Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\Be nzene\Pyridine\EKJ_pyridine_6-31G_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; ------------------------ Pyridine_6-31G(d,p)_freq ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.77399 -1.13003 0. C 0.62117 -1.13003 0. C 1.3187 0.07772 0. C 0.62105 1.28623 -0.0012 C -1.47138 0.07795 -0.00068 H -1.32375 -2.08235 0.00045 H 1.17067 -2.08254 0.00132 H 2.41838 0.0778 0.00063 H 1.17125 2.23837 -0.00126 H -1.3239 2.23843 -0.00263 H -2.57098 0.07813 -0.00086 N -0.77377 1.28615 -0.00168 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 -0.773994 -1.130031 0.000000 2 6 0 0.621166 -1.130031 0.000000 3 6 0 1.318704 0.077720 0.000000 4 6 0 0.621050 1.286229 -0.001199 5 6 0 -1.471376 0.077945 -0.000682 6 1 0 -1.323753 -2.082348 0.000450 7 1 0 1.170674 -2.082544 0.001315 8 1 0 2.418384 0.077800 0.000634 9 1 0 1.171250 2.238372 -0.001258 10 1 0 -1.323897 2.238432 -0.002631 11 1 0 -2.570980 0.078128 -0.000862 12 7 0 -0.773775 1.286151 -0.001678 --------------------------------------------------------------------- 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 3.413055 3.889707 3.413506 2.165528 2.165516 11 H 2.165365 3.413128 3.889684 3.412999 1.099604 12 N 2.416183 2.789946 2.416356 1.394825 1.395138 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 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 N 3.413102 3.889601 3.413209 2.165606 1.099761 11 12 11 H 0.000000 12 N 2.165471 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 -0.729028 1.208645 0.000006 2 6 0 -1.427391 0.000854 -0.000367 3 6 0 -0.731001 -1.207559 0.000195 4 6 0 0.664426 -1.208532 -0.000068 5 6 0 0.665801 1.207703 0.000259 6 1 0 -1.278262 2.161265 0.000013 7 1 0 -2.527046 0.001935 0.000211 8 1 0 -1.281389 -2.159593 0.000535 9 1 0 1.213288 -2.161447 0.000316 10 1 0 2.462315 -0.001426 -0.000390 11 1 0 1.216378 2.159540 0.000374 12 7 0 1.362554 -0.000992 -0.000174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6864696 5.4531729 2.7836893 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 212.7650094204 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= 8.30D-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) = -248.657074109 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0120 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= 8.66D+01 7.05D+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= 1.36D+01 9.40D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.08D-01 7.38D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.20D-04 2.03D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 8.31D-08 8.10D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 5.57D-11 2.17D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 3.12D-14 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 205 with 39 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -14.64386 -10.46358 -10.46346 -10.41714 -10.40885 Alpha occ. eigenvalues -- -10.40882 -1.18603 -1.02069 -0.98085 -0.85706 Alpha occ. eigenvalues -- -0.84559 -0.77223 -0.70196 -0.69247 -0.66055 Alpha occ. eigenvalues -- -0.64267 -0.62501 -0.57141 -0.57043 -0.50638 Alpha occ. eigenvalues -- -0.47439 Alpha virt. eigenvalues -- -0.26302 -0.21944 -0.14692 -0.07579 -0.07434 Alpha virt. eigenvalues -- -0.05106 -0.04594 -0.01215 0.01196 0.04776 Alpha virt. eigenvalues -- 0.06936 0.09291 0.10272 0.23380 0.24953 Alpha virt. eigenvalues -- 0.30663 0.31420 0.33522 0.35296 0.38693 Alpha virt. eigenvalues -- 0.39405 0.39747 0.40153 0.41201 0.43885 Alpha virt. eigenvalues -- 0.45822 0.49215 0.56397 0.58601 0.60679 Alpha virt. eigenvalues -- 0.62069 0.63162 0.64226 0.70248 0.71110 Alpha virt. eigenvalues -- 0.76121 0.78555 0.86969 0.88954 0.94124 Alpha virt. eigenvalues -- 0.95908 1.02174 1.03516 1.06395 1.16718 Alpha virt. eigenvalues -- 1.17453 1.19811 1.20006 1.21926 1.26633 Alpha virt. eigenvalues -- 1.49416 1.51167 1.54312 1.65741 1.66675 Alpha virt. eigenvalues -- 1.70184 1.72647 1.75235 1.76092 1.76142 Alpha virt. eigenvalues -- 1.81171 1.84832 1.85663 2.05455 2.06662 Alpha virt. eigenvalues -- 2.09657 2.11041 2.13006 2.17423 2.18550 Alpha virt. eigenvalues -- 2.18918 2.22818 2.23504 2.24409 2.26368 Alpha virt. eigenvalues -- 2.26379 2.35335 2.36907 2.38616 2.42131 Alpha virt. eigenvalues -- 2.52874 2.57188 2.57294 2.76574 2.79884 Alpha virt. eigenvalues -- 2.85610 2.92757 3.00604 3.01076 3.10897 Alpha virt. eigenvalues -- 3.23412 3.26171 3.68940 3.86597 3.93856 Alpha virt. eigenvalues -- 3.95826 4.11436 4.20738 4.53097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782058 0.515779 -0.025527 -0.032359 0.543385 0.381093 2 C 0.515779 4.756168 0.516074 -0.034082 -0.034080 -0.027468 3 C -0.025527 0.516074 4.782298 0.542954 -0.032376 0.004074 4 C -0.032359 -0.034082 0.542954 4.726825 -0.051216 0.000192 5 C 0.543385 -0.034080 -0.032376 -0.051216 4.726772 -0.033126 6 H 0.381093 -0.027468 0.004074 0.000192 -0.033126 0.489733 7 H -0.033245 0.377366 -0.033243 0.004336 0.004338 -0.004622 8 H 0.004071 -0.027460 0.381078 -0.033114 0.000193 -0.000116 9 H 0.000182 0.003351 -0.026212 0.378324 0.002352 0.000007 10 H 0.002662 -0.000014 0.002662 -0.023494 -0.023492 -0.000074 11 H -0.026198 0.003353 0.000181 0.002355 0.378348 -0.003316 12 N -0.012861 -0.040556 -0.012862 0.341347 0.341134 0.003079 7 8 9 10 11 12 1 C -0.033245 0.004071 0.000182 0.002662 -0.026198 -0.012861 2 C 0.377366 -0.027460 0.003351 -0.000014 0.003353 -0.040556 3 C -0.033243 0.381078 -0.026212 0.002662 0.000181 -0.012862 4 C 0.004336 -0.033114 0.378324 -0.023494 0.002355 0.341347 5 C 0.004338 0.000193 0.002352 -0.023492 0.378348 0.341134 6 H -0.004622 -0.000116 0.000007 -0.000074 -0.003316 0.003079 7 H 0.498791 -0.004620 -0.000108 0.000009 -0.000108 -0.000020 8 H -0.004620 0.489721 -0.003311 -0.000074 0.000007 0.003075 9 H -0.000108 -0.003311 0.470107 -0.003008 -0.000087 -0.035933 10 H 0.000009 -0.000074 -0.003008 0.352685 -0.003009 0.332705 11 H -0.000108 0.000007 -0.000087 -0.003009 0.470174 -0.035965 12 N -0.000020 0.003075 -0.035933 0.332705 -0.035965 6.629244 Mulliken charges: 1 1 C -0.099042 2 C -0.008432 3 C -0.099102 4 C 0.177932 5 C 0.177768 6 H 0.190544 7 H 0.191127 8 H 0.190549 9 H 0.214337 10 H 0.362440 11 H 0.214266 12 N -0.512386 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091502 2 C 0.182695 3 C 0.091447 4 C 0.392269 5 C 0.392034 12 N -0.149947 APT charges: 1 1 C -0.116673 2 C 0.217575 3 C -0.117008 