Entering Link 1 = C:\G09W\l1.exe PID= 1152. 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\xt810\Desktop\boat&chair\guess_ts_frozen_opt_631G_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; ---------------------------- guess_ts_frozen_opt_631G_fre ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07825 1.22088 0.2535 C 1.46354 0.00118 -0.29708 H 1.38416 2.15171 -0.21811 H 0.89591 1.29383 1.32185 C 1.0686 -1.22104 0.2524 H 1.82661 0.00073 -1.32561 H 1.37987 -2.15115 -0.21738 H 0.89907 -1.29337 1.32314 C -1.06783 -1.22163 -0.25244 C -1.46348 0.00033 0.29709 H -1.37849 -2.15192 0.21738 H -0.89787 -1.29393 -1.32312 C -1.07913 1.2203 -0.25347 H -1.82684 -0.00056 1.32553 H -1.38532 2.15102 0.21817 H -0.89672 1.29355 -1.32181 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 1.078249 1.220882 0.253501 2 6 0 1.463537 0.001175 -0.297079 3 1 0 1.384159 2.151709 -0.218111 4 1 0 0.895913 1.293829 1.321852 5 6 0 1.068597 -1.221042 0.252401 6 1 0 1.826610 0.000728 -1.325614 7 1 0 1.379869 -2.151150 -0.217383 8 1 0 0.899074 -1.293372 1.323142 9 6 0 -1.067834 -1.221630 -0.252443 10 6 0 -1.463483 0.000325 0.297087 11 1 0 -1.378493 -2.151920 0.217378 12 1 0 -0.897875 -1.293927 -1.323116 13 6 0 -1.079127 1.220303 -0.253474 14 1 0 -1.826841 -0.000558 1.325526 15 1 0 -1.385324 2.151024 0.218168 16 1 0 -0.896724 1.293552 -1.321809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392577 0.000000 3 H 1.087400 2.153447 0.000000 4 H 1.086251 2.148043 1.829161 0.000000 5 C 2.441943 1.397040 3.420002 2.738270 0.000000 6 H 2.131297 1.090737 2.459481 3.089885 2.134816 7 H 3.418085 2.155425 4.302861 3.804121 1.087515 8 H 2.738194 2.149322 3.805174 2.587203 1.086488 9 C 3.290519 2.811598 4.170476 3.558404 2.195269 10 C 2.819939 2.986717 3.605960 2.879244 2.811612 11 H 4.172850 3.602447 5.132555 4.273871 2.618398 12 H 3.565817 2.882067 4.277981 4.112179 2.520828 13 C 2.216144 2.820162 2.633732 2.527418 3.290713 14 H 3.328768 3.668710 4.162402 3.014770 3.320352 15 H 2.633553 3.606014 2.803636 2.675246 4.170579 16 H 2.527330 2.879434 2.675259 3.194134 3.558624 6 7 8 9 10 6 H 0.000000 7 H 2.461368 0.000000 8 H 3.090458 1.827612 0.000000 9 C 3.320191 2.618490 2.521179 0.000000 10 C 3.668497 3.602523 2.882380 1.397031 0.000000 11 H 4.157813 2.792414 2.673412 1.087511 2.155398 12 H 3.016448 2.673124 3.198704 1.086487 2.149432 13 C 3.328687 4.173088 3.566169 2.441960 1.392549 14 H 4.514006 4.157956 3.016950 2.134735 1.090741 15 H 4.162158 5.132708 4.278236 3.420098 2.153565 16 H 3.014624 4.274178 4.112521 2.738423 2.148132 11 12 13 14 15 11 H 0.000000 12 H 1.827640 0.000000 13 C 3.418071 2.738310 0.000000 14 H 2.461172 3.090483 2.131389 0.000000 15 H 4.302950 3.805371 1.087402 2.459773 0.000000 16 H 3.804270 2.587479 1.086267 3.090019 1.829075 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 1.078249 -1.220882 -0.253501 2 6 0 1.463537 -0.001175 0.297079 3 1 0 1.384159 -2.151709 0.218111 4 1 0 0.895913 -1.293829 -1.321852 5 6 0 1.068597 1.221042 -0.252401 6 1 0 1.826610 -0.000728 1.325614 7 1 0 1.379869 2.151150 0.217383 8 1 0 0.899074 1.293372 -1.323142 9 6 0 -1.067834 1.221630 0.252443 10 6 0 -1.463483 -0.000325 -0.297087 11 1 0 -1.378493 2.151920 -0.217378 12 1 0 -0.897875 1.293927 1.323116 13 6 0 -1.079127 -1.220303 0.253474 14 1 0 -1.826841 0.000558 -1.325526 15 1 0 -1.385324 -2.151024 -0.218168 16 1 0 -0.896724 -1.293552 1.321809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4755306 3.6005657 2.2830012 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 225.4940523625 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553958419 A.U. after 13 cycles Convg = 0.2170D-08 -V/T = 2.0104 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= 1.12D+02 8.26D+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= 1.18D+01 7.