Entering Link 1 = C:\G09W\l1.exe PID= 556. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\Pyridinium\PYRIDINIUM_opt_fre.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.66685 -1.19026 0. C 0.71685 -1.21165 -0.00001 C 1.41555 0.00011 0.00001 C 0.71663 1.21177 0. C -0.66704 1.19016 -0.00002 H -1.28531 -2.07959 0. H 1.23442 -2.16356 -0.00001 H 2.50075 0.00023 0. H 1.23409 2.16374 0.00001 H -1.28568 2.07937 -0.00001 H -2.32595 -0.00019 0.00002 N -1.30903 -0.00011 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 -0.666850 -1.190255 -0.000003 2 6 0 0.716849 -1.211648 -0.000005 3 6 0 1.415548 0.000108 0.000006 4 6 0 0.716634 1.211768 0.000003 5 6 0 -0.667037 1.190161 -0.000015 6 1 0 -1.285309 -2.079591 -0.000002 7 1 0 1.234418 -2.163561 -0.000008 8 1 0 2.500752 0.000227 0.000002 9 1 0 1.234091 2.163741 0.000008 10 1 0 -1.285676 2.079371 -0.000007 11 1 0 -2.325947 -0.000190 0.000017 12 7 0 -1.309028 -0.000114 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383864 0.000000 3 C 2.398613 1.398761 0.000000 4 C 2.771956 2.423416 1.398785 0.000000 5 C 2.380416 2.771972 2.398622 1.383840 0.000000 6 H 1.083241 2.182192 3.408779 3.852378 3.327693 7 H 2.135918 1.083520 2.171237 3.414813 3.855254 8 H 3.383925 2.156606 1.085204 2.156597 3.383908 9 H 3.855239 3.414790 2.171229 1.083519 2.135918 10 H 3.327672 3.852390 3.408804 2.182196 1.083240 11 H 2.041778 3.275094 3.741495 3.275079 2.041793 12 N 1.352342 2.360507 2.724576 2.360501 1.352371 6 7 8 9 10 6 H 0.000000 7 H 2.521126 0.000000 8 H 4.319711 2.507106 0.000000 9 H 4.934900 4.327302 2.507035 0.000000 10 H 4.158962 4.934911 4.319708 2.521179 0.000000 11 H 2.325260 4.166098 4.826699 4.166109 2.325239 12 N 2.079612 3.339105 3.809780 3.339120 2.079616 11 12 11 H 0.000000 12 N 1.016919 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 -0.666849 -1.190255 -0.000003 2 6 0 0.716850 -1.211648 -0.000005 3 6 0 1.415548 0.000109 0.000006 4 6 0 0.716633 1.211768 0.000003 5 6 0 -0.667038 1.190161 -0.000015 6 1 0 -1.285308 -2.079592 -0.000002 7 1 0 1.234419 -2.163560 -0.000008 8 1 0 2.500752 0.000228 0.000002 9 1 0 1.234090 2.163742 0.000008 10 1 0 -1.285677 2.079370 -0.000007 11 1 0 -2.325947 -0.000191 0.000017 12 7 0 -1.309028 -0.000115 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831529 5.6655854 2.8618827 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891760452 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27462199. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668073956 A.U. after 14 cycles Convg = 0.2680D-08 -V/T = 2.0101 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=27181043. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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= 8.91D-02 6.56D-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. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.36D-11 2.03D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.17D-14 3.27D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -1.21401 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76373 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08227 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712269 0.544338 -0.034410 -0.035855 -0.053546 0.382042 2 C 0.544338 4.781387 0.514071 -0.018871 -0.035856 -0.024924 3 C -0.034410 0.514071 4.757838 0.514053 -0.034409 0.003233 4 C -0.035855 -0.018871 0.514053 4.781384 0.544360 0.000146 5 C -0.053546 -0.035856 -0.034409 0.544360 4.712269 0.003085 6 H 0.382042 -0.024924 0.003233 0.000146 0.003085 0.473717 7 H -0.034469 0.384673 -0.026766 0.003882 0.000292 -0.003081 8 H 0.004484 -0.034062 0.381155 -0.034063 0.004484 -0.000107 9 H 0.000292 0.003882 -0.026767 0.384673 -0.034469 0.000009 10 H 0.003085 0.000146 0.003233 -0.024922 0.382043 -0.000135 11 H -0.027776 0.003910 -0.000052 0.003910 -0.027775 -0.004808 12 N 0.360890 -0.013240 -0.042671 -0.013241 0.360875 -0.040609 7 8 9 10 11 12 1 C -0.034469 0.004484 0.000292 0.003085 -0.027776 0.360890 2 C 0.384673 -0.034062 0.003882 0.000146 0.003910 -0.013240 3 C -0.026766 0.381155 -0.026767 0.003233 -0.000052 -0.042671 4 C 0.003882 -0.034063 0.384673 -0.024922 0.003910 -0.013241 5 C 0.000292 0.004484 -0.034469 0.382043 -0.027775 0.360875 6 H -0.003081 -0.000107 0.000009 -0.000135 -0.004808 -0.040609 7 H 0.487336 -0.004562 -0.000109 0.000009 -0.000105 0.003386 8 H -0.004562 0.496697 -0.004563 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004563 0.487336 -0.003081 -0.000105 0.003386 10 H 0.000009 -0.000107 -0.003081 0.473718 -0.004808 -0.040610 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358385 0.357162 12 N 0.003386 -0.000012 0.003386 -0.040610 0.357162 6.537151 Mulliken atomic charges: 1 1 C 0.178657 2 C -0.105453 3 C -0.008508 4 C -0.105456 5 C 0.178648 6 H 0.211430 7 H 0.189515 8 H 0.190643 9 H 0.189515 10 H 0.211428 11 H 0.342049 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390086 2 C 0.084061 3 C 0.182136 4 C 0.084059 5 C 0.390076 12 N -0.130419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.165082 2 C -0.103767 3 C 0.203297 4 C -0.103749 5 C 0.165058 6 H 0.123613 7 H 0.112746 8 H 0.103556 9 H 0.112746 10 H 0.123614 11 H 0.299561 12 N -0.201756 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288694 2 C 0.008979 3 C 0.306853 4 C 0.008997 5 C 0.288671 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.097805 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1656 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2129 YYY= -0.0014 ZZZ= 0.0000 XYY= -2.8394 XXY= -0.0001 XXZ= 0.0002 XZZ= -1.7584 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6005 YYYY= -204.3917 ZZZZ= -34.0055 XXXY= 0.0024 XXXZ= -0.0005 YYYX= 0.0011 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -64.6982 XXZZ= -51.4852 YYZZ= -53.7606 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 2.159891760452D+02 E-N=-9.985015690371D+02 KE= 2.461911235895D+02 Exact polarizability: 62.430 0.000 64.529 0.000 0.000 20.226 Approx polarizability: 107.316 0.000 108.853 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 --- -7.2104 -0.0005 -0.0005 -0.0003 17.3406 18.5424 Low frequencies --- 392.4561 404.0617 620.4717 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 -- 392.4559 404.0617 620.4717 Red. masses -- 2.9474 2.7453 6.2544 Frc consts -- 0.2675 0.2641 1.4187 IR Inten -- 0.9650 0.0000 0.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.19 -0.03 0.20 0.00 2 6 0.00 0.00 0.14 0.00 0.00 -0.20 0.03 0.23 0.00 3 6 0.00 0.00 -0.25 0.00 0.00 0.00 0.39 0.00 0.00 4 6 0.00 0.00 0.14 0.00 0.00 0.20 0.03 -0.23 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 0.20 0.00 0.00 0.51 0.25 0.01 0.00 7 1 0.00 0.00 0.29 0.00 0.00 -0.40 -0.25 0.08 0.00 8 1 0.00 0.00 -0.61 0.00 0.00 0.00 0.39 0.00 0.00 9 1 0.00 0.00 0.29 0.00 0.00 0.40 -0.25 -0.08 0.00 10 1 0.00 0.00 0.20 0.00 0.00 -0.51 0.25 -0.01 0.00 11 1 0.00 0.00 -0.46 0.00 0.00 0.00 -0.35 0.00 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 -- 645.2548 676.9175 747.7757 Red. masses -- 6.2039 1.7605 1.5796 Frc consts -- 1.5219 0.4753 0.5204 IR Inten -- 0.2820 89.0910 82.2702 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 2 6 0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.00 -0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 4 6 -0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 5 6 -0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 6 1 0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 7 1 0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.00 0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 9 1 -0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 10 1 -0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 1 0.00 -0.19 0.00 0.00 0.00 0.26 0.00 0.00 -0.59 12 7 0.00 0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 855.0802 882.3278 991.9244 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5277 0.5780 0.7405 IR Inten -- 11.4050 