 R(2,8) 1.0812 estimate D2E/DX2 ! ! R6 R(3,4) 1.4004 estimate D2E/DX2 ! ! R7 R(3,9) 1.0828 estimate D2E/DX2 ! ! R8 R(4,5) 1.3844 estimate D2E/DX2 ! ! R9 R(4,10) 1.0812 estimate D2E/DX2 ! ! R10 R(5,11) 1.0808 estimate D2E/DX2 ! ! R11 R(5,12) 1.3602 estimate D2E/DX2 ! ! R12 R(6,12) 1.0232 estimate D2E/DX2 ! ! A1 A(2,1,7) 123.0756 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.519 estimate D2E/DX2 ! ! A3 A(7,1,12) 117.4054 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.2888 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.4119 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.2993 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8445 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0778 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0778 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2888 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.2993 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.4119 estimate D2E/DX2 ! ! A13 A(4,5,11) 123.0756 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.519 estimate D2E/DX2 ! ! A15 A(11,5,12) 117.4054 estimate D2E/DX2 ! ! A16 A(1,12,5) 122.5399 estimate D2E/DX2 ! ! A17 A(1,12,6) 118.7301 estimate D2E/DX2 ! ! A18 A(5,12,6) 118.7301 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,6) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,12,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D20 D(10,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,6) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,12,6) 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 1.192731 0.666108 2 6 0 0.000000 1.211794 -0.718156 3 6 0 0.000000 0.000000 -1.419980 4 6 0 0.000000 -1.211794 -0.718156 5 6 0 0.000000 -1.192731 0.666108 6 1 0 0.000000 0.000000 2.343144 7 1 0 0.000000 2.090206 1.268381 8 1 0 0.000000 2.160859 -1.236096 9 1 0 0.000000 0.000000 -2.502732 10 1 0 0.000000 -2.160859 -1.236096 11 1 0 0.000000 -2.090206 1.268381 12 7 0 0.000000 0.000000 1.319923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384395 0.000000 3 C 2.402992 1.400358 0.000000 4 C 2.774514 2.423588 1.400358 0.000000 5 C 2.385463 2.774514 2.402992 1.384395 0.000000 6 H 2.057925 3.292416 3.763124 3.292416 2.057925 7 H 1.080830 2.172081 3.405326 3.853509 3.337725 8 H 2.134397 1.081197 2.168669 3.412192 3.855509 9 H 3.385876 2.157118 1.082752 2.157118 3.385876 10 H 3.855509 3.412192 2.168669 1.081197 2.134397 11 H 3.337725 3.853509 3.405326 2.172081 1.080830 12 N 1.360177 2.371120 2.739903 2.371120 1.360177 6 7 8 9 10 6 H 0.000000 7 H 2.350336 0.000000 8 H 4.180941 2.505473 0.000000 9 H 4.845876 4.311642 2.504732 0.000000 10 H 4.180941 4.933960 4.321719 2.504732 0.000000 11 H 2.350336 4.180412 4.933960 4.311642 2.505473 12 N 1.023221 2.090841 3.347020 3.822655 3.347020 11 12 11 H 0.000000 12 N 2.090841 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 1.192731 0.666108 2 6 0 0.000000 1.211794 -0.718156 3 6 0 0.000000 0.000000 -1.419980 4 6 0 0.000000 -1.211794 -0.718156 5 6 0 0.000000 -1.192731 0.666108 6 1 0 0.000000 0.000000 2.343144 7 1 0 0.000000 2.090206 1.268381 8 1 0 0.000000 2.160859 -1.236096 9 1 0 0.000000 0.000000 -2.502732 10 1 0 0.000000 -2.160859 -1.236096 11 1 0 0.000000 -2.090206 1.268381 12 7 0 0.000000 0.000000 1.319923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7689511 5.6286201 2.8489609 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 215.5234456650 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= 9.26D-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) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (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 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) = -248.667805572 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0102 ********************************************************************** 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) (A1) (B1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (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 -- -14.63771 -10.45857 -10.45856 -10.41836 -10.40806 Alpha occ. eigenvalues -- -10.40805 -1.20946 -1.02552 -0.99143 -0.86412 Alpha occ. eigenvalues -- -0.85765 -0.78879 -0.70558 -0.70026 -0.66604 Alpha occ. eigenvalues -- -0.65030 -0.63790 -0.57689 -0.57510 -0.50800 Alpha occ. eigenvalues -- -0.47842 Alpha virt. eigenvalues -- -0.25991 -0.22001 -0.12833 -0.07428 -0.06055 Alpha virt. eigenvalues -- -0.04230 -0.03705 -0.00486 0.01301 0.05955 Alpha virt. eigenvalues -- 0.07892 0.09828 0.10444 0.22835 0.25334 Alpha virt. eigenvalues -- 0.31113 0.31820 0.34350 0.35894 0.38425 Alpha virt. eigenvalues -- 0.38790 0.39848 0.40210 0.41013 0.43190 Alpha virt. eigenvalues -- 0.45739 0.49021 0.58977 0.60186 0.61340 Alpha virt. eigenvalues -- 0.62508 0.63375 0.64977 0.70292 0.72036 Alpha virt. eigenvalues -- 0.76196 0.78712 0.86566 0.89952 0.94720 Alpha