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-01 7.87D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-04 2.73D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.68D-08 7.92D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.38D-11 1.46D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-14 2.17D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 69.68 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 -- -10.18569 -10.18569 -10.18483 -10.18482 -10.17329 Alpha occ. eigenvalues -- -10.17328 -0.79598 -0.75680 -0.68431 -0.63811 Alpha occ. eigenvalues -- -0.55029 -0.54201 -0.46849 -0.45571 -0.42884 Alpha occ. eigenvalues -- -0.40824 -0.37292 -0.35848 -0.35433 -0.34979 Alpha occ. eigenvalues -- -0.33804 -0.22781 -0.21591 Alpha virt. eigenvalues -- 0.00953 0.01447 0.10826 0.11177 0.12446 Alpha virt. eigenvalues -- 0.13315 0.14859 0.15321 0.18943 0.19016 Alpha virt. eigenvalues -- 0.20030 0.20117 0.22324 0.31426 0.31661 Alpha virt. eigenvalues -- 0.36390 0.36856 0.50292 0.50373 0.51053 Alpha virt. eigenvalues -- 0.51819 0.56344 0.57592 0.60629 0.63915 Alpha virt. eigenvalues -- 0.64764 0.65960 0.66513 0.68519 0.72016 Alpha virt. eigenvalues -- 0.78969 0.82013 0.82598 0.84997 0.86433 Alpha virt. eigenvalues -- 0.86645 0.87568 0.90034 0.93218 0.95014 Alpha virt. eigenvalues -- 0.96219 0.97101 0.97644 1.09066 1.09792 Alpha virt. eigenvalues -- 1.16475 1.18871 1.20231 1.35496 1.36806 Alpha virt. eigenvalues -- 1.40278 1.50841 1.54039 1.57522 1.70381 Alpha virt. eigenvalues -- 1.72264 1.76425 1.77874 1.79652 1.87679 Alpha virt. eigenvalues -- 1.99266 1.99531 2.03322 2.03552 2.05620 Alpha virt. eigenvalues -- 2.06678 2.14672 2.22086 2.25407 2.27407 Alpha virt. eigenvalues -- 2.27576 2.29145 2.31501 2.50793 2.54368 Alpha virt. eigenvalues -- 2.56400 2.56525 2.75908 2.81092 2.86438 Alpha virt. eigenvalues -- 2.89077 4.15159 4.25574 4.27990 4.37984 Alpha virt. eigenvalues -- 4.40273 4.49492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080982 0.566821 0.362046 0.372996 -0.045105 -0.053521 2 C 0.566821 4.743639 -0.027424 -0.034172 0.558210 0.375283 3 H 0.362046 -0.027424 0.571847 -0.042220 0.005163 -0.007019 4 H 0.372996 -0.034172 -0.042220 0.568550 -0.009117 0.005656 5 C -0.045105 0.558210 0.005163 -0.009117 5.082960 -0.053700 6 H -0.053521 0.375283 -0.007019 0.005656 -0.053700 0.618118 7 H 0.005143 -0.027417 -0.000202 -0.000052 0.361903 -0.006907 8 H -0.009034 -0.034130 -0.000055 0.005201 0.372733 0.005622 9 C -0.018530 -0.024937 0.000368 0.000022 0.122865 -0.000729 10 C -0.024245 -0.033321 0.001000 -0.003759 -0.024925 -0.000193 11 H 0.000378 0.001050 -0.000001 -0.000028 -0.006077 -0.000026 12 H 0.000027 -0.003793 -0.000027 0.000059 -0.012927 0.001084 13 C 0.113256 -0.024237 -0.005274 -0.012249 -0.018525 -0.000770 14 H -0.000770 -0.000192 -0.000024 0.001070 -0.000729 0.000020 15 H -0.005271 0.001000 -0.000223 -0.001097 0.000368 -0.000024 16 H -0.012245 -0.003759 -0.001097 0.001247 0.000022 0.001070 7 8 9 10 11 12 1 C 0.005143 -0.009034 -0.018530 -0.024245 0.000378 0.000027 2 C -0.027417 -0.034130 -0.024937 -0.033321 0.001050 -0.003793 3 H -0.000202 -0.000055 0.000368 0.001000 -0.000001 -0.000027 4 H -0.000052 0.005201 0.000022 -0.003759 -0.000028 0.000059 5 C 0.361903 0.372733 0.122865 -0.024925 -0.006077 -0.012927 6 H -0.006907 0.005622 -0.000729 -0.000193 -0.000026 0.001084 7 H 0.572102 -0.041966 -0.006079 0.001050 -0.000212 -0.001123 8 H -0.041966 0.568900 -0.012918 -0.003791 -0.001123 0.001306 9 C -0.006079 -0.012918 5.082935 0.558220 0.361904 0.372739 10 C 0.001050 -0.003791 0.558220 4.743546 -0.027413 -0.034129 11 H -0.000212 -0.001123 0.361904 -0.027413 0.572090 -0.041963 12 H -0.001123 0.001306 0.372739 -0.034129 -0.041963 0.568886 13 C 0.000378 0.000027 -0.045096 0.566827 0.005143 -0.009029 14 H -0.000026 0.001082 -0.053700 0.375282 -0.006908 0.005621 15 H -0.000001 -0.000026 0.005162 -0.027415 -0.000202 -0.000055 16 H -0.000028 0.000059 -0.009116 -0.034160 -0.000051 0.005198 13 14 15 16 1 C 0.113256 -0.000770 -0.005271 -0.012245 2 C -0.024237 -0.000192 0.001000 -0.003759 3 H -0.005274 -0.000024 -0.000223 -0.001097 4 H -0.012249 0.001070 -0.001097 0.001247 5 C -0.018525 -0.000729 0.000368 0.000022 6 H -0.000770 0.000020 -0.000024 0.001070 7 H 0.000378 -0.000026 -0.000001 -0.000028 8 H 0.000027 0.001082 -0.000026 0.000059 9 C -0.045096 -0.053700 0.005162 -0.009116 10 C 0.566827 0.375282 -0.027415 -0.034160 11 H 0.005143 -0.006908 -0.000202 -0.000051 12 H -0.009029 0.005621 -0.000055 0.005198 13 C 5.080960 -0.053513 0.362048 0.372996 14 H -0.053513 0.618097 -0.007016 0.005653 15 H 0.362048 -0.007016 0.571830 -0.042233 16 H 0.372996 0.005653 -0.042233 0.568537 Mulliken atomic charges: 1 1 C -0.332927 2 C -0.032621 3 H 0.143139 4 H 0.147892 5 