Entering Link 1 = C:\G09W\l1.exe PID= 5448. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %chk=H:\3rdyearlab\Module 3\boat_guess_321g.chk --------------------------------------------- # freq rhf/3-21g scrf=check geom=connectivity --------------------------------------------- 1/10=4,30=1,38=1,40=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0702 1.20646 -0.17819 C -1.39008 -0.00005 0.4137 C -1.07025 -1.20643 -0.17839 C 1.0703 -1.2064 -0.17835 C 1.39008 0.00002 0.4137 C 1.07015 1.20649 -0.17823 H -1.2772 2.12385 0.3403 H -1.56839 -0.00017 1.47518 H 1.56839 -0.00006 1.47518 H 1.09564 1.28121 -1.24955 H 1.27713 2.12391 0.34021 H -1.09572 1.28123 -1.2495 H -1.27591 -2.12365 0.34098 H -1.09644 -1.28162 -1.24965 H 1.09652 -1.28163 -1.24961 H 1.27598 -2.12359 0.34107 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 -1.070199 1.206458 -0.178191 2 6 0 -1.390077 -0.000047 0.413697 3 6 0 -1.070253 -1.206429 -0.178390 4 6 0 1.070303 -1.206398 -0.178352 5 6 0 1.390077 0.000017 0.413698 6 6 0 1.070149 1.206487 -0.178230 7 1 0 -1.277195 2.123851 0.340299 8 1 0 -1.568394 -0.000166 1.475178 9 1 0 1.568393 -0.000059 1.475179 10 1 0 1.095641 1.281207 -1.249545 11 1 0 1.277133 2.123912 0.340211 12 1 0 -1.095724 1.281228 -1.249502 13 1 0 -1.275913 -2.123654 0.340984 14 1 0 -1.096436 -1.281618 -1.249654 15 1 0 1.096517 -1.281632 -1.249611 16 1 0 1.275978 -2.123595 0.341067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381415 0.000000 3 C 2.412887 1.381381 0.000000 4 C 3.225465 2.803440 2.140556 0.000000 5 C 2.803353 2.780154 2.803445 1.381382 0.000000 6 C 2.140348 2.803358 3.225444 2.412886 1.381414 7 H 1.073914 2.128162 3.376778 4.107348 3.410337 8 H 2.106601 1.076355 2.106538 3.339443 3.143133 9 H 3.339383 3.143134 3.339472 2.106540 1.076355 10 H 2.417488 3.253734 3.467969 2.708556 2.120028 11 H 2.573019 3.410368 4.107352 3.376781 2.128166 12 H 1.074220 2.120033 2.708573 3.468043 3.253758 13 H 3.376611 2.127916 1.073940 2.572119 3.409217 14 H 2.709104 2.120233 1.074218 2.418285 3.254546 15 H 3.468889 3.254567 2.418277 1.074218 2.120236 16 H 4.106510 3.409191 2.572126 1.073940 2.127914 6 7 8 9 10 6 C 0.000000 7 H 2.573025 0.000000 8 H 3.339413 2.425736 0.000000 9 H 2.106600 3.727777 3.136787 0.000000 10 H 1.074221 2.977920 4.020338 3.047829 0.000000 11 H 1.073914 2.554328 3.727852 2.425745 1.808429 12 H 2.417482 1.808428 3.047830 4.020336 2.191365 13 H 4.106511 4.247506 2.425107 3.726409 4.443774 14 H 3.468820 3.762692 3.047880 4.020998 3.372429 15 H 2.709113 4.445183 4.020993 3.047881 2.562840 16 H 3.376608 4.955754 3.726340 2.425102 3.762345 11 12 13 14 15 11 H 0.000000 12 H 2.977877 0.000000 13 H 4.955790 3.762358 0.000000 14 H 4.445125 2.562847 1.808692 0.000000 15 H 3.762697 3.372563 2.977821 2.192953 0.000000 16 H 4.247507 4.443838 2.551891 2.977863 1.808691 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 1.070199 1.206458 0.178191 2 6 0 1.390077 -0.000047 -0.413697 3 6 0 1.070253 -1.206429 0.178390 4 6 0 -1.070303 -1.206398 0.178352 5 6 0 -1.390077 0.000017 -0.413698 6 6 0 -1.070149 1.206487 0.178230 7 1 0 1.277195 2.123851 -0.340299 8 1 0 1.568394 -0.000166 -1.475178 9 1 0 -1.568393 -0.000059 -1.475179 10 1 0 -1.095641 1.281207 1.249545 11 1 0 -1.277133 2.123912 -0.340211 12 1 0 1.095724 1.281228 1.249502 13 1 0 1.275913 -2.123654 -0.340984 14 1 0 1.096436 -1.281618 1.249654 15 1 0 -1.096517 -1.281632 1.249611 16 1 0 -1.275978 -2.123595 -0.341067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348761 3.7574320 2.3794747 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 