Entering Link 1 = C:\G09W\l1.exe PID= 4524. 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=H:\3rdyearlab\Module 3\chair_ts_guess\chair_ts_guess2a_321g.chk --------------------------------------------- # freq rhf/3-21g scrf=check geom=connectivity --------------------------------------------- 1/10=4,30=1,38=1,40=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41239 0.00018 0.2777 C 0.97754 -1.20635 -0.25641 C 0.97735 1.20621 -0.25713 H 1.30142 -2.12555 0.19964 H 0.82325 -1.27891 -1.31701 H 1.3007 2.12605 0.19796 H 0.8225 1.27773 -1.31772 H 1.80481 0.00048 1.27942 C -1.41239 0.00017 -0.27771 C -0.97736 1.20621 0.25713 C -0.97754 -1.20635 0.25641 H -1.30071 2.12605 -0.19796 H -0.82251 1.27773 1.31772 H -1.30141 -2.12556 -0.19964 H -0.82325 -1.27892 1.31701 H -1.8048 0.00047 -1.27942 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 1.412392 0.000179 0.277704 2 6 0 0.977542 -1.206350 -0.256408 3 6 0 0.977350 1.206214 -0.257129 4 1 0 1.301424 -2.125550 0.199639 5 1 0 0.823247 -1.278914 -1.317005 6 1 0 1.300702 2.126054 0.197959 7 1 0 0.822495 1.277732 -1.317718 8 1 0 1.804805 0.000482 1.279421 9 6 0 -1.412391 0.000172 -0.277706 10 6 0 -0.977357 1.206209 0.257129 11 6 0 -0.977536 -1.206354 0.256409 12 1 0 -1.300710 2.126048 -0.197960 13 1 0 -0.822507 1.277726 1.317720 14 1 0 -1.301412 -2.125556 -0.199638 15 1 0 -0.823245 -1.278916 1.317007 16 1 0 -1.804800 0.000473 -1.279424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389274 0.000000 3 C 1.389183 2.412564 0.000000 4 H 2.130054 1.076014 3.378507 0.000000 5 H 2.127503 1.074216 2.706095 1.801570 0.000000 6 H 2.130300 3.378727 1.075996 4.251604 3.757245 7 H 2.127321 2.705750 1.074218 3.756870 2.556647 8 H 1.075836 2.121221 2.121192 2.437075 3.056426 9 C 2.878868 2.677298 2.676906 3.480136 2.777460 10 C 2.676907 3.147347 2.021223 4.036925 3.449045 11 C 2.677299 2.021215 3.147346 2.458008 2.392429 12 H 3.479439 4.037167 2.457469 5.000527 4.166200 13 H 2.776425 3.447998 2.392645 4.164550 4.023269 14 H 3.480135 2.458006 4.036924 2.633283 2.545484 15 H 2.777464 2.392432 3.449046 2.545490 3.106277 16 H 3.574210 3.200689 3.199884 4.044284 2.923162 6 7 8 9 10 6 H 0.000000 7 H 1.801557 0.000000 8 H 2.437568 3.056375 0.000000 9 C 3.479440 2.776419 3.574212 0.000000 10 C 2.457472 2.392641 3.199888 1.389183 0.000000 11 C 4.037168 3.447995 3.200692 1.389274 2.412563 12 H 2.631368 2.545879 4.042884 2.130300 1.075996 13 H 2.545887 3.106697 2.921573 2.127320 1.074218 14 H 5.000527 4.164547 4.044285 2.130054 3.378506 15 H 4.166202 4.023268 2.923170 2.127503 2.706092 16 H 4.042882 2.921564 4.424583 1.075836 2.121192 11 12 13 14 15 11 C 0.000000 12 H 3.378726 0.000000 13 H 2.705748 1.801558 0.000000 14 H 1.076014 4.251604 3.756868 0.000000 15 H 1.074216 3.757243 2.556642 1.801571 0.000000 16 H 2.121221 2.437568 3.056375 2.437075 3.056426 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 -1.412392 -0.000179 0.277704 2 6 0 -0.977542 1.206350 -0.256408 3 6 0 -0.977350 -1.206214 -0.257129 4 1 0 -1.301424 2.125550 0.199639 5 1 0 -0.823247 1.278914 -1.317005 6 1 0 -1.300702 -2.126054 0.197959 7 1 0 -0.822495 -1.277732 -1.317718 8 1 0 -1.804805 -0.000482 1.279421 9 6 0 1.412391 -0.000172 -0.277706 10 6 0 0.977357 -1.206209 0.257129 11 6 0 0.977536 1.206354 0.256409 12 1 0 1.300710 -2.126048 -0.197960 13 1 0 0.822507 -1.277726 1.317720 14 1 0 1.301412 2.125556 -0.199638 15 1 0 0.823245 1.278916 1.317007 16 1 0 1.804800 -0.000473 -1.279424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900547 4.0325347 2.4710038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7415230344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687320. SCF Done: E(RHF) = -231.619322174 A.U. after 10 cycles Convg = 0.5815D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.52D-03 