C -0.333119 6 H 0.116037 7 H 0.143435 8 H 0.148112 9 C -0.333111 10 C -0.032575 11 H 0.143440 12 H 0.148126 13 C -0.332942 14 H 0.116052 15 H 0.143155 16 H 0.147906 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041895 2 C 0.083417 5 C -0.041572 9 C -0.041546 10 C 0.083477 13 C -0.041882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.083506 2 C -0.128833 3 H -0.001578 4 H -0.019020 5 C 0.088116 6 H 0.002473 7 H -0.004240 8 H -0.020450 9 C 0.088015 10 C -0.128739 11 H -0.004214 12 H -0.020409 13 C 0.083441 14 H 0.002475 15 H -0.001547 16 H -0.018996 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062908 2 C -0.126360 3 H 0.000000 4 H 0.000000 5 C 0.063427 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.063392 10 C -0.126264 11 H 0.000000 12 H 0.000000 13 C 0.062897 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 602.8561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0056 Z= 0.0000 Tot= 0.0056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9427 YY= -35.5206 ZZ= -36.0958 XY= 0.0020 XZ= 1.7085 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0897 YY= 2.3325 ZZ= 1.7572 XY= 0.0020 XZ= 1.7085 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0691 ZZZ= 0.0000 XYY= -0.0002 XXY= 0.0717 XXZ= -0.0019 XZZ= 0.0002 YZZ= -0.0037 YYZ= 0.0007 XYZ= -0.0252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.9779 YYYY= -319.3243 ZZZZ= -92.4126 XXXY= 0.0136 XXXZ= 11.3566 YYYX= 0.0048 YYYZ= -0.0044 ZZZX= 1.5184 ZZZY= -0.0015 XXYY= -117.7728 XXZZ= -79.8336 YYZZ= -70.7365 XXYZ= -0.0033 YYXZ= 3.7672 ZZXY= 0.0007 N-N= 2.254940523625D+02 E-N=-9.930997998405D+02 KE= 2.321283211376D+02 Exact polarizability: 74.533 0.004 80.197 3.832 -0.002 54.309 Approx polarizability: 129.565 0.007 135.557 6.792 -0.004 80.497 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 --- -520.9934 -11.3548 -0.0005 -0.0005 0.0009 32.7015 Low frequencies --- 46.3538 179.0689 200.9461 ****** 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 -- -520.9934 179.0282 200.9393 Red. masses -- 10.0141 2.2764 7.0029 Frc consts -- 1.6015 0.0430 0.1666 IR Inten -- 0.5960 0.7721 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 0.03 -0.07 0.04 -0.03 0.16 0.35 -0.01 -0.07 2 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.15 0.00 0.00 3 1 0.20 -0.01 -0.01 0.02 0.05 0.33 0.27 -0.01 -0.03 4 1 -0.09 0.02 0.03 0.15 -0.20 0.15 0.17 0.01 -0.03 5 6 -0.45 0.03 0.07 -0.03 -0.03 -0.16 0.34 0.01 -0.05 6 1 0.01 -0.02 0.00 0.00 0.22 0.00 0.16 -0.01 -0.01 7 1 -0.19 -0.01 0.00 -0.01 0.05 -0.33 0.25 0.01 0.00 8 1 0.08 0.02 -0.02 -0.15 -0.20 -0.15 0.18 0.00 -0.02 9 6 0.45 0.03 -0.07 0.03 -0.03 0.16 -0.34 0.01 0.05 10 6 0.00 -0.06 0.00 0.00 0.06 0.00 -0.15 0.00 0.00 11 1 0.19 -0.01 0.00 0.01 0.05 0.33 -0.25 0.01 0.00 12 1 -0.08 0.02 0.02 0.15 -0.20 0.15 -0.18 0.00 0.02 13 6 -0.44 0.03 0.07 -0.04 -0.03 -0.16 -0.35 -0.01 0.07 14 1 -0.01 -0.02 0.00 0.00 0.22 0.00 -0.16 -0.01 0.01 15 1 -0.20 -0.01 0.01 -0.02 0.05 -0.33 -0.27 -0.01 0.03 16 1 0.09 0.02 -0.03 -0.15 -0.20 -0.15 -0.17 0.01 0.03 4 5 6 A A A Frequencies -- 339.8658 358.9007 438.2378 Red. masses -- 4.2675 1.9152 1.9265 Frc consts -- 0.2904 0.1453 0.2180 IR Inten -- 0.0319 3.6948 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 0.04 -0.05 -0.04 0.05 -0.01 -0.08 0.08 2 6 0.01 0.12 -0.01 0.11 0.00 -0.12 0.07 0.00 -0.11 3 1 -0.19 0.13 -0.03 0.05 0.01 0.08 0.06 0.03 0.26 4 1 -0.28 0.21 0.05 -0.25 -0.16 0.10 -0.04 -0.31 0.10 5 6 0.19 0.16 -0.03 -0.06 0.03 0.06 -0.01 0.07 0.08 6 1 0.04 0.10 -0.02 0.44 0.00 -0.23 0.26 0.00 -0.17 7 1 0.18 0.13 0.04 0.03 -0.02 0.08 0.05 -0.03 0.26 8 1 0.24 0.22 -0.03 -0.26 0.15 0.10 -0.03 0.32 0.10 9 6 0.19 -0.16 -0.03 -0.06 -0.03 0.06 0.01 0.07 -0.08 10 6 0.01 -0.12 -0.01 0.11 0.00 -0.12 -0.07 0.00 0.11 11 1 0.18 -0.13 0.04 0.03 0.02 0.08 -0.05 -0.03 -0.26 12 1 0.24 -0.22 -0.03 -0.26 -0.14 0.10 0.03 0.32 -0.10 13 6 -0.20 -0.16 0.04 -0.05 0.04 0.05 0.01 -0.08 -0.08 14 1 0.04 -0.10 -0.02 0.44 0.00 -0.23 -0.26 0.00 0.17 15 1 -0.19 -0.13 -0.03 0.05 -0.01 0.08 -0.06 0.03 -0.26 16 1 -0.28 -0.21 0.05 -0.25 0.16 0.10 0.04 -0.31 -0.10 7 8 9 A A A Frequencies -- 448.9260 458.4865 747.7522 Red. masses -- 1.6558 2.4318 1.3543 Frc consts -- 0.1966 0.3012 0.4462 IR Inten -- 1.0383 0.0028 0.0107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.02 -0.04 0.07 0.05 0.00 -0.03 0.02 2 6 0.08 0.00 0.08 0.21 0.00 0.06 -0.11 0.00 0.04 3 1 -0.01 -0.04 -0.27 -0.03 -0.02 -0.14 0.35 0.00 -0.15 4 1 -0.16 0.32 -0.01 -0.15 0.24 0.06 -0.20 0.05 0.06 5 6 -0.04 -0.08 -0.02 -0.04 -0.07 0.05 0.01 0.03 0.02 6 1 0.25 0.00 0.02 0.48 0.00 -0.04 0.34 0.00 -0.12 7 1 -0.01 0.03 -0.27 -0.04 0.02 -0.14 0.33 0.00 -0.14 8 1 -0.16 -0.33 -0.01 -0.13 -0.24 0.06 -0.17 -0.05 0.05 9 6 -0.04 0.08 -0.02 0.04 -0.07 -0.05 -0.01 0.03 -0.02 10 6 0.08 0.00 0.08 -0.21 0.00 -0.06 0.11 0.00 -0.04 11 1 -0.01 -0.03 -0.27 0.04 0.02 0.14 -0.33 0.00 0.14 12 1 -0.16 0.33 -0.01 0.13 -0.24 -0.06 0.17 -0.05 -0.05 13 6 -0.04 -0.08 -0.02 0.04 0.07 -0.05 0.00 -0.03 -0.02 14 1 0.25 0.00 0.02 -0.48 0.00 0.04 -0.34 0.00 0.12 15 1 -0.01 0.04 -0.27 0.03 -0.02 0.14 -0.35 0.00 0.15 16 1 -0.16 -0.32 -0.01 0.15 0.24 -0.06 0.20 0.05 -0.06 10 11 12 A A A Frequencies -- 750.6769 780.6438 809.7097 Red. masses -- 1.5112 1.0935 1.0731 Frc consts -- 0.5017 0.3926 0.4145 IR Inten -- 52.1513 0.1635 26.5000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 0.01 -0.02 0.03 0.01 0.03 0.00 2 6 0.13 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.04 0.00 3 1 -0.41 -0.01 0.15 0.23 -0.07 -0.21 -0.44 -0.03 0.16 4 1 0.20 -0.04 -0.05 -0.30 0.14 0.08 -0.16 -0.04 0.03 5 6 -0.04 -0.03 0.00 -0.02 -0.02 -0.04 -0.01 0.03 0.01 6 1 -0.26 0.00 0.12 -0.01 0.03 0.01 0.00 -0.09 0.00 7 1 -0.35 0.02 0.11 -0.28 -0.07 0.23 0.43 -0.03 -0.17 8 1 0.13 0.02 -0.03 0.34 0.14 -0.08 0.15 -0.04 -0.03 9 6 -0.04 0.03 0.00 -0.02 0.02 -0.04 0.01 0.03 -0.01 10 6 0.14 0.00 -0.02 0.01 0.01 0.00 0.00 -0.04 0.00 11 1 -0.36 -0.02 0.11 -0.28 0.07 0.23 -0.43 -0.03 0.17 12 1 0.13 -0.02 -0.03 0.34 -0.14 -0.08 -0.15 -0.04 0.03 13 6 -0.04 -0.03 -0.01 0.01 0.02 0.03 -0.01 0.03 0.00 14 1 -0.26 0.00 0.12 -0.01 -0.03 0.01 0.00 -0.09 0.00 15 1 -0.41 0.01 0.15 0.23 0.07 -0.21 0.44 -0.03 -0.16 16 1 0.20 0.04 -0.05 -0.30 -0.13 0.08 0.16 -0.04 -0.03 13 14 15 A A A Frequencies -- 879.9189 952.9290 969.2322 Red. masses -- 1.1949 1.2069 1.0898 Frc consts -- 0.5451 0.6457 0.6032 IR Inten -- 1.7108 0.0282 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.04 -0.02 0.02 -0.02 0.02 -0.04 2 6 0.00 -0.01 0.00 0.06 0.00 -0.02 0.00 0.00 0.00 3 1 0.05 -0.09 -0.15 0.33 0.02 -0.14 0.22 0.19 0.15 4 1 -0.40 0.17 0.13 0.28 0.05 -0.05 -0.16 -0.29 0.01 5 6 0.00 -0.01 -0.07 -0.04 0.02 0.01 0.02 0.01 0.04 6 1 -0.01 0.11 0.00 -0.21 0.01 0.08 -0.01 -0.26 0.00 7 1 -0.09 -0.09 0.16 0.35 -0.04 -0.12 -0.22 0.18 -0.14 8 1 0.39 0.17 -0.12 0.29 -0.02 -0.06 0.17 -0.29 -0.01 9 6 0.00 -0.01 0.07 0.04 0.02 -0.01 0.02 -0.01 0.04 10 6 0.00 -0.01 0.00 -0.06 0.00 0.02 0.00 0.00 0.00 11 1 0.09 -0.09 -0.16 -0.35 -0.04 0.12 -0.22 -0.18 -0.14 12 1 -0.39 0.18 0.12 -0.29 -0.02 0.06 0.17 0.29 -0.01 13 6 0.00 0.00 -0.06 0.04 -0.02 -0.02 -0.02 -0.02 -0.04 14 1 0.01 0.11 0.00 0.21 0.01 -0.08 -0.01 0.26 0.00 15 1 -0.05 -0.09 0.15 -0.33 0.02 0.14 0.22 -0.19 0.15 16 1 0.40 0.17 -0.13 -0.28 0.05 0.05 -0.16 0.29 0.01 16 17 18 A A A Frequencies -- 974.8302 998.8169 1010.5735 Red. masses -- 1.0565 1.1913 1.3552 Frc consts -- 0.5916 0.7002 0.8154 IR Inten -- 0.5070 32.6540 6.1972 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.02 0.02 -0.03 0.07 -0.06 -0.02 2 6 0.00 0.00 0.00 -0.06 0.00 0.05 -0.01 0.00 0.02 3 1 -0.20 -0.17 -0.14 -0.25 0.02 0.15 -0.35 -0.20 -0.04 4 1 0.24 0.27 -0.04 0.11 -0.06 -0.04 -0.40 0.01 0.07 5 6 -0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.04 0.07 -0.01 6 1 0.02 0.23 -0.01 0.52 0.00 -0.17 -0.06 -0.01 0.04 7 1 0.18 -0.16 0.14 -0.21 -0.03 0.13 -0.21 0.19 -0.09 8 1 -0.26 0.27 0.04 0.15 0.04 -0.04 -0.24 -0.04 0.03 9 6 0.01 -0.02 0.02 0.01 0.02 -0.02 0.04 -0.07 -0.01 10 6 0.00 0.00 0.00 -0.06 0.00 0.05 -0.01 0.00 0.02 11 1 -0.18 -0.16 -0.14 -0.20 0.03 0.13 -0.21 -0.19 -0.09 12 1 0.26 0.27 -0.04 0.15 -0.04 -0.04 -0.24 0.04 0.03 13 6 -0.02 -0.02 -0.02 0.02 -0.02 -0.03 0.07 0.06 -0.02 14 1 -0.02 0.22 0.01 0.52 0.00 -0.16 -0.06 0.01 0.04 15 1 0.20 -0.17 0.14 -0.25 -0.02 0.15 -0.35 0.20 -0.04 16 1 -0.24 0.27 0.04 0.11 0.06 -0.04 -0.40 -0.01 0.07 19 20 21 A A A Frequencies -- 1023.3722 1026.0564 1078.3571 Red. masses -- 1.2526 1.5009 1.6190 Frc consts -- 0.7729 0.9310 1.1092 IR Inten -- 0.0245 0.0051 0.3055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.02 0.01 -0.10 0.02 