Entering Link 1 = C:\G09W\l1.exe PID= 3092. 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 25-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Chai rfreq1.chk --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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; -------------------- Chair TS frequency 1 -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97675 -1.20649 0.2569 H 1.30021 -2.12629 -0.19825 H 0.82222 -1.27806 1.31757 C 1.41247 -0.00058 -0.27777 H 1.80396 -0.00084 -1.27987 C 0.9776 1.20582 0.25663 H 0.82379 1.27774 1.31735 H 1.30163 2.12523 -0.19882 C -0.97668 1.20651 -0.25662 H -1.29991 2.12629 0.19857 H -0.8227 1.27811 -1.31734 C -1.41246 0.00048 0.27783 H -1.80399 0.00049 1.2799 C -0.97774 -1.20574 -0.2569 H -0.82331 -1.27726 -1.31758 H -1.30159 -2.12544 0.19807 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 0.976754 -1.206488 0.256900 2 1 0 1.300208 -2.126289 -0.198253 3 1 0 0.822220 -1.278058 1.317573 4 6 0 1.412467 -0.000577 -0.277773 5 1 0 1.803964 -0.000839 -1.279871 6 6 0 0.977604 1.205820 0.256629 7 1 0 0.823791 1.277740 1.317352 8 1 0 1.301631 2.125227 -0.198815 9 6 0 -0.976675 1.206510 -0.256622 10 1 0 -1.299914 2.126294 0.198569 11 1 0 -0.822697 1.278107 -1.317335 12 6 0 -1.412463 0.000477 0.277828 13 1 0 -1.803994 0.000489 1.279898 14 6 0 -0.977738 -1.205738 -0.256898 15 1 0 -0.823312 -1.277261 -1.317576 16 1 0 -1.301592 -2.125436 0.198073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076021 0.000000 3 H 1.074258 1.801582 0.000000 4 C 1.389224 2.130159 2.127317 0.000000 5 H 2.121210 2.437459 3.056440 1.075858 0.000000 6 C 2.412308 3.378453 2.705438 1.389275 2.121256 7 H 2.705429 3.756520 2.555798 2.127218 3.056317 8 H 3.378394 4.251516 3.756543 2.130155 2.437453 9 C 3.146768 4.036725 3.447781 2.676846 3.199482 10 H 4.036590 5.000256 4.164761 3.479582 4.042838 11 H 3.448108 4.165211 4.022744 2.776991 2.921721 12 C 2.676856 3.479708 2.776604 2.879049 3.573770 13 H 3.199356 4.042794 2.921147 3.573788 4.423774 14 C 2.020898 2.457619 2.392496 2.676925 3.199394 15 H 2.392534 2.546187 3.106732 2.776656 2.921173 16 H 2.457394 2.631813 2.545959 3.479594 4.042612 6 7 8 9 10 6 C 0.000000 7 H 1.074227 0.000000 8 H 1.075980 1.801479 0.000000 9 C 2.020553 2.392519 2.457247 0.000000 10 H 2.457180 2.545946 2.631720 1.075958 0.000000 11 H 2.392420 3.106847 2.545873 1.074219 1.801422 12 C 2.676887 2.777201 3.479663 1.389267 2.130269 13 H 3.199561 2.921990 4.043020 2.121282 2.437707 14 C 3.146853 3.448396 4.036611 2.412248 3.378415 15 H 3.447769 4.022912 4.164605 2.705229 3.756332 16 H 4.036760 4.165531 5.000243 3.378488 4.251730 11 12 13 14 15 11 H 0.000000 12 C 2.127136 0.000000 13 H 3.056284 1.075844 0.000000 14 C 2.705190 1.389198 2.121185 0.000000 15 H 2.555368 2.127211 3.056346 1.074244 0.000000 16 H 3.756316 2.130296 2.437685 1.075976 1.801484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976753 -1.206489 0.256900 2 1 0 1.300206 -2.126290 -0.198253 3 1 0 0.822219 -1.278059 1.317573 4 6 0 1.412467 -0.000578 -0.277773 5 1 0 1.803964 -0.000841 -1.279871 6 6 0 0.977605 1.205819 0.256629 7 1 0 0.823792 1.277739 1.317352 8 1 0 1.301633 2.125226 -0.198815 9 6 0 -0.976674 1.206511 -0.256622 10 1 0 -1.299912 2.126295 0.198569 11 1 0 -0.822696 1.278108 -1.317335 12 6 0 -1.412463 0.000478 0.277828 13 1 0 -1.803994 0.000491 1.279898 14 6 0 -0.977739 -1.205737 -0.256898 15 1 0 -0.823313 -1.277260 -1.317576 16 1 0 -1.301594 -2.125435 0.198073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907971 