Entering Link 1 = C:\G09W\l1.exe PID= 2520. 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 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\thursday\boat_631g_frequency.chk --------------------- # freq b3lyp/6-31g(d) --------------------- 1/10=4,30=1,38=1/1,3; 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; ------------------- boat_631g_frequency ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.102 1.21978 0.17644 C -1.42903 -0.0002 -0.41131 C -1.10198 -1.21983 0.17731 C 1.10234 -1.2197 0.17659 C 1.42884 0.00034 -0.41148 C 1.1018 1.21982 0.17715 H -1.32911 2.14624 -0.34473 H -1.6151 -0.00078 -1.48654 H 1.61467 0.00049 -1.48675 H 1.11105 1.29948 1.26106 H 1.32895 2.14678 -0.34309 H -1.11171 1.30051 1.26026 H -1.32742 -2.14649 -0.34423 H -1.11374 -1.30045 1.26116 H 1.11474 -1.30106 1.26037 H 1.32782 -2.14593 -0.3457 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 -1.101995 1.219779 0.176436 2 6 0 -1.429026 -0.000205 -0.411309 3 6 0 -1.101985 -1.219829 0.177311 4 6 0 1.102342 -1.219700 0.176593 5 6 0 1.428839 0.000341 -0.411484 6 6 0 1.101797 1.219815 0.177153 7 1 0 -1.329106 2.146239 -0.344730 8 1 0 -1.615099 -0.000782 -1.486539 9 1 0 1.614670 0.000486 -1.486753 10 1 0 1.111054 1.299480 1.261056 11 1 0 1.328947 2.146775 -0.343093 12 1 0 -1.111711 1.300512 1.260260 13 1 0 -1.327416 -2.146486 -0.344229 14 1 0 -1.113737 -1.300449 1.261160 15 1 0 1.114743 -1.301058 1.260371 16 1 0 1.327824 -2.145926 -0.345702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393109 0.000000 3 C 2.439608 1.393166 0.000000 4 C 3.287881 2.870648 2.204326 0.000000 5 C 2.870157 2.857865 2.870638 1.393174 0.000000 6 C 2.203793 2.870505 3.287631 2.439515 1.393043 7 H 1.086978 2.149800 3.413872 4.184885 3.495082 8 H 2.125683 1.091212 2.125502 3.411195 3.228205 9 H 3.410739 3.228105 3.411522 2.125571 1.091209 10 H 2.465834 3.307263 3.524054 2.742700 2.141527 11 H 2.653058 3.495796 4.185006 3.413881 2.149846 12 H 1.086870 2.141657 2.743172 3.525313 3.307502 13 H 3.413744 2.149732 1.086976 2.652152 3.494329 14 H 2.743777 2.141774 1.086907 2.468564 3.309756 15 H 3.527529 3.310210 2.468501 1.086898 2.141820 16 H 4.183852 3.494087 2.652389 1.086981 2.149649 6 7 8 9 10 6 C 0.000000 7 H 2.653283 0.000000 8 H 3.411635 2.448514 0.000000 9 H 2.125649 3.817629 3.229769 0.000000 10 H 1.086866 3.041370 4.083120 3.080822 0.000000 11 H 1.086972 2.658054 3.819277 2.448704 1.827206 12 H 2.465613 1.827159 3.080856 4.082805 2.222765 13 H 4.183886 4.292726 2.447791 3.817161 4.516388 14 H 3.526385 3.808533 3.080641 4.085053 3.421889 15 H 2.743780 4.520244 4.085128 3.080687 2.600540 16 H 3.413602 5.047966 3.816274 2.447726 3.807818 11 12 13 14 15 11 H 0.000000 12 H 3.040348 0.000000 13 H 5.048600 3.808242 0.000000 14 H 4.519258 2.600962 1.827214 0.000000 15 H 3.808482 3.424217 3.041978 2.228480 0.000000 16 H 4.292702 4.517563 2.655240 3.042705 1.827204 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 -1.101995 1.219779 0.176436 2 6 0 -1.429026 -0.000205 -0.411309 3 6 0 -1.101985 -1.219829 0.177311 4 6 0 1.102342 -1.219700 0.176593 5 6 0 1.428839 0.000341 -0.411484 6 6 0 1.101797 1.219815 0.177153 7 1 0 -1.329106 2.146239 -0.344730 8 1 0 -1.615099 -0.000782 -1.486539 9 1 0 1.614670 0.000486 -1.486753 10 1 0 1.111054 1.299480 1.261056 11 1 0 1.328947 2.146775 -0.343093 12 1 0 -1.111711 1.300512 1.260260 13 1 0 -1.327416 -2.146486 -0.344229 14 1 0 -1.113737 -1.300449 1.261160 15 1 0 1.114743 -1.301058 1.260371 16 1 0 1.327824 -2.145926 -0.345702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446826 3.5700994 2.2819659 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 225.2031951384 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=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543090901 A.U. after 12 cycles Convg = 0.7777D-08 -V/T = 2.0102 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=19463113. 