Entering Link 1 = C:\G09W\l1.exe PID= 4656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Anti 2\KM_A2_FRE.chk --------------------------------------- # 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; ------------ anti 2 refre ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.5603 -0.21214 -0.4901 H 0.67351 -1.30407 -0.47003 H 0.24359 0.05324 -1.50924 C -0.5603 0.21215 0.4901 H -0.2436 -0.05323 1.50924 H -0.67351 1.30407 0.47003 C 1.87946 0.44105 -0.18057 H 1.89033 1.53193 -0.22553 C -1.87946 -0.44105 0.18057 H -1.89033 -1.53193 0.22554 C 2.99918 -0.20317 0.15032 H 3.03687 -1.28939 0.20996 H 3.9224 0.32655 0.3701 C -2.99918 0.20317 -0.15033 H -3.9224 -0.32655 -0.3701 H -3.03687 1.28939 -0.20996 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 0.560298 -0.212143 -0.490102 2 1 0 0.673512 -1.304072 -0.470032 3 1 0 0.243594 0.053236 -1.509235 4 6 0 -0.560299 0.212145 0.490104 5 1 0 -0.243595 -0.053234 1.509238 6 1 0 -0.673513 1.304074 0.470034 7 6 0 1.879458 0.441047 -0.180569 8 1 0 1.890329 1.531934 -0.225533 9 6 0 -1.879458 -0.441046 0.180568 10 1 0 -1.890326 -1.531934 0.225536 11 6 0 2.999177 -0.203170 0.150324 12 1 0 3.036872 -1.289389 0.209956 13 1 0 3.922397 0.326545 0.370101 14 6 0 -2.999177 0.203168 -0.150326 15 1 0 -3.922396 -0.326548 -0.370102 16 1 0 -3.036874 1.289387 -0.209958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097966 0.000000 3 H 1.099709 1.762685 0.000000 4 C 1.548083 2.177858 2.160753 0.000000 5 H 2.160754 2.514596 3.059390 1.099710 0.000000 6 H 2.177858 3.082309 2.514595 1.097966 1.762685 7 C 1.504211 2.140919 2.142849 2.540593 2.758100 8 H 2.209250 3.095699 2.558549 2.873944 3.174243 9 C 2.540591 2.772319 2.758097 1.504211 2.142851 10 H 2.873942 2.666271 3.174241 2.209249 2.558548 11 C 2.521578 2.646799 3.226936 3.599695 3.519190 12 H 2.789975 2.459282 3.544102 3.908034 3.738673 13 H 3.511957 3.730950 4.140072 4.485761 4.335592 14 C 3.599693 3.982792 3.519187 2.521578 3.226938 15 H 4.485759 4.699778 4.335589 3.511957 4.140072 16 H 3.908033 4.534383 3.738671 2.789975 3.544104 6 7 8 9 10 6 H 0.000000 7 C 2.772320 0.000000 8 H 2.666274 1.091867 0.000000 9 C 2.140920 3.877881 4.274209 0.000000 10 H 3.095699 4.274207 4.887136 1.091869 0.000000 11 C 3.982794 1.333520 2.093179 4.884524 5.067397 12 H 4.534385 2.118142 3.076374 4.989073 4.933189 13 H 4.699781 2.118950 2.436605 5.855479 6.104309 14 C 2.646801 4.884525 5.067400 1.333519 2.093180 15 H 3.730951 5.855479 6.104312 2.118949 2.436606 16 H 2.459284 4.989075 4.933194 2.118141 3.076374 11 12 13 14 15 11 C 0.000000 12 H 1.088508 0.000000 13 H 1.086846 1.849606 0.000000 14 C 6.019614 6.228276 6.942208 0.000000 15 H 6.942207 7.049464 7.906656 1.086846 0.000000 16 H 6.228278 6.611868 7.049467 1.088508 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560298 0.212143 -0.490102 2 1 0 -0.673512 1.304072 -0.470032 3 1 0 -0.243594 -0.053236 -1.509235 4 6 0 0.560299 -0.212145 0.490104 5 1 0 0.243595 0.053234 1.509238 6 1 0 0.673513 -1.304074 0.470034 7 6 0 -1.879458 -0.441047 -0.180569 8 1 0 -1.890329 -1.531934 -0.225533 9 6 0 1.879458 0.441046 0.180568 10 1 0 1.890326 1.531934 0.225536 11 6 0 -2.999177 0.203170 0.150324 12 1 0 -3.036872 1.289389 0.209956 13 1 0 -3.922397 -0.326545 0.370101 14 6 0 2.999177 -0.203168 -0.150326 15 1 0 3.922396 0.326548 -0.370102 16 1 0 3.036874 -1.289387 -0.209958 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772793 1.3347676 1.3143437 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.4858555828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2419D-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=19463155. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-14 1.37D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054532 0.367802 0.363104 0.351928 -0.044004 -0.038447 2 H 0.367802 0.597702 -0.035495 -0.038447 -0.004591 0.005350 3 H 0.363104 -0.035495 0.596271 -0.044004 0.006301 -0.004591 4 C 0.351928 -0.038447 -0.044004 5.054533 0.363104 0.367802 5 H -0.044004 -0.004591 0.006301 0.363104 0.596271 -0.035495 6 H -0.038447 0.005350 -0.004591 0.367802 -0.035495 0.597702 7 C 0.388361 -0.037947 -0.032391 -0.041030 0.000502 -0.002065 8 H -0.056899 0.005400 -0.001951 -0.002107 -0.000168 0.004042 9 C -0.041030 -0.002065 0.000502 0.388361 -0.032391 -0.037947 10 H -0.002107 0.004042 -0.000168 -0.056899 -0.001951 0.005400 11 C -0.032343 -0.006775 0.000816 -0.001595 0.001651 0.000082 12 H -0.012412 0.007093 0.000154 0.000191 0.000066 0.000020 13 H 0.004903 0.000054 -0.000207 -0.000103 -0.000051 0.000005 14 C -0.001595 0.000082 0.001651 -0.032343 0.000816 -0.006775 15 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 16 H 0.000191 0.000020 0.000066 -0.012413 0.000154 0.007093 7 8 9 10 11 12 1 C 0.388361 -0.056899 -0.041030 -0.002107 -0.032343 -0.012412 2 H -0.037947 0.005400 -0.002065 0.004042 -0.006775 0.007093 3 H -0.032391 -0.001951 0.000502 -0.000168 0.000816 0.000154 4 C -0.041030 -0.002107 0.388361 -0.056899 -0.001595 0.000191 5 H 0.000502 -0.000168 -0.032391 -0.001951 0.001651 0.000066 6 H -0.002065 0.004042 -0.037947 0.005400 0.000082 0.000020 7 C 4.770393 0.367101 0.003959 0.000030 0.684986 -0.035268 8 H 0.367101 0.610143 0.000030 0.000006 -0.047489 0.006120 9 C 0.003959 0.000030 4.770391 0.367101 -0.000045 -0.000008 10 H 0.000030 0.000006 0.367101 0.610143 0.000000 0.000000 11 C 0.684986 -0.047489 -0.000045 0.000000 5.007051 0.368717 12 H -0.035268 0.006120 -0.000008 0.000000 0.368717 0.574892 13 H -0.024702 -0.008201 0.000002 0.000000 0.365379 -0.043773 14 C -0.000045 0.000000 0.684987 -0.047489 -0.000001 0.000000 15 H 0.000002 0.000000 -0.024702 -0.008201 0.000000 0.000000 16 H -0.000008 0.000000 -0.035268 0.006120 0.000000 0.000000 13 14 15 16 1 C 0.004903 -0.001595 -0.000103 0.000191 2 H 0.000054 0.000082 0.000005 0.000020 3 H -0.000207 0.001651 -0.000051 0.000066 4 C -0.000103 -0.032343 0.004904 -0.012413 5 H -0.000051 0.000816 -0.000207 0.000154 6 H 0.000005 -0.006775 0.000054 0.007093 7 C -0.024702 -0.000045 0.000002 -0.000008 8 H -0.008201 0.000000 0.000000 0.000000 9 C 0.000002 0.684987 -0.024702 -0.035268 10 H 0.000000 -0.047489 -0.008201 0.006120 11 C 0.365379 -0.000001 0.000000 0.000000 12 H -0.043773 0.000000 0.000000 0.000000 13 H 0.568439 0.000000 0.000000 0.000000 14 C 0.000000 5.007050 0.365379 0.368717 15 H 0.000000 0.365379 0.568439 -0.043773 16 H 0.000000 0.368717 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.301883 2 H 0.137768 3 H 0.149994 4 C -0.301883 5 H 0.149993 6 H 0.137768 7 C -0.041879 8 H 0.123972 9 C -0.041879 10 H 0.123972 11 C -0.340435 12 H 0.134209 13 H 0.138254 14 C -0.340435 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 4 C -0.014121 7 C 0.082092 9 C 0.082093 11 C -0.067972 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103725 2 H -0.041178 3 H -0.043794 4 C 0.103726 5 H -0.043794 6 H -0.041178 7 C 0.069916 8 H -0.013614 9 C 0.069917 10 H -0.013614 11 C -0.106843 12 H 0.017947 13 H 0.013840 14 C -0.106843 15 H 0.013840 16 H 0.017947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018753 2 H 0.000000 3 H 0.000000 4 C 0.018754 5 H 