Entering Link 1 = C:\G09W\l1.exe PID= 4916. 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 27-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Allyl\MS_chair_ts_guess_FREQ_ONLY.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; --------------------------- MS_chair_ts_guess_FREQ_ONLY --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97753 -1.20587 0.25669 C -1.41244 0.00044 -0.27775 C -0.97658 1.20645 0.25688 H -1.30141 -2.12532 -0.1988 H -1.804 0.0007 -1.27982 H -1.3003 2.12616 -0.19819 H -0.82265 1.27794 1.31761 H -0.82337 -1.27788 1.31741 C 0.97736 1.20593 -0.25684 C 1.41248 -0.00037 0.27759 C 0.97679 -1.20653 -0.25664 H 1.30142 2.12542 0.19842 H 1.80437 -0.00034 1.27958 H 1.29997 -2.12615 0.199 H 0.82227 -1.27874 -1.3173 H 0.8232 1.27787 -1.31753 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 -0.977527 -1.205870 0.256690 2 6 0 -1.412441 0.000439 -0.277747 3 6 0 -0.976582 1.206454 0.256878 4 1 0 -1.301414 -2.125318 -0.198799 5 1 0 -1.804001 0.000702 -1.279821 6 1 0 -1.300304 2.126165 -0.198189 7 1 0 -0.822651 1.277940 1.317612 8 1 0 -0.823369 -1.277879 1.317413 9 6 0 0.977357 1.205927 -0.256837 10 6 0 1.412484 -0.000365 0.277590 11 6 0 0.976792 -1.206530 -0.256636 12 1 0 1.301423 2.125421 0.198415 13 1 0 1.804373 -0.000342 1.279578 14 1 0 1.299971 -2.126152 0.198996 15 1 0 0.822270 -1.278742 -1.317303 16 1 0 0.823196 1.277872 -1.317527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412324 1.389341 0.000000 4 H 1.075991 2.130118 3.378441 0.000000 5 H 2.121259 1.075859 2.121298 2.437450 0.000000 6 H 3.378396 2.130168 1.075988 4.251483 2.437464 7 H 2.705338 2.127212 1.074226 3.756445 3.056312 8 H 1.074283 2.127355 2.705572 1.801549 3.056474 9 C 3.146752 2.676709 2.020342 4.036503 3.199221 10 C 2.676907 2.878993 2.676654 3.479600 3.573696 11 C 2.020610 2.676874 3.146722 2.457181 3.199551 12 H 4.036646 3.479560 2.457077 5.000132 4.042681 13 H 3.199776 3.573955 3.199372 4.043147 4.423900 14 H 2.457081 3.479490 4.036373 2.631624 4.042901 15 H 2.392077 2.776853 3.448204 2.545148 2.921589 16 H 3.448150 2.776878 2.392290 4.165000 2.921429 6 7 8 9 10 6 H 0.000000 7 H 1.801469 0.000000 8 H 3.756598 2.555819 0.000000 9 C 2.457238 2.392510 3.448212 0.000000 10 C 3.479614 2.776966 2.777105 1.389276 0.000000 11 C 4.036761 3.448020 2.392342 2.412457 1.389266 12 H 2.631782 2.546079 4.165255 1.075984 2.130157 13 H 4.042876 2.921764 2.922081 2.121229 1.075898 14 H 5.000139 4.164693 2.545387 3.378552 2.130213 15 H 4.165469 4.023079 3.106422 2.705960 2.127507 16 H 2.545932 3.106891 4.023176 1.074246 2.127334 11 12 13 14 15 11 C 0.000000 12 H 3.378514 0.000000 13 H 2.121257 2.437363 0.000000 14 H 1.075988 4.251573 2.437447 0.000000 15 H 1.074293 3.757035 3.056571 1.801517 0.000000 16 H 2.705797 1.801422 3.056386 3.756932 2.556614 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 -0.977527 1.205870 -0.256690 2 6 0 -1.412441 -0.000440 0.277747 3 6 0 -0.976581 -1.206454 -0.256878 4 1 0 -1.301414 2.125318 0.198799 5 1 0 -1.804001 -0.000703 1.279821 6 1 0 -1.300303 -2.126165 0.198189 7 1 0 -0.822650 -1.277940 -1.317612 8 1 0 -0.823369 1.277879 -1.317413 9 6 0 0.977358 -1.205927 0.256837 10 6 0 1.412484 0.000365 -0.277590 11 6 0 0.976792 1.206530 0.256636 12 1 0 1.301424 -2.125421 -0.198415 13 1 0 1.804373 0.000342 -1.279578 14 1 0 1.299971 2.126152 -0.198996 15 1 0 0.822270 1.278742 1.317303 16 1 0 0.823197 -1.277872 1.317527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905269 4.0337254 2.4716248 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 231.7576572899 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) = -231.619322442 A.U. after 11 cycles Convg = 0.4449D-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= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-05 3.25D-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= 4.77D-08 6.71D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.39D-10 9.10D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.36D-10 2.87D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.46D-12 5.