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= 1.11D+02 8.36D+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= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-01 7.91D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-04 2.90D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.71D-08 6.24D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.07D-11 1.77D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-14 4.16D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.63 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 -- -10.18443 -10.18442 -10.18441 -10.18441 -10.17257 Alpha occ. eigenvalues -- -10.17255 -0.79563 -0.75762 -0.68450 -0.63886 Alpha occ. eigenvalues -- -0.56263 -0.52538 -0.47617 -0.44908 -0.43523 Alpha occ. eigenvalues -- -0.39875 -0.37897 -0.36766 -0.35417 -0.34048 Alpha occ. eigenvalues -- -0.33392 -0.22906 -0.21267 Alpha virt. eigenvalues -- 0.00147 0.00889 0.09665 0.11580 0.12931 Alpha virt. eigenvalues -- 0.13506 0.14037 0.17728 0.18748 0.19112 Alpha virt. eigenvalues -- 0.19582 0.23237 0.23468 0.26853 0.32823 Alpha virt. eigenvalues -- 0.36283 0.40851 0.48518 0.49980 0.54657 Alpha virt. eigenvalues -- 0.55114 0.55865 0.58265 0.60966 0.62025 Alpha virt. eigenvalues -- 0.64539 0.64813 0.67177 0.70504 0.72848 Alpha virt. eigenvalues -- 0.78153 0.79554 0.83939 0.85413 0.87095 Alpha virt. eigenvalues -- 0.87683 0.88159 0.89924 0.91131 0.92633 Alpha virt. eigenvalues -- 0.94152 0.95469 0.98028 1.01295 1.09413 Alpha virt. eigenvalues -- 1.13696 1.21482 1.21826 1.27654 1.42573 Alpha virt. eigenvalues -- 1.52997 1.53192 1.53274 1.60783 1.64558 Alpha virt. eigenvalues -- 1.73616 1.78083 1.81328 1.86686 1.89422 Alpha virt. eigenvalues -- 1.96333 2.02059 2.05581 2.05746 2.06576 Alpha virt. eigenvalues -- 2.07213 2.13764 2.17905 2.25914 2.25983 Alpha virt. eigenvalues -- 2.30196 2.31339 2.35415 2.50914 2.51857 Alpha virt. eigenvalues -- 2.56687 2.58207 2.76025 2.81152 2.85030 Alpha virt. eigenvalues -- 2.89283 4.11765 4.27107 4.29094 4.38713 Alpha virt. eigenvalues -- 4.42742 4.53513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092539 0.566519 -0.042950 -0.021270 -0.023396 0.108130 2 C 0.566519 4.724640 0.566395 -0.023406 -0.041647 -0.023408 3 C -0.042950 0.566395 5.092511 0.108121 -0.023417 -0.021257 4 C -0.021270 -0.023406 0.108121 5.092604 0.566371 -0.042945 5 C -0.023396 -0.041647 -0.023417 0.566371 4.724563 0.566564 6 C 0.108130 -0.023408 -0.021257 -0.042945 0.566564 5.092442 7 H 0.364796 -0.025900 0.005227 0.000209 0.000377 -0.007230 8 H -0.054227 0.377146 -0.054250 0.000345 -0.001138 0.000329 9 H 0.000327 -0.001137 0.000347 -0.054242 0.377144 -0.054229 10 H -0.013275 -0.001349 0.001196 -0.008923 -0.035447 0.370497 11 H -0.007236 0.000378 0.000208 0.005228 -0.025898 0.364801 12 H 0.370492 -0.035431 -0.008917 0.001193 -0.001348 -0.013276 13 H 0.005228 -0.025917 0.364805 -0.007241 0.000378 0.000209 14 H -0.008926 -0.035403 0.370491 -0.013137 -0.001341 0.001182 15 H 0.001179 -0.001337 -0.013134 0.370494 -0.035390 -0.008933 16 H 0.000209 0.000377 -0.007232 0.364802 -0.025922 0.005228 7 8 9 10 11 12 1 C 0.364796 -0.054227 0.000327 -0.013275 -0.007236 0.370492 2 C -0.025900 0.377146 -0.001137 -0.001349 0.000378 -0.035431 3 C 0.005227 -0.054250 0.000347 0.001196 0.000208 -0.008917 4 C 0.000209 0.000345 -0.054242 -0.008923 0.005228 0.001193 5 C 0.000377 -0.001138 0.377144 -0.035447 -0.025898 -0.001348 6 C -0.007230 0.000329 -0.054229 0.370497 0.364801 -0.013276 7 H 0.567679 -0.007050 0.000055 0.000874 -0.001481 -0.041532 8 H -0.007050 0.617682 -0.000316 -0.000052 0.000054 0.005754 9 H 0.000055 -0.000316 0.617658 0.005756 -0.007045 -0.000052 10 H 0.000874 -0.000052 0.005756 0.575816 -0.041529 -0.003911 11 H -0.001481 0.000054 -0.007045 -0.041529 0.567653 0.000872 12 H -0.041532 0.005754 -0.000052 -0.003911 0.000872 0.575793 13 H -0.000209 -0.007066 0.000054 -0.000008 -0.000002 -0.000055 14 H -0.000055 0.005753 -0.000052 -0.000176 -0.000008 0.004988 15 H -0.000008 -0.000052 0.005752 0.004991 -0.000055 -0.000175 16 H -0.000002 0.000055 -0.007066 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005228 -0.008926 0.001179 0.000209 2 C -0.025917 -0.035403 -0.001337 0.000377 3 C 0.364805 0.370491 -0.013134 -0.007232 4 C -0.007241 -0.013137 0.370494 0.364802 5 C 0.000378 -0.001341 -0.035390 -0.025922 6 C 0.000209 0.001182 -0.008933 0.005228 7 H -0.000209 -0.000055 -0.000008 -0.000002 8 H -0.007066 0.005753 -0.000052 0.000055 9 H 0.000054 -0.000052 0.005752 -0.007066 10 H -0.000008 -0.000176 0.004991 -0.000054 11 H -0.000002 -0.000008 -0.000055 -0.000209 12 H -0.000055 0.004988 -0.000175 -0.000008 13 H 0.567725 -0.041540 0.000865 -0.001483 14 H -0.041540 0.575613 -0.003875 0.000866 15 H 0.000865 -0.003875 0.575580 -0.041539 16 H -0.001483 0.000866 -0.041539 0.567739 Mulliken atomic charges: 1 1 C -0.338139 2 C -0.020519 3 C -0.338144 4 C -0.338201 5 C -0.020454 6 C -0.338103 7 H 0.144250 8 H 0.117034 9 H 0.117047 10 H 0.145595 11 H 0.144269 12 H 0.145614 13 H 0.144257 14 H 0.145619 15 H 0.145637 16 H 0.144240 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048275 2 C 0.096514 3 C -0.048268 4 C -0.048324 5 C 0.096592 6 C -0.048239 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.082158 2 C -0.123037 3 C 0.082245 4 C 0.082074 5 C -0.122976 6 C 0.082180 7 H -0.008790 8 H 0.004252 9 H 0.004266 10 H -0.014011 11 H -0.008719 12 H -0.013999 13 H -0.008798 14 H -0.014027 15 H -0.013999 16 H -0.008819 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059369 2 C -0.118785 3 C 0.059420 4 C 0.059257 5 C -0.118710 6 C 0.059450 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.2093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= 0.0628 Tot= 0.0628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4794 YY= -35.5765 ZZ= -35.6136 XY= 0.0001 XZ= 0.0004 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5896 YY= 2.3133 ZZ= 2.2763 XY= 0.0001 XZ= 0.0004 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= 0.0069 ZZZ= 1.2156 XYY= 0.0011 XXY= 0.0042 XXZ= -2.5184 XZZ= 0.0008 YZZ= -0.0067 YYZ= -1.5372 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.7897 YYYY= -319.0741 ZZZZ= -94.8075 XXXY= -0.0005 XXXZ= 0.0032 YYYX= 0.0079 YYYZ= 0.0059 ZZZX= -0.0001 ZZZY= -0.0012 XXYY= -119.3925 XXZZ= -78.9654 YYZZ= -70.2339 XXYZ= -0.0206 YYXZ= 0.0001 ZZXY= -0.0047 N-N= 2.252031951384D+02 E-N=-9.925558988906D+02 KE= 2.321721720658D+02 Exact polarizability: 