Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4132. 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=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G.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_OPT_631G ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.91981 1.23821 0. C 0.47535 1.23821 0. C 1.17289 2.44596 0. C 0.47523 3.65447 -0.0012 C -1.61719 2.44618 -0.00068 H -1.46957 0.28589 0.00045 H 1.02486 0.28569 0.00132 H 2.27257 2.44604 0.00063 H 1.02543 4.60661 -0.00126 H -2.7168 2.44637 -0.00086 N -0.91959 3.65439 -0.00168 H -1.20784 4.15364 -0.81878 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) 1.3948 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(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,11) 1.3948 estimate D2E/DX2 ! ! R10 R(5,10) 1.0996 estimate D2E/DX2 ! ! R11 R(5,11) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,10) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0 estimate D2E/DX2 ! ! A15 A(10,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(4,11,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,11,12) 106.7682 estimate D2E/DX2 ! ! A18 A(5,11,12) 106.7867 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,10) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,10) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,11) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,11,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,11,12) -121.4742 estimate D2E/DX2 ! ! D19 D(9,4,11,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,11,12) 58.5564 estimate D2E/DX2 ! ! D21 D(1,5,11,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,11,12) 121.4406 estimate D2E/DX2 ! ! D23 D(10,5,11,4) 179.9881 estimate D2E/DX2 ! ! D24 D(10,5,11,12) -58.5337 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 -0.919811 1.238207 0.000000 2 6 0 0.475349 1.238207 0.000000 3 6 0 1.172887 2.445958 0.000000 4 6 0 0.475233 3.654467 -0.001199 5 6 0 -1.617193 2.446183 -0.000682 6 1 0 -1.469570 0.285890 0.000450 7 1 0 1.024857 0.285694 0.001315 8 1 0 2.272567 2.446038 0.000634 9 1 0 1.025433 4.606610 -0.001258 10 1 0 -2.716797 2.446366 -0.000862 11 7 0 -0.919592 3.654389 -0.001678 12 1 0 -1.207840 4.153639 -0.818785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 2.165365 3.413128 3.889684 3.412999 1.099604 11 N 2.416183 2.789946 2.416356 1.394825 1.395138 12 H 3.041893 3.464574 3.042111 1.936582 1.937077 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 2.494641 4.320704 4.989364 4.320988 0.000000 11 N 3.413102 3.889601 3.413209 2.165606 2.165471 12 H 3.962213 4.540759 3.962395 2.420958 2.420895 11 12 11 N 0.000000 12 H 1.000000 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207218 0.719518 0.002710 2 6 0 0.001958 1.415150 0.024166 3 6 0 1.208985 0.716696 0.002527 4 6 0 1.207187 -0.678101 -0.039390 5 6 0 -1.209047 -0.674665 -0.039705 6 1 0 -2.158746 1.270392 0.019327 7 1 0 0.003060 2.514320 0.056828 8 1 0 2.162111 1.264951 0.018802 9 1 0 2.159009 -1.228592 -0.056386 10 1 0 -2.161975 -1.223096 -0.056440 11 7 0 -0.001738 -1.373513 -0.060360 12 1 0 -0.002481 -1.974970 0.738545 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6460905 5.5523751 2.8192723 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.8200915624 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 8.49D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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 canonical form, NReq=27364700. 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) = -248.627538914 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.62166 -10.46700 -10.46688 -10.43004 -10.41493 Alpha occ. eigenvalues -- -10.41490 -1.20022 -1.03007 -0.98566 -0.86318 Alpha occ. eigenvalues -- -0.84975 -0.76960 -0.71164 -0.70646 -0.66848 Alpha occ. eigenvalues -- -0.64670 -0.62043 -0.57706 -0.56424 -0.51205 Alpha occ. eigenvalues -- -0.48183 Alpha virt. eigenvalues -- -0.28918 -0.22698 -0.11146 -0.08877 -0.07889 Alpha virt. eigenvalues -- -0.05407 -0.04799 -0.01251 0.00596 0.03246 Alpha virt. eigenvalues -- 0.06976 0.09133 0.10400 0.23283 0.26180 Alpha virt. eigenvalues -- 0.30386 0.31091 0.32978 0.37122 0.37753 Alpha virt. eigenvalues -- 0.39263 0.39273 0.40082 0.43346 0.43559 Alpha virt. eigenvalues -- 0.45234 0.50570 0.59359 0.60549 0.61561 Alpha virt. eigenvalues -- 0.62173 0.63761 0.64591 0.67457 0.70794 Alpha virt. eigenvalues -- 0.70986 0.77549 0.79038 0.86469 0.89813 Alpha virt. eigenvalues -- 0.95007 0.96437 1.00099 1.09452 1.12904 Alpha virt. eigenvalues -- 1.15697 1.18376 1.18776 1.21204 1.40723 Alpha virt. eigenvalues -- 1.46942 1.53821 1.53954 1.63890 1.66237 Alpha virt. eigenvalues -- 1.68724 1.71994 1.72396 1.75990 1.78682 Alpha virt. eigenvalues -- 1.82383 1.86163 1.90490 1.98830 2.04201 Alpha virt. eigenvalues -- 2.07080 2.13938 2.15685 2.16972 2.17772 Alpha virt. eigenvalues -- 2.22096 2.22800 2.26050 2.26276 2.28436 Alpha virt. eigenvalues -- 2.30251 2.36525 2.37282 2.43010 2.48327 Alpha virt. eigenvalues -- 2.52535 2.57374 2.64912 2.73031 2.79347 Alpha virt. eigenvalues -- 2.85500 3.00212 3.00264 3.08158 3.15216 Alpha virt. eigenvalues -- 3.17243 3.25604 3.62015 3.90159 3.93988 Alpha virt. eigenvalues -- 4.00298 4.08219 4.21716 4.50462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.795410 0.512855 -0.032196 -0.029923 0.533798 0.380187 2 C 0.512855 4.759065 0.513147 -0.032614 -0.032621 -0.028792 3 C -0.032196 0.513147 4.795656 0.533370 -0.029941 0.004157 4 C -0.029923 -0.032614 0.533370 4.786541 -0.052136 0.000128 5 C 0.533798 -0.032621 -0.029941 -0.052136 4.786357 -0.032257 6 H 0.380187 -0.028792 0.004157 0.000128 -0.032257 0.489647 7 H -0.033060 0.377984 -0.033057 0.004122 0.004124 -0.004647 8 H 0.004154 -0.028783 0.380175 -0.032248 0.000128 -0.000100 9 H 0.000155 0.003174 -0.029886 0.382834 0.002558 0.000008 10 H -0.029875 0.003176 0.000154 0.002561 0.382866 -0.002922 11 N -0.028215 -0.036664 -0.028208 0.341658 0.341525 0.003271 12 H 0.002746 0.000033 0.002751 -0.028343 -0.028320 -0.000149 7 8 9 10 11 12 1 C -0.033060 0.004154 0.000155 -0.029875 -0.028215 0.002746 2 C 0.377984 -0.028783 0.003174 0.003176 -0.036664 0.000033 3 C -0.033057 0.380175 -0.029886 0.000154 -0.028208 0.002751 4 C 0.004122 -0.032248 0.382834 0.002561 0.341658 -0.028343 5 C 0.004124 0.000128 0.002558 0.382866 0.341525 -0.028320 6 H -0.004647 -0.000100 0.000008 -0.002922 0.003271 -0.000149 7 H 0.490752 -0.004644 -0.000104 -0.000104 -0.000039 0.000023 8 H -0.004644 0.489637 -0.002916 0.000008 0.003267 -0.000149 9 H -0.000104 -0.002916 0.462007 -0.000079 -0.034703 -0.002914 10 H -0.000104 0.000008 -0.000079 0.462064 -0.034727 -0.002912 11 N -0.000039 0.003267 -0.034703 -0.034727 6.581240 0.348005 12 H 0.000023 -0.000149 -0.002914 -0.002912 0.348005 0.359922 Mulliken charges: 1 1 C -0.076035 2 C -0.009961 3 C -0.076123 4 C 0.124052 5 C 0.123919 6 H 0.191471 7 H 0.198651 8 H 0.191472 9 H 0.219867 10 H 0.219791 11 N -0.456409 12 H 0.349306 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115436 2 C 0.188689 3 C 0.115349 4 C 0.343919 5 C 0.343710 11 N -0.107103 Electronic spatial extent (au): = 439.8093 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.6347 Z= 1.0859 Tot= 1.