Entering Link 1 = C:\G09W\l1.exe PID= 1040. 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 04-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\1_5_hexadiene\1_5_hexadiene_app\1_5_hexadiene_app_DFT_6_ 31G_d_freq.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; ------------------------------------ 1-5 hexadiene HF app 6-31G frequency ------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.44004 2.84205 0.59777 H -0.18958 2.78254 1.48359 H 1.0788 3.71741 0.51443 C -0.42272 0.64821 -0.29552 C 0.42272 -0.64821 -0.29552 H -1.06846 0.66177 0.59107 H -1.09028 0.62872 -1.17086 H 1.09028 -0.62872 -1.17086 H 1.06846 -0.66177 0.59107 C -0.42272 -1.89155 -0.33732 C -0.44004 -2.84205 0.59777 H -1.07419 -1.99289 -1.20781 H 0.18958 -2.78254 1.48359 H -1.0788 -3.71741 0.51443 C 0.42272 1.89155 -0.33732 H 1.07419 1.99289 -1.20781 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 0.440035 2.842053 0.597770 2 1 0 -0.189583 2.782539 1.483594 3 1 0 1.078796 3.717408 0.514434 4 6 0 -0.422721 0.648213 -0.295521 5 6 0 0.422721 -0.648213 -0.295521 6 1 0 -1.068460 0.661766 0.591069 7 1 0 -1.090277 0.628724 -1.170862 8 1 0 1.090277 -0.628724 -1.170862 9 1 0 1.068460 -0.661766 0.591069 10 6 0 -0.422721 -1.891547 -0.337320 11 6 0 -0.440035 -2.842053 0.597770 12 1 0 -1.074194 -1.992888 -1.207806 13 1 0 0.189583 -2.782539 1.483594 14 1 0 -1.078796 -3.717408 0.514434 15 6 0 0.422721 1.891547 -0.337320 16 1 0 1.074194 1.992888 -1.207806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088415 0.000000 3 H 1.086833 1.849875 0.000000 4 C 2.520962 2.788360 3.511486 0.000000 5 C 3.602808 3.912829 4.488330 1.547738 0.000000 6 H 2.651274 2.463069 3.735442 1.096907 2.173869 7 H 3.220053 3.535012 4.133409 1.101014 2.164706 8 H 3.949324 4.507870 4.661460 2.164706 1.101014 9 H 3.559734 3.773925 4.379856 2.173869 1.096907 10 C 4.901603 5.021670 5.868595 2.540104 1.504127 11 C 5.751833 5.699425 6.733522 3.602808 2.520962 12 H 5.378629 5.552556 6.341053 2.869163 2.209337 13 H 5.699425 5.577981 6.631688 3.912829 2.788360 14 H 6.733522 6.631688 7.741555 4.488330 3.511486 15 C 1.333474 2.117667 2.118888 1.504127 2.540104 16 H 2.093643 3.076413 2.437232 2.209337 2.869163 6 7 8 9 10 6 H 0.000000 7 H 1.762376 0.000000 8 H 3.070816 2.517139 0.000000 9 H 2.513596 3.070816 1.762376 0.000000 10 C 2.792542 2.737186 2.139784 2.144269 0.000000 11 C 3.559734 3.949324 3.220053 2.651274 1.333474 12 H 3.206739 2.621922 2.558758 3.098194 1.091986 13 H 3.773925 4.507870 3.535012 2.463069 2.117667 14 H 4.379856 4.661460 4.133409 3.735442 2.118888 15 C 2.144269 2.139784 2.737186 2.792542 3.876412 16 H 3.098194 2.558758 2.621922 3.206739 4.252921 11 12 13 14 15 11 C 0.000000 12 H 2.093643 0.000000 13 H 1.088415 3.076413 0.000000 14 H 1.086833 2.437232 1.849875 0.000000 15 C 4.901603 4.252921 5.021670 5.868595 0.000000 16 H 5.378629 4.527912 5.552556 6.341053 1.091986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440035 2.842053 0.597770 2 1 0 -0.189583 2.782539 1.483594 3 1 0 1.078796 3.717408 0.514434 4 6 0 -0.422721 0.648213 -0.295521 5 6 0 0.422721 -0.648213 -0.295521 6 1 0 -1.068460 0.661766 0.591069 7 1 0 -1.090277 0.628724 -1.170862 8 1 0 1.090277 -0.628724 -1.170862 9 1 0 1.068460 -0.661766 0.591069 10 6 0 -0.422721 -1.891547 -0.337320 11 6 0 -0.440035 -2.842053 0.597770 12 1 0 -1.074194 -1.992888 -1.207806 13 1 0 0.189583 -2.782539 1.483594 14 1 0 -1.078796 -3.717408 0.514434 15 6 0 0.422721 1.891547 -0.337320 16 1 0 1.074194 1.992888 -1.207806 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8035617 1.3822495 1.3451454 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.6574365700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611800367 A.U. after 13 cycles Convg = 0.6151D-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=19463339. