Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4768. 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 15-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\SC_PYRIDINE_ frequency.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # freq ub3lyp/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=-5,116=2,140=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 frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 1.44859 0.00005 -0.00002 C 0.71014 1.21549 0.00001 C -0.65464 1.21395 0.00002 C -0.65455 -1.21399 0.00002 C 0.71025 -1.21542 0.00002 H 2.53097 0.00012 -0.00005 H 1.22272 2.17257 0.00005 H -1.26044 2.11108 0.00007 H -2.35636 -0.00009 0.00029 H -1.26023 -2.1112 0.00005 H 1.22287 -2.17249 0.00007 N -1.35118 -0.00006 -0.00011 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 1.448588 0.000050 -0.000020 2 6 0 0.710140 1.215485 0.000010 3 6 0 -0.654642 1.213946 0.000023 4 6 0 -0.654548 -1.213989 0.000015 5 6 0 0.710249 -1.215418 0.000018 6 1 0 2.530967 0.000121 -0.000052 7 1 0 1.222716 2.172572 0.000052 8 1 0 -1.260442 2.111079 0.000070 9 1 0 -2.356364 -0.000085 0.000293 10 1 0 -1.260232 -2.111201 0.000054 11 1 0 1.222867 -2.172485 0.000067 12 7 0 -1.351177 -0.000063 -0.000109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422177 0.000000 3 C 2.428399 1.364783 0.000000 4 C 2.428389 2.786524 2.427935 0.000000 5 C 1.422149 2.430903 2.786528 1.364798 0.000000 6 H 1.082379 2.189183 3.409029 3.409042 2.189189 7 H 2.184232 1.085702 2.107946 3.872069 3.426529 8 H 3.434427 2.164551 1.082516 3.379820 3.866420 9 H 3.804952 3.298645 2.090390 2.090392 3.298659 10 H 3.434398 3.866420 3.379843 1.082517 2.164537 11 H 2.184229 3.426548 3.872074 2.107938 1.085705 12 N 2.799765 2.393028 1.399635 1.399610 2.393024 6 7 8 9 10 6 H 0.000000 7 H 2.535954 0.000000 8 H 4.339461 2.483919 0.000000 9 H 4.887331 4.186914 2.378667 0.000000 10 H 4.339455 4.951337 4.222280 2.378722 0.000000 11 H 2.536009 4.345057 4.951338 4.186910 2.483855 12 N 3.882144 3.368274 2.113091 1.005187 2.113096 11 12 11 H 0.000000 12 N 3.368252 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448588 0.000049 -0.000020 2 6 0 0.710141 1.215484 0.000010 3 6 0 -0.654641 1.213946 0.000023 4 6 0 -0.654549 -1.213989 0.000015 5 6 0 0.710248 -1.215419 0.000018 6 1 0 2.530967 0.000119 -0.000052 7 1 0 1.222717 2.172571 0.000052 8 1 0 -1.260441 2.111080 0.000070 9 1 0 -2.356364 -0.000084 0.000293 10 1 0 -1.260233 -2.111200 0.000054 11 1 0 1.222866 -2.172486 0.000067 12 7 0 -1.351177 -0.000062 -0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579360 5.5291782 2.7964081 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.6511498911 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= 8.08D-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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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(UB3LYP) = -248.847728438 A.U. after 18 cycles NFock= 18 Conv=0.15D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7706 S= 0.5103 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7706, after 0.7503 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 22 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 22 NOB= 21 NVA= 98 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 and R2 ints in memory in canonical form, NReq=53663138. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.09D-14 2.56D-09 XBig12= 1.80D+02 7.08D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.09D-14 2.56D-09 XBig12= 3.61D+01 1.32D+00. 36 vectors produced by pass 2 Test12= 1.09D-14 2.56D-09 XBig12= 7.32D-01 3.36D-01. 36 vectors produced by pass 3 Test12= 1.09D-14 2.56D-09 XBig12= 4.46D-03 1.04D-02. 36 vectors produced by pass 4 Test12= 1.09D-14 2.56D-09 XBig12= 2.50D-05 8.91D-04. 36 vectors produced by pass 5 Test12= 1.09D-14 2.56D-09 XBig12= 9.94D-08 5.01D-05. 