Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64285/Gau-17175.inp -scrdir=/home/scan-user-1/run/64285/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17176. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2796282.cx1b/rwf --------------------------------------- # freq b3lyp/6-31g(d) 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=1,11=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 = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.35739 0.74197 1.71747 C -1.04868 0.72183 1.46228 H -2.81097 1.51845 2.32787 H -3.02744 -0.02246 1.32822 C -0.34225 -0.30708 0.62271 H -0.4175 1.51186 1.87418 H 0.42779 -0.81267 1.22331 H -1.05431 -1.08123 0.30772 C 0.34225 0.30708 -0.62271 C 1.04868 -0.72183 -1.46228 H 1.05431 1.08123 -0.30772 H -0.42779 0.81267 -1.22331 C 2.35739 -0.74197 -1.71747 H 0.4175 -1.51186 -1.87418 H 2.81097 -1.51845 -2.32787 H 3.02744 0.02246 -1.32822 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 -2.357391 0.741970 1.717469 2 6 0 -1.048675 0.721828 1.462278 3 1 0 -2.810974 1.518445 2.327868 4 1 0 -3.027438 -0.022455 1.328218 5 6 0 -0.342252 -0.307075 0.622713 6 1 0 -0.417495 1.511861 1.874183 7 1 0 0.427794 -0.812667 1.223314 8 1 0 -1.054310 -1.081235 0.307723 9 6 0 0.342252 0.307075 -0.622713 10 6 0 1.048675 -0.721828 -1.462278 11 1 0 1.054310 1.081235 -0.307723 12 1 0 -0.427794 0.812667 -1.223314 13 6 0 2.357391 -0.741970 -1.717469 14 1 0 0.417495 -1.511861 -1.874183 15 1 0 2.810974 -1.518445 -2.327868 16 1 0 3.027438 0.022455 -1.328218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333516 0.000000 3 H 1.086848 2.118854 0.000000 4 H 1.088497 2.118356 1.849467 0.000000 5 C 2.521859 1.504176 3.512074 2.790873 0.000000 6 H 2.092962 1.091882 2.436107 3.076362 2.209155 7 H 3.227745 2.142834 4.140500 3.545993 1.099689 8 H 2.647542 2.141043 3.731647 2.460825 1.097984 9 C 3.599119 2.540450 4.485106 3.907625 1.548164 10 C 4.884136 3.877634 5.854991 4.989057 2.540450 11 H 3.981985 2.772115 4.698714 4.533773 2.177958 12 H 3.518032 2.757925 4.334578 3.737097 2.160777 13 C 6.019140 4.884136 6.941630 6.228185 3.599119 14 H 5.067515 4.274458 6.104343 4.933687 2.874581 15 H 6.941630 5.854991 7.906003 7.049256 4.485106 16 H 6.228185 4.989057 7.049256 6.612125 3.907625 6 7 8 9 10 6 H 0.000000 7 H 2.557650 0.000000 8 H 3.095719 1.762688 0.000000 9 C 2.874581 2.160777 2.177958 0.000000 10 C 4.274458 2.757925 2.772115 1.504176 0.000000 11 H 2.666901 2.514649 3.082423 1.097984 2.141043 12 H 3.175447 3.059368 2.514649 1.099689 2.142834 13 C 5.067515 3.518032 3.981985 2.521859 1.333516 14 H 4.887776 3.175447 2.666901 2.209155 1.091882 15 H 6.104343 4.334578 4.698714 3.512074 2.118854 16 H 4.933687 3.737097 4.533773 2.790873 2.118356 11 12 13 14 15 11 H 0.000000 12 H 1.762688 0.000000 13 C 2.647542 3.227745 0.000000 14 H 3.095719 2.557650 2.092962 0.000000 15 H 3.731647 4.140500 1.086848 2.436107 0.000000 16 H 2.460825 3.545993 1.088497 3.076362 1.849467 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357391 0.741970 1.717469 2 6 0 -1.048675 0.721828 1.462278 3 1 0 -2.810974 1.518445 2.327868 4 1 0 -3.027438 -0.022455 1.328218 5 6 0 -0.342252 -0.307075 0.622713 6 1 0 -0.417495 1.511861 1.874183 7 1 0 0.427794 -0.812667 1.223314 8 1 0 -1.054310 -1.081235 0.307723 9 6 0 0.342252 0.307075 -0.622713 10 6 0 1.048675 -0.721828 -1.462278 11 1 0 1.054310 1.081235 -0.307723 12 1 0 -0.427794 0.812667 -1.223314 13 6 0 2.357391 -0.741970 -1.717469 14 1 0 0.417495 -1.511861 -1.874183 15 1 0 2.810974 -1.518445 -2.327868 16 1 0 3.027438 0.022455 -1.328218 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2687229 1.3348912 1.3145824 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4868499070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19759603. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710303 A.U. after 13 cycles Convg = 0.2699D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 8.39D+01 5.89D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.73D+01 1.04D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.19D+00 1.95D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.25D-02 1.22D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 5.43D-05 8.60D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 8.48D-08 3.46D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 9.43D-11 1.10D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.34D-13 5.31D-08. Inverted reduced A of dimension 160 with in-core refinement. Isotropic polarizability for W= 0.000000 63.30 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76792 -0.70914 -0.63054 Alpha occ. eigenvalues -- -0.55579 -0.54729 -0.47488 -0.45808 -0.43918 Alpha occ. eigenvalues -- -0.40097 -0.39955 -0.38021 -0.35060 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01991 0.02743 0.10993 0.11372 0.12811 Alpha virt. eigenvalues -- 0.14705 0.15084 0.15798 0.18785 0.18832 Alpha virt. eigenvalues -- 0.19128 0.20589 0.24360 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37523 0.37744 0.48795 0.51641 0.53032 Alpha virt. eigenvalues -- 0.53177 0.54840 0.58042 0.60572 0.60750 Alpha virt. eigenvalues -- 0.65078 0.66979 0.67846 0.68782 0.70380 Alpha virt. eigenvalues -- 0.74652 0.76294 0.79363 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86692 0.87555 0.90038 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93342 0.95919 0.96566 0.99382 1.10450 Alpha virt. eigenvalues -- 1.17513 1.18905 1.30488 1.30980 1.33699 Alpha virt. eigenvalues -- 1.37826 1.47362 1.48766 1.60896 1.62152 Alpha virt. eigenvalues -- 1.67724 1.71138 1.75440 1.85528 1.90200 Alpha virt. eigenvalues -- 1.91180 1.94108 1.98934 1.99918 2.01703 Alpha virt. eigenvalues -- 2.08903 2.13616 2.20161 2.23359 2.25372 Alpha virt. eigenvalues -- 2.34905 2.35729 2.41822 2.46371 2.51902 Alpha virt. eigenvalues -- 2.59874 2.61747 2.78438 2.78809 2.85150 Alpha virt. eigenvalues -- 2.93638 4.10562 4.12836 4.18607 4.32176 Alpha virt. eigenvalues -- 4.39394 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007038 0.685018 0.365372 0.368728 -0.032359 -0.047492 2 C 0.685018 4.770325 -0.024683 -0.035276 0.388331 0.367090 3 H 0.365372 -0.024683 0.568460 -0.043790 0.004903 -0.008213 4 H 0.368728 -0.035276 -0.043790 0.574891 -0.012388 0.006121 5 C -0.032359 0.388331 0.004903 -0.012388 5.054611 -0.056890 6 H -0.047492 0.367090 -0.008213 0.006121 -0.056890 0.610186 7 H 0.000834 -0.032364 -0.000207 0.000153 0.363113 -0.001970 8 H -0.006770 -0.037928 0.000054 0.007078 0.367798 0.005400 9 C -0.001605 -0.041057 -0.000102 0.000191 0.351923 -0.002101 10 C -0.000045 0.003965 0.000002 -0.000008 -0.041057 0.000030 11 H 0.000082 -0.002058 0.000005 0.000020 -0.038440 0.004037 12 H 0.001658 0.000497 -0.000051 0.000066 -0.043996 -0.000169 13 C -0.000001 -0.000045 0.000000 0.000000 -0.001605 0.000000 14 H 0.000000 0.000030 0.000000 0.000000 -0.002101 0.000006 15 H 0.000000 0.000002 0.000000 0.000000 -0.000102 0.000000 16 H 0.000000 -0.000008 0.000000 0.000000 0.000191 0.000000 7 8 9 10 11 12 1 C 0.000834 -0.006770 -0.001605 -0.000045 0.000082 0.001658 2 C -0.032364 -0.037928 -0.041057 0.003965 -0.002058 0.000497 3 H -0.000207 0.000054 -0.000102 0.000002 0.000005 -0.000051 4 H 0.000153 0.007078 0.000191 -0.000008 0.000020 0.000066 5 C 0.363113 0.367798 0.351923 -0.041057 -0.038440 -0.043996 6 H -0.001970 0.005400 -0.002101 0.000030 0.004037 -0.000169 7 H 0.596223 -0.035499 -0.043996 0.000497 -0.004590 0.006300 8 H -0.035499 0.597661 -0.038440 -0.002058 0.005350 -0.004590 9 C -0.043996 -0.038440 5.054611 0.388331 0.367798 0.363113 10 C 0.000497 -0.002058 0.388331 4.770325 -0.037928 -0.032364 11 H -0.004590 0.005350 0.367798 -0.037928 0.597661 -0.035499 12 H 0.006300 -0.004590 0.363113 -0.032364 -0.035499 0.596223 13 C 0.001658 0.000082 -0.032359 0.685018 -0.006770 0.000834 14 H -0.000169 0.004037 -0.056890 