4.0332545 2.4715862 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 231.7569115619 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) = -231.619322443 A.U. after 11 cycles Convg = 0.4101D-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 5.46D-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= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.52D-10 9.28D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.40D-10 2.98D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.57D-12 5.38D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-14 8.11D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.90D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.87D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03227 -0.95519 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74767 -0.65471 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50790 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47903 -0.33705 -0.28109 Alpha virt. eigenvalues -- 0.14419 0.20669 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34103 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57357 0.88002 0.88842 0.89363 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98265 1.06962 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12128 1.14691 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29574 1.31547 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45978 1.48869 1.61258 1.62751 1.67677 Alpha virt. eigenvalues -- 1.77705 1.95823 2.00064 2.28231 2.30806 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373045 0.387650 0.397085 0.438567 -0.042379 -0.112856 2 H 0.387650 0.471744 -0.024071 -0.044488 -0.002377 0.003385 3 H 0.397085 -0.024071 0.474383 -0.049735 0.002274 0.000555 4 C 0.438567 -0.044488 -0.049735 5.303702 0.407686 0.438354 5 H -0.042379 -0.002377 0.002274 0.407686 0.468741 -0.042376 6 C -0.112856 0.003385 0.000555 0.438354 -0.042376 5.373052 7 H 0.000552 -0.000042 0.001856 -0.049745 0.002275 0.397079 8 H 0.003386 -0.000062 -0.000042 -0.044483 -0.002379 0.387649 9 C -0.018449 0.000187 0.000461 -0.055794 0.000218 0.093460 10 H 0.000187 0.000000 -0.000011 0.001082 -0.000016 -0.010556 11 H 0.000460 -0.000011 -0.000005 -0.006379 0.000398 -0.020990 12 C -0.055780 0.001081 -0.006387 -0.052643 0.000010 -0.055788 13 H 0.000215 -0.000016 0.000398 0.000010 0.000004 0.000217 14 C 0.093182 -0.010528 -0.020982 -0.055769 0.000214 -0.018447 15 H -0.020976 -0.000562 0.000958 -0.006386 0.000399 0.000461 16 H -0.010536 -0.000291 -0.000562 0.001081 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000552 0.003386 -0.018449 0.000187 0.000460 -0.055780 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001081 3 H 0.001856 -0.000042 0.000461 -0.000011 -0.000005 -0.006387 4 C -0.049745 -0.044483 -0.055794 0.001082 -0.006379 -0.052643 5 H 0.002275 -0.002379 0.000218 -0.000016 0.000398 0.000010 6 C 0.397079 0.387649 0.093460 -0.010556 -0.020990 -0.055788 7 H 0.474405 -0.024074 -0.020984 -0.000563 0.000958 -0.006377 8 H -0.024074 0.471761 -0.010553 -0.000291 -0.000562 0.001082 9 C -0.020984 -0.010553 5.373009 0.387654 0.397083 0.438373 10 H -0.000563 -0.000291 0.387654 0.471721 -0.024077 -0.044461 11 H 0.000958 -0.000562 0.397083 -0.024077 0.474425 -0.049763 12 C -0.006377 0.001082 0.438373 -0.044461 -0.049763 5.303717 13 H 0.000397 -0.000016 -0.042364 -0.002377 0.002275 0.407676 14 C 0.000460 0.000187 -0.112869 0.003385 0.000553 0.438577 15 H -0.000005 -0.000011 0.000554 -0.000042 0.001858 -0.049754 16 H -0.000011 0.000000 0.003384 -0.000062 -0.000042 -0.044462 13 14 15 16 1 C 0.000215 0.093182 -0.020976 -0.010536 2 H -0.000016 -0.010528 -0.000562 -0.000291 3 H 0.000398 -0.020982 0.000958 -0.000562 4 C 0.000010 -0.055769 -0.006386 0.001081 5 H 0.000004 0.000214 0.000399 -0.000016 6 C 0.000217 -0.018447 0.000461 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042364 -0.112869 0.000554 0.003384 10 H -0.002377 0.003385 -0.000042 -0.000062 11 H 0.002275 0.000553 0.001858 -0.000042 12 C 0.407676 0.438577 -0.049754 -0.044462 13 H 0.468727 -0.042375 0.002275 -0.002375 14 C -0.042375 5.373008 0.397089 0.387654 15 H 0.002275 0.397089 0.474397 -0.024076 16 H -0.002375 0.387654 -0.024076 0.471699 Mulliken atomic charges: 1 1 C -0.433352 2 H 0.218402 3 H 0.223823 4 C -0.225061 5 H 0.207325 6 C -0.433385 7 H 0.223819 8 H 0.218409 9 C -0.433368 10 H 0.218427 11 H 0.223819 12 C -0.225100 13 H 0.207330 14 C -0.433339 15 H 0.223821 16 H 0.218430 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008874 4 C -0.017736 6 C 0.008843 9 C 0.008878 12 C -0.017770 14 C 0.008912 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084155 2 H 0.018042 3 H -0.009707 4 C -0.212397 5 H 0.027441 6 C 0.084188 7 H -0.009733 8 H 0.017986 9 C 0.084184 10 H 0.018017 11 H -0.009739 12 C -0.212395 13 H 0.027450 14 C 0.084136 15 H -0.009710 16 H 0.018080 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092491 2 H 0.000000 3 H 0.000000 4 C -0.184956 5 H 0.000000 6 C 0.092441 7 H 0.000000 8 H 0.000000 9 C 0.092462 10 H 0.000000 11 H 0.000000 12 C -0.184945 13 H 0.000000 14 C 0.092507 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6413 ZZ= -36.8759 XY= 0.0034 XZ= -2.0239 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3230 ZZ= 2.0884 XY= 0.0034 XZ= -2.0239 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0033 ZZZ= 0.0003 XYY= -0.0007 XXY= 0.0007 XXZ= -0.0006 XZZ= 0.0002 YZZ= 0.0005 YYZ= 0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6886 YYYY= -308.1867 ZZZZ= -86.5042 XXXY= 0.0223 XXXZ= -13.2273 YYYX= 0.0065 YYYZ= 0.0042 ZZZX= -2.6537 ZZZY= 0.0011 XXYY= -111.4789 XXZZ= -73.4697 YYZZ= -68.8276 XXYZ= 0.0025 YYXZ= -4.0242 ZZXY= 0.0016 N-N= 2.317569115619D+02 E-N=-1.001854675269D+03 KE= 2.312267546928D+02 Exact polarizability: 64.156 0.003 70.943 -5.796 0.002 49.769 Approx polarizability: 63.859 0.003 69.197 -7.395 0.003 45.881 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 --- -817.9006 -3.2174 0.0002 0.0005 0.0008 1.4799 Low frequencies --- 2.2968 209.5418 395.8705 ****** 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 -- -817.9006 209.5418 395.8705 Red. masses -- 9.8885 2.2191 6.7642 Frc consts -- 3.8974 0.0574 0.6246 IR Inten -- 5.8462 1.5761 0.0000 Raman Activ -- 0.0002 0.0000 16.9560 Depolar (P) -- 0.2546 0.6414 0.3831 Depolar (U) -- 0.4058 0.7816 0.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 11 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1341 422.0374 497.1207 Red. masses -- 4.3760 1.9980 1.8039 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0001 6.3565 0.0000 Raman Activ -- 17.2280 0.0003 3.8781 Depolar (P) -- 0.7500 0.7498 0.5428 Depolar (U) -- 0.8571 0.8570 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 3 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0244 574.7222 876.1439 Red. masses -- 1.5776 2.6369 1.6026 Frc consts -- 0.2592 0.5132 0.7248 IR Inten -- 1.2910 0.0000 171.5855 Raman Activ -- 0.0000 36.1892 0.0012 Depolar (P) -- 0.7405 0.7495 0.7261 Depolar (U) -- 0.8509 0.8568 0.