23 vectors produced by pass 6 Test12= 1.09D-14 2.56D-09 XBig12= 3.48D-10 3.02D-06. 8 vectors produced by pass 7 Test12= 1.09D-14 2.56D-09 XBig12= 1.81D-12 2.34D-07. 1 vectors produced by pass 8 Test12= 1.09D-14 2.56D-09 XBig12= 6.69D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 248 with 39 vectors. Isotropic polarizability for W= 0.000000 52.92 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: Alpha Orbitals: Occupied (A) (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) Beta Orbitals: 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 2-A. Alpha occ. eigenvalues -- -14.36551 -10.20936 -10.20935 -10.17582 -10.17582 Alpha occ. eigenvalues -- -10.16120 -0.94619 -0.78381 -0.75245 -0.63551 Alpha occ. eigenvalues -- -0.61149 -0.55092 -0.47880 -0.45916 -0.43657 Alpha occ. eigenvalues -- -0.42462 -0.39718 -0.35339 -0.34261 -0.28180 Alpha occ. eigenvalues -- -0.26017 -0.10089 Alpha virt. eigenvalues -- 0.01147 0.07135 0.12950 0.13537 0.14307 Alpha virt. eigenvalues -- 0.15593 0.18189 0.19274 0.25867 0.28397 Alpha virt. eigenvalues -- 0.31399 0.32608 0.43878 0.47595 0.52951 Alpha virt. eigenvalues -- 0.52954 0.56051 0.56747 0.59571 0.60148 Alpha virt. eigenvalues -- 0.61525 0.62679 0.63252 0.65844 0.67227 Alpha virt. eigenvalues -- 0.70133 0.80279 0.82155 0.82289 0.83378 Alpha virt. eigenvalues -- 0.84448 0.84767 0.91643 0.92637 0.98412 Alpha virt. eigenvalues -- 0.99057 1.08383 1.11938 1.15087 1.16998 Alpha virt. eigenvalues -- 1.25568 1.26099 1.29478 1.40185 1.40251 Alpha virt. eigenvalues -- 1.41947 1.43613 1.45029 1.49597 1.71254 Alpha virt. eigenvalues -- 1.75450 1.77306 1.89686 1.89882 1.96085 Alpha virt. eigenvalues -- 1.97869 1.98289 1.98794 1.98842 2.02633 Alpha virt. eigenvalues -- 2.08750 2.10640 2.26991 2.31340 2.35613 Alpha virt. eigenvalues -- 2.36785 2.38024 2.40467 2.40672 2.44780 Alpha virt. eigenvalues -- 2.45040 2.45941 2.49261 2.49799 2.50512 Alpha virt. eigenvalues -- 2.58831 2.60762 2.61867 2.66433 2.78805 Alpha virt. eigenvalues -- 2.81094 2.82252 3.05273 3.05697 3.11764 Alpha virt. eigenvalues -- 3.24544 3.25653 3.26344 3.38607 3.50304 Alpha virt. eigenvalues -- 3.53185 3.94965 4.09822 4.18458 4.18695 Alpha virt. eigenvalues -- 4.36499 4.44997 4.78775 Beta occ. eigenvalues -- -14.35941 -10.20556 -10.20555 -10.17744 -10.17744 Beta occ. eigenvalues -- -10.15411 -0.93478 -0.77596 -0.74552 -0.62098 Beta occ. eigenvalues -- -0.61012 -0.54783 -0.47275 -0.45476 -0.43461 Beta occ. eigenvalues -- -0.42295 -0.37063 -0.35011 -0.34057 -0.25176 Beta occ. eigenvalues -- -0.24157 Beta virt. eigenvalues -- -0.00829 0.01878 0.07414 0.13155 0.14442 Beta virt. eigenvalues -- 0.16123 0.16326 0.18391 0.19672 0.26362 Beta virt. eigenvalues -- 0.28926 0.31607 0.32893 0.44032 0.48276 Beta virt. eigenvalues -- 0.53378 0.54256 0.56355 0.57303 0.60552 Beta virt. eigenvalues -- 0.60619 0.62872 0.63525 0.63828 0.66341 Beta virt. eigenvalues -- 0.67544 0.71693 0.82308 0.82388 0.82640 Beta virt. eigenvalues -- 0.83490 0.84511 0.85140 0.92052 0.92894 Beta virt. eigenvalues -- 0.99137 0.99232 1.08597 1.12338 1.15607 Beta virt. eigenvalues -- 1.17127 1.26211 1.27358 1.30548 1.41061 Beta virt. eigenvalues -- 1.41426 1.43201 1.44590 1.45145 1.50011 Beta virt. eigenvalues -- 1.71759 1.77099 1.77462 1.89911 1.90222 Beta virt. eigenvalues -- 1.96530 1.98806 1.98863 1.99133 2.00137 Beta virt. eigenvalues -- 2.03336 2.09688 2.11395 2.28957 2.32099 Beta virt. eigenvalues -- 2.35673 2.36981 2.38308 2.40646 2.40766 Beta virt. eigenvalues -- 2.45350 2.45523 2.45916 2.50221 2.50833 Beta virt. eigenvalues -- 2.51012 2.59024 2.61213 2.62865 2.67703 Beta virt. eigenvalues -- 2.79614 2.81212 2.82840 3.05367 3.05967 Beta virt. eigenvalues -- 3.12276 3.24581 3.25739 3.26503 3.38772 Beta virt. eigenvalues -- 3.50616 3.53255 3.95284 4.10576 4.18784 Beta