Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3980. 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 08-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\pyridinium (positive ly)\wfong_pyridinium_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- pyridinium frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.71665 1.21179 -0.00001 C -1.4155 0.0001 -0.00002 C -0.71685 -1.21168 0.00001 C 0.66686 -1.19027 0. C 0.66703 1.19018 0.00002 H -1.23411 2.16376 0. H -2.50071 0.0002 0.00001 H -1.2344 -2.1636 0.00003 H 1.28534 -2.07958 0.00001 H 2.32592 -0.00017 -0.00001 H 1.28568 2.07938 0.00002 N 1.30899 -0.0001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716653 1.211791 -0.000005 2 6 0 -1.415504 0.000095 -0.000015 3 6 0 -0.716846 -1.211682 0.000011 4 6 0 0.666862 -1.190266 -0.000004 5 6 0 0.667029 1.190184 0.000018 6 1 0 -1.234108 2.163758 0.000000 7 1 0 -2.500706 0.000201 0.000005 8 1 0 -1.234395 -2.163597 0.000032 9 1 0 1.285344 -2.079580 0.000010 10 1 0 2.325918 -0.000169 -0.000008 11 1 0 1.285677 2.079380 0.000020 12 7 0 1.308991 -0.000104 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398785 0.000000 3 C 2.423473 1.398759 0.000000 4 C 2.772001 2.398584 1.383874 0.000000 5 C 1.383851 2.398594 2.772016 2.380450 0.000000 6 H 1.083513 2.171254 3.414843 3.855277 2.135923 7 H 2.156570 1.085202 2.156575 3.383888 3.383874 8 H 3.414865 2.171259 1.083512 2.135919 3.855290 9 H 3.852417 3.408758 2.182203 1.083236 3.327712 10 H 3.275070 3.741422 3.275084 2.041763 2.041777 11 H 2.182209 3.408783 3.852426 3.327689 1.083234 12 N 2.360492 2.724495 2.360495 1.352337 1.352369 6 7 8 9 10 6 H 0.000000 7 H 2.507040 0.000000 8 H 4.327355 2.507103 0.000000 9 H 4.934932 4.319683 2.521139 0.000000 10 H 4.166097 4.826624 4.166083 2.325241 0.000000 11 H 2.521197 4.319685 4.934938 4.158960 2.325215 12 N 3.339109 3.809697 3.339089 2.079610 1.016927 11 12 11 H 0.000000 12 N 2.079615 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 -0.716652 1.211792 -0.000005 2 6 0 -1.415504 0.000097 -0.000015 3 6 0 -0.716847 -1.211681 0.000011 4 6 0 0.666861 -1.190267 -0.000004 5 6 0 0.667030 1.190183 0.000018 6 1 0 -1.234105 2.163759 0.000000 7 1 0 -2.500706 0.000204 0.000005 8 1 0 -1.234397 -2.163596 0.000032 9 1 0 1.285342 -2.079581 0.000010 10 1 0 2.325918 -0.000172 -0.000008 11 1 0 1.285679 2.079379 0.000020 12 7 0 1.308991 -0.000105 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829642 5.6657633 2.8618819 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 215.9891486243 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 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -248.668060841 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27305468. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.12D+01 6.78D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.90D-02 6.57D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-04 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.51D-08 5.99D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.35D-11 2.03D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.17D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 205 with 39 vectors. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02629 -0.99322 -0.86405 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69952 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64063 -0.57743 -0.57430 -0.50846 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25840 -0.22035 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10518 0.22788 0.25361 Alpha virt. eigenvalues -- 0.31051 0.32157 0.34488 0.36224 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40258 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60564 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64883 0.70354 0.71891 Alpha virt. eigenvalues -- 0.76125 0.78771 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96116 1.01904 1.05306 1.05612 1.17130 Alpha virt. eigenvalues -- 1.17286 1.19576 1.19723 1.22931 1.27443 Alpha virt. eigenvalues -- 1.49191 1.52416 1.55291 1.67951 1.68149 Alpha virt. eigenvalues -- 1.74586 1.75806 1.76374 1.76524 1.77667 Alpha virt. eigenvalues -- 1.81694 1.87603 1.91153 2.06878 2.08229 Alpha virt. eigenvalues -- 2.13624 2.15861 2.16484 2.19606 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22533 2.22918 2.26425 