virt. eigenvalues -- 0.95658 1.01921 1.05172 1.05457 1.16955 Alpha virt. eigenvalues -- 1.17295 1.19583 1.19600 1.22996 1.27583 Alpha virt. eigenvalues -- 1.49589 1.52279 1.55065 1.68152 1.68314 Alpha virt. eigenvalues -- 1.74160 1.75680 1.75953 1.76358 1.77318 Alpha virt. eigenvalues -- 1.81412 1.87032 1.90146 2.07059 2.07518 Alpha virt. eigenvalues -- 2.13566 2.15923 2.16088 2.19788 2.19916 Alpha virt. eigenvalues -- 2.20872 2.22780 2.22995 2.26400 2.26564 Alpha virt. eigenvalues -- 2.28052 2.36392 2.39515 2.39685 2.44572 Alpha virt. eigenvalues -- 2.57383 2.60493 2.61374 2.83631 2.84836 Alpha virt. eigenvalues -- 2.90162 3.02281 3.03933 3.04761 3.16894 Alpha virt. eigenvalues -- 3.28399 3.32051 3.75054 3.86568 3.94557 Alpha virt. eigenvalues -- 3.97901 4.13326 4.21979 4.57046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712509 0.544624 -0.033808 -0.035291 -0.052954 -0.027059 2 C 0.544624 4.780265 0.513056 -0.019776 -0.035291 0.003702 3 C -0.033808 0.513056 4.758316 0.513056 -0.033808 -0.000050 4 C -0.035291 -0.019776 0.513056 4.780265 0.544624 0.003702 5 C -0.052954 -0.035291 -0.033808 0.544624 4.712509 -0.027059 6 H -0.027059 0.003702 -0.000050 0.003702 -0.027059 0.356614 7 H 0.382302 -0.025490 0.003309 0.000154 0.002977 -0.004441 8 H -0.034521 0.385106 -0.027132 0.003930 0.000274 -0.000100 9 H 0.004468 -0.034010 0.381188 -0.034010 0.004468 0.000013 10 H 0.000274 0.003930 -0.027132 0.385106 -0.034521 -0.000100 11 H 0.002977 0.000154 0.003309 -0.025490 0.382302 -0.004441 12 N 0.356900 -0.012819 -0.042438 -0.012819 0.356900 0.354994 7 8 9 10 11 12 1 C 0.382302 -0.034521 0.004468 0.000274 0.002977 0.356900 2 C -0.025490 0.385106 -0.034010 0.003930 0.000154 -0.012819 3 C 0.003309 -0.027132 0.381188 -0.027132 0.003309 -0.042438 4 C 0.000154 0.003930 -0.034010 0.385106 -0.025490 -0.012819 5 C 0.002977 0.000274 0.004468 -0.034521 0.382302 0.356900 6 H -0.004441 -0.000100 0.000013 -0.000100 -0.004441 0.354994 7 H 0.473356 -0.003228 -0.000109 0.000009 -0.000127 -0.040107 8 H -0.003228 0.487920 -0.004534 -0.000111 0.000009 0.003386 9 H -0.000109 -0.004534 0.496622 -0.004534 -0.000109 -0.000010 10 H 0.000009 -0.000111 -0.004534 0.487920 -0.003228 0.003386 11 H -0.000127 0.000009 -0.000109 -0.003228 0.473356 -0.040107 12 N -0.040107 0.003386 -0.000010 0.003386 -0.040107 6.552706 Mulliken charges: 1 1 C 0.179581 2 C -0.103451 3 C -0.007866 4 C -0.103451 5 C 0.179581 6 H 0.344225 7 H 0.211396 8 H 0.189000 9 H 0.190559 10 H 0.189000 11 H 0.211396 12 N -0.479971 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390977 2 C 0.085549 3 C 0.182693 4 C 0.085549 5 C 0.390977 12 N -0.135745 Electronic spatial extent (au): = 434.6563 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8564 Tot= 1.8564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4364 YY= -20.4652 ZZ= -16.6878 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2399 YY= 3.7313 ZZ= 7.5087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.3832 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7136 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8258 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0623 YYYY= -204.2529 ZZZZ= -173.3857 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.8607 XXZZ= -51.7414 YYZZ= -65.2852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.155234456650D+02 E-N=-9.975532048273D+02 KE= 2.461449028209D+02 Symmetry A1 KE= 1.601855349207D+02 Symmetry A2 KE= 2.338756616020D+00 Symmetry B1 KE= 5.021656780727D+00 Symmetry B2 KE= 7.859895450351D+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 -0.005725277 0.001359228 2 6 0.000000000 -0.003507920 0.000412254 3 6 0.000000000 0.000000000 0.004102836 4 6 0.000000000 0.003507920 0.000412254 5 6 0.000000000 0.005725277 0.001359228 6 1 0.000000000 0.000000000 -0.005518895 7 1 0.000000000 0.000438134 0.002413458 8 1 0.000000000 0.001610837 -0.000522203 9 1 0.000000000 0.000000000 -0.001678091 10 1 0.000000000 -0.001610837 -0.000522203 11 1 0.000000000 -0.000438134 0.002413458 12 7 0.000000000 0.000000000 -0.004231324 ------------------------------------------------------------------- Cartesian Forces: Max 0.005725277 RMS 0.002235966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007503393 RMS 0.001912923 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 --- 0.02084 0.02121 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02261 0.02267 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35664 0.35850 Eigenvalues --- 0.35850 0.35894 0.35894 0.42602 0.43188 Eigenvalues --- 0.43828 0.46434 0.48307 0.50862 0.52453 RFO step: Lambda=-4.95486843D-04 EMin= 2.08402099D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00847663 RMS(Int)= 0.00004813 Iteration 2 RMS(Cart)= 0.00006073 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 ClnCor: largest displacement from symmetrization is 