Entering Link 1 = C:\G09W\l1.exe PID= 1920. 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 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\BOAT_OPTFREQ_FAIL2.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97663 -1.20671 -0.25671 C -1.41257 -0.00063 0.27776 C -0.97763 1.20574 -0.25686 C 0.97777 -1.20571 0.25664 C 1.41264 0.00071 -0.27742 C 0.97631 1.20654 0.25682 H -1.30011 -2.12654 0.19828 H -1.80444 -0.00065 1.27969 H 1.8049 0.00109 -1.27922 H 0.82176 1.27856 1.31744 H 1.29973 2.12613 -0.1987 H -0.82249 -1.2781 -1.31744 H -1.3016 2.12554 0.19788 H -0.82289 1.27722 -1.31747 H 0.82366 -1.27818 1.31733 H 1.3022 -2.12478 -0.19917 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 -0.976633 -1.206705 -0.256714 2 6 0 -1.412571 -0.000630 0.277757 3 6 0 -0.977634 1.205743 -0.256861 4 6 0 0.977766 -1.205706 0.256644 5 6 0 1.412641 0.000711 -0.277415 6 6 0 0.976312 1.206539 0.256820 7 1 0 -1.300110 -2.126540 0.198280 8 1 0 -1.804439 -0.000649 1.279685 9 1 0 1.804898 0.001085 -1.279223 10 1 0 0.821756 1.278564 1.317436 11 1 0 1.299734 2.126128 -0.198696 12 1 0 -0.822489 -1.278101 -1.317441 13 1 0 -1.301602 2.125538 0.197884 14 1 0 -0.822890 1.277216 -1.317469 15 1 0 0.823656 -1.278178 1.317329 16 1 0 1.302203 -2.124777 -0.199171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389359 0.000000 3 C 2.412448 1.389360 0.000000 4 C 2.020696 2.677007 3.146802 0.000000 5 C 2.677109 2.879243 2.676927 1.389164 0.000000 6 C 3.146658 2.676650 2.020340 2.412245 1.389176 7 H 1.075989 2.130366 3.378647 2.457653 3.480014 8 H 2.121404 1.075835 2.121311 3.199912 3.574097 9 H 3.200187 3.574395 3.199830 2.121174 1.075865 10 H 3.448001 2.776596 2.391970 2.705775 2.127346 11 H 4.036457 3.479469 2.457010 3.378182 2.129869 12 H 1.074244 2.127154 2.705251 2.392468 2.777196 13 H 3.378773 2.130560 1.075998 4.036850 3.479643 14 H 2.705310 2.127289 1.074218 3.447477 2.776468 15 H 2.392438 2.777328 3.448563 1.074269 2.127362 16 H 2.457491 3.479865 4.036502 1.075973 2.129793 6 7 8 9 10 6 C 0.000000 7 H 4.036699 0.000000 8 H 3.199396 2.437867 0.000000 9 H 2.121109 4.043622 4.424401 0.000000 10 H 1.074235 4.165280 2.921423 3.056331 0.000000 11 H 1.075984 5.000196 4.042856 2.436911 1.801523 12 H 3.447814 1.801494 3.056333 2.922489 4.022767 13 H 2.457015 4.252078 2.437993 4.042955 2.545469 14 H 2.391759 3.756433 3.056401 2.921514 3.106056 15 H 2.705883 2.546050 2.922393 3.056376 2.556743 16 H 3.378135 2.632490 4.043533 2.436905 3.756815 11 12 13 14 15 11 H 0.000000 12 H 4.164636 0.000000 13 H 2.631392 3.756397 0.000000 14 H 2.545160 2.555317 1.801419 0.000000 15 H 3.756898 3.106736 4.165953 4.022849 0.000000 16 H 4.250906 2.545919 5.000263 4.164153 1.801530 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 0.976632 1.206706 -0.256714 2 6 0 1.412571 0.000631 0.277757 3 6 0 0.977635 -1.205742 -0.256861 4 6 0 -0.977767 1.205705 0.256644 5 6 0 -1.412641 -0.000712 -0.277415 6 6 0 -0.976311 -1.206540 0.256820 7 1 0 1.300108 2.126541 0.198280 8 1 0 1.804439 0.000650 1.279685 9 1 0 -1.804898 -0.001086 -1.279223 10 1 0 -0.821755 -1.278565 1.317436 11 1 0 -1.299732 -2.126129 -0.198696 12 1 0 0.822488 1.278102 -1.317441 13 1 0 1.301604 -2.125537 0.197884 14 1 0 0.822891 -1.277215 -1.317469 15 1 0 -0.823657 1.278177 1.317329 16 1 0 -1.302205 2.124776 -0.199171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908119 4.0333217 2.4714827 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 231.7563410804 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) = -231.619322288 A.U. after 11 cycles Convg = 