virt. eigenvalues -- 4.19622 4.37658 4.45322 4.79368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981158 0.478297 -0.050934 -0.050938 0.478316 0.372313 2 C 0.478297 4.770138 0.611452 -0.033294 -0.009273 -0.042200 3 C -0.050934 0.611452 4.826453 -0.026890 -0.033295 0.005360 4 C -0.050938 -0.033294 -0.026890 4.826469 0.611439 0.005360 5 C 0.478316 -0.009273 -0.033295 0.611439 4.770129 -0.042199 6 H 0.372313 -0.042200 0.005360 0.005360 -0.042199 0.643936 7 H -0.036461 0.373136 -0.046031 0.000541 0.004765 -0.005966 8 H 0.003968 -0.033167 0.376446 0.003412 0.000431 -0.000165 9 H 0.000258 0.004349 -0.031478 -0.031478 0.004349 0.000014 10 H 0.003968 0.000431 0.003412 0.376446 -0.033168 -0.000165 11 H -0.036462 0.004765 0.000541 -0.046030 0.373135 -0.005966 12 N -0.029299 -0.019290 0.271148 0.271147 -0.019289 0.000115 7 8 9 10 11 12 1 C -0.036461 0.003968 0.000258 0.003968 -0.036462 -0.029299 2 C 0.373136 -0.033167 0.004349 0.000431 0.004765 -0.019290 3 C -0.046031 0.376446 -0.031478 0.003412 0.000541 0.271148 4 C 0.000541 0.003412 -0.031478 0.376446 -0.046030 0.271147 5 C 0.004765 0.000431 0.004349 -0.033168 0.373135 -0.019289 6 H -0.005966 -0.000165 0.000014 -0.000165 -0.005966 0.000115 7 H 0.631015 -0.005672 -0.000163 0.000015 -0.000182 0.004293 8 H -0.005672 0.614055 -0.005114 -0.000206 0.000015 -0.050573 9 H -0.000163 -0.005114 0.443841 -0.005114 -0.000163 0.363580 10 H 0.000015 -0.000206 -0.005114 0.614056 -0.005673 -0.050572 11 H -0.000182 0.000015 -0.000163 -0.005673 0.631018 0.004293 12 N 0.004293 -0.050573 0.363580 -0.050572 0.004293 6.798446 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.674680 -0.048008 -0.027264 -0.027267 -0.048010 0.004741 2 C -0.048008 -0.125853 0.039070 0.005625 0.000276 -0.000079 3 C -0.027264 0.039070 0.358126 0.016263 0.005625 -0.000112 4 C -0.027267 0.005625 0.016263 0.358190 0.039074 -0.000112 5 C -0.048010 0.000276 0.005625 0.039074 -0.125865 -0.000079 6 H 0.004741 -0.000079 -0.000112 -0.000112 -0.000079 -0.031812 7 H -0.000917 0.001306 -0.000909 -0.000014 -0.000020 0.000194 8 H 0.000105 -0.000781 0.002842 -0.000023 -0.000047 0.000004 9 H -0.000001 -0.000158 0.000100 0.000100 -0.000158 -0.000001 10 H 0.000105 -0.000047 -0.000023 0.002843 -0.000781 0.000004 11 H -0.000917 -0.000020 -0.000014 -0.000909 0.001306 0.000194 12 N 0.011636 -0.006522 -0.116063 -0.116079 -0.006522 -0.000032 7 8 9 10 11 12 1 C -0.000917 0.000105 -0.000001 0.000105 -0.000917 0.011636 2 C 0.001306 -0.000781 -0.000158 -0.000047 -0.000020 -0.006522 3 C -0.000909 0.002842 0.000100 -0.000023 -0.000014 -0.116063 4 C -0.000014 -0.000023 0.000100 0.002843 -0.000909 -0.116079 5 C -0.000020 -0.000047 -0.000158 -0.000781 0.001306 -0.006522 6 H 0.000194 0.000004 -0.000001 0.000004 0.000194 -0.000032 7 H 0.003880 0.000210 0.000000 0.000000 0.000002 0.000082 8 H 0.000210 -0.017316 0.000260 0.000008 0.000000 0.000040 9 H 0.000000 0.000260 -0.012041 0.000260 0.000000 0.000115 10 H 0.000000 0.000008 0.000260 -0.017319 0.000210 0.000040 11 H 0.000002 0.000000 0.000000 0.000210 0.003881 0.000082 12 N 0.000082 0.000040 0.000115 0.000040 0.000082 0.469779 Mulliken charges and spin densities: 1 2 1 C -0.114184 0.538883 2 C -0.105343 -0.135191 3 C 0.093815 0.277642 4 C 0.093817 0.277690 5 C -0.105339 -0.135203 6 H 0.069562 -0.027088 7 H 0.080710 0.003816 8 H 0.096570 -0.014697 9 H 0.257117 -0.011525 10 H 0.096569 -0.014700 11 H 0.080708 0.003817 12 N -0.544001 0.236556 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.044621 0.511795 2 C -0.024633 -0.131375 3 C 0.190385 0.262944 4 C 0.190386 0.262991 5 C -0.024631 -0.131386 12 N -0.286884 0.225031 APT charges: 1 1 C -0.298992 2 C 0.120047 3 C 0.049300 4 C 0.049289 5 C 0.120072 6 H 0.021835 7 H 0.020886 8 H 0.036262 9 H 0.220388 10 H 0.036263 11 H 0.020884 12 N -0.396233 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.277158 