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36165 2.39382 2.39826 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60425 2.61722 2.83167 2.85819 Alpha virt. eigenvalues -- 2.90801 3.03108 3.03179 3.04328 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32201 3.75443 3.86414 3.94838 Alpha virt. eigenvalues -- 3.98239 4.13669 4.22308 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781469 0.514044 -0.018851 -0.035859 0.544357 0.384672 2 C 0.514044 4.757767 0.514063 -0.034428 -0.034427 -0.026763 3 C -0.018851 0.514063 4.781470 0.544335 -0.035859 0.003881 4 C -0.035859 -0.034428 0.544335 4.712208 -0.053551 0.000292 5 C 0.544357 -0.034427 -0.035859 -0.053551 4.712210 -0.034465 6 H 0.384672 -0.026763 0.003881 0.000292 -0.034465 0.487323 7 H -0.034070 0.381155 -0.034070 0.004485 0.004485 -0.004563 8 H 0.003881 -0.026762 0.384672 -0.034465 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024925 0.382043 0.003086 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027776 -0.027775 -0.000105 11 H -0.024923 0.003233 0.000146 0.003086 0.382043 -0.003080 12 N -0.013210 -0.042681 -0.013209 0.360865 0.360849 0.003386 7 8 9 10 11 12 1 C -0.034070 0.003881 0.000146 0.003910 -0.024923 -0.013210 2 C 0.381155 -0.026762 0.003233 -0.000052 0.003233 -0.042681 3 C -0.034070 0.384672 -0.024925 0.003910 0.000146 -0.013209 4 C 0.004485 -0.034465 0.382043 -0.027776 0.003086 0.360865 5 C 0.004485 0.000292 0.003086 -0.027775 0.382043 0.360849 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003080 0.003386 7 H 0.496728 -0.004562 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004562 0.487323 -0.003080 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003080 0.473719 -0.004809 -0.000135 -0.040612 10 H 0.000013 -0.000105 -0.004809 0.358386 -0.004809 0.357163 11 H -0.000107 0.000009 -0.000135 -0.004809 0.473720 -0.040613 12 N -0.000012 0.003386 -0.040612 0.357163 -0.040613 6.537277 Mulliken charges: 1 1 C -0.105565 2 C -0.008382 3 C -0.105563 4 C 0.178766 5 C 0.178756 6 H 0.189521 7 H 0.190624 8 H 0.189521 9 H 0.211431 10 H 0.342049 11 H 0.211430 12 N -0.472588 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083956 2 C 0.182242 3 C 0.083958 4 C 0.390197 5 C 0.390185 12 N -0.130539 APT charges: 1 1 C -0.103685 2 C 0.203241 3 C -0.103705 4 C 0.165052 5 C 0.165026 6 H 0.112767 7 H 0.103527 8 H 0.112767 9 H 0.123629 10 H 0.299542 11 H 0.123630 12 N -0.201792 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009082 2 C 0.306768 3 C 0.009062 4 C 0.288681 5 C 0.288656 12 N 0.097750 Electronic spatial extent (au): = 433.1657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8728 Y= -0.0002 Z= 0.0000 Tot= 1.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7633 YY= -20.5243 ZZ= -35.4044 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4674 YY= 3.7063 ZZ= -11.1738 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2138 YYY= -0.0013 ZZZ= 0.0000 XYY= 2.8392 XXY= -0.0001 XXZ= 0.0001 XZZ= 1.7583 YZZ= -0.0002 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6028 YYYY= -204.3945 ZZZZ= -34.0053 XXXY= -0.0021 XXXZ= -0.0004 YYYX= -0.0011 YYYZ= -0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -64.6974 XXZZ= -51.4838 YYZZ= -53.7618 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= -0.0003 N-N= 2.159891486243D+02 E-N=-9.985015600817D+02 KE= 2.461911606866D+02 Exact polarizability: 62.428 0.000 64.527 0.000 0.000 20.227 Approx polarizability: 107.314 0.000 108.854 0.000 0.000 30.181 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4967 -5.6228 -0.0007 0.0005 0.0005 4.4766 Low frequencies --- 391.8976 404.3544 620.1951 Diagonal vibrational polarizability: 1.1323828 1.2912644 9.8514929 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 391.8976 404.3544 620.1951 Red. masses -- 2.9462 2.7456 6.2543 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9916 0.0000 0.0145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.03 0.23 0.00 2 6 0.00 0.00 0.25 0.00 0.00 0.00 0.39 0.00 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.03 -0.23 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.03 -0.20 0.00 5 6 0.00 0.00 -0.11 0.00 0.00 -0.19 -0.03 0.20 0.00 6 1 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 0.08 0.00 7 1 0.00 0.00 0.61 0.00 0.00 0.00 0.39 0.00 0.00 8 1 0.00 0.00 -0.29 0.00 0.00 -0.40 -0.25 -0.08 