Entering Link 1 = C:\G09W\l1.exe PID= 1124. 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 20-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\Mini Project\KM_PY.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- pyridiuim fre ------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.41555 0.00014 0. C 0.71661 1.21179 -0.00001 C -0.66707 1.19015 0.00001 C -0.66682 -1.19027 -0.00001 C 0.71688 -1.21163 0.00001 H 2.50075 0.00029 0. H 1.23404 2.16377 -0.00001 H -1.28573 2.07934 0.00001 H -2.32595 -0.00025 -0.00001 H -1.28525 -2.07962 0.00001 H 1.23447 -2.16353 0.00002 N -1.30903 -0.00015 0. 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 1.415548 0.000141 -0.000002 2 6 0 0.716605 1.211786 -0.000008 3 6 0 -0.667065 1.190145 0.000013 4 6 0 -0.666822 -1.190270 -0.000011 5 6 0 0.716879 -1.211630 0.000008 6 1 0 2.500752 0.000285 0.000002 7 1 0 1.234038 2.163771 -0.000014 8 1 0 -1.285728 2.079338 0.000014 9 1 0 -2.325947 -0.000245 -0.000005 10 1 0 -1.285254 -2.079624 0.000006 11 1 0 1.234470 -2.163530 0.000019 12 7 0 -1.309028 -0.000146 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.398622 1.383839 0.000000 4 C 2.398613 2.771957 2.380415 0.000000 5 C 1.398759 2.423416 2.771971 1.383866 0.000000 6 H 1.085204 2.156598 3.383908 3.383925 2.156604 7 H 2.171230 1.083519 2.135917 3.855238 3.414789 8 H 3.408805 2.182197 1.083240 3.327669 3.852390 9 H 3.741495 3.275079 2.041793 2.041777 3.275094 10 H 3.408776 3.852378 3.327694 1.083240 2.182189 11 H 2.171235 3.414812 3.855252 2.135918 1.083519 12 N 2.724576 2.360502 1.352372 1.352340 2.360507 6 7 8 9 10 6 H 0.000000 7 H 2.507037 0.000000 8 H 4.319710 2.521180 0.000000 9 H 4.826699 4.166108 2.325236 0.000000 10 H 4.319706 4.934900 4.158962 2.325265 0.000000 11 H 2.507103 4.327301 4.934909 4.166098 2.521121 12 N 3.809780 3.339120 2.079615 1.016919 2.079614 11 12 11 H 0.000000 12 N 3.339104 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7831550 5.6655849 2.8618831 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891971912 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. Symmetry not used in FoFCou. 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=27462037. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668073955 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= 2.18D-14 3.28D-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. ********************************************************************** Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -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 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16482 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 3.03179 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757838 0.514052 -0.034409 -0.034410 0.514072 0.381155 2 C 0.514052 4.781384 0.544360 -0.035855 -0.018871 -0.034063 3 C -0.034409 0.544360 4.712270 -0.053546 -0.035856 0.004484 4 C -0.034410 -0.035855 -0.053546 4.712269 0.544337 0.004484 5 C 0.514072 -0.018871 -0.035856 0.544337 4.781386 -0.034062 6 H 0.381155 -0.034063 0.004484 0.004484 -0.034062 0.496697 7 H -0.026767 0.384673 -0.034469 0.000292 0.003882 -0.004563 8 H 0.003233 -0.024922 0.382043 0.003086 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027775 -0.027777 0.003910 0.000013 10 H 0.003233 0.000146 0.003085 0.382042 -0.024924 -0.000107 11 H -0.026766 0.003882 0.000292 -0.034469 0.384673 -0.004562 12 N -0.042671 -0.013241 0.360874 0.360891 -0.013240 -0.000012 7 8 9 10 11 12 1 C -0.026767 0.003233 -0.000052 0.003233 -0.026766 -0.042671 2 C 0.384673 -0.024922 0.003910 0.000146 0.003882 -0.013241 3 C -0.034469 0.382043 -0.027775 0.003085 0.000292 0.360874 4 C 0.000292 0.003086 -0.027777 0.382042 -0.034469 0.360891 5 C 0.003882 0.000146 0.003910 -0.024924 0.384673 -0.013240 6 H -0.004563 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487336 -0.003081 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003081 0.473718 -0.004808 -0.000135 0.000009 -0.040610 9 H -0.000105 -0.004808 0.358385 -0.004808 -0.000105 0.357162 10 H 0.000009 -0.000135 -0.004808 0.473717 -0.003081 -0.040609 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487336 0.003386 12 N 0.003386 -0.040610 0.357162 -0.040609 0.003386 6.537151 Mulliken atomic charges: 1 1 C -0.008508 2 C -0.105455 3 C 0.178647 4 C 0.178657 5 C -0.105453 6 H 0.190643 7 H 0.189515 8 H 0.211428 9 H 0.342049 10 H 0.211430 11 H 0.189514 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182135 2 C 0.084060 3 C 0.390075 4 C 0.390087 5 C 0.084061 12 N -0.130419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.203297 2 C -0.103747 3 C 0.165056 4 C 0.165082 5 C -0.103768 6 H 0.103556 7 H 0.112746 8 H 0.123613 9 H 0.299561 10 H 0.123613 11 H 0.112746 12 N -0.201755 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306853 2 C 0.008999 3 C 0.288669 4 C 0.288695 5 C 0.008978 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 0.097806 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= -0.0003 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2129 YYY= -0.0016 ZZZ= 0.0000 XYY= -2.8394 XXY= -0.0003 XXZ= 0.0000 XZZ= -1.7584 YZZ= -0.0003 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6006 YYYY= -204.3915 ZZZZ= -34.0055 XXXY= 0.0028 XXXZ= 0.0001 YYYX= 0.0014 YYYZ= -0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6983 XXZZ= -51.4852 YYZZ= -53.7605 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0004 N-N= 2.159891971912D+02 E-N=-9.985016132816D+02 KE= 2.461911281249D+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 --- -7.2125 0.0003 0.0005 0.0007 17.3350 18.5324 Low frequencies --- 392.4554 404.0615 620.4713 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 -- 392.4553 404.0614 620.4713 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 0.25 0.00 0.00 0.00 0.39 0.00 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 -0.11 0.00 0.00 -0.19 -0.03 -0.20 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.03 0.20 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.03 0.23 0.00 6 1 0.00 0.00 0.61 0.00 0.00 0.00 0.39 0.00 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 -0.20 0.00 0.00 -0.51 0.25 -0.01 0.00 9 1 0.00 0.00 0.46 0.00 0.00 0.00 -0.35 0.00 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 -0.29 0.00 0.00 -0.40 -0.25 0.08 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 -- 645.2549 676.9164 747.7743 Red. masses -- 6.2039 1.7605 1.5796 Frc consts -- 1.5219 0.4753 0.5204 IR Inten -- 0.2820 89.0936 82.2667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 2 6 0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 4 6 -0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 6 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 7 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 9 1 0.00 0.19 0.00 0.00 0.00 0.26 0.00 0.00 -0.59 10 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 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 -- 855.0794 882.3249 991.9232 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5277 0.5779 0.7405 IR Inten -- 11.4058 0.0000 1.5935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 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 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 5 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 6 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 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 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 9 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 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 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 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 -- 1005.3148 1022.5090 1047.8936 Red. masses -- 1.3867 6.1927 4.2484 Frc consts -- 0.8257 3.8147 2.7486 IR Inten -- 0.0000 3.6241 0.4352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.00 0.00 0.35 0.00 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 0.08 -0.03 0.13 0.00 -0.17 0.19 0.00 4 6 0.00 0.00 -0.08 -0.03 -0.13 0.00 -0.17 -0.19 0.00 5 6 0.00 0.00 0.10 0.18 -0.32 0.00 -0.06 0.01 0.00 6 1 0.00 0.00 0.00 0.13 0.00 0.00 0.37 0.00 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 -0.43 0.01 0.19 0.00 -0.45 0.02 0.00 9 1 0.00 0.00 0.00 -0.39 0.00 0.00 0.17 0.00 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 -0.55 0.24 -0.32 0.00 -0.25 -0.10 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 -- 1052.1821 1082.4686 1087.2365 Red. masses -- 1.3591 1.9461 1.7360 Frc consts -- 0.8865 1.3435 1.2091 IR Inten -- 0.3981 2.7482 