2 C 0.140933 3 C 0.085562 4 C 0.085552 5 C 0.140956 12 N -0.175845 Electronic spatial extent (au): = 461.2606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9482 Y= 0.0000 Z= 0.0007 Tot= 1.9482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6794 YY= -31.5800 ZZ= -39.2142 XY= 0.0001 XZ= -0.0017 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4785 YY= 1.5779 ZZ= -6.0563 XY= 0.0001 XZ= -0.0017 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9090 YYY= -0.0005 ZZZ= 0.0003 XYY= -2.3142 XXY= 0.0001 XXZ= 0.0037 XZZ= -2.1031 YZZ= -0.0001 YYZ= 0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -239.0261 YYYY= -270.6594 ZZZZ= -39.9018 XXXY= 0.0009 XXXZ= -0.0093 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -86.6897 XXZZ= -59.6736 YYZZ= -61.7088 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 2.136511498911D+02 E-N=-1.004341755504D+03 KE= 2.464166319966D+02 Exact polarizability: 70.786 0.000 66.482 -0.001 0.000 21.481 Approx polarizability: 121.727 0.002 96.583 0.000 0.000 32.068 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.05774 64.91400 23.16293 21.65298 2 C(13) -0.02467 -27.73358 -9.89603 -9.25093 3 C(13) 0.02461 27.66698 9.87227 9.22871 4 C(13) 0.02462 27.67213 9.87410 9.23043 5 C(13) -0.02467 -27.73552 -9.89672 -9.25158 6 H(1) -0.00848 -37.90957 -13.52708 -12.64527 7 H(1) 0.00114 5.11412 1.82485 1.70589 8 H(1) -0.00489 -21.87913 -7.80702 -7.29809 9 H(1) -0.00535 -23.92002 -8.53526 -7.97886 10 H(1) -0.00490 -21.88251 -7.80822 -7.29922 11 H(1) 0.00114 5.11487 1.82511 1.70614 12 N(14) 0.04462 14.41573 5.14389 4.80857 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.265360 -0.282095 0.547455 2 Atom 0.052473 0.040965 -0.093438 3 Atom -0.157571 -0.149290 0.306861 4 Atom -0.157595 -0.149314 0.306910 5 Atom 0.052477 0.040972 -0.093449 6 Atom 0.038696 -0.039507 0.000811 7 Atom 0.005002 0.001761 -0.006763 8 Atom -0.008282 0.011405 -0.003122 9 Atom 0.043641 -0.035268 -0.008374 10 Atom -0.008289 0.011410 -0.003122 11 Atom 0.005003 0.001760 -0.006763 12 Atom -0.342884 -0.346528 0.689412 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000030 0.000005 2 Atom -0.008687 -0.000004 0.000007 3 Atom 0.000781 0.000016 0.000004 4 Atom -0.000781 0.000011 -0.000008 5 Atom 0.008691 -0.000003 -0.000008 6 Atom 0.000005 0.000000 0.000000 7 Atom -0.000617 0.000000 0.000000 8 Atom -0.021212 -0.000001 0.000003 9 Atom 0.000001 -0.000017 0.000000 10 Atom 0.021213 -0.000001 -0.000003 11 Atom 0.000617 0.000000 0.000000 12 Atom 0.000000 0.000230 -0.000004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2821 -37.854 -13.507 -12.627 0.0000 1.0000 0.0000 1 C(13) Bbb -0.2654 -35.609 -12.706 -11.878 1.0000 0.0000 0.0000 Bcc 0.5475 73.463 26.213 24.505 0.0000 0.0000 1.0000 Baa -0.0934 -12.538 -4.474 -4.182 0.0000 0.0000 1.0000 2 C(13) Bbb 0.0363 4.871 1.738 1.625 0.4732 0.8810 0.0000 Bcc 0.0571 7.667 2.736 2.558 0.8810 -0.4732 0.0000 Baa -0.1576 -21.154 -7.548 -7.056 0.9957 -0.0930 0.0000 3 C(13) Bbb -0.1492 -20.023 -7.145 -6.679 0.0930 0.9957 0.0000 Bcc 0.3069 41.178 14.693 13.735 0.0000 0.0000 1.0000 Baa -0.1577 -21.158 -7.550 -7.057 0.9957 0.0931 0.0000 4 C(13) Bbb -0.1492 -20.027 -7.146 -6.680 -0.0931 0.9957 0.0000 Bcc 0.3069 41.184 14.696 13.738 0.0000 0.0000 1.0000 Baa -0.0934 -12.540 -4.475 -4.183 0.0000 0.0001 1.0000 5 C(13) Bbb 0.0363 4.871 1.738 1.625 -0.4733 0.8809 0.0000 Bcc 0.0571 7.669 2.736 2.558 0.8809 0.4733 0.0000 Baa -0.0395 -21.079 -7.522 -7.031 -0.0001 1.0000 0.0000 6 H(1) Bbb 0.0008 0.433 0.154 0.144 0.0000 0.0000 1.0000 Bcc 0.0387 20.646 7.367 6.887 1.0000 0.0001 0.0000 Baa -0.0068 -3.608 -1.288 -1.204 0.0000 0.0000 1.0000 7 H(1) Bbb 0.0016 0.879 0.314 0.293 0.1810 0.9835 0.0000 Bcc 0.0051 2.729 0.974 0.910 0.9835 -0.1810 0.0000 Baa -0.0218 -11.644 -4.155 -3.884 0.8429 0.5381 0.0000 8 