0.367090 0.005400 -0.001970 15 H -0.000051 0.000005 0.004903 -0.024683 0.000054 -0.000207 16 H 0.000066 0.000020 -0.012388 -0.035276 0.007078 0.000153 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C -0.001605 -0.002101 -0.000102 0.000191 6 H 0.000000 0.000006 0.000000 0.000000 7 H 0.001658 -0.000169 -0.000051 0.000066 8 H 0.000082 0.004037 0.000005 0.000020 9 C -0.032359 -0.056890 0.004903 -0.012388 10 C 0.685018 0.367090 -0.024683 -0.035276 11 H -0.006770 0.005400 0.000054 0.007078 12 H 0.000834 -0.001970 -0.000207 0.000153 13 C 5.007038 -0.047492 0.365372 0.368728 14 H -0.047492 0.610186 -0.008213 0.006121 15 H 0.365372 -0.008213 0.568460 -0.043790 16 H 0.368728 0.006121 -0.043790 0.574891 Mulliken atomic charges: 1 1 C -0.340458 2 C -0.041840 3 H 0.138249 4 H 0.134215 5 C -0.301932 6 H 0.123965 7 H 0.150002 8 H 0.137799 9 C -0.301932 10 C -0.041840 11 H 0.137799 12 H 0.150002 13 C -0.340458 14 H 0.123965 15 H 0.138249 16 H 0.134215 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067994 2 C 0.082125 5 C -0.014131 9 C -0.014131 10 C 0.082125 13 C -0.067994 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106849 2 C 0.069928 3 H 0.013811 4 H 0.017990 5 C 0.103769 6 H -0.013713 7 H -0.043727 8 H -0.041210 9 C 0.103769 10 C 0.069928 11 H -0.041210 12 H -0.043727 13 C -0.106849 14 H -0.013713 15 H 0.013811 16 H 0.017990 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075048 2 C 0.056215 3 H 0.000000 4 H 0.000000 5 C 0.018833 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.018833 10 C 0.056215 11 H 0.000000 12 H 0.000000 13 C -0.075048 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1595 YY= -37.7056 ZZ= -39.8517 XY= 0.8835 XZ= 0.4899 YZ= 2.0231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0794 YY= 0.5334 ZZ= -1.6128 XY= 0.8835 XZ= 0.4899 YZ= 2.0231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.3992 YYYY= -168.5947 ZZZZ= -514.7130 XXXY= 93.4590 XXXZ= 211.3044 YYYX= 92.3201 YYYZ= -80.4902 ZZZX= 239.9702 ZZZY= -74.5608 XXYY= -129.7933 XXZZ= -180.7959 YYZZ= -97.2521 XXYZ= -18.7260 YYXZ= 69.5204 ZZXY= 17.4389 N-N= 2.114868499070D+02 E-N=-9.649402244066D+02 KE= 2.322230370532D+02 Symmetry AG KE= 1.176805080295D+02 Symmetry AU KE= 1.145425290237D+02 Exact polarizability: 87.156 -4.640 51.304 -18.086 13.003 51.431 Approx polarizability: 126.121 -1.113 69.480 -16.333 13.982 63.498 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 --- -13.2670 -5.4681 -0.0009 -0.0006 0.0004 19.9544 Low frequencies --- 75.7076 79.5068 123.0975 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 AU AU AG Frequencies -- 75.7076 79.5068 123.0845 Red. masses -- 2.5925 2.8231 2.4851 Frc consts -- 0.0088 0.0105 0.0222 IR Inten -- 0.0124 0.1214 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.13 0.09 0.08 0.16 -0.05 -0.02 0.15 2 6 0.04 -0.07 0.07 0.05 -0.02 -0.03 -0.09 0.07 -0.08 3 1 0.06 0.20 -0.13 0.24 0.10 0.25 0.01 0.00 0.18 4 1 -0.09 0.33 -0.30 -0.04 0.15 0.23 -0.06 -0.09 0.33 5 6 -0.03 -0.11 0.06 -0.13 -0.06 -0.14 -0.13 0.02 -0.07 6 1 0.12 -0.22 0.23 0.17 -0.09 -0.08 -0.08 0.14 -0.24 7 1 -0.05 -0.16 0.05 -0.15 -0.16 -0.21 -0.29 -0.12 0.02 8 1 -0.08 -0.06 0.05 -0.23 0.03 -0.13 -0.20 0.14 -0.19 9 6 -0.03 -0.11 0.06 -0.13 -0.06 -0.14 0.13 -0.02 0.07 10 6 0.04 -0.07 0.07 0.05 -0.02 -0.03 0.09 -0.07 0.08 11 1 -0.08 -0.06 0.05 -0.23 0.03 -0.13 0.20 -0.14 0.19 12 1 -0.05 -0.16 0.05 -0.15 -0.16 -0.21 0.29 0.12 -0.02 13 6 0.00 0.17 -0.13 0.09 0.08 0.16 0.05 0.02 -0.15 14 1 0.12 -0.22 0.23 0.17 -0.09 -0.08 0.08 -0.14 0.24 15 1 0.06 0.20 -0.13 0.24 0.10 0.25 -0.01 0.00 -0.18 16 1 -0.09 0.33 -0.30 -0.04 0.15 0.23 0.06 0.09 -0.33 4 5 6 AU AG AG Frequencies -- 221.5405 349.0636 394.3701 Red. masses -- 1.7664 2.4901 1.9827 Frc consts -- 0.0511 0.1788 0.1817 IR Inten -- 0.1527 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 0.13 -0.05 -0.08 0.04 -0.08 -0.05 2 6 0.02 -0.04 0.10 0.10 -0.03 -0.13 0.06 0.12 