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 6.42D+01 5.23D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.06D+01 9.99D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.33D-01 7.51D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-03 6.87D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.99D-06 3.35D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 7.39D-09 1.07D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 8.70D-12 3.97D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 8.98D-15 1.13D-08. Inverted reduced A of dimension 164 with in-core refinement. Isotropic polarizability for W= 0.000000 63.12 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63014 Alpha occ. eigenvalues -- -0.55410 -0.54936 -0.47638 -0.45425 -0.42852 Alpha occ. eigenvalues -- -0.42754 -0.38947 -0.36530 -0.35971 -0.33983 Alpha occ. eigenvalues -- -0.32886 -0.25965 -0.24550 Alpha virt. eigenvalues -- 0.01933 0.02839 0.10689 0.12475 0.12892 Alpha virt. eigenvalues -- 0.12983 0.15196 0.17363 0.18034 0.18179 Alpha virt. eigenvalues -- 0.19960 0.20476 0.24530 0.29823 0.30926 Alpha virt. eigenvalues -- 0.37478 0.37840 0.50006 0.50152 0.52785 Alpha virt. eigenvalues -- 0.53750 0.54771 0.58103 0.60541 0.61218 Alpha virt. eigenvalues -- 0.65027 0.67131 0.67552 0.68904 0.70419 Alpha virt. eigenvalues -- 0.71492 0.74653 0.82794 0.84892 0.85624 Alpha virt. eigenvalues -- 0.86673 0.88863 0.90234 0.90981 0.93431 Alpha virt. eigenvalues -- 0.94673 0.94798 0.96724 0.98182 1.12229 Alpha virt. eigenvalues -- 1.13536 1.21583 1.23943 1.27473 1.35271 Alpha virt. eigenvalues -- 1.44360 1.48254 1.52645 1.52880 1.62172 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92442 1.92980 1.98325 1.99649 2.05649 Alpha virt. eigenvalues -- 2.05680 2.14766 2.18880 2.24133 2.25383 Alpha virt. eigenvalues -- 2.34358 2.35158 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61656 2.74829 2.81636 2.86259 Alpha virt. eigenvalues -- 2.93104 4.10224 4.13136 4.18585 4.32560 Alpha virt. eigenvalues -- 4.39040 4.51439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004146 0.368826 0.365697 -0.032842 -0.001322 -0.006359 2 H 0.368826 0.573558 -0.043702 -0.012194 0.000173 0.006864 3 H 0.365697 -0.043702 0.568604 0.004939 -0.000103 0.000060 4 C -0.032842 -0.012194 0.004939 5.057367 0.350903 0.366380 5 C -0.001322 0.000173 -0.000103 0.350903 5.057367 -0.036616 6 H -0.006359 0.006864 0.000060 0.366380 -0.036616 0.587654 7 H 0.000647 0.000166 -0.000214 0.365670 -0.046363 -0.035355 8 H 0.000133 0.000020 0.000006 -0.046363 0.365670 0.005781 9 H 0.001436 0.000069 -0.000044 -0.036616 0.366380 -0.004920 10 C -0.000014 -0.000008 0.000002 -0.040648 0.385979 0.000821 11 C 0.000002 -0.000001 0.000000 -0.001322 -0.032842 0.001436 12 H -0.000001 0.000000 0.000000 -0.002088 -0.057110 -0.000162 13 H -0.000001 0.000000 0.000000 0.000173 -0.012194 0.000069 14 H 0.000000 0.000000 0.000000 -0.000103 0.004939 -0.000044 15 C 0.687049 -0.035141 -0.024989 0.385979 -0.040648 -0.037111 16 H -0.047008 0.006127 -0.008271 -0.057110 -0.002088 0.005275 7 8 9 10 11 12 1 C 0.000647 0.000133 0.001436 -0.000014 0.000002 -0.000001 2 H 0.000166 0.000020 0.000069 -0.000008 -0.000001 0.000000 3 H -0.000214 0.000006 -0.000044 0.000002 0.000000 0.000000 4 C 0.365670 -0.046363 -0.036616 -0.040648 -0.001322 -0.002088 5 C -0.046363 0.365670 0.366380 0.385979 -0.032842 -0.057110 6 H -0.035355 0.005781 -0.004920 0.000821 0.001436 -0.000162 7 H 0.605617 -0.004216 0.005781 -0.002587 0.000133 0.004504 8 H -0.004216 0.605617 -0.035355 -0.033930 0.000647 -0.001787 9 H 0.005781 -0.035355 0.587654 -0.037111 -0.006359 0.005275 10 C -0.002587 -0.033930 -0.037111 4.772219 0.687049 0.366162 11 C 0.000133 0.000647 -0.006359 0.687049 5.004146 -0.047008 12 H 0.004504 -0.001787 0.005275 0.366162 -0.047008 0.611335 13 H 0.000020 0.000166 0.006864 -0.035141 0.368826 0.006127 14 H 0.000006 -0.000214 0.000060 -0.024989 0.365697 -0.008271 15 C -0.033930 -0.002587 0.000821 0.004139 -0.000014 -0.000020 16 H -0.001787 0.004504 -0.000162 -0.000020 -0.000001 0.000004 13 14 15 16 1 C -0.000001 0.000000 0.687049 -0.047008 2 H 0.000000 0.000000 -0.035141 0.006127 3 H 0.000000 0.000000 -0.024989 -0.008271 4 C 0.000173 -0.000103 0.385979 -0.057110 5 C -0.012194 0.004939 -0.040648 -0.002088 6 H 0.000069 -0.000044 -0.037111 0.005275 7 H 0.000020 