Entering Link 1 = C:\G09W\l1.exe PID= 1016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 23-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\CHAIR_ TS_Freq.chk ---------------------------------- # freq rhf/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=1,16=1,25=1,30=1,71=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; ------------- Chair TS Freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41247 -0.00164 0.27771 H 1.80411 -0.00215 1.27974 C 0.97846 1.20505 -0.25666 H 1.30322 2.12425 0.19871 H 0.82454 1.27712 -1.31736 C 0.97563 -1.20722 -0.25689 H 0.82132 -1.27867 -1.3176 H 1.29821 -2.1273 0.19823 C -1.41251 0.0016 -0.27767 H -1.80428 0.00201 -1.27965 C -0.97849 -1.20506 0.25686 H -1.30333 -2.12433 -0.19832 H -0.82424 -1.27697 1.31755 C -0.97558 1.20725 0.25666 H -0.82128 1.27891 1.31733 H -1.29817 2.12724 -0.19866 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 1.412473 -0.001637 0.277711 2 1 0 1.804106 -0.002149 1.279744 3 6 0 0.978464 1.205049 -0.256658 4 1 0 1.303222 2.124247 0.198708 5 1 0 0.824539 1.277119 -1.317360 6 6 0 0.975631 -1.207218 -0.256892 7 1 0 0.821322 -1.278665 -1.317596 8 1 0 1.298206 -2.127304 0.198233 9 6 0 -1.412510 0.001597 -0.277672 10 1 0 -1.804283 0.002011 -1.279652 11 6 0 -0.978493 -1.205058 0.256856 12 1 0 -1.303326 -2.124325 -0.198324 13 1 0 -0.824243 -1.276971 1.317549 14 6 0 -0.975581 1.207249 0.256660 15 1 0 -0.821275 1.278911 1.317334 16 1 0 -1.298173 2.127236 -0.198661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389246 2.121213 0.000000 4 H 2.130155 2.437434 1.075988 0.000000 5 H 2.127236 3.056309 1.074233 1.801451 0.000000 6 C 1.389265 2.121276 2.412269 3.378394 2.705430 7 H 2.127267 3.056392 2.705387 3.756490 2.555786 8 H 2.130219 2.437598 3.378422 4.251554 3.756525 9 C 2.879061 3.573818 2.676844 3.479624 2.777102 10 H 3.573921 4.423912 3.199609 4.043021 2.921990 11 C 2.676822 3.199398 3.146743 4.036567 3.448229 12 H 3.479652 4.042827 4.036669 5.000209 4.165318 13 H 2.776804 2.921441 3.447942 4.164877 4.023009 14 C 2.676686 3.199376 2.020345 2.457069 2.392248 15 H 2.776734 2.921498 2.392063 2.545467 3.106496 16 H 3.479459 4.042783 2.457004 2.631571 2.545603 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075989 1.801484 0.000000 9 C 2.676730 2.776782 3.479466 0.000000 10 H 3.199405 2.921536 4.042717 1.075849 0.000000 11 C 2.020530 2.392415 2.457098 1.389283 2.121274 12 H 2.457267 2.545985 2.631584 2.130202 2.437526 13 H 2.392337 3.106747 2.545727 2.127328 3.056424 14 C 3.146524 3.447740 4.036430 1.389250 2.121226 15 H 3.447883 4.022708 4.164959 2.127236 3.056324 16 H 4.036355 4.164665 4.999982 2.130178 2.437472 11 12 13 14 15 11 C 0.000000 12 H 1.075991 0.000000 13 H 1.074260 1.801499 0.000000 14 C 2.412309 3.378433 2.705501 0.000000 15 H 2.705445 3.756542 2.555884 1.074232 0.000000 16 H 3.378443 4.251564 3.756611 1.075992 1.801479 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 1.412473 -0.001634 0.277711 2 1 0 1.804106 -0.002145 1.279744 3 6 0 0.978461 1.205051 -0.256658 4 1 0 1.303217 2.124250 0.198708 5 1 0 0.824536 1.277121 -1.317360 6 6 0 0.975634 -1.207216 -0.256892 7 1 0 0.821325 -1.278663 -1.317596 8 1 0 1.298211 -2.127301 0.198233 9 6 0 -1.412510 0.001594 -0.277672 10 1 0 -1.804283 0.002007 -1.279652 11 6 0 -0.978490 -1.205060 0.256856 12 1 0 -1.303321 -2.124328 -0.198324 13 1 0 -0.824240 -1.276973 1.317549 14 6 0 -0.975584 1.207247 0.256660 15 1 0 -0.821278 1.278909 1.317334 16 1 0 -1.298178 2.127233 -0.198661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908343 4.0337375 2.4717241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7615431229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619322464 A.U. after 11 cycles Convg = 0.3174D-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=4652204. 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= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.57D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.08D-11 1.87D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.20D-12 4.74D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.51D-14 7.59D-08. Inverted reduced A of dimension 31 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=4652396. 