2.53D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.23D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.18D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.24D-11 1.08D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.68D-12 3.84D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.93D-14 8.02D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.34D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10047 -1.03225 -0.95516 -0.87206 Alpha occ. eigenvalues -- -0.76457 -0.74763 -0.65469 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50793 -0.50746 -0.50304 Alpha occ. eigenvalues -- -0.47899 -0.33690 -0.28113 Alpha virt. eigenvalues -- 0.14429 0.20652 0.28000 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32789 0.33098 0.34105 0.37753 0.38026 Alpha virt. eigenvalues -- 0.38458 0.38822 0.41866 0.53038 0.53983 Alpha virt. eigenvalues -- 0.57316 0.57368 0.88005 0.88832 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97940 0.98269 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09158 1.12156 1.14673 1.20023 Alpha virt. eigenvalues -- 1.26111 1.28960 1.29589 1.31543 1.33182 Alpha virt. eigenvalues -- 1.34299 1.38374 1.40629 1.41953 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48858 1.61278 1.62765 1.67669 Alpha virt. eigenvalues -- 1.77733 1.95790 2.00045 2.28238 2.30780 Alpha virt. eigenvalues -- 2.75362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303675 0.438449 0.438505 -0.044523 -0.049709 -0.044474 2 C 0.438449 5.372653 -0.112747 0.387656 0.397091 0.003379 3 C 0.438505 -0.112747 5.372832 0.003383 0.000561 0.387645 4 H -0.044523 0.387656 0.003383 0.471809 -0.024073 -0.000062 5 H -0.049709 0.397091 0.000561 -0.024073 0.474318 -0.000042 6 H -0.044474 0.003379 0.387645 -0.000062 -0.000042 0.471714 7 H -0.049738 0.000560 0.397104 -0.000041 0.001851 -0.024070 8 H 0.407691 -0.042357 -0.042360 -0.002379 0.002272 -0.002374 9 C -0.052646 -0.055700 -0.055751 0.001081 -0.006375 0.001082 10 C -0.055751 -0.018434 0.093229 0.000187 0.000460 -0.010530 11 C -0.055700 0.093398 -0.018434 -0.010515 -0.020974 0.000187 12 H 0.001082 0.000187 -0.010530 0.000000 -0.000011 -0.000292 13 H -0.006389 0.000460 -0.020960 -0.000011 -0.000005 -0.000561 14 H 0.001081 -0.010515 0.000187 -0.000290 -0.000562 0.000000 15 H -0.006375 -0.020974 0.000460 -0.000562 0.000957 -0.000011 16 H 0.000010 0.000219 0.000215 -0.000016 0.000395 -0.000016 7 8 9 10 11 12 1 C -0.049738 0.407691 -0.052646 -0.055751 -0.055700 0.001082 2 C 0.000560 -0.042357 -0.055700 -0.018434 0.093398 0.000187 3 C 0.397104 -0.042360 -0.055751 0.093229 -0.018434 -0.010530 4 H -0.000041 -0.002379 0.001081 0.000187 -0.010515 0.000000 5 H 0.001851 0.002272 -0.006375 0.000460 -0.020974 -0.000011 6 H -0.024070 -0.002374 0.001082 -0.010530 0.000187 -0.000292 7 H 0.474320 0.002273 -0.006389 -0.020960 0.000460 -0.000561 8 H 0.002273 0.468650 0.000010 0.000215 0.000219 -0.000016 9 C -0.006389 0.000010 5.303676 0.438505 0.438449 -0.044474 10 C -0.020960 0.000215 0.438505 5.372832 -0.112747 0.387645 11 C 0.000460 0.000219 0.438449 -0.112747 5.372653 0.003379 12 H -0.000561 -0.000016 -0.044474 0.387645 0.003379 0.471714 13 H 0.000957 0.000397 -0.049738 0.397104 0.000560 -0.024070 14 H -0.000011 -0.000016 -0.044523 0.003383 0.387656 -0.000062 15 H -0.000005 0.000395 -0.049709 0.000561 0.397091 -0.000042 16 H 0.000397 0.000004 0.407691 -0.042360 -0.042357 -0.002374 13 14 15 16 1 C -0.006389 0.001081 -0.006375 0.000010 2 C 0.000460 -0.010515 -0.020974 0.000219 3 C -0.020960 0.000187 0.000460 0.000215 4 H -0.000011 -0.000290 -0.000562 -0.000016 5 H -0.000005 -0.000562 0.000957 0.000395 6 H -0.000561 0.000000 -0.000011 -0.000016 7 H 0.000957 -0.000011 -0.000005 0.000397 8 H 0.000397 -0.000016 0.000395 0.000004 9 C -0.049738 -0.044523 -0.049709 0.407691 10 C 0.397104 0.003383 0.000561 -0.042360 11 C 0.000560 0.387656 0.397091 -0.042357 12 H -0.024070 -0.000062 -0.000042 -0.002374 13 H 0.474320 -0.000041 