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-14 7.85D-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=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= 6.97D-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= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.58D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65469 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20676 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88000 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38371 1.40628 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61265 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95838 2.00062 2.28242 2.30806 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373174 0.438558 -0.112864 0.387644 -0.042377 0.003386 2 C 0.438558 5.303759 0.438340 -0.044491 0.407687 -0.044478 3 C -0.112864 0.438340 5.373141 0.003386 -0.042379 0.387641 4 H 0.387644 -0.044491 0.003386 0.471762 -0.002378 -0.000062 5 H -0.042377 0.407687 -0.042379 -0.002378 0.468743 -0.002378 6 H 0.003386 -0.044478 0.387641 -0.000062 -0.002378 0.471764 7 H 0.000553 -0.049745 0.397072 -0.000042 0.002275 -0.024075 8 H 0.397086 -0.049719 0.000552 -0.024075 0.002274 -0.000042 9 C -0.018447 -0.055821 0.093486 0.000187 0.000217 -0.010557 10 C -0.055783 -0.052670 -0.055830 0.001083 0.000010 0.001083 11 C 0.093151 -0.055793 -0.018451 -0.010543 0.000217 0.000187 12 H 0.000187 0.001084 -0.010556 0.000000 -0.000016 -0.000292 13 H 0.000217 0.000010 0.000217 -0.000016 0.000004 -0.000016 14 H -0.010542 0.001084 0.000187 -0.000292 -0.000016 0.000000 15 H -0.021009 -0.006391 0.000460 -0.000564 0.000398 -0.000011 16 H 0.000460 -0.006386 -0.021006 -0.000011 0.000398 -0.000562 7 8 9 10 11 12 1 C 0.000553 0.397086 -0.018447 -0.055783 0.093151 0.000187 2 C -0.049745 -0.049719 -0.055821 -0.052670 -0.055793 0.001084 3 C 0.397072 0.000552 0.093486 -0.055830 -0.018451 -0.010556 4 H -0.000042 -0.024075 0.000187 0.001083 -0.010543 0.000000 5 H 0.002275 0.002274 0.000217 0.000010 0.000217 -0.000016 6 H -0.024075 -0.000042 -0.010557 0.001083 0.000187 -0.000292 7 H 0.474420 0.001856 -0.020992 -0.006381 0.000461 -0.000562 8 H 0.001856 0.474374 0.000461 -0.006385 -0.020993 -0.000011 9 C -0.020992 0.000461 5.373065 0.438338 -0.112811 0.387641 10 C -0.006381 -0.006385 0.438338 5.303694 0.438583 -0.044480 11 C 0.000461 -0.020993 -0.112811 0.438583 5.373098 0.003385 12 H -0.000562 -0.000011 0.387641 -0.044480 0.003385 0.471758 13 H 0.000398 0.000397 -0.042387 0.407689 -0.042378 -0.002379 14 H -0.000011 -0.000564 0.003384 -0.044481 0.387637 -0.000062 15 H -0.000005 0.000959 0.000558 -0.049702 0.397081 -0.000042 16 H 0.000959 -0.000005 0.397074 -0.049724 0.000556 -0.024080 13 14 15 16 1 C 0.000217 -0.010542 -0.021009 0.000460 2 C 0.000010 0.001084 -0.006391 -0.006386 3 C 0.000217 0.000187 0.000460 -0.021006 4 H -0.000016 -0.000292 -0.000564 -0.000011 5 H 0.000004 -0.000016 0.000398 0.000398 6 H -0.000016 0.000000 -0.000011 -0.000562 7 H 0.000398 -0.000011 -0.000005 0.000959 8 H 0.000397 -0.000564 0.000959 -0.000005 9 C -0.042387 0.003384 0.000558 0.397074 10 C 0.407689 -0.044481 -0.049702 -0.049724 11 C -0.042378 