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 3 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.32 0.00 0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.37 0.03 0.12 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.37 -0.03 0.12 10 11 12 A A A Frequencies -- 876.6535 905.0870 909.5738 Red. masses -- 1.3912 1.1814 1.1446 Frc consts -- 0.6299 0.5702 0.5579 IR Inten -- 0.0213 30.2147 0.0012 Raman Activ -- 9.7516 0.0001 0.7415 Depolar (P) -- 0.7224 0.5059 0.7500 Depolar (U) -- 0.8388 0.6719 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 3 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 9 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 11 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 15 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.19 -0.07 16 1 0.30 0.02 0.16 0.42 -0.02 0.17 0.20 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1065 1087.1831 1097.1265 Red. masses -- 1.2972 1.9460 1.2732 Frc consts -- 0.7938 1.3552 0.9029 IR Inten -- 3.4817 0.0003 38.4603 Raman Activ -- 0.0000 36.3372 0.0002 Depolar (P) -- 0.1153 0.1282 0.1464 Depolar (U) -- 0.2068 0.2272 0.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 3 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 -0.24 0.08 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 0.24 0.29 0.10 -0.03 0.09 -0.01 -0.25 -0.08 -0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 11 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3537 1135.3707 1137.1961 Red. masses -- 1.0525 1.7024 1.0261 Frc consts -- 0.7604 1.2929 0.7818 IR Inten -- 0.0002 4.2948 2.7731 Raman Activ -- 3.5570 0.0000 0.0000 Depolar (P) -- 0.7500 0.5948 0.2432 Depolar (U) -- 0.8571 0.7459 0.3913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 3 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 7 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 8 1 -0.26 0.16 0.10 0.31 -0.27 -0.10 0.23 -0.12 -0.06 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.32 -0.27 -0.10 0.23 -0.12 -0.05 19 20 21 A A A Frequencies -- 1164.8629 1221.9310 1247.2186 Red. masses -- 1.2574 1.1709 1.2331 Frc consts -- 1.0052 1.0300 1.1301 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9692 12.5493 7.7153 Depolar (P) -- 0.6640 0.0859 0.7500 Depolar (U) -- 0.7981 0.1582 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 3 1 0.16 0.00 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 7 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 15 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.0168 1367.8525 1391.5942 Red. masses -- 1.3424 1.4596 1.8728 Frc consts -- 1.2696 1.6091 2.1368 IR Inten -- 6.1930 2.9398 0.0000 Raman Activ -- 0.0000 0.0000 23.8821 Depolar (P) -- 0.7439 0.6536 0.2104 Depolar (U) -- 0.8531 0.7905 0.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8877 1414.4362 1575.2097 Red. masses -- 1.3654 1.9626 1.4006 Frc consts -- 1.6036 2.3134 2.0475 IR Inten -- 0.0000 1.1735 4.9156 Raman Activ -- 26.1266 0.0003 0.0000 Depolar (P) -- 0.7500 0.6948 0.4383 Depolar (U) -- 0.8571 0.8199 0.6095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 3 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9398 1677.7281 1679.4589 Red. masses -- 1.2440 1.4324 1.2232 Frc consts -- 1.8903 2.3756 2.0327 IR Inten -- 0.0000 0.1973 11.5333 Raman Activ -- 18.3328 0.0021 0.0001 Depolar (P) -- 0.7500 0.7484 0.7486 Depolar (U) -- 0.8571 0.8561 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 2 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 3 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 11 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.01 -0.11 -0.34 0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.28 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6978 1732.0524 3299.2301 Red. masses -- 1.2186 2.5173 1.0604 Frc consts -- 2.0281 4.4495 6.8003 IR Inten -- 0.0001 0.0000 17.9829 Raman Activ -- 18.7352 3.3458 2.7550 Depolar (P) -- 0.7470 0.7500 0.7195 Depolar (U) -- 0.8552 0.8571 0.