Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7056. 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. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\anti2_6321G_freq Default route: MaxDisk=10GB --------------------------------------- # 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=-5,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99891 -0.20345 0.15024 H 3.03633 -1.28973 0.20904 H 3.92221 0.32585 0.37065 C 1.8794 0.44129 -0.18032 H 1.89052 1.53221 -0.2244 C 0.56016 -0.21132 -0.49066 H 0.2432 0.05597 -1.50923 H 0.67321 -1.3033 -0.47253 C -0.56016 0.21132 0.49066 H -0.67321 1.3033 0.47253 H -0.2432 -0.05597 1.50923 C -1.8794 -0.44129 0.18032 H -1.89052 -1.53221 0.2244 C -2.99891 0.20345 -0.15024 H -3.03633 1.28973 -0.20904 H -3.92221 -0.32585 -0.37065 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 2.998907 -0.203453 0.150242 2 1 0 3.036334 -1.289727 0.209036 3 1 0 3.922210 0.325855 0.370648 4 6 0 1.879397 0.441289 -0.180319 5 1 0 1.890519 1.532208 -0.224403 6 6 0 0.560163 -0.211316 -0.490662 7 1 0 0.243195 0.055966 -1.509229 8 1 0 0.673214 -1.303298 -0.472532 9 6 0 -0.560163 0.211316 0.490662 10 1 0 -0.673214 1.303298 0.472532 11 1 0 -0.243195 -0.055966 1.509229 12 6 0 -1.879397 -0.441289 0.180319 13 1 0 -1.890519 -1.532208 0.224403 14 6 0 -2.998907 0.203453 -0.150242 15 1 0 -3.036334 1.289727 -0.209036 16 1 0 -3.922210 -0.325855 -0.370648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118957 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521566 2.789976 3.511946 1.504189 2.209212 7 H 3.227242 3.544707 4.140281 2.142809 2.558075 8 H 2.646952 2.459483 3.731094 2.140992 3.095722 9 C 3.599292 3.907331 4.485443 2.540582 2.874355 10 H 3.982291 4.533647 4.699329 2.772200 2.666616 11 H 3.518498 3.737376 4.335061 2.758121 3.174982 12 C 4.884191 4.988495 5.855201 3.877826 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887568 14 C 6.019107 6.227584 6.941770 4.884191 5.067305 15 H 6.227584 6.611026 7.048859 4.988495 4.932840 16 H 6.941770 7.048859 7.906274 5.855201 6.104228 6 7 8 9 10 6 C 0.000000 7 H 1.099721 0.000000 8 H 1.097967 1.762741 0.000000 9 C 1.548143 2.160806 2.177847 0.000000 10 H 2.177847 2.514561 3.082264 1.097967 0.000000 11 H 2.160806 3.059443 2.514561 1.099721 1.762741 12 C 2.540582 2.758121 2.772200 1.504189 2.140992 13 H 2.874355 3.174982 2.666616 2.209212 3.095722 14 C 3.599292 3.518498 3.982291 2.521566 2.646952 15 H 3.907331 3.737376 4.533647 2.789976 2.459483 16 H 4.485443 4.335061 4.699329 3.511946 3.731094 11 12 13 14 15 11 H 0.000000 12 C 2.142809 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227242 1.333517 2.093181 0.000000 15 H 3.544707 2.118140 3.076374 1.088507 0.000000 16 H 4.140281 2.118957 2.436626 1.086846 1.849594 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 2.998907 -0.203453 0.150242 2 1 0 3.036334 -1.289727 0.209036 3 1 0 3.922210 0.325855 0.370648 4 6 0 1.879397 0.441289 -0.180319 5 1 0 1.890519 1.532208 -0.224403 6 6 0 0.560163 -0.211316 -0.490662 7 1 0 0.243195 0.055966 -1.509229 8 1 0 0.673214 -1.303298 -0.472532 9 6 0 -0.560163 0.211316 0.490662 10 1 0 -0.673214 1.303298 0.472532 11 1 0 -0.243195 -0.055966 1.509229 12 6 0 -1.879397 -0.441289 0.180319 13 1 0 -1.890519 -1.532208 0.224403 14 6 0 -2.998907 0.203453 -0.150242 15 1 0 -3.036334 1.289727 -0.209036 16 1 0 -3.922210 -0.325855 -0.370648 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706415 1.3349200 1.3145441 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886342317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611710205 