4.2366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.04 0.00 0.00 0.00 -0.10 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 -0.01 0.02 -0.15 0.00 -0.08 0.08 0.00 4 6 0.00 0.00 -0.01 0.02 0.15 0.00 0.08 0.08 0.00 5 6 0.00 0.00 0.08 -0.02 -0.12 0.00 -0.07 0.08 0.00 6 1 0.00 0.00 0.75 0.05 0.00 0.00 0.00 -0.57 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 0.10 -0.17 -0.30 0.00 -0.35 -0.10 0.00 9 1 0.00 0.00 -0.04 0.06 0.00 0.00 0.00 -0.38 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 -0.44 -0.45 -0.37 0.00 -0.31 -0.04 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 -- 1199.6098 1228.8849 1299.9137 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 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.04 -0.02 0.00 -0.05 0.00 0.00 0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 4 6 0.01 -0.01 0.00 0.05 -0.06 0.00 0.05 -0.06 0.00 5 6 -0.04 -0.02 0.00 -0.05 0.00 0.00 -0.02 -0.02 0.00 6 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 7 1 0.45 -0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 8 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 10 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 11 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 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 -- 1374.1926 1415.9748 1523.8669 Red. masses -- 2.6543 1.4786 1.9719 Frc consts -- 2.9532 1.7466 2.6980 IR Inten -- 10.6782 3.0939 21.1837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 2 6 -0.10 0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 3 6 0.17 0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 4 6 -0.17 0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 5 6 0.10 0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 6 1 0.00 0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 7 1 -0.15 0.07 0.00 0.39 -0.23 0.00 -0.44 0.19 0.00 8 1 -0.40 -0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 9 1 0.00 0.31 0.00 0.00 0.50 0.00 -0.08 0.00 0.00 10 1 0.40 -0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 11 1 0.15 0.07 0.00 -0.39 -0.23 0.00 -0.44 -0.19 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 -- 1580.2636 1656.6739 1676.8290 Red. masses -- 2.0692 3.4741 4.7964 Frc consts -- 3.0445 5.6177 7.9459 IR Inten -- 48.0025 31.7785 33.7080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.22 0.00 0.12 0.00 0.00 2 6 -0.06 -0.08 0.00 0.10 -0.13 0.00 -0.26 0.05 0.00 3 6 0.13 0.02 0.00 -0.01 0.14 0.00 0.28 0.09 0.00 4 6 -0.13 0.02 0.00 0.01 0.14 0.00 0.28 -0.09 0.00 5 6 0.06 -0.08 0.00 -0.10 -0.13 0.00 -0.26 -0.05 0.00 6 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.15 0.00 0.00 7 1 0.04 -0.16 0.00 -0.20 0.02 0.00 0.19 -0.22 0.00 8 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 -0.32 -0.35 0.00 9 1 0.00 -0.60 0.00 0.00 0.78 0.00 -0.14 0.00 0.00 10 1 0.25 -0.26 0.00 0.07 0.13 0.00 -0.32 0.35 0.00 11 1 -0.04 -0.16 0.00 0.20 0.02 0.00 0.19 0.22 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 -- 3224.5873 3241.0812 3242.5875 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6897 6.7573 6.7830 IR Inten -- 0.2812 0.7458 10.9673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 2 6 0.01 0.02 0.00 0.03 0.05 0.00 -0.02 -0.04 0.00 3 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.03 0.00 4 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.03 0.00 5 6 0.01 -0.02 0.00 -0.03 0.05 0.00 -0.02 0.04 0.00 6 1 0.93 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 7 1 -0.12 -0.21 0.00 -0.30 -0.55 0.00 0.26 0.49 0.00 8 1 -0.03 0.05 0.00 -0.19 0.27 0.00 0.21 -0.30 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 -0.05 0.00 0.19 0.27 0.00 0.21 0.30 0.00 11 1 -0.12 0.21 0.00 0.30 -0.55 0.00 0.26 -0.49 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 -- 3252.8356 3254.2359 3568.7578 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8470 6.8677 8.1087 IR Inten -- 20.5073 0.2736 158.4263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 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 0.03 -0.04 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 4 6 -0.03 -0.04 0.00 0.03 0.04 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 7 1 0.16 0.29 0.00 0.17 0.31 0.00 0.00 0.00 0.00 8 1 -0.36 0.51 0.00 -0.35 0.49 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 0.36 0.51 0.00 -0.34 -0.49 0.00 0.01 0.01 0.00 11 1 -0.16 0.29 0.00 0.17 -0.31 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 -- 312.06862 318.54455 630.61317 X 1.00000 0.00001 0.00000 Y -0.00001 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): 5.78316 5.66558 2.86188 Zero-point vibrational energy 270680.0 (Joules/Mol) 64.69407 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.65 581.35 892.72 928.38 973.93 (Kelvin) 1075.88 1230.27 1269.47 1427.15 1446.42 1471.16 1507.68 1513.85 1557.43 1564.29 1725.97 1768.09 1870.28 1977.15 2037.27 2192.50 2273.64 2383.58 2412.58 4639.46 4663.19 4665.35 4680.10 4682.11 5134.64 Zero-point correction= 0.103097 (Hartree/Particle) Thermal correction to Energy= 0.107468 Thermal correction to Enthalpy= 0.108413 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 0.169026D-34 -34.772046 -80.065594 Total V=0 0.445636D+13 12.648980 29.125353 Vib (Bot) 0.669914D-47 -47.173981 -108.622106 Vib (Bot) 1 0.456651D+00 -0.340416 -0.783836 Vib (Bot) 2 0.439797D+00 -0.356748 -0.821442 Vib (Bot) 3 0.235576D+00 -0.627869 -1.445722 Vib (V=0) 0.176622D+01 0.247045 0.568841 Vib (V=0) 1 0.117715D+01 0.070831 0.163095 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 0.896268D+05 4.952438 11.403410 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025595 0.000012940 0.000000343 2 6 -0.000045672 -0.000028678 0.000001794 3 6 0.000063566 0.000009985 -0.000003634 4 6 0.000087490 -0.000027348 0.000003541 5 6 -0.000067919 0.000017370 -0.000001747 6 1 0.000027381 -0.000002180 -0.000000264 7 1 0.000053658 -0.000012179 0.000000176 8 1 -0.000016036 -0.000009346 0.000000462 9 1 0.000041492 -0.000000840 0.000000181 10 1 -0.000019760 0.000011607 -0.000001311 11 1 0.000056570 0.000014446 -0.000000082 12 7 -0.000155174 0.000014223 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155174 RMS 0.000039189 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 --- 0.05350 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= 62.54 degrees. Linear search not attempted -- first point. TrRot= -0.000051 -0.000001 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.67500 -0.00003 0.00000 -0.00011 -0.00016 2.67483 Y1 0.00027 0.00001 0.00000 0.00002 0.00002 0.00028 Z1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X2 1.35419 -0.00005 0.00000 -0.00003 -0.00009 1.35410 Y2 2.28994 -0.00003 0.00000 -0.00005 -0.00005 2.28990 Z2 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 X3 -1.26057 0.00006 0.00000 -0.00001 -0.00006 -1.26063 Y3 2.24905 0.00001 0.00000 0.00001 0.00001 2.24906 Z3 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 X4 -1.26011 0.00009 0.00000 0.00001 -0.00004 -1.26015 Y4 -2.24928 -0.00003 0.00000 -0.00005 -0.00005 -2.24933 Z4 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 X5 1.35470 -0.00007 0.00000 -0.00006 -0.00011 1.35459 Y5 -2.28965 0.00002 0.00000 0.00004 0.00004 -2.28961 Z5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X6 4.72574 0.00003 0.00000 -0.00004 -0.00009 4.72565 Y6 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00050 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.33199 0.00005 0.00000 0.00077 0.00072 2.33271 Y7 4.08893 -0.00001 0.00000 -0.00044 -0.00044 4.08850 Z7 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 X8 -2.42967 -0.00002 0.00000 -0.00020 -0.00025 -2.42992 Y8 3.92938 -0.00001 0.00000 -0.00011 -0.00011 3.92927 Z8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X9 -4.39540 0.00004 0.00000 -0.00009 -0.00014 -4.39555 Y9 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 Z9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X10 -2.42878 -0.00002 0.00000 -0.00025 -0.00030 -2.42908 Y10 -3.92992 0.00001 0.00000 0.00013 0.00013 -3.92979 Z10 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 X11 2.33281 0.00006 0.00000 0.00083 0.00078 2.33359 Y11 -4.08848 0.00001 0.00000 0.00048 0.00048 -4.08800 Z11 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X12 -2.47370 -0.00016 0.00000 -0.00019 -0.00025 -2.47395 Y12 -0.00028 0.00001 0.00000 0.00001 0.00001 -0.00027 Z12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-7.473691D-08 Optimization completed. -- Stationary point found. 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WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 14:13:02 2012.