0.000006 -0.033930 -0.001787 8 H 0.000166 -0.000214 -0.002587 0.004504 9 H 0.006864 0.000060 0.000821 -0.000162 10 C -0.035141 -0.024989 0.004139 -0.000020 11 C 0.368826 0.365697 -0.000014 -0.000001 12 H 0.006127 -0.008271 -0.000020 0.000004 13 H 0.573558 -0.043702 -0.000008 0.000000 14 H -0.043702 0.568604 0.000002 0.000000 15 C -0.000008 0.000002 4.772219 0.366162 16 H 0.000000 0.000000 0.366162 0.611335 Mulliken atomic charges: 1 1 C -0.340388 2 H 0.135243 3 H 0.138016 4 C -0.302124 5 C -0.302124 6 H 0.146225 7 H 0.141910 8 H 0.141910 9 H 0.146225 10 C -0.041922 11 C -0.340388 12 H 0.123040 13 H 0.135243 14 H 0.138016 15 C -0.041922 16 H 0.123040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067128 4 C -0.013989 5 C -0.013989 10 C 0.081118 11 C -0.067128 15 C 0.081118 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.108876 2 H 0.017785 3 H 0.016217 4 C 0.102385 5 C 0.102385 6 H -0.037955 7 H -0.048493 8 H -0.048493 9 H -0.037955 10 C 0.074341 11 C -0.108876 12 H -0.015402 13 H 0.017785 14 H 0.016217 15 C 0.074341 16 H -0.015402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074875 2 H 0.000000 3 H 0.000000 4 C 0.015936 5 C 0.015936 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.058939 11 C -0.074875 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.058939 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 912.2514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2603 Tot= 0.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7574 YY= -39.0059 ZZ= -36.7821 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5756 YY= -0.8241 ZZ= 1.3997 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5195 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9966 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.0003 XYZ= -3.7036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.3515 YYYY= -1005.4602 ZZZZ= -121.0410 XXXY= -74.2419 XXXZ= 0.0000 YYYX= -34.2698 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5179 XXZZ= -38.6237 YYZZ= -186.0275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8363 N-N= 2.116574365700D+02 E-N=-9.652860217471D+02 KE= 2.322229586215D+02 Symmetry A KE= 1.174776273136D+02 Symmetry B KE= 1.147453313080D+02 Exact polarizability: 45.819 11.563 84.121 0.000 0.000 59.405 Approx polarizability: 63.043 12.214 102.972 0.000 0.000 93.462 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4080 -3.8057 0.0007 0.0009 0.0009 22.1734 Low frequencies --- 74.9746 99.4125 116.3690 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 B Frequencies -- 74.9668 99.4024 116.3041 Red. masses -- 2.9684 1.9533 2.5097 Frc consts -- 0.0098 0.0114 0.0200 IR Inten -- 0.0261 0.0199 0.1388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.17 0.17 0.10 -0.04 -0.01 0.11 -0.09 0.04 2 1 0.03 -0.34 0.18 0.35 -0.12 0.16 0.14 -0.14 0.06 3 1 0.01 -0.16 0.32 0.04 -0.02 -0.13 0.20 -0.15 0.13 4 6 -0.02 -0.01 -0.17 -0.05 -0.03 0.08 -0.09 0.07 -0.16 5 6 0.02 0.01 -0.17 0.05 0.03 0.08 -0.09 0.07 0.16 6 1 -0.07 -0.08 -0.21 0.03 -0.03 0.14 -0.28 0.17 -0.29 7 1 0.05 0.03 -0.22 -0.12 -0.12 0.14 0.10 0.00 -0.30 8 1 -0.05 -0.03 -0.22 0.12 0.12 0.14 0.10 0.00 0.30 9 1 0.07 0.08 -0.21 -0.03 0.03 0.14 -0.28 0.17 0.29 10 6 0.03 -0.01 -0.01 0.13 -0.02 -0.07 -0.03 0.03 0.08 11 6 -0.01 0.17 0.17 -0.10 0.04 -0.01 0.11 -0.09 -0.04 12 1 0.06 -0.16 -0.01 0.37 -0.10 -0.24 -0.05 0.07 0.09 13 1 -0.03 0.34 0.18 -0.35 0.12 0.16 0.14 -0.14 -0.06 14 1 -0.01 0.16 0.32 -0.04 0.02 -0.13 0.20 -0.15 -0.13 15 6 -0.03 0.01 -0.01 -0.13 0.02 -0.07 -0.03 0.03 -0.08 16 1 -0.06 0.16 -0.01 -0.37 0.10 -0.24 -0.05 0.07 -0.09 4 5 6 B A A Frequencies -- 218.5511 348.1855 416.3902 Red. masses -- 1.9089 2.6278 2.0359 Frc consts -- 0.0537 0.1877 0.2080 IR Inten -- 0.1904 0.0688 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.03 -0.02 -0.14 -0.06 -0.07 -0.09 -0.01 2 1 0.12 -0.29 0.15 -0.21 0.02 -0.18 -0.08 -0.39 -0.04 3 1 -0.26 0.11 0.03 0.16 -0.27 0.02 -0.27 0.07 0.15 4 6 0.13 -0.04 -0.03 -0.08 -0.08 0.05 0.08 0.03 0.08 5 6 0.13 -0.04 0.03 0.08 0.08 0.05 -0.08 -0.03 0.08 6 1 0.14 -0.05 -0.02 -0.05 -0.10 