0.001851 0.002273 14 H -0.000041 0.471809 -0.024073 -0.002379 15 H 0.001851 -0.024073 0.474318 0.002272 16 H 0.002273 -0.002379 0.002272 0.468649 Mulliken atomic charges: 1 1 C -0.225190 2 C -0.433325 3 C -0.433339 4 H 0.218356 5 H 0.223846 6 H 0.218423 7 H 0.223852 8 H 0.207377 9 C -0.225190 10 C -0.433339 11 C -0.433325 12 H 0.218423 13 H 0.223852 14 H 0.218356 15 H 0.223846 16 H 0.207377 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017813 2 C 0.008877 3 C 0.008935 9 C -0.017813 10 C 0.008936 11 C 0.008877 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212133 2 C 0.084103 3 C 0.084059 4 H 0.017918 5 H -0.009687 6 H 0.018037 7 H -0.009686 8 H 0.027390 9 C -0.212134 10 C 0.084059 11 C 0.084103 12 H 0.018037 13 H -0.009685 14 H 0.017918 15 H -0.009687 16 H 0.027390 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184743 2 C 0.092333 3 C 0.092410 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.184744 10 C 0.092410 11 C 0.092333 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): = 569.9923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0013 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3705 YY= -35.6407 ZZ= -36.8762 XY= 0.0000 XZ= -2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4081 YY= 3.3218 ZZ= 2.0863 XY= 0.0000 XZ= -2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0137 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0029 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0028 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7323 YYYY= -308.2639 ZZZZ= -86.4920 XXXY= -0.0002 XXXZ= -13.2585 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6569 ZZZY= 0.0000 XXYY= -111.5065 XXZZ= -73.4769 YYZZ= -68.8251 XXYZ= 0.0000 YYXZ= -4.0295 ZZXY= 0.0000 N-N= 2.317415230344D+02 E-N=-1.001823723689D+03 KE= 2.312260432927D+02 Exact polarizability: 64.153 0.000 70.964 -5.788 0.000 49.763 Approx polarizability: 63.837 0.000 69.222 -7.389 0.000 45.870 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 --- -818.0650 -0.0005 0.0003 0.0004 1.5328 4.7872 Low frequencies --- 5.8752 209.5778 395.6572 ****** 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 -- -818.0650 209.5778 395.6572 Red. masses -- 9.8800 2.2196 6.7667 Frc consts -- 3.8957 0.0574 0.6241 IR Inten -- 5.7943 1.5751 0.0000 Raman Activ -- 0.0001 0.0000 17.0334 Depolar (P) -- 0.3731 0.2302 0.3803 Depolar (U) -- 0.5434 0.3742 0.5510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 3 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 4 5 6 A A A Frequencies -- 419.0458 421.9544 497.0290 Red. masses -- 4.3771 1.9976 1.8041 Frc consts -- 0.4529 0.2095 0.2626 IR Inten -- 0.0000 6.3498 0.0000 Raman Activ -- 17.2612 0.0000 3.8947 Depolar (P) -- 0.7500 0.7500 0.5438 Depolar (U) -- 0.8571 0.8571 0.7045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 8 9 A A A Frequencies -- 527.9837 574.6679 876.1495 Red. masses -- 1.5777 2.6359 1.6025 Frc consts -- 0.2591 0.5129 0.7248 IR Inten -- 1.2903 0.0000 170.9107 Raman Activ -- 0.0000 36.1099 0.0000 Depolar (P) -- 0.7500 0.7494 0.7272 Depolar (U) -- 0.8571 0.8567 0.8420 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 16 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 10 11 12 A A A Frequencies -- 876.5085 905.0469 909.6088 Red. masses -- 1.3913 1.1814 1.1444 Frc consts -- 0.6298 0.5702 0.5579 IR Inten -- 0.0004 30.1364 0.0011 Raman Activ -- 9.7597 0.0001 0.7368 Depolar (P) -- 0.7233 0.7309 0.7500 Depolar (U) -- 0.8395 0.8445 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 3 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 13 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 14 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 15 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 16 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 1019.0826 1087.2519 1097.1595 Red. masses -- 1.2970 1.9460 1.2733 