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=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 symmetry-blocked form, NReq=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.72D+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= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.75D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.42D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.45D-11 8.86D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-13 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74649 0.76293 0.79364 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47346 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98939 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12835 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007028 0.368721 0.365378 0.684997 -0.047488 -0.032351 2 H 0.368721 0.574894 -0.043775 -0.035272 0.006120 -0.012410 3 H 0.365378 -0.043775 0.568441 -0.024702 -0.008201 0.004904 4 C 0.684997 -0.035272 -0.024702 4.770403 0.367102 0.388354 5 H -0.047488 0.006120 -0.008201 0.367102 0.610136 -0.056890 6 C -0.032351 -0.012410 0.004904 0.388354 -0.056890 5.054552 7 H 0.000825 0.000154 -0.000207 -0.032387 -0.001959 0.363101 8 H -0.006776 0.007090 0.000054 -0.037938 0.005400 0.367800 9 C -0.001603 0.000191 -0.000103 -0.041045 -0.002103 0.351921 10 H 0.000082 0.000020 0.000005 -0.002063 0.004039 -0.038450 11 H 0.001655 0.000066 -0.000051 0.000500 -0.000168 -0.043997 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000825 -0.006776 -0.001603 0.000082 0.001655 -0.000045 2 H 0.000154 0.007090 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032387 -0.037938 -0.041045 -0.002063 0.000500 0.003961 5 H -0.001959 0.005400 -0.002103 0.004039 -0.000168 0.000030 6 C 0.363101 0.367800 0.351921 -0.038450 -0.043997 -0.041045 7 H 0.596275 -0.035492 -0.043997 -0.004590 0.006300 0.000500 8 H -0.035492 0.597700 -0.038450 0.005352 -0.004590 -0.002063 9 C -0.043997 -0.038450 5.054552 0.367800 0.363101 0.388354 10 H -0.004590 0.005352 0.367800 0.597700 -0.035492 -0.037938 11 H 0.006300 -0.004590 0.363101 -0.035492 0.596275 -0.032387 12 C 0.000500 -0.002063 0.388354 -0.037938 -0.032387 4.770403 13 H -0.000168 0.004039 -0.056890 0.005400 -0.001959 0.367102 14 C 0.001655 0.000082 -0.032351 -0.006776 0.000825 0.684997 15 H 0.000066 0.000020 -0.012410 0.007090 0.000154 -0.035272 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 0.000191 -0.000103 7 H -0.000168 0.001655 0.000066 -0.000051 8 H 0.004039 0.000082 0.000020 0.000005 9 C -0.056890 -0.032351 -0.012410 0.004904 10 H 0.005400 -0.006776 0.007090 0.000054 11 H -0.001959 0.000825 0.000154 -0.000207 12 C 0.367102 0.684997 -0.035272 -0.024702 13 H 0.610136 -0.047488 0.006120 -0.008201 14 C -0.047488 5.007028 0.368721 0.365378 15 H 0.006120 0.368721 0.574894 -0.043775 16 H -0.008201 0.365378 -0.043775 0.568441 Mulliken charges: 1 1 C -0.340422 2 H 0.134208 3 H 0.138253 4 C -0.041889 5 H 0.123977 6 C -0.301871 7 H 0.149976 8 H 0.137768 9 C -0.301871 10 H 0.137768 11 H 0.149976 12 C -0.041889 13 H 0.123977 14 C -0.340422 15 H 0.134208 16 H 0.138253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067961 4 C 0.082088 6 C -0.014127 9 C -0.014127 12 C 0.082088 14 C -0.067961 APT charges: 1 1 C -0.106851 2 H 0.017944 3 H 0.013844 4 C 0.069934 5 H -0.013617 6 C 0.103699 7 H -0.043781 8 H -0.041172 9 C 0.103699 10 H -0.041172 11 H -0.043781 12 C 0.069934 13 H -0.013617 14 C -0.106851 15 H 0.017944 16 H 0.013844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075062 4 C 0.056317 6 C 0.018746 9 C 0.018746 12 C 0.056317 14 C -0.075062 Electronic spatial extent (au): = 926.1817 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= -38.3825 YY= -35.8006 ZZ= -40.5350 XY= 0.1562 XZ= 1.1444 YZ= -0.4350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1432 YY= 2.4388 ZZ= -2.2956 XY= 0.1562 XZ= 1.1444 YZ= -0.4350 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= -1038.3917 YYYY= -100.4436 ZZZZ= -83.7992 XXXY= 8.2695 XXXZ= 27.3374 YYYX= -1.1977 YYYZ= -0.9384 ZZZX= -0.3370 ZZZY= -0.9057 XXYY= -187.0855 XXZZ= -215.8792 YYZZ= -33.4120 XXYZ= -0.1765 YYXZ= 0.4423 ZZXY= 0.0987 N-N= 2.114886342317D+02 E-N=-9.649439009317D+02 KE= 2.322230811804D+02 Symmetry AG KE= 1.176805755635D+02 Symmetry AU KE= 1.145425056169D+02 Exact polarizability: 93.183 -7.750 58.622 10.104 -2.590 38.076 Approx polarizability: 117.298 -18.348 87.050 17.267 -6.631 54.746 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 --- -9.4864 -0.0008 -0.0007 0.0003 3.8428 13.4542 Low frequencies --- 74.2573 80.9695 121.4099 Diagonal vibrational polarizability: 1.5829332 0.9488112 3.7878465 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 -- 74.2573 80.9695 121.4039 Red. masses -- 2.7375 2.6600 2.4736 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0198 0.1170 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.22 0.04 0.18 -0.02 0.13 0.01 -0.10 2 1 -0.11 0.03 0.44 0.18 0.19 0.11 0.23 0.01 -0.27 3 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 0.11 0.06 -0.13 4 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.03 0.13 5 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 -0.06 -0.02 0.29 6 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 0.06 -0.08 0.11 7 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 0.19 -0.25 0.02 8 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 0.06 -0.08 0.29 9 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 -0.06 0.08 -0.11 10 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 -0.06 0.08 -0.29 11 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 -0.19 0.25 -0.02 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.03 -0.13 13 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 0.06 0.02 -0.29 14 6 -0.06 0.02 0.22 0.04 0.18 -0.02 -0.13 -0.01 0.10 15 1 -0.11 0.03 0.44 0.18 0.19 0.11 -0.23 -0.01 0.27 16 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 -0.11 -0.06 0.13 4 5 6 AU AG AG Frequencies -- 220.7261 348.7923 394.5446 Red. masses -- 1.7637 2.4930 1.9813 Frc consts -- 0.0506 0.1787 0.1817 IR Inten -- 0.1578 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 2 1 0.17 0.03 -0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 3 1 -0.08 0.12 0.26 0.21 0.00 -0.18 0.08 -0.30 -0.12 4 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 0.02 0.15 0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 6 6 0.02 -0.04 -0.13 0.07 0.09 0.00 0.06 0.04 0.07 7 1 0.10 0.04 -0.13 0.11 0.22 0.02 0.09 -0.17 0.01 8 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 0.23 0.06 0.23 9 6 0.02 -0.04 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.07 10 1 0.03 -0.04 -0.20 -0.06 -0.08 0.16 -0.23 -0.06 -0.23 11 1 0.10 0.04 -0.13 -0.11 -0.22 -0.02 -0.09 0.17 -0.01 12 6 -0.04 -0.01 0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.01 13 1 -0.17 0.00 0.41 -0.30 0.00 0.29 -0.12 -0.14 0.10 14 6 0.01 0.05 0.03 -0.16 0.00 -0.02 0.08 0.05 0.03 15 1 0.17 0.03 -0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 16 1 -0.08 0.12 0.26 -0.21 0.00 0.18 -0.08 0.30 0.12 7 8 9 AU AG AU Frequencies -- 462.1844 625.7583 669.5834 Red. masses -- 1.9605 1.5562 1.4850 Frc consts -- 0.2467 0.3590 0.3923 IR Inten -- 2.8951 0.0000 20.