0.04 0.12 -0.01 2 6 0.00 -0.01 0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 3 1 0.26 0.00 -0.11 -0.06 -0.24 -0.20 0.05 0.26 0.24 4 1 0.28 0.04 -0.05 -0.25 0.08 0.05 -0.36 -0.12 0.09 5 6 0.08 0.00 -0.02 0.01 0.10 0.02 0.05 -0.12 -0.02 6 1 0.03 0.03 0.00 -0.33 0.00 0.14 -0.23 0.01 0.05 7 1 -0.41 0.10 0.08 -0.08 0.24 -0.20 0.02 -0.26 0.25 8 1 -0.37 0.03 0.06 -0.25 -0.08 0.05 -0.40 0.13 0.09 9 6 0.08 0.00 -0.02 -0.01 0.10 -0.02 0.04 0.09 -0.02 10 6 0.00 0.01 0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 11 1 -0.41 -0.10 0.08 0.08 0.24 0.20 -0.07 0.18 0.21 12 1 -0.37 -0.03 0.06 0.26 -0.08 -0.05 -0.26 -0.10 0.05 13 6 -0.06 0.03 0.02 -0.01 -0.10 -0.02 0.04 -0.09 -0.02 14 1 0.03 -0.03 0.00 0.33 0.00 -0.14 -0.06 -0.01 0.00 15 1 0.26 0.00 -0.11 0.06 -0.24 0.20 -0.03 -0.18 0.20 16 1 0.28 -0.04 -0.05 0.25 0.08 -0.05 -0.22 0.10 0.05 22 23 24 A A A Frequencies -- 1078.3889 1267.7589 1281.3308 Red. masses -- 1.2959 1.4455 2.0839 Frc consts -- 0.8879 1.3688 2.0158 IR Inten -- 0.0259 0.7449 0.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 0.01 -0.04 -0.04 0.03 0.04 0.10 2 6 -0.02 0.00 0.03 -0.01 0.09 -0.03 -0.07 -0.02 -0.16 3 1 -0.17 -0.12 -0.05 -0.09 -0.08 -0.04 -0.06 -0.03 0.00 4 1 0.24 0.02 -0.07 -0.10 -0.13 -0.02 0.13 0.47 0.06 5 6 0.00 0.05 -0.02 0.00 -0.05 0.07 0.03 -0.02 0.07 6 1 0.33 0.00 -0.09 -0.01 0.58 -0.03 -0.05 -0.16 -0.17 7 1 -0.19 0.13 -0.05 0.06 -0.05 0.03 -0.10 0.06 -0.02 8 1 0.24 -0.03 -0.07 0.15 -0.27 0.04 0.08 -0.36 0.04 9 6 0.02 0.09 0.01 0.00 -0.05 -0.07 -0.03 -0.02 -0.07 10 6 0.01 0.00 -0.04 0.01 0.09 0.03 0.07 -0.02 0.16 11 1 0.19 0.21 0.14 -0.06 -0.05 -0.03 0.10 0.06 0.02 12 1 -0.36 -0.07 0.10 -0.15 -0.27 -0.04 -0.08 -0.36 -0.04 13 6 0.02 -0.09 0.01 -0.01 -0.04 0.04 -0.03 0.04 -0.10 14 1 -0.38 -0.01 0.10 0.01 0.58 0.03 0.05 -0.16 0.17 15 1 0.18 -0.21 0.13 0.09 -0.08 0.04 0.06 -0.03 0.00 16 1 -0.35 0.06 0.10 0.10 -0.13 0.02 -0.13 0.47 -0.06 25 26 27 A A A Frequencies -- 1295.9962 1303.4390 1445.6348 Red. masses -- 2.0415 1.2937 1.3338 Frc consts -- 2.0203 1.2950 1.6423 IR Inten -- 1.4766 0.1238 2.9332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.06 -0.03 -0.04 -0.07 0.02 -0.01 0.02 2 6 0.07 -0.02 0.15 0.02 0.05 0.03 0.00 0.11 0.00 3 1 0.12 0.04 -0.01 0.05 -0.02 -0.05 -0.10 -0.20 -0.27 4 1 -0.06 -0.33 -0.04 -0.09 -0.28 -0.05 0.02 -0.22 0.03 5 6 -0.05 0.05 -0.09 0.01 -0.03 0.03 -0.02 -0.01 -0.02 6 1 0.04 -0.21 0.17 0.01 0.62 0.04 0.00 -0.40 0.00 7 1 0.14 -0.03 -0.04 0.01 -0.02 0.03 0.09 -0.20 0.26 8 1 -0.11 0.46 -0.06 0.05 -0.10 0.02 -0.02 -0.20 -0.03 9 6 -0.05 -0.05 -0.09 0.01 0.03 0.03 0.02 -0.01 0.02 10 6 0.07 0.02 0.15 0.02 -0.05 0.03 0.00 0.11 0.00 11 1 0.14 0.03 -0.04 0.01 0.02 0.03 -0.09 -0.20 -0.26 12 1 -0.11 -0.46 -0.06 0.05 0.10 0.02 0.02 -0.20 0.03 13 6 -0.03 0.02 -0.06 -0.03 0.04 -0.07 -0.02 -0.01 -0.02 14 1 0.04 0.21 0.17 0.01 -0.62 0.04 0.00 -0.40 0.00 15 1 0.12 -0.04 -0.01 0.05 0.02 -0.05 0.10 -0.20 0.27 16 1 -0.06 0.33 -0.04 -0.09 0.28 -0.05 -0.02 -0.22 -0.03 28 29 30 A A A Frequencies -- 1465.2935 1550.1649 1550.2436 Red. masses -- 1.1956 1.2962 1.3034 Frc consts -- 1.5124 1.8351 1.8455 IR Inten -- 0.0026 0.3797 5.5295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.02 -0.07 -0.04 -0.01 -0.05 -0.03 2 6 0.00 -0.09 0.00 0.03 -0.01 0.03 0.02 0.00 0.02 3 1 0.07 0.19 0.31 0.08 0.18 0.37 0.06 0.11 0.23 4 1 -0.06 0.29 -0.02 -0.07 0.35 -0.06 -0.05 0.23 -0.04 5 6 0.00 -0.01 0.02 -0.02 0.09 -0.05 -0.01 0.05 -0.03 6 1 0.00 0.23 0.00 0.01 0.03 0.05 0.00 0.00 0.03 7 1 -0.07 0.19 -0.30 0.08 -0.19 0.43 0.06 -0.11 0.23 8 1 0.07 0.28 0.02 -0.09 -0.42 -0.07 -0.05 -0.23 -0.04 9 6 0.00 0.01 0.02 0.01 0.05 0.03 -0.02 -0.08 -0.05 10 6 0.00 0.09 0.00 -0.02 -0.01 -0.02 0.03 0.01 0.03 11 1 -0.07 -0.19 -0.30 -0.04 -0.11 -0.26 0.09 0.19 0.41 12 1 0.07 -0.28 0.02 0.05 -0.26 0.04 -0.08 0.41 -0.07 13 6 0.00 0.01 -0.02 0.01 -0.04 0.03 -0.02 0.07 -0.05 14 1 0.00 -0.23 0.00 -0.01 0.03 -0.03 0.01 -0.01 0.05 15 1 0.07 -0.19 0.31 -0.04 0.10 -0.21 0.09 -0.18 0.38 16 1 -0.06 -0.29 -0.02 0.03 0.19 0.03 -0.07 -0.37 -0.06 31 32 33 A A A Frequencies -- 1566.0022 1637.4039 3141.4728 Red. masses -- 1.8670 3.3423 1.0828 Frc consts -- 2.6976 5.2796 6.2960 IR Inten -- 0.0518 0.0048 35.1229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 0.03 0.14 