3.40D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61613 -0.00111 0.00000 -0.00231 -0.00231 2.61382 R2 2.04247 0.00171 0.00000 0.00475 0.00475 2.04723 R3 2.57036 -0.00750 0.00000 -0.01485 -0.01484 2.55552 R4 2.64629 -0.00173 0.00000 -0.00301 -0.00302 2.64327 R5 2.04317 0.00166 0.00000 0.00464 0.00464 2.04780 R6 2.64629 -0.00173 0.00000 -0.00301 -0.00302 2.64327 R7 2.04610 0.00168 0.00000 0.00470 0.00470 2.05080 R8 2.61613 -0.00111 0.00000 -0.00231 -0.00231 2.61382 R9 2.04317 0.00166 0.00000 0.00464 0.00464 2.04780 R10 2.04247 0.00171 0.00000 0.00475 0.00475 2.04723 R11 2.57036 -0.00750 0.00000 -0.01485 -0.01484 2.55552 R12 1.93361 -0.00552 0.00000 -0.01258 -0.01258 1.92103 A1 2.14807 0.00205 0.00000 0.01315 0.01315 2.16122 A2 2.08600 -0.00050 0.00000 -0.00390 -0.00390 2.08211 A3 2.04911 -0.00155 0.00000 -0.00925 -0.00925 2.03986 A4 2.08198 -0.00089 0.00000 -0.00243 -0.00244 2.07954 A5 2.08413 0.00013 0.00000 -0.00078 -0.00077 2.08336 A6 2.11707 0.00077 0.00000 0.00321 0.00321 2.12029 A7 2.09168 -0.00040 0.00000 0.00144 0.00143 2.09311 A8 2.09575 0.00020 0.00000 -0.00072 -0.00071 2.09504 A9 2.09575 0.00020 0.00000 -0.00072 -0.00071 2.09504 A10 2.08198 -0.00089 0.00000 -0.00243 -0.00244 2.07954 A11 2.11707 0.00077 0.00000 0.00321 0.00321 2.12029 A12 2.08413 0.00013 0.00000 -0.00078 -0.00077 2.08336 A13 2.14807 0.00205 0.00000 0.01315 0.01315 2.16122 A14 2.08600 -0.00050 0.00000 -0.00390 -0.00390 2.08211 A15 2.04911 -0.00155 0.00000 -0.00925 -0.00925 2.03986 A16 2.13872 0.00318 0.00000 0.01123 0.01124 2.14997 A17 2.07223 -0.00159 0.00000 -0.00561 -0.00562 2.06661 A18 2.07223 -0.00159 0.00000 -0.00561 -0.00562 2.06661 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007503 0.000015 NO RMS Force 0.001913 0.000010 NO Maximum Displacement 0.034321 0.000060 NO RMS Displacement 0.008494 0.000040 NO Predicted change in Energy=-2.481827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.189478 0.665054 2 6 0 0.000000 1.210910 -0.717954 3 6 0 0.000000 0.000000 -1.418113 4 6 0 0.000000 -1.210910 -0.717954 5 6 0 0.000000 -1.189478 0.665054 6 1 0 0.000000 0.000000 2.324982 7 1 0 0.000000 2.079965 1.282039 8 1 0 0.000000 2.163424 -1.234689 9 1 0 0.000000 0.000000 -2.503352 10 1 0 0.000000 -2.163424 -1.234689 11 1 0 0.000000 -2.079965 1.282039 12 7 0 0.000000 0.000000 1.308417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383174 0.000000 3 C 2.398842 1.398759 0.000000 4 C 2.770302 2.421820 1.398759 0.000000 5 C 2.378956 2.770302 2.398842 1.383174 0.000000 6 H 2.042112 3.275021 3.743096 3.275021 2.042112 7 H 1.083346 2.180648 3.408383 3.850952 3.327150 8 H 2.134852 1.083650 2.171185 3.413670 3.853696 9 H 3.384325 2.157301 1.085239 2.157301 3.384325 10 H 3.853696 3.413670 2.171185 1.083650 2.134852 11 H 3.327150 3.850952 3.408383 2.180648 1.083346 12 N 1.352322 2.360611 2.726531 2.360611 1.352322 6 7 8 9 10 6 H 0.000000 7 H 2.326797 0.000000 8 H 4.165533 2.518111 0.000000 9 H 4.828334 4.319194 2.507969 0.000000 10 H 4.165533 4.933586 4.326847 2.507969 0.000000 11 H 2.326797 4.159930 4.933586 4.319194 2.518111 12 N 1.016565 2.080132 3.338831 3.811769 3.338831 11 12 11 H 0.000000 12 N 2.080132 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 1.189478 0.666641 2 6 0 0.000000 1.210910 -0.716367 3 6 0 0.000000 0.000000 -1.416527 4 6 0 0.000000 -1.210910 -0.716367 5 6 0 0.000000 -1.189478 0.666641 6 1 0 0.000000 0.000000 2.326569 7 1 0 0.000000 2.079965 1.283626 8 1 0 0.000000 2.163424 -1.233102 9 1 0 0.000000 0.000000 -2.501765 10 1 0 0.000000 -2.163424 -1.233102 11 1 0 0.000000 -2.079965 1.283626 12 7 0 0.000000 0.000000 1.310004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7888500 5.6631023 2.8626429 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 216.0167786039 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: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\Pyridine\KN_pyridine_631.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-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) = -248.668057640 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000363669 0.000650384 2 6 0.000000000 0.000268054 -0.000787442 3 6 0.000000000 0.000000000 0.000467981 4 6 0.000000000 -0.000268054 -0.000787442 5 6 0.000000000 -0.000363669 0.000650384 6 1 0.000000000 0.000000000 0.000250471 7 1 0.000000000 -0.000138305 0.000088486 8 1 0.000000000 -0.000084120 -0.000030900 9 1 0.000000000 0.000000000 0.000029061 10 1 0.000000000 0.000084120 -0.000030900 11 1 0.000000000 0.000138305 0.000088486 12 7 0.000000000 0.000000000 -0.000588570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787442 RMS 0.000297831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569546 RMS 0.000167091 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= -2.52D-04 DEPred=-2.48D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 5.0454D-01 1.1664D-01 Trust test= 1.02D+00 RLast= 3.