0.3100D-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 3.26D-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= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.99D-10 5.61D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.44D-11 1.40D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-12 2.69D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.41D-14 5.68D-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= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-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= 2.70D-07 9.27D-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= 7.12D-12 5.63D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.91D-08. Inverted reduced A of dimension 298 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 -11.16970 -11.15039 Alpha occ. eigenvalues -- -11.15031 -1.10053 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14413 0.20675 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34112 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53027 0.53984 Alpha virt. eigenvalues -- 0.57308 0.57357 0.88002 0.88839 0.89371 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98266 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12135 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26119 1.28952 1.29578 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48857 1.61269 1.62730 1.67686 Alpha virt. eigenvalues -- 1.77723 1.95838 2.00047 2.28243 2.30803 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372937 0.438492 -0.112816 0.093313 -0.055764 -0.018450 2 C 0.438492 5.303677 0.438430 -0.055749 -0.052615 -0.055817 3 C -0.112816 0.438430 5.373171 -0.018443 -0.055802 0.093331 4 C 0.093313 -0.055749 -0.018443 5.372977 0.438460 -0.112872 5 C -0.055764 -0.052615 -0.055802 0.438460 5.303751 0.438379 6 C -0.018450 -0.055817 0.093331 -0.112872 0.438379 5.373292 7 H 0.387646 -0.044457 0.003383 -0.010530 0.001081 0.000187 8 H -0.042350 0.407657 -0.042373 0.000218 0.000010 0.000215 9 H 0.000218 0.000009 0.000216 -0.042381 0.407720 -0.042400 10 H 0.000461 -0.006400 -0.021027 0.000557 -0.049708 0.397091 11 H 0.000187 0.001085 -0.010558 0.003389 -0.044521 0.387648 12 H 0.397080 -0.049769 0.000552 -0.020981 -0.006378 0.000461 13 H 0.003380 -0.044426 0.387640 0.000187 0.001083 -0.010556 14 H 0.000558 -0.049737 0.397074 0.000462 -0.006387 -0.021025 15 H -0.020995 -0.006391 0.000460 0.397091 -0.049714 0.000553 16 H -0.010532 0.001083 0.000187 0.387648 -0.044537 0.003390 7 8 9 10 11 12 1 C 0.387646 -0.042350 0.000218 0.000461 0.000187 0.397080 2 C -0.044457 0.407657 0.000009 -0.006400 0.001085 -0.049769 3 C 0.003383 -0.042373 0.000216 -0.021027 -0.010558 0.000552 4 C -0.010530 0.000218 -0.042381 0.000557 0.003389 -0.020981 5 C 0.001081 0.000010 0.407720 -0.049708 -0.044521 -0.006378 6 C 0.000187 0.000215 -0.042400 0.397091 0.387648 0.000461 7 H 0.471721 -0.002375 -0.000016 -0.000011 0.000000 -0.024079 8 H -0.002375 0.468713 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468742 0.002274 -0.002382 0.000396 10 H -0.000011 0.000398 0.002274 0.474369 -0.024069 -0.000005 11 H 0.000000 -0.000016 -0.002382 -0.024069 0.471813 -0.000011 12 H -0.024079 0.002274 0.000396 -0.000005 -0.000011 0.474415 13 H -0.000062 -0.002371 -0.000016 -0.000564 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000398 0.000961 -0.000564 0.001856 15 H -0.000562 0.000397 0.002274 0.001853 -0.000042 0.000957 16 H -0.000291 -0.000016 -0.002385 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003380 0.000558 -0.020995 -0.010532 2 C -0.044426 -0.049737 -0.006391 0.001083 3 C 0.387640 0.397074 0.000460 