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 2 1 0.33 0.04 0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 3 1 0.00 0.26 -0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 4 6 0.00 -0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 5 1 0.04 -0.13 -0.09 0.03 0.05 0.23 -0.01 0.00 0.21 6 6 -0.10 0.06 -0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 7 1 -0.06 0.28 0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 8 1 -0.30 0.04 -0.19 0.11 0.00 0.11 -0.06 0.03 0.19 9 6 -0.10 0.06 -0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 10 1 -0.30 0.04 -0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 11 1 -0.06 0.28 0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 12 6 0.00 -0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 13 1 0.04 -0.13 -0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 14 6 0.10 0.03 0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 15 1 0.33 0.04 0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 16 1 0.00 0.26 -0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 10 11 12 AU AU AG Frequencies -- 788.4275 938.1769 938.4395 Red. masses -- 1.2169 1.9922 1.3478 Frc consts -- 0.4457 1.0331 0.6994 IR Inten -- 4.0106 12.7615 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 2 1 0.10 -0.01 0.05 0.32 -0.02 -0.17 0.03 -0.01 -0.46 3 1 0.00 0.06 -0.10 -0.24 0.32 -0.30 0.20 -0.11 -0.46 4 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 5 1 0.09 -0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 6 6 -0.04 0.05 -0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 7 1 0.16 -0.40 -0.24 0.15 0.07 0.04 -0.02 0.00 -0.01 8 1 -0.04 0.05 0.46 0.17 0.07 0.04 -0.05 -0.03 -0.04 9 6 -0.04 0.05 -0.06 0.13 0.06 0.04 0.01 0.03 0.02 10 1 -0.04 0.05 0.46 0.17 0.07 0.04 0.05 0.03 0.04 11 1 0.16 -0.40 -0.24 0.15 0.07 0.04 0.02 0.00 0.01 12 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 13 1 0.09 -0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 14 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 15 1 0.10 -0.01 0.05 0.32 -0.02 -0.17 -0.03 0.01 0.46 16 1 0.00 0.06 -0.10 -0.24 0.32 -0.30 -0.20 0.11 0.46 13 14 15 AU AG AG Frequencies -- 939.9625 941.4104 1002.2081 Red. masses -- 1.4282 1.4206 1.8534 Frc consts -- 0.7435 0.7418 1.0968 IR Inten -- 60.8942 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 2 1 -0.02 0.02 0.47 -0.38 0.03 0.06 -0.02 0.00 0.24 3 1 -0.23 0.14 0.42 0.21 -0.31 0.18 0.14 -0.08 -0.15 4 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.05 0.06 5 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 0.14 0.05 0.20 6 6 0.05 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 7 1 0.07 0.02 0.01 0.04 0.11 0.00 -0.38 -0.31 -0.09 8 1 0.06 0.03 0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 9 6 0.05 0.02 0.01 0.00 0.10 0.04 0.15 -0.02 0.08 10 1 0.06 0.03 0.02 0.19 0.12 0.18 0.03 -0.04 -0.22 11 1 0.07 0.02 0.01 -0.04 -0.11 0.00 0.38 0.31 0.09 12 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.05 -0.06 13 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 -0.14 -0.05 -0.20 14 6 -0.01 -0.02 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.02 0.02 0.47 0.38 -0.03 -0.06 0.02 0.00 -0.24 16 1 -0.23 0.14 0.42 -0.21 0.31 -0.18 -0.14 0.08 0.15 16 17 18 AG AU AG Frequencies -- 1033.7317 1035.8490 1042.5647 Red. masses -- 2.5108 1.0877 1.3162 Frc consts -- 1.5808 0.6876 0.8429 IR Inten -- 0.0000 19.7161 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 2 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 3 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 4 