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02084 0.02121 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02262 0.02267 0.15494 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.21123 0.22000 0.22063 0.35675 0.35850 Eigenvalues --- 0.35869 0.35894 0.36050 0.42573 0.43184 Eigenvalues --- 0.44244 0.46433 0.48143 0.52461 0.53220 RFO step: Lambda=-5.24630891D-06 EMin= 2.08402099D-02 Quartic linear search produced a step of 0.01247. Iteration 1 RMS(Cart)= 0.00089350 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 5.04D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61382 0.00057 -0.00003 0.00120 0.00117 2.61499 R2 2.04723 -0.00006 0.00006 -0.00019 -0.00013 2.04710 R3 2.55552 0.00011 -0.00019 0.00024 0.00006 2.55558 R4 2.64327 0.00005 -0.00004 0.00010 0.00006 2.64333 R5 2.04780 -0.00006 0.00006 -0.00018 -0.00012 2.04768 R6 2.64327 0.00005 -0.00004 0.00010 0.00006 2.64333 R7 2.05080 -0.00003 0.00006 -0.00009 -0.00003 2.05077 R8 2.61382 0.00057 -0.00003 0.00120 0.00117 2.61499 R9 2.04780 -0.00006 0.00006 -0.00018 -0.00012 2.04768 R10 2.04723 -0.00006 0.00006 -0.00019 -0.00013 2.04710 R11 2.55552 0.00011 -0.00019 0.00024 0.00006 2.55558 R12 1.92103 0.00025 -0.00016 0.00060 0.00045 1.92148 A1 2.16122 0.00024 0.00016 0.00135 0.00151 2.16273 A2 2.08211 -0.00018 -0.00005 -0.00079 -0.00084 2.08127 A3 2.03986 -0.00007 -0.00012 -0.00056 -0.00067 2.03919 A4 2.07954 -0.00020 -0.00003 -0.00092 -0.00095 2.07859 A5 2.08336 0.00017 -0.00001 0.00090 0.00089 2.08425 A6 2.12029 0.00003 0.00004 0.00002 0.00006 2.12035 A7 2.09311 0.00040 0.00002 0.00180 0.00182 2.09493 A8 2.09504 -0.00020 -0.00001 -0.00090 -0.00091 2.09413 A9 2.09504 -0.00020 -0.00001 -0.00090 -0.00091 2.09413 A10 2.07954 -0.00020 -0.00003 -0.00092 -0.00095 2.07859 A11 2.12029 0.00003 0.00004 0.00002 0.00006 2.12035 A12 2.08336 0.00017 -0.00001 0.00090 0.00089 2.08425 A13 2.16122 0.00024 0.00016 0.00135 0.00151 2.16273 A14 2.08211 -0.00018 -0.00005 -0.00079 -0.00084 2.08127 A15 2.03986 -0.00007 -0.00012 -0.00056 -0.00067 2.03919 A16 2.14997 0.00035 0.00014 0.00163 0.00177 2.15173 A17 2.06661 -0.00018 -0.00007 -0.00081 -0.00088 2.06573 A18 2.06661 -0.00018 -0.00007 -0.00081 -0.00088 2.06573 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000570 0.000015 NO RMS Force 0.000167 0.000010 NO Maximum Displacement 0.002896 0.000060 NO RMS Displacement 0.000893 0.000040 NO Predicted change in Energy=-2.666129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190073 0.665238 2 6 0 0.000000 1.211575 -0.718388 3 6 0 0.000000 0.000000 -1.417461 4 6 0 0.000000 -1.211575 -0.718388 5 6 0 0.000000 -1.190073 0.665238 6 1 0 0.000000 0.000000 2.324367 7 1 0 0.000000 2.079541 1.283571 8 1 0 0.000000 2.163594 -1.235901 9 1 0 0.000000 0.000000 -2.502681 10 1 0 0.000000 -2.163594 -1.235901 11 1 0 0.000000 -2.079541 1.283571 12 7 0 0.000000 0.000000 1.307565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383793 0.000000 3 C 2.398731 1.398791 0.000000 4 C 2.771702 2.423150 1.398791 0.000000 5 C 2.380146 2.771702 2.398731 1.383793 0.000000 6 H 2.041808 3.275099 3.741828 3.275099 2.041808 7 H 1.083277 2.182018 3.408821 3.852179 3.327568 8 H 2.135901 1.083587 2.171199 3.414614 3.855050 9 H 3.384079 2.156761 1.085221 2.156761 3.384079 10 H 3.855050 3.414614 2.171199 1.083587 2.135901 11 H 3.327568 3.852179 3.408821 2.182018 1.083277 12 N 1.352352 2.360593 2.725026 2.360593 1.352352 6 7 8 9 10 6 H 0.000000 7 H 2.325457 0.000000 8 H 4.166131 2.520874 0.000000 9 H 4.827048 4.319745 2.507164 0.000000 10 H 4.166131 4.934768 4.327188 2.507164 0.000000 11 H 2.325457 4.159083 4.934768 4.319745 2.520874 12 N 1.016802 2.079680 3.339215 3.810246 3.339215 11 12 11 H 0.000000 12 N 2.079680 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 1.190073 0.666926 2 6 0 0.000000 1.211575 -0.716700 3 6 0 0.000000 0.000000 -1.415773 4 6 0 0.000000 -1.211575 -0.716700 5 6 0 0.000000 -1.190073 0.666926 6 1 0 0.000000 0.000000 2.326055 7 1 0 0.000000 2.079541 1.285259 8 1 0 0.000000 2.163594 -1.234213 9 1 0 0.000000 0.000000 -2.500993 10 1 0 0.000000 -2.163594 -1.234213 11 1 0 0.000000 -2.079541 1.285259 12 7 0 0.000000 0.000000 1.309253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7841749 5.6646839 2.8619029 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 215.9900576243 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: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\Pyridine\KN_pyridine_631.