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.0001 -0.0001 1.0000 Bcc 0.0249 13.310 4.749 4.440 -0.5381 0.8429 0.0001 Baa -0.0353 -18.817 -6.714 -6.277 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0084 -4.468 -1.594 -1.490 0.0003 0.0000 1.0000 Bcc 0.0436 23.285 8.309 7.767 1.0000 0.0000 -0.0003 Baa -0.0218 -11.646 -4.156 -3.885 0.8429 -0.5380 0.0000 10 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.0001 0.0001 1.0000 Bcc 0.0249 13.312 4.750 4.440 0.5380 0.8429 -0.0001 Baa -0.0068 -3.609 -1.288 -1.204 0.0000 0.0000 1.0000 11 H(1) Bbb 0.0016 0.878 0.313 0.293 -0.1808 0.9835 0.0000 Bcc 0.0051 2.730 0.974 0.911 0.9835 0.1808 0.0000 Baa -0.3465 -13.365 -4.769 -4.458 0.0001 1.0000 0.0000 12 N(14) Bbb -0.3429 -13.224 -4.719 -4.411 1.0000 -0.0001 -0.0002 Bcc 0.6894 26.589 9.488 8.869 0.0002 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -252.1317 -9.0082 -7.6210 -0.0008 -0.0007 0.0004 Low frequencies --- 3.6141 242.7426 437.0176 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5334579 1.5385462 48.9850947 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 -- -252.1304 242.7423 437.0176 Red. masses -- 1.4488 2.0286 3.4328 Frc consts -- 0.0543 0.0704 0.3863 IR Inten -- 99.4060 0.0856 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.24 3 6 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.23 4 6 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 0.23 5 6 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.24 6 1 0.00 0.00 0.00 0.00 0.00 0.30 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 0.41 8 1 0.00 0.00 0.05 0.00 0.00 -0.36 0.00 0.00 -0.47 9 1 0.00 0.00 0.98 0.00 0.00 0.63 0.00 0.00 0.00 10 1 0.00 0.00 0.05 0.00 0.00 -0.36 0.00 0.00 0.47 11 1 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 -0.41 12 7 0.00 0.00 -0.17 0.00 0.00 0.16 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 573.6493 600.0420 620.6304 Red. masses -- 6.4355 1.1783 3.7510 Frc consts -- 1.2477 0.2500 0.8513 IR Inten -- 0.3222 56.7855 2.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.20 2 6 0.03 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 -0.22 3 6 -0.02 -0.23 0.00 0.00 0.00 0.02 0.00 0.00 0.21 4 6 -0.02 0.23 0.00 0.00 0.00 0.02 0.00 0.00 0.21 5 6 0.03 0.24 0.00 0.00 0.00 0.01 0.00 0.00 -0.22 6 1 0.36 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 0.56 7 1 -0.25 -0.08 0.00 0.00 0.00 -0.22 0.00 0.00 -0.33 8 1 0.26 -0.04 0.00 0.00 0.00 -0.12 0.00 0.00 0.16 9 1 -0.34 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.41 10 1 0.26 0.04 0.00 0.00 0.00 -0.12 0.00 0.00 0.16 11 1 -0.25 0.08 0.00 0.00 0.00 -0.22 0.00 0.00 -0.33 12 7 -0.34 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 639.7595 677.1197 706.4015 Red. masses -- 6.0610 1.3513 1.2614 Frc consts -- 1.4616 0.3650 0.3709 IR Inten -- 0.4990 40.8570 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.11 0.00 0.00 0.00 2 6 0.22 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.22 -0.23 0.00 0.00 0.00 -0.08 0.00 0.00 0.10 4 6 -0.22 -0.23 0.00 0.00 0.00 -0.08 0.00 0.00 -0.10 5 6 -0.22 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 6 1 0.00 -0.24 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 7 1 0.03 0.34 0.00 0.00 0.00 0.20 0.00 0.00 -0.26 8 1 0.10 -0.31 0.00 0.00 0.00 0.65 0.00 0.00 -0.65 9 1 0.00 0.21 0.00 0.00 0.00 0.13 0.00 0.00 0.00 10 1 -0.10 -0.31 0.00 0.00 0.00 0.65 0.00 0.00 0.65 11 1 -0.03 0.34 0.00 0.00 0.00 0.20 0.00 0.00 0.26 12 7 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 917.8775 921.1746 966.4924 Red. masses -- 1.1900 1.2570 2.9058 Frc consts -- 0.5907 0.6285 1.5992 IR Inten -- 0.8571 0.0000 39.9944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.10 0.11 0.02 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.02 0.18 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.02 -0.17 