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 0.51 0.25 -0.01 0.00 10 1 0.00 0.00 0.46 0.00 0.00 0.00 -0.35 0.00 0.00 11 1 0.00 0.00 -0.20 0.00 0.00 -0.51 0.25 0.01 0.00 12 7 0.00 0.00 0.21 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 645.1623 676.7695 747.7027 Red. masses -- 6.2042 1.7578 1.5815 Frc consts -- 1.5215 0.4744 0.5209 IR Inten -- 0.2818 89.5566 82.2830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 2 6 0.00 0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 3 6 0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 4 6 0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 6 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 7 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 8 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 9 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 10 1 0.00 0.19 0.00 0.00 0.00 0.26 0.00 0.00 -0.59 11 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 12 7 0.00 -0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 854.2940 882.7000 991.8968 Red. masses -- 1.2253 1.2603 1.2779 Frc consts -- 0.5269 0.5786 0.7408 IR Inten -- 10.9212 0.0000 1.5420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 3 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 6 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 7 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 8 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 9 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 10 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 11 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 12 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 1005.6101 1022.4629 1047.7969 Red. masses -- 1.3863 6.1895 4.2356 Frc consts -- 0.8260 3.8124 2.7398 IR Inten -- 0.0000 3.6386 0.4397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.18 0.32 0.00 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 3 6 0.00 0.00 0.10 -0.18 -0.32 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 -0.08 0.03 -0.13 0.00 -0.17 0.19 0.00 5 6 0.00 0.00 0.08 0.03 0.13 0.00 -0.17 -0.19 0.00 6 1 0.00 0.00 0.55 -0.24 0.32 0.00 -0.25 -0.11 0.00 7 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 8 1 0.00 0.00 -0.55 -0.24 -0.32 0.00 -0.25 0.11 0.00 9 1 0.00 0.00 0.43 -0.01 -0.19 0.00 -0.45 0.02 0.00 10 1 0.00 0.00 0.00 0.39 0.00 0.00 0.17 0.00 0.00 11 1 0.00 0.00 -0.43 -0.01 0.19 0.00 -0.45 -0.02 0.00 12 7 0.00 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 13 14 15 A A A Frequencies -- 1052.1249 1082.1383 1087.1692 Red. masses -- 1.3587 1.9507 1.7369 Frc consts -- 0.8861 1.3459 1.2095 IR Inten -- 0.4136 2.7531 4.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.02 0.13 0.00 -0.07 0.08 0.00 2 6 0.00 0.00 0.14 -0.04 0.00 0.00 0.00 -0.10 0.00 3 6 0.00 0.00 -0.08 0.02 -0.13 0.00 0.07 0.08 0.00 4 6 0.00 0.00 0.01 -0.02 0.15 0.00 -0.08 0.08 0.00 5 6 0.00 0.00 0.01 -0.02 -0.15 0.00 0.08 0.08 0.00 6 1 0.00 0.00 0.44 0.45 0.37 0.00 -0.32 -0.04 0.00 7 1 0.00 0.00 -0.75 -0.05 0.00 0.00 0.00 -0.57 0.00 8 1 0.00 0.00 0.44 0.45 -0.37 0.00 0.32 -0.04 0.00 9 1 0.00 0.00 -0.10 0.17 0.30 0.00 -0.35 -0.10 0.00 10 1 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 -0.38 0.00 11 1 0.00 0.00 -0.10 0.17 -0.30 0.00 0.35 -0.10 0.00 12 7 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1199.5970 1228.7409 1299.9169 Red. masses -- 1.0924 1.1876 1.3924 Frc consts -- 0.9262 1.0564 1.3863 IR Inten -- 2.7209 1.7801 3.1765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.05 0.00 0.00 -0.02 -0.02 0.00 2 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.03 -0.02 0.00 -0.05 0.00 0.00 0.02 -0.02 0.00 4 6 -0.01 -0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 5 6 0.01 -0.01 0.00 0.05 -0.06 0.00 0.05 -0.06 0.00 6 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 0.00 7 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 8 1 0.45 -0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 9 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 11 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 19 20 21 A A A Frequencies -- 1374.0666 1416.0716 1523.6674 Red. masses -- 2.6487 1.4780 1.9698 Frc consts -- 2.9465 1.7462 2.6943 IR Inten -- 10.6930 3.0864 21.0984 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 2 6 0.00 -0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 