Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Aromatciity/Pyridinium/Gau-2734.inp" -scrdir="/Users/yf1411/Documents/Aromatciity/Pyridinium/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2758. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 29-Jan-2014 ****************************************** %chk=Pyridinium_FREQ.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- Pyridinium- Frequency --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.7166 1.21179 -0.00001 C -1.41555 0.00014 -0.00002 C -0.71688 -1.21163 0.00001 C 0.66682 -1.19027 0. C 0.66707 1.19015 0.00002 H -1.23403 2.16378 0. H -2.50075 0.00029 0.00001 H -1.23447 -2.16353 0.00003 H 1.28526 -2.07962 0.00001 H 2.32595 -0.00025 -0.00001 H 1.28573 2.07934 0.00002 N 1.30903 -0.00015 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716603 1.211787 -0.000005 2 6 0 -1.415548 0.000143 -0.000015 3 6 0 -0.716880 -1.211631 0.000011 4 6 0 0.666819 -1.190272 -0.000004 5 6 0 0.667066 1.190145 0.000018 6 1 0 -1.234034 2.163775 0.000001 7 1 0 -2.500752 0.000288 0.000005 8 1 0 -1.234470 -2.163531 0.000032 9 1 0 1.285259 -2.079622 0.000010 10 1 0 2.325947 -0.000248 -0.000008 11 1 0 1.285732 2.079336 0.000020 12 7 0 1.309027 -0.000147 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.423418 1.398761 0.000000 4 C 2.771957 2.398612 1.383864 0.000000 5 C 1.383838 2.398622 2.771973 2.380417 0.000000 6 H 1.083520 2.171233 3.414793 3.855240 2.135916 7 H 2.156599 1.085204 2.156605 3.383924 3.383908 8 H 3.414814 2.171238 1.083519 2.135915 3.855254 9 H 3.852379 3.408780 2.182194 1.083241 3.327693 10 H 3.275079 3.741495 3.275095 2.041779 2.041794 11 H 2.182198 3.408806 3.852391 3.327670 1.083240 12 N 2.360500 2.724575 2.360507 1.352342 1.352372 6 7 8 9 10 6 H 0.000000 7 H 2.507040 0.000000 8 H 4.327306 2.507106 0.000000 9 H 4.934902 4.319711 2.521126 0.000000 10 H 4.166109 4.826699 4.166097 2.325259 0.000000 11 H 2.521180 4.319711 4.934910 4.158958 2.325235 12 N 3.339119 3.809779 3.339103 2.079611 1.016920 11 12 11 H 0.000000 12 N 2.079613 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 -0.716605 1.211786 -0.000005 2 6 0 -1.415548 0.000140 -0.000015 3 6 0 -0.716878 -1.211632 0.000011 4 6 0 0.666821 -1.190271 -0.000004 5 6 0 0.667064 1.190146 0.000018 6 1 0 -1.234038 2.163773 0.000001 7 1 0 -2.500752 0.000283 0.000005 8 1 0 -1.234466 -2.163533 0.000032 9 1 0 1.285263 -2.079620 0.000010 10 1 0 2.325947 -0.000243 -0.000008 11 1 0 1.285728 2.079338 0.000020 12 7 0 1.309027 -0.000144 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831470 5.6655895 2.8618824 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891592196 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27364700. 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) = -248.668073955 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303599. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.12D+01 6.78D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.91D-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. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.36D-11 2.03D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.17D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 205 with 39 vectors. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21401 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76525 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08227 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781384 0.514052 -0.018871 -0.035855 0.544360 0.384673 2 C 0.514052 4.757839 0.514071 -0.034410 -0.034409 -0.026767 3 C -0.018871 0.514071 4.781386 0.544338 -0.035856 0.003882 4 C -0.035855 -0.034410 0.544338 4.712268 -0.053546 0.000292 5 C 0.544360 -0.034409 -0.035856 -0.053546 4.712268 -0.034469 6 H 0.384673 -0.026767 0.003882 0.000292 -0.034469 