0.06 3 1 -0.03 -0.22 0.19 0.09 0.06 -0.26 -0.18 -0.28 0.03 4 1 0.00 0.10 -0.31 0.18 -0.20 0.12 0.24 -0.14 -0.27 5 6 0.00 0.11 -0.09 0.00 -0.08 -0.07 -0.05 0.09 0.00 6 1 0.03 -0.21 0.40 0.11 0.10 -0.39 0.03 0.08 0.19 7 1 0.00 0.02 -0.17 -0.04 -0.21 -0.13 -0.17 -0.10 -0.01 8 1 -0.02 0.15 -0.15 -0.07 0.02 -0.18 -0.22 0.25 0.00 9 6 0.00 0.11 -0.09 0.00 0.08 0.07 0.05 -0.09 0.00 10 6 0.02 -0.04 0.10 -0.10 0.03 0.13 -0.06 -0.12 -0.06 11 1 -0.02 0.15 -0.15 0.07 -0.02 0.18 0.22 -0.25 0.00 12 1 0.00 0.02 -0.17 0.04 0.21 0.13 0.17 0.10 0.01 13 6 -0.01 -0.05 -0.01 -0.13 0.05 0.08 -0.04 0.08 0.05 14 1 0.03 -0.21 0.40 -0.11 -0.10 0.39 -0.03 -0.08 -0.19 15 1 -0.03 -0.22 0.19 -0.09 -0.06 0.26 0.18 0.28 -0.03 16 1 0.00 0.10 -0.31 -0.18 0.20 -0.12 -0.24 0.14 0.27 7 8 9 AU AG AU Frequencies -- 461.5881 626.1231 669.4402 Red. masses -- 1.9598 1.5538 1.4803 Frc consts -- 0.2460 0.3589 0.3909 IR Inten -- 2.9094 0.0000 20.0552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.06 -0.04 0.02 0.00 -0.02 0.01 -0.01 2 6 -0.08 -0.10 -0.05 0.00 -0.02 0.14 0.01 -0.08 0.10 3 1 0.19 0.12 0.17 -0.18 0.25 -0.39 -0.05 0.29 -0.39 4 1 -0.29 0.23 0.10 0.06 -0.19 0.24 -0.01 -0.15 0.28 5 6 0.11 0.02 -0.04 -0.01 -0.03 0.04 0.02 0.04 -0.04 6 1 -0.06 -0.15 0.04 -0.08 0.18 -0.12 -0.07 0.12 -0.16 7 1 0.19 0.21 0.03 -0.03 -0.20 -0.08 0.04 -0.11 -0.19 8 1 0.31 -0.16 -0.04 -0.12 0.10 -0.01 -0.01 0.12 -0.17 9 6 0.11 0.02 -0.04 0.01 0.03 -0.04 0.02 0.04 -0.04 10 6 -0.08 -0.10 -0.05 0.00 0.02 -0.14 0.01 -0.08 0.10 11 1 0.31 -0.16 -0.04 0.12 -0.10 0.01 -0.01 0.12 -0.17 12 1 0.19 0.21 0.03 0.03 0.20 0.08 0.04 -0.11 -0.19 13 6 -0.06 0.06 0.06 0.04 -0.02 0.00 -0.02 0.01 -0.01 14 1 -0.06 -0.15 0.04 0.08 -0.18 0.12 -0.07 0.12 -0.16 15 1 0.19 0.12 0.17 0.18 -0.25 0.39 -0.05 0.29 -0.39 16 1 -0.29 0.23 0.10 -0.06 0.19 -0.24 -0.01 -0.15 0.28 10 11 12 AU AU AG Frequencies -- 788.2248 938.6269 938.8599 Red. masses -- 1.2190 2.0706 1.3489 Frc consts -- 0.4462 1.0748 0.7005 IR Inten -- 4.0101 7.4325 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.06 -0.05 -0.09 -0.02 0.08 -0.08 2 6 0.02 -0.02 0.04 0.02 -0.09 -0.04 0.00 0.00 0.03 3 1 -0.07 0.02 -0.09 0.49 0.03 0.13 -0.05 -0.31 0.40 4 1 0.10 -0.05 -0.02 -0.20 0.00 0.27 0.15 -0.29 0.33 5 6 -0.08 0.01 -0.03 -0.08 0.11 0.08 0.00 -0.04 0.00 6 1 0.07 -0.01 -0.05 -0.08 -0.03 -0.01 0.05 -0.01 -0.03 7 1 0.26 0.40 -0.13 -0.09 0.12 0.10 0.02 -0.01 -0.01 8 1 0.11 -0.30 0.33 -0.10 0.13 0.11 0.03 -0.06 -0.02 9 6 -0.08 0.01 -0.03 -0.08 0.11 0.08 0.00 0.04 0.00 10 6 0.02 -0.02 0.04 0.02 -0.09 -0.04 0.00 0.00 -0.03 11 1 0.11 -0.30 0.33 -0.10 0.13 0.11 -0.03 0.06 0.02 12 1 0.26 0.40 -0.13 -0.09 0.12 0.10 -0.02 0.01 0.01 13 6 0.02 0.00 -0.01 0.06 -0.05 -0.09 0.02 -0.08 0.08 14 1 0.07 -0.01 -0.05 -0.08 -0.03 -0.01 -0.05 0.01 0.03 15 1 -0.07 0.02 -0.09 0.49 0.03 0.13 0.05 0.31 -0.40 16 1 0.10 -0.05 -0.02 -0.20 0.00 0.27 -0.15 0.29 -0.33 13 14 15 AU AG AG Frequencies -- 940.3437 942.5737 1002.5893 Red. masses -- 1.3926 1.4250 1.8385 Frc consts -- 0.7255 0.7459 1.0888 IR Inten -- 66.1100 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.08 -0.01 0.04 0.07 0.05 -0.01 -0.03 2 6 0.00 0.00 -0.04 -0.01 0.04 0.00 0.01 -0.07 0.01 3 1 0.04 0.30 -0.40 -0.40 -0.06 -0.11 0.08 0.11 -0.17 4 1 -0.13 0.29 -0.36 0.27 -0.04 -0.28 0.08 -0.14 0.18 5 6 -0.02 0.03 0.02 -0.04 -0.10 -0.01 -0.15 0.07 0.03 6 1 -0.02 -0.02 0.01 0.21 -0.09 -0.08 0.15 -0.20 0.04 7 1 -0.03 0.03 0.04 0.03 0.09 0.06 -0.13 0.39 0.28 8 1 -0.03 0.04 0.02 0.14 -0.25 -0.03 0.04 -0.15 0.15 9 6 -0.02 0.03 0.02 0.04 0.10 0.01 0.15 -0.07 -0.03 10 6 0.00 0.00 -0.04 0.01 -0.04 0.00 -0.01 0.07 -0.01 11 1 -0.03 0.04 0.02 -0.14 0.25 0.03 -0.04 0.15 -0.15 12 1 -0.03 0.03 0.04 -0.03 -0.09 -0.06 0.13 -0.39 -0.28 13 6 0.03 -0.08 0.08 0.01 -0.04 -0.07 -0.05 0.01 0.03 14 1 -0.02 -0.02 0.01 -0.21 0.09 0.08 -0.15 0.20 -0.04 15 1 0.04 0.30 -0.40 0.40 0.06 0.11 -0.08 -0.11 0.17 16 1 -0.13 0.29 -0.36 -0.27 0.04 0.28 -0.08 0.14 -0.18 16 17 18 AG AU AG Frequencies -- 1034.3501 1036.6218 1043.7396 Red. masses -- 2.6440 1.0882 1.2872 Frc consts -- 1.6667 0.6890 0.8262 IR Inten -- 0.0000 19.5823 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 2 6 0.00 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.06 -0.07 3 1 0.17 -0.09 0.18 0.09 -0.11 0.20 -0.02 0.11 -0.15 4 1 -0.12 0.16 -0.16 -0.12 0.21 -0.24 0.02 -0.15 0.25 5 6 -0.07 -0.14 0.22 0.01 -0.01 -0.01 0.02 -0.05 0.04 6 1 -0.05 0.11 -0.15 -0.15 0.35 -0.39 0.06 -0.30 0.50 7 1 -0.13 -0.23 0.21 0.05 -0.06 -0.10 0.01 -0.12 0.00 8 1 -0.24 -0.01 0.29 -0.04 0.00 0.08 -0.05 0.05 -0.02 9 6 0.07 0.14 -0.22 0.01 -0.01 -0.01 -0.02 0.05 -0.04 10 6 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 -0.06 0.07 11 1 0.24 0.01 -0.29 -0.04 0.00 0.08 0.05 -0.05 0.02 12 1 0.13 0.23 -0.21 0.05 -0.06 -0.10 -0.01 0.12 0.00 13 6 -0.02 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.01 14 1 0.05 -0.11 0.15 -0.15 0.35 -0.39 -0.06 0.30 -0.50 15 1 -0.17 0.09 -0.18 0.09 -0.11 0.20 0.02 -0.11 0.15 16 1 0.12 -0.16 0.16 -0.12 0.21 -0.24 -0.02 0.15 -0.25 19 20 21 AU AG AU Frequencies -- 1069.8463 1203.8187 1251.1886 Red. masses -- 1.3467 2.1033 1.4120 Frc consts -- 0.9081 1.7958 1.3024 IR Inten -- 9.8978 0.0000 0.5873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.01 -0.06 -0.04 -0.01 0.04 0.03 2 6 0.01 0.09 0.01 0.02 0.12 0.08 -0.01 -0.06 -0.08 3 1 0.19 0.09 -0.02 0.27 0.07 -0.01 -0.17 -0.06 0.03 4 1 -0.23 0.04 0.18 -0.24 0.09 0.11 0.12 -0.04 -0.06 5 6 0.03 -0.06 -0.03 -0.08 -0.10 -0.08 0.03 0.04 0.06 6 1 -0.21 0.09 0.34 -0.16 0.21 0.18 0.03 -0.12 -0.03 7 1 0.16 -0.09 -0.24 0.10 0.16 -0.08 0.24 -0.16 -0.38 8 1 -0.15 -0.01 0.25 0.17 -0.35 -0.03 -0.25 0.21 0.28 9 6 0.03 -0.06 -0.03 0.08 0.10 0.08 0.03 0.04 0.06 10 6 0.01 0.09 0.01 -0.02 -0.12 -0.08 -0.01 -0.06 -0.08 11 1 -0.15 -0.01 0.25 -0.17 0.35 0.03 -0.25 0.21 0.28 12 1 0.16 -0.09 -0.24 -0.10 -0.16 0.08 0.24 -0.16 -0.38 13 6 -0.02 -0.04 -0.02 -0.01 0.06 0.04 -0.01 0.04 0.03 14 1 -0.21 0.09 0.34 0.16 -0.21 -0.18 0.03 -0.12 -0.03 15 1 0.19 0.09 -0.02 -0.27 -0.07 0.01 -0.17 -0.06 0.03 16 1 -0.23 0.04 0.18 0.24 -0.09 -0.11 0.12 -0.04 -0.06 22 23 24 AU AG AG Frequencies -- 1290.2571 1324.4399 1340.5979 Red. masses -- 1.2802 1.1060 1.2608 Frc consts -- 1.2557 1.1431 1.3351 IR Inten -- 6.3490 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.04 0.01 0.00 -0.05 -0.04 -0.02 2 6 -0.01 0.05 0.00 -0.02 0.00 0.02 0.03 0.05 0.03 3 1 0.11 0.00 0.04 0.07 0.03 0.00 0.03 0.00 0.00 4 1 -0.07 0.03 0.00 0.12 -0.03 -0.04 -0.25 0.07 0.09 5 6 -0.05 -0.01 0.08 0.05 -0.01 0.01 0.03 0.01 0.03 6 1 0.17 -0.07 -0.05 -0.21 0.11 0.09 0.49 -0.17 -0.22 7 1 0.26 -0.07 -0.37 -0.28 -0.03 0.42 -0.10 -0.04 0.15 8 1 0.25 -0.08 -0.40 0.20 -0.01 -0.34 0.11 0.04 -0.22 9 6 -0.05 -0.01 0.08 -0.05 0.01 -0.01 -0.03 -0.01 -0.03 10 6 -0.01 0.05 0.00 0.02 0.00 -0.02 -0.03 -0.05 -0.03 11 1 0.25 -0.08 -0.40 -0.20 0.01 0.34 -0.11 -0.04 0.22 12 1 0.26 -0.07 -0.37 0.28 0.03 -0.42 0.10 0.04 -0.15 13 6 -0.01 -0.03 -0.01 -0.04 -0.01 0.00 0.05 0.04 0.02 14 1 0.17 -0.07 -0.05 0.21 -0.11 -0.09 -0.49 0.17 0.22 15 1 0.11 0.00 0.04 -0.07 -0.03 0.00 -0.03 0.00 0.00 16 1 -0.07 0.03 0.00 -0.12 0.03 0.04 0.25 -0.07 -0.09 25 26 27 AU AG AG Frequencies -- 1344.3748 1383.5489 1474.2752 Red. masses -- 1.2406 1.4045 1.1796 Frc consts -- 1.3210 1.5840 1.5105 IR Inten -- 1.4404 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.01 -0.02 0.00 0.00 -0.03 -0.01 0.00 2 6 0.04 0.03 0.02 0.03 0.00 0.01 -0.07 0.02 0.03 3 1 -0.06 -0.02 -0.01 -0.13 -0.03 -0.03 0.42 0.19 0.05 4 1 -0.29 0.08 0.11 -0.12 0.04 0.08 0.31 -0.19 -0.18 5 6 0.03 0.01 -0.02 0.06 -0.04 -0.11 0.02 0.01 -0.03 6 1 0.50 -0.19 -0.23 0.02 0.01 0.01 0.14 -0.09 -0.08 7 1 -0.04 0.00 0.07 -0.25 0.02 0.36 -0.08 -0.16 -0.03 8 1 -0.11 0.07 0.15 -0.24 0.01 0.44 0.01 -0.09 0.19 9 6 0.03 0.01 -0.02 -0.06 0.04 0.11 -0.02 -0.01 0.03 10 6 0.04 0.03 0.02 -0.03 0.00 -0.01 0.07 -0.02 -0.03 11 1 -0.11 0.07 0.15 0.24 -0.01 -0.44 -0.01 0.09 -0.19 12 1 -0.04 0.00 0.07 0.25 -0.02 -0.36 0.08 0.16 0.03 13 6 -0.07 -0.04 -0.01 0.02 0.00 0.00 0.03 0.01 0.00 14 1 0.50 -0.19 -0.23 -0.02 -0.01 -0.01 -0.14 0.09 0.08 15 1 -0.06 -0.02 -0.01 0.13 0.03 0.03 -0.42 -0.19 -0.05 16 1 -0.29 0.08 0.11 0.12 -0.04 -0.08 -0.31 0.19 0.18 28 29 30 AU AG AU Frequencies -- 1476.7439 1508.0093 1523.0689 Red. masses -- 1.1821 1.1103 1.1068 Frc consts -- 1.5189 1.4876 1.5128 IR Inten -- 1.4779 0.0000 5.6180 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.07 -0.02 -0.03 -0.02 0.01 0.01 0.01 0.00 -0.01 3 1 -0.44 -0.20 -0.05 0.13 0.06 0.02 -0.08 -0.04 -0.02 4 1 -0.32 0.20 0.19 0.09 -0.06 -0.07 -0.06 0.04 0.05 5 6 -0.03 -0.01 0.02 0.01 -0.06 -0.01 -0.01 0.06 0.00 6 1 -0.16 0.10 0.09 0.04 -0.01 -0.03 -0.01 -0.01 0.02 7 1 0.05 0.11 0.02 0.22 0.41 0.10 -0.24 -0.42 -0.09 8 1 0.01 0.03 -0.13 -0.31 0.32 -0.18 0.29 -0.33 0.22 9 6 -0.03 -0.01 0.02 -0.01 0.06 0.01 -0.01 0.06 0.00 10 6 0.07 -0.02 -0.03 0.02 -0.01 -0.01 0.01 0.00 -0.01 11 1 0.01 0.03 -0.13 0.31 -0.32 0.18 0.29 -0.33 0.22 12 1 0.05 0.11 0.02 -0.22 -0.41 -0.10 -0.24 -0.42 -0.09 13 6 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 -0.16 0.10 0.09 -0.04 0.01 0.03 -0.01 -0.01 0.02 15 1 -0.44 -0.20 -0.05 -0.13 -0.06 -0.02 -0.08 -0.04 -0.02 16 1 -0.32 0.20 0.19 -0.09 0.06 0.07 -0.06 0.04 0.05 31 32 33 AG AU AG Frequencies -- 1731.4768 1734.6688 3021.6759 Red. masses -- 4.4409 4.4931 1.0616 Frc consts -- 7.8444 7.9658 5.7110 IR Inten -- 0.0000 18.1807 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.01 -0.06 -0.26 0.01 0.06 0.00 0.00 0.00 2 6 -0.28 0.04 0.08 0.28 -0.04 -0.08 0.00 0.00 0.00 3 1 -0.17 -0.24 -0.13 0.16 0.24 0.13 0.00 0.00 0.00 4 1 -0.15 0.26 0.20 0.15 -0.26 -0.20 0.00 0.01 0.00 5 6 0.03 -0.01 -0.01 -0.04 0.02 0.02 -0.02 0.04 -0.02 6 1 0.13 -0.20 -0.16 -0.14 0.21 0.17 -0.01 -0.01 0.00 7 1 0.06 -0.04 -0.08 -0.04 0.05 0.04 0.44 -0.28 0.34 8 1 -0.08 0.05 0.06 0.09 -0.06 -0.08 -0.22 -0.22 -0.10 9 6 -0.03 0.01 0.01 -0.04 0.02 0.02 0.02 -0.04 0.02 10 6 0.28 -0.04 -0.08 0.28 -0.04 -0.08 0.00 0.00 0.00 11 1 0.08 -0.05 -0.06 0.09 -0.06 -0.08 0.22 0.22 0.10 12 1 -0.06 0.04 0.08 -0.04 0.05 0.04 -0.44 0.28 -0.34 13 6 -0.26 0.01 0.06 -0.26 0.01 0.06 0.00 0.00 0.00 14 1 -0.13 0.20 0.16 -0.14 0.21 0.17 0.01 0.01 0.00 15 1 0.17 0.24 0.13 0.16 0.24 0.13 0.00 0.00 0.00 16 1 0.15 -0.26 -0.20 0.15 -0.26 -0.20 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.2181 3060.0237 3080.0914 Red. masses -- 1.0611 1.0985 1.1027 Frc consts -- 5.7443 6.0604 6.1639 IR Inten -- 53.5506 0.0000 35.9822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 4 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 5 6 -0.01 0.04 -0.02 0.05 0.02 0.03 -0.05 -0.02 -0.03 6 1 0.01 0.01 0.00 0.03 0.04 0.02 -0.07 -0.08 -0.04 7 1 0.42 -0.26 0.32 -0.22 0.15 -0.17 0.26 -0.18 0.20 8 1 -0.26 -0.26 -0.12 -0.41 -0.44 -0.18 0.38 0.41 0.17 9 6 -0.01 0.04 -0.02 -0.05 -0.02 -0.03 -0.05 -0.02 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 -0.26 -0.26 -0.12 0.41 0.44 0.18 0.38 0.41 0.17 12 1 0.42 -0.26 0.32 0.22 -0.15 0.17 0.26 -0.18 0.20 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.00 -0.03 -0.04 -0.02 -0.07 -0.08 -0.04 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 37 38 39 AG AU AU Frequencies -- 3136.2970 3137.3528 3155.4824 Red. masses -- 1.0833 1.0833 1.0664 Frc consts -- 6.2779 6.2821 6.2559 IR Inten -- 0.0000 56.0368 14.6297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 2 6 -0.03 -0.04 -0.02 -0.03 -0.04 -0.02 -0.01 -0.01 0.00 3 1 0.07 -0.12 -0.10 0.07 -0.12 -0.09 -0.16 0.29 0.23 4 1 0.06 0.07 0.04 0.05 0.07 0.03 -0.33 -0.39 -0.20 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.39 0.49 0.26 0.38 0.48 0.25 0.10 0.12 0.06 7 1 0.03 -0.02 0.02 0.04 -0.02 0.03 0.01 -0.01 0.01 8 1 0.03 0.03 0.01 0.07 0.07 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.04 