0.000187 4 C 0.000187 0.000462 0.397091 0.387648 5 C 0.001083 -0.006387 -0.049714 -0.044537 6 C -0.010556 -0.021025 0.000553 0.003390 7 H -0.000062 -0.000042 -0.000562 -0.000291 8 H -0.002371 0.002274 0.000397 -0.000016 9 H -0.000016 0.000398 0.002274 -0.002385 10 H -0.000564 0.000961 0.001853 -0.000042 11 H -0.000292 -0.000564 -0.000042 -0.000062 12 H -0.000042 0.001856 0.000957 -0.000562 13 H 0.471687 -0.024079 -0.000011 0.000000 14 H -0.024079 0.474395 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474377 -0.024076 16 H 0.000000 -0.000011 -0.024076 0.471830 Mulliken atomic charges: 1 1 C -0.433364 2 C -0.225073 3 C -0.433424 4 C -0.433345 5 C -0.225059 6 C -0.433427 7 H 0.218408 8 H 0.207342 9 H 0.207329 10 H 0.223861 11 H 0.218395 12 H 0.223833 13 H 0.218442 14 H 0.223872 15 H 0.223833 16 H 0.218376 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008877 2 C -0.017731 3 C 0.008890 4 C 0.008864 5 C -0.017730 6 C 0.008829 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084089 2 C -0.212300 3 C 0.084026 4 C 0.084336 5 C -0.212477 6 C 0.084273 7 H 0.018057 8 H 0.027472 9 H 0.027420 10 H -0.009721 11 H 0.017951 12 H -0.009729 13 H 0.018081 14 H -0.009700 15 H -0.009725 16 H 0.017947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092417 2 C -0.184828 3 C 0.092407 4 C 0.092558 5 C -0.185057 6 C 0.092504 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 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): = 569.9095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0006 Z= -0.0002 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6424 ZZ= -36.8774 XY= -0.0041 XZ= 2.0271 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4086 YY= 3.3218 ZZ= 2.0868 XY= -0.0041 XZ= 2.0271 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= -0.0048 ZZZ= 0.0017 XYY= 0.0056 XXY= 0.0036 XXZ= -0.0026 XZZ= -0.0010 YZZ= 0.0009 YYZ= -0.0005 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6745 YYYY= -308.2209 ZZZZ= -86.4918 XXXY= -0.0275 XXXZ= 13.2486 YYYX= -0.0092 YYYZ= 0.0069 ZZZX= 2.6569 ZZZY= 0.0019 XXYY= -111.4852 XXZZ= -73.4698 YYZZ= -68.8248 XXYZ= 0.0023 YYXZ= 4.0274 ZZXY= -0.0005 N-N= 2.317563410804D+02 E-N=-1.001853464248D+03 KE= 2.312266789874D+02 Exact polarizability: 64.167 -0.004 70.941 5.805 0.003 49.759 Approx polarizability: 63.874 -0.004 69.192 7.401 0.004 45.872 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 --- -817.9945 -3.4994 0.0007 0.0009 0.0009 2.2658 Low frequencies --- 3.2053 209.5081 395.9066 ****** 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 -- -817.9945 209.5077 395.9066 Red. masses -- 9.8823 2.2190 6.7636 Frc consts -- 3.8959 0.0574 0.6246 IR Inten -- 5.8602 1.5728 0.0000 Raman Activ -- 0.0001 0.0000 16.9010 Depolar (P) -- 0.4488 0.7347 0.3834 Depolar (U) -- 0.6196 0.8471 0.5543 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 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 5 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 6 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 9 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 10 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.24 -0.01 0.02 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.01 -0.01 13 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 14 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 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 -- 419.1795 422.0130 497.0462 Red. masses -- 4.3754 1.9983 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0012 6.3515 0.0000 Raman Activ -- 17.2187 0.0031 3.8813 Depolar (P) -- 0.7500 0.7347 0.5426 