0.07 0.23 0.17 0.19 7 1 0.10 -0.13 -0.01 -0.09 -0.17 0.06 -0.08 0.02 0.20 8 1 0.10 -0.13 0.01 0.09 0.17 0.06 0.08 -0.02 0.20 9 1 0.14 -0.05 0.02 0.05 0.10 0.07 -0.23 -0.17 0.19 10 6 -0.05 0.08 0.09 0.03 0.18 0.00 -0.10 0.00 -0.10 11 6 -0.06 -0.04 -0.03 0.02 0.14 -0.06 0.07 0.09 -0.01 12 1 -0.26 0.30 0.21 -0.16 0.39 0.12 -0.02 -0.08 -0.15 13 1 0.12 -0.29 -0.15 0.21 -0.02 -0.18 0.08 0.39 -0.04 14 1 -0.26 0.11 -0.03 -0.16 0.27 0.02 0.27 -0.07 0.15 15 6 -0.05 0.08 -0.09 -0.03 -0.18 0.00 0.10 0.00 -0.10 16 1 -0.26 0.30 -0.21 0.16 -0.39 0.12 0.02 0.08 -0.15 7 8 9 B A B Frequencies -- 437.3843 634.3694 663.5862 Red. masses -- 1.8272 1.5024 1.5036 Frc consts -- 0.2060 0.3562 0.3901 IR Inten -- 1.9724 5.9306 16.1026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.01 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 2 1 -0.24 -0.25 -0.15 0.24 -0.11 0.15 0.20 -0.22 0.12 3 1 -0.04 -0.07 0.28 -0.32 0.17 -0.32 -0.38 0.24 -0.20 4 6 -0.02 0.09 0.04 0.03 -0.04 0.00 -0.05 0.04 0.01 5 6 -0.02 0.09 -0.04 -0.03 0.04 0.00 -0.05 0.04 -0.01 6 1 0.19 0.19 0.19 -0.13 -0.06 -0.13 -0.13 0.10 -0.05 7 1 -0.22 0.07 0.19 0.20 0.06 -0.13 0.04 0.22 -0.07 8 1 -0.22 0.07 -0.19 -0.20 -0.06 -0.13 0.04 0.22 0.07 9 1 0.19 0.19 -0.19 0.13 0.06 -0.13 -0.13 0.10 0.05 10 6 0.08 0.01 0.10 -0.05 0.11 0.07 0.10 -0.07 -0.05 11 6 -0.05 -0.09 0.01 0.02 0.02 -0.03 -0.02 -0.01 0.02 12 1 0.18 -0.05 0.02 0.20 -0.03 -0.09 -0.16 0.06 0.13 13 1 -0.24 -0.25 0.15 -0.24 0.11 0.15 0.20 -0.22 -0.12 14 1 -0.04 -0.07 -0.28 0.32 -0.17 -0.32 -0.38 0.24 0.20 15 6 0.08 0.01 -0.10 0.05 -0.11 0.07 0.10 -0.07 0.05 16 1 0.18 -0.05 -0.02 -0.20 0.03 -0.09 -0.16 0.06 -0.13 10 11 12 A B A Frequencies -- 792.0630 937.3621 938.7177 Red. masses -- 1.2228 2.0651 1.3438 Frc consts -- 0.4520 1.0691 0.6977 IR Inten -- 0.3899 0.7497 16.3280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.11 0.00 -0.09 0.04 -0.05 2 1 -0.06 -0.10 -0.07 0.04 0.31 0.08 0.35 -0.16 0.25 3 1 0.03 -0.01 0.14 0.06 -0.23 -0.45 0.39 -0.29 0.17 4 6 0.00 0.02 0.08 0.09 0.13 0.00 0.03 0.01 0.00 5 6 0.00 -0.02 0.08 0.09 0.13 0.00 -0.03 -0.01 0.00 6 1 -0.39 0.19 -0.21 0.12 0.18 0.01 0.03 0.04 0.00 7 1 0.38 -0.16 -0.21 0.09 0.15 0.00 0.03 0.02 0.00 8 1 -0.38 0.16 -0.21 0.09 0.15 0.00 -0.03 -0.02 0.00 9 1 0.39 -0.19 -0.21 0.12 0.18 -0.01 -0.03 -0.04 0.00 10 6 0.01 -0.03 -0.04 -0.07 -0.06 -0.02 -0.01 0.02 0.02 11 6 -0.01 0.00 -0.01 -0.05 -0.11 0.00 0.09 -0.04 -0.05 12 1 0.00 0.07 -0.04 -0.02 0.05 -0.08 0.00 -0.03 0.01 13 1 0.06 0.10 -0.07 0.04 0.31 -0.08 -0.35 0.16 0.25 14 1 -0.03 0.01 0.14 0.06 -0.23 0.45 -0.39 0.29 0.17 15 6 -0.01 0.03 -0.04 -0.07 -0.06 0.02 0.01 -0.02 0.02 16 1 0.00 -0.07 -0.04 -0.02 0.05 0.08 0.00 0.03 0.01 13 14 15 B A B Frequencies -- 939.5783 955.9146 970.9964 Red. masses -- 1.3570 1.7277 1.4793 Frc consts -- 0.7058 0.9302 0.8217 IR Inten -- 57.5819 0.2987 4.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.06 -0.03 -0.09 0.03 0.03 -0.01 -0.03 2 1 -0.35 0.22 -0.23 -0.05 0.39 0.04 -0.17 -0.16 -0.18 3 1 -0.37 0.27 -0.21 0.10 -0.22 -0.37 0.00 0.02 0.18 4 6 -0.01 -0.02 -0.01 0.13 0.04 0.01 0.05 0.05 0.11 5 6 -0.01 -0.02 0.01 -0.13 -0.04 0.01 0.05 0.05 -0.11 6 1 0.01 -0.01 0.01 0.08 0.23 -0.03 -0.24 -0.16 -0.10 7 1 -0.04 -0.04 0.01 0.15 0.01 -0.01 0.34 0.17 -0.13 8 1 -0.04 -0.04 -0.01 -0.15 -0.01 -0.01 0.34 0.17 0.13 9 1 0.01 -0.01 -0.01 -0.08 -0.23 -0.03 -0.24 -0.16 0.10 10 6 -0.02 0.02 0.02 0.07 0.01 -0.02 -0.06 0.00 0.00 11 6 0.09 -0.05 -0.06 0.03 0.09 0.03 0.03 -0.01 0.03 12 1 0.02 0.01 -0.01 -0.05 -0.15 0.09 -0.15 -0.27 0.10 13 1 -0.35 0.22 0.23 0.05 -0.39 0.04 -0.17 -0.16 0.18 14 1 -0.37 0.27 0.21 -0.10 0.22 -0.37 0.00 0.02 -0.18 15 6 -0.02 0.02 -0.02 -0.07 -0.01 -0.02 -0.06 0.00 0.00 16 1 0.02 0.01 0.01 0.05 0.15 0.09 -0.15 -0.27 -0.10 16 17 18 A A B Frequencies -- 1028.9537 1037.4895 1039.0112 Red. masses -- 2.5499 1.1738 1.1084 Frc consts -- 1.5906 0.7444 0.7050 IR Inten -- 5.6559 3.0335 17.5300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 2 1 -0.11 0.06 -0.08 -0.26 0.12 -0.19 -0.24 0.18 -0.15 3 1 0.06 -0.09 -0.04 0.18 -0.09 0.18 0.17 -0.12 0.10 4 