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 5 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 6 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 0.01 0.07 7 1 -0.15 0.17 0.23 0.11 0.05 -0.01 0.03 0.09 0.08 8 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 9 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 11 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 12 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 13 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 15 1 0.02 0.00 0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 16 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 19 20 21 AU AG AU Frequencies -- 1068.1043 1203.2451 1250.7058 Red. masses -- 1.3463 2.0965 1.4150 Frc consts -- 0.9050 1.7883 1.3042 IR Inten -- 9.5866 0.0000 0.5956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 2 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 3 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 4 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 5 1 0.40 0.07 -0.09 0.29 0.13 0.07 0.07 0.08 0.06 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 7 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 8 1 0.27 0.00 -0.13 -0.24 -0.17 -0.26 -0.42 -0.11 -0.03 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 10 1 0.27 0.00 -0.13 0.24 0.17 0.26 -0.42 -0.11 -0.03 11 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 13 1 0.40 0.07 -0.09 -0.29 -0.13 -0.07 0.07 0.08 0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 15 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 16 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.1972 1323.3290 1338.6876 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1434 1.3308 IR Inten -- 6.4357 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.02 0.03 -0.01 -0.01 0.07 -0.01 2 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 3 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 0.03 -0.02 0.01 4 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 0.07 0.26 -0.01 0.10 0.53 -0.07 0.13 6 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 0.01 -0.04 0.02 7 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 -0.18 0.04 0.11 8 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 0.23 -0.02 -0.14 9 6 -0.08 0.01 0.04 0.03 -0.02 0.03 -0.01 0.04 -0.02 10 1 0.45 0.05 -0.14 0.35 0.01 -0.15 -0.23 0.02 0.14 11 1 0.44 0.03 -0.11 -0.45 0.03 0.20 0.18 -0.04 -0.11 12 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 0.02 0.06 0.00 13 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 -0.53 0.07 -0.13 14 6 0.01 0.03 0.00 0.02 -0.03 0.01 0.01 -0.07 0.01 15 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 0.25 -0.06 0.07 16 1 0.06 -0.08 0.07 0.04 -0.06 0.01 -0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1342.6246 1384.5171 1473.7626 Red. masses -- 1.2415 1.4046 1.1814 Frc consts -- 1.3186 1.5863 1.5118 IR Inten -- 1.3939 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 2 1 0.30 -0.07 0.08 0.14 -0.01 0.01 0.39 0.03 0.11 3 1 0.03 -0.06 0.02 0.07 -0.11 0.05 0.22 -0.40 0.08 4 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 5 1 -0.55 0.06 -0.15 0.00 0.02 -0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 7 1 0.07 0.00 -0.03 0.41 0.00 -0.14 0.01 0.17 0.05 8 1 0.21 0.05 -0.03 0.45 0.02 -0.22 -0.09 -0.01 0.19 9 6 -0.03 0.02 0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 10 1 0.21 0.05 -0.03 -0.45 -0.02 0.22 0.09 0.01 -0.19 11 1 0.07 0.00 -0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.05 12 6 -0.01 0.06 -0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 13 