Depolar (U) -- 0.8571 0.8470 0.7035 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 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 6 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 -0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 9 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 10 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 12 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 13 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 15 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 -0.03 0.36 -0.08 16 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 528.0903 574.7887 876.1622 Red. masses -- 1.5774 2.6378 1.6004 Frc consts -- 0.2592 0.5135 0.7238 IR Inten -- 1.2907 0.0000 169.8785 Raman Activ -- 0.0000 36.2057 0.1033 Depolar (P) -- 0.5262 0.7495 0.7243 Depolar (U) -- 0.6895 0.8568 0.8401 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 0.00 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 0.00 4 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 5 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.33 0.03 0.10 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.28 0.00 0.16 9 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.37 0.00 0.19 10 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.04 -0.04 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.39 0.03 0.13 12 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 13 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.32 -0.03 0.10 14 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.12 -0.02 -0.03 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.16 -0.04 -0.04 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 10 11 12 A A A Frequencies -- 876.6175 905.1967 909.6441 Red. masses -- 1.3931 1.1816 1.1447 Frc consts -- 0.6307 0.5704 0.5581 IR Inten -- 1.7970 30.2119 0.0037 Raman Activ -- 9.6560 0.0001 0.7407 Depolar (P) -- 0.7222 0.7208 0.7500 Depolar (U) -- 0.8387 0.8378 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 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 5 6 -0.09 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.34 -0.02 0.17 0.42 -0.02 -0.17 -0.20 -0.11 0.25 8 1 -0.44 0.00 0.18 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.38 0.00 -0.14 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.12 -0.05 0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 11 1 0.27 0.02 -0.14 0.42 -0.02 -0.16 0.21 0.11 -0.26 12 1 0.15 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 -0.34 0.02 0.17 -0.42 -0.02 0.17 0.20 -0.11 -0.25 14 1 0.15 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 15 1 -0.12 0.05 0.03 -0.18 -0.03 0.05 0.28 -0.20 -0.07 16 1 0.27 -0.02 -0.14 -0.42 -0.02 0.16 -0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1460 1087.1665 1097.1382 Red. masses -- 1.2973 1.9466 1.2733 Frc consts -- 0.7939 1.3556 0.9030 IR Inten -- 3.4807 0.0058 38.4190 Raman Activ -- 0.0000 36.3914 0.0073 Depolar (P) -- 0.5582 0.1282 0.1497 Depolar (U) -- 0.7165 0.2272 0.2604 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 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.07 0.02 5 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.07 0.02 7 1 0.01 0.15 -0.23 0.14 0.22 -0.29 0.11 0.14 -0.20 8 1 0.00 -0.20 0.00 -0.34 0.00 0.19 -0.42 0.00 0.15 9 1 0.00 -0.20 0.00 0.32 0.00 -0.18 -0.43 0.00 0.16 10 1 -0.24 -0.29 0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 11 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.21 12 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 13 1 -0.01 0.15 0.23 0.14 -0.22 -0.29 0.11 -0.14 -0.20 14 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 15 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 16 1 -0.02 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.21 16 17 18 A A A Frequencies -- 1107.4465 1135.3534 1137.3048 Red. masses -- 1.0524 1.7029 1.0262 Frc consts -- 0.7605 1.2933 0.7820 IR Inten -- 0.0007 4.2895 2.7749 Raman Activ -- 3.5605 0.0008 0.0001 Depolar (P) -- 0.7500 0.6837 0.2286 Depolar (U) -- 0.8571 0.8122 0.3721 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 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 0.31 -0.26 0.10 -0.24 0.12 -0.06 12 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 13 1 0.26 0.16 0.10 0.32 0.27 0.09 0.23 0.12 0.05 14 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 15 1 0.22 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 16 1 -0.25 -0.16 -0.10 0.31 0.27 0.10 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9129 1221.9555 1247.3415 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0001 0.0000 0.0000 Raman Activ -- 20.9728 12.6040 7.7110 Depolar (P) -- 0.6644 0.0863 0.7500 Depolar (U) -- 0.7984 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 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 5 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 8 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 9 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 10 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 14 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 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 -- 1267.1420 1367.8423 1391.5559 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2697 1.6088 2.1358 IR Inten -- 6.2046 2.9382 0.0000 Raman Activ -- 0.0002 0.0009 23.8826 Depolar (P) -- 0.5135 0.7490 0.2108 Depolar (U) -- 0.6785 0.8565 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 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 5 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.53 0.00 -0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 10 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 12 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 13 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 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 -- 1411.8859 1414.4189 1575.2303 Red. masses -- 1.3654 1.9620 1.4006 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0001 1.1713 4.9124 Raman Activ -- 26.1079 0.0003 0.0005 Depolar (P) -- 0.7500 0.4169 0.7458 Depolar (U) -- 0.8571 0.5885 0.8544 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 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 5 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.00 -0.61 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 10 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 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 -- 1605.9617 1677.7072 1679.4514 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8904 2.3751 2.0326 IR Inten -- 0.0002 0.1987 11.5112 Raman Activ -- 18.3153 0.0002 0.0276 Depolar (P) -- 0.7500 0.7500 0.7482 Depolar (U) -- 0.8571 0.8571 0.8560 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 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 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 6 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.05 0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.16 -0.33 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.31 0.04 11 1 0.07 -0.19 0.30 -0.01 -0.08 0.29 -0.07 0.14 -0.30 12 1 0.08 0.26 0.01 -0.11 -0.34 -0.03 0.08 0.34 0.05 13 