Frc consts -- 0.7936 1.3554 0.9031 IR Inten -- 3.5171 0.0000 38.4788 Raman Activ -- 0.0000 36.0829 0.0001 Depolar (P) -- 0.1597 0.1281 0.7500 Depolar (U) -- 0.2755 0.2271 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 2 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 4 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 5 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 6 1 0.02 0.15 0.23 0.14 0.22 0.28 0.11 0.14 0.20 7 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 -0.24 -0.08 -0.05 8 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 10 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 11 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 13 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 -0.24 0.08 -0.05 14 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 16 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 16 17 18 A A A Frequencies -- 1107.2826 1135.3213 1136.9385 Red. masses -- 1.0526 1.7027 1.0261 Frc consts -- 0.7604 1.2931 0.7815 IR Inten -- 0.0018 4.2764 2.7771 Raman Activ -- 3.5469 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7376 Depolar (U) -- 0.8571 0.8571 0.8490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 3 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 4 1 -0.25 -0.16 0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 5 1 0.22 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 6 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 7 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 8 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 11 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 12 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 13 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 14 1 -0.25 0.16 0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 15 1 0.22 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 19 20 21 A A A Frequencies -- 1164.7275 1221.6660 1247.0200 Red. masses -- 1.2574 1.1707 1.2331 Frc consts -- 1.0050 1.0294 1.1298 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9274 12.4538 7.7222 Depolar (P) -- 0.6619 0.0854 0.7500 Depolar (U) -- 0.7965 0.1573 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 3 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 4 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 5 1 0.16 0.00 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 6 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 7 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 8 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 9 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 11 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 12 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 13 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 14 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 15 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 16 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 1266.8012 1367.8532 1391.4932 Red. masses -- 1.3424 1.4598 1.8729 Frc consts -- 1.2692 1.6092 2.1366 IR Inten -- 6.2181 2.9299 0.0001 Raman Activ -- 0.0000 0.0003 23.8297 Depolar (P) -- 0.7410 0.4094 0.2100 Depolar (U) -- 0.8512 0.5809 0.3471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 6 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 7 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 11 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 15 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 25 26 27 A A A Frequencies -- 1411.9370 1414.3322 1575.2765 Red. masses -- 1.3655 1.9614 1.4006 Frc consts -- 1.6039 2.3117 2.0478 IR Inten -- 0.0010 1.1748 4.9210 Raman Activ -- 26.1093 0.0230 0.0000 Depolar (P) -- 0.7500 0.7500 0.1639 Depolar (U) -- 0.8571 0.8571 0.2816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 3 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 -0.08 -0.21 