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) = -248.668060768 A.U. after 8 cycles NFock= 8 Conv=0.19D-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 0.000101747 0.000030585 2 6 0.000000000 0.000042390 -0.000098509 3 6 0.000000000 0.000000000 0.000159683 4 6 0.000000000 -0.000042390 -0.000098509 5 6 0.000000000 -0.000101747 0.000030585 6 1 0.000000000 0.000000000 0.000061511 7 1 0.000000000 -0.000040310 0.000012717 8 1 0.000000000 -0.000046478 -0.000015473 9 1 0.000000000 0.000000000 -0.000007306 10 1 0.000000000 0.000046478 -0.000015473 11 1 0.000000000 0.000040310 0.000012717 12 7 0.000000000 0.000000000 -0.000072530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159683 RMS 0.000049595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101838 RMS 0.000032043 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= -3.13D-06 DEPred=-2.67D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-03 DXNew= 5.0454D-01 1.4388D-02 Trust test= 1.17D+00 RLast= 4.80D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02084 0.02121 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02262 0.02267 0.13797 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16088 Eigenvalues --- 0.19533 0.22000 0.22030 0.35677 0.35850 Eigenvalues --- 0.35867 0.35894 0.35964 0.42672 0.43191 Eigenvalues --- 0.44098 0.46432 0.49386 0.52441 0.52463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.22268597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21159 -0.21159 Iteration 1 RMS(Cart)= 0.00025033 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.88D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61499 0.00004 0.00025 -0.00014 0.00011 2.61510 R2 2.04710 -0.00003 -0.00003 -0.00005 -0.00008 2.04702 R3 2.55558 0.00005 0.00001 0.00008 0.00010 2.55567 R4 2.64333 -0.00004 0.00001 -0.00014 -0.00013 2.64320 R5 2.04768 -0.00003 -0.00003 -0.00008 -0.00010 2.04758 R6 2.64333 -0.00004 0.00001 -0.00014 -0.00013 2.64320 R7 2.05077 0.00001 -0.00001 0.00004 0.00004 2.05081 R8 2.61499 0.00004 0.00025 -0.00014 0.00011 2.61510 R9 2.04768 -0.00003 -0.00003 -0.00008 -0.00010 2.04758 R10 2.04710 -0.00003 -0.00003 -0.00005 -0.00008 2.04702 R11 2.55558 0.00005 0.00001 0.00008 0.00010 2.55567 R12 1.92148 0.00006 0.00009 0.00005 0.00015 1.92163 A1 2.16273 0.00005 0.00032 0.00008 0.00040 2.16314 A2 2.08127 -0.00004 -0.00018 -0.00002 -0.00020 2.08107 A3 2.03919 -0.00002 -0.00014 -0.00006 -0.00020 2.03898 A4 2.07859 -0.00004 -0.00020 -0.00004 -0.00024 2.07835 A5 2.08425 0.00005 0.00019 0.00021 0.00040 2.08465 A6 2.12035 -0.00002 0.00001 -0.00017 -0.00016 2.12019 A7 2.09493 0.00010 0.00039 0.00015 0.00054 2.09546 A8 2.09413 -0.00005 -0.00019 -0.00007 -0.00027 2.09386 A9 2.09413 -0.00005 -0.00019 -0.00007 -0.00027 2.09386 A10 2.07859 -0.00004 -0.00020 -0.00004 -0.00024 2.07835 A11 2.12035 -0.00002 0.00001 -0.00017 -0.00016 2.12019 A12 2.08425 0.00005 0.00019 0.00021 0.00040 2.08465 A13 2.16273 0.00005 0.00032 0.00008 0.00040 2.16314 A14 2.08127 -0.00004 -0.00018 -0.00002 -0.00020 2.08107 A15 2.03919 -0.00002 -0.00014 -0.00006 -0.00020 2.03898 A16 2.15173 0.00004 0.00037 -0.00002 0.00035 2.15209 A17 2.06573 -0.00002 -0.00019 0.00001 -0.00018 2.06555 A18 2.06573 -0.00002 -0.00019 0.00001 -0.00018 2.06555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000102 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.000813 0.000060 NO RMS Displacement 0.000250 0.000040 NO Predicted change in Energy=-1.424425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190231 0.665244 2 6 0 0.000000 1.211702 -0.718440 3 6 0 0.000000 0.000000 -1.417154 4 6 0 0.000000 -1.211702 -0.718440 5 6 0 0.000000 -1.190231 0.665244 6 1 0 0.000000 0.000000 2.324266 7 1 0 0.000000 2.079430 1.283891 8 1 0 0.000000 2.163453 -1.236331 9 1 0 0.000000 0.000000 -2.502393 10 1 0 0.000000 -2.163453 -1.236331 11 1 0 0.000000 -2.079430 1.283891 12 7 0 0.000000 0.000000 1.307385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383851 0.000000 3 C 2.398548 1.398722 0.000000 4 C 2.771978 2.423404 1.398722 0.000000 5 C 2.380462 2.771978 2.398548 1.383851 0.000000 6 H 2.041813 3.275100 3.741420 3.275100 2.041813 7 H 1.083236 2.182266 3.408765 3.852387 3.327673 8 H 2.136153 1.083532 2.170996 3.414657 3.855280 9 H 3.383870 2.156551 1.085239 2.156551 3.383870 10 H 3.855280 3.414657 2.170996 1.083532 2.136153 11 H 3.327673 3.852387 3.408765 2.182266 1.083236 12 N 1.352403 2.360548 2.724539 2.360548 1.352403 6 7 8 9 10 6 H 0.000000 7 H 2.325169 0.000000 8 H 4.166339 2.521623 0.000000 9 H 4.826659 4.319720 2.506679 0.000000 10 H 4.166339 4.934935 4.326905 2.506679 0.000000 11 H 2.325169 4.158861 4.934935 4.319720 2.521623 12 N 1.016880 2.079563 3.339315 3.809779 3.339315 11 12 11 H 0.000000 12 N 2.079563 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 1.190231 0.666932 2 6 0 0.000000 1.211702 -0.716752 3 6 0 0.000000 0.000000 -1.415466 4 6 0 0.000000 -1.211702 -0.716752 5 6 0 0.000000 -1.190231 0.666932 6 1 0 0.000000 0.000000 2.325953 7 1 0 0.000000 2.079430 1.285579 8 1 0 0.000000 2.163453 -1.234644 9 1 0 0.000000 0.000000 -2.500705 10 1 0 0.000000 -2.163453 -1.234644 11 1 0 0.000000 -2.079430 1.285579 12 7 0 0.000000 0.000000 1.309073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832323 5.6655182 2.8618850 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 215.9890878073 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: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\Pyridine\KN_pyridine_631.