0.000000 6 H 0.000000 7 C 0.056303 8 H 0.000000 9 C 0.056303 10 H 0.000000 11 C -0.075056 12 H 0.000000 13 H 0.000000 14 C -0.075056 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2728 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= -1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= -1.1433 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 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= -1038.5353 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= 8.2917 XXXZ= -27.3129 YYYX= -1.1987 YYYZ= 0.9522 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1082 XXZZ= -215.9070 YYZZ= -33.4083 XXYZ= 0.2014 YYXZ= -0.4446 ZZXY= 0.0973 N-N= 2.114858555828D+02 E-N=-9.649382838393D+02 KE= 2.322230865347D+02 Exact polarizability: 93.187 -7.739 58.616 -10.108 2.603 38.076 Approx polarizability: 117.304 -18.329 87.031 -17.278 6.650 54.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4778 -0.0005 -0.0004 0.0006 3.7526 13.0234 Low frequencies --- 74.2896 81.0023 121.4187 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.2896 81.0023 121.4120 Red. masses -- 2.7380 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.13 -0.01 0.18 0.06 0.06 -0.08 -0.11 2 1 0.04 -0.01 0.11 -0.11 0.17 0.16 0.06 -0.08 -0.29 3 1 0.05 -0.03 0.14 0.05 0.30 0.05 0.19 -0.25 -0.02 4 6 0.04 -0.01 0.13 -0.01 0.18 0.06 -0.06 0.08 0.11 5 1 0.05 -0.03 0.14 0.05 0.30 0.05 -0.19 0.25 0.02 6 1 0.04 -0.01 0.11 -0.11 0.17 0.16 -0.06 0.08 0.29 7 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.03 -0.13 8 1 0.07 -0.01 0.31 0.19 0.01 -0.17 -0.06 -0.02 -0.29 9 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.03 0.13 10 1 0.07 -0.01 0.31 0.19 0.01 -0.17 0.06 0.02 0.29 11 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 0.13 0.01 0.10 12 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 0.23 0.01 0.27 13 1 -0.07 0.03 -0.26 0.02 -0.32 -0.11 0.11 0.06 0.13 14 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 -0.13 -0.01 -0.10 15 1 -0.07 0.03 -0.26 0.02 -0.32 -0.11 -0.11 -0.06 -0.13 16 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 -0.23 -0.01 -0.27 4 5 6 A A A Frequencies -- 220.6688 348.8478 394.4863 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.13 0.07 0.09 0.00 0.06 0.04 -0.07 2 1 0.03 -0.04 0.20 0.06 0.08 0.16 0.23 0.06 -0.23 3 1 0.10 0.04 0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 4 6 0.02 -0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.07 5 1 0.10 0.04 0.13 -0.11 -0.22 0.02 -0.09 0.17 0.01 6 1 0.03 -0.04 0.20 -0.06 -0.08 -0.16 -0.23 -0.06 0.23 7 6 -0.04 -0.01 -0.10 0.17 0.01 0.04 0.02 0.15 -0.01 8 1 -0.17 0.00 -0.41 0.30 0.00 0.29 0.12 0.14 0.10 9 6 -0.04 -0.01 -0.10 -0.17 -0.01 -0.04 -0.02 -0.15 0.01 10 1 -0.17 0.00 -0.41 -0.30 0.00 -0.29 -0.12 -0.14 -0.10 11 6 0.01 0.05 -0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 12 1 0.17 0.03 0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.01 13 1 -0.08 0.12 -0.26 0.21 0.00 0.18 0.08 -0.30 0.12 14 6 0.01 0.05 -0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 15 1 -0.08 0.12 -0.26 -0.21 0.00 -0.18 -0.08 0.30 -0.12 16 1 0.17 0.03 0.27 -0.11 -0.01 0.28 0.38 0.06 0.01 7 8 9 A A A Frequencies -- 462.2714 625.6951 669.5182 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 -0.03 0.03 -0.05 2 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 -0.06 0.03 -0.19 3 1 0.06 -0.28 0.03 0.09 0.19 -0.05 -0.18 -0.13 -0.05 4 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 -0.03 0.03 -0.05 5 1 0.06 -0.28 0.03 -0.09 -0.19 0.05 -0.18 -0.13 -0.05 6 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 -0.06 0.03 -0.19 7 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 0.04 -0.02 0.12 8 1 -0.04 0.13 -0.09 -0.03 -0.05 0.23 -0.01 0.00 -0.21 9 6 0.00 0.13 0.00 0.08 0.03 0.11 0.04 -0.02 0.12 10 1 -0.04 0.13 -0.09 0.03 0.05 -0.23 -0.01 0.00 -0.21 11 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 0.01 -0.01 -0.02 12 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 0.14 -0.02 0.28 13 1 0.00 -0.26 -0.11 0.05 0.05 0.49 -0.13 0.05 -0.47 14 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 0.01 -0.01 -0.02 15 1 0.00 -0.26 -0.11 -0.05 -0.05 -0.49 -0.13 0.05 -0.47 16 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 0.14 -0.02 0.28 10 11 12 A A A Frequencies -- 788.3925 938.1528 938.4374 Red. masses -- 1.2171 1.9927 1.3477 Frc consts -- 0.4457 1.0333 0.6993 IR Inten -- 4.0246 12.7256 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 2 1 0.05 -0.06 0.45 0.17 0.07 -0.04 0.05 0.03 -0.03 3 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 0.02 0.00 -0.01 4 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 5 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 -0.02 0.00 0.01 6 1 0.05 -0.06 0.45 0.17 0.07 -0.04 -0.05 -0.03 0.03 7 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.03 8 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 9 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.03 10 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 11 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 12 1 -0.10 0.01 0.05 0.32 -0.02 0.17 -0.03 0.01 -0.46 13 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 -0.20 0.11 -0.46 14 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 15 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 0.20 -0.11 0.46 16 1 -0.10 0.01 0.05 0.32 -0.02 0.17 0.03 -0.01 0.46 13 14 15 A A A Frequencies -- 939.9572 941.3937 1002.1983 Red. masses -- 1.4279 1.4210 1.8522 Frc consts -- 0.7433 0.7420 1.0961 IR Inten -- 60.9362 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 0.00 -0.10 0.04 0.15 -0.02 -0.08 2 1 -0.06 -0.03 0.02 -0.19 -0.12 0.18 0.03 -0.04 0.22 3 1 -0.07 -0.02 0.01 0.04 0.11 0.00 0.38 0.31 -0.09 4 6 -0.05 -0.02 0.01 0.00 0.10 -0.04 -0.15 0.02 0.08 5 1 -0.07 -0.02 0.01 -0.04 -0.11 0.00 -0.38 -0.31 0.09 6 1 -0.06 -0.03 0.02 0.19 0.12 -0.18 -0.03 0.04 -0.22 7 6 0.03 0.02 0.03 0.02 0.02 -0.03 -0.02 -0.05 0.06 8 1 -0.02 0.02 -0.01 -0.23 0.02 0.07 -0.14 -0.05 0.21 9 6 0.03 0.02 0.03 -0.02 -0.02 0.03 0.02 0.05 -0.06 10 1 -0.02 0.02 -0.01 0.23 -0.02 -0.07 0.14 0.05 -0.21 11 6 0.01 0.02 -0.12 0.06 0.05 0.02 -0.06 0.01 0.00 12 1 0.02 -0.02 0.47 -0.38 0.03 -0.06 0.02 0.00 0.24 13 1 0.23 -0.14 0.42 0.21 -0.31 -0.18 -0.14 0.08 -0.15 14 6 0.01 0.02 -0.12 -0.06 -0.05 -0.02 0.06 -0.01 0.00 15 1 0.23 -0.14 0.42 -0.21 0.31 0.18 0.14 -0.08 0.15 16 1 0.02 -0.02 0.47 0.38 -0.03 0.06 -0.02 0.00 -0.24 16 17 18 A A A Frequencies -- 1033.8622 1035.8369 1042.5848 Red. masses -- 2.5001 1.0877 1.3194 Frc consts -- 1.5744 0.6876 0.8450 IR Inten -- 0.0000 19.7092 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 0.20 0.01 0.00 -0.01 0.00 0.01 -0.07 2 1 0.35 -0.04 0.11 -0.08 -0.01 -0.03 -0.05 0.00 0.06 3 1 0.15 -0.17 0.23 0.11 0.05 0.01 0.03 0.09 -0.08 4 6 -0.15 0.07 -0.20 0.01 0.00 -0.01 0.00 -0.01 0.07 5 1 -0.15 0.17 -0.23 0.11 0.05 0.01 -0.03 -0.09 0.08 6 1 -0.35 0.04 -0.11 -0.08 -0.01 -0.03 0.05 0.00 -0.06 7 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.05 0.02 -0.01 0.09 8 1 -0.04 0.00 -0.22 0.05 -0.04 0.54 -0.20 0.02 -0.55 9 6 0.02 0.01 0.02 -0.02 -0.01 -0.05 -0.02 0.01 -0.09 10 1 