0.02 -0.03 -0.04 -0.02 -0.01 -0.01 0.00 11 1 -0.03 -0.03 -0.01 0.07 0.07 0.03 0.00 0.00 0.00 12 1 -0.03 0.02 -0.02 0.04 -0.02 0.03 0.01 -0.01 0.01 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 14 1 -0.39 -0.49 -0.26 0.38 0.48 0.25 0.10 0.12 0.06 15 1 -0.07 0.12 0.10 0.07 -0.12 -0.09 -0.16 0.29 0.23 16 1 -0.06 -0.07 -0.04 0.05 0.07 0.03 -0.33 -0.39 -0.20 40 41 42 AG AG AU Frequencies -- 3155.7428 3233.8764 3233.9042 Red. masses -- 1.0666 1.1155 1.1155 Frc consts -- 6.2585 6.8733 6.8735 IR Inten -- 0.0000 0.0000 45.5258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 0.00 -0.06 -0.04 0.00 0.06 0.04 2 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.16 -0.29 -0.23 -0.23 0.40 0.31 0.23 -0.40 -0.31 4 1 0.33 0.39 0.20 0.27 0.30 0.15 -0.27 -0.30 -0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.10 -0.12 -0.06 0.04 0.06 0.03 -0.04 -0.06 -0.03 7 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 0.01 0.00 0.00 0.06 0.04 0.00 0.06 0.04 14 1 0.10 0.12 0.06 -0.04 -0.06 -0.03 -0.04 -0.06 -0.03 15 1 -0.16 0.29 0.23 0.23 -0.40 -0.31 0.23 -0.40 -0.31 16 1 -0.33 -0.39 -0.20 -0.27 -0.30 -0.15 -0.27 -0.30 -0.15 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.933181351.976301372.86274 X 0.72429 0.57801 0.37592 Y -0.26669 0.73762 -0.62032 Z -0.63583 0.34904 0.68840 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78077 0.06406 0.06309 Rotational constants (GHZ): 16.26872 1.33489 1.31458 Zero-point vibrational energy 374241.7 (Joules/Mol) 89.44592 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.93 114.39 177.09 318.75 502.22 (Kelvin) 567.41 664.12 900.85 963.17 1134.08 1350.47 1350.81 1352.94 1356.15 1442.50 1488.20 1491.47 1501.71 1539.27 1732.02 1800.18 1856.39 1905.57 1928.82 1934.25 1990.62 2121.15 2124.70 2169.69 2191.35 2491.21 2495.80 4347.51 4361.24 4402.69 4431.56 4512.43 4513.95 4540.03 4540.40 4652.82 4652.86 Zero-point correction= 0.142541 (Hartree/Particle) Thermal correction to Energy= 0.149882 Thermal correction to Enthalpy= 0.150827 Thermal correction to Gibbs Free Energy= 0.110979 Sum of electronic and zero-point Energies= -234.469169 Sum of electronic and thermal Energies= -234.461828 Sum of electronic and thermal Enthalpies= -234.460884 Sum of electronic and thermal Free Energies= -234.500731 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.053 25.447 83.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.275 19.486 17.913 Vibration 1 0.599 1.965 3.999 Vibration 2 0.600 1.963 3.903 Vibration 3 0.610 1.930 3.051 Vibration 4 0.648 1.808 1.946 Vibration 5 0.726 1.577 1.170 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.897673D-51 -51.046882 -117.539790 Total V=0 0.329122D+15 14.517357 33.427450 Vib (Bot) 0.189080D-63 -63.723355 -146.728446 Vib (Bot) 1 0.272201D+01 0.434890 1.001370 Vib (Bot) 2 0.259046D+01 0.413377 0.951836 Vib (Bot) 3 0.165910D+01 0.219873 0.506277 Vib (Bot) 4 0.892278D+00 -0.049500 -0.113978 Vib (Bot) 5 0.528877D+00 -0.276646 -0.637000 Vib (Bot) 6 0.453807D+00 -0.343129 -0.790084 Vib (Bot) 7 0.368000D+00 -0.434152 -0.999672 Vib (V=0) 0.693241D+02 1.840884 4.238793 Vib (V=0) 1 0.326755D+01 0.514222 1.184041 Vib (V=0) 2 0.313827D+01 0.496691 1.143673 Vib (V=0) 3 0.223281D+01 0.348851 0.803259 Vib (V=0) 4 0.152282D+01 0.182648 0.420564 Vib (V=0) 5 0.122781D+01 0.089132 0.205234 Vib (V=0) 6 0.117523D+01 0.070124 0.161467 Vib (V=0) 7 0.112083D+01 0.049538 0.114065 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162433D+06 5.210675 11.998023 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016940 0.000012214 -0.000005964 2 6 -0.000023268 0.000021125 -0.000008632 3 1 -0.000004727 -0.000002486 0.000007894 4 1 0.000000226 -0.000005178 0.000009083 5 6 0.000015177 -0.000029680 0.000006103 6 1 0.000012026 -0.000002667 0.000000785 7 1 0.000006931 0.000002622 -0.000004245 8 1 0.000000755 0.000006861 0.000004101 9 6 -0.000015177 0.000029680 -0.000006103 10 6 