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) = -248.668060915 A.U. after 6 cycles NFock= 6 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 0.000006666 -0.000022237 2 6 0.000000000 0.000010310 0.000022062 3 6 0.000000000 0.000000000 -0.000009801 4 6 0.000000000 -0.000010310 0.000022062 5 6 0.000000000 -0.000006666 -0.000022237 6 1 0.000000000 0.000000000 -0.000004498 7 1 0.000000000 -0.000000950 0.000004349 8 1 0.000000000 -0.000002722 -0.000006687 9 1 0.000000000 0.000000000 -0.000001929 10 1 0.000000000 0.000002722 -0.000006687 11 1 0.000000000 0.000000950 0.000004349 12 7 0.000000000 0.000000000 0.000021253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022237 RMS 0.000009097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010629 RMS 0.000003997 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= -1.47D-07 DEPred=-1.42D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.31D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.02084 0.02121 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02262 0.02267 0.12695 Eigenvalues --- 0.15973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20325 0.21991 0.22000 0.35677 0.35850 Eigenvalues --- 0.35860 0.35894 0.36013 0.43023 0.43193 Eigenvalues --- 0.44196 0.46432 0.49702 0.52463 0.52641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.08614 -0.10206 0.01591 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.86D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61510 -0.00001 -0.00001 -0.00001 -0.00002 2.61508 R2 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R3 2.55567 0.00001 0.00001 0.00002 0.00002 2.55569 R4 2.64320 0.00001 -0.00001 0.00003 0.00002 2.64322 R5 2.04758 0.00000 -0.00001 0.00001 0.00000 2.04758 R6 2.64320 0.00001 -0.00001 0.00003 0.00002 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00001 2.05081 R8 2.61510 -0.00001 -0.00001 -0.00001 -0.00002 2.61508 R9 2.04758 0.00000 -0.00001 0.00001 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R11 2.55567 0.00001 0.00001 0.00002 0.00002 2.55569 R12 1.92163 0.00000 0.00001 -0.00002 -0.00001 1.92162 A1 2.16314 0.00000 0.00001 0.00002 0.00003 2.16317 A2 2.08107 0.00000 0.00000 0.00001 0.00000 2.08107 A3 2.03898 0.00000 -0.00001 -0.00003 -0.00003 2.03895 A4 2.07835 0.00000 -0.00001 0.00000 -0.00001 2.07834 A5 2.08465 0.00001 0.00002 0.00004 0.00006 2.08471 A6 2.12019 -0.00001 -0.00001 -0.00004 -0.00005 2.12014 A7 2.09546 0.00000 0.00002 -0.00001 0.00001 2.09547 A8 2.09386 0.00000 -0.00001 0.00000 0.00000 2.09386 A9 2.09386 0.00000 -0.00001 0.00000 0.00000 2.09386 A10 2.07835 0.00000 -0.00001 0.00000 -0.00001 2.07834 A11 2.12019 -0.00001 -0.00001 -0.00004 -0.00005 2.12014 A12 2.08465 0.00001 0.00002 0.00004 0.00006 2.08471 A13 2.16314 0.00000 0.00001 0.00002 0.00003 2.16317 A14 2.08107 0.00000 0.00000 0.00001 0.00000 2.08107 A15 2.03898 0.00000 -0.00001 -0.00003 -0.00003 2.03895 A16 2.15209 0.00000 0.00000 -0.00001 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000084 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-1.580210D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190240 0.665242 2 6 0 0.000000 1.211713 -0.718432 3 6 0 0.000000 0.000000 -1.417145 4 6 0 0.000000 -1.211713 -0.718432 5 6 0 0.000000 -1.190240 0.665242 6 1 0 0.000000 0.000000 2.324267 7 1 0 0.000000 2.079421 1.283920 8 1 0 0.000000 2.163436 -1.236376 9 1 0 0.000000 0.000000 -2.502388 10 1 0 0.000000 -2.163436 -1.236376 11 1 0 0.000000 -2.079421 1.283920 12 7 0 0.000000 0.000000 1.307391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383841 0.000000 3 C 2.398543 1.398731 0.000000 4 C 2.771991 2.423426 1.398731 0.000000 5 C 2.380480 2.771991 2.398543 1.383841 0.000000 6 H 2.041821 3.275098 3.741412 3.275098 2.041821 7 H 1.083238 2.182277 3.408775 3.852399 3.327679 8 H 2.136179 1.083533 2.170976 3.414660 3.855295 9 H 3.383867 2.156559 1.085243 2.156559 3.383867 10 H 3.855295 3.414660 2.170976 1.083533 2.136179 11 H 3.327679 3.852399 3.408775 2.182277 1.083238 12 N 1.352415 2.360553 2.724537 2.360553 1.352415 6 7 8 9 10 6 H 0.000000 7 H 2.325148 0.000000 8 H 4.166369 2.521696 0.000000 9 H 4.826655 4.319736 2.506640 0.000000 10 H 4.166369 4.934950 4.326873 2.506640 0.000000 11 H 2.325148 4.158842 4.934950 4.319736 2.521696 12 N 1.016875 2.079554 3.339342 3.809779 3.339342 11 12 11 H 0.000000 12 N 2.079554 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 1.190240 0.666927 2 6 0 0.000000 1.211713 -0.716747 3 6 0 0.000000 0.000000 -1.415461 4 6 0 0.000000 -1.211713 -0.716747 5 6 0 0.000000 -1.190240 0.666927 6 1 0 0.000000 0.000000 2.325951 7 1 0 0.000000 2.079421 1.285605 8 1 0 0.000000 2.163436 -1.234691 9 1 0 0.000000 0.000000 -2.500703 10 1 0 0.000000 -2.163436 -1.234691 11 1 0 0.000000 -2.079421 1.285605 12 7 0 0.000000 0.000000 1.309076 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831687 5.6655217 2.8618704 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 215.9885385226 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: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\Pyridine\KN_pyridine_631.