4 C 0.169953 5 C 0.169476 6 H 0.109697 7 H 0.101422 8 H 0.109693 9 H 0.125704 10 H 0.318276 11 H 0.125637 12 N -0.213754 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006976 2 C 0.318997 3 C -0.007315 4 C 0.295657 5 C 0.295114 12 N 0.104522 Electronic spatial extent (au): = 443.7085 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9014 Y= -0.0023 Z= 0.0005 Tot= 1.9014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9482 YY= -20.0930 ZZ= -35.7728 XY= -0.0037 XZ= -0.0017 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9898 YY= 3.8450 ZZ= -11.8348 XY= -0.0037 XZ= -0.0017 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6118 YYY= -0.0145 ZZZ= 0.0001 XYY= 2.7453 XXY= -0.0023 XXZ= -0.0009 XZZ= 1.4821 YZZ= -0.0013 YYZ= 0.0061 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6506 YYYY= -204.1049 ZZZZ= -34.5739 XXXY= -0.0204 XXXZ= -0.0191 YYYX= -0.0107 YYYZ= -0.0067 ZZZX= -0.0015 ZZZY= -0.0007 XXYY= -67.3040 XXZZ= -53.7677 YYZZ= -55.0840 XXYZ= -0.0024 YYXZ= 0.0006 ZZXY= -0.0033 N-N= 2.127650094204D+02 E-N=-9.918648925217D+02 KE= 2.457120998400D+02 Exact polarizability: 65.996 -0.001 66.790 0.000 0.000 20.365 Approx polarizability: 114.112 -0.010 113.087 0.004 0.002 30.315 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 --- 0.0004 0.0006 0.0009 122.2863 123.1958 133.4392 Low frequencies --- 430.1227 433.5911 621.7804 Diagonal vibrational polarizability: 1.5299692 1.3947455 6.5686235 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 -- 427.9332 432.2590 621.7804 Red. masses -- 3.3472 2.9384 6.5117 Frc consts -- 0.3612 0.3235 1.4833 IR Inten -- 0.0325 0.0000 0.1679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 0.22 0.03 0.23 0.00 2 6 0.00 0.00 0.28 0.00 0.00 0.00 0.40 0.00 0.00 3 6 0.00 0.00 -0.16 0.00 0.00 -0.22 0.03 -0.23 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.20 -0.04 -0.21 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.20 -0.04 0.21 0.00 6 1 0.00 0.00 -0.31 0.00 0.00 0.40 -0.24 0.08 0.00 7 1 0.00 0.00 0.64 0.00 0.00 -0.01 0.40 0.00 0.00 8 1 0.00 0.00 -0.32 0.00 0.00 -0.39 -0.24 -0.08 0.00 9 1 0.00 0.00 -0.19 0.00 0.00 0.51 0.22 -0.07 0.00 10 1 0.00 0.00 0.34 0.00 0.00 -0.01 -0.35 0.00 0.00 11 1 0.00 0.00 -0.21 0.00 0.00 -0.51 0.22 0.07 0.00 12 7 0.00 0.00 0.23 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 646.8873 706.2063 831.0773 Red. masses -- 6.5215 3.1052 1.1996 Frc consts -- 1.6079 0.9124 0.4882 IR Inten -- 0.1022 20.2703 94.6777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.24 0.00 0.00 0.00 -0.17 0.00 0.00 0.02 2 6 0.00 0.16 0.00 0.00 0.00 0.12 0.00 0.00 0.07 3 6 0.25 0.24 0.00 0.00 0.00 -0.17 0.00 0.00 0.01 4 6 0.22 -0.22 0.00 0.00 0.00 0.18 0.00 0.00 0.07 5 6 -0.22 -0.22 0.00 0.00 0.00 0.18 0.00 0.00 0.07 6 1 -0.11 0.33 0.00 0.00 0.00 -0.07 0.00 0.00 -0.53 7 1 0.00 -0.22 0.00 0.00 0.00 0.47 0.00 0.00 -0.43 8 1 0.11 0.33 0.00 0.00 0.00 -0.07 0.00 0.00 -0.52 9 1 0.09 -0.31 0.00 0.00 0.00 0.54 0.00 0.00 -0.32 10 1 0.00 0.07 0.00 0.00 0.00 -0.11 0.00 0.00 -0.18 11 1 -0.09 -0.31 0.00 0.00 0.00 0.54 0.00 0.00 -0.33 12 7 0.00 -0.17 0.00 0.00 0.00 -0.21 0.00 0.00 -0.04 7 8 9 A A A Frequencies -- 929.1549 951.3072 1013.6184 Red. masses -- 1.2758 5.0434 1.2714 Frc consts -- 0.6489 2.6892 0.7696 IR Inten -- 0.0001 5.2371 12.1001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.15 -0.17 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.07 3 6 0.00 0.00 -0.05 0.15 0.17 0.00 0.00 0.00 0.05 4 6 0.00 0.00 -0.10 -0.02 0.24 0.00 0.00 0.00 -0.09 5 6 0.00 0.00 0.10 -0.02 -0.24 0.00 0.00 0.00 -0.09 6 1 0.00 0.00 -0.43 0.33 -0.09 0.00 0.00 0.00 -0.27 7 1 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 -0.40 8 1 0.00 0.00 0.43 0.33 0.09 0.00 0.00 0.00 -0.27 9 1 0.00 0.00 0.55 0.11 0.35 0.00 0.00 0.00 0.54 10 1 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.28 11 1 0.00 0.00 -0.55 0.11 -0.35 0.00 0.00 0.00 0.54 12 7 0.00 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 1040.7747 1046.7448 1056.9841 Red. masses -- 6.2781 1.3312 2.5326 Frc consts -- 4.0067 0.8594 1.6671 IR Inten -- 0.1041 0.0000 4.4076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.18 0.00 0.00 0.00 -0.10 -0.06 0.08 0.00 2 6 0.32 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 3 6 -0.11 -0.18 0.00 0.00 0.00 0.10 0.06 0.08 0.00 4 6 -0.16 0.30 0.00 0.00 0.00 -0.07 -0.04 0.16 0.00 5 6 -0.16 -0.30 0.00 0.00 0.00 0.07 0.04 0.15 0.00 6 1 -0.12 0.18 0.00 0.00 0.00 0.58 -0.31 -0.05 0.00 7 1 0.33 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.00 8 1 -0.12 -0.18 0.00 0.00 0.00 -0.58 0.32 -0.06 0.00 9 1 -0.22 0.30 0.00 0.00 0.00 0.39 -0.28 0.03 0.00 10 1 0.23 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 11 1 -0.22 -0.30 0.00 0.00 0.00 -0.39 0.28 0.02 0.00 12 7 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 13 14 15 A A A Frequencies -- 1070.4570 1093.8926 1122.8182 Red. masses -- 2.1814 1.3293 1.1330 Frc consts -- 1.4727 0.9372 0.8416 IR Inten -- 1.8380 0.2076 68.3761 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.17 0.00 0.00 0.00 0.08 0.00 0.00 0.00 2 6 0.17 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.01 3 6 0.01 0.17 0.00 0.00 0.00 0.08 0.00 0.00 0.00 4 6 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.02 6 1 -0.30 -0.36 0.00 0.00 0.00 -0.43 0.00 0.00 0.09 7 1 0.19 0.00 0.00 0.00 0.00 0.76 0.00 0.00 -0.05 8 1 -0.29 0.36 0.00 0.00 0.00 -0.43 0.00 0.00 0.09 9 1 -0.39 -0.24 0.00 0.00 0.00 0.04 0.00 0.00 -0.22 10 1 0.05 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.94 11 1 -0.39 0.24 0.00 0.00 0.00 0.04 0.00 0.00 -0.22 12 7 0.05 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.09 16 17 18 A A A Frequencies -- 1178.7613 1229.3214 1232.3545 Red. masses -- 2.4004 1.1984 1.1068 Frc consts -- 1.9651 1.0670 0.9903 IR Inten -- 5.3200 3.2484 3.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.00 0.06 0.03 0.00 -0.03 -0.03 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 3 6 -0.10 -0.01 0.00 0.06 -0.03 0.00 0.03 -0.03 0.00 4 6 0.17 0.08 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 5 6 -0.17 0.08 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 6 1 0.23 0.06 0.00 0.47 0.26 0.00 -0.42 -0.25 0.00 7 1 0.00 0.39 0.00 -0.01 0.00 0.00 0.00 0.71 0.00 8 1 -0.24 0.06 0.00 0.46 -0.26 0.00 0.42 -0.25 0.00 9 1 0.46 0.24 0.00 -0.39 -0.22 0.00 -0.07 -0.04 0.00 10 1 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 11 1 -0.45 0.24 0.00 -0.40 0.23 0.00 0.07 -0.04 0.00 12 