72.750 -0.003 80.883 0.002 0.001 55.247 Approx polarizability: 124.794 -0.006 139.862 0.002 0.000 81.675 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 --- -531.4534 -16.8554 -0.0006 -0.0002 0.0007 14.4992 Low frequencies --- 16.3549 134.8659 261.6774 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -531.4534 134.8084 261.6774 Red. masses -- 9.1495 2.2414 6.7695 Frc consts -- 1.5226 0.0240 0.2731 IR Inten -- 0.3124 0.0000 0.2864 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.13 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.13 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.04 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.04 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.7788 385.5619 401.3034 Red. masses -- 4.4945 2.0965 1.7243 Frc consts -- 0.3057 0.1836 0.1636 IR Inten -- 0.0000 6.5615 1.7816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 -0.01 0.09 -0.02 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.01 0.09 -0.02 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 -0.01 -0.09 -0.02 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.04 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.01 -0.09 -0.02 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.01 0.09 0.02 -0.04 -0.27 8 1 0.00 0.17 0.00 0.52 0.00 -0.08 0.12 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.13 0.00 -0.10 10 1 -0.21 -0.17 -0.05 -0.25 0.06 -0.10 -0.09 -0.36 0.05 11 1 -0.24 -0.15 -0.04 -0.02 -0.01 -0.09 0.02 0.04 0.27 12 1 -0.21 0.17 0.05 -0.25 -0.06 0.10 -0.09 0.37 -0.05 13 1 0.24 0.15 -0.05 -0.02 -0.01 0.09 0.02 0.04 -0.27 14 1 0.21 0.16 -0.05 -0.25 0.06 0.09 -0.09 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.06 -0.09 -0.09 0.36 0.05 16 1 0.24 -0.15 0.05 -0.02 0.01 -0.09 0.02 -0.04 0.27 7 8 9 A A A Frequencies -- 404.0569 437.1592 747.6520 Red. masses -- 2.0945 1.8425 1.4055 Frc consts -- 0.2015 0.2075 0.4629 IR Inten -- 0.1462 0.0672 0.0144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.12 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.05 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.12 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.05 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.31 0.00 0.05 -0.23 0.00 0.06 9 1 -0.48 0.00 -0.17 -0.31 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.20 0.06 0.11 0.32 -0.04 -0.21 -0.08 -0.01 11 1 -0.07 0.02 0.13 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.21 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.20 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.13 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.7954 783.4604 832.7511 Red. masses -- 1.4518 1.1074 1.0968 Frc consts -- 0.5069 0.4005 0.4481 IR Inten -- 40.2391 1.7049 23.6492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.39 -0.06 -0.02 13 14 15 A A A Frequencies -- 865.6095 961.2540 983.1624 Red. masses -- 1.1912 1.0624 1.2380 Frc consts -- 0.5259 0.5784 0.7051 IR Inten -- 0.0000 0.0000 2.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.03 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.03 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.28 -0.01 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.28 0.00 0.06 10 1 0.29 0.16 0.05 0.22 -0.28 -0.01 -0.27 0.02 -0.01 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.05 0.22 0.28 0.01 0.27 0.02 -0.01 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.34 -0.01 -0.08 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.03 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.03 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.01 -0.08 16 17 18 A A A Frequencies -- 990.0098 1014.1183 1021.4935 Red. masses -- 1.0827 1.3883 1.2411 Frc consts -- 0.6252 0.8412 0.7630 IR Inten -- 0.0946 0.2816 0.