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8642 YY= -20.3857 ZZ= -34.2715 XY= -0.0030 XZ= -0.0040 YZ= -2.4289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9763 YY= 4.4548 ZZ= -9.4310 XY= -0.0030 XZ= -0.0040 YZ= -2.4289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= 1.0817 ZZZ= 1.6326 XYY= 0.0088 XXY= -3.1801 XXZ= -0.4883 XZZ= -0.0043 YZZ= -3.6431 YYZ= 6.2525 XYZ= 0.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.0633 YYYY= -209.8987 ZZZZ= -34.8028 XXXY= 0.0006 XXXZ= -0.0044 YYYX= -0.0237 YYYZ= -12.4978 ZZZX= -0.0054 ZZZY= -3.5606 XXYY= -65.5540 XXZZ= -55.0529 YYZZ= -47.8377 XXYZ= 0.8438 YYXZ= -0.0202 ZZXY= 0.0071 N-N= 2.138200915624D+02 E-N=-9.939851934039D+02 KE= 2.459889796078D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015851749 -0.001596749 0.009526199 2 6 0.004386587 -0.008054587 -0.000840406 3 6 0.009306660 0.013442039 0.009502968 4 6 0.003449813 -0.016804734 0.004001986 5 6 0.012682599 -0.010928882 0.003865106 6 1 0.003068233 0.010005335 0.000696342 7 1 -0.004595023 0.008007690 -0.001962499 8 1 -0.010243994 0.002339706 0.000685749 9 1 -0.013368393 -0.004308083 -0.004854665 10 1 0.010376510 0.009382468 -0.004817111 11 7 0.023421331 -0.040632124 -0.016862862 12 1 -0.022632573 0.039147921 0.001059192 ------------------------------------------------------------------- Cartesian Forces: Max 0.040632124 RMS 0.013613800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025200814 RMS 0.008636509 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 --- 0.01803 0.01937 0.01972 0.02073 0.02153 Eigenvalues --- 0.02155 0.02155 0.02156 0.03878 0.11916 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22682 0.33718 0.33718 Eigenvalues --- 0.33720 0.33725 0.33726 0.42107 0.42508 Eigenvalues --- 0.46412 0.46453 0.46466 0.46497 0.47688 RFO step: Lambda=-2.92202137D-02 EMin= 1.80323774D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05499841 RMS(Int)= 0.02363006 Iteration 2 RMS(Cart)= 0.01890596 RMS(Int)= 0.00311016 Iteration 3 RMS(Cart)= 0.00073492 RMS(Int)= 0.00299174 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00299174 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00299174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00378 0.00000 0.01163 0.01027 2.64674 R2 2.63584 -0.01376 0.00000 -0.02783 -0.02781 2.60804 R3 2.07796 -0.01020 0.00000 -0.02783 -0.02783 2.05013 R4 2.63562 0.00402 0.00000 0.01207 0.01071 2.64634 R5 2.07805 -0.00923 0.00000 -0.02520 -0.02520 2.05285 R6 2.63697 -0.01410 0.00000 -0.02861 -0.02859 2.60839 R7 2.07809 -0.01024 0.00000 -0.02796 -0.02796 2.05014 R8 2.07809 -0.01042 0.00000 -0.02844 -0.02844 2.04966 R9 2.63584 -0.01485 0.00000 -0.03400 -0.03264 2.60319 R10 2.07795 -0.01037 0.00000 -0.02831 -0.02831 2.04964 R11 2.63643 -0.01495 0.00000 -0.03423 -0.03288 2.60355 R12 1.88973 0.02520 0.00000 0.04979 0.04979 1.93952 A1 2.09437 -0.00494 0.00000 -0.01659 -0.01637 2.07800 A2 2.09435 0.00491 0.00000 0.02117 0.02105 2.11540 A3 2.09447 0.00004 0.00000 -0.00458 -0.00470 2.08977 A4 2.09455 -0.00254 0.00000 0.00100 -0.00023 2.09432 A5 2.09406 0.00129 0.00000 -0.00038 0.00022 2.09427 A6 2.09458 0.00124 0.00000 -0.00062 -0.00002 2.09456 A7 2.09429 -0.00492 0.00000 -0.01655 -0.01633 2.07797 A8 2.09462 0.00489 0.00000 0.02112 0.02101 2.11563 A9 2.09427 0.00003 0.00000 -0.00458 -0.00470 2.08957 A10 2.09407 0.00602 0.00000 0.04294 0.04114 2.13521 A11 2.09429 0.00754 0.00000 0.01755 0.02025 2.11454 A12 2.09483 -0.01356 0.00000 -0.06052 -0.06220 2.03263 A13 2.09453 0.00601 0.00000 0.04285 0.04105 2.13558 A14 2.09440 0.00749 0.00000 0.01741 0.02011 2.11450 A15 2.09426 -0.01350 0.00000 -0.06025 -0.06194 2.03232 A16 2.09448 -0.00263 0.00000 -0.00284 -0.00791 2.08657 A17 1.86346 0.00961 0.00000 0.12993 0.11622 1.97967 A18 1.86378 0.00956 0.00000 0.12957 0.11584 1.97962 D1 0.00056 0.00193 0.00000 0.02705 0.02773 0.02829 D2 3.14078 0.00086 0.00000 0.02061 0.02042 -3.12199 D3 -3.14112 0.00197 0.00000 0.02066 0.02171 -3.11941 D4 -0.00091 0.00091 0.00000 0.01421 0.01440 0.01349 D5 3.14140 0.00174 0.00000 0.02054 0.02200 -3.11978 D6 0.00026 -0.00003 0.00000 -0.02327 -0.02254 -0.02228 D7 -0.00010 0.00169 0.00000 0.02694 0.02793 0.02784 D8 -3.14124 -0.00007 0.00000 -0.01687 -0.01661 3.12533 D9 -0.00099 -0.00192 0.00000 -0.02688 -0.02756 -0.02855 D10 3.14093 -0.00196 0.00000 -0.02051 -0.02156 3.11937 D11 -3.14120 -0.00085 0.00000 -0.02043 -0.02025 3.12173 D12 0.00072 -0.00090 0.00000 -0.01406 -0.01425 -0.01353 D13 -3.14153 -0.00173 0.00000 -0.02034 -0.02180 3.11986 D14 0.00060 0.00002 0.00000 0.02294 0.02221 0.02281 D15 -0.00026 -0.00168 0.00000 -0.02671 -0.02770 -0.02796 D16 -3.14132 0.00006 0.00000 0.01658 0.01631 -3.12502 D17 0.00023 0.00188 0.00000 -0.01917 -0.01691 -0.01668 D18 -2.12012 -0.01748 0.00000 -0.30456 -0.30593 -2.42606 D19 -3.14083 0.00362 0.00000 0.02410 0.02459 -3.11624 D20 1.02200 -0.01575 0.00000 -0.26129 -0.26443 0.75757 D21 -0.00066 -0.00188 0.00000 0.01933 0.01707 0.01642 D22 2.11954 0.01751 0.00000 0.30492 0.30627 2.42581 D23 3.14138 -0.00365 0.00000 -0.02450 -0.02497 3.11641 D24 -1.02161 0.01574 0.00000 0.26109 0.26423 -0.75738 Item Value Threshold Converged? Maximum Force 0.025201 0.000450 NO RMS Force 0.008637 0.000300 NO Maximum Displacement 0.291589 0.001800 NO RMS Displacement 0.068990 0.001200 NO Predicted change in Energy=-2.074018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912478 1.216082 0.002593 2 6 0 0.488098 1.215977 0.009514 3 6 0 1.188331 2.428699 0.002605 4 6 0 0.479290 3.611990 -0.045460 5 6 0 -1.582529 2.421679 -0.045158 6 1 0 -1.474738 0.288626 0.028325 7 1 0 1.030987 0.275231 0.028417 8 1 0 2.272660 2.452025 0.028382 9 1 0 0.966267 4.581078 -0.033206 10 1 0 -2.665234 2.484978 -0.032843 11 7 0 -0.898178 3.617348 -0.059563 12 1 0 -1.296955 4.307941 -0.705669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400593 0.000000 3 C 2.425662 1.400381 0.000000 4 C 2.771227 2.396659 1.380300 0.000000 5 C 1.380114 2.396707 2.771280 2.380743 0.000000 6 H 1.084884 2.170958 3.416505 3.855958 2.137039 7 H 2.159380 1.086319 2.159362 3.382866 3.382768 8 H 3.416624 2.170905 1.084886 2.137089 3.856009 9 H 3.854110 3.399172 2.164100 1.084633 3.340585 10 H 2.164142 3.399362 3.854139 3.340411 1.084624 11 N 2.402114 2.773647 2.402139 1.377550 1.377740 12 H 3.195161 3.641174 3.195286 2.018730 2.018864 6 7 8 9 10 6 H 0.000000 7 H 2.505761 0.000000 8 H 4.327041 2.506029 0.000000 9 H 4.938363 4.306774 2.498664 0.000000 10 H 2.498997 4.306831 4.938383 4.193022 0.000000 11 N 3.379429 3.859944 3.379338 2.098958 2.098920 12 H 4.089652 4.713910 4.089671 2.376759 2.376568 11 12 11 N 0.000000 12 H 1.026350 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717482 1.213369 -0.001364 2 6 0 1.418071 0.000947 0.028144 3 6 0 0.719332 -1.212293 -0.001495 4 6 0 -0.660594 -1.190801 -0.025350 5 6 0 -0.662221 1.189941 -0.025526 6 1 0 1.239556 2.164373 0.000188 7 1 0 2.503735 0.001880 0.065851 8 1 0 1.242558 -2.162667 -0.000098 9 1 0 -1.254314 -2.097470 -0.068673 10 1 0 -1.257540 2.095551 -0.068832 11 7 0 -1.354548 -0.001015 -0.047322 12 1 0 -2.184584 -0.001542 0.556361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7445084 5.5843325 2.8434652 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.9634332298 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 8.24D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707814 -0.001908 0.001912 0.706394 Ang= -89.89 deg. 