7 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 1365.5065 1445.5430 1509.7234 Red. masses -- 1.3995 1.5301 1.7006 Frc consts -- 1.5374 1.8838 2.2838 IR Inten -- 6.1574 10.6572 12.4978 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.14 0.06 0.00 0.05 0.09 0.00 2 6 0.00 -0.09 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 3 6 -0.05 0.01 0.00 -0.14 0.06 0.00 0.05 -0.09 0.00 4 6 0.10 0.03 0.00 0.03 -0.03 0.00 0.10 0.08 0.00 5 6 -0.10 0.03 0.00 -0.03 -0.03 0.00 0.10 -0.08 0.00 6 1 0.12 0.04 0.00 -0.42 -0.27 0.00 -0.38 -0.15 0.00 7 1 0.00 0.21 0.00 0.00 -0.47 0.00 -0.09 0.00 0.00 8 1 -0.12 0.04 0.00 0.42 -0.27 0.00 -0.38 0.15 0.00 9 1 -0.51 -0.34 0.00 0.12 0.01 0.00 -0.48 -0.26 0.00 10 1 0.00 0.36 0.00 0.00 0.45 0.00 -0.08 0.00 0.00 11 1 0.51 -0.34 0.00 -0.13 0.02 0.00 -0.48 0.26 0.00 12 7 0.00 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1594.5860 1634.3011 1651.8115 Red. masses -- 2.1505 4.1441 2.0244 Frc consts -- 3.2217 6.5214 3.2544 IR Inten -- 23.2178 42.3182 59.2127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.27 0.08 0.00 -0.07 -0.09 0.00 2 6 0.00 0.25 0.00 -0.15 0.00 0.00 0.00 0.15 0.00 3 6 -0.02 -0.11 0.00 0.26 -0.09 0.00 0.07 -0.09 0.00 4 6 0.09 0.03 0.00 -0.22 -0.03 0.00 -0.04 0.07 0.00 5 6 -0.09 0.03 0.00 -0.22 0.03 0.00 0.04 0.07 0.00 6 1 0.00 -0.14 0.00 -0.37 -0.29 0.00 0.15 0.03 0.00 7 1 0.00 -0.55 0.00 -0.18 -0.01 0.00 0.00 -0.16 0.00 8 1 0.00 -0.14 0.00 -0.37 0.29 0.00 -0.15 0.03 0.00 9 1 -0.24 -0.18 0.00 0.22 0.26 0.00 -0.04 0.10 0.00 10 1 0.00 -0.61 0.00 0.09 0.00 0.00 0.00 0.90 0.00 11 1 0.24 -0.18 0.00 0.22 -0.27 0.00 0.04 0.10 0.00 12 7 0.00 0.05 0.00 0.08 0.00 0.00 0.00 -0.16 0.00 25 26 27 A A A Frequencies -- 2717.5367 3085.4820 3092.0132 Red. masses -- 1.0844 1.0905 1.0924 Frc consts -- 4.7186 6.1168 6.1536 IR Inten -- 178.1683 1.9545 0.4038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.00 0.03 -0.05 0.00 2 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.04 0.00 -0.03 -0.05 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 6 1 0.00 0.00 0.00 -0.24 0.42 0.00 -0.32 0.56 0.00 7 1 0.00 0.00 0.00 0.65 0.00 0.00 0.04 0.00 0.00 8 1 0.00 0.00 0.00 -0.26 -0.46 0.00 0.31 0.55 0.00 9 1 -0.01 0.01 0.00 -0.09 0.15 0.00 0.15 -0.26 0.00 10 1 1.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.08 -0.14 0.00 -0.15 -0.25 0.00 12 7 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3098.7304 3105.4246 3107.4858 Red. masses -- 1.0972 1.0981 1.1016 Frc consts -- 6.2071 6.2396 6.2675 IR Inten -- 10.5563 22.1259 0.7831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 2 6 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 -0.01 -0.03 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 4 6 -0.02 0.03 0.00 0.04 -0.05 0.00 0.02 -0.04 0.00 5 6 -0.02 -0.03 0.00 -0.03 -0.04 0.00 0.03 0.05 0.00 6 1 0.18 -0.32 0.00 -0.12 0.20 0.00 0.20 -0.34 0.00 7 1 0.71 0.00 0.00 0.05 0.00 0.00 0.24 0.00 0.00 8 1 0.15 0.28 0.00 0.18 0.30 0.00 0.15 0.26 0.00 9 1 0.18 -0.31 0.00 -0.37 0.61 0.00 -0.25 0.41 0.00 10 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 11 1 0.18 0.31 0.00 0.28 0.46 0.00 -0.35 -0.58 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 317.37463 330.95250 648.32711 X 1.00000 