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.15 -0.17 -0.17 -0.36 -0.15 -0.03 0.34 0.07 -0.03 8 1 -0.01 0.27 0.00 0.20 0.00 -0.01 -0.01 -0.01 0.00 9 1 0.01 0.27 0.00 0.20 0.00 0.01 -0.01 0.01 0.00 10 1 -0.24 0.27 0.01 -0.24 0.01 0.01 0.36 -0.01 0.01 11 1 0.15 -0.17 -0.17 -0.36 0.15 0.03 0.34 -0.07 0.03 12 1 0.24 0.27 0.01 -0.24 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.8319 1041.0817 1080.4271 Red. masses -- 1.4312 1.4125 1.3477 Frc consts -- 0.9083 0.9020 0.9269 IR Inten -- 0.1709 42.9193 0.0325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.12 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.42 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.12 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.32 0.03 -0.03 13 1 0.12 -0.25 0.21 -0.14 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.32 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.12 -0.25 0.21 -0.14 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1082.1468 1285.3352 1286.9442 Red. masses -- 1.3312 1.3779 2.1704 Frc consts -- 0.9185 1.3413 2.1179 IR Inten -- 7.1550 0.8932 0.2113 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.03 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.06 -0.03 -0.03 0.09 5 6 0.00 0.00 0.01 0.00 0.09 -0.01 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.17 0.16 -0.06 -0.07 -0.06 0.13 0.03 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 -0.02 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 -0.01 0.06 -0.02 -0.18 10 1 -0.37 0.09 -0.02 0.17 -0.19 -0.04 -0.05 0.43 0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.05 -0.04 -0.42 -0.06 13 1 0.06 -0.17 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.20 0.04 -0.05 0.44 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.22 0.05 -0.03 -0.42 0.06 16 1 0.06 0.18 -0.16 -0.05 -0.07 0.06 0.13 0.03 0.02 25 26 27 A A A Frequencies -- 1294.1834 1305.5828 1447.9986 Red. masses -- 2.0164 1.2579 1.3201 Frc consts -- 1.9899 1.2633 1.6308 IR Inten -- 0.5676 0.0000 3.9632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.03 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.01 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.04 0.01 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.42 -0.06 -0.04 0.19 0.05 -0.03 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.42 -0.06 -0.04 -0.19 -0.05 0.03 -0.20 0.03 13 1 0.09 -0.04 0.02 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.3815 1542.6833 1556.9561 Red. masses -- 1.1874 1.3414 1.2926 Frc consts -- 1.4921 1.8808 1.8461 IR Inten -- 0.0000 0.3461 5.4531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 0.02 0.15 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.15 -0.33 -0.02 0.15 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.07 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.6544 1639.8540 3134.2561 Red. masses -- 1.8829 3.4808 1.0845 Frc consts -- 2.7542 5.5149 6.2768 IR Inten -- 0.2040 0.0000 8.