Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69467/Gau-28057.inp -scrdir=/home/scan-user-1/run/69467/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28058. 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. 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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: EM64L-G09RevC.01 23-Sep-2011 20-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3646326.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0. 1.19021 0.66694 C 0. 1.21171 -0.71674 C 0. 0. -1.41555 C 0. -1.21171 -0.71674 C 0. -1.19021 0.66694 H 0. 2.07948 1.28549 H 0. 2.16366 -1.23425 H 0. 0. -2.50075 H 0. -2.16366 -1.23425 H 0. -2.07948 1.28549 H 0. 0. 2.32594 N 0. 0. 1.30903 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 0.000000 1.190208 0.666944 2 6 0 0.000000 1.211711 -0.716741 3 6 0 0.000000 0.000000 -1.415550 4 6 0 0.000000 -1.211711 -0.716741 5 6 0 0.000000 -1.190208 0.666944 6 1 0 0.000000 2.079482 1.285492 7 1 0 0.000000 2.163657 -1.234247 8 1 0 0.000000 0.000000 -2.500753 9 1 0 0.000000 -2.163657 -1.234247 10 1 0 0.000000 -2.079482 1.285492 11 1 0 0.000000 0.000000 2.325943 12 7 0 0.000000 0.000000 1.309026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.398620 1.398777 0.000000 4 C 2.771967 2.423422 1.398777 0.000000 5 C 2.380416 2.771967 2.398620 1.383852 0.000000 6 H 1.083240 2.182192 3.408794 3.852387 3.327683 7 H 2.135914 1.083519 2.171240 3.414809 3.855248 8 H 3.383918 2.156604 1.085203 2.156604 3.383918 9 H 3.855248 3.414809 2.171240 1.083519 2.135914 10 H 3.327683 3.852387 3.408794 2.182192 1.083240 11 H 2.041782 3.275083 3.741493 3.275083 2.041782 12 N 1.352355 2.360503 2.724576 2.360503 1.352355 6 7 8 9 10 6 H 0.000000 7 H 2.521145 0.000000 8 H 4.319710 2.507080 0.000000 9 H 4.934908 4.327314 2.507080 0.000000 10 H 4.158964 4.934908 4.319710 2.521145 0.000000 11 H 2.325249 4.166097 4.826696 4.166097 2.325249 12 N 2.079615 3.339109 3.809779 3.339109 2.079615 11 12 11 H 0.000000 12 N 1.016917 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190208 0.666944 2 6 0 0.000000 1.211711 -0.716741 3 6 0 0.000000 0.000000 -1.415550 4 6 0 0.000000 -1.211711 -0.716741 5 6 0 0.000000 -1.190208 0.666944 6 1 0 0.000000 2.079482 1.285492 7 1 0 0.000000 2.163657 -1.234247 8 1 0 0.000000 0.000000 -2.500753 9 1 0 0.000000 -2.163657 -1.234247 10 1 0 0.000000 -2.079482 1.285492 11 1 0 0.000000 0.000000 2.325943 12 7 0 0.000000 0.000000 1.309026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831373 5.6655893 2.8618799 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9890941845 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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=27462685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668073954 A.U. after 14 cycles Convg = 0.2713D-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=27181565. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 8.12D+01 6.78D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 1.86D+01 1.24D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 2.72D-01 1.02D-01. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 1.44D-03 6.30D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 3.91D-06 2.87D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 3.40D-09 7.63D-06. 3 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 2.99D-12 2.35D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 1.85D-15 6.53D-09. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02629 -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 1.76525 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08227 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 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61723 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712269 0.544348 -0.034410 -0.035855 -0.053546 0.382043 2 C 0.544348 4.781386 0.514061 -0.018871 -0.035855 -0.024923 3 C -0.034410 0.514061 4.757841 0.514061 -0.034410 0.003233 4 C -0.035855 -0.018871 0.514061 4.781386 0.544348 0.000146 5 C -0.053546 -0.035855 -0.034410 0.544348 4.712269 0.003085 6 H 0.382043 -0.024923 0.003233 0.000146 0.003085 0.473718 7 H -0.034469 0.384673 -0.026766 0.003882 0.000292 -0.003081 8 H 0.004484 -0.034063 0.381155 -0.034063 0.004484 -0.000107 9 H 0.000292 0.003882 -0.026766 0.384673 -0.034469 0.000009 10 H 0.003085 0.000146 0.003233 -0.024923 0.382043 -0.000135 11 H -0.027776 0.003910 -0.000052 0.003910 -0.027776 -0.004808 12 N 0.360883 -0.013240 -0.042671 -0.013240 0.360883 -0.040610 7 8 9 10 11 12 1 C -0.034469 0.004484 0.000292 0.003085 -0.027776 0.360883 2 C 0.384673 -0.034063 0.003882 0.000146 0.003910 -0.013240 3 C -0.026766 0.381155 -0.026766 0.003233 -0.000052 -0.042671 4 C 0.003882 -0.034063 0.384673 -0.024923 0.003910 -0.013240 5 C 0.000292 0.004484 -0.034469 0.382043 -0.027776 0.360883 6 H -0.003081 -0.000107 0.000009 -0.000135 -0.004808 -0.040610 7 H 0.487335 -0.004562 -0.000109 0.000009 -0.000105 0.003386 8 H -0.004562 0.496696 -0.004562 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004562 0.487335 -0.003081 -0.000105 0.003386 10 H 0.000009 -0.000107 -0.003081 0.473718 -0.004808 -0.040610 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358385 0.357163 12 N 0.003386 -0.000012 0.003386 -0.040610 0.357163 6.537148 Mulliken atomic charges: 1 1 C 0.178652 2 C -0.105454 3 C -0.008509 4 C -0.105454 5 C 0.178652 6 H 0.211429 7 H 0.189515 8 H 0.190644 9 H 0.189515 10 H 0.211429 11 H 0.342048 12 N -0.472467 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390081 2 C 0.084061 3 C 0.182135 4 C 0.084061 5 C 0.390081 12 N -0.130418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.165070 2 C -0.103758 3 C 0.203297 4 C -0.103758 5 C 0.165070 6 H 0.123613 7 H 0.112746 8 H 0.103557 9 H 0.112746 10 H 0.123613 11 H 0.299560 12 N -0.201756 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288683 2 C 0.008988 3 C 0.306853 4 C 0.008988 5 C 0.288683 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 0.097804 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1660 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4045 YY= -20.5248 ZZ= -16.7626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1739 YY= 3.7059 ZZ= 7.4680 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2128 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7584 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8394 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0055 YYYY= -204.3916 ZZZZ= -173.6007 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7607 XXZZ= -51.4851 YYZZ= -64.6984 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159890941845D+02 E-N=-9.985013975336D+02 KE= 2.461911165742D+02 Symmetry A1 KE= 1.602107807284D+02 Symmetry A2 KE= 2.340144772999D+00 Symmetry B1 KE= 5.025401457686D+00 Symmetry B2 KE= 7.861478961507D+01 Exact polarizability: 20.226 0.000 64.529 0.000 0.000 62.430 Approx polarizability: 30.181 0.000 108.853 0.000 0.000 107.316 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2529 -0.0006 0.0009 0.0010 17.3499 18.5758 Low frequencies --- 392.4576 404.0624 620.4718 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 B1 A2 A1 Frequencies -- 392.4575 404.0624 620.4718 Red. masses -- 2.9474 2.7453 6.2544 Frc consts -- 0.2675 0.2641 1.4187 IR Inten -- 0.9652 0.0000 0.