0.00015 -0.00001 Y -0.00015 1.00000 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27291 0.26171 0.13360 Rotational constants (GHZ): 5.68647 5.45317 2.78369 Zero-point vibrational energy 263420.5 (Joules/Mol) 62.95902 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 615.70 621.92 894.60 930.73 1016.07 (Kelvin) 1195.73 1336.84 1368.72 1458.37 1497.44 1506.03 1520.76 1540.15 1573.87 1615.48 1695.97 1768.72 1773.08 1964.66 2079.81 2172.15 2294.25 2351.39 2376.59 3909.92 4439.31 4448.71 4458.38 4468.01 4470.97 Zero-point correction= 0.100332 (Hartree/Particle) Thermal correction to Energy= 0.104563 Thermal correction to Enthalpy= 0.105507 Thermal correction to Gibbs Free Energy= 0.072865 Sum of electronic and zero-point Energies= -248.556743 Sum of electronic and thermal Energies= -248.552511 Sum of electronic and thermal Enthalpies= -248.551567 Sum of electronic and thermal Free Energies= -248.584209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.614 16.219 68.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.724 Vibrational 63.837 10.258 3.923 Vibration 1 0.789 1.409 0.865 Vibration 2 0.793 1.400 0.851 Q Log10(Q) Ln(Q) Total Bot 0.305238D-33 -33.515362 -77.171973 Total V=0 0.430394D+13 12.633866 29.090552 Vib (Bot) 0.116072D-45 -45.935272 -105.769872 Vib (Bot) 1 0.407819D+00 -0.389532 -0.896931 Vib (Bot) 2 0.402378D+00 -0.395366 -0.910364 Vib (V=0) 0.163665D+01 0.213957 0.492653 Vib (V=0) 1 0.114523D+01 0.058891 0.135602 Vib (V=0) 2 0.114180D+01 0.057590 0.132606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.934141D+05 4.970412 11.444798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007307535 0.000206560 -0.000025546 2 6 0.004287161 -0.007879609 0.000135865 3 6 0.003464534 0.006936010 -0.000060877 4 6 -0.015896572 0.001232447 0.000034361 5 6 0.006752075 0.014772130 -0.000074702 6 1 0.002427327 0.010833898 0.000001842 7 1 -0.004734492 0.008249040 -0.000055687 8 1 -0.010641177 0.003311378 -0.000010022 9 1 -0.012908126 -0.005333337 -0.000022609 10 1 0.027880295 -0.048215175 0.000055597 11 1 0.011030638 0.008470150 0.000001715 12 7 -0.004354128 0.007416507 0.000020062 ------------------------------------------------------------------- Cartesian Forces: Max 0.048215175 RMS 0.011321651 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 --- 0.01623 0.01816 0.03387 0.04509 0.05567 Eigenvalues --- 0.05769 0.06290 0.06672 0.07722 0.08720 Eigenvalues --- 0.10081 0.10145 0.10465 0.16249 0.18308 Eigenvalues --- 0.21008 0.21485 0.21708 0.30293 0.34999 Eigenvalues --- 0.37843 0.61979 0.64172 0.72263 0.88629 Eigenvalues --- 0.96883 1.04705 1.10402 1.24227 1.25751 Quadratic step=4.626D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.205D-02. Angle between NR and scaled steps= 9.45 degrees. Angle between quadratic step and forces= 31.56 degrees. Linear search not attempted -- first point. TrRot= 0.000881 -0.001528 0.000034 -0.000002 -0.000015 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.46264 -0.00731 0.00000 -0.00784 -0.00697 -1.46960 Y1 -2.13545 0.00021 0.00000 0.01713 0.01561 -2.11984 Z1 0.00000 -0.00003 0.00000 -0.00006 -0.00005 -0.00005 X2 1.17383 0.00429 0.00000 -0.00408 -0.00320 1.17063 Y2 -2.13545 -0.00788 