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.01 -0.04 0.01 2 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.13 0.40 0.21 3 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 0.06 0.01 -0.33 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 6 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.02 0.00 7 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.03 -0.01 -0.18 8 1 -0.06 0.15 0.32 -0.03 0.02 0.22 -0.08 -0.24 0.12 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.02 0.00 10 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 -0.08 0.23 0.12 11 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.03 0.01 -0.17 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.24 14 6 -0.01 0.06 0.03 -0.02 0.12 0.03 0.01 0.03 0.01 15 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.31 16 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.13 -0.38 0.19 34 35 36 A A A Frequencies -- 3299.7811 3304.0423 3306.1176 Red. masses -- 1.0590 1.0634 1.0571 Frc consts -- 6.7936 6.8398 6.8078 IR Inten -- 1.0441 0.1314 41.9674 Raman Activ -- 45.9729 148.0769 0.3933 Depolar (P) -- 0.7500 0.2701 0.3719 Depolar (U) -- 0.8571 0.4253 0.5422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.01 2 1 -0.08 0.24 0.13 0.10 -0.30 -0.15 0.10 -0.29 -0.15 3 1 0.04 0.01 -0.26 -0.04 -0.01 0.24 -0.05 -0.01 0.32 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 -0.03 0.00 0.06 -0.14 0.00 0.35 0.01 0.00 -0.02 6 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 7 1 -0.06 0.02 0.38 -0.04 0.01 0.21 0.06 -0.02 -0.34 8 1 0.13 0.39 -0.20 0.09 0.27 -0.14 -0.11 -0.32 0.17 9 6 0.00 0.04 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 0.13 -0.38 -0.20 -0.10 0.28 0.15 0.11 -0.33 -0.17 11 1 -0.06 -0.02 0.37 0.04 0.01 -0.21 -0.06 -0.02 0.35 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 -0.03 0.00 0.06 0.15 0.00 -0.37 -0.01 0.00 0.02 14 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.04 -0.01 -0.25 0.05 -0.01 -0.26 0.05 -0.01 -0.33 16 1 -0.08 -0.23 0.12 -0.11 -0.32 0.17 -0.11 -0.30 0.16 37 38 39 A A A Frequencies -- 3316.8839 3319.4791 3372.5645 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4696 IR Inten -- 26.5689 0.0197 6.2456 Raman Activ -- 0.2217 320.2388 0.0920 Depolar (P) -- 0.1389 0.1410 0.6587 Depolar (U) -- 0.2438 0.2472 0.7942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 2 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.15 3 1 0.04 0.01 -0.22 0.04 0.01 -0.25 0.06 0.03 -0.38 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.24 0.00 0.59 -0.20 0.00 0.50 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 -0.02 0.07 0.04 0.04 -0.13 -0.06 0.10 -0.28 -0.14 11 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 0.06 0.03 -0.35 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.22 0.00 0.56 0.21 0.00 -0.53 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.1966 3378.5482 3383.0721 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4892 7.4999 IR Inten -- 0.0257 0.0351 43.2221 Raman Activ -- 124.5105 93.3950 0.1332 Depolar (P) -- 0.6440 0.7487 0.6959 Depolar (U) -- 0.7834 0.8563 0.