0.387637 0.397081 0.000556 12 H -0.002379 -0.000062 -0.000042 -0.024080 13 H 0.468748 -0.002377 0.002273 0.002274 14 H -0.002377 0.471749 -0.024079 -0.000042 15 H 0.002273 -0.024079 0.474374 0.001853 16 H 0.002274 -0.000042 0.001853 0.474411 Mulliken atomic charges: 1 1 C -0.433395 2 C -0.225030 3 C -0.433398 4 H 0.218413 5 H 0.207320 6 H 0.218410 7 H 0.223819 8 H 0.223836 9 C -0.433395 10 C -0.225046 11 C -0.433388 12 H 0.218425 13 H 0.207327 14 H 0.218425 15 H 0.223846 16 H 0.223830 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008854 2 C -0.017710 3 C 0.008832 9 C 0.008860 10 C -0.017719 11 C 0.008884 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084196 2 C -0.212496 3 C 0.084242 4 H 0.018042 5 H 0.027453 6 H 0.017992 7 H -0.009754 8 H -0.009702 9 C 0.084253 10 C -0.212438 11 C 0.084160 12 H 0.018003 13 H 0.027426 14 H 0.018056 15 H -0.009693 16 H -0.009743 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092536 2 C -0.185042 3 C 0.092481 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092513 10 C -0.185011 11 C 0.092523 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): = 569.8938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6415 ZZ= -36.8763 XY= -0.0027 XZ= -2.0251 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3231 ZZ= 2.0883 XY= -0.0027 XZ= -2.0251 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0028 ZZZ= 0.0001 XYY= -0.0010 XXY= -0.0059 XXZ= -0.0026 XZZ= -0.0016 YZZ= 0.0016 YYZ= 0.0006 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6504 YYYY= -308.2289 ZZZZ= -86.4991 XXXY= -0.0187 XXXZ= -13.2340 YYYX= -0.0050 YYYZ= -0.0040 ZZZX= -2.6541 ZZZY= -0.0011 XXYY= -111.4833 XXZZ= -73.4638 YYZZ= -68.8260 XXYZ= -0.0017 YYXZ= -4.0253 ZZXY= -0.0011 N-N= 2.317576572899D+02 E-N=-1.001855850045D+03 KE= 2.312263992083D+02 Exact polarizability: 64.160 -0.002 70.942 -5.802 -0.001 49.767 Approx polarizability: 63.867 -0.002 69.193 -7.398 -0.002 45.879 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 --- -817.9113 0.0007 0.0008 0.0009 2.0455 3.7619 Low frequencies --- 5.0460 209.6166 395.9913 ****** 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 -- -817.9113 209.6166 395.9913 Red. masses -- 9.8869 2.2191 6.7658 Frc consts -- 3.8969 0.0574 0.6251 IR Inten -- 5.8583 1.5758 0.0000 Raman Activ -- 0.0003 0.0000 16.9216 Depolar (P) -- 0.2845 0.6200 0.3839 Depolar (U) -- 0.4430 0.7654 0.5548 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 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 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 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 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 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 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 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 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 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2010 422.0772 497.0954 Red. masses -- 4.3765 1.9983 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3637 0.0000 Raman Activ -- 17.2202 0.0003 3.8798 Depolar (P) -- 0.7500 0.7178 0.5424 Depolar (U) -- 0.8571 0.8357 0.7033 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 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 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 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 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 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 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 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 15 