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.03 2 6 0.14 0.00 0.00 -0.20 0.00 0.00 0.00 0.23 0.03 3 6 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 4 6 0.14 0.00 0.00 0.20 0.00 0.00 0.00 -0.23 0.03 5 6 0.11 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.03 6 1 0.20 0.00 0.00 0.51 0.00 0.00 0.00 0.01 0.25 7 1 0.29 0.00 0.00 -0.40 0.00 0.00 0.00 0.08 -0.25 8 1 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 9 1 0.29 0.00 0.00 0.40 0.00 0.00 0.00 -0.08 -0.25 10 1 0.20 0.00 0.00 -0.51 0.00 0.00 0.00 -0.01 0.25 11 1 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 12 7 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 4 5 6 B2 B1 B1 Frequencies -- 645.2538 676.9155 747.7721 Red. masses -- 6.2039 1.7604 1.5796 Frc consts -- 1.5219 0.4753 0.5204 IR Inten -- 0.2820 89.0989 82.2649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.22 0.08 0.00 0.00 0.12 0.00 0.00 2 6 0.00 -0.23 0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 -0.17 0.00 0.05 0.00 0.00 0.11 0.00 0.00 4 6 0.00 -0.23 -0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 5 6 0.00 0.23 -0.22 0.08 0.00 0.00 0.12 0.00 0.00 6 1 0.00 0.30 0.13 0.54 0.00 0.00 -0.16 0.00 0.00 7 1 0.00 -0.34 0.05 0.16 0.00 0.00 -0.51 0.00 0.00 8 1 0.00 0.22 0.00 0.49 0.00 0.00 -0.17 0.00 0.00 9 1 0.00 -0.34 -0.05 0.16 0.00 0.00 -0.51 0.00 0.00 10 1 0.00 0.30 -0.13 0.54 0.00 0.00 -0.16 0.00 0.00 11 1 0.00 -0.19 0.00 0.26 0.00 0.00 -0.59 0.00 0.00 12 7 0.00 0.15 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 855.0719 882.3265 991.9236 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5277 0.5780 0.7405 IR Inten -- 11.4028 0.0000 1.5929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 2 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 3 6 0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 4 6 0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 5 6 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 6 1 0.00 0.00 0.00 0.53 0.00 0.00 0.58 0.00 0.00 7 1 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 0.00 0.00 8 1 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 9 1 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 0.00 0.00 10 1 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 0.00 0.00 11 1 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 12 7 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 10 11 12 A2 A1 A1 Frequencies -- 1005.3157 1022.5075 1047.8918 Red. masses -- 1.3867 6.1929 4.2482 Frc consts -- 0.8257 3.8148 2.7484 IR Inten -- 0.0000 3.6238 0.4356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.13 0.03 0.00 -0.19 -0.17 2 6 0.10 0.00 0.00 0.00 0.32 -0.18 0.00 0.01 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 4 6 -0.10 0.00 0.00 0.00 -0.32 -0.18 0.00 -0.01 -0.06 5 6 0.08 0.00 0.00 0.00 -0.13 0.03 0.00 0.19 -0.17 6 1 0.43 0.00 0.00 0.00 0.19 -0.01 0.00 -0.02 -0.45 7 1 -0.55 0.00 0.00 0.00 0.32 -0.24 0.00 -0.10 -0.25 8 1 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 9 1 0.55 0.00 0.00 0.00 -0.32 -0.24 0.00 0.10 -0.25 10 1 -0.43 0.00 0.00 0.00 -0.19 -0.01 0.00 0.02 -0.45 11 1 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.17 12 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.16 13 14 15 B1 A1 B2 Frequencies -- 1052.1788 1082.4652 1087.2357 Red. masses -- 1.3591 1.9462 1.7361 Frc consts -- 0.8865 1.3436 1.2091 IR Inten -- 0.3982 2.7483 4.2369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.15 0.02 0.00 0.08 0.08 2 6 -0.08 0.00 0.00 0.00 -0.12 -0.02 0.00 0.08 -0.07 3 6 0.14 0.00 0.00 0.00 0.00 0.04 0.00 -0.10 0.00 4 6 -0.08 0.00 0.00 0.00 0.12 -0.02 0.00 0.08 0.07 5 6 0.01 0.00 0.00 0.00 -0.15 0.02 0.00 0.08 -0.08 6 1 -0.10 0.00 0.00 0.00 0.30 -0.17 0.00 -0.10 0.35 7 1 0.44 0.00 0.00 0.00 -0.37 -0.45 0.00 -0.04 -0.31 8 1 -0.75 0.00 0.00 0.00 0.00 0.05 0.00 -0.57 0.00 9 1 0.44 0.00 0.00 0.00 0.37 -0.45 0.00 -0.04 0.31 10 1 -0.10 0.00 0.00 0.00 -0.30 -0.17 0.00 -0.10 -0.35 11 1 0.04 0.00 0.00 0.00 0.00 0.06 0.00 -0.38 0.00 12 7 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.09 0.00 16 17 18 B2 A1 B2 Frequencies -- 1199.6051 1228.8861 1299.9149 Red. masses -- 1.0923 1.1871 1.3895 Frc consts -- 0.9261 1.0563 1.3834 IR Inten -- 2.7145 1.7901 3.