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.10 0.11 -0.02 0.00 6 1 0.00 0.00 0.20 0.00 0.00 0.00 -0.05 0.00 0.00 7 1 0.00 0.00 -0.62 0.00 0.00 0.65 0.44 -0.14 0.00 8 1 0.00 0.00 0.29 0.00 0.00 -0.24 0.24 0.33 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.29 0.00 0.00 0.24 0.24 -0.33 0.00 11 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.44 0.14 0.00 12 7 0.00 0.00 -0.02 0.00 0.00 0.00 -0.26 0.00 0.00 13 14 15 A A A Frequencies -- 992.3754 1006.4396 1036.5318 Red. masses -- 3.4030 2.3424 6.4403 Frc consts -- 1.9745 1.3979 4.0768 IR Inten -- 5.8168 16.5693 0.5030 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.00 0.00 0.08 0.00 0.34 0.00 0.00 2 6 0.03 0.26 0.00 0.13 -0.02 0.00 -0.10 -0.19 0.00 3 6 -0.06 0.03 0.00 -0.03 0.12 0.00 -0.17 0.31 0.00 4 6 -0.06 -0.03 0.00 0.03 0.12 0.00 -0.17 -0.31 0.00 5 6 0.03 -0.26 0.00 -0.13 -0.02 0.00 -0.10 0.19 0.00 6 1 0.27 0.00 0.00 0.00 0.09 0.00 0.35 0.00 0.00 7 1 -0.29 0.45 0.00 0.46 -0.18 0.00 -0.04 -0.22 0.00 8 1 -0.25 -0.08 0.00 -0.18 0.02 0.00 -0.23 0.28 0.00 9 1 -0.10 0.00 0.00 0.00 -0.57 0.00 0.17 0.00 0.00 10 1 -0.25 0.08 0.00 0.18 0.02 0.00 -0.23 -0.28 0.00 11 1 -0.29 -0.45 0.00 -0.46 -0.18 0.00 -0.04 0.22 0.00 12 7 -0.09 0.00 0.00 0.00 -0.20 0.00 0.18 0.00 0.00 16 17 18 A A A Frequencies -- 1080.2160 1214.6593 1218.6380 Red. masses -- 1.7329 1.1349 1.0973 Frc consts -- 1.1914 0.9866 0.9601 IR Inten -- 2.5004 0.0046 0.6192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 2 6 0.01 -0.10 0.00 -0.04 0.00 0.00 -0.01 0.02 0.00 3 6 0.06 -0.04 0.00 0.05 0.03 0.00 -0.02 -0.03 0.00 4 6 -0.06 -0.04 0.00 0.05 -0.03 0.00 0.02 -0.03 0.00 5 6 -0.01 -0.10 0.00 -0.04 0.00 0.00 0.01 0.02 0.00 6 1 0.00 0.86 0.00 -0.02 0.00 0.00 0.00 0.26 0.00 7 1 0.02 -0.12 0.00 -0.42 0.20 0.00 0.35 -0.17 0.00 8 1 0.25 0.08 0.00 0.44 0.29 0.00 -0.38 -0.27 0.00 9 1 0.00 0.15 0.00 0.01 0.00 0.00 0.00 0.43 0.00 10 1 -0.25 0.08 0.00 0.44 -0.29 0.00 0.38 -0.27 0.00 11 1 -0.02 -0.12 0.00 -0.42 -0.20 0.00 -0.35 -0.17 0.00 12 7 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 1354.7899 1368.5096 1469.7420 Red. masses -- 2.5499 1.2847 1.6539 Frc consts -- 2.7576 1.4176 2.1050 IR Inten -- 38.7267 0.8020 1.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.00 0.00 0.03 0.00 0.08 0.00 0.00 2 6 0.08 -0.11 0.00 -0.06 0.06 0.00 -0.09 0.08 0.00 3 6 -0.11 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.08 0.00 4 6 0.11 -0.04 0.00 0.04 -0.06 0.00 -0.06 0.08 0.00 5 6 -0.08 -0.11 0.00 0.06 0.06 0.00 -0.09 -0.08 0.00 6 1 0.00 -0.85 0.00 0.00 -0.25 0.00 0.09 0.00 0.00 7 1 -0.06 -0.03 0.00 0.45 -0.22 0.00 0.44 -0.19 0.00 8 1 -0.14 -0.07 0.00 0.39 0.23 0.00 0.42 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.01 0.00 0.06 0.00 0.00 10 1 0.14 -0.07 0.00 -0.39 0.23 0.00 0.42 -0.24 0.00 11 1 0.06 -0.03 0.00 -0.45 -0.22 0.00 0.44 0.20 0.00 12 7 0.00 0.10 0.00 0.00 0.00 0.00 0.05 0.00 0.00 22 23 24 A A A Frequencies -- 1471.8662 1577.2105 1683.8652 Red. masses -- 1.8726 2.4694 5.5003 Frc consts -- 2.3902 3.6192 9.1887 IR Inten -- 25.7615 0.1818 3.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.12 0.00 0.11 0.00 0.00 2 6 -0.07 -0.02 0.00 0.15 0.03 0.00 -0.29 0.04 0.00 3 6 0.05 0.09 0.00 -0.19 -0.03 0.00 0.31 0.08 0.00 4 6 -0.06 0.09 0.00 0.19 -0.03 0.00 0.31 -0.08 0.00 5 6 0.07 -0.02 0.00 -0.15 0.03 0.00 -0.29 -0.04 0.00 6 1 0.00 -0.26 0.00 0.00 0.43 0.00 0.12 0.00 0.00 7 1 -0.05 -0.03 0.00 -0.11 0.20 0.00 0.19 -0.24 0.00 8 1 0.03 0.07 0.00 0.22 0.28 0.00 -0.27 -0.34 0.00 9 1 0.00 0.92 0.00 0.00 0.58 0.00 -0.13 0.00 0.00 10 1 -0.02 0.07 0.00 -0.22 0.28 0.00 -0.27 0.34 0.00 11 1 0.06 -0.03 0.00 0.11 0.20 0.00 0.19 0.24 0.00 12 7 0.00 -0.20 0.00 0.00 -0.05 0.00 -0.12 0.00 0.00 25 26 27 A A A Frequencies -- 3192.7595 3194.2038 3227.7848 Red. masses -- 1.0873 1.0871 1.0897 Frc consts -- 6.5305 6.5352 6.6889 IR Inten -- 1.2042 19.7050 12.3722 