6 -0.13 0.22 0.00 0.05 -0.05 0.01 -0.01 -0.01 -0.01 5 6 0.13 -0.22 0.00 -0.05 0.05 0.01 -0.01 -0.01 0.01 6 1 -0.09 0.25 0.03 0.04 -0.15 0.00 0.03 0.00 0.02 7 1 -0.11 0.42 -0.01 0.08 -0.02 -0.02 -0.01 0.03 0.00 8 1 0.11 -0.42 -0.01 -0.08 0.02 -0.02 -0.01 0.03 0.00 9 1 0.09 -0.25 0.03 -0.04 0.15 0.00 0.03 0.00 -0.02 10 6 -0.01 0.05 0.04 -0.03 0.02 0.02 0.05 -0.03 -0.03 11 6 0.02 0.03 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 12 1 0.32 -0.05 -0.18 0.39 -0.23 -0.26 -0.40 0.30 0.27 13 1 0.11 -0.06 -0.08 0.26 -0.12 -0.19 -0.24 0.18 0.15 14 1 -0.06 0.09 -0.04 -0.18 0.09 0.18 0.17 -0.12 -0.10 15 6 0.01 -0.05 0.04 0.03 -0.02 0.02 0.05 -0.03 0.03 16 1 -0.32 0.05 -0.18 -0.39 0.23 -0.26 -0.40 0.30 -0.27 19 20 21 A B A Frequencies -- 1099.3623 1189.6053 1254.5509 Red. masses -- 1.5429 2.0870 1.4512 Frc consts -- 1.0987 1.7401 1.3457 IR Inten -- 0.0342 1.8103 0.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 -0.05 -0.05 0.03 0.04 0.04 -0.02 2 1 -0.05 -0.20 -0.10 0.05 0.25 0.11 -0.04 -0.13 -0.07 3 1 -0.02 0.05 0.15 0.09 -0.16 -0.21 -0.05 0.12 0.17 4 6 0.10 0.03 0.01 -0.05 -0.06 0.13 0.04 0.01 -0.06 5 6 -0.10 -0.03 0.01 -0.05 -0.06 -0.13 -0.04 -0.01 -0.06 6 1 0.08 -0.24 -0.01 -0.34 -0.09 -0.08 0.16 0.50 0.01 7 1 0.11 0.43 -0.01 0.20 0.08 -0.07 -0.07 -0.34 0.03 8 1 -0.11 -0.43 -0.01 0.20 0.08 0.07 0.07 0.34 0.03 9 1 -0.08 0.24 -0.01 -0.34 -0.09 0.08 -0.16 -0.50 0.01 10 6 0.10 0.00 0.02 0.08 0.08 0.09 0.06 0.06 0.06 11 6 -0.03 -0.01 -0.03 -0.05 -0.05 -0.03 -0.04 -0.04 -0.02 12 1 0.04 0.37 0.02 0.19 0.27 -0.02 0.10 0.06 0.03 13 1 0.05 0.20 -0.10 0.05 0.25 -0.11 0.04 0.13 -0.07 14 1 0.02 -0.05 0.15 0.09 -0.16 0.21 0.05 -0.12 0.17 15 6 -0.10 0.00 0.02 0.08 0.08 -0.09 -0.06 -0.06 0.06 16 1 -0.04 -0.37 0.02 0.19 0.27 0.02 -0.10 -0.06 0.03 22 23 24 B B A Frequencies -- 1289.4599 1325.5327 1336.0816 Red. masses -- 1.2766 1.1048 1.2389 Frc consts -- 1.2506 1.1437 1.3030 IR Inten -- 6.0505 0.1315 1.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.02 0.03 -0.04 0.02 0.07 2 1 -0.03 -0.05 -0.06 0.02 0.10 0.06 0.06 0.25 0.16 3 1 0.02 0.02 0.10 -0.02 0.04 0.08 -0.02 0.01 0.02 4 6 0.02 -0.09 0.00 0.01 -0.01 0.05 0.01 0.01 -0.02 5 6 0.02 -0.09 0.00 0.01 -0.01 -0.05 -0.01 -0.01 -0.02 6 1 0.00 0.41 -0.02 -0.09 0.53 -0.03 0.04 0.02 0.00 7 1 -0.01 0.51 0.01 0.10 -0.37 -0.01 -0.01 -0.12 0.00 8 1 -0.01 0.51 -0.01 0.10 -0.37 0.01 0.01 0.12 0.00 9 1 0.00 0.41 0.02 -0.09 0.53 0.03 -0.04 -0.02 0.00 10 6 -0.05 -0.01 0.00 0.00 -0.02 0.01 -0.04 0.00 -0.04 11 6 0.02 0.01 0.02 0.00 0.02 -0.03 0.04 -0.02 0.07 12 1 0.07 0.16 -0.11 -0.08 -0.14 0.08 0.18 0.52 -0.27 13 1 -0.03 -0.05 0.06 0.02 0.10 -0.06 -0.06 -0.25 0.16 14 1 0.02 0.02 -0.10 -0.02 0.04 -0.08 0.02 -0.01 0.02 15 6 -0.05 -0.01 0.00 0.00 -0.02 -0.01 0.04 0.00 -0.04 16 1 0.07 0.16 0.11 -0.08 -0.14 -0.08 -0.18 -0.52 -0.27 25 26 27 B A A Frequencies -- 1342.5628 1384.2138 1472.1966 Red. masses -- 1.2648 1.4138 1.1843 Frc consts -- 1.3432 1.5961 1.5123 IR Inten -- 0.5376 0.5797 1.6159 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.00 0.01 0.01 0.01 -0.01 -0.02 2 1 -0.06 -0.24 -0.15 0.02 0.13 0.04 0.16 0.35 0.12 3 1 0.00 0.00 -0.03 -0.02 0.04 0.12 -0.16 0.17 0.41 4 6 -0.01 0.03 0.04 -0.02 -0.13 0.01 -0.01 0.03 0.01 5 6 -0.01 0.03 -0.04 0.02 0.13 0.01 0.01 -0.03 0.01 6 1 -0.08 0.03 -0.01 -0.07 0.44 -0.04 0.12 -0.12 0.10 7 1 0.05 -0.30 0.00 -0.05 0.49 0.01 0.16 -0.01 -0.11 8 1 0.05 -0.30 0.00 0.05 -0.49 0.01 -0.16 0.01 -0.11 9 1 -0.08 0.03 0.01 0.07 -0.44 -0.04 -0.12 0.12 0.10 10 6 -0.03 -0.02 -0.05 0.00 0.01 -0.03 0.02 0.06 -0.04 11 6 0.03 -0.01 0.06 0.00 -0.01 0.01 -0.01 0.01 -0.02 12 1 0.14 0.47 -0.24 -0.01 0.00 -0.02 -0.08 -0.16 0.06 13 1 -0.06 -0.24 0.15 -0.02 -0.13 0.04 -0.16 -0.35 0.12 14 1 0.00 0.00 0.03 0.02 -0.04 0.12 0.16 -0.17 0.41 15 6 -0.03 -0.02 0.05 0.00 -0.01 -0.03 -0.02 -0.06 -0.04 16 1 0.14 0.47 0.24 0.01 0.00 -0.02 0.08 0.16 0.06 28 29 30 B A B Frequencies -- 1474.7791 1508.6235 1523.5569 Red. masses -- 1.1787 1.1092 1.1071 Frc consts -- 1.5105 1.4874 1.5141 IR Inten -- 0.1589 2.0621 4.8637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 