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) = -248.668060917 A.U. after 4 cycles NFock= 4 Conv=0.80D-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 0.000000463 -0.000005630 2 6 0.000000000 0.000001042 0.000006762 3 6 0.000000000 0.000000000 -0.000003398 4 6 0.000000000 -0.000001042 0.000006762 5 6 0.000000000 -0.000000463 -0.000005630 6 1 0.000000000 0.000000000 -0.000000886 7 1 0.000000000 -0.000000070 0.000000631 8 1 0.000000000 -0.000000562 -0.000001265 9 1 0.000000000 0.000000000 0.000000533 10 1 0.000000000 0.000000562 -0.000001265 11 1 0.000000000 0.000000070 0.000000631 12 7 0.000000000 0.000000000 0.000002757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004061 RMS 0.000000948 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= -1.97D-09 DEPred=-1.58D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.35D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.02084 0.02121 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02262 0.02267 0.11556 Eigenvalues --- 0.15596 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19594 0.22000 0.22094 0.35751 0.35850 Eigenvalues --- 0.35864 0.35894 0.36052 0.42176 0.43193 Eigenvalues --- 0.44149 0.45364 0.46432 0.52463 0.54145 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: 1.21048 -0.20344 -0.01103 0.00400 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.27D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00000 -0.00001 0.00000 -0.00001 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55569 0.00000 0.00001 0.00000 0.00000 2.55570 R4 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61508 0.00000 -0.00001 0.00000 -0.00001 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55569 0.00000 0.00001 0.00000 0.00000 2.55570 R12 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.16317 0.00000 0.00000 0.00000 0.00001 2.16317 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03895 0.00000 -0.00001 0.00000 -0.00001 2.03894 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A6 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A7 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A8 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A12 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A13 2.16317 0.00000 0.00000 0.00000 0.00001 2.16317 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03895 0.00000 -0.00001 0.00000 -0.00001 2.03894 A16 2.15208 0.00000 -0.00001 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000014 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-9.243859D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3524 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0835 -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(6,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.9405 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2365 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.823 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0801 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4449 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4751 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0617 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9691 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9691 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0801 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.4751 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.4449 -DE/DX = 0.0 ! ! A13 A(4,5,11) 123.9405 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2365 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.823 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.3052 -DE/DX = 0.0 ! ! A17 A(1,12,6) 118.3474 -DE/DX = 0.0 ! ! A18 A(5,12,6) 118.3474 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) 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 1.190240 0.665242 2 6 0 0.000000 1.211713 -0.718432 3 6 0 0.000000 0.000000 -1.417145 4 6 0 0.000000 -1.211713 -0.718432 5 6 0 0.000000 -1.190240 0.665242 6 1 0 0.000000 0.000000 2.324267 7 1 0 0.000000 2.079421 1.283920 8 1 0 0.000000 2.163436 -1.236376 9 1 0 0.000000 0.000000 -2.502388 10 1 0 0.000000 -2.163436 -1.236376 11 1 0 0.000000 -2.079421 1.283920 12 7 0 0.000000 0.000000 1.307391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383841 0.000000 3 C 2.398543 1.398731 0.000000 4 C 2.771991 2.423426 1.398731 0.000000 5 C 2.380480 2.771991 2.398543 1.383841 0.000000 6 H 2.041821 3.275098 3.741412 3.275098 2.041821 7 H 1.083238 2.182277 3.408775 3.852399 3.327679 