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= 6.97D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-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 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12128 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48859 1.61262 1.62741 1.67684 Alpha virt. eigenvalues -- 1.77715 1.95842 2.00061 2.28239 2.30813 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303760 0.407688 0.438416 -0.044480 -0.049736 0.438494 2 H 0.407688 0.468736 -0.042383 -0.002379 0.002275 -0.042371 3 C 0.438416 -0.042383 5.373197 0.387647 0.397082 -0.112878 4 H -0.044480 -0.002379 0.387647 0.471760 -0.024078 0.003386 5 H -0.049736 0.002275 0.397082 -0.024078 0.474400 0.000553 6 C 0.438494 -0.042371 -0.112878 0.003386 0.000553 5.373123 7 H -0.049738 0.002274 0.000554 -0.000042 0.001856 0.397083 8 H -0.044472 -0.002377 0.003386 -0.000062 -0.000042 0.387641 9 C -0.052653 0.000010 -0.055800 0.001083 -0.006383 -0.055811 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055798 0.000216 -0.018447 0.000187 0.000460 0.093294 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010543 13 H -0.006388 0.000398 0.000461 -0.000011 -0.000005 -0.020999 14 C -0.055831 0.000217 0.093339 -0.010556 -0.021004 -0.018457 15 H -0.006390 0.000398 -0.021016 -0.000564 0.000959 0.000461 16 H 0.001084 -0.000016 -0.010557 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049738 -0.044472 -0.052653 0.000010 -0.055798 0.001083 2 H 0.002274 -0.002377 0.000010 0.000004 0.000216 -0.000016 3 C 0.000554 0.003386 -0.055800 0.000217 -0.018447 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006383 0.000398 0.000460 -0.000011 6 C 0.397083 0.387641 -0.055811 0.000216 0.093294 -0.010543 7 H 0.474400 -0.024076 -0.006388 0.000398 -0.020992 -0.000562 8 H -0.024076 0.471744 0.001083 -0.000016 -0.010552 -0.000292 9 C -0.006388 0.001083 5.303732 0.407688 0.438484 -0.044477 10 H 0.000398 -0.000016 0.407688 0.468732 -0.042372 -0.002377 11 C -0.020992 -0.010552 0.438484 -0.042372 5.373102 0.387642 12 H -0.000562 -0.000292 -0.044477 -0.002377 0.387642 0.471746 13 H 0.000959 -0.000563 -0.049730 0.002274 0.397080 -0.024077 14 C 0.000461 0.000187 0.438421 -0.042380 -0.112862 0.003386 15 H -0.000005 -0.000011 -0.049738 0.002275 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044476 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006388 -0.055831 -0.006390 0.001084 2 H 0.000398 0.000217 0.000398 -0.000016 3 C 0.000461 0.093339 -0.021016 -0.010557 4 H -0.000011 -0.010556 -0.000564 -0.000292 5 H -0.000005 -0.021004 0.000959 -0.000564 6 C -0.020999 -0.018457 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049730 0.438421 -0.049738 -0.044476 10 H 0.002274 -0.042380 0.002275 -0.002378 11 C 0.397080 -0.112862 0.000554 0.003386 12 H -0.024077 0.003386 -0.000042 -0.000062 13 H 0.474398 0.000555 0.001856 -0.000042 14 C 0.000555 5.373205 0.397087 0.387647 15 H 0.001856 0.397087 0.474406 -0.024074 16 H -0.000042 0.387647 -0.024074 0.471749 Mulliken atomic charges: 1 1 C -0.225049 2 H 0.207326 3 C -0.433404 4 H 0.218415 5 H 0.223838 6 C -0.433380 7 H 0.223828 8 H 0.218422 9 C -0.225045 10 H 0.207330 11 C -0.433381 12 H 0.218417 13 H 0.223834 14 C -0.433414 15 H 0.223843 16 H 0.218418 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008849 6 C 0.008871 9 C -0.017715 11 C 0.008870 14 C 0.008848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212482 2 H 0.027458 3 C 0.084249 4 H 0.018007 5 H -0.009726 6 C 0.084169 7 H -0.009723 8 H 0.018046 9 C -0.212459 10 H 0.027456 11 C 0.084240 12 H 0.018033 13 H -0.009725 14 C 0.084148 15 H -0.009721 16 H 0.018029 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185024 2 H 0.000000 3 C 0.092530 4 H 0.000000 5 H 0.000000 6 C 0.092492 7 H 0.000000 8 H 0.000000 9 C -0.185003 10 H 0.000000 11 C 0.092549 12 H 0.000000 13 H 0.000000 14 C 0.092456 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6417 ZZ= -36.8764 XY= 0.0109 XZ= 2.0250 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= 0.0109 XZ= 2.0250 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0016 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0006 XXZ= -0.0016 XZZ= 0.0009 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6443 YYYY= -308.2012 ZZZZ= -86.4991 XXXY= 0.0743 XXXZ= 13.2335 YYYX= 0.0234 YYYZ= -0.0150 ZZZX= 2.6545 ZZZY= -0.0040 