2 1 0.17 0.37 0.13 -0.04 -0.11 -0.03 -0.03 -0.08 -0.02 3 1 -0.17 0.17 0.42 0.05 -0.05 -0.13 0.03 -0.03 -0.08 4 6 -0.01 0.03 0.01 -0.06 -0.02 0.00 -0.06 -0.01 0.00 5 6 -0.01 0.03 -0.01 0.06 0.02 0.00 -0.06 -0.01 0.00 6 1 0.07 -0.12 0.06 0.38 0.08 0.30 0.38 0.05 0.31 7 1 0.09 0.02 -0.07 0.36 0.03 -0.30 0.37 0.00 -0.31 8 1 0.09 0.02 0.07 -0.36 -0.03 -0.30 0.37 0.00 0.31 9 1 0.07 -0.12 -0.06 -0.38 -0.08 0.30 0.38 0.05 -0.31 10 6 -0.02 -0.07 0.04 0.00 -0.02 0.01 0.00 0.01 0.00 11 6 0.01 -0.01 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 12 1 0.08 0.17 -0.06 0.00 0.05 -0.01 0.01 -0.02 0.00 13 1 0.17 0.37 -0.13 0.04 0.11 -0.03 -0.03 -0.08 0.02 14 1 -0.17 0.17 -0.42 -0.05 0.05 -0.13 0.03 -0.03 0.08 15 6 -0.02 -0.07 -0.04 0.00 0.02 0.01 0.00 0.01 0.00 16 1 0.08 0.17 0.06 0.00 -0.05 -0.01 0.01 -0.02 0.00 31 32 33 A B A Frequencies -- 1731.4157 1734.3522 3014.5601 Red. masses -- 4.4665 4.5307 1.0639 Frc consts -- 7.8890 8.0295 5.6962 IR Inten -- 4.6865 13.5416 12.7572 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.19 0.18 0.01 0.19 0.18 0.00 0.00 0.00 2 1 -0.21 -0.29 0.03 -0.21 -0.29 0.03 0.00 0.00 0.01 3 1 0.20 0.05 -0.25 0.20 0.05 -0.24 0.00 0.00 0.00 4 6 0.01 0.03 0.02 0.01 0.05 0.02 -0.04 0.00 -0.02 5 6 -0.01 -0.03 0.02 0.01 0.05 -0.02 0.04 0.00 -0.02 6 1 -0.05 -0.10 -0.02 -0.04 -0.13 -0.02 0.15 0.00 -0.23 7 1 0.03 0.09 0.00 0.03 0.07 0.00 0.38 0.01 0.52 8 1 -0.03 -0.09 0.00 0.03 0.07 0.00 -0.38 -0.01 0.52 9 1 0.05 0.10 -0.02 -0.04 -0.13 0.02 -0.15 0.00 -0.23 10 6 0.04 0.23 -0.18 -0.04 -0.23 0.18 0.00 0.00 0.00 11 6 -0.01 -0.19 0.18 0.01 0.19 -0.18 0.00 0.00 0.00 12 1 -0.17 -0.24 -0.01 0.17 0.24 0.01 -0.01 0.00 -0.02 13 1 0.21 0.29 0.03 -0.21 -0.29 -0.03 0.00 0.00 0.01 14 1 -0.20 -0.05 -0.25 0.20 0.05 0.24 0.00 0.00 0.00 15 6 -0.04 -0.23 -0.18 -0.04 -0.23 -0.18 0.00 0.00 0.00 16 1 0.17 0.24 -0.01 0.17 0.24 -0.01 0.01 0.00 -0.02 34 35 36 B B A Frequencies -- 3017.0035 3071.5247 3087.2963 Red. masses -- 1.0707 1.0901 1.0986 Frc consts -- 5.7420 6.0591 6.1696 IR Inten -- 42.0911 9.8192 26.2641 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 -0.01 0.00 0.01 0.01 0.00 -0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 4 6 0.04 0.00 0.03 -0.03 0.00 0.05 0.02 0.00 -0.06 5 6 0.04 0.00 -0.03 -0.03 0.00 -0.05 -0.02 0.00 -0.06 6 1 -0.08 0.00 0.13 0.40 -0.01 -0.56 -0.38 0.01 0.52 7 1 -0.41 -0.01 -0.55 -0.09 0.00 -0.11 0.16 0.00 0.20 8 1 -0.41 -0.01 0.55 -0.09 0.00 0.11 -0.16 0.00 0.20 9 1 -0.08 0.00 -0.13 0.40 -0.01 0.56 0.38 -0.01 0.52 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 0.00 -0.05 -0.01 -0.06 -0.07 -0.01 -0.10 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.00 0.00 0.00 -0.05 -0.01 0.06 0.07 0.01 -0.10 37 38 39 B A B Frequencies -- 3134.8264 3135.2964 3155.8375 Red. masses -- 1.0838 1.0841 1.0656 Frc consts -- 6.2751 6.2788 6.2528 IR Inten -- 17.1333 43.9996 10.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.04 2 1 -0.05 -0.01 0.07 -0.05 -0.01 0.07 -0.32 -0.04 0.45 3 1 0.09 0.13 -0.01 0.10 0.13 -0.02 0.25 0.33 -0.04 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.04 0.00 0.06 -0.06 0.00 0.08 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.04 0.00 0.05 -0.01 0.00 -0.01 8 1 0.01 0.00 -0.01 -0.04 0.00 0.05 -0.01 0.00 0.01 9 1 -0.04 0.00 -0.06 0.06 0.00 0.08 0.00 0.00 0.00 10 6 0.03 0.00 0.05 -0.03 0.00 -0.05 -0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.04 12 1 -0.40 -0.06 -0.54 0.40 0.06 0.53 0.09 0.01 0.12 13 1 -0.05 -0.01 -0.07 0.05 0.01 0.07 -0.32 -0.04 -0.45 14 1 0.09 0.13 0.01 -0.10 -0.13 -0.02 0.25 0.33 0.04 15 6 0.03 0.00 -0.05 0.03 0.00 -0.05 -0.01 0.00 0.01 16 1 -0.40 -0.06 0.54 -0.40 -0.06 0.53 0.09 0.01 -0.12 40 41 42 A B A Frequencies -- 3156.1126 3234.3364 3234.4470 Red. masses -- 1.0659 1.1157 1.1157 Frc consts -- 6.2554 6.8764 6.8767 IR Inten -- 3.2601 34.6876 10.2692 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 -0.05 -0.04 0.03 0.05 0.04 -0.03 2 1 -0.32 -0.04 0.45 0.25 0.02 -0.35 -0.25 -0.02 0.35 3 1 0.25 0.33 -0.04 0.32 0.45 -0.04 -0.32 -0.45 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 