0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.01 0.00 -0.25 0.00 -0.02 0.00 -0.05 3 1 0.01 0.07 0.31 -0.03 0.01 -0.21 -0.04 0.12 -0.06 4 1 -0.10 0.37 -0.05 0.04 -0.31 0.08 0.01 0.00 0.04 5 6 -0.01 -0.08 0.02 -0.03 0.13 -0.04 0.00 0.01 0.00 6 1 0.00 -0.27 0.01 0.00 0.34 0.00 0.22 0.00 0.61 7 1 0.02 0.03 -0.21 0.02 0.02 0.19 -0.04 -0.13 -0.07 8 1 0.08 0.28 0.03 -0.04 -0.29 -0.07 0.01 0.00 0.04 9 6 0.01 -0.08 -0.02 -0.03 -0.13 -0.04 0.00 -0.01 0.00 10 6 0.00 0.14 -0.01 0.00 0.25 0.00 -0.02 0.00 -0.05 11 1 -0.02 0.03 0.21 0.02 -0.02 0.19 -0.05 0.14 -0.07 12 1 -0.08 0.28 -0.03 -0.04 0.29 -0.07 0.01 0.00 0.05 13 6 -0.01 -0.10 0.04 0.03 -0.14 0.04 0.00 0.01 0.00 14 1 0.00 -0.27 -0.01 0.00 -0.34 0.00 0.23 0.00 0.65 15 1 -0.01 0.07 -0.31 -0.03 -0.01 -0.21 -0.04 -0.13 -0.07 16 1 0.10 0.37 0.05 0.04 0.31 0.08 0.01 0.00 0.04 34 35 36 A A A Frequencies -- 3141.8193 3154.9172 3157.2422 Red. masses -- 1.0833 1.0580 1.0559 Frc consts -- 6.3005 6.2043 6.2015 IR Inten -- 0.0543 0.6587 34.7892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 2 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.12 -0.06 0.08 -0.24 0.13 -0.08 0.25 -0.13 4 1 0.01 0.00 0.04 -0.05 -0.01 -0.26 0.05 0.01 0.27 5 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 6 1 0.24 0.00 0.66 -0.01 0.00 -0.04 0.01 0.00 0.04 7 1 -0.04 -0.13 -0.07 -0.11 -0.35 -0.19 0.12 0.35 0.19 8 1 0.01 0.00 0.05 0.07 -0.02 0.40 -0.07 0.02 -0.40 9 6 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 10 6 0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 -0.12 0.06 -0.11 0.35 -0.19 -0.11 0.35 -0.19 12 1 -0.01 0.00 -0.04 0.07 0.02 0.40 0.07 0.02 0.40 13 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 14 1 -0.22 0.00 -0.61 -0.01 0.00 -0.04 -0.01 0.00 -0.03 15 1 0.04 0.11 0.06 0.08 0.24 0.13 0.08 0.25 0.13 16 1 -0.01 0.00 -0.04 -0.05 0.01 -0.27 -0.05 0.01 -0.28 37 38 39 A A A Frequencies -- 3160.1667 3162.8329 3233.0056 Red. masses -- 1.0632 1.0620 1.1169 Frc consts -- 6.2558 6.2592 6.8780 IR Inten -- 12.5552 1.0447 7.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.01 0.02 2 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 3 1 0.11 -0.34 0.18 -0.11 0.34 -0.18 -0.05 0.17 -0.08 4 1 -0.08 -0.02 -0.40 0.08 0.02 0.40 -0.04 -0.01 -0.19 5 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.03 -0.05 6 1 0.06 0.00 0.17 -0.06 0.00 -0.16 0.01 0.00 0.04 7 1 0.07 0.22 0.11 -0.07 -0.23 -0.12 0.13 0.39 0.19 8 1 -0.05 0.01 -0.26 0.05 -0.01 0.27 0.08 -0.03 0.46 9 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 -0.03 0.05 10 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 11 1 0.07 -0.22 0.12 0.07 -0.23 0.12 -0.12 0.39 -0.19 12 1 -0.05 -0.01 -0.27 -0.05 -0.01 -0.27 -0.08 -0.03 -0.45 13 6 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.01 -0.02 14 1 0.06 0.00 0.17 0.06 0.00 0.16 -0.01 0.00 -0.03 15 1 0.11 0.34 0.18 0.11 0.34 0.18 0.05 0.17 0.08 16 1 -0.08 0.02 -0.40 -0.08 0.02 -0.39 0.04 -0.01 0.20 40 41 42 A A A Frequencies -- 3234.9639 3236.3678 3237.7389 Red. masses -- 1.1154 1.1165 1.1147 Frc consts -- 6.8776 6.8902 6.8849 IR Inten -- 10.5424 1.2682 38.2265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.02 0.03 -0.05 0.02 -0.03 0.06 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 0.04 -0.12 0.06 0.12 -0.37 0.18 -0.13 0.41 -0.20 4 1 0.02 0.01 0.14 0.08 0.03 0.44 -0.09 -0.04 -0.49 5 6 0.02 0.03 0.06 -0.01 -0.01 -0.02 0.01 0.01 0.02 6 1 -0.02 0.00 -0.05 0.03 0.00 0.08 -0.03 0.00 -0.09 7 1 -0.13 -0.40 -0.20 0.05 0.15 0.08 -0.04 -0.12 -0.06 8 1 -0.08 0.03 -0.48 0.03 -0.01 0.18 -0.03 0.01 -0.15 9 6 0.02 -0.03 0.06 0.01 -0.01 0.02 0.00 -0.01 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.13 0.40 -0.20 -0.05 0.17 -0.09 -0.04 0.12 -0.06 12 1 -0.08 -0.03 -0.47 -0.04 -0.02 -0.21 -0.02 -0.01 -0.14 13 6 -0.01 -0.01 -0.02 0.02 0.03 0.06 0.02 0.03 0.05 14 1 -0.02 0.00 -0.05 -0.03 0.00 -0.09 -0.03 0.00 -0.09 15 1 0.04 0.14 0.07 -0.12 -0.39 -0.20 -0.12 -0.38 -0.19 16 1 0.03 -0.01 0.16 -0.09 0.04 -0.47 -0.08 0.03 -0.46 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.24631 501.23823 790.51259 X 0.99993 0.00011 0.01189 Y -0.00011 1.00000 -0.00001 Z -0.01189 0.00001 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21479 0.17280 0.10957 Rotational constants (GHZ): 4.47553 3.60057 2.28300 1 imaginary frequencies ignored. Zero-point