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.06 -0.05 0.00 0.06 -0.05 2 6 0.00 -0.02 -0.04 0.00 0.00 0.05 0.00 0.02 0.02 3 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.02 0.04 0.00 0.00 0.05 0.00 0.02 -0.02 5 6 0.00 -0.01 -0.01 0.00 -0.06 -0.05 0.00 0.06 0.05 6 1 0.00 -0.08 0.12 0.00 0.33 -0.43 0.00 0.30 -0.40 7 1 0.00 -0.25 -0.45 0.00 0.19 0.40 0.00 -0.01 -0.04 8 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.19 0.00 9 1 0.00 -0.25 0.45 0.00 -0.19 0.40 0.00 -0.01 0.04 10 1 0.00 -0.08 -0.12 0.00 -0.33 -0.43 0.00 0.30 0.40 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 19 20 21 B2 B2 A1 Frequencies -- 1374.1893 1415.9724 1523.8645 Red. masses -- 2.6544 1.4785 1.9719 Frc consts -- 2.9533 1.7466 2.6979 IR Inten -- 10.6778 3.0931 21.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.17 0.00 0.02 0.02 0.00 -0.10 0.07 2 6 0.00 -0.05 -0.10 0.00 -0.05 -0.13 0.00 0.10 0.11 3 6 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 4 6 0.00 -0.05 0.10 0.00 -0.05 0.13 0.00 -0.10 0.11 5 6 0.00 -0.10 -0.17 0.00 0.02 -0.02 0.00 0.10 0.07 6 1 0.00 0.31 -0.40 0.00 -0.10 0.21 0.00 0.22 -0.41 7 1 0.00 -0.07 -0.15 0.00 0.23 0.39 0.00 -0.19 -0.44 8 1 0.00 -0.44 0.00 0.00 0.45 0.00 0.00 0.00 -0.12 9 1 0.00 -0.07 0.15 0.00 0.23 -0.39 0.00 0.19 -0.44 10 1 0.00 0.31 0.40 0.00 -0.10 -0.21 0.00 -0.22 -0.41 11 1 0.00 -0.31 0.00 0.00 -0.50 0.00 0.00 0.00 -0.08 12 7 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.00 -0.07 22 23 24 B2 B2 A1 Frequencies -- 1580.2594 1656.6680 1676.8292 Red. masses -- 2.0693 3.4739 4.7964 Frc consts -- 3.0446 5.6174 7.9459 IR Inten -- 48.0001 31.7813 33.7074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.13 0.00 -0.14 -0.01 0.00 -0.09 0.28 2 6 0.00 -0.08 0.06 0.00 0.13 0.10 0.00 -0.05 -0.26 3 6 0.00 0.20 0.00 0.00 -0.22 0.00 0.00 0.00 0.12 4 6 0.00 -0.08 -0.06 0.00 0.13 -0.10 0.00 0.05 -0.26 5 6 0.00 0.02 0.13 0.00 -0.14 0.01 0.00 0.09 0.28 6 1 0.00 -0.26 0.25 0.00 -0.13 -0.07 0.00 0.35 -0.32 7 1 0.00 -0.16 -0.04 0.00 -0.02 -0.20 0.00 0.22 0.19 8 1 0.00 -0.48 0.00 0.00 0.23 0.00 0.00 0.00 0.15 9 1 0.00 -0.16 0.04 0.00 -0.02 0.20 0.00 -0.22 0.19 10 1 0.00 -0.26 -0.25 0.00 -0.13 0.07 0.00 -0.35 -0.32 11 1 0.00 -0.60 0.00 0.00 -0.78 0.00 0.00 0.00 -0.14 12 7 0.00 0.06 0.00 0.00 0.26 0.00 0.00 0.00 -0.13 25 26 27 A1 B2 A1 Frequencies -- 3224.5960 3241.0785 3242.5858 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6897 6.7573 6.7830 IR Inten -- 0.2805 0.7446 10.9688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 -0.02 2 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.04 -0.02 3 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 4 6 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 -0.04 -0.02 5 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.03 -0.02 6 1 0.00 -0.05 -0.03 0.00 -0.27 -0.19 0.00 0.30 0.21 7 1 0.00 0.21 -0.12 0.00 0.55 -0.30 0.00 -0.49 0.26 8 1 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.33 9 1 0.00 -0.21 -0.12 0.00 0.55 0.30 0.00 0.49 0.26 10 1 0.00 0.05 -0.03 0.00 -0.27 0.19 0.00 -0.30 0.21 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3252.8303 3254.2310 3568.7806 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8470 6.8677 8.1088 IR Inten -- 20.5089 0.2728 158.4252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 0.00 0.00 2 6 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.02 0.00 0.03 0.02 0.00 0.00 0.00 5 6 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 0.00 0.00 6 1 0.00 0.51 0.36 0.00 0.49 0.34 0.00 0.01 0.01 7 1 0.00 0.29 -0.16 0.00 0.31 -0.17 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 9 1 0.00 0.29 0.16 0.00 -0.31 -0.17 0.00 0.00 0.00 10 1 0.00 0.51 -0.36 0.00 -0.49 0.34 0.00 -0.01 0.01 11 1 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 1.