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 canonical form, NReq=27364700. 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) = -248.649616482 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001904608 0.000515615 0.005721374 2 6 0.000117733 -0.000413672 -0.000108974 3 6 -0.001395854 -0.001204020 0.005699416 4 6 -0.006454788 0.004597104 0.003786910 5 6 -0.000765043 0.008073796 0.003728789 6 1 -0.000123619 0.001089371 0.000280392 7 1 -0.000235730 0.000430870 -0.000852983 8 1 -0.000882772 0.000636428 0.000277434 9 1 -0.001749522 0.000760934 -0.005120518 10 1 0.000211901 0.001864868 -0.005105032 11 7 0.015864381 -0.027599523 -0.030568050 12 1 -0.006491294 0.011248229 0.022261244 ------------------------------------------------------------------- Cartesian Forces: Max 0.030568050 RMS 0.008982257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011923294 RMS 0.004000755 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.21D-02 DEPred=-2.07D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 5.0454D-01 1.8670D+00 Trust test= 1.06D+00 RLast= 6.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01533 0.01953 0.02016 0.02070 0.02153 Eigenvalues --- 0.02155 0.02156 0.02165 0.02692 0.13127 Eigenvalues --- 0.15926 0.15987 0.15999 0.16000 0.16013 Eigenvalues --- 0.21995 0.22033 0.23792 0.33699 0.33719 Eigenvalues --- 0.33722 0.33723 0.34168 0.40899 0.42062 Eigenvalues --- 0.45512 0.46456 0.46468 0.46742 0.51754 RFO step: Lambda=-1.17847697D-02 EMin= 1.53307623D-02 Quartic linear search produced a step of 0.96620. Iteration 1 RMS(Cart)= 0.04637780 RMS(Int)= 0.07430808 Iteration 2 RMS(Cart)= 0.04223924 RMS(Int)= 0.02021799 Iteration 3 RMS(Cart)= 0.01249576 RMS(Int)= 0.01142779 Iteration 4 RMS(Cart)= 0.00033741 RMS(Int)= 0.01141804 Iteration 5 RMS(Cart)= 0.00000345 RMS(Int)= 0.01141804 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01141804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64674 -0.00052 0.00992 -0.00644 -0.00248 2.64426 R2 2.60804 -0.00040 -0.02687 0.02090 -0.00583 2.60221 R3 2.05013 -0.00086 -0.02689 0.01835 -0.00854 2.04159 R4 2.64634 -0.00041 0.01035 -0.00639 -0.00201 2.64433 R5 2.05285 -0.00051 -0.02435 0.01804 -0.00631 2.04653 R6 2.60839 -0.00050 -0.02762 0.02117 -0.00632 2.60207 R7 2.05014 -0.00086 -0.02701 0.01845 -0.00857 2.04157 R8 2.04966 -0.00016 -0.02747 0.02247 -0.00501 2.04465 R9 2.60319 -0.01006 -0.03154 -0.01573 -0.04126 2.56194 R10 2.04964 -0.00016 -0.02735 0.02238 -0.00497 2.04467 R11 2.60355 -0.01014 -0.03177 -0.01586 -0.04161 2.56194 R12 1.93952 -0.00392 0.04811 -0.05468 -0.00657 1.93295 A1 2.07800 -0.00055 -0.01582 0.01282 -0.00188 2.07612 A2 2.11540 0.00096 0.02034 -0.01044 0.00933 2.12474 A3 2.08977 -0.00041 -0.00454 -0.00241 -0.00756 2.08221 A4 2.09432 -0.00140 -0.00022 0.00175 -0.00356 2.09076 A5 2.09427 0.00071 0.00021 -0.00079 0.00193 2.09620 A6 2.09456 0.00069 -0.00002 -0.00082 0.00166 2.09622 A7 2.07797 -0.00054 -0.01578 0.01279 -0.00186 2.07611 A8 2.11563 0.00094 0.02030 -0.01057 0.00916 2.12479 A9 2.08957 -0.00040 -0.00454 -0.00225 -0.00740 2.08218 A10 2.13521 0.00293 0.03975 -0.00024 0.03254 2.16775 A11 2.11454 -0.00195 0.01957 -0.04731 -0.01492 2.09962 A12 2.03263 -0.00099 -0.06009 0.04832 -0.01850 2.01414 A13 2.13558 0.00290 0.03966 -0.00048 0.03220 2.16778 A14 2.11450 -0.00195 0.01943 -0.04718 -0.01494 2.09956 A15 2.03232 -0.00096 -0.05984 0.04842 -0.01816 2.01416 A16 2.08657 0.00639 -0.00764 0.06715 0.03542 2.12199 A17 1.97967 0.00155 0.11229 0.02434 0.08340 2.06307 A18 1.97962 0.00155 0.11193 0.02455 0.08322 2.06285 D1 0.02829 0.00073 0.02679 -0.01801 0.00982 0.03811 D2 -3.12199 0.00036 0.01973 0.00055 0.02002 -3.10196 D3 -3.11941 0.00077 0.02097 -0.02288 -0.00035 -3.11977 D4 0.01349 0.00040 0.01391 -0.00431 0.00985 0.02334 D5 -3.11978 0.00056 0.02126 -0.02854 -0.00537 -3.12515 D6 -0.02228 0.00015 -0.02178 -0.00608 -0.02653 -0.04881 D7 0.02784 0.00051 0.02699 -0.02372 0.00448 0.03232 D8 3.12533 0.00011 -0.01605 -0.00126 -0.01667 3.10866 D9 -0.02855 -0.00073 -0.02663 0.01813 -0.00952 -0.03807 D10 3.11937 -0.00077 -0.02083 0.02275 0.00037 3.11973 D11 3.12173 -0.00035 -0.01956 -0.00043 -0.01973 3.10200 D12 -0.01353 -0.00039 -0.01377 0.00419 -0.00984 -0.02338 D13 3.11986 -0.00056 -0.02106 0.02828 0.00530 3.12516 D14 0.02281 -0.00016 0.02146 0.00582 0.02593 0.04874 D15 -0.02796 -0.00051 -0.02676 0.02369 -0.00428 -0.03225 D16 -3.12502 -0.00012 0.01576 0.00124 0.01635 -3.10867 D17 -0.01668 0.00099 -0.01634 -0.03071 -0.04411 -0.06079 D18 -2.42606 -0.01192 -0.29559 -0.19117 -0.48892 -2.91498 D19 -3.11624 0.00126 0.02376 -0.05088 -0.02648 3.14046 D20 0.75757 -0.01165 -0.25549 -0.21135 -0.47129 0.28628 D21 0.01642 -0.00098 0.01650 0.03085 0.04442 0.06083 D22 2.42581 0.01192 0.29592 0.19123 0.48924 2.91505 D23 3.11641 -0.00127 -0.02413 0.05102 0.02628 -3.14049 D24 -0.75738 0.01164 0.25530 0.21140 0.47110 -0.28628 Item Value Threshold Converged? Maximum Force 0.011923 0.000450 NO RMS Force 0.004001 0.000300 NO Maximum Displacement 0.534691 0.001800 NO RMS Displacement 0.098196 0.001200 NO Predicted change in Energy=-1.578240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903478 1.205103 0.002667 2 6 0 0.495337 1.203269 0.038710 3 6 0 1.193344 2.415528 0.002545 4 6 0 0.483961 3.589921 -0.114031 5 6 0 -1.565730 2.406780 -0.113965 6 1 0 -1.474377 0.289068 0.048956 7 1 0 1.036073 0.266519 0.092998 8 1 0 2.272097 2.451832 0.048765 9 1 0 0.934827 4.573257 -0.135391 10 1 0 -2.642752 2.508157 -0.135241 11 7 0 -0.871458 3.571040 -0.135356 12 1 0 -1.362326 4.421180 -0.422722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399280 0.000000 3 C 2.421113 1.399319 0.000000 4 C 2.761514 2.391561 1.376957 0.000000 5 C 1.377029 2.391599 2.761546 2.366655 0.000000 6 H 1.080365 2.171553 3.411850 3.841521 2.125933 7 H 2.156607 1.082978 2.156654 3.375305 3.375341 8 H 3.411852 2.171609 1.080353 2.125835 3.841539 9 H 3.839647 3.402981 2.177533 1.081983 3.308605 10 H 2.177623 3.403027 3.839687 3.308625 1.081992 11 N 2.370176 2.739483 2.370154 1.355718 1.355719 12 H 3.276378 3.744167 3.276421 2.048184 2.048051 6 7 8 9 10 6 H 0.000000 7 H 2.510937 0.000000 8 H 4.325923 2.511036 0.000000 9 H 4.918590 4.313978 2.514487 0.000000 10 H 2.514634 4.314022 4.918614 4.130824 0.000000 11 N 3.341979 3.822391 3.341925 2.065697 2.065721 12 H 4.160455 4.824882 4.160488 2.320043 2.319870 11 12 11 N 0.000000 12 H 1.022873 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716384 1.210685 -0.006086 2 6 0 1.418201 0.000277 0.012668 3 6 0 0.716820 -1.210428 -0.006061 4 6 0 -0.659843 -1.183449 0.003040 5 6 0 -0.660341 1.183206 0.003063 6 1 0 1.226191 2.163178 -0.012531 7 1 0 2.500754 0.000492 0.043010 8 1 0 1.226931 -2.162745 -0.012518 9 1 0 -1.285652 -2.065654 -0.024602 10 1 0 -1.286503 2.065170 -0.024594 11 7 0 -1.320991 -0.000261 -0.027292 12 1 0 -2.322111 -0.000358 0.182536 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8186519 5.6462894 2.8671898 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.1381188415 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.81D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001057 0.000265 Ang= -0.12 deg. 