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 2 1 -0.10 0.31 0.15 -0.09 0.25 0.12 -0.08 0.25 0.12 3 1 -0.06 -0.03 0.38 -0.05 -0.02 0.34 -0.05 -0.03 0.34 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 -0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 6 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 -0.06 0.03 0.33 0.06 -0.03 -0.39 -0.06 0.03 0.37 8 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 -0.09 -0.27 0.13 9 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 0.10 -0.31 -0.15 0.08 -0.25 -0.12 -0.09 0.28 0.14 11 1 0.06 0.03 -0.38 0.05 0.02 -0.33 -0.06 -0.03 0.38 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.06 0.00 -0.15 -0.01 0.00 0.02 -0.07 0.00 0.16 14 6 -0.01 -0.02 0.03 0.01 0.02 -0.05 0.01 0.02 -0.04 15 1 0.05 -0.02 -0.29 -0.06 0.03 0.42 -0.06 0.03 0.36 16 1 0.08 0.24 -0.12 -0.11 -0.32 0.15 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12154 447.46524 730.19552 X 0.99990 0.00023 -0.01380 Y -0.00023 1.00000 0.00000 Z 0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11862 Rotational constants (GHZ): 4.59080 4.03325 2.47159 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.4 (Joules/Mol) 95.77137 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.57 603.04 607.22 715.24 (Kelvin) 759.71 826.90 1260.57 1261.31 1302.22 1308.67 1466.27 1564.21 1578.52 1593.23 1633.54 1636.17 1675.98 1758.08 1794.47 1822.95 1968.03 2002.19 2031.39 2035.06 2266.37 2310.59 2413.87 2416.36 2418.15 2492.03 4746.85 4747.64 4753.77 4756.76 4772.25 4775.98 4852.36 4860.47 4860.97 4867.48 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814843D-57 -57.088926 -131.452110 Total V=0 0.129387D+14 13.111892 30.191246 Vib (Bot) 0.217304D-69 -69.662932 -160.404830 Vib (Bot) 1 0.948034D+00 -0.023176 -0.053365 Vib (Bot) 2 0.451596D+00 -0.345250 -0.794968 Vib (Bot) 3 0.419211D+00 -0.377568 -0.869381 Vib (Bot) 4 0.415403D+00 -0.381530 -0.878506 Vib (Bot) 5 0.331454D+00 -0.479577 -1.104266 Vib (Bot) 6 0.303439D+00 -0.517929 -1.192575 Vib (Bot) 7 0.266541D+00 -0.574237 -1.322229 Vib (V=0) 0.345052D+01 0.537885 1.238526 Vib (V=0) 1 0.157181D+01 0.196399 0.452225 Vib (V=0) 2 0.117375D+01 0.069576 0.160204 Vib (V=0) 3 0.115249D+01 0.061636 0.141921 Vib (V=0) 4 0.115005D+01 0.060715 0.139802 Vib (V=0) 5 0.109988D+01 0.041347 0.095205 Vib (V=0) 6 0.108487D+01 0.035378 0.081462 Vib (V=0) 7 0.106661D+01 0.028005 0.064483 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108209 11.762086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047413 0.000004811 -0.000011125 2 1 -0.000024640 0.000015793 0.000008713 3 1 0.000010303 -0.000001326 -0.000018073 4 6 -0.000006894 -0.000049583 -0.000008296 5 1 0.000010805 -0.000002426 0.000009543 6 6 -0.000060251 0.000013290 -0.000012444 7 1 -0.000013569 0.000008933 0.000010347 8 1 0.000000715 0.000008511 -0.000002458 9 6 0.000082354 0.000006581 -0.000010820 10 1 -0.000015080 0.000008286 0.000021832 11 1 0.000009275 0.000014359 -0.000019559 12 6 -0.000022394 -0.000044320 0.000033820 13 1 -0.000009967 0.000003511 0.000002254 14 6 0.000003350 0.000011690 -0.000027038 15 1 -0.000001565 -0.000006145 0.000004934 16 1 -0.000009856 0.000008032 0.000018369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082354 RMS 0.000022602 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 --- -0.28938 0.00359 0.01203 0.01545 0.01582 Eigenvalues --- 0.02347 0.02414 0.03179 0.03515 0.04118 Eigenvalues --- 0.04488 0.05139 0.05553 0.06030 0.06081 Eigenvalues --- 0.08185 0.09063 0.10241 0.10573 0.10630 