0.0000 1.5935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 2 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 4 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 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 0.00 0.00 0.00 0.53 0.00 0.00 0.58 7 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 8 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 9 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 10 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 11 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 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 -- 1005.3174 1022.5088 1047.8936 Red. masses -- 1.3867 6.1927 4.2484 Frc consts -- 0.8257 3.8147 2.7486 IR Inten -- 0.0000 3.6242 0.4352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.03 0.13 0.00 -0.17 -0.19 0.00 2 6 0.00 0.00 0.10 -0.18 0.32 0.00 -0.06 0.01 0.00 3 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 4 6 0.00 0.00 -0.10 -0.18 -0.32 0.00 -0.06 -0.01 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 0.43 -0.01 0.19 0.00 -0.45 -0.02 0.00 7 1 0.00 0.00 -0.55 -0.24 0.32 0.00 -0.25 -0.10 0.00 8 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 9 1 0.00 0.00 0.55 -0.24 -0.32 0.00 -0.25 0.10 0.00 10 1 0.00 0.00 -0.43 -0.01 -0.19 0.00 -0.45 0.02 0.00 11 1 0.00 0.00 0.00 0.39 0.00 0.00 0.17 0.00 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 -- 1052.1833 1082.4688 1087.2369 Red. masses -- 1.3591 1.9461 1.7361 Frc consts -- 0.8865 1.3435 1.2091 IR Inten -- 0.3982 2.7481 4.2367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.15 0.00 0.08 0.08 0.00 2 6 0.00 0.00 -0.08 -0.02 -0.12 0.00 -0.07 0.08 0.00 3 6 0.00 0.00 0.14 0.04 0.00 0.00 0.00 -0.10 0.00 4 6 0.00 0.00 -0.08 -0.02 0.12 0.00 0.07 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 -0.10 -0.17 0.30 0.00 0.35 -0.10 0.00 7 1 0.00 0.00 0.44 -0.45 -0.37 0.00 -0.31 -0.04 0.00 8 1 0.00 0.00 -0.75 0.05 0.00 0.00 0.00 -0.57 0.00 9 1 0.00 0.00 0.44 -0.45 0.37 0.00 0.31 -0.04 0.00 10 1 0.00 0.00 -0.10 -0.17 -0.30 0.00 -0.35 -0.10 0.00 11 1 0.00 0.00 0.04 0.06 0.00 0.00 0.00 -0.38 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 -- 1199.6107 1228.8859 1299.9135 Red. masses -- 1.0923 1.1871 1.3896 Frc consts -- 0.9261 1.0563 1.3834 IR Inten -- 2.7144 1.7901 3.1492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.05 -0.06 0.00 -0.05 0.06 0.00 2 6 -0.04 -0.02 0.00 -0.05 0.00 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.04 -0.02 0.00 -0.05 0.00 0.00 -0.02 0.02 0.00 5 6 -0.01 -0.01 0.00 0.05 0.06 0.00 0.05 0.06 0.00 6 1 0.12 -0.08 0.00 0.43 -0.33 0.00 -0.40 0.30 0.00 7 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 -0.04 -0.01 0.00 8 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.19 0.00 9 1 0.45 -0.25 0.00 -0.40 0.19 0.00 0.04 -0.01 0.00 10 1 -0.12 -0.08 0.00 0.43 0.33 0.00 0.40 0.30 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.65 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 -- 1374.1927 1415.9760 1523.8674 Red. masses -- 2.6542 1.4786 1.9719 Frc consts -- 2.9531 1.7467 2.6979 IR Inten -- 10.6777 3.0939 21.1835 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 2 6 -0.10 -0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 3 6 0.00 0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 4 6 0.10 -0.05 0.00 -0.13 0.05 0.00 0.11 -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 -0.40 0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 7 1 -0.15 -0.07 0.00 -0.39 -0.23 0.00 -0.44 -0.19 0.00 8 1 0.00 -0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 9 1 0.15 -0.07 0.00 0.39 -0.23 0.00 -0.44 0.19 0.00 10 1 0.40 0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 11 1 0.00 -0.31 0.00 0.00 0.50 0.00 -0.08 0.00 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 -- 1580.2638 1656.6730 1676.8302 Red. masses -- 2.0693 3.4740 4.7964 Frc consts -- 3.0446 5.6177 7.9460 IR Inten -- 48.0021 31.7794 33.7084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.00 -0.01 -0.14 0.00 0.28 -0.09 0.00 2 6 0.06 -0.08 0.00 0.10 0.13 0.00 -0.26 -0.05 0.00 3 6 0.00 0.20 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 4 6 -0.06 -0.08 0.00 -0.10 0.13 0.00 -0.26 0.05 0.00 5 6 0.13 0.02 0.00 0.01 -0.14 0.00 0.28 0.09 0.00 6 1 0.25 -0.26 0.00 -0.07 -0.13 0.00 -0.32 0.35 0.00 7 1 -0.04 -0.16 0.00 -0.20 -0.02 0.00 0.19 0.22 0.00 8 1 0.00 -0.48 0.00 0.00 0.23 0.00 0.15 0.00 0.00 9 1 0.04 -0.16 0.00 0.20 -0.02 0.00 0.19 -0.22 0.00 10 1 -0.25 -0.26 0.00 0.07 -0.13 0.00 -0.32 -0.35 0.00 11 1 0.00 -0.60 0.00 0.00 -0.78 0.00 -0.14 0.00 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 -- 3224.5864 3241.0736 3242.5811 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6897 6.7572 6.7829 IR Inten -- 0.2807 0.7471 10.9673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.03 0.00 2 6 0.01 -0.02 0.00 0.03 -0.05 0.00 0.02 -0.04 0.00 3 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 4 6 0.01 0.02 0.00 -0.03 -0.05 0.00 0.02 0.04 0.00 5 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.03 0.00 6 1 -0.03 -0.05 0.00 -0.19 -0.27 0.00 -0.21 -0.30 0.00 7 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.26 0.49 0.00 8 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 9 1 -0.12 -0.21 0.00 0.30 0.55 0.00 -0.26 -0.49 0.00 10 1 -0.03 0.05 0.00 0.19 -0.27 0.00 -0.21 0.30 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -- 3252.8306 3254.2307 3568.7579 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8470 6.8677 8.1087 IR Inten -- 20.5058 0.2742 158.4262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 6 1 0.36 0.51 0.00 0.34 0.49 0.00 0.01 0.01 0.00 7 1 -0.16 0.29 0.00 -0.17 0.31 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 9 1 0.16 0.29 0.00 -0.17 -0.31 0.00 0.00 0.00 0.00 10 1 -0.36 0.51 0.00 0.35 -0.49 0.00 0.01 -0.01 0.00 11 1 0.00 -0.01 0.00 -0.02 0.00 0.00 1.00 0.00 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 -- 312.06874 318.54452 630.61326 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) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78315 5.66559 2.86188 Zero-point vibrational energy 270679.9 (Joules/Mol) 64.69406 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.66 581.35 892.72 928.38 973.93 (Kelvin) 1075.88 1230.27 1269.47 1427.16 1446.43 1471.16 1507.68 1513.86 1557.43 1564.29 1725.97 1768.09 1870.28 1977.15 2037.27 2192.50 2273.64 2383.58 2412.58 4639.45 4663.18 4665.35 4680.09 4682.11 5134.64 Zero-point correction= 0.103097 (Hartree/Particle) Thermal correction to Energy= 0.107468 Thermal correction to Enthalpy= 0.108412 Thermal correction to Gibbs Free Energy= 0.075597 Sum of electronic and zero-point Energies= -248.564977 Sum of electronic and thermal Energies= -248.560606 Sum of electronic and thermal Enthalpies= -248.559661 Sum of electronic and thermal Free Energies= -248.592477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.437 16.851 69.066 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.660 10.890 4.370 Vibration 1 0.760 1.486 0.991 Vibration 2 0.769 1.461 0.948 Vibration 3 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.169029D-34 -34.772038 -80.065575 Total V=0 0.445635D+13 12.648979 29.125352 Vib (Bot) 0.669926D-47 -47.173973 -108.622087 Vib (Bot) 1 0.456650D+00 -0.340417 -0.783838 Vib (Bot) 2 0.439796D+00 -0.356748 -0.821443 Vib (Bot) 3 0.235576D+00 -0.627870 -1.445723 Vib (V=0) 0.176622D+01 0.247044 0.568840 Vib (V=0) 1 0.117715D+01 0.070831 0.163094 Vib (V=0) 2 0.116590D+01 0.066661 0.153492 Vib (V=0) 3 0.105272D+01 0.022312 0.051374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896269D+05 4.952438 11.403410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085481 -0.000026415 0.000001574 2 6 -0.000066146 0.000017539 0.000000281 3 6 -0.000026044 0.000011189 -0.000001249 4 6 -0.000045530 -0.000027293 -0.000001519 5 6 0.000063945 0.000010241 0.000005077 6 1 -0.000018956 0.000011611 0.000000113 7 1 0.000056307 