1 -0.55 0.06 -0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 14 6 0.03 -0.07 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 15 1 0.30 -0.07 0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.11 16 1 0.03 -0.06 0.02 -0.07 0.11 -0.05 -0.22 0.40 -0.08 28 29 30 AU AG AU Frequencies -- 1476.1896 1509.2616 1523.7087 Red. masses -- 1.1824 1.1105 1.1070 Frc consts -- 1.5181 1.4903 1.5143 IR Inten -- 1.5099 0.0000 5.6258 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 2 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 3 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 4 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 7 1 -0.01 -0.11 -0.04 0.02 0.47 0.10 0.00 0.48 0.10 8 1 0.08 0.02 -0.11 0.20 0.00 0.44 0.16 0.00 0.46 9 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 10 1 0.08 0.02 -0.11 -0.20 0.00 -0.44 0.16 0.00 0.46 11 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.10 0.00 0.48 0.10 12 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 16 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.0850 1734.3256 3021.7805 Red. masses -- 4.4525 4.5022 1.0619 Frc consts -- 7.8612 7.9787 5.7127 IR Inten -- 0.0000 18.1423 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 2 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 3 1 0.02 0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 4 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 5 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 6 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 7 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 8 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 9 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 10 1 0.11 0.02 0.02 0.13 0.02 0.01 0.04 -0.32 0.02 11 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 12 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 13 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 14 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 15 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.3973 3060.2636 3080.2157 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7460 6.0603 6.1634 IR Inten -- 53.6040 0.0000 35.7777 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 6 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 0.17 -0.16 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.34 8 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 9 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 11 1 0.17 -0.16 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.8508 3136.9405 3155.4757 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2551 IR Inten -- 0.0000 56.1479 14.7097 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 0.04 -0.03 0.01 2 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 3 1 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 5 1 0.01 0.67 -0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 8 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 11 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 -0.01 -0.67 0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 16 1 0.14 0.09 0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 40 41 42 AG AG AU Frequencies -- 3155.7332 3233.8744 3233.9018 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 2 1 0.01 -0.55 0.03 -0.02 0.42 -0.02 0.02 -0.43 0.02 3 1 0.34 0.21 0.08 0.47 0.27 0.11 -0.47 -0.27 -0.11 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -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 0.00 -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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 -0.01 0.55 -0.03 0.02 -0.42 0.02 0.02 -0.43 0.02 16 1 -0.34 -0.21 -0.08 -0.47 -0.27 -0.11 -0.47 -0.27 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 110.920101351.947121372.90273 X 0.99998 -0.00352 0.00546 Y 0.00346 0.99992 0.01197 Z -0.00550 -0.01195 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27064 1.33492 1.31454 Zero-point vibrational energy 374151.0 (Joules/Mol) 89.42424 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.84 116.50 174.67 317.58 501.83 (Kelvin) 567.66 664.98 900.33 963.38 1134.37 1349.83 1350.20 1352.39 1354.48 1441.95 1487.31 1490.35 1500.02 1536.76 1731.20 1799.48 1854.86 1903.97 1926.07 1931.73 1992.01 2120.41 2123.90 2171.49 2192.27 2490.64 2495.30 4347.66 4361.50 4403.03 4431.74 4511.78 4513.35 4540.02 4540.39 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110932 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.903 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.950 Vibration 1 0.599 1.966 4.037 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.953 Vibration 5 0.726 1.578 1.172 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.943683D-51 -51.025174 -117.489805 Total V=0 0.333559D+15 14.523172 33.440840 Vib (Bot) 0.198782D-63 -63.701622 -146.678406 Vib (Bot) 1 0.277576D+01 0.443381 1.020923 Vib (Bot) 2 0.254309D+01 0.405361 0.933378 Vib (Bot) 3 0.168274D+01 0.226016 0.520421 Vib (Bot) 4 0.895877D+00 -0.047752 -0.109952 Vib (Bot) 5 0.529381D+00 -0.276232 -0.636047 Vib (Bot) 6 0.453549D+00 -0.343376 -0.790652 Vib (Bot) 7 0.367344D+00 -0.434928 -1.001458 Vib (V=0) 0.702625D+02 1.846723 4.252238 Vib (V=0) 1 0.332043D+01 0.521194 1.200094 Vib (V=0) 2 0.309177D+01 0.490208 1.128745 Vib (V=0) 3 0.225545D+01 0.353233 0.813349 Vib (V=0) 4 0.152596D+01 0.183543 0.422624 Vib (V=0) 5 0.122818D+01 0.089262 0.205532 Vib (V=0) 6 0.117506D+01 0.070060 0.161320 Vib (V=0) 7 0.112044D+01 0.049387 0.113718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162424D+06 5.210651 11.997968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011568 0.000011138 0.000009851 2 1 0.000002450 -0.000006920 -0.000009838 3 1 0.000008912 -0.000006430 -0.000008463 4 6 0.000030907 -0.000006209 0.000021524 5 1 -0.000008052 0.000001035 -0.000013056 6 6 -0.000040077 -0.000014065 -0.000024394 7 1 -0.000009180 -0.000013839 0.000012773 8 1 0.000010246 0.000007630 0.000005705 9 6 0.000040077 0.000014065 0.000024394 10 1 -0.000010246 -0.000007630 -0.000005705 11 1 0.000009180 0.000013839 -0.000012773 12 6 -0.000030907 0.000006209 -0.000021524 13 1 0.000008052 -0.000001035 0.000013056 14 6 0.000011568 -0.000011138 -0.000009851 15 1 -0.000002450 0.000006920 0.000009838 16 1 -0.000008912 0.000006430 0.000008463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040077 RMS 0.000015035 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 0.00068 0.00135 0.00353 0.01123 Eigenvalues --- 0.01252 0.01451 0.02853 0.02993 0.03447 Eigenvalues --- 0.04583 0.04837 0.06022 0.06189 0.06674 Eigenvalues --- 0.07622 0.08230 0.08784 0.08858 0.11709 Eigenvalues --- 0.13026 0.14217 0.15231 0.17128 0.17254 Eigenvalues --- 0.20255 0.21387 0.24099 0.30966 0.43238 Eigenvalues --- 0.50988 0.58338 0.58598 0.69759 0.74508 Eigenvalues --- 0.81632 0.82364 0.84125 0.95202 0.96787 Eigenvalues --- 1.48138 1.48160 Angle between quadratic step and forces= 81.46 degrees. ClnCor: largest displacement from symmetrization is 2.99D-11 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 -0.000002 -0.000014 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66711 -0.00001 0.00000 0.00039 0.00038 5.66750 Y1 -0.38447 0.00001 0.00000 -0.00001 -0.00003 -0.38450 Z1 0.28392 0.00001 0.00000 -0.00024 -0.00016 0.28375 X2 5.73784 0.00000 0.00000 0.00070 0.00069 5.73853 Y2 -2.43723 -0.00001 0.00000 -0.00008 -0.00011 -2.43734 Z2 0.39502 -0.00001 0.00000 -0.00148 -0.00140 0.39362 X3 7.41190 0.00001 0.00000 0.00049 0.00049 7.41239 Y3 0.61578 -0.00001 0.00000 -0.00011 -0.00014 0.61563 Z3 0.70042 -0.00001 0.00000 -0.00039 -0.00028 0.70014 X4 3.55155 0.00003 0.00000 0.00010 0.00011 3.55166 Y4 0.83392 -0.00001 0.00000 -0.00007 -0.00008 0.83383 Z4 -0.34075 0.00002 0.00000 0.00067 0.00072 -0.34004 X5 3.57256 -0.00001 0.00000 -0.00039 -0.00037 3.57219 Y5 2.89545 0.00000 0.00000 -0.00003 -0.00004 2.89541 Z5 -0.42406 -0.00001 0.00000 0.00127 0.00132 -0.42274 X6 1.05856 -0.00004 0.00000 0.00018 0.00019 1.05875 Y6 -0.39933 -0.00001 0.00000 -0.00036 -0.00036 -0.39969 Z6 -0.92722 -0.00002 0.00000 0.00043 0.00044 -0.92677 X7 0.45957 -0.00001 0.00000 0.00054 0.00058 0.46016 Y7 0.10576 -0.00001 0.00000 -0.00131 -0.00131 0.10445 Z7 -2.85203 0.00001 0.00000 0.00011 0.00011 -2.85192 X8 1.27219 0.00001 0.00000 0.00047 0.00047 1.27266 Y8 -2.46288 0.00001 0.00000 -0.00029 -0.00029 -2.46317 Z8 -0.89296 0.00001 0.00000 0.00142 0.00143 -0.89152 X9 -1.05856 0.00004 0.00000 -0.00018 -0.00019 -1.05875 Y9 0.39933 0.00001 0.00000 0.00036 0.00036 0.39969 Z9 0.92722 0.00002 0.00000 -0.00043 -0.00044 0.92677 X10 -1.27219 -0.00001 0.00000 -0.00047 -0.00047 -1.27266 Y10 2.46288 -0.00001 0.00000 0.00029 0.00029 2.46317 Z10 0.89296 -0.00001 0.00000 -0.00142 -0.00143 0.89152 X11 -0.45957 0.00001 0.00000 -0.00054 -0.00058 -0.46016 Y11 -0.10576 0.00001 0.00000 0.00131 0.00131 -0.10445 Z11 2.85203 -0.00001 0.00000 -0.00011 -0.00011 2.85192 X12 -3.55155 -0.00003 0.00000 -0.00010 -0.00011 -3.55166 Y12 -0.83392 0.00001 0.00000 0.00007 0.00008 -0.83383 Z12 0.34075 -0.00002 0.00000 -0.00067 -0.00072 0.34004 X13 -3.57256 0.00001 0.00000 0.00039 0.00037 -3.57219 Y13 -2.89545 0.00000 0.00000 0.00003 0.00004 -2.89541 Z13 0.42406 0.00001 0.00000 -0.00127 -0.00132 0.42274 X14 -5.66711 0.00001 0.00000 -0.00039 -0.00038 -5.66750 Y14 0.38447 -0.00001 0.00000 0.00001 0.00003 0.38450 Z14 -0.28392 -0.00001 0.00000 0.00024 0.00016 -0.28375 X15 -5.73784 0.00000 0.00000 -0.00070 -0.00069 -5.73853 Y15 2.43723 0.00001 0.00000 0.00008 0.00011 2.43734 Z15 -0.39502 0.00001 0.00000 0.00148 0.00140 -0.39362 X16 -7.41190 -0.00001 0.00000 -0.00049 -0.00049 -7.41239 Y16 -0.61578 0.00001 0.00000 0.00011 0.00014 -0.61563 Z16 -0.70042 0.00001 0.00000 0.00039 0.00028 -0.70014 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-3.264337D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C6H10|MKN112|13-Oc t-2015|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,2.99890739,-0.20345313,0.15024239|H,3.03633404,-1.28972687,0.2 0903557|H,3.9222101,0.32585462,0.37064835|C,1.8793967,0.441289,-0.1803 1895|H,1.8905189,1.53220845,-0.22440272|C,0.56016342,-0.21131642,-0.49 066213|H,0.24319524,0.05596614,-1.50922902|H,0.67321386,-1.30329755,-0 .47253163|C,-0.56016342,0.21131642,0.49066213|H,-0.67321386,1.30329755 ,0.47253163|H,-0.24319524,-0.05596614,1.50922902|C,-1.8793967,-0.44128 9,0.18031895|H,-1.8905189,-1.53220845,0.22440272|C,-2.99890739,0.20345 313,-0.15024239|H,-3.03633404,1.28972687,-0.20903557|H,-3.9222101,-0.3 2585462,-0.37064835||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.61171 02|RMSD=2.455e-009|RMSF=1.503e-005|ZeroPoint=0.1425066|Thermal=0.14985 31|Dipole=0.,0.,0.|DipoleDeriv=-0.1430478,0.0606062,0.0645814,0.021621 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 16:57:47 2015.