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 6 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 7 1 0.07 -0.19 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 8 1 0.00 0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 9 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 11 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 12 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 0.07 0.19 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 14 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 15 1 -0.08 0.21 0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 16 1 0.00 -0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 28 29 30 A A A Frequencies -- 1605.9600 1677.6980 1679.4385 Red. masses -- 1.2439 1.4324 1.2233 Frc consts -- 1.8901 2.3755 2.0328 IR Inten -- 0.0000 0.1957 11.5018 Raman Activ -- 18.3582 0.0022 0.0000 Depolar (P) -- 0.7500 0.7491 0.7499 Depolar (U) -- 0.8571 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 5 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 6 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 10 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 11 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 12 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 14 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 16 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 31 32 33 A A A Frequencies -- 1680.6926 1732.0920 3299.1928 Red. masses -- 1.2187 2.5187 1.0604 Frc consts -- 2.0282 4.4521 6.8006 IR Inten -- 0.0000 0.0000 18.6367 Raman Activ -- 18.7411 3.3886 0.6868 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 3 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 0.03 0.01 4 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.12 0.36 0.19 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.29 6 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.10 -0.28 0.15 7 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.22 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.26 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 11 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.10 0.28 0.15 13 1 -0.07 0.33 0.05 -0.04 0.32 0.06 0.04 0.01 -0.22 14 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.12 -0.36 0.19 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.29 16 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 34 35 36 A A A Frequencies -- 3299.7170 3304.0114 3306.0808 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7930 6.8394 6.8075 IR Inten -- 0.2643 0.0304 42.1720 Raman Activ -- 48.1280 149.5195 0.0906 Depolar (P) -- 0.7500 0.2678 0.3160 Depolar (U) -- 0.8571 0.4225 0.4803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.10 0.28 0.15 0.11 -0.30 -0.16 0.11 -0.30 -0.16 5 1 0.05 0.01 -0.29 -0.04 -0.01 0.24 -0.05 -0.02 0.33 6 1 0.12 0.36 -0.19 0.10 0.29 -0.15 -0.11 -0.32 0.17 7 1 -0.06 0.01 0.35 -0.04 0.01 0.22 0.06 -0.02 -0.34 8 1 -0.01 0.00 0.03 -0.14 0.00 0.36 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.12 -0.36 -0.19 -0.10 0.29 0.15 0.11 -0.32 -0.17 13 1 -0.06 -0.01 0.35 0.04 0.01 -0.22 -0.06 -0.02 0.34 14 1 -0.10 -0.28 0.15 -0.11 -0.30 0.16 -0.11 -0.30 0.16 15 1 0.05 -0.01 -0.29 0.04 -0.01 -0.24 0.05 -0.02 -0.33 16 1 -0.01 0.00 0.03 0.14 0.00 -0.36 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 3317.0321 3319.6050 3372.6048 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0514 7.0358 7.4698 IR Inten -- 26.6038 0.0001 6.1463 Raman Activ -- 0.0000 319.8414 0.0078 Depolar (P) -- 0.7054 0.1415 0.7247 Depolar (U) -- 0.8273 0.2480 0.