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1161 574.8276 876.2141 Red. masses -- 1.5777 2.6376 1.6015 Frc consts -- 0.2593 0.5135 0.7244 IR Inten -- 1.2941 0.0000 170.9195 Raman Activ -- 0.0000 36.2102 0.0477 Depolar (P) -- 0.7199 0.7495 0.7198 Depolar (U) -- 0.8372 0.8568 0.8371 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 0.03 0.01 2 6 -0.10 0.00 0.05 0.22 0.00 -0.02 0.16 0.00 0.02 3 6 0.05 0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 4 1 0.00 0.03 -0.24 -0.06 -0.01 0.02 -0.38 -0.03 -0.13 5 1 -0.36 0.00 -0.06 0.58 0.00 0.13 -0.36 0.00 -0.19 6 1 0.00 -0.03 -0.24 -0.06 0.01 0.02 -0.38 0.03 -0.13 7 1 0.19 0.27 0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 8 1 0.19 -0.27 0.01 -0.11 0.11 -0.09 0.15 -0.04 0.03 9 6 0.05 -0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 10 6 -0.10 0.00 0.05 -0.22 0.00 0.02 0.14 0.00 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 -0.34 -0.03 -0.10 13 1 -0.36 0.00 -0.06 -0.58 0.00 -0.13 -0.30 0.00 -0.16 14 1 0.00 -0.03 -0.24 0.06 -0.01 -0.02 -0.34 0.03 -0.10 15 1 0.19 0.27 0.01 0.11 0.11 0.09 0.13 0.03 0.03 16 1 0.19 -0.27 0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 10 11 12 A A A Frequencies -- 876.7020 905.2337 909.6828 Red. masses -- 1.3920 1.1816 1.1447 Frc consts -- 0.6304 0.5705 0.5581 IR Inten -- 0.8475 30.2073 0.0000 Raman Activ -- 9.7101 0.0000 0.7405 Depolar (P) -- 0.7223 0.5651 0.7500 Depolar (U) -- 0.8388 0.7221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 4 1 0.28 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.26 5 1 0.39 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 6 1 0.28 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 7 1 -0.13 -0.05 -0.03 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 -0.13 0.05 -0.03 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 9 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.33 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 13 1 -0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 14 1 -0.33 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 15 1 0.15 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 16 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1845 1087.1649 1097.1736 Red. masses -- 1.2973 1.9471 1.2736 Frc consts -- 0.7939 1.3559 0.9033 IR Inten -- 3.4802 0.0004 38.4014 Raman Activ -- 0.0001 36.4135 0.0004 Depolar (P) -- 0.1483 0.1280 0.1555 Depolar (U) -- 0.2582 0.2270 0.2691 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 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 3 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 5 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 6 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 7 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 8 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 9 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 10 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 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 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 14 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 15 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 0.24 0.08 0.05 16 1 0.24 -0.29 0.10 0.03 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4484 1135.3395 1137.3292 Red. masses -- 1.0524 1.7022 1.0261 Frc consts -- 0.7605 1.2928 0.7820 IR Inten -- 0.0003 4.3196 2.7742 Raman Activ -- 3.5598 0.0000 0.0000 Depolar (P) -- 0.7500 0.6288 0.6440 Depolar (U) -- 0.8571 0.7721 0.7834 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 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 