XXYY= -111.4790 XXZZ= -73.4631 YYZZ= -68.8255 XXYZ= -0.0061 YYXZ= 4.0250 ZZXY= 0.0032 N-N= 2.317615431229D+02 E-N=-1.001863956630D+03 KE= 2.312268591645D+02 Exact polarizability: 64.160 0.011 70.938 5.802 -0.008 49.765 Approx polarizability: 63.868 0.009 69.189 7.399 -0.009 45.878 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 --- -817.9061 -3.1571 -1.4472 0.0007 0.0009 0.0010 Low frequencies --- 1.4776 209.5361 396.0094 ****** 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 -- -817.9061 209.5361 396.0094 Red. masses -- 9.8867 2.2190 6.7650 Frc consts -- 3.8968 0.0574 0.6251 IR Inten -- 5.8617 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9122 Depolar (P) -- 0.3422 0.3563 0.3840 Depolar (U) -- 0.5100 0.5254 0.5549 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 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 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 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 0.24 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 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 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 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 -0.24 0.01 0.02 4 5 6 A A A Frequencies -- 419.2044 422.0376 497.0995 Red. masses -- 4.3761 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3564 0.0000 Raman Activ -- 17.2175 0.0001 3.8789 Depolar (P) -- 0.7500 0.7438 0.5424 Depolar (U) -- 0.8571 0.8531 0.7033 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 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 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 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.25 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 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 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 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -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 -- 528.0831 574.7935 876.1902 Red. masses -- 1.5775 2.6372 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2914 0.0000 171.8048 Raman Activ -- 0.0000 36.2155 0.0018 Depolar (P) -- 0.7254 0.7495 0.7234 Depolar (U) -- 0.8408 0.8568 0.8395 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 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 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 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 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 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 -0.37 0.03 0.12 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 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 -- 876.6713 905.2450 909.6483 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0321 30.2097 0.0002 Raman Activ -- 9.7489 0.0000 0.7410 Depolar (P) -- 0.7221 0.4509 0.7500 Depolar (U) -- 0.8386 0.6216 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 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 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 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 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 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.30 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 13 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 16 1 -0.30 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1583 1087.1665 1097.1265 Red. masses -- 1.2973 1.9466 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4766 0.0000 38.4039 Raman Activ -- 0.0000 36.4240 0.0000 Depolar (P) -- 0.1491 0.1282 0.3516 Depolar (U) -- 0.2596 0.2273 0.5202 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 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 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 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 -0.02 -0.09 0.01 0.25 -0.08 -0.05 8 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 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 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 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 0.24 -0.08 -0.05 16 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4287 1135.3589 1137.3278 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2904 2.7754 Raman Activ -- 3.5601 0.0000 0.0000 Depolar (P) -- 0.7500 0.7488 