Eigenvalues --- 0.11346 0.17519 0.17941 0.18296 0.19031 Eigenvalues --- 0.19107 0.24831 0.25957 0.31223 0.36054 Eigenvalues --- 0.45861 0.54199 0.68503 0.72702 0.90151 Eigenvalues --- 1.01486 1.01915 1.02355 1.11837 1.23954 Eigenvalues --- 1.24670 1.36228 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X9 X6 X1 X14 Y4 1 0.47675 -0.47670 0.47667 -0.47665 -0.13422 Y12 Z1 Z14 Z9 Z6 1 -0.13421 0.07263 -0.07262 0.07255 -0.07254 Angle between quadratic step and forces= 67.26 degrees. Linear search not attempted -- first point. TrRot= 0.000016 0.000000 -0.000020 0.000001 0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.84580 0.00005 0.00000 0.00007 0.00009 1.84589 Y1 -2.27993 0.00000 0.00000 -0.00004 -0.00004 -2.27997 Z1 0.48547 -0.00001 0.00000 -0.00034 -0.00036 0.48511 X2 2.45704 -0.00002 0.00000 -0.00045 -0.00043 2.45661 Y2 -4.01810 0.00002 0.00000 0.00005 0.00006 -4.01805 Z2 -0.37464 0.00001 0.00000 -0.00073 -0.00075 -0.37539 X3 1.55377 0.00001 0.00000 0.00040 0.00043 1.55420 Y3 -2.41518 0.00000 0.00000 -0.00047 -0.00047 -2.41565 Z3 2.48985 -0.00002 0.00000 -0.00036 -0.00039 2.48947 X4 2.66918 -0.00001 0.00000 -0.00001 0.00000 2.66918 Y4 -0.00109 -0.00005 0.00000 -0.00002 -0.00002 -0.00111 Z4 -0.52491 -0.00001 0.00000 -0.00001 -0.00004 -0.52495 X5 3.40900 0.00001 0.00000 0.00045 0.00046 3.40946 Y5 -0.00159 0.00000 0.00000 0.00028 0.00028 -0.00131 Z5 -2.41861 0.00001 0.00000 0.00018 0.00016 -2.41845 X6 1.84740 -0.00006 0.00000 -0.00050 -0.00048 1.84692 Y6 2.27867 0.00001 0.00000 0.00001 0.00001 2.27868 Z6 0.48496 -0.00001 0.00000 0.00005 0.00003 0.48499 X7 1.55674 -0.00001 0.00000 -0.00068 -0.00066 1.55608 Y7 2.41458 0.00001 0.00000 -0.00007 -0.00007 2.41451 Z7 2.48943 0.00001 0.00000 0.00007 0.00004 2.48948 X8 2.45973 0.00000 0.00000 -0.00011 -0.00010 2.45963 Y8 4.01610 0.00001 0.00000 0.00007 0.00007 4.01617 Z8 -0.37571 0.00000 0.00000 0.00034 0.00032 -0.37539 X9 -1.84565 0.00008 0.00000 0.00049 0.00051 -1.84514 Y9 2.27997 0.00001 0.00000 0.00010 0.00010 2.28007 Z9 -0.48495 -0.00001 0.00000 -0.00012 -0.00013 -0.48508 X10 -2.45648 -0.00002 0.00000 -0.00007 -0.00006 -2.45654 Y10 4.01811 0.00001 0.00000 -0.00009 -0.00009 4.01802 Z10 0.37524 0.00002 0.00000 0.00006 0.00005 0.37529 X11 -1.55467 0.00001 0.00000 0.00046 0.00047 -1.55420 Y11 2.41527 0.00001 0.00000 0.00040 0.00039 2.41567 Z11 -2.48940 -0.00002 0.00000 -0.00015 -0.00017 -2.48957 X12 -2.66917 -0.00002 0.00000 0.00003 0.00005 -2.66912 Y12 0.00090 -0.00004 0.00000 0.00001 0.00001 0.00091 Z12 0.52502 0.00003 0.00000 -0.00013 -0.00014 0.52488 X13 -3.40905 -0.00001 0.00000 -0.00036 -0.00034 -3.40940 Y13 0.00092 0.00000 0.00000 0.00036 0.00036 0.00128 Z13 2.41866 0.00000 0.00000 -0.00027 -0.00028 2.41837 X14 -1.84766 0.00000 0.00000 0.00009 0.00011 -1.84754 Y14 -2.27851 0.00001 0.00000 -0.00007 -0.00007 -2.27858 Z14 -0.48547 -0.00003 0.00000 0.00032 0.00030 -0.48517 X15 -1.55583 0.00000 0.00000 -0.00014 -0.00012 -1.55596 Y15 -2.41367 -0.00001 0.00000 -0.00082 -0.00082 -2.41449 Z15 -2.48986 0.00000 0.00000 0.00035 0.00033 -2.48953 X16 -2.45965 -0.00001 0.00000 0.00005 0.00007 -2.45958 Y16 -4.01649 0.00001 0.00000 0.00030 0.00030 -4.01619 Z16 0.37430 0.00002 0.00000 0.00106 0.00104 0.37534 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001040 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.094740D-07 Optimization completed. -- Stationary point found. 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CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 12:08:45 2012.