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 0.26 -0.09 0.24 0.12 -0.06 5 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 6 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 -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 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 9 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 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 0.26 -0.09 0.24 0.12 -0.06 13 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 14 1 -0.26 0.16 0.10 0.32 -0.27 -0.09 -0.24 0.12 0.05 15 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9274 1222.0193 1247.3718 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0001 0.0000 0.0001 Raman Activ -- 20.9827 12.5991 7.7114 Depolar (P) -- 0.6646 0.0864 0.7500 Depolar (U) -- 0.7985 0.1590 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 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 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 0.06 0.09 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 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 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 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 -0.06 -0.09 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 15 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1666 1367.8547 1391.5208 Red. masses -- 1.3422 1.4596 1.8719 Frc consts -- 1.2698 1.6091 2.1356 IR Inten -- 6.2047 2.9421 0.0000 Raman Activ -- 0.0000 0.0000 23.8790 Depolar (P) -- 0.5250 0.7400 0.2108 Depolar (U) -- 0.6885 0.8506 0.3482 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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 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 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 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 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 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 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8944 1414.3773 1575.2413 Red. masses -- 1.3656 1.9620 1.4005 Frc consts -- 1.6039 2.3124 2.0476 IR Inten -- 0.0000 1.1713 4.9077 Raman Activ -- 26.1200 0.0001 0.0000 Depolar (P) -- 0.7500 0.4185 0.5521 Depolar (U) -- 0.8571 0.5900 0.7115 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 6 0.00 0.07 0.00 0.07 0.00 -0.15 0.00 0.12 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 0.00 0.62 0.00 0.03 0.00 -0.17 0.00 -0.50 0.00 6 1 -0.04 -0.03 -0.06 0.21 -0.09 -0.01 0.12 -0.19 -0.21 7 1 0.07 -0.20 -0.04 -0.12 0.38 0.05 0.00 -0.14 0.03 8 1 -0.07 -0.20 0.04 -0.12 -0.38 0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 -0.04 -0.03 0.08 0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 -0.15 0.00 0.12 0.00 11 6 -0.03 0.05 0.05 -0.04 0.03 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 0.00 -0.62 0.00 0.03 0.00 -0.17 0.00 -0.50 0.00 14 1 0.04 0.03 0.06 0.21 -0.09 -0.01 0.12 -0.19 -0.21 15 1 -0.07 0.20 0.04 -0.12 0.38 0.05 0.00 -0.14 0.03 16 1 0.07 0.20 -0.04 -0.12 -0.38 0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9692 1677.7188 1679.4545 Red. masses -- 1.2441 1.4320 1.2231 Frc consts -- 1.8905 2.3749 2.0326 IR Inten -- 0.0000 0.2009 11.5145 Raman Activ -- 18.3100 0.0020 0.0046 Depolar (P) -- 0.7500 0.7482 0.7470 Depolar (U) -- 0.8571 0.8560 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 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 0.28 -0.07 -0.15 0.33 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 1 -0.07 0.19 0.29 -0.01 -0.09 -0.30 -0.07 0.15 0.32 7 1 0.08 0.26 -0.02 -0.11 -0.35 0.03 0.07 0.33 -0.05 8 1 -0.08 0.26 0.02 0.10 -0.33 -0.03 0.08 -0.34 -0.05 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 11 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.05 -0.03 12 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.31 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.32 -0.04 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7049 1731.9843 3299.1068 Red. masses -- 1.2185 2.5161 1.0604 Frc consts -- 2.0280 4.4470 6.8001 IR Inten -- 0.0029 0.0000 18.4434 Raman Activ -- 18.7479 3.3314 1.5762 Depolar (P) -- 0.7470 0.7500 0.7487 Depolar (U) -- 0.8552 0.8571 0.8563 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 0.03 -0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 -0.01 0.05 0.03 -0.02 0.11 0.03 0.00 -0.02 -0.01 4 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.13 -0.37 -0.19 5 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.25 6 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 0.09 0.25 -0.13 7 1 -0.07 -0.31 0.04 -0.04 -0.32 0.06 -0.03 0.01 0.19 8 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.31 9 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 10 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 -0.01 -0.03 -0.01 12 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.09 -0.26 -0.13 13 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 14 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.13 0.37 -0.19 15 1 0.08 0.33 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.31 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.03 -0.01 0.19 34 35 36 A A A Frequencies -- 3299.6409 3303.8849 3305.9815 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7927 6.8397 6.8072 IR Inten -- 0.6112 0.0709 42.0196 Raman Activ -- 46.9648 147.4544 0.2151 Depolar (P) -- 0.7500 0.2726 0.4332 Depolar (U) -- 0.8571 0.4284 0.6046 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 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 1 -0.09 0.26 0.14 -0.11 0.31 0.16 -0.10 0.30 0.16 5 1 -0.02 0.00 0.05 0.14 0.00 -0.36 -0.01 0.00 0.02 6 1 0.13 0.37 -0.19 -0.10 -0.28 0.15 0.11 0.32 -0.17 7 1 -0.06 0.02 0.36 0.04 -0.01 -0.22 -0.06 0.02 0.34 8 1 0.04 0.01 -0.27 0.04 0.01 -0.25 0.05 0.01 -0.33 9 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 12 1 0.13 -0.37 -0.20 0.10 -0.28 -0.14 -0.11 0.32 0.17 13 1 -0.02 0.00 0.05 -0.14 0.00 0.36 0.01 0.00 -0.02 14 1 -0.09 -0.26 0.14 0.10 0.30 -0.16 0.10 0.30 -0.16 15 1 0.04 -0.01 -0.27 -0.04 0.01 0.24 -0.05 0.02 0.33 16 1 -0.06 -0.02 0.36 -0.04 -0.01 0.21 0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.6181 3319.2428 3372.3927 Red. masses -- 1.0876 1.0835 1.1146 Frc consts -- 7.0490 7.0333 7.4689 IR Inten -- 26.5027 0.0966 6.2969 Raman Activ -- 1.2512 319.9483 0.0918 Depolar (P) -- 0.1191 0.1404 0.5665 Depolar (U) -- 0.2129 0.2463 0.7233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.02 0.06 0.03 -0.04 0.12 0.06 -0.10 0.30 0.14 5 1 -0.22 0.00 0.55 -0.22 0.00 0.55 0.00 0.00 0.00 6 1 -0.02 -0.07 0.04 -0.04 -0.13 0.07 0.10 0.28 -0.14 7 1 0.03 -0.01 -0.20 0.05 -0.02 -0.28 0.06 -0.03 -0.35 8 1 0.03 0.01 -0.20 0.05 0.02 -0.27 -0.06 -0.03 0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 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 -0.03 0.09 0.05 0.04 -0.12 -0.06 -0.10 0.29 0.14 13 1 -0.24 0.00 0.60 0.19 0.00 -0.48 0.00 0.00 0.00 14 1 -0.03 -0.08 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 15 1 0.04 -0.01 -0.23 -0.04 0.01 0.25 0.06 -0.03 -0.37 16 1 0.04 0.01 -0.23 -0.04 -0.01 0.25 -0.06 -0.03 0.35 40 41 42 A A A Frequencies -- 3378.0198 3378.3743 3382.8923 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4935 7.4884 7.4992 IR Inten -- 0.0070 