10 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 -0.01 0.03 -0.04 -0.05 -0.04 -0.03 -0.05 -0.04 -0.03 12 1 -0.09 -0.01 -0.13 0.04 0.01 0.06 0.04 0.01 0.06 13 1 0.32 0.04 0.45 0.25 0.02 0.35 0.25 0.02 0.35 14 1 -0.25 -0.33 -0.04 0.32 0.45 0.04 0.32 0.45 0.04 15 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.09 0.01 -0.13 0.04 0.01 -0.06 -0.04 -0.01 0.06 ------------------- - 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 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 140.956181305.655131341.66996 X 0.15398 0.00000 0.98807 Y 0.98807 0.00000 -0.15398 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.61447 0.06634 0.06456 Rotational constants (GHZ): 12.80356 1.38225 1.34515 Zero-point vibrational energy 374172.5 (Joules/Mol) 89.42938 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.86 143.02 167.34 314.45 500.96 (Kelvin) 599.09 629.30 912.71 954.75 1139.60 1348.65 1350.60 1351.84 1375.35 1397.05 1480.43 1492.71 1494.90 1581.74 1711.57 1805.02 1855.24 1907.14 1922.32 1931.65 1991.57 2118.16 2121.88 2170.57 2192.06 2491.12 2495.34 4337.27 4340.79 4419.23 4441.93 4510.31 4510.99 4540.54 4540.94 4653.48 4653.64 Zero-point correction= 0.142515 (Hartree/Particle) Thermal correction to Energy= 0.149835 Thermal correction to Enthalpy= 0.150780 Thermal correction to Gibbs Free Energy= 0.111638 Sum of electronic and zero-point Energies= -234.469286 Sum of electronic and thermal Energies= -234.461965 Sum of electronic and thermal Enthalpies= -234.461021 Sum of electronic and thermal Free Energies= -234.500162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.023 25.457 82.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.626 Vibrational 92.246 19.495 17.624 Vibration 1 0.599 1.966 4.019 Vibration 2 0.604 1.950 3.466 Vibration 3 0.608 1.936 3.161 Vibration 4 0.646 1.813 1.971 Vibration 5 0.726 1.579 1.174 Vibration 6 0.780 1.435 0.904 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.446811D-51 -51.349876 -118.237460 Total V=0 0.159307D+15 14.202235 32.701855 Vib (Bot) 0.171882D-63 -63.764769 -146.823807 Vib (Bot) 1 0.274921D+01 0.439208 1.011313 Vib (Bot) 2 0.206485D+01 0.314889 0.725059 Vib (Bot) 3 0.175858D+01 0.245162 0.564506 Vib (Bot) 4 0.905617D+00 -0.043055 -0.099139 Vib (Bot) 5 0.530512D+00 -0.275305 -0.633913 Vib (Bot) 6 0.422855D+00 -0.373809 -0.860726 Vib (Bot) 7 0.396060D+00 -0.402239 -0.926189 Vib (V=0) 0.612833D+02 1.787342 4.115508 Vib (V=0) 1 0.329431D+01 0.517764 1.192195 Vib (V=0) 2 0.262453D+01 0.419051 0.964901 Vib (V=0) 3 0.232828D+01 0.367035 0.845128 Vib (V=0) 4 0.153448D+01 0.185960 0.428189 Vib (V=0) 5 0.122900D+01 0.089552 0.206202 Vib (V=0) 6 0.115483D+01 0.062519 0.143956 Vib (V=0) 7 0.113786D+01 0.056088 0.129148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.889397D+05 4.949096 11.395714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010325 -0.000011002 -0.000011307 2 1 -0.000007130 0.000002168 0.000001044 3 1 -0.000006428 0.000006475 0.000005132 4 6 -0.000027060 -0.000005880 -0.000005909 5 6 0.000027060 0.000005880 -0.000005909 6 1 0.000005599 -0.000001756 0.000000116 7 1 0.000001168 -0.000005053 -0.000000273 8 1 -0.000001168 0.000005053 -0.000000273 9 1 -0.000005599 0.000001756 0.000000116 10 6 -0.000016341 -0.000011083 0.000019104 11 6 -0.000010325 0.000011002 -0.000011307 12 1 0.000005982 0.000004071 -0.000007907 13 1 0.000007130 -0.000002168 0.000001044 14 1 0.000006428 -0.000006475 0.000005132 15 6 0.000016341 0.000011083 0.000019104 16 1 -0.000005982 -0.000004071 -0.000007907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027060 RMS 0.000009692 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 --- 0.00062 0.00073 0.00131 0.00359 0.01163 Eigenvalues --- 0.01315 0.01380 0.02818 0.02874 0.03573 Eigenvalues --- 0.04616 0.04797 0.05884 0.06301 0.06858 Eigenvalues --- 0.07350 0.08279 0.08523 0.09506 0.11005 Eigenvalues --- 0.13488 0.14169 0.14496 0.17284 0.17608 Eigenvalues --- 0.20453 0.21010 0.24231 0.30905 0.43255 Eigenvalues --- 0.51161 0.57615 0.59082 0.69726 0.76035 Eigenvalues --- 0.77702 