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 -0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 -0.02 0.10 -0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 0.68 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 -0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 -0.02 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 -0.02 -0.10 0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 0.02 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 -0.02 -0.10 -0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 -0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 -0.02 0.10 0.06 34 35 36 A A A Frequencies -- 3137.4503 3147.5790 3151.5311 Red. masses -- 1.0857 1.0583 1.0614 Frc consts -- 6.2965 6.1776 6.2112 IR Inten -- 33.3546 0.0006 10.6698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 0.06 -0.25 0.15 8 1 0.12 0.00 0.67 0.00 0.00 0.00 0.02 0.00 0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 -0.01 0.02 0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 0.06 0.25 -0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 -0.02 -0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 0.06 0.25 0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 -0.01 0.02 -0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 -0.01 -0.02 0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 0.06 -0.25 -0.15 37 38 39 A A A Frequencies -- 3157.1131 3162.7310 3225.8282 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1974 6.2446 6.8451 IR Inten -- 31.7634 5.4451 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.28 -0.17 0.07 -0.29 0.17 -0.08 0.32 -0.18 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.01 -0.02 -0.37 0.00 0.02 0.30 11 1 0.07 0.28 -0.17 -0.07 -0.29 0.17 -0.07 -0.32 0.18 12 1 0.00 0.02 0.36 -0.01 -0.02 -0.37 0.00 -0.02 -0.30 13 1 0.07 0.29 0.17 0.06 0.28 0.16 0.08 0.35 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.32 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.32 16 1 -0.07 0.29 0.17 -0.06 0.28 0.16 0.08 -0.34 -0.19 40 41 42 A A A Frequencies -- 3226.9185 3237.1467 3240.9189 Red. masses -- 1.1155 1.1148 1.1143 Frc consts -- 6.8440 6.8828 6.8957 IR Inten -- 1.2354 14.7989 48.4418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.08 0.34 -0.19 0.07 -0.31 0.17 -0.07 0.31 -0.17 8 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 -0.02 0.00 0.10 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 11 1 -0.08 -0.34 0.19 -0.07 -0.31 0.17 0.07 0.31 -0.17 12 1 0.00 -0.03 -0.32 0.00 0.03 0.33 0.00 -0.03 -0.35 13 1 -0.07 -0.32 -0.18 -0.08 -0.32 -0.18 -0.07 -0.30 -0.17 14 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.33 15 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.33 16 1 -0.07 0.32 0.18 0.08 -0.32 -0.18 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 406.04501 505.51567 790.87123 X 1.00000 -0.00006 0.00001 Y 0.00006 1.00000 0.00003 Z -0.00001 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21331 0.17134 0.10952 Rotational constants (GHZ): 4.44468 3.57010 2.28197 1 imaginary frequencies ignored. Zero-point vibrational energy 369599.3 (Joules/Mol) 88.33636 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.96 376.49 488.87 554.74 577.39 (Kelvin) 581.35 628.97 1075.70 1107.56 1127.22 1198.14 1245.42 1383.03 1414.55 1424.40 1459.09 1469.70 1493.21 1497.88 1554.49 1556.97 1849.31 1851.62 1862.04 1878.44 2083.34 2101.16 2219.57 2240.11 2267.01 2359.38 4509.49 4514.09 4528.66 4534.34 4542.38 4550.46 4641.24 4642.81 4657.53 4662.95 Zero-point correction= 0.140773 (Hartree/Particle) Thermal correction to Energy= 0.147106 