vibrational energy 369224.0 (Joules/Mol) 88.24666 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 257.58 289.11 488.99 516.38 630.53 (Kelvin) 645.90 659.66 1075.85 1080.06 1123.17 1164.99 1266.01 1371.05 1394.51 1402.56 1437.07 1453.99 1472.40 1476.26 1551.51 1551.56 1824.02 1843.55 1864.65 1875.36 2079.94 2108.23 2230.34 2230.45 2253.12 2355.86 4519.87 4520.37 4539.22 4542.56 4546.77 4550.61 4651.57 4654.39 4656.41 4658.38 Zero-point correction= 0.140630 (Hartree/Particle) Thermal correction to Energy= 0.146936 Thermal correction to Enthalpy= 0.147880 Thermal correction to Gibbs Free Energy= 0.111307 Sum of electronic and zero-point Energies= -234.413328 Sum of electronic and thermal Energies= -234.407022 Sum of electronic and thermal Enthalpies= -234.406078 Sum of electronic and thermal Free Energies= -234.442652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.204 24.554 76.975 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.571 Vibrational 90.426 18.593 11.274 Vibration 1 0.629 1.868 2.339 Vibration 2 0.638 1.839 2.124 Vibration 3 0.720 1.596 1.213 Vibration 4 0.734 1.557 1.127 Vibration 5 0.798 1.387 0.832 Vibration 6 0.808 1.363 0.799 Vibration 7 0.817 1.342 0.771 Q Log10(Q) Ln(Q) Total Bot 0.634662D-51 -51.197458 -117.886503 Total V=0 0.307409D+14 13.487716 31.056615 Vib (Bot) 0.151753D-63 -63.818863 -146.948363 Vib (Bot) 1 0.112227D+01 0.050097 0.115353 Vib (Bot) 2 0.991959D+00 -0.003506 -0.008073 Vib (Bot) 3 0.546394D+00 -0.262494 -0.604414 Vib (Bot) 4 0.511074D+00 -0.291517 -0.671242 Vib (Bot) 5 0.395021D+00 -0.403379 -0.928815 Vib (Bot) 6 0.382327D+00 -0.417565 -0.961478 Vib (Bot) 7 0.371441D+00 -0.430110 -0.990365 Vib (V=0) 0.735040D+01 0.866311 1.994755 Vib (V=0) 1 0.172861D+01 0.237698 0.547319 Vib (V=0) 2 0.161085D+01 0.207055 0.476761 Vib (V=0) 3 0.124064D+01 0.093646 0.215627 Vib (V=0) 4 0.121498D+01 0.084569 0.194728 Vib (V=0) 5 0.113721D+01 0.055842 0.128582 Vib (V=0) 6 0.112942D+01 0.052857 0.121707 Vib (V=0) 7 0.112287D+01 0.050330 0.115889 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.143090D+06 5.155608 11.871226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004761796 0.000018933 -0.001152911 2 6 -0.000041255 0.000010260 0.000049598 3 1 0.000011369 -0.000002062 0.000024329 4 1 -0.000025303 -0.000008935 -0.000005581 5 6 -0.007246989 -0.000004088 -0.001707430 6 1 -0.000016533 -0.000023737 -0.000004722 7 1 0.000002795 0.000016223 0.000004288 8 1 -0.000032203 -0.000002300 0.000000720 9 6 0.007283741 -0.000011040 0.001717735 10 6 -0.000008726 -0.000012446 -0.000064031 11 1 -0.000009140 0.000014903 -0.000009833 12 1 0.000010547 0.000005127 -0.000000373 13 6 0.004814272 0.000051405 0.001142529 14 1 0.000030568 -0.000006784 0.000004009 15 1 -0.000029786 -0.000016844 -0.000013156 16 1 0.000018437 -0.000028615 0.000014828 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283741 RMS 0.001825421 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 --- -0.11611 0.00269 0.00818 0.00928 0.01242 Eigenvalues --- 0.01244 0.01578 0.01874 0.02674 0.02770 Eigenvalues --- 0.03281 0.03504 0.03629 0.04783 0.04842 Eigenvalues --- 0.06366 0.06578 0.07672 0.08211 0.08512 Eigenvalues --- 0.08731 0.12569 0.14947 0.15021 0.15958 Eigenvalues --- 0.16043 0.18400 0.20771 0.27740 0.29743 Eigenvalues --- 0.42397 0.47908 0.61717 0.64543 0.82688 Eigenvalues --- 0.91741 0.92459 0.92742 1.06410 1.12484 Eigenvalues --- 1.12971 1.24908 Eigenvalue 1 is -1.16D-01 should be greater than 0.000000 Eigenvector: X9 X5 X13 X1 Z9 1 0.48958 -0.48956 -0.47531 0.47528 0.08618 Z5 Z13 Z1 Y10 Y2 1 -0.08613 -0.08369 0.08367 0.06992 0.06989 Quadratic step=7.981D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.748D-02. Angle between NR and scaled steps= 12.58 degrees. Angle between quadratic step and forces= 32.53 degrees. Linear search not attempted -- first point. TrRot= 0.000019 -0.000107 0.000001 0.000999 0.000594 -0.000998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.03759 -0.00476 0.00000 -0.11591 -0.11562 1.92198 Y1 2.30713 0.00002 0.00000 -0.00294 -0.00305 2.30409 Z1 0.47905 -0.00115 0.00000 -0.02677 -0.02791 0.45114 X2 2.76568 -0.00004 0.00000 -0.04075 -0.04107 2.72462 Y2 0.00222 0.00001 0.00000 0.00124 0.00114 0.00336 Z2 -0.56140 0.00005 0.00000 -0.00245 -0.00407 -0.56546 X3 