0.83857 0.85018 0.95346 0.96632 Eigenvalues --- 1.48167 1.48193 Angle between quadratic step and forces= 67.55 degrees. ClnCor: largest displacement from symmetrization is 2.26D-12 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.55D-16 for atom 3. TrRot= 0.000000 0.000000 0.000001 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.83155 0.00001 0.00000 0.00011 0.00014 0.83169 Y1 5.37070 -0.00001 0.00000 -0.00013 -0.00013 5.37057 Z1 1.12962 -0.00001 0.00000 0.00005 0.00005 1.12967 X2 -0.35826 -0.00001 0.00000 0.00001 0.00005 -0.35821 Y2 5.25824 0.00000 0.00000 -0.00022 -0.00021 5.25802 Z2 2.80359 0.00000 0.00000 0.00000 0.00000 2.80358 X3 2.03863 -0.00001 0.00000 -0.00009 -0.00004 2.03859 Y3 7.02488 0.00001 0.00000 0.00003 0.00002 7.02490 Z3 0.97214 0.00001 0.00000 0.00018 0.00018 0.97232 X4 -0.79883 -0.00003 0.00000 -0.00006 -0.00005 -0.79888 Y4 1.22495 -0.00001 0.00000 -0.00003 -0.00003 1.22492 Z4 -0.55845 -0.00001 0.00000 -0.00003 -0.00003 -0.55848 X5 0.79883 0.00003 0.00000 0.00006 0.00005 0.79888 Y5 -1.22495 0.00001 0.00000 0.00003 0.00003 -1.22492 Z5 -0.55845 -0.00001 0.00000 -0.00003 -0.00003 -0.55848 X6 -2.01910 0.00001 0.00000 0.00006 0.00007 -2.01903 Y6 1.25056 0.00000 0.00000 -0.00008 -0.00007 1.25049 Z6 1.11696 0.00000 0.00000 0.00004 0.00004 1.11700 X7 -2.06032 0.00000 0.00000 -0.00006 -0.00006 -2.06038 Y7 1.18812 -0.00001 0.00000 -0.00010 -0.00008 1.18803 Z7 -2.21261 0.00000 0.00000 -0.00001 -0.00001 -2.21262 X8 2.06032 0.00000 0.00000 0.00006 0.00006 2.06038 Y8 -1.18812 0.00001 0.00000 0.00010 0.00008 -1.18803 Z8 -2.21261 0.00000 0.00000 -0.00001 -0.00001 -2.21262 X9 2.01910 -0.00001 0.00000 -0.00006 -0.00007 2.01903 Y9 -1.25056 0.00000 0.00000 0.00008 0.00007 -1.25049 Z9 1.11696 0.00000 0.00000 0.00004 0.00004 1.11700 X10 -0.79883 -0.00002 0.00000 -0.00004 -0.00006 -0.79889 Y10 -3.57451 -0.00001 0.00000 0.00004 0.00005 -3.57446 Z10 -0.63744 0.00002 0.00000 -0.00002 -0.00001 -0.63746 X11 -0.83155 -0.00001 0.00000 -0.00011 -0.00014 -0.83169 Y11 -5.37070 0.00001 0.00000 0.00013 0.00013 -5.37057 Z11 1.12962 -0.00001 0.00000 0.00005 0.00005 1.12967 X12 -2.02993 0.00001 0.00000 0.00022 0.00019 -2.02974 Y12 -3.76601 0.00000 0.00000 0.00005 0.00006 -3.76595 Z12 -2.28242 -0.00001 0.00000 -0.00021 -0.00021 -2.28264 X13 0.35826 0.00001 0.00000 -0.00001 -0.00005 0.35821 Y13 -5.25824 0.00000 0.00000 0.00022 0.00021 -5.25802 Z13 2.80359 0.00000 0.00000 0.00000 0.00000 2.80358 X14 -2.03863 0.00001 0.00000 0.00009 0.00004 -2.03859 Y14 -7.02488 -0.00001 0.00000 -0.00003 -0.00002 -7.02490 Z14 0.97214 0.00001 0.00000 0.00018 0.00018 0.97232 X15 0.79883 0.00002 0.00000 0.00004 0.00006 0.79889 Y15 3.57451 0.00001 0.00000 -0.00004 -0.00005 3.57446 Z15 -0.63744 0.00002 0.00000 -0.00002 -0.00001 -0.63746 X16 2.02993 -0.00001 0.00000 -0.00022 -0.00019 2.02974 Y16 3.76601 0.00000 0.00000 -0.00005 -0.00006 3.76595 Z16 -2.28242 -0.00001 0.00000 -0.00021 -0.00021 -2.28264 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-8.516503D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RB3LYP|6-31G(d)|C6H10|JL5810|04-Mar-2013|0||# f req b3lyp/6-31g(d) geom=connectivity||1-5 hexadiene HF app 6-31G frequ ency||0,1|C,0.44003544,2.84205278,0.59776965|H,-0.18958297,2.7825394,1 .48359449|H,1.07879633,3.71740751,0.51443403|C,-0.42272095,0.64821332, -0.29552123|C,0.42272095,-0.64821332,-0.29552123|H,-1.06845999,0.66176 586,0.59106901|H,-1.09027669,0.62872357,-1.17086207|H,1.09027669,-0.62 872357,-1.17086207|H,1.06845999,-0.66176586,0.59106901|C,-0.42272095,- 1.89154706,-0.33731998|C,-0.44003544,-2.84205278,0.59776965|H,-1.07419 371,-1.99288832,-1.20780605|H,0.18958297,-2.7825394,1.48359449|H,-1.07 879633,-3.71740751,0.51443403|C,0.42272095,1.89154706,-0.33731998|H,1. 07419371,1.99288832,-1.20780605||Version=EM64W-G09RevC.01|State=1-A|HF =-234.6118004|RMSD=6.151e-009|RMSF=9.692e-006|ZeroPoint=0.1425148|Ther mal=0.1498354|Dipole=0.,0.,-0.1024182|DipoleDeriv=-0.105942,0.0823292, 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EVIL Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 14:06:28 2013.