0.487336 7 H -0.034063 0.381155 -0.034062 0.004484 0.004484 -0.004563 8 H 0.003882 -0.026766 0.384673 -0.034469 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024924 0.382042 0.003085 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027776 -0.027775 -0.000105 11 H -0.024922 0.003233 0.000146 0.003086 0.382043 -0.003081 12 N -0.013241 -0.042671 -0.013240 0.360890 0.360875 0.003386 7 8 9 10 11 12 1 C -0.034063 0.003882 0.000146 0.003910 -0.024922 -0.013241 2 C 0.381155 -0.026766 0.003233 -0.000052 0.003233 -0.042671 3 C -0.034062 0.384673 -0.024924 0.003910 0.000146 -0.013240 4 C 0.004484 -0.034469 0.382042 -0.027776 0.003086 0.360890 5 C 0.004484 0.000292 0.003085 -0.027775 0.382043 0.360875 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003081 0.003386 7 H 0.496697 -0.004562 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004562 0.487336 -0.003081 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003081 0.473717 -0.004808 -0.000135 -0.040609 10 H 0.000013 -0.000105 -0.004808 0.358385 -0.004808 0.357162 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473718 -0.040610 12 N -0.000012 0.003386 -0.040609 0.357162 -0.040610 6.537152 Mulliken charges: 1 1 C -0.105456 2 C -0.008508 3 C -0.105453 4 C 0.178657 5 C 0.178648 6 H 0.189515 7 H 0.190644 8 H 0.189515 9 H 0.211430 10 H 0.342049 11 H 0.211428 12 N -0.472468 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084060 2 C 0.182135 3 C 0.084062 4 C 0.390086 5 C 0.390076 12 N -0.130419 APT charges: 1 1 C -0.103749 2 C 0.203297 3 C -0.103768 4 C 0.165083 5 C 0.165058 6 H 0.112746 7 H 0.103556 8 H 0.112746 9 H 0.123612 10 H 0.299560 11 H 0.123613 12 N -0.201757 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008997 2 C 0.306853 3 C 0.008978 4 C 0.288696 5 C 0.288672 12 N 0.097803 Electronic spatial extent (au): = 433.1657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= -0.0005 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= 0.0001 XZZ= 1.7584 YZZ= -0.0003 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6004 YYYY= -204.3919 ZZZZ= -34.0055 XXXY= -0.0029 XXXZ= -0.0004 YYYX= -0.0014 YYYZ= -0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -64.6983 XXZZ= -51.4851 YYZZ= -53.7606 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= -0.0004 N-N= 2.159891592196D+02 E-N=-9.985015343898D+02 KE= 2.461911209784D+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 --- -7.2196 -0.0009 -0.0006 0.0001 0.0007 3.3584 Low frequencies --- 392.4574 404.0611 620.4719 Diagonal vibrational polarizability: 1.1323397 1.2922452 9.8333107 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 -- 392.4572 404.0611 620.4719 Red. masses -- 2.9474 2.7453 6.2544 Frc consts -- 0.2675 0.2641 1.4187 IR Inten -- 0.9649 0.0000 0.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.03 0.23 0.00 2 6 0.00 0.00 0.25 0.00 0.00 0.00 0.39 0.00 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.03 -0.23 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.03 -0.20 0.00 5 6 0.00 0.00 -0.11 0.00 0.00 -0.19 -0.03 0.20 0.00 6 1 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 0.08 0.00 7 1 0.00 0.00 0.61 0.00 0.00 0.00 0.39 0.00 0.00 8 1 0.00 0.00 -0.29 0.00 0.00 -0.40 -0.25 -0.08 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 0.51 0.25 -0.01 0.00 10 1 0.00 0.00 0.46 0.00 0.00 0.00 -0.35 0.00 0.00 11 1 0.00 0.00 -0.20 0.00 0.00 -0.51 0.25 0.01 0.00 12 7 0.00 0.00 0.21 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 645.2546 676.9180 747.7770 Red. masses -- 6.2039 1.7605 1.5795 Frc consts -- 1.5219 0.4753 0.5204 IR Inten -- 0.2819 89.0881 82.2711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 2 6 0.00 0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 3 6 0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 4 6 