0.04 0.00 0.22 0.05 -0.04 0.54 0.20 -0.02 0.55 11 6 -0.03 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 12 1 0.02 0.00 -0.27 0.02 -0.01 0.34 -0.10 0.02 -0.27 13 1 -0.03 0.09 0.26 -0.03 -0.03 -0.24 0.05 -0.02 0.18 14 6 0.03 0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 0.01 15 1 0.03 -0.09 -0.26 -0.03 -0.03 -0.24 -0.05 0.02 -0.18 16 1 -0.02 0.00 0.27 0.02 -0.01 0.34 0.10 -0.02 0.27 19 20 21 A A A Frequencies -- 1068.1476 1203.2388 1250.6538 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5893 0.0000 0.5899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 2 1 0.27 -0.01 0.13 0.24 0.17 -0.25 -0.42 -0.11 0.03 3 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.45 0.11 0.08 4 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 5 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.45 0.11 0.08 6 1 0.27 -0.01 0.13 -0.24 -0.17 0.25 -0.42 -0.11 0.03 7 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 8 1 0.40 0.07 0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 9 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 10 1 0.40 0.07 0.09 0.29 0.13 -0.06 0.07 0.08 -0.06 11 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 12 1 0.29 -0.04 0.01 -0.26 0.03 0.07 0.14 -0.02 -0.02 13 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.00 14 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 15 1 -0.13 0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.00 16 1 0.29 -0.04 0.01 0.26 -0.03 -0.07 0.14 -0.02 -0.02 22 23 24 A A A Frequencies -- 1289.1995 1323.3424 1338.6734 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1435 1.3308 IR Inten -- 6.4567 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 2 1 0.45 0.05 0.14 0.35 0.01 0.15 -0.23 0.02 -0.14 3 1 0.44 0.03 0.11 -0.45 0.03 -0.20 0.18 -0.04 0.10 4 6 -0.08 0.01 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 5 1 0.44 0.03 0.11 0.45 -0.03 0.20 -0.18 0.04 -0.10 6 1 0.45 0.05 0.14 -0.35 -0.01 -0.15 0.23 -0.02 0.14 7 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.02 0.06 0.00 8 1 0.18 -0.03 -0.07 -0.26 0.01 0.10 -0.53 0.07 0.13 9 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 -0.02 -0.06 0.00 10 1 0.18 -0.03 -0.07 0.26 -0.01 -0.10 0.53 -0.07 -0.13 11 6 0.01 0.03 0.00 0.02 -0.03 -0.01 0.01 -0.07 -0.01 12 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 13 1 0.06 -0.08 -0.07 0.04 -0.06 -0.01 -0.03 0.02 0.01 14 6 0.01 0.03 0.00 -0.02 0.03 0.01 -0.01 0.07 0.01 15 1 0.06 -0.08 -0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 16 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 25 26 27 A A A Frequencies -- 1342.6140 1384.5505 1473.7670 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5866 1.5119 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.12 0.03 0.02 0.03 -0.01 0.01 2 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.21 -0.09 -0.01 -0.19 3 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 0.01 0.17 -0.05 4 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 -0.03 0.01 -0.01 5 1 -0.07 0.00 -0.03 0.41 0.00 0.14 -0.01 -0.17 0.05 6 1 -0.21 -0.05 -0.03 0.45 0.02 0.21 0.09 0.01 0.19 7 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 -0.07 0.01 0.02 8 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 0.17 0.01 -0.06 9 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 0.07 -0.01 -0.02 10 1 0.55 -0.06 -0.15 0.00 0.02 0.01 -0.17 -0.01 0.06 11 6 -0.03 0.07 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 12 1 -0.30 0.06 0.08 -0.14 0.01 0.01 0.39 0.03 -0.11 13 1 -0.03 0.06 0.02 -0.07 0.11 0.05 0.22 -0.40 -0.08 14 