0.5185 Depolar (U) -- 0.8571 0.8563 0.6829 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 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 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 -0.26 -0.09 -0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 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 0.27 -0.10 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 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 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9408 1222.0014 1247.3689 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9821 12.6074 7.7121 Depolar (P) -- 0.6647 0.0863 0.7500 Depolar (U) -- 0.7986 0.1589 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 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 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 -0.07 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 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 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 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 0.07 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.16 0.00 -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 -- 1267.1629 1367.8458 1391.5674 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2698 1.6089 2.1360 IR Inten -- 6.2022 2.9388 0.0000 Raman Activ -- 0.0000 0.0000 23.8906 Depolar (P) -- 0.6898 0.1535 0.2107 Depolar (U) -- 0.8164 0.2662 0.3481 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 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 0.19 -0.19 0.02 -0.19 0.39 -0.03 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 -0.20 -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 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 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 -- 1411.8724 1414.4304 1575.2107 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6038 2.3126 2.0477 IR Inten -- 0.0002 1.1721 4.9094 Raman Activ -- 26.1079 0.0051 0.0000 Depolar (P) -- 0.7500 0.7494 0.6132 Depolar (U) -- 0.8571 0.8568 0.7602 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 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 7 1 0.08 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 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 12 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.07 -0.19 -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 -- 1605.9526 1677.7215 1679.4617 Red. masses -- 1.2441 1.4323 1.2231 Frc consts -- 1.8905 2.3752 2.0327 IR Inten -- 0.0000 0.1985 11.5307 Raman Activ -- 18.3149 0.0001 0.0001 Depolar (P) -- 0.7500 0.7302 0.7471 Depolar (U) -- 0.8571 0.8441 0.8552 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 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -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 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 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -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 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 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7043 1732.0053 3299.2079 Red. masses -- 1.2186 2.5167 1.0604 Frc consts -- 2.0280 4.4482 6.8006 IR Inten -- 0.0001 0.0000 18.9590 Raman Activ -- 18.7507 3.3282 0.1861 Depolar (P) -- 0.7470 0.7500 0.7387 Depolar (U) -- 0.8552 0.8571 0.8497 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 1 0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 0.26 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 0.33 0.03 -0.02 0.22 -0.10 -0.30 -0.15 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.23 6 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.27 8 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.34 -0.18 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 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 -0.12 -0.34 -0.18 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.05 -0.01 0.28 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.24 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.10 0.30 -0.16 34 35 36 A A A Frequencies -- 3299.6888 3304.0103 3306.0496 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8394 6.8074 IR Inten -- 0.0710 0.0086 42.1274 Raman Activ -- 48.4706 149.1170 0.0282 Depolar (P) -- 0.7500 0.2682 0.4531 Depolar (U) -- 0.8571 0.4230 