0.0472 43.1876 Raman Activ -- 124.9239 93.3568 0.1109 Depolar (P) -- 0.6426 0.7497 0.7371 Depolar (U) -- 0.7824 0.8569 0.8486 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 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 1 -0.10 0.29 0.14 0.09 -0.28 -0.13 0.09 -0.26 -0.13 5 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 6 1 -0.09 -0.27 0.13 -0.10 -0.29 0.14 0.09 0.28 -0.14 7 1 -0.06 0.03 0.33 -0.06 0.03 0.38 0.06 -0.03 -0.38 8 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 0.05 0.03 -0.35 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 -0.01 -0.02 0.04 -0.01 -0.02 0.05 -0.01 -0.02 0.04 12 1 0.10 -0.31 -0.15 -0.09 0.25 0.12 0.09 -0.27 -0.13 13 1 0.06 0.00 -0.16 0.01 0.00 -0.01 0.06 0.00 -0.16 14 1 0.09 0.27 -0.13 0.10 0.30 -0.14 0.09 0.26 -0.12 15 1 0.05 -0.03 -0.32 0.06 -0.03 -0.40 0.05 -0.03 -0.35 16 1 0.06 0.03 -0.38 -0.05 -0.02 0.34 0.06 0.03 -0.37 ------------------- - 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 -- 393.14468 447.41301 730.18413 X 0.99990 -0.00019 -0.01382 Y 0.00019 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19359 0.11862 Rotational constants (GHZ): 4.59053 4.03373 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400705.7 (Joules/Mol) 95.77095 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.59 569.74 603.14 607.27 715.21 (Kelvin) 759.84 827.05 1260.68 1261.38 1302.43 1308.83 1466.38 1564.19 1578.59 1593.37 1633.50 1636.36 1676.07 1758.21 1794.69 1823.17 1968.04 2002.09 2031.40 2034.97 2266.42 2310.63 2413.86 2416.36 2418.16 2491.94 4746.67 4747.44 4753.55 4756.56 4771.87 4775.64 4852.11 4860.21 4860.72 4867.22 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.356 14.886 7.778 Vibration 1 0.642 1.826 2.047 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 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814991D-57 -57.088847 -131.451928 Total V=0 0.129320D+14 13.111666 30.190728 Vib (Bot) 0.217351D-69 -69.662837 -160.404611 Vib (Bot) 1 0.947667D+00 -0.023344 -0.053752 Vib (Bot) 2 0.451418D+00 -0.345421 -0.795361 Vib (Bot) 3 0.419122D+00 -0.377659 -0.869592 Vib (Bot) 4 0.415351D+00 -0.381585 -0.878631 Vib (Bot) 5 0.331478D+00 -0.479545 -1.104193 Vib (Bot) 6 0.303360D+00 -0.518041 -1.192834 Vib (Bot) 7 0.266464D+00 -0.574362 -1.322517 Vib (V=0) 0.344886D+01 0.537676 1.238045 Vib (V=0) 1 0.157148D+01 0.196309 0.452019 Vib (V=0) 2 0.117363D+01 0.069532 0.160102 Vib (V=0) 3 0.115243D+01 0.061614 0.141872 Vib (V=0) 4 0.115001D+01 0.060703 0.139773 Vib (V=0) 5 0.109990D+01 0.041352 0.095218 Vib (V=0) 6 0.108483D+01 0.035362 0.081424 Vib (V=0) 7 0.106657D+01 0.027990 0.064449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108193 11.762049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050964 0.000013010 0.000022620 2 6 0.000023024 -0.000004667 0.000011389 3 6 0.000005167 -0.000026295 -0.000028386 4 1 0.000002712 -0.000003643 0.000005764 5 1 -0.000006496 -0.000006682 0.000009450 6 1 0.000016513 0.000008815 -0.000005449 7 1 0.000021507 0.000013886 0.000011997 8 1 -0.000006634 0.000007444 -0.000034668 9 6 -0.000078910 0.000031946 -0.000013631 10 6 0.000023683 -0.000088409 0.000035691 11 6 0.000010061 0.000038517 -0.000030577 12 1 0.000007777 0.000001878 0.000007525 13 1 -0.000013271 -0.000006782 -0.000030639 14 1 0.000019287 0.000005944 -0.000001711 15 1 0.000028766 0.000022857 0.000040026 16 1 -0.000002224 -0.000007817 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088409 RMS 0.000026024 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 0.00360 0.01204 0.01545 0.01582 Eigenvalues --- 0.02348 0.02415 0.03181 0.03516 0.04119 