3 6 -0.10 0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 4 6 0.17 0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 5 6 -0.17 0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 6 1 0.15 0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 7 1 0.00 0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 8 1 -0.15 0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 9 1 -0.40 -0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 10 1 0.00 0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 11 1 0.40 -0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 12 7 0.00 -0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1580.1933 1656.7197 1676.4969 Red. masses -- 2.0680 3.4678 4.7929 Frc consts -- 3.0425 5.6079 7.9369 IR Inten -- 47.8089 31.8664 33.7556 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.00 -0.10 -0.13 0.00 0.26 0.05 0.00 2 6 0.00 0.20 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 3 6 -0.06 -0.08 0.00 0.10 -0.13 0.00 0.26 -0.05 0.00 4 6 0.13 0.02 0.00 -0.01 0.14 0.00 -0.28 -0.09 0.00 5 6 -0.13 0.02 0.00 0.01 0.14 0.00 -0.28 0.09 0.00 6 1 -0.04 -0.16 0.00 0.20 0.02 0.00 -0.19 -0.22 0.00 7 1 0.00 -0.48 0.00 0.00 -0.23 0.00 -0.15 0.00 0.00 8 1 0.04 -0.16 0.00 -0.20 0.02 0.00 -0.19 0.22 0.00 9 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 0.32 0.35 0.00 10 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.14 0.00 0.00 11 1 0.25 -0.26 0.00 0.07 0.13 0.00 0.32 -0.35 0.00 12 7 0.00 0.06 0.00 0.00 -0.26 0.00 0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3223.6806 3240.3409 3241.8694 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6859 6.7546 6.7804 IR Inten -- 0.2897 0.9437 10.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.03 -0.05 0.00 0.02 -0.05 0.00 2 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 3 6 0.01 0.02 0.00 -0.03 -0.05 0.00 0.02 0.05 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 5 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.03 0.00 6 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.27 0.50 0.00 7 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 8 1 -0.12 -0.21 0.00 0.30 0.55 0.00 -0.27 -0.50 0.00 9 1 -0.03 0.05 0.00 0.18 -0.26 0.00 -0.20 0.29 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.03 -0.05 0.00 -0.18 -0.26 0.00 -0.20 -0.29 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3252.5042 3253.8704 3569.1707 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8452 6.8657 8.1105 IR Inten -- 20.3435 0.3712 158.3937 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 5 6 -0.03 -0.05 0.00 0.03 0.05 0.00 0.00 0.00 0.00 6 1 -0.15 0.27 0.00 0.17 -0.30 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 8 1 0.15 0.28 0.00 0.17 0.30 0.00 0.00 0.00 0.00 9 1 -0.36 0.52 0.00 -0.35 0.50 0.00 0.01 -0.01 0.00 10 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 11 1 0.36 0.51 0.00 -0.35 -0.50 0.00 0.01 0.01 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.07892 318.53452 630.61344 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27754 0.27191 0.13735 Rotational constants (GHZ): 5.78296 5.66576 2.86188 Zero-point vibrational energy 270650.2 (Joules/Mol) 64.68695 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.85 581.78 892.32 928.24 973.72 (Kelvin) 1075.78 1229.14 1270.01 1427.12 1446.85 1471.09 1507.54 1513.77 1556.95 1564.19 1725.95 1767.88 1870.29 1976.97 2037.41 2192.21 2273.54 2383.65 2412.10 4638.15 4662.12 4664.32 4679.62 4681.59 5135.23 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107458 Thermal correction to Enthalpy= 0.108402 Thermal correction to Gibbs Free Energy= 0.075585 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560603 Sum of electronic and thermal Enthalpies= -248.559659 Sum of electronic and thermal Free Energies= -248.592476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.431 16.854 69.