0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 6 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 7 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 8 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 9 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 10 1 0.00 0.19 0.00 0.00 0.00 0.26 0.00 0.00 -0.59 11 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 12 7 0.00 -0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 855.0833 882.3282 991.9258 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5277 0.5780 0.7405 IR Inten -- 11.4069 0.0000 1.5936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 3 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 6 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 7 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 8 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 9 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 10 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 11 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 12 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 1005.3171 1022.5084 1047.8933 Red. masses -- 1.3867 6.1927 4.2484 Frc consts -- 0.8257 3.8147 2.7486 IR Inten -- 0.0000 3.6242 0.4353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.18 0.32 0.00 -0.06 0.01 0.00 2 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 3 6 0.00 0.00 0.10 -0.18 -0.32 0.00 -0.06 -0.01 0.00 4 6 0.00 0.00 -0.08 0.03 -0.13 0.00 -0.17 0.19 0.00 5 6 0.00 0.00 0.08 0.03 0.13 0.00 -0.17 -0.19 0.00 6 1 0.00 0.00 0.55 -0.24 0.32 0.00 -0.25 -0.10 0.00 7 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 8 1 0.00 0.00 -0.55 -0.24 -0.32 0.00 -0.25 0.10 0.00 9 1 0.00 0.00 0.43 -0.01 -0.19 0.00 -0.45 0.02 0.00 10 1 0.00 0.00 0.00 0.39 0.00 0.00 0.17 0.00 0.00 11 1 0.00 0.00 -0.43 -0.01 0.19 0.00 -0.45 -0.02 0.00 12 7 0.00 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 13 14 15 A A A Frequencies -- 1052.1825 1082.4671 1087.2377 Red. masses -- 1.3591 1.9461 1.7361 Frc consts -- 0.8865 1.3435 1.2091 IR Inten -- 0.3982 2.7481 4.2369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.02 0.12 0.00 -0.07 0.08 0.00 2 6 0.00 0.00 0.14 -0.04 0.00 0.00 0.00 -0.10 0.00 3 6 0.00 0.00 -0.08 0.02 -0.12 0.00 0.07 0.08 0.00 4 6 0.00 0.00 0.01 -0.02 0.15 0.00 -0.08 0.08 0.00 5 6 0.00 0.00 0.01 -0.02 -0.15 0.00 0.08 0.08 0.00 6 1 0.00 0.00 0.44 0.45 0.37 0.00 -0.31 -0.04 0.00 7 1 0.00 0.00 -0.75 -0.05 0.00 0.00 0.00 -0.57 0.00 8 1 0.00 0.00 0.44 0.45 -0.37 0.00 0.31 -0.04 0.00 9 1 0.00 0.00 -0.10 0.17 0.30 0.00 -0.35 -0.10 0.00 10 1 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 -0.38 0.00 11 1 0.00 0.00 -0.10 0.17 -0.30 0.00 0.35 -0.10 0.00 12 7 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1199.6095 1228.8867 1299.9148 Red. masses -- 1.0923 1.1871 1.3896 Frc consts -- 0.9261 1.0563 1.3835 IR Inten -- 2.7144 1.7900 3.1493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.05 0.00 0.00 -0.02 -0.02 0.00 2 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.02 0.00 -0.05 0.00 0.00 0.02 -0.02 0.00 4 6 -0.01 -0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 5 6 0.01 -0.01 0.00 0.05 -0.06 0.00 0.05 -0.06 0.00 6 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 0.00 7 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 8 1 0.45 -0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 9 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 11 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 19 20 21 A A A Frequencies -- 1374.1929 1415.9765 1523.8663 Red. masses -- 2.6540 1.4786 1.9719 Frc consts -- 2.9529 1.7467 2.6979 IR Inten -- 10.6769 3.0940 21.1838 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 2 6 0.00 -0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 3 6 -0.10 0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 