8 H 2.136179 1.083533 2.170976 3.414660 3.855295 9 H 3.383867 2.156559 1.085243 2.156559 3.383867 10 H 3.855295 3.414660 2.170976 1.083533 2.136179 11 H 3.327679 3.852399 3.408775 2.182277 1.083238 12 N 1.352415 2.360553 2.724537 2.360553 1.352415 6 7 8 9 10 6 H 0.000000 7 H 2.325148 0.000000 8 H 4.166369 2.521696 0.000000 9 H 4.826655 4.319736 2.506640 0.000000 10 H 4.166369 4.934950 4.326873 2.506640 0.000000 11 H 2.325148 4.158842 4.934950 4.319736 2.521696 12 N 1.016875 2.079554 3.339342 3.809779 3.339342 11 12 11 H 0.000000 12 N 2.079554 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 1.190240 0.666927 2 6 0 0.000000 1.211713 -0.716747 3 6 0 0.000000 0.000000 -1.415461 4 6 0 0.000000 -1.211713 -0.716747 5 6 0 0.000000 -1.190240 0.666927 6 1 0 0.000000 0.000000 2.325951 7 1 0 0.000000 2.079421 1.285605 8 1 0 0.000000 2.163436 -1.234691 9 1 0 0.000000 0.000000 -2.500703 10 1 0 0.000000 -2.163436 -1.234691 11 1 0 0.000000 -2.079421 1.285605 12 7 0 0.000000 0.000000 1.309076 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831687 5.6655217 2.8618704 ********************************************************************** 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 -1.21400 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65085 -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 0.34488 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 2.06877 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16470 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20810 2.22523 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39822 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61734 2.83153 2.85811 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94836 Alpha virt. eigenvalues -- 3.98238 4.13668 4.22311 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712185 0.544370 -0.034422 -0.035865 -0.053537 -0.027770 2 C 0.544370 4.781446 0.514059 -0.018861 -0.035865 0.003909 3 C -0.034422 0.514059 4.757778 0.514059 -0.034422 -0.000051 4 C -0.035865 -0.018861 0.514059 4.781446 0.544370 0.003909 5 C -0.053537 -0.035865 -0.034422 0.544370 4.712185 -0.027770 6 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 0.358365 7 H 0.382042 -0.024918 0.003233 0.000146 0.003086 -0.004808 8 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.000105 9 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 0.000013 10 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 -0.000105 11 H 0.003086 0.000146 0.003233 -0.024918 0.382042 -0.004808 12 N 0.360818 -0.013200 -0.042681 -0.013200 0.360818 0.357177 7 8 9 10 11 12 1 C 0.382042 -0.034452 0.004486 0.000292 0.003086 0.360818 2 C -0.024918 0.384663 -0.034069 0.003884 0.000146 -0.013200 3 C 0.003233 -0.026777 0.381148 -0.026777 0.003233 -0.042681 4 C 0.000146 0.003884 -0.034069 0.384663 -0.024918 -0.013200 5 C 0.003086 0.000292 0.004486 -0.034452 0.382042 0.360818 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357177 7 H 0.473724 -0.003077 -0.000107 0.000009 -0.000135 -0.040620 8 H -0.003077 0.487327 -0.004567 -0.000109 0.000009 0.003384 9 H -0.000107 -0.004567 0.496743 -0.004567 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004567 0.487327 -0.003077 0.003384 11 H -0.000135 0.000009 -0.000107 -0.003077 0.473724 -0.040620 12 N -0.040620 0.003384 -0.000012 0.003384 -0.040620 6.537348 Mulliken charges: 1 1 C 0.178768 2 C -0.105564 3 C -0.008381 4 C -0.105564 5 C 0.178768 6 H 0.342044 7 H 0.211425 8 H 0.189527 9 H 0.190622 10 H 0.189527 11 H 0.211425 12 N -0.472597 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390193 2 C 0.083963 3 C 0.182241 4 C 0.083963 5 C 0.390193 12 N -0.130553 Electronic spatial extent (au): = 433.1674 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= 13.2120 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= -204.4159 ZZZZ= -173.6018 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= -64.6871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885385226D+02 E-N=-9.985003330634D+02 KE= 2.461911064740D+02 Symmetry A1 KE= 1.602107768246D+02 Symmetry A2 KE= 2.340121370988D+00 Symmetry B1 KE= 5.025467765089D+00 Symmetry B2 KE= 7.861474051339D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|KN812 |20-Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||Pyridine Optimisation (6-31G)||1,1|C,0.,1.1902401257 ,0.6652423377|C,0.,1.2117131403,-0.7184322573|C,0.,0.,-1.4171454641|C, 0.,-1.2117131403,-0.7184322573|C,0.,-1.1902401257,0.6652423377|H,0.,0. ,2.3242665097|H,0.,2.0794211917,1.2839199607|H,0.,2.1634363899,-1.2363 758785|H,0.,0.,-2.5023880591|H,0.,-2.1634363899,-1.2363758785|H,0.,-2. 0794211917,1.2839199607|N,0.,0.,1.3073912385||Version=EM64W-G09RevD.01 |State=1-A1|HF=-248.6680609|RMSD=8.031e-009|RMSF=2.250e-006|Dipole=0., 0.,0.7366319|Quadrupole=-8.3074219,2.7536029,5.553819,0.,0.,0.|PG=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:09:55 2014.