228.8169240572 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) = -231.602802123 A.U. after 11 cycles Convg = 0.7862D-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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.27D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.61D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.00D-13 3.13D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 9.94D-14 9.98D-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= 7.60D-02 1.40D-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= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09234 -1.03912 -0.94465 -0.87858 Alpha occ. eigenvalues -- -0.77581 -0.72506 -0.66470 -0.62741 -0.61206 Alpha occ. eigenvalues -- -0.56352 -0.54063 -0.52290 -0.50446 -0.48511 Alpha occ. eigenvalues -- -0.47664 -0.31340 -0.29219 Alpha virt. eigenvalues -- 0.14571 0.17055 0.26439 0.28748 0.30576 Alpha virt. eigenvalues -- 0.31829 0.34067 0.35700 0.37652 0.38693 Alpha virt. eigenvalues -- 0.38922 0.42533 0.43030 0.48112 0.53557 Alpha virt. eigenvalues -- 0.59317 0.63309 0.84100 0.87180 0.96811 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00482 1.01018 1.07041 Alpha virt. eigenvalues -- 1.08298 1.09478 1.12981 1.16173 1.18654 Alpha virt. eigenvalues -- 1.25685 1.25792 1.31751 1.32584 1.32654 Alpha virt. eigenvalues -- 1.36840 1.37305 1.37358 1.40826 1.41334 Alpha virt. eigenvalues -- 1.43865 1.46698 1.47396 1.61225 1.78570 Alpha virt. eigenvalues -- 1.84877 1.86630 1.97388 2.11040 2.63428 Alpha virt. eigenvalues -- 2.69511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341845 0.439149 -0.105748 -0.020000 -0.032938 0.081337 2 C 0.439149 5.281837 0.439278 -0.032939 -0.085873 -0.032938 3 C -0.105748 0.439278 5.341877 0.081143 -0.032938 -0.020000 4 C -0.020000 -0.032939 0.081143 5.341878 0.439279 -0.105749 5 C -0.032938 -0.085873 -0.032938 0.439279 5.281837 0.439149 6 C 0.081337 -0.032938 -0.020000 -0.105749 0.439149 5.341844 7 H 0.392457 -0.044221 0.003244 0.000120 0.000416 -0.009465 8 H -0.043459 0.407766 -0.043464 0.000475 -0.000295 0.000468 9 H 0.000468 -0.000295 0.000476 -0.043463 0.407766 -0.043459 10 H -0.016305 -0.000075 0.000333 0.000916 -0.054321 0.395191 11 H -0.009466 0.000416 0.000120 0.003244 -0.044220 0.392457 12 H 0.395190 -0.054320 0.000916 0.000333 -0.000075 -0.016305 13 H 0.003247 -0.044280 0.392462 -0.009479 0.000419 0.000120 14 H 0.000911 -0.054268 0.395201 -0.016246 -0.000078 0.000330 15 H 0.000329 -0.000078 -0.016246 0.395201 -0.054267 0.000911 16 H 0.000120 0.000419 -0.009478 0.392462 -0.044281 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043459 0.000468 -0.016305 -0.009466 0.395190 2 C -0.044221 0.407766 -0.000295 -0.000075 0.000416 -0.054320 3 C 0.003244 -0.043464 0.000476 0.000333 0.000120 0.000916 4 C 0.000120 0.000475 -0.043463 0.000916 0.003244 0.000333 5 C 0.000416 -0.000295 0.407766 -0.054321 -0.044220 -0.000075 6 C -0.009465 0.000468 -0.043459 0.395191 0.392457 -0.016305 7 H 0.468361 -0.002370 -0.000007 0.000227 -0.000079 -0.023500 8 H -0.002370 0.469696 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469696 0.002374 -0.002370 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477498 -0.023500 -0.001578 11 H -0.000079 -0.000007 -0.002370 -0.023500 0.468360 0.000227 12 H -0.023500 0.002374 -0.000006 -0.001578 0.000227 0.477497 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001741 15 H -0.000004 -0.000006 0.002372 0.001741 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000911 0.000329 0.000120 