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 canonical form, NReq=27364700. 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) = -248.665388026 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004113445 -0.001621934 -0.000317636 2 6 -0.000663132 0.001185094 0.000478219 3 6 -0.000650762 -0.004436090 -0.000306222 4 6 -0.004304599 0.011197574 0.006161872 5 6 -0.007497487 0.009277112 0.006178130 6 1 -0.000817799 -0.002133941 -0.000328238 7 1 0.000775062 -0.001339632 0.001044316 8 1 0.002265480 -0.000365687 -0.000328934 9 1 0.002622985 0.000205876 -0.002425992 10 1 -0.001483284 -0.002170697 -0.002427566 11 7 0.004526787 -0.007902256 -0.017757792 12 1 0.001113303 -0.001895419 0.010029844 ------------------------------------------------------------------- Cartesian Forces: Max 0.017757792 RMS 0.005130955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005283253 RMS 0.002212975 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.58D-02 DEPred=-1.58D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-01 DXNew= 8.4853D-01 2.9293D+00 Trust test= 9.99D-01 RLast= 9.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01516 0.01929 0.01962 0.02071 0.02108 Eigenvalues --- 0.02154 0.02156 0.02157 0.02320 0.15421 Eigenvalues --- 0.15972 0.15987 0.15998 0.16000 0.16139 Eigenvalues --- 0.21974 0.21993 0.23493 0.33719 0.33720 Eigenvalues --- 0.33723 0.33732 0.34248 0.40985 0.42068 Eigenvalues --- 0.45588 0.46449 0.46468 0.46816 0.51701 RFO step: Lambda=-2.30582294D-03 EMin= 1.51591013D-02 Quartic linear search produced a step of 0.38062. Iteration 1 RMS(Cart)= 0.03522194 RMS(Int)= 0.01269507 Iteration 2 RMS(Cart)= 0.00739288 RMS(Int)= 0.00602171 Iteration 3 RMS(Cart)= 0.00011234 RMS(Int)= 0.00601969 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00601969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64426 0.00030 -0.00094 0.00184 -0.00222 2.64204 R2 2.60221 0.00497 -0.00222 0.01392 0.01176 2.61396 R3 2.04159 0.00223 -0.00325 0.00894 0.00569 2.04728 R4 2.64433 0.00027 -0.00076 0.00170 -0.00219 2.64214 R5 2.04653 0.00160 -0.00240 0.00602 0.00362 2.05015 R6 2.60207 0.00502 -0.00240 0.01418 0.01183 2.61390 R7 2.04157 0.00224 -0.00326 0.00897 0.00571 2.04728 R8 2.04465 0.00133 -0.00191 0.00432 0.00241 2.04706 R9 2.56194 -0.00008 -0.01570 0.00786 -0.00467 2.55726 R10 2.04467 0.00132 -0.00189 0.00429 0.00240 2.04706 R11 2.56194 -0.00008 -0.01584 0.00792 -0.00475 2.55718 R12 1.93295 -0.00493 -0.00250 -0.00848 -0.01098 1.92197 A1 2.07612 0.00057 -0.00071 0.00330 0.00304 2.07916 A2 2.12474 -0.00070 0.00355 -0.00624 -0.00295 2.12178 A3 2.08221 0.00013 -0.00288 0.00317 0.00002 2.08224 A4 2.09076 0.00082 -0.00135 0.00772 0.00367 2.09444 A5 2.09620 -0.00041 0.00073 -0.00387 -0.00180 2.09440 A6 2.09622 -0.00041 0.00063 -0.00385 -0.00187 2.09435 A7 2.07611 0.00057 -0.00071 0.00331 0.00305 2.07917 A8 2.12479 -0.00070 0.00349 -0.00626 -0.00305 2.12174 A9 2.08218 0.00014 -0.00282 0.00318 0.00010 2.08227 A10 2.16775 -0.00044 0.01239 -0.01102 -0.00264 2.16511 A11 2.09962 -0.00358 -0.00568 -0.01761 -0.01715 2.08247 A12 2.01414 0.00408 -0.00704 0.03251 0.02146 2.03560 A13 2.16778 -0.00045 0.01226 -0.01099 -0.00274 2.16504 A14 2.09956 -0.00356 -0.00569 -0.01752 -0.01707 2.08249 A15 2.01416 0.00408 -0.00691 0.03241 0.02149 2.03565 A16 2.12199 0.00528 0.01348 0.02665 0.02654 2.14853 A17 2.06307 -0.00197 0.03174 0.00062 0.00427 2.06734 A18 2.06285 -0.00194 0.03168 0.00088 0.00446 2.06730 D1 0.03811 -0.00043 0.00374 -0.03400 -0.03047 0.00764 D2 -3.10196 -0.00059 0.00762 -0.03783 -0.03012 -3.13208 D3 -3.11977 -0.00011 -0.00013 -0.01676 -0.01728 -3.13704 D4 0.02334 -0.00027 0.00375 -0.02059 -0.01692 0.00642 D5 -3.12515 -0.00013 -0.00205 -0.01417 -0.01624 -3.14139 D6 -0.04881 0.00116 -0.01010 0.06271 0.05194 0.00313 D7 0.03232 -0.00044 0.00171 -0.03089 -0.02910 0.00322 D8 3.10866 0.00085 -0.00635 0.04599 0.03908 -3.13545 D9 -0.03807 0.00043 -0.00362 0.03387 0.03046 -0.00761 D10 3.11973 0.00011 0.00014 0.01676 0.01729 3.13702 D11 3.10200 0.00059 -0.00751 0.03770 0.03010 3.13211 D12 -0.02338 0.00027 -0.00375 0.02059 0.01693 -0.00644 D13 3.12516 0.00013 0.00202 0.01412 0.01617 3.14133 D14 0.04874 -0.00116 0.00987 -0.06245 -0.05191 -0.00317 D15 -0.03225 0.00044 -0.00163 0.03072 0.02901 -0.00324 D16 -3.10867 -0.00085 0.00622 -0.04586 -0.03907 3.13545 D17 -0.06079 0.00161 -0.01679 0.09169 0.07543 0.01463 D18 -2.91498 -0.00347 -0.18609 -0.02026 -0.20620 -3.12117 D19 3.14046 0.00057 -0.01008 0.02298 0.01306 -3.12966 D20 0.28628 -0.00452 -0.17938 -0.08897 -0.26856 0.01772 D21 0.06083 -0.00162 0.01691 -0.09182 -0.07544 -0.01461 D22 2.91505 0.00347 0.18621 0.02007 0.20615 3.12120 D23 -3.14049 -0.00057 0.01000 -0.02283 -0.01299 3.12970 D24 -0.28628 0.00452 0.17931 0.08907 0.26860 -0.01768 Item Value Threshold Converged? Maximum Force 0.005283 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.237976 0.001800 NO RMS Displacement 0.041314 0.001200 NO Predicted change in Energy=-2.827545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903458 1.204510 -0.004036 2 6 0 0.493505 1.206420 0.052436 3 6 0 1.193842 2.415213 -0.004161 4 6 0 0.486843 3.597922 -0.125180 5 6 0 -1.574057 2.408264 -0.125087 6 1 0 -1.471696 0.283261 0.041912 7 1 0 1.034207 0.269807 0.138421 8 1 0 2.275794 2.446499 0.041715 9 1 0 0.947069 4.577245 -0.175848 10 1 0 -2.652284 2.499436 -0.175717 11 7 0 -0.864289 3.558573 -0.189729 12 1 0 -1.369957 4.434505 -0.296791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398105 0.000000 3 C 2.421666 1.398161 0.000000 4 C 2.770566 2.398098 1.383218 0.000000 5 C 1.383250 2.398073 2.770548 2.379621 0.000000 6 H 1.083376 2.171255 3.413566 3.853670 2.134011 7 H 2.156040 1.084895 2.156056 3.383111 3.383116 8 H 3.413542 2.171282 1.083376 2.134004 3.853652 9 H 3.850885 3.408855 2.182832 1.083259 3.326129 10 H 2.182820 3.408802 3.850872 3.326161 1.083259 11 N 2.361701 2.726696 2.361696 1.353245 1.353204 12 H 3.276614 3.743659 3.276620 2.043778 2.043720 6 7 8 9 10 6 H 0.000000 7 H 2.507797 0.000000 8 H 4.327041 2.507764 0.000000 9 H 4.933167 4.319766 2.520500 0.000000 10 H 2.520432 4.319739 4.933157 4.156037 0.000000 11 N 3.339202 3.811555 3.339221 2.078197 2.078195 12 H 4.166281 4.828470 4.166323 2.324567 2.324547 11 12 11 N 0.000000 12 H 1.017064 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717273 1.210684 -0.001978 2 6 0 1.416041 -0.000263 0.003414 3 6 0 0.716767 -1.210982 -0.001959 4 6 0 -0.666287 -1.189690 -0.003409 5 6 0 -0.665821 1.189931 -0.003401 6 1 0 1.233282 2.163280 -0.002212 7 1 0 2.500889 -0.000507 0.013527 8 1 0 1.232439 -2.163761 -0.002199 9 1 0 -1.286587 -2.077754 -0.007705 10 1 0 -1.285710 2.078282 -0.007654 11 7 0 -1.310655 0.000270 0.004144 12 1 0 -2.327575 0.000495 0.021228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7888144 5.6615313 2.8622819 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.0004564473 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.60D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000030 0.000195 Ang= -0.02 deg. 