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.16 -0.33 14 1 -0.08 0.26 -0.01 0.11 -0.34 0.03 0.08 -0.34 0.05 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.32 0.04 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 -0.07 -0.15 -0.31 31 32 33 A A A Frequencies -- 1680.6950 1732.0010 3299.2241 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0280 4.4484 6.8007 IR Inten -- 0.0164 0.0000 18.9807 Raman Activ -- 18.7268 3.3341 0.1264 Depolar (P) -- 0.7470 0.7500 0.7153 Depolar (U) -- 0.8552 0.8571 0.8340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 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 -0.03 -0.01 4 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.01 -0.03 -0.01 5 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 6 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 -0.05 0.14 -0.31 0.03 -0.02 0.22 -0.11 -0.33 -0.17 8 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.25 9 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 10 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 0.04 -0.01 0.24 11 1 0.06 -0.16 0.34 -0.03 0.02 -0.22 -0.10 -0.31 -0.16 12 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 0.05 -0.01 0.27 13 1 -0.05 -0.14 -0.31 -0.03 -0.02 -0.22 -0.10 0.30 -0.16 14 1 0.07 -0.31 0.04 0.04 -0.32 0.06 0.04 0.01 0.24 15 1 -0.08 0.34 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.27 16 1 0.06 0.16 0.34 0.03 0.02 0.22 -0.11 0.34 -0.18 34 35 36 A A A Frequencies -- 3299.7110 3304.0198 3306.0702 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.0442 0.0101 42.1279 Raman Activ -- 48.5290 148.8284 0.0249 Depolar (P) -- 0.7500 0.2692 0.5451 Depolar (U) -- 0.8571 0.4241 0.7056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -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 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.10 -0.30 -0.16 0.10 0.30 0.16 0.11 0.31 0.16 8 1 -0.01 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.01 9 1 -0.01 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 -0.01 10 1 -0.06 0.01 -0.33 0.04 -0.01 0.22 -0.06 0.02 -0.33 11 1 0.11 0.34 0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 12 1 0.05 -0.01 0.31 -0.04 0.01 -0.24 -0.05 0.01 -0.33 13 1 0.11 -0.33 0.18 0.10 -0.29 0.15 -0.11 0.32 -0.16 14 1 -0.06 -0.01 -0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 15 1 0.05 0.01 0.31 0.04 0.01 0.23 0.05 0.02 0.33 16 1 -0.10 0.30 -0.16 -0.10 0.29 -0.15 -0.11 0.30 -0.16 37 38 39 A A A Frequencies -- 3316.8791 3319.4743 3372.5201 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0350 7.4694 IR Inten -- 26.5009 0.0788 6.2645 Raman Activ -- 1.0226 319.1858 0.0186 Depolar (P) -- 0.1222 0.1414 0.5545 Depolar (U) -- 0.2178 0.2477 0.7134 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 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 5 6 -0.02 0.00 -0.05 0.02 0.00 0.04 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 0.02 0.07 0.03 0.04 0.12 0.06 0.10 0.29 0.14 8 1 0.22 0.00 0.55 0.22 0.00 0.55 0.00 0.00 0.00 9 1 0.24 0.00 0.60 -0.20 0.00 -0.49 0.00 0.00 0.00 10 1 -0.04 0.01 -0.23 0.04 -0.01 0.25 0.06 -0.03 0.36 11 1 0.03 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 1 -0.03 0.01 -0.20 -0.05 0.02 -0.27 0.06 -0.03 0.36 13 1 0.02 -0.07 0.04 0.04 -0.13 0.06 -0.10 0.29 -0.14 14 1 -0.03 -0.01 -0.20 -0.05 -0.02 -0.27 -0.06 -0.03 -0.36 15 1 -0.04 -0.01 -0.23 0.04 0.01 0.25 -0.06 -0.03 -0.36 16 1 0.03 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 40 41 42 A A A Frequencies -- 3378.1502 3378.5080 3383.0259 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4890 7.4996 IR Inten -- 0.0041 0.0067 