0.000023268 -0.000021125 0.000008632 11 1 -0.000000755 -0.000006861 -0.000004101 12 1 -0.000006931 -0.000002622 0.000004245 13 6 -0.000016940 -0.000012214 0.000005964 14 1 -0.000012026 0.000002667 -0.000000785 15 1 0.000004727 0.000002486 -0.000007894 16 1 -0.000000226 0.000005178 -0.000009083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029680 RMS 0.000011497 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 --- 0.00054 0.00069 0.00139 0.00356 0.01122 Eigenvalues --- 0.01248 0.01447 0.02853 0.03000 0.03447 Eigenvalues --- 0.04588 0.04851 0.06033 0.06199 0.06692 Eigenvalues --- 0.07627 0.08239 0.08784 0.08861 0.11715 Eigenvalues --- 0.13038 0.14211 0.15238 0.17128 0.17247 Eigenvalues --- 0.20268 0.21388 0.24097 0.30994 0.43246 Eigenvalues --- 0.51040 0.58319 0.58581 0.69808 0.74501 Eigenvalues --- 0.81571 0.82320 0.84122 0.95195 0.96749 Eigenvalues --- 1.48144 1.48163 Angle between quadratic step and forces= 56.46 degrees. ClnCor: largest displacement from symmetrization is 9.32D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000003 -0.000006 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.45482 0.00002 0.00000 0.00001 0.00000 -4.45482 Y1 1.40212 0.00001 0.00000 0.00008 0.00010 1.40222 Z1 3.24555 -0.00001 0.00000 -0.00010 -0.00013 3.24541 X2 -1.98171 -0.00002 0.00000 0.00000 -0.00001 -1.98171 Y2 1.36406 0.00002 0.00000 0.00005 0.00007 1.36412 Z2 2.76330 -0.00001 0.00000 -0.00008 -0.00009 2.76321 X3 -5.31197 0.00000 0.00000 -0.00010 -0.00010 -5.31208 Y3 2.86945 0.00000 0.00000 -0.00010 -0.00007 2.86938 Z3 4.39903 0.00001 0.00000 0.00006 0.00003 4.39906 X4 -5.72103 0.00000 0.00000 0.00007 0.00006 -5.72097 Y4 -0.04243 -0.00001 0.00000 -0.00006 -0.00002 -0.04246 Z4 2.50997 0.00001 0.00000 0.00003 -0.00001 2.50996 X5 -0.64676 0.00002 0.00000 0.00005 0.00004 -0.64673 Y5 -0.58029 -0.00003 0.00000 -0.00006 -0.00006 -0.58034 Z5 1.17676 0.00001 0.00000 0.00001 0.00000 1.17676 X6 -0.78895 0.00001 0.00000 0.00019 0.00018 -0.78877 Y6 2.85700 0.00000 0.00000 -0.00014 -0.00013 2.85687 Z6 3.54169 0.00000 0.00000 0.00002 0.00002 3.54171 X7 0.80841 0.00001 0.00000 0.00013 0.00011 0.80852 Y7 -1.53572 0.00000 0.00000 0.00000 -0.00001 -1.53572 Z7 2.31173 0.00000 0.00000 -0.00007 -0.00006 2.31167 X8 -1.99236 0.00000 0.00000 0.00001 0.00000 -1.99236 Y8 -2.04324 0.00001 0.00000 0.00000 0.00001 -2.04323 Z8 0.58151 0.00000 0.00000 0.00000 -0.00001 0.58150 X9 0.64676 -0.00002 0.00000 -0.00005 -0.00004 0.64673 Y9 0.58029 0.00003 0.00000 0.00006 0.00006 0.58034 Z9 -1.17676 -0.00001 0.00000 -0.00001 0.00000 -1.17676 X10 1.98171 0.00002 0.00000 0.00000 0.00001 1.98171 Y10 -1.36406 -0.00002 0.00000 -0.00005 -0.00007 -1.36412 Z10 -2.76330 0.00001 0.00000 0.00008 0.00009 -2.76321 X11 1.99236 0.00000 0.00000 -0.00001 0.00000 1.99236 Y11 2.04324 -0.00001 0.00000 0.00000 -0.00001 2.04323 Z11 -0.58151 0.00000 0.00000 0.00000 0.00001 -0.58150 X12 -0.80841 -0.00001 0.00000 -0.00013 -0.00011 -0.80852 Y12 1.53572 0.00000 0.00000 0.00000 0.00001 1.53572 Z12 -2.31173 0.00000 0.00000 0.00007 0.00006 -2.31167 X13 4.45482 -0.00002 0.00000 -0.00001 0.00000 4.45482 Y13 -1.40212 -0.00001 0.00000 -0.00008 -0.00010 -1.40222 Z13 -3.24555 0.00001 0.00000 0.00010 0.00013 -3.24541 X14 0.78895 -0.00001 0.00000 -0.00019 -0.00018 0.78877 Y14 -2.85700 0.00000 0.00000 0.00014 0.00013 -2.85687 Z14 -3.54169 0.00000 0.00000 -0.00002 -0.00002 -3.54171 X15 5.31197 0.00000 0.00000 0.00010 0.00010 5.31208 Y15 -2.86945 0.00000 0.00000 0.00010 0.00007 -2.86938 Z15 -4.39903 -0.00001 0.00000 -0.00006 -0.00003 -4.39906 X16 5.72103 0.00000 0.00000 -0.00007 -0.00006 5.72097 Y16 0.04243 0.00001 0.00000 0.00006 0.00002 0.04246 Z16 -2.50997 -0.00001 0.00000 -0.00003 0.00001 -2.50996 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.076199D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 3 minutes 28.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 14:37:41 2012.