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 2 6 -0.03 -0.05 0.00 0.03 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 4 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 5 6 -0.03 0.05 0.00 -0.03 0.05 0.00 0.00 0.01 0.00 6 1 -0.26 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 7 1 0.31 0.58 0.00 -0.32 -0.60 0.00 0.03 0.07 0.00 8 1 0.08 -0.13 0.00 -0.11 0.16 0.00 0.21 -0.31 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.08 0.13 0.00 0.11 0.16 0.00 0.21 0.31 0.00 11 1 0.32 -0.59 0.00 0.32 -0.59 0.00 0.03 -0.07 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 -- 3232.1207 3237.5529 3695.4903 Red. masses -- 1.0925 1.0976 1.0789 Frc consts -- 6.7241 6.7783 8.6808 IR Inten -- 16.8261 0.5646 52.5425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 3 6 0.04 -0.05 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 4 6 -0.04 -0.05 0.00 0.03 0.04 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.16 0.00 0.11 0.20 0.00 0.00 0.00 0.00 8 1 -0.38 0.56 0.00 -0.32 0.48 0.00 0.01 -0.01 0.00 9 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 10 1 0.38 0.56 0.00 -0.32 -0.48 0.00 0.01 0.01 0.00 11 1 -0.09 0.16 0.00 0.11 -0.20 0.00 0.00 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 -- 318.97519 326.40316 645.37834 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27154 0.26536 0.13421 Rotational constants (GHZ): 5.65794 5.52918 2.79641 1 imaginary frequencies ignored. Zero-point vibrational energy 254551.3 (Joules/Mol) 60.83923 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 349.25 628.77 825.35 863.33 892.95 (Kelvin) 920.47 974.22 1016.35 1320.62 1325.36 1390.57 1427.81 1448.04 1491.34 1554.19 1747.62 1753.35 1949.24 1968.98 2114.63 2117.68 2269.25 2422.70 4593.66 4595.74 4644.06 4650.30 4658.11 5316.98 Zero-point correction= 0.096953 (Hartree/Particle) Thermal correction to Energy= 0.101754 Thermal correction to Enthalpy= 0.102698 Thermal correction to Gibbs Free Energy= 0.068487 Sum of electronic and zero-point Energies= -248.750775 Sum of electronic and thermal Energies= -248.745974 Sum of electronic and thermal Enthalpies= -248.745030 Sum of electronic and thermal Free Energies= -248.779242 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.852 18.521 72.004 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.711 Vibrational 62.074 12.559 5.861 Vibration 1 0.659 1.775 1.783 Vibration 2 0.797 1.390 0.836 Vibration 3 0.930 1.088 0.497 Vibration 4 0.958 1.032 0.450 Vibration 5 0.981 0.988 0.416 Q Log10(Q) Ln(Q) Total Bot 0.315014D-31 -31.501671 -72.535277 Total V=0 0.124092D+14 13.093743 30.149459 Vib (Bot) 0.602966D-44 -44.219707 -101.819639 Vib (Bot) 1 0.806759D+00 -0.093256 -0.214730 Vib (Bot) 2 0.396508D+00 -0.401749 -0.925060 Vib (Bot) 3 0.267324D+00 -0.572962 -1.319294 Vib (Bot) 4 0.248838D+00 -0.604083 -1.390953 Vib (Bot) 5 0.235476D+00 -0.628054 -1.446147 Vib (V=0) 0.237524D+01 0.375707 0.865097 Vib (V=0) 1 0.144914D+01 0.161109 0.370968 Vib (V=0) 2 0.113814D+01 0.056194 0.129392 Vib (V=0) 3 0.106698D+01 0.028155 0.064829 Vib (V=0) 4 0.105850D+01 0.024690 0.056851 Vib (V=0) 5 0.105267D+01 0.022294 0.051334 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.927917D+05 4.967509 11.438113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094399 0.000013344 -0.000001772 2 6 0.000094983 -0.000013657 0.000001860 3 6 -0.000079072 0.000115345 0.000000201 4 6 -0.000063560 -0.000130538 0.000001502 5 6 0.000080651 0.000000755 0.000000612 6 1 0.000010698 -0.000002183 0.000001065 7 1 0.000037721 -0.000028108 -0.000000528 8 1 0.000002290 -0.000068348 -0.000000568 9 1 -0.000157149 -0.000002128 0.000002065 10 1 -0.000000867 0.000070929 -0.000000344 11 1 0.000039836 0.000030671 -0.000000773 12 7 0.000128868 0.000013916 -0.000003320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157149 RMS 0.000058103 