43.2720 Raman Activ -- 124.8072 93.3074 0.0239 Depolar (P) -- 0.6432 0.7497 0.7314 Depolar (U) -- 0.7829 0.8570 0.8449 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 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.09 0.27 0.13 -0.10 -0.30 -0.14 -0.09 -0.27 -0.13 8 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 9 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 10 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 11 1 -0.09 -0.28 -0.13 0.10 0.28 0.14 -0.09 -0.27 -0.13 12 1 0.05 -0.03 0.32 -0.06 0.03 -0.39 -0.06 0.03 -0.36 13 1 0.10 -0.29 0.14 0.09 -0.26 0.13 -0.09 0.27 -0.13 14 1 0.06 0.03 0.36 0.05 0.02 0.36 -0.06 -0.03 -0.37 15 1 -0.06 -0.03 -0.36 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 16 1 -0.10 0.30 -0.14 -0.09 0.27 -0.13 -0.09 0.26 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 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 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 -- 393.12026 447.45779 730.22612 X 0.99990 -0.00027 0.01383 Y 0.00027 1.00000 0.00001 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11861 Rotational constants (GHZ): 4.59081 4.03332 2.47148 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.5 (Joules/Mol) 95.77186 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.43 569.62 603.10 607.18 715.14 (Kelvin) 759.80 826.99 1260.60 1261.26 1302.37 1308.77 1466.32 1564.19 1578.54 1593.37 1633.52 1636.33 1676.05 1758.12 1794.64 1823.13 1968.02 2002.14 2031.39 2035.03 2266.40 2310.62 2413.84 2416.35 2418.14 2491.96 4746.84 4747.54 4753.74 4756.69 4772.24 4775.98 4852.30 4860.40 4860.91 4867.41 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 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 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814190D-57 -57.089274 -131.452912 Total V=0 0.129391D+14 13.111904 30.191274 Vib (Bot) 0.217127D-69 -69.663285 -160.405642 Vib (Bot) 1 0.948201D+00 -0.023099 -0.053189 Vib (Bot) 2 0.451543D+00 -0.345301 -0.795085 Vib (Bot) 3 0.419151D+00 -0.377630 -0.869524 Vib (Bot) 4 0.415435D+00 -0.381497 -0.878429 Vib (Bot) 5 0.331525D+00 -0.479483 -1.104051 Vib (Bot) 6 0.303382D+00 -0.518010 -1.192761 Vib (Bot) 7 0.266492D+00 -0.574316 -1.322410 Vib (V=0) 0.345058D+01 0.537893 1.238543 Vib (V=0) 1 0.157195D+01 0.196440 0.452319 Vib (V=0) 2 0.117371D+01 0.069562 0.160173 Vib (V=0) 3 0.115245D+01 0.061621 0.141888 Vib (V=0) 4 0.115007D+01 0.060723 0.139820 Vib (V=0) 5 0.109992D+01 0.041363 0.095241 Vib (V=0) 6 0.108484D+01 0.035367 0.081435 Vib (V=0) 7 0.106658D+01 0.027995 0.064462 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128296D+06 5.108214 11.762097 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026720 0.000132734 -0.000013279 2 6 0.000030016 0.000004134 -0.000045434 3 6 0.000067739 -0.000087838 -0.000015880 4 6 0.000012114 -0.000093189 0.000038106 5 6 -0.000017797 -0.000002382 -0.000064561 6 6 -0.000006831 0.000114965 0.000043517 7 1 0.000018576 0.000011690 0.000022364 8 1 -0.000005586 -0.000008172 0.000008669 9 1 -0.000013848 -0.000008208 0.000003603 10 1 0.000019827 -0.000005270 0.000002796 11 1 -0.000002782 0.000029111 0.000024309 12 1 0.000016445 -0.000022448 0.000003230 13 1 -0.000019933 -0.000037246 0.000026819 14 1 -0.000041996 0.000002857 -0.000025485 15 1 -0.000012061 0.000010760 -0.000027963 16 1 -0.000017163 -0.000041498 0.000019189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132734 RMS 0.000039900 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 --- -0.28940 0.00359 0.01204 0.01544 0.01582 Eigenvalues --- 0.02347 0.02414 0.03181 0.03516 0.04119 