0.6236 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 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.12 -0.34 -0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.06 -0.01 0.33 0.04 -0.01 0.22 -0.06 0.02 -0.34 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 -0.05 -0.01 -0.30 0.04 0.01 0.24 0.05 0.01 0.33 8 1 0.10 -0.30 0.16 -0.10 0.30 -0.16 -0.11 0.31 -0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.10 0.30 0.16 0.10 0.30 0.15 0.11 0.30 0.16 13 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 14 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.06 0.01 0.34 -0.04 -0.01 -0.22 0.06 0.02 0.34 16 1 -0.12 0.34 -0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8996 3319.4772 3372.4886 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4693 IR Inten -- 26.5581 0.0011 6.2542 Raman Activ -- 0.0080 319.9238 0.0115 Depolar (P) -- 0.1743 0.1416 0.5546 Depolar (U) -- 0.2968 0.2481 0.7135 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 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 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 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 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 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 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1226 3378.4748 3382.9977 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0013 0.0063 43.2882 Raman Activ -- 124.8107 93.2682 0.0161 Depolar (P) -- 0.6433 0.7497 0.7393 Depolar (U) -- 0.7829 0.8570 0.8501 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 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.10 0.30 0.14 -0.09 -0.26 -0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.36 -0.05 0.02 -0.35 -0.06 0.03 -0.37 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.05 0.03 0.33 0.06 0.03 0.39 -0.06 -0.03 -0.36 8 1 0.09 -0.27 0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 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 0.27 0.13 -0.09 -0.26 -0.13 13 1 -0.06 0.03 -0.36 0.05 -0.03 0.36 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 16 1 -0.09 0.27 -0.13 -0.10 0.29 -0.14 -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 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 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 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 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 -- 393.11835 447.41167 730.15479 X 0.99990 0.00074 0.01382 Y -0.00074 1.00000 -0.00002 Z -0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19359 0.11862 Rotational constants (GHZ): 4.59083 4.03374 2.47172 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.6 (Joules/Mol) 95.77237 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.77 603.14 607.22 715.21 (Kelvin) 759.79 827.00 1260.64 1261.33 1302.44 1308.78 1466.34 1564.19 1578.52 1593.34 1633.53 1636.36 1676.09 1758.19 1794.68 1823.16 1968.02 2002.15 2031.37 2035.05 2266.37 2310.60 2413.86 2416.37 2418.16 2491.97 4746.82 4747.51 4753.73 4756.66 4772.27 4775.98 4852.25 4860.36 4860.87 4867.37 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 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 0.813214D-57 -57.089795 -131.454111 Total V=0 0.129347D+14 13.111757 30.190935 Vib (Bot) 0.216889D-69 -69.663762 -160.406739 Vib (Bot) 1 0.948062D+00 -0.023163 -0.053336 Vib (Bot) 2 0.451392D+00 -0.345446 -0.795419 Vib (Bot) 3 0.419118D+00 -0.377664 -0.869603 Vib (Bot) 4 0.415403D+00 -0.381531 -0.878507 Vib (Bot) 5 0.331474D+00 -0.479550 -1.104205 Vib (Bot) 6 0.303389D+00 -0.518001 -1.192741 Vib (Bot) 7 0.266489D+00 -0.574321 -1.322423 Vib (V=0) 0.344977D+01 0.537790 1.238307 Vib (V=0) 1 0.157183D+01 0.196406 0.452241 Vib (V=0) 2 0.117361D+01 0.069525 0.160087 Vib (V=0) 3 0.115243D+01 0.061613 0.141869 Vib (V=0) 4 0.115005D+01 0.060715 0.139802 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108485D+01 0.035368 0.081438 Vib (V=0) 7 0.106658D+01 0.027995 0.064460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108169 11.761994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007516 -0.000038658 0.000013028 2 1 0.000006754 -0.000007216 0.000000450 3 6 -0.000011171 0.000023209 -0.000020552 4 1 -0.000000348 0.000001822 0.000004628 5 1 -0.000006129 0.000001825 -0.000008340 