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 ------------------- - 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 -- 312.06957 318.54431 630.61388 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27755 0.27191 0.13735 Rotational constants (GHZ): 5.78314 5.66559 2.86188 Zero-point vibrational energy 270679.9 (Joules/Mol) 64.69404 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.66 581.36 892.72 928.38 973.93 (Kelvin) 1075.88 1230.26 1269.47 1427.15 1446.42 1471.16 1507.68 1513.85 1557.42 1564.29 1725.96 1768.09 1870.29 1977.15 2037.27 2192.50 2273.64 2383.57 2412.58 4639.47 4663.18 4665.35 4680.09 4682.11 5134.67 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= 0.076251 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= -248.591823 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.437 16.851 67.689 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.264 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 0.845172D-35 -35.073055 -80.758694 Total V=0 0.222818D+13 12.347950 28.432206 Vib (Bot) 0.669944D-47 -47.173961 -108.622060 Vib (Bot) 1 0.456648D+00 -0.340419 -0.783843 Vib (Bot) 2 0.439795D+00 -0.356749 -0.821446 Vib (Bot) 3 0.235576D+00 -0.627870 -1.445724 Vib (V=0) 0.176622D+01 0.247044 0.568840 Vib (V=0) 1 0.117715D+01 0.070830 0.163093 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 0.448135D+05 4.651409 10.710265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000019126 -0.000075811 2 6 0.000000000 -0.000025813 0.000055279 3 6 0.000000000 0.000000000 0.000029320 4 6 0.000000000 0.000025813 0.000055279 5 6 0.000000000 -0.000019126 -0.000075811 6 1 0.000000000 -0.000011002 0.000017803 7 1 0.000000000 -0.000013833 -0.000055719 8 1 0.000000000 0.000000000 -0.000028028 9 1 0.000000000 0.000013833 -0.000055719 10 1 0.000000000 0.000011002 0.000017803 11 1 0.000000000 0.000000000 -0.000039733 12 7 0.000000000 0.000000000 0.000155334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155334 RMS 0.000038906 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 0.71176 0.72460 0.87004 1.04833 Eigenvalues --- 1.09449 1.18861 1.19087 1.33695 1.38345 Angle between quadratic step and forces= 62.23 degrees. ClnCor: largest displacement from symmetrization is 2.41D-12 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.47D-28 for atom 8. TrRot= 0.000000 0.000000 0.000052 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.24917 0.00002 0.00000 0.00003 0.00003 2.24920 Z1 1.26034 -0.00008 0.00000 0.00000 0.00005 1.26039 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.28980 -0.00003 0.00000 -0.00005 -0.00005 2.28975 Z2 -1.35444 0.00006 0.00000 0.00005 0.00010 -1.35435 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.67500 0.00003 0.00000 0.00012 0.00017 -2.67483 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.28980 0.00003 0.00000 0.00005 0.00005 -2.28975 Z4 -1.35444 0.00006 0.00000 0.00005 0.00010 -1.35435 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.24917 -0.00002 0.00000 -0.00003 -0.00003 -2.24920 Z5 1.26034 -0.00008 0.00000 0.00000 0.00005 1.26039 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 3.92965 -0.00001 0.00000 -0.00012 -0.00012 3.92953 Z6 2.42923 0.00002 0.00000 0.00022 0.00028 2.42950 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.08872 -0.00001 0.00000 -0.00047 -0.00047 4.08825 Z7 -2.33239 -0.00006 0.00000 -0.00081 -0.00076 -2.33315 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -4.72574 -0.00003 0.00000 0.00004 0.00009 -4.72564 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.08872 0.00001 0.00000 0.00047 0.00047 -4.08825 Z9 -2.33239 -0.00006 0.00000 -0.00081 -0.00076 -2.33315 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -3.92965 0.00001 0.00000 0.00012 0.00012 -3.92953 Z10 2.42923 0.00002 0.00000 0.00022 0.00028 2.42950 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 4.39540 -0.00004 0.00000 0.00010 0.00015 4.39555 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 2.47370 0.00016 0.00000 0.00020 0.00025 2.47395 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-7.607867D-08 Optimization completed. -- Stationary point found. 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0 hours 2 minutes 27.7 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 23:30:19 2013.