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 canonical form, NReq=27364700. 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) = -248.668041085 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571081 -0.000257532 0.000105626 2 6 0.000115307 -0.000139255 -0.000169640 3 6 0.000499666 0.000326213 0.000111669 4 6 -0.001208017 0.001134314 -0.000665883 5 6 -0.000381713 0.001577351 -0.000663372 6 1 0.000108460 -0.000219730 0.000118313 7 1 0.000107428 -0.000189608 0.000270895 8 1 0.000135981 -0.000201495 0.000117397 9 1 0.000344744 -0.000159247 -0.000259615 10 1 -0.000034342 -0.000372531 -0.000258608 11 7 0.000801199 -0.001362498 0.000558645 12 1 0.000082368 -0.000135985 0.000734573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577351 RMS 0.000556735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825919 RMS 0.000290863 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 Update second derivatives using D2CorX and points 3 4 DE= -2.65D-03 DEPred=-2.83D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 1.4270D+00 1.5278D+00 Trust test= 9.38D-01 RLast= 5.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01460 0.01954 0.02067 0.02070 0.02123 Eigenvalues --- 0.02154 0.02155 0.02183 0.02334 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16165 Eigenvalues --- 0.22000 0.22001 0.23658 0.33717 0.33720 Eigenvalues --- 0.33723 0.33730 0.34352 0.40951 0.42116 Eigenvalues --- 0.45641 0.46456 0.46468 0.46757 0.51897 RFO step: Lambda=-6.37097665D-05 EMin= 1.46045761D-02 Quartic linear search produced a step of 0.05783. Iteration 1 RMS(Cart)= 0.00899066 RMS(Int)= 0.00017781 Iteration 2 RMS(Cart)= 0.00008000 RMS(Int)= 0.00016513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64204 0.00050 -0.00013 0.00123 0.00103 2.64307 R2 2.61396 0.00041 0.00068 0.00036 0.00104 2.61500 R3 2.04728 0.00013 0.00033 -0.00007 0.00026 2.04755 R4 2.64214 0.00047 -0.00013 0.00116 0.00096 2.64310 R5 2.05015 0.00024 0.00021 0.00033 0.00054 2.05069 R6 2.61390 0.00043 0.00068 0.00038 0.00106 2.61497 R7 2.04728 0.00013 0.00033 -0.00007 0.00026 2.04755 R8 2.04706 0.00001 0.00014 -0.00040 -0.00026 2.04680 R9 2.55726 -0.00052 -0.00027 -0.00149 -0.00168 2.55558 R10 2.04706 0.00001 0.00014 -0.00040 -0.00026 2.04680 R11 2.55718 -0.00050 -0.00027 -0.00145 -0.00164 2.55554 R12 1.92197 -0.00024 -0.00063 0.00035 -0.00028 1.92169 A1 2.07916 -0.00018 0.00018 -0.00080 -0.00064 2.07852 A2 2.12178 -0.00013 -0.00017 -0.00085 -0.00102 2.12076 A3 2.08224 0.00031 0.00000 0.00166 0.00166 2.08390 A4 2.09444 0.00005 0.00021 0.00061 0.00073 2.09517 A5 2.09440 -0.00003 -0.00010 -0.00032 -0.00038 2.09403 A6 2.09435 -0.00003 -0.00011 -0.00029 -0.00036 2.09399 A7 2.07917 -0.00018 0.00018 -0.00080 -0.00064 2.07853 A8 2.12174 -0.00013 -0.00018 -0.00083 -0.00101 2.12074 A9 2.08227 0.00031 0.00001 0.00164 0.00165 2.08392 A10 2.16511 -0.00024 -0.00015 -0.00124 -0.00150 2.16361 A11 2.08247 -0.00026 -0.00099 -0.00047 -0.00137 2.08110 A12 2.03560 0.00050 0.00124 0.00174 0.00287 2.03847 A13 2.16504 -0.00023 -0.00016 -0.00120 -0.00147 2.16357 A14 2.08249 -0.00026 -0.00099 -0.00049 -0.00138 2.08111 A15 2.03565 0.00049 0.00124 0.00171 0.00284 2.03850 A16 2.14853 0.00083 0.00153 0.00229 0.00338 2.15191 A17 2.06734 -0.00042 0.00025 -0.00119 -0.00170 2.06563 A18 2.06730 -0.00041 0.00026 -0.00116 -0.00166 2.06564 D1 0.00764 -0.00012 -0.00176 -0.00555 -0.00731 0.00032 D2 -3.13208 -0.00016 -0.00174 -0.00660 -0.00834 -3.14043 D3 -3.13704 -0.00003 -0.00100 -0.00213 -0.00314 -3.14018 D4 0.00642 -0.00007 -0.00098 -0.00318 -0.00416 0.00226 D5 -3.14139 0.00002 -0.00094 0.00119 0.00026 -3.14114 D6 0.00313 -0.00013 0.00300 -0.00946 -0.00647 -0.00334 D7 0.00322 -0.00006 -0.00168 -0.00215 -0.00383 -0.00061 D8 -3.13545 -0.00021 0.00226 -0.01280 -0.01055 3.13719 D9 -0.00761 0.00012 0.00176 0.00552 0.00728 -0.00033 D10 3.13702 0.00003 0.00100 0.00214 0.00315 3.14017 D11 3.13211 0.00015 0.00174 0.00657 0.00831 3.14042 D12 -0.00644 0.00007 0.00098 0.00320 0.00418 -0.00227 D13 3.14133 -0.00002 0.00094 -0.00113 -0.00020 3.14113 D14 -0.00317 0.00013 -0.00300 0.00952 0.00654 0.00336 D15 -0.00324 0.00006 0.00168 0.00216 0.00384 0.00060 D16 3.13545 0.00021 -0.00226 0.01282 0.01057 -3.13717 D17 0.01463 -0.00039 0.00436 -0.02572 -0.02135 -0.00672 D18 -3.12117 -0.00037 -0.01192 -0.01516 -0.02708 3.13493 D19 -3.12966 -0.00025 0.00076 -0.01585 -0.01509 3.13843 D20 0.01772 -0.00023 -0.01553 -0.00529 -0.02082 -0.00310 D21 -0.01461 0.00039 -0.00436 0.02569 0.02131 0.00670 D22 3.12120 0.00037 0.01192 0.01513 0.02704 -3.13495 D23 3.12970 0.00025 -0.00075 0.01582 0.01507 -3.13842 D24 -0.01768 0.00023 0.01553 0.00526 0.02080 0.00312 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.048442 0.001800 NO RMS Displacement 0.008990 0.001200 NO Predicted change in Energy=-3.955249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904205 1.204364 -0.007428 2 6 0 0.493044 1.207245 0.055097 3 6 0 1.194331 2.415778 -0.007525 4 6 0 0.486848 3.598517 -0.131811 5 6 0 -1.574592 2.408540 -0.131703 6 1 0 -1.471314 0.282343 0.040218 7 1 0 1.033449 0.271141 0.151470 8 1 0 2.276386 2.445725 0.040055 9 1 0 0.948413 4.576820 -0.186880 10 1 0 -2.652605 2.498078 -0.186705 11 7 0 -0.863818 3.557754 -0.185696 12 1 0 -1.370417 4.435348 -0.271156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398650 0.000000 3 C 2.423093 1.398670 0.000000 4 C 2.771726 2.398573 1.383781 0.000000 5 C 1.383801 2.398567 2.771716 2.380248 0.000000 6 H 1.083515 2.171259 3.414599 3.854997 2.135635 7 H 2.156538 1.085180 2.156532 3.383851 3.383864 8 H 3.414585 2.171259 1.083515 2.135629 3.854986 9 H 3.851993 3.408804 2.182371 1.083121 3.327166 10 H 2.182370 3.408786 3.851986 3.327183 1.083123 11 N 2.360478 2.724693 2.360473 1.352356 1.352334 12 H 3.275083 3.741601 3.275072 2.041847 2.041834 6 7 8 9 10 6 H 0.000000 7 H 2.507257 0.000000 8 H 4.327294 2.507213 0.000000 9 H 4.934489 4.319789 2.521226 0.000000 10 H 2.521195 4.319792 4.934482 4.157944 0.000000 11 N 3.338923 3.809872 3.338931 2.079105 2.079104 12 H 4.165884 4.826780 4.165889 2.324670 2.324684 11 12 11 N 0.000000 12 H 1.016916 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716857 1.211490 0.000051 2 6 0 1.415618 -0.000101 -0.000540 3 6 0 0.716659 -1.211602 0.000047 4 6 0 -0.666954 -1.190079 0.001617 5 6 0 -0.666779 1.190169 0.001607 6 1 0 1.234126 2.163559 -0.001688 7 1 0 2.500798 -0.000207 -0.000662 8 1 0 1.233808 -2.163735 -0.001704 9 1 0 -1.285987 -2.078869 0.001750 10 1 0 -1.285650 2.079074 0.001749 11 7 0 -1.309075 0.000105 -0.001423 12 1 0 -2.325979 0.000179 -0.006177 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7843685 5.6653977 2.8621372 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9985743860 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.62D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000062 Ang= -0.01 deg. 