6 6 0.000012698 -0.000003250 0.000001899 7 1 -0.000005219 -0.000002605 0.000006596 8 1 0.000007046 0.000002804 0.000003893 9 6 0.000012038 -0.000039549 -0.000008794 10 1 -0.000005145 -0.000005012 0.000000624 11 6 -0.000008593 0.000027188 -0.000001781 12 1 0.000003289 0.000001166 -0.000003812 13 1 -0.000001907 0.000001613 -0.000015480 14 6 0.000018990 0.000032949 0.000018206 15 1 -0.000008386 0.000006166 0.000008527 16 1 -0.000006401 -0.000002451 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039549 RMS 0.000013149 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 --- -0.28937 0.00359 0.01204 0.01545 0.01582 Eigenvalues --- 0.02347 0.02414 0.03181 0.03516 0.04119 Eigenvalues --- 0.04489 0.05141 0.05556 0.06031 0.06081 Eigenvalues --- 0.08185 0.09063 0.10241 0.10574 0.10631 Eigenvalues --- 0.11348 0.17520 0.17941 0.18299 0.19030 Eigenvalues --- 0.19107 0.24830 0.25956 0.31223 0.36057 Eigenvalues --- 0.45859 0.54200 0.68504 0.72704 0.90147 Eigenvalues --- 1.01483 1.01909 1.02347 1.11830 1.23948 Eigenvalues --- 1.24665 1.36218 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X14 X6 X3 X11 Y9 1 0.47678 0.47676 -0.47662 -0.47660 -0.13421 Y1 Z11 Z6 Z14 Z3 1 -0.13420 0.07264 -0.07261 -0.07258 0.07255 Angle between quadratic step and forces= 72.39 degrees. Linear search not attempted -- first point. TrRot= 0.000005 0.000006 -0.000001 -0.000002 -0.000001 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.66919 -0.00001 0.00000 0.00000 0.00000 2.66919 Y1 -0.00309 -0.00004 0.00000 -0.00006 -0.00006 -0.00315 Z1 0.52480 0.00001 0.00000 -0.00006 -0.00005 0.52474 X2 3.40927 0.00001 0.00000 0.00032 0.00032 3.40959 Y2 -0.00406 -0.00001 0.00000 0.00004 0.00004 -0.00402 Z2 2.41837 0.00000 0.00000 -0.00018 -0.00017 2.41819 X3 1.84903 -0.00001 0.00000 -0.00016 -0.00014 1.84889 Y3 2.27721 0.00002 0.00000 -0.00001 -0.00001 2.27721 Z3 -0.48501 -0.00002 0.00000 -0.00013 -0.00013 -0.48515 X4 2.46273 0.00000 0.00000 0.00006 0.00008 2.46282 Y4 4.01425 0.00000 0.00000 -0.00001 -0.00001 4.01423 Z4 0.37550 0.00000 0.00000 -0.00024 -0.00024 0.37526 X5 1.55815 -0.00001 0.00000 -0.00037 -0.00036 1.55779 Y5 2.41341 0.00000 0.00000 -0.00009 -0.00009 2.41332 Z5 -2.48945 -0.00001 0.00000 -0.00012 -0.00012 -2.48957 X6 1.84368 0.00001 0.00000 0.00014 0.00014 1.84381 Y6 -2.28131 0.00000 0.00000 -0.00013 -0.00013 -2.28145 Z6 -0.48546 0.00000 0.00000 0.00019 0.00019 -0.48527 X7 1.55207 -0.00001 0.00000 0.00005 0.00005 1.55212 Y7 -2.41633 0.00000 0.00000 -0.00051 -0.00051 -2.41684 Z7 -2.48990 0.00001 0.00000 0.00025 0.00025 -2.48965 X8 2.45325 0.00001 0.00000 0.00018 0.00017 2.45343 Y8 -4.02002 0.00000 0.00000 0.00005 0.00004 -4.01998 Z8 0.37461 0.00000 0.00000 0.00052 0.00052 0.37513 X9 -2.66926 0.00001 0.00000 0.00008 0.00009 -2.66917 Y9 0.00302 -0.00004 0.00000 0.00007 0.00009 0.00311 Z9 -0.52472 -0.00001 0.00000 -0.00002 -0.00002 -0.52475 X10 -3.40960 -0.00001 0.00000 0.00002 0.00003 -3.40957 Y10 0.00380 -0.00001 0.00000 0.00022 0.00024 0.00404 Z10 -2.41819 0.00000 0.00000 0.00000 0.00000 -2.41820 X11 -1.84908 -0.00001 0.00000 -0.00004 -0.00004 -1.84912 Y11 -2.27723 0.00003 0.00000 0.00007 0.00008 -2.27715 Z11 0.48539 0.00000 0.00000 -0.00021 -0.00021 0.48518 X12 -2.46293 0.00000 0.00000 0.00014 0.00013 -2.46280 Y12 -4.01439 0.00000 0.00000 0.00016 0.00017 -4.01422 Z12 -0.37478 0.00000 0.00000 -0.00050 -0.00050 -0.37528 X13 -1.55759 0.00000 0.00000 -0.00015 -0.00016 -1.55775 Y13 -2.41313 0.00000 0.00000 -0.00017 -0.00016 -2.41329 Z13 2.48981 -0.00002 0.00000 -0.00025 -0.00025 2.48956 X14 -1.84358 0.00002 0.00000 0.00003 0.00004 -1.84354 Y14 2.28137 0.00003 0.00000 0.00012 0.00014 2.28151 Z14 0.48502 0.00002 0.00000 0.00021 0.00021 0.48522 X15 -1.55198 -0.00001 0.00000 -0.00015 -0.00014 -1.55213 Y15 2.41679 0.00001 0.00000 0.00006 0.00007 2.41687 Z15 2.48940 0.00001 0.00000 0.00026 0.00026 2.48966 X16 -2.45319 -0.00001 0.00000 -0.00023 -0.00021 -2.45340 Y16 4.01989 0.00000 0.00000 0.00008 0.00010 4.01999 Z16 -0.37541 0.00000 0.00000 0.00030 0.00029 -0.37512 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-2.437201D-08 Optimization completed. -- Stationary point found. 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0.00000091|||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 11:27:12 2011.