4 6 0.17 0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 5 6 -0.17 0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 6 1 0.15 0.07 0.00 -0.39 -0.23 0.00 -0.44 -0.19 0.00 7 1 0.00 0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 8 1 -0.15 0.07 0.00 0.39 -0.23 0.00 -0.44 0.19 0.00 9 1 -0.40 -0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 10 1 0.00 0.31 0.00 0.00 0.50 0.00 -0.08 0.00 0.00 11 1 0.40 -0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 12 7 0.00 -0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1580.2644 1656.6721 1676.8320 Red. masses -- 2.0693 3.4739 4.7964 Frc consts -- 3.0446 5.6175 7.9460 IR Inten -- 48.0004 31.7816 33.7085 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.00 -0.10 -0.13 0.00 0.26 0.05 0.00 2 6 0.00 0.20 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 3 6 -0.06 -0.08 0.00 0.10 -0.13 0.00 0.26 -0.05 0.00 4 6 0.13 0.02 0.00 -0.01 0.14 0.00 -0.28 -0.09 0.00 5 6 -0.13 0.02 0.00 0.01 0.14 0.00 -0.28 0.09 0.00 6 1 -0.04 -0.16 0.00 0.20 0.02 0.00 -0.19 -0.22 0.00 7 1 0.00 -0.48 0.00 0.00 -0.23 0.00 -0.15 0.00 0.00 8 1 0.04 -0.16 0.00 -0.20 0.02 0.00 -0.19 0.22 0.00 9 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 0.32 0.35 0.00 10 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.14 0.00 0.00 11 1 0.25 -0.26 0.00 0.07 0.13 0.00 0.32 -0.35 0.00 12 7 0.00 0.06 0.00 0.00 -0.26 0.00 0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3224.5868 3241.0754 3242.5823 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6897 6.7573 6.7829 IR Inten -- 0.2809 0.7457 10.9677 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.03 -0.05 0.00 0.02 -0.04 0.00 2 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 3 6 0.01 0.02 0.00 -0.03 -0.05 0.00 0.02 0.04 0.00 4 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.03 0.00 5 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.03 0.00 6 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.26 0.49 0.00 7 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 8 1 -0.12 -0.21 0.00 0.30 0.55 0.00 -0.27 -0.49 0.00 9 1 -0.03 0.05 0.00 0.19 -0.27 0.00 -0.21 0.30 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.03 -0.05 0.00 -0.19 -0.27 0.00 -0.21 -0.30 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 -- 3252.8295 3254.2299 3568.7463 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8470 6.8677 8.1086 IR Inten -- 20.5070 0.2736 158.4260 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 0.00 0.03 0.04 0.00 0.00 0.00 0.00 6 1 -0.16 0.29 0.00 0.17 -0.31 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 8 1 0.16 0.29 0.00 0.17 0.31 0.00 0.00 0.00 0.00 9 1 -0.36 0.51 0.00 -0.34 0.49 0.00 0.01 -0.01 0.00 10 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 11 1 0.36 0.51 0.00 -0.35 -0.49 0.00 0.01 0.01 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06905 318.54429 630.61334 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27191 0.13735 Rotational constants (GHZ): 5.78315 5.66559 2.86188 Zero-point vibrational energy 270679.9 (Joules/Mol) 64.69405 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.66 581.35 892.72 928.38 973.93 (Kelvin) 1075.88 1230.27 1269.47 1427.16 1446.43 1471.16 1507.68 1513.85 1557.43 1564.29 1725.97 1768.09 1870.29 1977.15 2037.27 2192.50 2273.65 2383.58 2412.58 4639.46 4663.18 4665.35 4680.09 4682.11 5134.62 Zero-point correction= 0.103097 (Hartree/Particle) Thermal correction to Energy= 0.107468 Thermal correction to Enthalpy= 0.108412 Thermal correction to Gibbs Free Energy= 0.075597 Sum of electronic and zero-point Energies= -248.564977 Sum of electronic and thermal Energies= -248.560606 Sum of electronic and thermal Enthalpies= -248.559661 Sum of electronic and thermal Free Energies= -248.592477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.437 