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 --- -0.00600 0.00520 0.01624 0.01996 0.04173 Eigenvalues --- 0.04851 0.04957 0.05628 0.05818 0.06122 Eigenvalues --- 0.06597 0.07638 0.09711 0.10887 0.15717 Eigenvalues --- 0.17778 0.19721 0.19974 0.19989 0.39255 Eigenvalues --- 0.39506 0.56341 0.70232 0.85723 0.94535 Eigenvalues --- 0.97525 1.02713 1.16118 1.20009 1.40548 Eigenvalue 1 is -6.00D-03 should be greater than 0.000000 Eigenvector: Z9 Z12 Z7 Z11 Z1 1 0.84072 -0.49443 0.13917 0.13914 -0.04798 Z8 Z10 Z5 Z2 Z6 1 0.04482 0.04481 0.04286 0.04286 0.00374 Angle between quadratic step and forces= 63.63 degrees. Linear search not attempted -- first point. TrRot= -0.000018 0.000000 -0.000032 0.000000 -0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.73743 -0.00009 0.00000 -0.00042 -0.00044 2.73700 Y1 0.00009 0.00001 0.00000 0.00002 0.00002 0.00011 Z1 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 X2 1.34197 0.00009 0.00000 0.00010 0.00008 1.34205 Y2 2.29693 -0.00001 0.00000 0.00013 0.00013 2.29706 Z2 0.00002 0.00000 0.00000 0.00004 0.00002 0.00004 X3 -1.23709 -0.00008 0.00000 -0.00006 -0.00008 -1.23717 Y3 2.29403 0.00012 0.00000 0.00031 0.00031 2.29433 Z3 0.00004 0.00000 0.00000 0.00001 -0.00004 0.00000 X4 -1.23692 -0.00006 0.00000 -0.00005 -0.00007 -1.23698 Y4 -2.29411 -0.00013 0.00000 -0.00033 -0.00033 -2.29444 Z4 0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 X5 1.34218 0.00008 0.00000 0.00009 0.00007 1.34225 Y5 -2.29681 0.00000 0.00000 -0.00014 -0.00014 -2.29695 Z5 0.00003 0.00000 0.00000 0.00002 0.00001 0.00004 X6 4.78283 0.00001 0.00000 -0.00037 -0.00039 4.78245 Y6 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 Z6 -0.00010 0.00000 0.00000 0.00005 0.00008 -0.00002 X7 2.31060 0.00004 0.00000 0.00107 0.00105 2.31165 Y7 4.10557 -0.00003 0.00000 -0.00042 -0.00042 4.10515 Z7 0.00010 0.00000 0.00000 0.00005 0.00004 0.00014 X8 -2.38189 0.00000 0.00000 -0.00060 -0.00062 -2.38251 Y8 3.98936 -0.00007 0.00000 -0.00026 -0.00026 3.98910 Z8 0.00013 0.00000 0.00000 -0.00002 -0.00008 0.00006 X9 -4.45288 -0.00016 0.00000 -0.00016 -0.00018 -4.45306 Y9 -0.00016 0.00000 0.00000 -0.00002 -0.00003 -0.00019 Z9 0.00055 0.00000 0.00000 0.00047 0.00039 0.00094 X10 -2.38149 0.00000 0.00000 -0.00067 -0.00068 -2.38218 Y10 -3.98959 0.00007 0.00000 0.00029 0.00029 -3.98930 Z10 0.00010 0.00000 0.00000 0.00001 -0.00005 0.00006 X11 2.31088 0.00004 0.00000 0.00112 0.00111 2.31199 Y11 -4.10540 0.00003 0.00000 0.00045 0.00045 -4.10495 Z11 0.00013 0.00000 0.00000 0.00002 0.00002 0.00014 X12 -2.55335 0.00013 0.00000 0.00016 0.00015 -2.55321 Y12 -0.00012 0.00001 0.00000 0.00001 0.00001 -0.00011 Z12 -0.00021 0.00000 0.00000 -0.00027 -0.00033 -0.00054 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.692881D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|UB3LYP|6-31G(d,p)|C5H6N1(2)|SMC112 |15-Dec-2014|0||# freq ub3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||pyridine frequency||0,2|C,1.448588,0.00005,-0.00002|C,0. 71014,1.215485,0.00001|C,-0.654642,1.213946,0.000023|C,-0.654548,-1.21 3989,0.000015|C,0.710249,-1.215418,0.000018|H,2.530967,0.000121,-0.000 052|H,1.222716,2.172572,0.000052|H,-1.260442,2.111079,0.00007|H,-2.356 364,-0.000085,0.000293|H,-1.260232,-2.111201,0.000054|H,1.222867,-2.17 2485,0.000067|N,-1.351177,-0.000063,-0.000109||Version=EM64W-G09RevD.0 1|State=2-A|HF=-248.8477284|S2=0.770635|S2-1=0.|S2A=0.750278|RMSD=1.48 6e-009|RMSF=5.810e-005|ZeroPoint=0.0969535|Thermal=0.1017542|Dipole=-0 .7664984,-0.0000047,0.0002883|DipoleDeriv=-0.0874496,0.0000047,-0.0000 212,-0.0000242,-0.5453343,-0.0000065,-0.0000069,-0.0000003,-0.264193,0 .0963557,-0.2420663,-0.0000082,-0.0753243,0.3422361,0.0000328,0.000020 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File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 17:47:32 2014.