2.61568 0.00001 0.00000 -0.05784 -0.05807 2.55761 Y3 4.06614 0.00000 0.00000 -0.00733 -0.00743 4.05871 Z3 -0.41217 0.00002 0.00000 -0.00410 -0.00562 -0.41779 X4 1.69303 -0.00003 0.00000 -0.04283 -0.04133 1.65170 Y4 2.44498 -0.00001 0.00000 0.00239 0.00228 2.44726 Z4 2.49794 -0.00001 0.00000 -0.01261 -0.01359 2.48435 X5 2.01936 -0.00725 0.00000 -0.13209 -0.13181 1.88755 Y5 -2.30743 0.00000 0.00000 0.00112 0.00101 -2.30642 Z5 0.47697 -0.00171 0.00000 -0.03043 -0.03154 0.44542 X6 3.45179 -0.00002 0.00000 -0.02102 -0.02249 3.42931 Y6 0.00138 -0.00002 0.00000 -0.00004 -0.00015 0.00122 Z6 -2.50505 0.00000 0.00000 0.00406 0.00202 -2.50303 X7 2.60757 0.00000 0.00000 -0.05240 -0.05262 2.55495 Y7 -4.06508 0.00002 0.00000 0.00928 0.00918 -4.05591 Z7 -0.41079 0.00000 0.00000 -0.00352 -0.00503 -0.41582 X8 1.69900 -0.00003 0.00000 -0.04356 -0.04207 1.65694 Y8 -2.44412 0.00000 0.00000 -0.00277 -0.00288 -2.44700 Z8 2.50038 0.00000 0.00000 -0.01413 -0.01511 2.48526 X9 -2.01791 0.00728 0.00000 0.13218 0.13193 -1.88598 Y9 -2.30855 -0.00001 0.00000 0.00112 0.00102 -2.30753 Z9 -0.47705 0.00172 0.00000 0.03048 0.03160 -0.44545 X10 -2.76558 -0.00001 0.00000 0.04062 0.04098 -2.72461 Y10 0.00061 -0.00001 0.00000 0.00120 0.00109 0.00171 Z10 0.56141 -0.00006 0.00000 0.00238 0.00400 0.56541 X11 -2.60497 -0.00001 0.00000 0.05231 0.05258 -2.55240 Y11 -4.06654 0.00001 0.00000 0.00922 0.00912 -4.05742 Z11 0.41078 -0.00001 0.00000 0.00343 0.00495 0.41574 X12 -1.69674 0.00001 0.00000 0.04316 0.04170 -1.65504 Y12 -2.44517 0.00001 0.00000 -0.00269 -0.00280 -2.44797 Z12 -2.50033 0.00000 0.00000 0.01407 0.01505 -2.48527 X13 -2.03925 0.00481 0.00000 0.11616 0.11591 -1.92335 Y13 2.30604 0.00005 0.00000 -0.00293 -0.00304 2.30300 Z13 -0.47900 0.00114 0.00000 0.02681 0.02795 -0.45105 X14 -3.45223 0.00003 0.00000 0.02117 0.02268 -3.42955 Y14 -0.00105 -0.00001 0.00000 0.00017 0.00006 -0.00100 Z14 2.50488 0.00000 0.00000 -0.00404 -0.00201 2.50287 X15 -2.61788 -0.00003 0.00000 0.05761 0.05787 -2.56001 Y15 4.06485 -0.00002 0.00000 -0.00751 -0.00762 4.05722 Z15 0.41228 -0.00001 0.00000 0.00418 0.00570 0.41798 X16 -1.69456 0.00002 0.00000 0.04288 0.04142 -1.65314 Y16 2.44446 -0.00003 0.00000 0.00219 0.00208 2.44654 Z16 -2.49786 0.00001 0.00000 0.01263 0.01361 -2.48425 Item Value Threshold Converged? Maximum Force 0.007284 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.131934 0.001800 NO RMS Displacement 0.043305 0.001200 NO Predicted change in Energy=-2.432832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP89|Freq|RB3LYP|6-31G(d)|C6H10|XT810|26-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||guess_ts_frozen_opt_631G_fre||0 ,1|C,1.07824854,1.22088214,0.25350141|C,1.46353702,0.00117544,-0.29707 854|H,1.38415897,2.15170933,-0.21811083|H,0.8959128,1.29382908,1.32185 249|C,1.06859695,-1.22104186,0.25240089|H,1.82661033,0.00072804,-1.325 61422|H,1.37986903,-2.15114995,-0.21738261|H,0.89907413,-1.2933717,1.3 2314216|C,-1.06783422,-1.22163006,-0.25244261|C,-1.46348276,0.00032538 ,0.29708697|H,-1.37849299,-2.15192033,0.2173779|H,-0.8978746,-1.293927 11,-1.32311591|C,-1.07912708,1.22030316,-0.25347388|H,-1.82684092,-0.0 0055797,1.32552588|H,-1.38532366,2.15102382,0.21816827|H,-0.89672382,1 .29355163,-1.3218086||Version=EM64W-G09RevC.01|State=1-A|HF=-234.55395 84|RMSD=2.170e-009|RMSF=1.825e-003|ZeroPoint=0.14063|Thermal=0.146936| Dipole=-0.0000827,-0.0022161,0.0000148|DipoleDeriv=0.0936314,-0.001831 ,-0.0670942,0.0012596,0.0562671,-0.0798705,0.068414,0.0544412,0.100619 ,-0.4219673,0.0075697,0.0026012,0.0064431,-0.0367132,0.0007506,-0.2920 643,-0.0005021,0.0721814,0.0456027,-0.1109561,0.0135229,-0.0506567,-0. 0671502,0.0320634,0.0168044,0.0334117,0.0168141,0.0240147,-0.0029758,0 .0304244,-0.0175481,0.0158902,0.0191333,-0.0028622,-0.0282368,-0.09696 59,0.1007374,-0.0050472,-0.0628115,-0.0002931,0.0604905,0.079657,0.074 7014,-0.058973,0.1031202,0.0973068,-0.000904,0.0429538,-0.0008052,0.02 38703,-0.0000572,0.1250772,-0.0002148,-0.1137582,0.0385142,0.1142669,0 .0126882,0.0510571,-0.0679843,-0.0321348,0.0150795,-0.0328766,0.016750 8,0.0221894,0.0034503,0.0276799,0.0171261,0.0152554,-0.0189114,-0.0051 572,0.030005,-0.0987937,0.100467,0.0049075,-0.0628513,0.0003596,0.0604 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 16:15:52 2012.