16.851 69.066 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.660 10.890 4.370 Vibration 1 0.760 1.486 0.991 Vibration 2 0.769 1.461 0.948 Vibration 3 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.169031D-34 -34.772035 -80.065568 Total V=0 0.445635D+13 12.648979 29.125351 Vib (Bot) 0.669931D-47 -47.173970 -108.622081 Vib (Bot) 1 0.456648D+00 -0.340418 -0.783842 Vib (Bot) 2 0.439797D+00 -0.356747 -0.821441 Vib (Bot) 3 0.235575D+00 -0.627870 -1.445724 Vib (V=0) 0.176621D+01 0.247043 0.568838 Vib (V=0) 1 0.117715D+01 0.070831 0.163093 Vib (V=0) 2 0.116590D+01 0.066661 0.153493 Vib (V=0) 3 0.105272D+01 0.022312 0.051374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896269D+05 4.952438 11.403410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044045 -0.000027568 0.000001168 2 6 0.000026317 0.000011858 0.000004372 3 6 0.000066476 0.000018584 -0.000002298 4 6 -0.000083920 -0.000026305 0.000001058 5 6 -0.000062252 0.000009265 -0.000005434 6 1 -0.000053360 -0.000013326 -0.000000075 7 1 -0.000027363 -0.000002137 -0.000001649 8 1 -0.000057054 0.000014329 -0.000000245 9 1 0.000018395 0.000011741 -0.000000785 10 1 -0.000042405 -0.000000812 -0.000000287 11 1 0.000015789 -0.000009220 0.000000731 12 7 0.000155333 0.000013590 0.000003444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155333 RMS 0.000038811 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= 62.31 degrees. Linear search not attempted -- first point. TrRot= 0.000052 -0.000001 0.000005 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.35418 0.00004 0.00000 0.00003 0.00008 -1.35410 Y1 2.28995 -0.00003 0.00000 -0.00005 -0.00005 2.28990 Z1 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 X2 -2.67500 0.00003 0.00000 0.00011 0.00017 -2.67483 Y2 0.00027 0.00001 0.00000 0.00002 0.00002 0.00029 Z2 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00001 X3 -1.35471 0.00007 0.00000 0.00006 0.00011 -1.35459 Y3 -2.28965 0.00002 0.00000 0.00004 0.00004 -2.28961 Z3 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X4 1.26011 -0.00008 0.00000 -0.00001 0.00004 1.26015 Y4 -2.24929 -0.00003 0.00000 -0.00004 -0.00005 -2.24933 Z4 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 X5 1.26057 -0.00006 0.00000 0.00001 0.00006 1.26063 Y5 2.24905 0.00001 0.00000 0.00001 0.00001 2.24906 Z5 0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 X6 -2.33199 -0.00005 0.00000 -0.00077 -0.00072 -2.33271 Y6 4.08894 -0.00001 0.00000 -0.00044 -0.00044 4.08850 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 X7 -4.72574 -0.00003 0.00000 0.00004 0.00009 -4.72564 Y7 0.00054 0.00000 0.00000 -0.00004 -0.00004 0.00051 Z7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X8 -2.33281 -0.00006 0.00000 -0.00083 -0.00078 -2.33359 Y8 -4.08848 0.00001 0.00000 0.00048 0.00048 -4.08800 Z8 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 X9 2.42879 0.00002 0.00000 0.00024 0.00029 2.42908 Y9 -3.92992 0.00001 0.00000 0.00012 0.00012 -3.92980 Z9 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X10 4.39540 -0.00004 0.00000 0.00009 0.00015 4.39555 Y10 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00048 Z10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 X11 2.42968 0.00002 0.00000 0.00019 0.00025 2.42993 Y11 3.92938 -0.00001 0.00000 -0.00010 -0.00011 3.92927 Z11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 X12 2.47370 0.00016 0.00000 0.00020 0.00025 2.47395 Y12 -0.00028 0.00001 0.00000 0.00001 0.00001 -0.00027 Z12 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-7.486140D-08 Optimization completed. -- Stationary point found. 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YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 5 minutes 34.9 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 29 11:18:52 2014.