0.00000 0.00657 0.00503 -2.13042 Z2 0.00000 0.00014 0.00000 0.00048 0.00053 0.00053 X3 2.49199 0.00346 0.00000 -0.01105 -0.01017 2.48182 Y3 0.14687 0.00694 0.00000 0.01590 0.01436 0.16123 Z3 0.00000 -0.00006 0.00000 -0.00021 -0.00014 -0.00014 X4 1.17361 -0.01590 0.00000 -0.03304 -0.03215 1.14146 Y4 2.43062 0.00123 0.00000 -0.01349 -0.01502 2.41560 Z4 -0.00227 0.00003 0.00000 0.00012 0.00018 -0.00209 X5 -2.78050 0.00675 0.00000 0.02813 0.02901 -2.75149 Y5 0.14729 0.01477 0.00000 0.02249 0.02097 0.16826 Z5 -0.00129 -0.00007 0.00000 -0.00030 -0.00031 -0.00160 X6 -2.50153 0.00243 0.00000 -0.01751 -0.01664 -2.51817 Y6 -3.93507 0.01083 0.00000 0.05304 0.05152 -3.88355 Z6 0.00085 0.00000 0.00000 -0.00002 -0.00002 0.00083 X7 2.21225 -0.00473 0.00000 -0.01565 -0.01479 2.19747 Y7 -3.93544 0.00825 0.00000 0.02747 0.02593 -3.90950 Z7 0.00248 -0.00006 0.00000 -0.00030 -0.00023 0.00225 X8 4.57008 -0.01064 0.00000 -0.03742 -0.03654 4.53355 Y8 0.14702 0.00331 0.00000 0.04176 0.04022 0.18724 Z8 0.00120 -0.00001 0.00000 -0.00027 -0.00017 0.00103 X9 2.21334 -0.01291 0.00000 -0.10985 -0.10895 2.10439 Y9 4.22991 -0.00533 0.00000 0.00186 0.00032 4.23023 Z9 -0.00238 -0.00002 0.00000 -0.00025 -0.00018 -0.00256 X10 -2.50180 0.02788 0.00000 0.11361 0.11450 -2.38730 Y10 4.23002 -0.04822 0.00000 -0.19631 -0.19783 4.03219 Z10 -0.00497 0.00006 0.00000 0.00037 0.00037 -0.00460 X11 -4.85845 0.01103 0.00000 0.05314 0.05402 -4.80442 Y11 0.14764 0.00847 0.00000 0.09586 0.09435 0.24199 Z11 -0.00163 0.00000 0.00000 -0.00015 -0.00019 -0.00182 X12 -1.46222 -0.00435 0.00000 0.03098 0.03187 -1.43035 Y12 2.43047 0.00742 0.00000 -0.05394 -0.05546 2.37501 Z12 -0.00317 0.00002 0.00000 0.00020 0.00022 -0.00295 Item Value Threshold Converged? Maximum Force 0.048215 0.000450 NO RMS Force 0.011322 0.000300 NO Maximum Displacement 0.197829 0.001800 NO RMS Displacement 0.049995 0.001200 NO Predicted change in Energy=-1.102654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|EJ410 |20-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||Pyridine_6-31G(d,p)_freq||1,1|C,-0.7739938,-1.13003094,0. |C,0.6211662,-1.13003094,0.|C,1.3187042,0.07772006,0.|C,0.6210502,1.28 622906,-0.001199|C,-1.4713758,0.07794506,-0.000682|H,-1.3237528,-2.082 34794,0.00045|H,1.1706742,-2.08254394,0.001315|H,2.4183842,0.07780006, 0.000634|H,1.1712502,2.23837206,-0.001258|H,-1.3238968,2.23843206,-0.0 02631|H,-2.5709798,0.07812806,-0.000862|N,-0.7737748,1.28615106,-0.001 678||Version=EM64W-G09RevD.01|State=1-A|HF=-248.6570741|RMSD=7.415e-00 9|RMSF=1.132e-002|ZeroPoint=0.1003316|Thermal=0.1045628|Dipole=-0.3736 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.00000304,-0.00000730,-0.00080822,0.00014578,-0.00039986,0.15274501||0 .00730753,-0.00020656,0.00002555,-0.00428716,0.00787961,-0.00013587,-0 .00346453,-0.00693601,0.00006088,0.01589657,-0.00123245,-0.00003436,-0 .00675207,-0.01477213,0.00007470,-0.00242733,-0.01083390,-0.00000184,0 .00473449,-0.00824904,0.00005569,0.01064118,-0.00331138,0.00001002,0.0 1290813,0.00533334,0.00002261,-0.02788029,0.04821518,-0.00005560,-0.01 103064,-0.00847015,-0.00000171,0.00435413,-0.00741651,-0.00002006|||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 20:39:21 2014.