Eigenvalues --- 0.04489 0.05141 0.05556 0.06032 0.06081 Eigenvalues --- 0.08185 0.09063 0.10241 0.10574 0.10631 Eigenvalues --- 0.11343 0.17519 0.17941 0.18299 0.19029 Eigenvalues --- 0.19107 0.24829 0.25958 0.31222 0.36056 Eigenvalues --- 0.45860 0.54200 0.68505 0.72705 0.90150 Eigenvalues --- 1.01483 1.01908 1.02346 1.11826 1.23945 Eigenvalues --- 1.24664 1.36217 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X1 X3 X6 X4 Y2 1 0.47675 -0.47668 0.47667 -0.47662 0.13433 Y5 Z6 Z3 Z4 Z1 1 0.13407 0.07266 -0.07262 -0.07260 0.07253 Angle between quadratic step and forces= 65.29 degrees. Linear search not attempted -- first point. TrRot= 0.000038 0.000016 -0.000074 -0.000003 -0.000013 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84557 -0.00003 0.00000 0.00016 0.00019 -1.84538 Y1 -2.28034 0.00013 0.00000 0.00020 0.00022 -2.28012 Z1 -0.48512 -0.00001 0.00000 -0.00035 -0.00045 -0.48557 X2 -2.66937 0.00003 0.00000 0.00019 0.00022 -2.66916 Y2 -0.00119 0.00000 0.00000 -0.00012 -0.00009 -0.00128 Z2 0.52488 -0.00005 0.00000 -0.00040 -0.00051 0.52438 X3 -1.84746 0.00007 0.00000 0.00032 0.00038 -1.84708 Y3 2.27852 -0.00009 0.00000 -0.00001 0.00001 2.27854 Z3 -0.48540 -0.00002 0.00000 0.00006 -0.00004 -0.48543 X4 1.84771 0.00001 0.00000 -0.00009 -0.00007 1.84764 Y4 -2.27845 -0.00009 0.00000 0.00003 0.00004 -2.27842 Z4 0.48499 0.00004 0.00000 0.00029 0.00024 0.48523 X5 2.66950 -0.00002 0.00000 -0.00025 -0.00021 2.66930 Y5 0.00134 0.00000 0.00000 -0.00013 -0.00013 0.00122 Z5 -0.52424 -0.00006 0.00000 -0.00037 -0.00041 -0.52465 X6 1.84496 -0.00001 0.00000 0.00010 0.00014 1.84510 Y6 2.28003 0.00011 0.00000 0.00020 0.00021 2.28024 Z6 0.48532 0.00004 0.00000 -0.00004 -0.00009 0.48523 X7 -2.45685 0.00002 0.00000 0.00063 0.00064 -2.45621 Y7 -4.01858 0.00001 0.00000 0.00032 0.00034 -4.01823 Z7 0.37469 0.00002 0.00000 0.00020 0.00010 0.37479 X8 -3.40990 -0.00001 0.00000 0.00017 0.00017 -3.40972 Y8 -0.00123 -0.00001 0.00000 -0.00041 -0.00037 -0.00160 Z8 2.41825 0.00001 0.00000 -0.00038 -0.00050 2.41776 X9 3.41076 -0.00001 0.00000 -0.00097 -0.00090 3.40986 Y9 0.00205 -0.00001 0.00000 -0.00040 -0.00041 0.00164 Z9 -2.41738 0.00000 0.00000 -0.00062 -0.00065 -2.41803 X10 1.55289 0.00002 0.00000 0.00079 0.00081 1.55370 Y10 2.41614 -0.00001 0.00000 -0.00035 -0.00034 2.41580 Z10 2.48959 0.00000 0.00000 0.00012 0.00006 2.48966 X11 2.45614 0.00000 0.00000 0.00014 0.00021 2.45635 Y11 4.01780 0.00003 0.00000 0.00048 0.00048 4.01828 Z11 -0.37548 0.00002 0.00000 0.00048 0.00044 -0.37505 X12 -1.55428 0.00002 0.00000 0.00070 0.00076 -1.55352 Y12 -2.41526 -0.00002 0.00000 -0.00049 -0.00047 -2.41573 Z12 -2.48960 0.00000 0.00000 -0.00022 -0.00031 -2.48991 X13 -2.45967 -0.00002 0.00000 -0.00032 -0.00027 -2.45994 Y13 4.01668 -0.00004 0.00000 -0.00073 -0.00070 4.01598 Z13 0.37395 0.00003 0.00000 0.00106 0.00095 0.37490 X14 -1.55504 -0.00004 0.00000 -0.00085 -0.00077 -1.55580 Y14 2.41359 0.00000 0.00000 0.00082 0.00084 2.41443 Z14 -2.48966 -0.00003 0.00000 -0.00010 -0.00020 -2.48985 X15 1.55648 -0.00001 0.00000 -0.00057 -0.00058 1.55590 Y15 -2.41541 0.00001 0.00000 0.00104 0.00105 -2.41436 Z15 2.48939 -0.00003 0.00000 0.00023 0.00017 2.48956 X16 2.46081 -0.00002 0.00000 -0.00074 -0.00072 2.46009 Y16 -4.01525 -0.00004 0.00000 -0.00069 -0.00069 -4.01594 Z16 -0.37638 0.00002 0.00000 0.00123 0.00119 -0.37519 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-2.172549D-07 Optimization completed. -- Stationary point found. 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AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 11:48:19 2013.