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 15 1 -0.03 0.06 0.02 0.07 -0.11 -0.05 -0.22 0.40 0.08 16 1 -0.30 0.06 0.08 0.14 -0.01 -0.01 -0.39 -0.03 0.11 28 29 30 A A A Frequencies -- 1476.1856 1509.2470 1523.6861 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05 2 1 0.08 0.02 0.11 -0.20 -0.01 0.44 0.16 0.00 -0.46 3 1 -0.01 -0.11 0.04 -0.02 -0.47 0.09 0.00 0.48 -0.10 4 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05 5 1 -0.01 -0.11 0.04 0.02 0.47 -0.09 0.00 0.48 -0.10 6 1 0.08 0.02 0.11 0.20 0.01 -0.44 0.16 0.00 -0.46 7 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 9 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 11 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 13 1 -0.23 0.42 0.08 0.07 -0.12 -0.03 -0.04 0.08 0.02 14 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.23 0.42 0.08 -0.07 0.12 0.03 -0.04 0.08 0.02 16 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 31 32 33 A A A Frequencies -- 1731.0672 1734.3087 3021.8670 Red. masses -- 4.4524 4.5021 1.0618 Frc consts -- 7.8609 7.9785 5.7130 IR Inten -- 0.0000 18.1305 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 2 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 3 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 4 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 5 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 6 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 7 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 8 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 9 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 10 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 11 6 0.23 -0.12 -0.07 -0.22 0.12 0.07 0.00 0.00 0.00 12 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 13 1 0.02 0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 14 6 -0.23 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 15 1 -0.02 -0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 16 1 0.31 0.18 -0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3031.4726 3060.2727 3080.2316 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0605 6.1635 IR Inten -- 53.5908 0.0000 35.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 2 1 0.04 -0.38 -0.02 0.06 -0.63 -0.01 -0.06 0.58 0.01 3 1 -0.17 0.15 0.55 0.09 -0.07 -0.29 -0.11 0.08 0.35 4 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 5 1 -0.17 0.15 0.55 -0.09 0.07 0.29 -0.11 0.08 0.35 6 1 0.04 -0.38 -0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.8355 3136.9262 3155.4689 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0011 56.1520 14.7125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 3 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 6 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 7 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 8 1 -0.01 -0.67 -0.03 0.01 0.67 0.03 0.00 0.16 0.01 9 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 10 1 0.01 0.68 0.03 0.01 0.67 0.03 0.00 0.16 0.01 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 12 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 13 1 0.14 0.08 -0.03 -0.14 -0.08 0.03 0.34 0.21 -0.08 14 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 15 1 -0.14 -0.09 0.03 -0.14 -0.08 0.03 0.34 0.21 -0.08 16 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 40 41 42 A A A Frequencies -- 3155.7265 3233.8740 3233.9015 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.1107 45.3635 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 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 -0.07 