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 2 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 3 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 4 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 6 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 7 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 8 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 9 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 10 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 11 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 12 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 13 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 14 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 15 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 16 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.2306 3378.6040 3383.1186 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4893 7.4999 IR Inten -- 0.0007 0.0019 43.3145 Raman Activ -- 124.3834 93.1037 0.0029 Depolar (P) -- 0.6457 0.7500 0.7500 Depolar (U) -- 0.7847 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 3 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 1 -0.09 0.28 0.14 -0.09 0.28 0.13 0.09 -0.27 -0.13 5 1 -0.06 -0.03 0.35 -0.06 -0.03 0.38 0.06 0.03 -0.36 6 1 -0.10 -0.29 0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 7 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.37 8 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 11 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 12 1 0.10 -0.29 -0.14 0.09 -0.28 -0.13 0.09 -0.27 -0.13 13 1 0.06 0.03 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.37 14 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 15 1 0.06 -0.03 -0.35 -0.06 0.03 0.38 0.06 -0.03 -0.36 16 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 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 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 -- 393.18512 447.54511 730.36762 X 0.99990 0.00000 -0.01384 Y 0.00000 1.00000 0.00000 Z 0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19353 0.11859 Rotational constants (GHZ): 4.59005 4.03253 2.47100 1 imaginary frequencies ignored. Zero-point vibrational energy 400697.9 (Joules/Mol) 95.76909 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.26 602.91 607.10 715.11 (Kelvin) 759.65 826.82 1260.58 1261.10 1302.16 1308.72 1466.23 1564.31 1578.57 1593.13 1633.47 1635.80 1675.78 1757.70 1794.18 1822.64 1968.03 2002.05 2031.46 2034.91 2266.47 2310.62 2413.83 2416.33 2418.14 2492.09 4746.80 4747.55 4753.73 4756.71 4772.46 4776.17 4852.42 4860.51 4861.05 4867.55 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.852 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.890 7.782 Vibration 1 0.642 1.826 2.047 Vibration 2 0.762 1.479 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818478D-57 -57.086993 -131.447659 Total V=0 0.129465D+14 13.112151 30.191845 Vib (Bot) 0.218210D-69 -69.661124 -160.400667 Vib (Bot) 1 0.947857D+00 -0.023257 -0.053551 Vib (Bot) 2 0.451909D+00 -0.344949 -0.794274 Vib (Bot) 3 0.419327D+00 -0.377447 -0.869103 Vib (Bot) 4 0.415511D+00 -0.381417 -0.878246 Vib (Bot) 5 0.331542D+00 -0.479461 -1.104001 Vib (Bot) 6 0.303474D+00 -0.517879 -1.192461 Vib (Bot) 7 0.266580D+00 -0.574172 -1.322080 Vib (V=0) 0.345160D+01 0.538020 1.238837 Vib (V=0) 1 0.157165D+01 0.196356 0.452126 Vib (V=0) 2 0.117396D+01 0.069653 0.160382 Vib (V=0) 3 0.115256D+01 0.061664 0.141986 Vib (V=0) 4 0.115012D+01 0.060741 0.139862 Vib (V=0) 5 0.109993D+01 0.041366 0.095250 Vib (V=0) 6 0.108489D+01 0.035386 0.081479 Vib (V=0) 7 0.106663D+01 0.028012 0.064500 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128332D+06 5.108334 11.762374 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115122 -0.000007989 -0.000052651 2 6 -0.000086917 0.000028287 0.000043820 3 6 -0.000080560 -0.000022030 0.000031536 4 1 -0.000020714 0.000006304 -0.000023045 5 1 0.000022730 0.000016261 -0.000011574 6 1 0.000028727 -0.000025336 -0.000003882 7 1 0.000010909 0.000001133 -0.000006555 8 1 -0.000033617 0.000003397 0.000022308 9 6 -0.000115280 -0.000008014 0.000052917 10 6 0.000080583 -0.000021975 -0.000031696 11 6 