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.653 10.893 4.372 Vibration 1 0.759 1.487 0.993 Vibration 2 0.770 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.171141D-34 -34.766646 -80.053160 Total V=0 0.445823D+13 12.649162 29.125773 Vib (Bot) 0.678295D-47 -47.168581 -108.609673 Vib (Bot) 1 0.457484D+00 -0.339624 -0.782013 Vib (Bot) 2 0.439383D+00 -0.357157 -0.822383 Vib (Bot) 3 0.235749D+00 -0.627549 -1.444986 Vib (V=0) 0.176696D+01 0.247226 0.569260 Vib (V=0) 1 0.117771D+01 0.071039 0.163572 Vib (V=0) 2 0.116563D+01 0.066559 0.153258 Vib (V=0) 3 0.105279D+01 0.022342 0.051445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896269D+05 4.952438 11.403411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044625 -0.000028345 0.000001098 2 6 0.000029408 0.000012135 0.000004372 3 6 0.000064920 0.000018291 -0.000002283 4 6 -0.000084540 -0.000027018 0.000001062 5 6 -0.000064520 0.000008339 -0.000005430 6 1 -0.000053602 -0.000013588 -0.000000023 7 1 -0.000028045 -0.000002007 -0.000001655 8 1 -0.000057245 0.000014984 -0.000000248 9 1 0.000018617 0.000011796 -0.000000788 10 1 -0.000040861 -0.000001030 -0.000000286 11 1 0.000016330 -0.000009015 0.000000724 12 7 0.000154912 0.000015457 0.000003455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154912 RMS 0.000038955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01365 0.01381 0.02980 0.03191 0.05232 Eigenvalues --- 0.05351 0.06184 0.06610 0.07120 0.08045 Eigenvalues --- 0.08068 0.10761 0.10901 0.18491 0.20075 Eigenvalues --- 0.20305 0.20655 0.20789 0.29591 0.40321 Eigenvalues --- 0.42018 0.71166 0.72423 0.86978 1.04807 Eigenvalues --- 1.09404 1.18848 1.19027 1.33683 1.38272 Angle between quadratic step and forces= 62.23 degrees. Linear search not attempted -- first point. TrRot= 0.000052 -0.000001 0.000005 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.35428 0.00004 0.00000 0.00003 0.00009 -1.35419 Y1 2.28995 -0.00003 0.00000 -0.00005 -0.00005 2.28991 Z1 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 X2 -2.67491 0.00003 0.00000 0.00012 0.00017 -2.67474 Y2 0.00018 0.00001 0.00000 0.00002 0.00002 0.00020 Z2 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00001 X3 -1.35464 0.00006 0.00000 0.00006 0.00011 -1.35453 Y3 -2.28975 0.00002 0.00000 0.00004 0.00004 -2.28971 Z3 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X4 1.26019 -0.00008 0.00000 -0.00001 0.00004 1.26023 Y4 -2.24928 -0.00003 0.00000 -0.00005 -0.00005 -2.24932 Z4 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 X5 1.26050 -0.00006 0.00000 0.00001 0.00006 1.26056 Y5 2.24912 0.00001 0.00000 0.00001 0.00001 2.24913 Z5 0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 X6 -2.33213 -0.00005 0.00000 -0.00078 -0.00073 -2.33285 Y6 4.08891 -0.00001 0.00000 -0.00045 -0.00045 4.08846 Z6 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 X7 -4.72565 -0.00003 0.00000 0.00004 0.00010 -4.72555 Y7 0.00038 0.00000 0.00000 -0.00003 -0.00003 0.00035 Z7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X8 -2.33267 -0.00006 0.00000 -0.00084 -0.00079 -2.33346 Y8 -4.08861 0.00001 0.00000 0.00049 0.00048 -4.08812 Z8 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 X9 2.42895 0.00002 0.00000 0.00025 0.00030 2.42925 Y9 -3.92984 0.00001 0.00000 0.00012 0.00012 -3.92971 Z9 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X10 4.39535 -0.00004 0.00000 0.00010 0.00015 4.39550 Y10 -0.00032 0.00000 0.00000 -0.00001 -0.00001 -0.00033 Z10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 X11 2.42958 0.00002 0.00000 0.00020 0.00025 2.42983 Y11 3.92946 -0.00001 0.00000 -0.00011 -0.00011 3.92935 Z11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 X12 2.47363 0.00015 0.00000 0.00020 0.00025 2.47388 Y12 -0.00020 0.00002 0.00000 0.00001 0.00001 -0.00018 Z12 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-7.619492D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|WF710 |08-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||pyridinium frequency||1,1|C,-0.716653,1.211791,-0.000005| C,-1.415504,0.000095,-0.000015|C,-0.716846,-1.211682,0.000011|C,0.6668 62,-1.190266,-0.000004|C,0.667029,1.190184,0.000018|H,-1.234108,2.1637 58,0.|H,-2.500706,0.000201,0.000005|H,-1.234395,-2.163597,0.000032|H,1 .285344,-2.07958,0.00001|H,2.325918,-0.000169,-0.000008|H,1.285677,2.0 7938,0.00002|N,1.308991,-0.000104,-0.000013||Version=EM64W-G09RevD.01| State=1-A|HF=-248.6680608|RMSD=9.857e-009|RMSF=3.895e-005|ZeroPoint=0. 1030852|Thermal=0.1074577|Dipole=0.7368216,-0.0000734,0.0000178|Dipole Deriv=-0.2158773,-0.3775093,-0.0000061,-0.1773087,-0.0544813,-0.000004 2,0.0000002,-0.0000004,-0.0406956,0.3131746,-0.000003,0.0000055,-0.000 0281,0.2594885,0.0000067,-0.0000022,0.0000006,0.0370612,-0.2158448,0.3 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 08 13:20:19 2015.