0.000015014 -0.000000252 8 1 0.000027361 -0.000002347 0.000000779 9 1 0.000053245 -0.000012659 -0.000000359 10 1 -0.000016215 -0.000009673 -0.000000729 11 1 0.000041503 -0.000000706 -0.000000239 12 7 -0.000154951 0.000013498 -0.000003476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154951 RMS 0.000038894 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 --- 0.01369 0.01379 0.02980 0.03192 0.05234 Eigenvalues --- 0.05351 0.06184 0.06611 0.07118 0.08045 Eigenvalues --- 0.08075 0.10768 0.10905 0.18494 0.20078 Eigenvalues --- 0.20325 0.20644 0.20794 0.29588 0.40334 Eigenvalues --- 0.42031 0.71177 0.72459 0.87004 1.04833 Eigenvalues --- 1.09450 1.18860 1.19087 1.33695 1.38345 Angle between quadratic step and forces= 62.44 degrees. Linear search not attempted -- first point. TrRot= -0.000051 -0.000001 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.26016 0.00009 0.00000 0.00001 -0.00004 -1.26020 Y1 -2.24926 -0.00003 0.00000 -0.00005 -0.00005 -2.24930 Z1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X2 1.35465 -0.00007 0.00000 -0.00006 -0.00011 1.35454 Y2 -2.28968 0.00002 0.00000 0.00004 0.00004 -2.28964 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X3 2.67500 -0.00003 0.00000 -0.00011 -0.00016 2.67483 Y3 0.00020 0.00001 0.00000 0.00002 0.00002 0.00022 Z3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X4 1.35424 -0.00005 0.00000 -0.00003 -0.00008 1.35416 Y4 2.28991 -0.00003 0.00000 -0.00004 -0.00004 2.28987 Z4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -1.26052 0.00006 0.00000 -0.00001 -0.00006 -1.26058 Y5 2.24908 0.00001 0.00000 0.00001 0.00001 2.24909 Z5 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00000 X6 -2.42888 -0.00002 0.00000 -0.00025 -0.00030 -2.42918 Y6 -3.92986 0.00001 0.00000 0.00012 0.00012 -3.92973 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.33271 0.00006 0.00000 0.00082 0.00077 2.33349 Y7 -4.08854 0.00002 0.00000 0.00048 0.00048 -4.08806 Z7 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 X8 4.72574 0.00003 0.00000 -0.00004 -0.00009 4.72565 Y8 0.00043 0.00000 0.00000 -0.00004 -0.00004 0.00039 Z8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 X9 2.33209 0.00005 0.00000 0.00077 0.00072 2.33281 Y9 4.08888 -0.00001 0.00000 -0.00044 -0.00044 4.08844 Z9 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 X10 -2.42958 -0.00002 0.00000 -0.00020 -0.00025 -2.42983 Y10 3.92944 -0.00001 0.00000 -0.00011 -0.00011 3.92933 Z10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 X11 -4.39540 0.00004 0.00000 -0.00009 -0.00015 -4.39555 Y11 -0.00036 0.00000 0.00000 0.00000 -0.00001 -0.00036 Z11 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X12 -2.47370 -0.00015 0.00000 -0.00020 -0.00025 -2.47395 Y12 -0.00022 0.00001 0.00000 0.00001 0.00001 -0.00021 Z12 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-7.429612D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|MC1210|24-Jan-20 13|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Title Card Required|| 1,1|C,-0.66685,-1.190255,-0.000003|C,0.716849,-1.211648,-0.000005|C,1. 415548,0.000108,0.000006|C,0.716634,1.211768,0.000003|C,-0.667037,1.19 0161,-0.000015|H,-1.285309,-2.079591,-0.000002|H,1.234418,-2.163561,-0 .000008|H,2.500752,0.000227,0.000002|H,1.234091,2.163741,0.000008|H,-1 .285676,2.079371,-0.000007|H,-2.325947,-0.00019,0.000017|N,-1.309028,- 0.000114,0.00001||Version=EM64W-G09RevC.01|State=1-A|HF=-248.668074|RM SD=2.680e-009|RMSF=3.889e-005|ZeroPoint=0.1030965|Thermal=0.1074683|Di pole=-0.7367852,-0.00008,0.0000033|DipoleDeriv=0.3548764,0.2717911,-0. 0000046,-0.1354387,0.0600958,0.0000064,-0.0000027,-0.0000016,0.080273, -0.2159793,-0.3779346,0.0000016,-0.1774867,-0.0546043,0.0000035,0.0000 004,-0.0000007,-0.0407162,0.3133314,0.0000041,0.0000034,0.0000287,0.25 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Job cpu time: 0 days 0 hours 5 minutes 5.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 16:13:51 2013.