2 C -0.044280 -0.054268 -0.000078 0.000419 3 C 0.392462 0.395201 -0.016246 -0.009478 4 C -0.009479 -0.016246 0.395201 0.392462 5 C 0.000419 -0.000078 -0.054267 -0.044281 6 C 0.000120 0.000330 0.000911 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002373 10 H -0.000004 -0.000069 0.001741 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001741 -0.000069 -0.000004 13 H 0.468378 -0.023477 0.000225 -0.000080 14 H -0.023477 0.477324 -0.001571 0.000225 15 H 0.000225 -0.001571 0.477322 -0.023477 16 H -0.000080 0.000225 -0.023477 0.468379 Mulliken atomic charges: 1 1 C -0.427140 2 C -0.219578 3 C -0.427175 4 C -0.427176 5 C -0.219578 6 C -0.427139 7 H 0.214909 8 H 0.208794 9 H 0.208794 10 H 0.217607 11 H 0.214910 12 H 0.217608 13 H 0.214938 14 H 0.217645 15 H 0.217646 16 H 0.214937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005377 2 C -0.010785 3 C 0.005407 4 C 0.005406 5 C -0.010785 6 C 0.005378 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064475 2 C -0.168722 3 C 0.064303 4 C 0.064296 5 C -0.168722 6 C 0.064481 7 H 0.004832 8 H 0.022860 9 H 0.022860 10 H 0.003627 11 H 0.004834 12 H 0.003629 13 H 0.004907 14 H 0.003716 15 H 0.003718 16 H 0.004905 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072936 2 C -0.145862 3 C 0.072926 4 C 0.072919 5 C -0.145861 6 C 0.072943 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): = 587.9117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8156 YY= -35.7155 ZZ= -36.1433 XY= 0.0001 XZ= 0.0000 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9241 YY= 3.1760 ZZ= 2.7481 XY= 0.0001 XZ= 0.0000 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0025 ZZZ= 1.4151 XYY= 0.0000 XXY= 0.0106 XXZ= -2.2620 XZZ= 0.0000 YZZ= -0.0065 YYZ= -1.4188 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3154 YYYY= -307.8205 ZZZZ= -89.1208 XXXY= 0.0009 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0081 ZZZX= 0.0000 ZZZY= -0.0021 XXYY= -116.4995 XXZZ= -76.0057 YYZZ= -68.2229 XXYZ= -0.0088 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.288169240572D+02 E-N=-9.959796579204D+02 KE= 2.312136150266D+02 Exact polarizability: 63.774 0.000 74.247 0.000 -0.002 50.327 Approx polarizability: 59.570 0.000 74.169 0.000 -0.005 47.583 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 --- -839.8328 -6.2432 -0.0009 -0.0002 0.0003 2.2334 Low frequencies --- 3.0179 155.1080 381.6424 ****** 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 -- -839.8328 155.1080 381.6424 Red. masses -- 8.4452 2.2250 5.3878 Frc consts -- 3.5095 0.0315 0.4624 IR Inten -- 1.5995 0.0000 0.0595 Raman Activ -- 26.9742 0.1953 42.2670 Depolar (P) -- 0.7500 0.7500 0.1873 Depolar (U) -- 0.8571 0.8571 0.3155 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.28 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 10 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 14 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.0981 441.7538 459.0655 Red. masses -- 4.5461 2.1405 2.1544 Frc consts -- 0.4181 0.2461 0.2675 IR Inten -- 0.0000 12.1865 0.0037 Raman Activ -- 21.1050 18.1821 1.7972 Depolar (P) -- 0.7500 0.7500 0.1151 Depolar (U) -- 0.8571 0.8571 0.2064 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 7 1 0.23 0.16 0.03 -0.04 0.00 -0.09 0.03 -0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 11 1 0.23 -0.16 -0.03 -0.04 0.00 0.09 -0.03 -0.02 -0.14 12 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.20 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 14 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 -0.18 -0.20 -0.06 15 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 7 8 9 A A A Frequencies -- 459.6103 494.0626 858.1643 Red. masses -- 1.7179 1.8144 1.4366 Frc consts -- 0.2138 0.2609 0.6233 IR Inten -- 2.7637 0.0427 0.1571 Raman Activ -- 0.6541 8.2234 5.1380 Depolar (P) -- 0.7500 0.1975 0.7305 Depolar (U) -- 0.8571 0.3299 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.03 0.05 0.08 -0.02 0.00 -0.04 0.01 2 6 -0.03 0.00 0.12 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.02 -0.09 -0.03 0.05 -0.09 -0.02 0.00 0.03 0.02 4 6 0.02 0.09 0.03 -0.05 -0.09 -0.02 0.00 0.03 0.02 5 6 -0.03 0.00 -0.12 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 -0.09 0.03 -0.05 0.08 -0.02 0.00 -0.04 0.01 7 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 -0.39 -0.03 -0.12 8 1 -0.13 0.00 0.10 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 -0.13 0.00 -0.10 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 0.09 -0.36 0.05 -0.12 0.32 -0.04 -0.20 0.07 0.00 11 1 -0.03 0.04 0.28 0.01 -0.03 -0.25 0.39 -0.03 -0.12 12 1 0.09 0.36 -0.05 0.12 0.32 -0.04 0.20 0.07 0.00 13 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 -0.37 0.03 -0.13 14 1 0.09 -0.36 -0.05 0.12 -0.32 -0.04 0.23 -0.08 0.01 15 1 0.09 0.36 0.05 -0.12 -0.32 -0.04 -0.23 -0.08 0.01 16 1 -0.03 -0.04 0.28 0.01 0.03 -0.25 0.37 0.03 -0.13 10 11 12 A A A Frequencies -- 865.2218 871.8917 886.0075 Red. masses -- 1.2606 1.4578 1.0879 Frc consts -- 0.5560 0.6529 0.5032 IR Inten -- 15.7319 71.5531 7.5349 Raman Activ -- 1.1274 6.2532 0.6378 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.04 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.27 0.06 0.05 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.01 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 -0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.38 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 11 1 0.27 0.06 0.05 -0.38 -0.01 0.04 0.37 -0.07 -0.20 12 1 -0.38 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 13 1 0.30 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 14 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 15 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 16 1 -0.30 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.1066 1085.1391 1105.9146 Red. masses -- 1.2293 1.0425 1.8269 Frc consts -- 0.6972 0.7233 1.3165 IR Inten -- 0.0001 0.0000 2.6322 Raman Activ -- 0.7732 3.8173 7.0911 Depolar (P) -- 0.7500 0.7500 0.0499 Depolar (U) -- 0.8571 0.8571 0.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 -0.27 -0.11 -0.19 0.25 -0.16 -0.14 -0.18 -0.20 -0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 11 1 -0.27 0.11 0.19 0.25 0.16 0.14 0.18 -0.20 -0.23 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 15 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 16 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2065 1131.1761 1160.5995 Red. masses -- 1.0768 1.9119 1.2593 Frc consts -- 0.7947 1.4414 0.9994 IR Inten -- 0.2035 26.5813 0.1534 Raman Activ -- 0.0002 0.1139 19.3494 Depolar (P) -- 0.7499 0.7500 0.3188 Depolar (U) -- 0.8571 0.8571 0.4835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 11 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 14 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 15 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.4959 1188.0735 1197.9686 Red. masses -- 1.2216 1.2195 1.2364 Frc consts -- 0.9727 1.0142 1.0455 IR Inten -- 31.4779 0.0000 0.0005 Raman Activ -- 2.9755 5.4529 6.9453 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2620 