0.000086869 0.000028232 -0.000043921 12 1 -0.000028869 -0.000025306 0.000003966 13 1 -0.000010677 0.000001199 0.000006500 14 1 0.000020605 0.000006264 0.000023105 15 1 -0.000022543 0.000016183 0.000011506 16 1 0.000033632 0.000003390 -0.000022334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115280 RMS 0.000040602 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 --- -0.28944 0.00360 0.01203 0.01544 0.01582 Eigenvalues --- 0.02346 0.02413 0.03177 0.03514 0.04116 Eigenvalues --- 0.04487 0.05138 0.05552 0.06031 0.06081 Eigenvalues --- 0.08185 0.09063 0.10240 0.10573 0.10628 Eigenvalues --- 0.11335 0.17517 0.17940 0.18295 0.19029 Eigenvalues --- 0.19105 0.24835 0.25967 0.31215 0.36042 Eigenvalues --- 0.45860 0.54191 0.68514 0.72714 0.90157 Eigenvalues --- 1.01496 1.01898 1.02336 1.11833 1.23965 Eigenvalues --- 1.24678 1.36242 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X11 X2 X3 X10 Y1 1 -0.47669 0.47669 -0.47665 0.47665 -0.13428 Y9 Z3 Z10 Z2 Z11 1 -0.13428 0.07273 -0.07273 -0.07244 0.07244 Angle between quadratic step and forces= 68.26 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000022 0.000000 0.000000 0.000016 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.66903 0.00012 0.00000 0.00014 0.00015 2.66918 Y1 0.00034 -0.00001 0.00000 -0.00034 -0.00037 -0.00003 Z1 0.52479 -0.00005 0.00000 -0.00001 -0.00005 0.52473 X2 1.84729 -0.00009 0.00000 -0.00096 -0.00096 1.84632 Y2 -2.27967 0.00003 0.00000 0.00033 0.00030 -2.27937 Z2 -0.48454 0.00004 0.00000 -0.00064 -0.00067 -0.48521 X3 1.84692 -0.00008 0.00000 -0.00056 -0.00057 1.84635 Y3 2.27941 -0.00002 0.00000 -0.00010 -0.00013 2.27929 Z3 -0.48590 0.00003 0.00000 0.00072 0.00069 -0.48522 X4 2.45934 -0.00002 0.00000 -0.00122 -0.00121 2.45812 Y4 -4.01671 0.00001 0.00000 -0.00041 -0.00044 -4.01714 Z4 0.37726 -0.00002 0.00000 -0.00204 -0.00208 0.37518 X5 1.55571 0.00002 0.00000 -0.00073 -0.00077 1.55495 Y5 -2.41680 0.00002 0.00000 0.00170 0.00168 -2.41512 Z5 -2.48878 -0.00001 0.00000 -0.00081 -0.00084 -2.48962 X6 2.45797 0.00003 0.00000 0.00013 0.00014 2.45811 Y6 4.01766 -0.00003 0.00000 -0.00056 -0.00059 4.01707 Z6 0.37409 0.00000 0.00000 0.00113 0.00109 0.37518 X7 1.55429 0.00001 0.00000 0.00068 0.00064 1.55493 Y7 2.41456 0.00000 0.00000 0.00050 0.00048 2.41504 Z7 -2.49013 -0.00001 0.00000 0.00053 0.00051 -2.48962 X8 3.41059 -0.00003 0.00000 -0.00103 -0.00099 3.40959 Y8 0.00091 0.00000 0.00000 -0.00092 -0.00094 -0.00003 Z8 2.41775 0.00002 0.00000 0.00048 0.00042 2.41818 X9 -2.66903 -0.00012 0.00000 -0.00014 -0.00015 -2.66918 Y9 0.00033 -0.00001 0.00000 -0.00034 -0.00037 -0.00004 Z9 -0.52479 0.00005 0.00000 0.00001 0.00006 -0.52473 X10 -1.84694 0.00008 0.00000 0.00056 0.00057 -1.84637 Y10 2.27940 -0.00002 0.00000 -0.00010 -0.00013 2.27928 Z10 0.48590 -0.00003 0.00000 -0.00072 -0.00069 0.48522 X11 -1.84728 0.00009 0.00000 0.00096 0.00096 -1.84631 Y11 -2.27968 0.00003 0.00000 0.00032 0.00030 -2.27938 Z11 0.48454 -0.00004 0.00000 0.00064 0.00067 0.48521 X12 -2.45799 -0.00003 0.00000 -0.00013 -0.00014 -2.45813 Y12 4.01765 -0.00003 0.00000 -0.00056 -0.00059 4.01706 Z12 -0.37409 0.00000 0.00000 -0.00113 -0.00109 -0.37518 X13 -1.55431 -0.00001 0.00000 -0.00067 -0.00063 -1.55494 Y13 2.41455 0.00000 0.00000 0.00050 0.00048 2.41503 Z13 2.49013 0.00001 0.00000 -0.00054 -0.00051 2.48962 X14 -2.45931 0.00002 0.00000 0.00121 0.00121 -2.45810 Y14 -4.01672 0.00001 0.00000 -0.00041 -0.00044 -4.01716 Z14 -0.37726 0.00002 0.00000 0.00204 0.00208 -0.37518 X15 -1.55571 -0.00002 0.00000 0.00073 0.00077 -1.55493 Y15 -2.41680 0.00002 0.00000 0.00170 0.00168 -2.41513 Z15 2.48878 0.00001 0.00000 0.00081 0.00084 2.48962 X16 -3.41058 0.00003 0.00000 0.00102 0.00098 -3.40960 Y16 0.00089 0.00000 0.00000 -0.00092 -0.00094 -0.00005 Z16 -2.41776 -0.00002 0.00000 -0.00047 -0.00041 -2.41818 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 14:57:04 2012.