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 canonical form, NReq=27364700. 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) = -248.668069869 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152030 -0.000015745 -0.000141572 2 6 0.000015126 -0.000006155 -0.000012215 3 6 0.000090576 0.000105557 -0.000140832 4 6 -0.000109773 0.000044135 0.000509132 5 6 0.000014609 0.000096045 0.000507812 6 1 0.000068975 -0.000074410 -0.000125684 7 1 0.000015034 -0.000029524 0.000104461 8 1 0.000030474 -0.000095101 -0.000126212 9 1 0.000095256 0.000053025 0.000035955 10 1 -0.000092609 -0.000053382 0.000036591 11 7 -0.000006309 0.000029181 -0.000431265 12 1 0.000030672 -0.000053625 -0.000216170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509132 RMS 0.000162523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200494 RMS 0.000076843 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 3 4 5 DE= -2.88D-05 DEPred=-3.96D-05 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 2.4000D+00 1.9884D-01 Trust test= 7.28D-01 RLast= 6.63D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.01486 0.01954 0.02070 0.02081 0.02126 Eigenvalues --- 0.02154 0.02155 0.02319 0.02765 0.15657 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16102 Eigenvalues --- 0.21879 0.22000 0.23516 0.33714 0.33721 Eigenvalues --- 0.33722 0.33740 0.34311 0.40867 0.42124 Eigenvalues --- 0.45533 0.46455 0.46468 0.46689 0.51773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.50472322D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78364 0.21636 Iteration 1 RMS(Cart)= 0.00182911 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64307 0.00006 -0.00022 0.00042 0.00019 2.64326 R2 2.61500 0.00004 -0.00023 0.00025 0.00002 2.61503 R3 2.04755 0.00002 -0.00006 0.00010 0.00004 2.04759 R4 2.64310 0.00005 -0.00021 0.00038 0.00017 2.64328 R5 2.05069 0.00004 -0.00012 0.00024 0.00012 2.05081 R6 2.61497 0.00005 -0.00023 0.00027 0.00004 2.61501 R7 2.04755 0.00002 -0.00006 0.00010 0.00004 2.04759 R8 2.04680 0.00009 0.00006 0.00015 0.00021 2.04701 R9 2.55558 0.00009 0.00036 -0.00016 0.00020 2.55578 R10 2.04680 0.00009 0.00006 0.00015 0.00021 2.04701 R11 2.55554 0.00010 0.00036 -0.00014 0.00022 2.55576 R12 1.92169 -0.00004 0.00006 -0.00008 -0.00002 1.92168 A1 2.07852 -0.00002 0.00014 -0.00026 -0.00011 2.07841 A2 2.12076 -0.00008 0.00022 -0.00067 -0.00045 2.12032 A3 2.08390 0.00010 -0.00036 0.00092 0.00056 2.08446 A4 2.09517 0.00004 -0.00016 0.00034 0.00018 2.09535 A5 2.09403 -0.00002 0.00008 -0.00018 -0.00010 2.09393 A6 2.09399 -0.00002 0.00008 -0.00016 -0.00008 2.09391 A7 2.07853 -0.00002 0.00014 -0.00026 -0.00012 2.07841 A8 2.12074 -0.00008 0.00022 -0.00065 -0.00043 2.12030 A9 2.08392 0.00010 -0.00036 0.00091 0.00055 2.08447 A10 2.16361 -0.00006 0.00033 -0.00069 -0.00037 2.16324 A11 2.08110 -0.00001 0.00030 -0.00029 0.00001 2.08112 A12 2.03847 0.00007 -0.00062 0.00098 0.00036 2.03883 A13 2.16357 -0.00006 0.00032 -0.00066 -0.00035 2.16322 A14 2.08111 -0.00001 0.00030 -0.00029 0.00001 2.08112 A15 2.03850 0.00007 -0.00061 0.00096 0.00035 2.03884 A16 2.15191 0.00001 -0.00073 0.00077 0.00004 2.15196 A17 2.06563 -0.00001 0.00037 -0.00039 -0.00002 2.06561 A18 2.06564 -0.00001 0.00036 -0.00038 -0.00002 2.06562 D1 0.00032 -0.00002 0.00158 -0.00193 -0.00035 -0.00003 D2 -3.14043 -0.00003 0.00181 -0.00293 -0.00113 -3.14155 D3 -3.14018 -0.00005 0.00068 -0.00191 -0.00123 -3.14141 D4 0.00226 -0.00006 0.00090 -0.00291 -0.00201 0.00025 D5 -3.14114 -0.00003 -0.00006 -0.00073 -0.00079 3.14126 D6 -0.00334 0.00011 0.00140 0.00226 0.00365 0.00031 D7 -0.00061 0.00000 0.00083 -0.00076 0.00007 -0.00054 D8 3.13719 0.00013 0.00228 0.00223 0.00451 -3.14149 D9 -0.00033 0.00002 -0.00158 0.00194 0.00037 0.00003 D10 3.14017 0.00005 -0.00068 0.00192 0.00124 3.14141 D11 3.14042 0.00003 -0.00180 0.00294 0.00114 3.14156 D12 -0.00227 0.00006 -0.00090 0.00292 0.00202 -0.00025 D13 3.14113 0.00003 0.00004 0.00076 0.00080 -3.14125 D14 0.00336 -0.00011 -0.00141 -0.00227 -0.00368 -0.00032 D15 0.00060 0.00000 -0.00083 0.00078 -0.00005 0.00055 D16 -3.13717 -0.00013 -0.00229 -0.00226 -0.00454 3.14148 D17 -0.00672 0.00020 0.00462 0.00274 0.00736 0.00064 D18 3.13493 0.00016 0.00586 0.00015 0.00601 3.14095 D19 3.13843 0.00007 0.00327 -0.00008 0.00319 -3.14157 D20 -0.00310 0.00003 0.00450 -0.00266 0.00184 -0.00126 D21 0.00670 -0.00020 -0.00461 -0.00273 -0.00734 -0.00064 D22 -3.13495 -0.00016 -0.00585 -0.00014 -0.00600 -3.14094 D23 -3.13842 -0.00007 -0.00326 0.00005 -0.00321 3.14156 D24 0.00312 -0.00003 -0.00450 0.00263 -0.00187 0.00125 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.009507 0.001800 NO RMS Displacement 0.001829 0.001200 NO Predicted change in Energy=-4.136807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904405 1.204414 -0.007037 2 6 0 0.492978 1.207368 0.054785 3 6 0 1.194389 2.415972 -0.007135 4 6 0 0.486781 3.598851 -0.129602 5 6 0 -1.574850 2.408756 -0.129511 6 1 0 -1.470956 0.281944 0.039009 7 1 0 1.033421 0.271177 0.150809 8 1 0 2.276555 2.445224 0.038832 9 1 0 0.948729 4.577092 -0.184718 10 1 0 -2.653000 2.497946 -0.184550 11 7 0 -0.863849 3.557810 -0.186760 12 1 0 -1.370273 4.435099 -0.276187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398752 0.000000 3 C 2.423387 1.398762 0.000000 4 C 2.771957 2.398589 1.383803 0.000000 5 C 1.383813 2.398586 2.771951 2.380473 0.000000 6 H 1.083537 2.171105 3.414713 3.855261 2.136007 7 H 2.156621 1.085243 2.156618 3.383912 3.383918 8 H 3.414706 2.171103 1.083537 2.136005 3.855255 9 H 3.852354 3.408829 2.182275 1.083231 3.327639 10 H 2.182274 3.408819 3.852349 3.327647 1.083231 11 N 2.360596 2.724683 2.360593 1.352462 1.352451 12 H 3.275179 3.741590 3.275172 2.041923 2.041918 6 7 8 9 10 6 H 0.000000 7 H 2.506895 0.000000 8 H 4.327080 2.506870 0.000000 9 H 4.934899 4.319798 2.521499 0.000000 10 H 2.521482 4.319799 4.934895 4.158761 0.000000 11 N 3.339289 3.809926 3.339292 2.079514 2.079514 12 H 4.166315 4.826833 4.166317 2.325145 2.325155 11 12 11 N 0.000000 12 H 1.016907 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716807 1.211660 -0.000003 2 6 0 1.415546 -0.000063 0.000034 3 6 0 0.716686 -1.211727 -0.000001 4 6 0 -0.666949 -1.190208 -0.000110 5 6 0 -0.666841 1.190265 -0.000107 6 1 0 1.234571 2.163486 -0.000146 7 1 0 2.500789 -0.000125 0.000152 8 1 0 1.234376 -2.163594 -0.000141 9 1 0 -1.285715 -2.079319 0.000159 10 1 0 -1.285510 2.079443 0.000157 11 7 0 -1.309138 0.000064 0.000200 12 1 0 -2.326044 0.000108 -0.000463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832218 5.6652737 2.8618201 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9866509462 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27364700. 