Thermal correction to Enthalpy= 0.148050 Thermal correction to Gibbs Free Energy= 0.111362 Sum of electronic and zero-point Energies= -234.402318 Sum of electronic and thermal Energies= -234.395985 Sum of electronic and thermal Enthalpies= -234.395041 Sum of electronic and thermal Free Energies= -234.431729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.310 24.505 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.587 Vibrational 90.533 18.543 11.500 Vibration 1 0.613 1.919 2.876 Vibration 2 0.669 1.743 1.651 Vibration 3 0.720 1.596 1.213 Vibration 4 0.754 1.501 1.017 Vibration 5 0.767 1.467 0.958 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.598629D-51 -51.222842 -117.944953 Total V=0 0.337354D+14 13.528086 31.149568 Vib (Bot) 0.142006D-63 -63.847693 -147.014746 Vib (Bot) 1 0.151041D+01 0.179094 0.412379 Vib (Bot) 2 0.741642D+00 -0.129805 -0.298888 Vib (Bot) 3 0.546564D+00 -0.262359 -0.604103 Vib (Bot) 4 0.467109D+00 -0.330582 -0.761193 Vib (Bot) 5 0.443720D+00 -0.352891 -0.812562 Vib (Bot) 6 0.439803D+00 -0.356742 -0.821428 Vib (Bot) 7 0.396335D+00 -0.401938 -0.925496 Vib (V=0) 0.800266D+01 0.903234 2.079774 Vib (V=0) 1 0.209101D+01 0.320357 0.737649 Vib (V=0) 2 0.139445D+01 0.144402 0.332497 Vib (V=0) 3 0.124076D+01 0.093690 0.215728 Vib (V=0) 4 0.118424D+01 0.073441 0.169105 Vib (V=0) 5 0.116850D+01 0.067627 0.155718 Vib (V=0) 6 0.116590D+01 0.066662 0.153496 Vib (V=0) 7 0.113803D+01 0.056153 0.129298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144229D+06 5.159054 11.879160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193672 0.000253327 0.000123331 2 6 0.000247310 -0.000029392 -0.000236489 3 6 -0.000109935 -0.000255051 0.000073313 4 6 0.000113430 -0.000260557 0.000051725 5 6 -0.000212547 -0.000056195 -0.000226183 6 6 0.000157710 0.000274591 0.000115410 7 1 0.000083117 0.000058544 -0.000013411 8 1 -0.000047775 0.000027344 0.000053373 9 1 0.000049880 0.000023476 0.000054046 10 1 0.000038629 -0.000006033 -0.000001046 11 1 -0.000085186 0.000057485 -0.000017002 12 1 -0.000030353 -0.000015735 -0.000004220 13 1 0.000011147 -0.000057161 0.000019303 14 1 0.000115066 0.000020765 -0.000009577 15 1 -0.000115159 0.000026097 -0.000006529 16 1 -0.000021661 -0.000061505 0.000023956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274591 RMS 0.000119560 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 --- -0.11759 0.00152 0.01007 0.01020 0.01231 Eigenvalues --- 0.01239 0.01587 0.01697 0.02786 0.02869 Eigenvalues --- 0.03301 0.03491 0.03542 0.04672 0.05038 Eigenvalues --- 0.06890 0.07030 0.07820 0.07992 0.08414 Eigenvalues --- 0.08821 0.12751 0.14291 0.15693 0.15957 Eigenvalues --- 0.16074 0.20230 0.20614 0.28409 0.30162 Eigenvalues --- 0.42211 0.48865 0.61693 0.63509 0.80007 Eigenvalues --- 0.91209 0.93027 0.93314 1.06733 1.11578 Eigenvalues --- 1.12777 1.25304 Eigenvalue 1 is -1.18D-01 should be greater than 0.000000 Eigenvector: X4 X3 X6 X1 Y5 1 0.48849 -0.48844 -0.48809 0.48803 -0.06665 Y2 X7 X16 X13 X11 1 -0.06661 0.06304 0.06301 -0.06288 -0.06287 Angle between quadratic step and forces= 58.46 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000062 -0.000063 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.08247 -0.00019 0.00000 -0.00319 -0.00318 -2.08565 Y1 2.30505 0.00025 0.00000 0.00032 0.00025 2.30530 Z1 0.33342 0.00012 0.00000 0.00134 0.00127 0.33469 X2 -2.70047 0.00025 0.00000 0.00097 0.00097 -2.69949 Y2 -0.00039 -0.00003 0.00000 0.00014 0.00008 -0.00031 Z2 -0.77726 -0.00024 0.00000 -0.00082 -0.00088 -0.77815 X3 -2.08245 -0.00011 0.00000 -0.00208 -0.00206 -2.08451 Y3 -2.30514 -0.00026 0.00000 -0.00092 -0.00098 -2.30612 Z3 0.33507 0.00007 0.00000 -0.00076 -0.00082 0.33424 X4 2.08312 0.00011 0.00000 0.00197 0.00198 2.08511 Y4 -2.30490 -0.00026 0.00000 -0.00068 -0.00074 -2.30564 Z4 0.33371 0.00005 0.00000 0.00043 0.00037 0.33408 X5 2.70011 -0.00021 0.00000 -0.00066 -0.00066 2.69946 Y5 0.00064 -0.00006 0.00000 -0.00027 -0.00033 0.00032 Z5 -0.77759 -0.00023 0.00000 -0.00070 -0.00076 -0.77835 X6 2.08209 0.00016 0.00000 0.00307 0.00307 2.08517 Y6 2.30512 0.00027 0.00000 0.00073 0.00067 2.30578 Z6 0.33477 0.00012 0.00000 -0.00018 -0.00024 0.33453 X7 -2.51165 0.00008 0.00000 0.00056 0.00056 -2.51108 Y7 4.05580 0.00006 0.00000 0.00127 0.00121 4.05701 Z7 -0.65145 -0.00001 0.00000 0.00143 0.00136 -0.65008 X8 -3.05210 -0.00005 0.00000 0.00009 0.00010 -3.05200 Y8 -0.00148 0.00003 0.00000 0.00135 0.00129 -0.00019 Z8 -2.80915 0.00005 0.00000 -0.00050 -0.00056 -2.80972 X9 3.05128 0.00005 0.00000 0.00051 0.00052 3.05180 Y9 0.00092 0.00002 0.00000 -0.00034 -0.00040 0.00052 Z9 -2.80956 0.00005 0.00000 -0.00033 -0.00039 -2.80995 X10 2.09959 0.00004 0.00000 0.00345 0.00345 2.10304 Y10 2.45566 -0.00001 0.00000 0.00129 0.00123 2.45690 Z10 2.38305 0.00000 0.00000 -0.00027 -0.00033 2.38272 X11 2.51135 -0.00009 0.00000 -0.00124 -0.00124 2.51011 Y11 4.05682 0.00006 0.00000 0.00084 0.00078 4.05760 Z11 -0.64835 -0.00002 0.00000 -0.00186 -0.00192 -0.65027 X12 -2.10083 -0.00003 0.00000 -0.00259 -0.00258 -2.10341 Y12 2.45761 -0.00002 0.00000 -0.00114 -0.00120 2.45641 Z12 2.38155 0.00000 0.00000 0.00139 0.00133 2.38288 X13 -2.50845 0.00001 0.00000 -0.00161 -0.00160 -2.51005 Y13 -4.05627 -0.00006 0.00000 -0.00133 -0.00140 -4.05767 Z13 -0.65050 0.00002 0.00000 -0.00027 -0.00033 -0.65083 X14 -2.10466 0.00012 0.00000 0.00175 0.00176 -2.10290 Y14 -2.45749 0.00002 0.00000 -0.00004 -0.00011 -2.45760 Z14 2.38325 -0.00001 0.00000 -0.00077 -0.00084 2.38241 X15 2.10656 -0.00012 0.00000 -0.00288 -0.00286 2.10370 Y15 -2.45864 0.00003 0.00000 0.00158 0.00152 -2.45712 Z15 2.38176 -0.00001 0.00000 0.00056 0.00049 2.38225 X16 2.50922 -0.00002 0.00000 0.00174 0.00176 2.51098 Y16 -4.05521 -0.00006 0.00000 -0.00181 -0.00187 -4.05708 Z16 -0.65328 0.00002 0.00000 0.00232 0.00225 -0.65103 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.003455 0.001800 NO RMS Displacement 0.001454 0.001200 NO Predicted change in Energy=-2.194583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP87|Freq|RB3LYP|6-31G(d)|C6H10|NY210|26-Oct-2012|0||# freq b3lyp/6-31g(d)||boat_631g_frequency||0,1|C,-1.10199544,1.2197792, 0.1764359|C,-1.4290257,-0.00020483,-0.41130905|C,-1.10198462,-1.219828 67,0.17731063|C,1.10234153,-1.21970013,0.17659281|C,1.42883917,0.00034 077,-0.41148373|C,1.10179697,1.21981503,0.17715323|H,-1.32910586,2.146 23946,-0.34472993|H,-1.61509918,-0.00078171,-1.4865391|H,1.61466971,0. 00048577,-1.48675256|H,1.11105374,1.29947991,1.26105596|H,1.32894722,2 .14677543,-0.34309318|H,-1.11171065,1.30051185,1.26026027|H,-1.3274162 5,-2.14648619,-0.34422898|H,-1.1137369,-1.30044907,1.26115975|H,1.1147 4295,-1.30105784,1.26037084|H,1.32782376,-2.14592589,-0.34570181||Vers 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Kearns Job cpu time: 0 days 0 hours 6 minutes 3.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 16:25:50 2012.