0.00 9 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.17 0.01 0.00 -0.07 0.00 0.00 -0.08 0.00 11 6 0.03 -0.03 -0.01 -0.04 -0.06 0.01 0.04 0.05 -0.01 12 1 -0.01 0.55 0.03 -0.02 0.45 0.03 0.02 -0.40 -0.02 13 1 -0.34 -0.21 0.08 0.50 0.28 -0.12 -0.45 -0.25 0.11 14 6 -0.04 0.03 0.01 0.04 0.05 -0.01 0.04 0.06 -0.01 15 1 0.34 0.21 -0.08 -0.45 -0.25 0.11 -0.49 -0.28 0.12 16 1 0.01 -0.55 -0.03 0.02 -0.40 -0.02 0.02 -0.45 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 110.874871352.101411373.11204 X 0.99998 -0.00351 -0.00546 Y 0.00345 0.99993 -0.01144 Z 0.00550 0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27728 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42438 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.89 116.54 174.68 317.49 501.91 (Kelvin) 567.58 665.10 900.23 963.29 1134.32 1349.79 1350.20 1352.39 1354.45 1441.94 1487.50 1490.34 1500.05 1536.82 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.61 4403.04 4431.76 4511.76 4513.33 4540.01 4540.38 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= 0.110933 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= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.901 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 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.866 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942803D-51 -51.025579 -117.490738 Total V=0 0.333326D+15 14.522869 33.440142 Vib (Bot) 0.198611D-63 -63.701997 -146.679269 Vib (Bot) 1 0.277454D+01 0.443191 1.020485 Vib (Bot) 2 0.254204D+01 0.405183 0.932969 Vib (Bot) 3 0.168262D+01 0.225986 0.520353 Vib (Bot) 4 0.896132D+00 -0.047628 -0.109668 Vib (Bot) 5 0.529278D+00 -0.276316 -0.636242 Vib (Bot) 6 0.453635D+00 -0.343294 -0.790463 Vib (Bot) 7 0.367248D+00 -0.435041 -1.001718 Vib (V=0) 0.702185D+02 1.846451 4.251611 Vib (V=0) 1 0.331923D+01 0.521038 1.199733 Vib (V=0) 2 0.309075D+01 0.490064 1.128414 Vib (V=0) 3 0.225534D+01 0.353212 0.813300 Vib (V=0) 4 0.152618D+01 0.183607 0.422770 Vib (V=0) 5 0.122810D+01 0.089235 0.205471 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210621 11.997897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014106 -0.000017435 -0.000034823 2 1 0.000000695 0.000003857 0.000008600 3 1 -0.000008601 -0.000003844 0.000002270 4 6 0.000014366 0.000017465 0.000035022 5 1 0.000008314 0.000003905 -0.000002823 6 1 -0.000000725 -0.000003848 -0.000008615 7 6 0.000021993 -0.000006127 0.000028640 8 1 -0.000008534 0.000000625 -0.000017458 9 6 -0.000020711 0.000004654 -0.000027646 10 1 0.000008363 0.000000074 0.000017216 11 6 -0.000015748 0.000014675 0.000004588 12 1 0.000002491 -0.000006069 -0.000004895 13 1 0.000009413 -0.000008348 -0.000009782 14 6 0.000014973 -0.000013757 -0.000004753 15 1 -0.000009707 0.000008126 0.000009630 16 1 -0.000002477 0.000006047 0.000004829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035022 RMS 0.000013447 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 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13024 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58335 0.58603 0.69771 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96786 Eigenvalues --- 1.48136 1.48157 Angle between quadratic step and forces= 62.43 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000002 -0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y1 -0.40089 -0.00002 0.00000 0.00003 0.00003 -0.40086 Z1 -0.92616 -0.00003 0.00000 -0.00009 -0.00008 -0.92624 X2 1.27275 0.00000 0.00000 0.00001 0.00003 1.27278 Y2 -2.46434 0.00000 0.00000 0.00005 0.00006 -2.46428 Z2 -0.88823 0.00001 0.00000 -0.00005 -0.00004 -0.88827 X3 0.46033 -0.00001 0.00000 -0.00017 -0.00015 0.46018 Y3 0.10060 0.00000 0.00000 0.00012 0.00012 0.10072 Z3 -2.85204 0.00000 0.00000 -0.00001 -0.00001 -2.85205 X4 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y4 0.40090 0.00002 0.00000 -0.00003 -0.00004 0.40086 Z4 0.92616 0.00004 0.00000 0.00008 0.00007 0.92624 X5 -0.46033 0.00001 0.00000 0.00017 0.00015 -0.46018 Y5 -0.10060 0.00000 0.00000 -0.00012 -0.00013 -0.10072 Z5 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 X6 -1.27276 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y6 2.46434 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z6 0.88824 -0.00001 0.00000 0.00005 0.00004 0.88827 X7 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y7 0.83346 -0.00001 0.00000 0.00008 0.00009 0.83355 Z7 -0.34123 0.00003 0.00000 0.00009 0.00013 -0.34110 X8 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y8 2.89494 0.00000 0.00000 0.00007 0.00008 2.89502 Z8 -0.42620 -0.00002 0.00000 -0.00031 -0.00028 -0.42648 X9 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y9 -0.83346 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z9 0.34122 -0.00003 0.00000 -0.00009 -0.00012 0.34110 X10 -3.57220 0.00001 0.00000 0.00013 0.00014 -3.57205 Y10 -2.89494 0.00000 0.00000 -0.00007 -0.00008 -2.89502 Z10 0.42620 0.00002 0.00000 0.00031 0.00028 0.42648 X11 5.66762 -0.00002 0.00000 -0.00010 -0.00010 5.66752 Y11 -0.38394 0.00001 0.00000 0.00004 0.00007 -0.38387 Z11 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X12 5.73886 0.00000 0.00000 -0.00020 -0.00020 5.73866 Y12 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z12 0.39676 0.00000 0.00000 -0.00001 0.00005 0.39681 X13 7.41226 0.00001 0.00000 0.00012 0.00011 7.41237 Y13 0.61708 -0.00001 0.00000 -0.00021 -0.00018 0.61690 Z13 0.69939 -0.00001 0.00000 -0.00010 -0.00003 0.69936 X14 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y14 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38387 Z14 -0.28407 0.00000 0.00000 -0.00014 -0.00020 -0.28427 X15 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y15 -0.61709 0.00001 0.00000 0.00022 0.00019 -0.61690 Z15 -0.69939 0.00001 0.00000 0.00010 0.00003 -0.69936 X16 -5.73886 0.00000 0.00000 0.00021 0.00020 -5.73866 Y16 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z16 -0.39676 0.00000 0.00000 0.00001 -0.00004 -0.39681 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.562166D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RB3LYP|6-31G(d)|C6H10|KM1710|28-Nov-2012|0||# f req b3lyp/6-31g(d) geom=connectivity||anti 2 refre||0,1|C,0.560298,-0. 212143,-0.490102|H,0.673512,-1.304072,-0.470032|H,0.243594,0.053236,-1 .509235|C,-0.560299,0.212145,0.490104|H,-0.243595,-0.053234,1.509238|H ,-0.673513,1.304074,0.470034|C,1.879458,0.441047,-0.180569|H,1.890329, 1.531934,-0.225533|C,-1.879458,-0.441046,0.180568|H,-1.890326,-1.53193 4,0.225536|C,2.999177,-0.20317,0.150324|H,3.036872,-1.289389,0.209956| H,3.922397,0.326545,0.370101|C,-2.999177,0.203168,-0.150326|H,-3.92239 6,-0.326548,-0.370102|H,-3.036874,1.289387,-0.209958||Version=EM64W-G0 9RevC.01|State=1-A|HF=-234.6117104|RMSD=2.419e-009|RMSF=1.345e-005|Zer oPoint=0.1425068|Thermal=0.1498532|Dipole=-0.0000011,0.0000005,0.00000 12|DipoleDeriv=0.0179528,-0.0090542,-0.0143018,-0.0714246,0.1189085,-0 .0144527,-0.068885,-0.0204309,0.1743143,-0.0008896,0.0212926,0.013766, 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 4 minutes 13.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 17:12:42 2012.