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) = -248.668073954 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006608 0.000009845 0.000019148 2 6 0.000000938 0.000007312 -0.000006450 3 6 -0.000004115 0.000001946 0.000020122 4 6 -0.000067456 0.000012179 -0.000066934 5 6 0.000021928 0.000054489 -0.000064988 6 1 0.000024500 -0.000018283 -0.000004701 7 1 -0.000001115 0.000000183 0.000003820 8 1 0.000003645 -0.000029267 -0.000004623 9 1 0.000013221 0.000005395 0.000020216 10 1 -0.000010912 -0.000007485 0.000019745 11 7 0.000006329 -0.000001555 0.000095041 12 1 0.000019644 -0.000034757 -0.000030398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095041 RMS 0.000030053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037095 RMS 0.000014684 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.08D-06 DEPred=-4.14D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 2.4000D+00 5.1312D-02 Trust test= 9.87D-01 RLast= 1.71D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01551 0.01954 0.02051 0.02070 0.02137 Eigenvalues --- 0.02149 0.02155 0.02281 0.02951 0.15051 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16131 Eigenvalues --- 0.21844 0.22000 0.23535 0.33714 0.33720 Eigenvalues --- 0.33722 0.33735 0.34305 0.40718 0.42125 Eigenvalues --- 0.45746 0.46455 0.46468 0.46682 0.51670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.13895443D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96409 0.02690 0.00901 Iteration 1 RMS(Cart)= 0.00015944 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64326 -0.00002 -0.00002 -0.00001 -0.00003 2.64323 R2 2.61503 0.00002 -0.00001 0.00003 0.00002 2.61505 R3 2.04759 0.00000 0.00000 0.00001 0.00000 2.04759 R4 2.64328 -0.00003 -0.00001 -0.00002 -0.00004 2.64324 R5 2.05081 0.00000 -0.00001 0.00001 0.00000 2.05081 R6 2.61501 0.00002 -0.00001 0.00004 0.00003 2.61504 R7 2.04759 0.00000 0.00000 0.00001 0.00000 2.04759 R8 2.04701 0.00001 -0.00001 0.00003 0.00003 2.04704 R9 2.55578 -0.00003 0.00001 -0.00006 -0.00005 2.55573 R10 2.04701 0.00001 -0.00001 0.00003 0.00003 2.04704 R11 2.55576 -0.00003 0.00001 -0.00004 -0.00004 2.55573 R12 1.92168 -0.00004 0.00000 -0.00005 -0.00005 1.92162 A1 2.07841 0.00000 0.00001 -0.00002 -0.00001 2.07840 A2 2.12032 -0.00003 0.00003 -0.00022 -0.00019 2.12013 A3 2.08446 0.00003 -0.00004 0.00024 0.00020 2.08466 A4 2.09535 0.00000 -0.00001 0.00003 0.00002 2.09537 A5 2.09393 0.00000 0.00001 -0.00002 -0.00001 2.09391 A6 2.09391 0.00000 0.00001 -0.00001 0.00000 2.09390 A7 2.07841 0.00000 0.00001 -0.00002 -0.00001 2.07840 A8 2.12030 -0.00003 0.00002 -0.00021 -0.00018 2.12012 A9 2.08447 0.00003 -0.00003 0.00023 0.00019 2.08466 A10 2.16324 -0.00001 0.00003 -0.00009 -0.00007 2.16317 A11 2.08112 0.00000 0.00001 -0.00002 0.00000 2.08111 A12 2.03883 0.00001 -0.00004 0.00011 0.00007 2.03890 A13 2.16322 -0.00001 0.00003 -0.00008 -0.00006 2.16317 A14 2.08112 0.00000 0.00001 -0.00002 -0.00001 2.08112 A15 2.03884 0.00001 -0.00004 0.00010 0.00006 2.03890 A16 2.15196 0.00001 -0.00003 0.00005 0.00002 2.15197 A17 2.06561 0.00000 0.00002 -0.00002 -0.00001 2.06560 A18 2.06562 0.00000 0.00002 -0.00003 -0.00001 2.06561 D1 -0.00003 0.00000 0.00008 -0.00002 0.00006 0.00004 D2 -3.14155 0.00000 0.00012 -0.00012 0.00000 -3.14155 D3 -3.14141 0.00000 0.00007 -0.00019 -0.00012 -3.14152 D4 0.00025 0.00000 0.00011 -0.00029 -0.00018 0.00007 D5 3.14126 0.00001 0.00003 0.00033 0.00035 -3.14157 D6 0.00031 -0.00001 -0.00007 -0.00020 -0.00028 0.00004 D7 -0.00054 0.00001 0.00003 0.00050 0.00053 -0.00001 D8 -3.14149 0.00000 -0.00007 -0.00004 -0.00010 -3.14159 D9 0.00003 0.00000 -0.00008 0.00001 -0.00007 -0.00004 D10 3.14141 0.00000 -0.00007 0.00018 0.00011 3.14152 D11 3.14156 0.00000 -0.00012 0.00011 -0.00001 3.14155 D12 -0.00025 0.00000 -0.00011 0.00028 0.00017 -0.00007 D13 -3.14125 -0.00001 -0.00003 -0.00033 -0.00036 3.14157 D14 -0.00032 0.00001 0.00007 0.00022 0.00029 -0.00003 D15 0.00055 -0.00001 -0.00003 -0.00050 -0.00054 0.00001 D16 3.14148 0.00000 0.00007 0.00005 0.00011 3.14159 D17 0.00064 -0.00002 -0.00007 -0.00046 -0.00053 0.00011 D18 3.14095 0.00001 0.00003 0.00048 0.00051 3.14146 D19 -3.14157 0.00000 0.00002 0.00005 0.00007 -3.14149 D20 -0.00126 0.00002 0.00012 0.00099 0.00111 -0.00015 D21 -0.00064 0.00002 0.00007 0.00045 0.00052 -0.00011 D22 -3.14094 -0.00001 -0.00003 -0.00049 -0.00052 -3.14146 D23 3.14156 0.00000 -0.00002 -0.00004 -0.00006 3.14149 D24 0.00125 -0.00002 -0.00012 -0.00098 -0.00110 0.00015 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-6.434107D-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) 1.3838 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3838 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3525 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,11) 1.3525 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.084 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4853 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.4307 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0548 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9732 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.972 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0843 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4843 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.4314 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9445 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2393 -DE/DX = 0.0 ! ! A12 A(9,4,11) 116.8162 -DE/DX = 0.0 ! ! A13 A(1,5,10) 123.9434 -DE/DX = 0.0 ! ! A14 A(1,5,11) 119.2396 -DE/DX = 0.0 ! ! A15 A(10,5,11) 116.817 -DE/DX = 0.0 ! ! A16 A(4,11,5) 123.298 -DE/DX = 0.0 ! ! A17 A(4,11,12) 118.3507 -DE/DX = 0.0 ! ! A18 A(5,11,12) 118.3512 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0016 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -179.9978 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.9895 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0143 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -180.0191 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 0.018 -DE/DX = 0.0 ! ! D7 D(6,1,5,10) -0.0309 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -179.9938 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0018 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9897 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 179.998 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0141 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0194 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -0.0185 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 0.0312 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 179.9934 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) 0.0368 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) 179.963 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) -179.9984 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) -0.0722 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) -0.0365 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) -179.9628 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) 179.9979 