Eigenvalues --- 0.04489 0.05141 0.05555 0.06032 0.06082 Eigenvalues --- 0.08185 0.09063 0.10241 0.10574 0.10631 Eigenvalues --- 0.11347 0.17520 0.17941 0.18299 0.19029 Eigenvalues --- 0.19106 0.24831 0.25956 0.31220 0.36055 Eigenvalues --- 0.45858 0.54198 0.68496 0.72695 0.90142 Eigenvalues --- 1.01477 1.01904 1.02342 1.11822 1.23933 Eigenvalues --- 1.24649 1.36209 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X3 X11 X9 X1 Y2 1 0.47672 0.47669 -0.47667 -0.47666 -0.13423 Y10 Z9 Z3 Z11 Z1 1 -0.13423 0.07265 -0.07259 -0.07257 0.07253 Angle between quadratic step and forces= 70.34 degrees. Linear search not attempted -- first point. TrRot= -0.000027 -0.000017 0.000020 0.000000 -0.000006 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84726 -0.00005 0.00000 -0.00010 -0.00013 -1.84739 Y1 -2.27876 0.00001 0.00000 0.00002 0.00001 -2.27876 Z1 0.48507 0.00002 0.00000 0.00016 0.00017 0.48525 X2 -2.66913 0.00002 0.00000 -0.00007 -0.00009 -2.66922 Y2 0.00083 0.00000 0.00000 -0.00012 -0.00014 0.00069 Z2 -0.52487 0.00001 0.00000 0.00010 0.00010 -0.52476 X3 -1.84547 0.00001 0.00000 0.00008 0.00005 -1.84542 Y3 2.27987 -0.00003 0.00000 0.00005 0.00003 2.27990 Z3 0.48543 -0.00003 0.00000 -0.00028 -0.00027 0.48516 X4 -2.45932 0.00000 0.00000 -0.00003 -0.00006 -2.45937 Y4 -4.01627 0.00000 0.00000 -0.00012 -0.00014 -4.01641 Z4 -0.37568 0.00001 0.00000 0.00045 0.00045 -0.37522 X5 -3.40907 -0.00001 0.00000 -0.00050 -0.00051 -3.40958 Y5 0.00133 -0.00001 0.00000 -0.00032 -0.00034 0.00099 Z5 -2.41851 0.00001 0.00000 0.00028 0.00028 -2.41823 X6 -2.45722 0.00002 0.00000 0.00031 0.00028 -2.45694 Y6 4.01787 0.00001 0.00000 -0.00004 -0.00006 4.01781 Z6 -0.37452 -0.00001 0.00000 -0.00068 -0.00068 -0.37520 X7 -1.55459 0.00002 0.00000 0.00028 0.00023 -1.55435 Y7 2.41496 0.00001 0.00000 0.00059 0.00057 2.41553 Z7 2.48993 0.00001 0.00000 -0.00031 -0.00030 2.48962 X8 -1.55594 -0.00001 0.00000 0.00023 0.00019 -1.55575 Y8 -2.41484 0.00001 0.00000 0.00023 0.00021 -2.41463 Z8 2.48955 -0.00003 0.00000 0.00004 0.00005 2.48960 X9 1.84694 -0.00008 0.00000 -0.00022 -0.00024 1.84669 Y9 2.27887 0.00003 0.00000 -0.00007 -0.00009 2.27878 Z9 -0.48535 -0.00001 0.00000 0.00024 0.00027 -0.48508 X10 2.66921 0.00002 0.00000 -0.00006 -0.00009 2.66912 Y10 -0.00069 -0.00009 0.00000 -0.00021 -0.00023 -0.00092 Z10 0.52457 0.00004 0.00000 0.00023 0.00027 0.52484 X11 1.84587 0.00001 0.00000 0.00006 0.00004 1.84591 Y11 -2.28001 0.00004 0.00000 0.00015 0.00014 -2.27987 Z11 -0.48497 -0.00003 0.00000 -0.00023 -0.00020 -0.48517 X12 2.45933 0.00001 0.00000 -0.00004 -0.00007 2.45926 Y12 4.01646 0.00000 0.00000 -0.00012 -0.00014 4.01632 Z12 0.37495 0.00001 0.00000 0.00029 0.00032 0.37527 X13 3.40977 -0.00001 0.00000 -0.00025 -0.00029 3.40948 Y13 -0.00065 -0.00001 0.00000 -0.00041 -0.00042 -0.00107 Z13 2.41805 -0.00003 0.00000 0.00021 0.00025 2.41830 X14 2.45659 0.00002 0.00000 0.00029 0.00026 2.45685 Y14 -4.01784 0.00001 0.00000 -0.00003 -0.00005 -4.01789 Z14 0.37605 0.00000 0.00000 -0.00078 -0.00075 0.37530 X15 1.55387 0.00003 0.00000 0.00034 0.00033 1.55420 Y15 -2.41647 0.00002 0.00000 0.00092 0.00090 -2.41557 Z15 -2.48934 0.00004 0.00000 -0.00021 -0.00018 -2.48953 X16 1.55561 0.00000 0.00000 0.00011 0.00009 1.55571 Y16 2.41483 -0.00001 0.00000 -0.00023 -0.00024 2.41458 Z16 -2.48977 0.00000 0.00000 0.00018 0.00021 -2.48955 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-9.181307D-08 Optimization completed. -- Stationary point found. 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0782,-0.00000060|||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 27 01:17:13 2012.