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) 0.0717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904405 1.204414 -0.007037 2 6 0 0.492978 1.207368 0.054785 3 6 0 1.194389 2.415972 -0.007135 4 6 0 0.486781 3.598851 -0.129602 5 6 0 -1.574850 2.408756 -0.129511 6 1 0 -1.470956 0.281944 0.039009 7 1 0 1.033421 0.271177 0.150809 8 1 0 2.276555 2.445224 0.038832 9 1 0 0.948729 4.577092 -0.184718 10 1 0 -2.653000 2.497946 -0.184550 11 7 0 -0.863849 3.557810 -0.186760 12 1 0 -1.370273 4.435099 -0.276187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398752 0.000000 3 C 2.423387 1.398762 0.000000 4 C 2.771957 2.398589 1.383803 0.000000 5 C 1.383813 2.398586 2.771951 2.380473 0.000000 6 H 1.083537 2.171105 3.414713 3.855261 2.136007 7 H 2.156621 1.085243 2.156618 3.383912 3.383918 8 H 3.414706 2.171103 1.083537 2.136005 3.855255 9 H 3.852354 3.408829 2.182275 1.083231 3.327639 10 H 2.182274 3.408819 3.852349 3.327647 1.083231 11 N 2.360596 2.724683 2.360593 1.352462 1.352451 12 H 3.275179 3.741590 3.275172 2.041923 2.041918 6 7 8 9 10 6 H 0.000000 7 H 2.506895 0.000000 8 H 4.327080 2.506870 0.000000 9 H 4.934899 4.319798 2.521499 0.000000 10 H 2.521482 4.319799 4.934895 4.158761 0.000000 11 N 3.339289 3.809926 3.339292 2.079514 2.079514 12 H 4.166315 4.826833 4.166317 2.325145 2.325155 11 12 11 N 0.000000 12 H 1.016907 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716807 1.211660 -0.000003 2 6 0 1.415546 -0.000063 0.000034 3 6 0 0.716686 -1.211727 -0.000001 4 6 0 -0.666949 -1.190208 -0.000110 5 6 0 -0.666841 1.190265 -0.000107 6 1 0 1.234571 2.163486 -0.000146 7 1 0 2.500789 -0.000125 0.000152 8 1 0 1.234376 -2.163594 -0.000141 9 1 0 -1.285715 -2.079319 0.000159 10 1 0 -1.285510 2.079443 0.000157 11 7 0 -1.309138 0.000064 0.000200 12 1 0 -2.326044 0.000108 -0.000463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832218 5.6652737 2.8618201 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41809 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21397 -1.02631 -0.99320 -0.86406 Alpha occ. eigenvalues -- -0.85981 -0.79009 -0.70593 -0.69954 -0.66589 Alpha occ. eigenvalues -- -0.65085 -0.64061 -0.57739 -0.57434 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25842 -0.22033 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00498 0.01202 0.06130 Alpha virt. eigenvalues -- 0.08173 0.09929 0.10522 0.22791 0.25360 Alpha virt. eigenvalues -- 0.31050 0.32155 0.34488 0.36219 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61129 Alpha virt. eigenvalues -- 0.62266 0.63202 0.64882 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76128 0.78770 0.86485 0.90180 0.94542 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05303 1.05618 1.17127 Alpha virt. eigenvalues -- 1.17287 1.19579 1.19719 1.22934 1.27452 Alpha virt. eigenvalues -- 1.49190 1.52413 1.55291 1.67954 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76372 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81693 1.87594 1.91152 2.06881 2.08225 Alpha virt. eigenvalues -- 2.13632 2.15862 2.16467 2.19599 2.20169 Alpha virt. eigenvalues -- 2.20809 2.22530 2.22921 2.26431 2.26483 Alpha virt. eigenvalues -- 2.27922 2.36175 2.39381 2.39821 2.45312 Alpha virt. eigenvalues -- 2.57581 2.60412 2.61729 2.83155 2.85806 Alpha virt. eigenvalues -- 2.90807 3.03117 3.03175 3.04320 3.17197 Alpha virt. eigenvalues -- 3.28335 3.32202 3.75441 3.86416 3.94838 Alpha virt. eigenvalues -- 3.98235 4.13667 4.22311 4.57600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781355 0.514059 -0.018884 -0.035855 0.544378 0.384668 2 C 0.514059 4.757862 0.514052 -0.034401 -0.034401 -0.026773 3 C -0.018884 0.514052 4.781354 0.544387 -0.035854 0.003883 4 C -0.035855 -0.034401 0.544387 4.712231 -0.053532 0.000292 5 C 0.544378 -0.034401 -0.035854 -0.053532 4.712232 -0.034464 6 H 0.384668 -0.026773 0.003883 0.000292 -0.034464 0.487335 7 H -0.034059 0.381147 -0.034060 0.004484 0.004484 -0.004564 8 H 0.003883 -0.026774 0.384668 -0.034464 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024916 0.382046 0.003086 0.000009 10 H -0.024917 0.003233 0.000146 0.003086 0.382045 -0.003079 11 N -0.013239 -0.042668 -0.013239 0.360835 0.360841 0.003385 12 H 0.003908 -0.000052 0.003908 -0.027766 -0.027767 -0.000105 7 8 9 10 11 12 1 C -0.034059 0.003883 0.000146 -0.024917 -0.013239 0.003908 2 C 0.381147 -0.026774 0.003233 0.003233 -0.042668 -0.000052 3 C -0.034060 0.384668 -0.024916 0.000146 -0.013239 0.003908 4 C 0.004484 -0.034464 0.382046 0.003086 0.360835 -0.027766 5 C 0.004484 0.000292 0.003086 0.382045 0.360841 -0.027767 6 H -0.004564 -0.000109 0.000009 -0.003079 0.003385 -0.000105 7 H 0.496694 -0.004564 -0.000107 -0.000107 -0.000012 0.000013 8 H -0.004564 0.487335 -0.003079 0.000009 0.003385 -0.000105 9 H -0.000107 -0.003079 0.473734 -0.000135 -0.040622 -0.004807 10 H -0.000107 0.000009 -0.000135 0.473733 -0.040621 -0.004807 11 N -0.000012 0.003385 -0.040622 -0.040621 6.537277 0.357162 12 H 0.000013 -0.000105 -0.004807 -0.004807 0.357162 0.358365 Mulliken charges: 1 1 C -0.105444 2 C -0.008516 3 C -0.105445 4 C 0.178657 5 C 0.178660 6 H 0.189522 7 H 0.190651 8 H 0.189522 9 H 0.211412 10 H 0.211413 11 N -0.472484 12 H 0.342052 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084078 2 C 0.182135 3 C 0.084077 4 C 0.390069 5 C 0.390073 11 N -0.130433 Electronic spatial extent (au): = 433.1733 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8723 Y= 0.0001 Z= -0.0008 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7600 YY= -20.5269 ZZ= -35.4047 XY= -0.0002 XZ= 0.0020 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4705 YY= 3.7037 ZZ= -11.1741 XY= -0.0002 XZ= 0.0020 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2137 YYY= 0.0006 ZZZ= -0.0001 XYY= -2.8380 XXY= 0.0002 XXZ= -0.0044 XZZ= -1.7580 YZZ= 0.0001 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.5954 YYYY= -204.4107 ZZZZ= -34.0057 XXXY= -0.0012 XXXZ= 0.0148 YYYX= -0.0006 YYYZ= -0.0001 ZZZX= 0.0010 ZZZY= 0.0000 XXYY= -64.6938 XXZZ= -51.4879 YYZZ= -53.7598 XXYZ= 0.0000 YYXZ= -0.0048 ZZXY= -0.0002 N-N= 2.159866509462D+02 E-N=-9.984964347200D+02 KE= 2.461908616120D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AG361 1|13-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Pyridinium_ OPT_631G||1,1|C,-0.9044045352,1.2044143824,-0.0070365971|C,0.492977910 5,1.2073677931,0.0547847753|C,1.1943886548,2.4159717017,-0.0071350522| C,0.4867811599,3.598851023,-0.1296015741|C,-1.5748503188,2.4087564259, -0.1295107003|H,-1.4709561107,0.2819439474,0.0390091718|H,1.0334210998 ,0.2711772214,0.1508089896|H,2.2765548836,2.4452239058,0.0388317598|H, 0.9487289746,4.5770920479,-0.1847181373|H,-2.6529997522,2.4979464263,- 0.1845499258|N,-0.8638487211,3.5578097214,-0.1867600565|H,-1.370273185 3,4.4350990637,-0.2761872532||Version=EM64W-G09RevD.01|State=1-A|HF=-2 48.668074|RMSD=3.680e-009|RMSF=3.005e-005|Dipole=-0.3668493,0.635481,- 0.0649473|Quadrupole=3.4264862,4.7726856,-8.1991719,-1.1656263,0.61041 79,-1.0583298|PG=C01 [X(C5H6N1)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:05:45 2013.