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 0.02 0.03 0.06 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 -0.33 -0.05 -0.04 14 1 0.09 -0.02 0.03 0.38 -0.02 0.03 -0.37 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.37 0.02 0.00 16 1 -0.35 0.07 0.02 0.03 -0.06 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.2961 1396.6412 1403.0951 Red. masses -- 1.2708 1.4486 2.0925 Frc consts -- 1.1113 1.6648 2.4271 IR Inten -- 20.3172 3.5358 2.1031 Raman Activ -- 3.2403 7.0326 2.6079 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.13 -0.05 -0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 11 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 12 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 15 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 16 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6412 1423.7418 1583.1242 Red. masses -- 1.8757 1.3463 1.3351 Frc consts -- 2.2210 1.6079 1.9715 IR Inten -- 0.1063 0.0000 10.4346 Raman Activ -- 9.9320 8.8873 0.0178 Depolar (P) -- 0.0504 0.7500 0.7498 Depolar (U) -- 0.0960 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 11 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.8355 1671.4781 1687.0958 Red. masses -- 1.1980 1.2692 1.4304 Frc consts -- 1.8066 2.0893 2.3988 IR Inten -- 0.0000 0.5775 2.1461 Raman Activ -- 9.3543 3.5388 20.1907 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.02 0.03 0.00 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 -0.01 -0.08 0.01 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.01 0.09 -0.04 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.01 -0.08 0.01 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.03 0.00 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.06 0.02 -0.05 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.21 0.02 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.21 0.02 10 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.04 -0.11 0.01 11 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 0.02 -0.05 12 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.04 -0.11 0.01 13 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.04 -0.15 0.41 14 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.11 -0.46 -0.08 15 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.11 -0.46 -0.08 16 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.04 -0.15 0.41 31 32 33 A A A Frequencies -- 1687.2155 1747.7387 3302.1461 Red. masses -- 1.2977 2.8579 1.0709 Frc consts -- 2.1765 5.1435 6.8802 IR Inten -- 6.3644 0.0000 0.3978 Raman Activ -- 13.7725 22.3867 20.6784 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.04 -0.02 0.12 0.03 0.00 0.02 0.00 2 6 -0.02 0.05 0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.01 0.02 -0.02 0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 -0.01 0.02 -0.02 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.05 0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.09 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.02 0.17 0.42 -0.01 0.00 -0.20 -0.04 -0.20 0.12 8 1 0.00 -0.11 0.03 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 -0.11 0.03 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 -0.10 0.44 -0.08 -0.02 0.30 -0.08 0.00 0.01 0.16 11 1 -0.02 0.17 0.42 -0.01 0.00 0.20 -0.04 0.20 -0.12 12 1 0.10 0.44 -0.08 -0.02 -0.30 0.08 0.00 -0.01 -0.16 13 1 -0.04 -0.10 0.17 0.01 0.00 0.20 -0.05 0.23 0.14 14 1 0.01 -0.13 -0.03 0.01 -0.30 -0.08 0.00 0.01 -0.21 15 1 -0.01 -0.13 -0.03 0.01 0.30 0.08 0.00 -0.01 0.21 16 1 0.04 -0.10 0.17 0.01 0.00 -0.20 -0.05 -0.23 -0.14 34 35 36 A A A Frequencies -- 3303.0465 3307.4288 3309.1568 Red. masses -- 1.0590 1.0815 1.0754 Frc consts -- 6.8073 6.9707 6.9380 IR Inten -- 0.0027 27.4179 31.1221 Raman Activ -- 27.0100 77.5380 2.2004 Depolar (P) -- 0.7500 0.7017 0.7500 Depolar (U) -- 0.8571 0.8247 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 -0.06 -0.27 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 8 1 0.01 0.00 -0.03 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.01 0.00 0.03 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 0.02 0.35 11 1 -0.06 0.27 -0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 12 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 -0.03 0.17 0.10 14 1 0.00 -0.02 0.38 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.38 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 0.05 0.25 0.15 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.6556 3324.7970 3379.9221 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8462 6.9326 7.5052 IR Inten -- 31.0071 1.0857 0.0000 Raman Activ -- 0.3207 362.0869 23.4514 Depolar (P) -- 0.6398 0.0784 0.7500 Depolar (U) -- 0.7804 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.06 0.26 -0.15 0.07 0.34 -0.19 8 1 0.00 0.00 -0.01 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 11 1 0.06 -0.29 0.17 -0.06 0.26 -0.15 0.07 -0.34 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 14 1 0.00 -0.02 0.37 0.00 -0.02 0.35 0.00 -0.03 0.31 15 1 0.00 -0.02 0.37 0.00 -0.02 0.35 0.00 0.03 -0.31 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3384.0219 3396.9738 3403.7977 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5217 7.5737 7.6035 IR Inten -- 1.5749 12.5113 40.1480 Raman Activ -- 36.1329 92.1859 97.5204 Depolar (P) -- 0.7500 0.7500 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 12 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 -0.32 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 14 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 0.32 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 ------------------- - 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 -- 397.96924 480.31240 758.46204 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18033 0.11420 Rotational constants (GHZ): 4.53488 3.75743 2.37947 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.2 (Joules/Mol) 95.30119 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.17 549.10 568.46 635.58 660.49 (Kelvin) 661.28 710.84 1234.71 1244.86 1254.46 1274.77 1411.59 1561.27 1591.16 1610.29 1627.51 1669.84 1672.57 1709.37 1723.61 1752.85 2009.45 2018.74 2039.67 2048.44 2277.76 2301.80 2404.88 2427.35 2427.52 2514.60 4751.05 4752.34 4758.65 4761.13 4773.36 4783.64 4862.95 4868.85 4887.48 4897.30 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123025 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.565 74.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.057 15.603 8.947 Vibration 1 0.620 1.897 2.609 Vibration 2 0.751 1.509 1.033 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258573D-56 -56.587418 -130.297344 Total V=0 0.185678D+14 13.268760 30.552449 Vib (Bot) 0.649060D-69 -69.187715 -159.310601 Vib (Bot) 1 0.130532D+01 0.115717 0.266447 Vib (Bot) 2 0.473212D+00 -0.324944 -0.748212 Vib (Bot) 3 0.452732D+00 -0.344159 -0.792455 Vib (Bot) 4 0.390782D+00 -0.408065 -0.939604 Vib (Bot) 5 0.370796D+00 -0.430865 -0.992104 Vib (Bot) 6 0.370189D+00 -0.431576 -0.993740 Vib (Bot) 7 0.334405D+00 -0.475727 -1.095401 Vib (V=0) 0.466082D+01 0.668463 1.539192 Vib (V=0) 1 0.189780D+01 0.278251 0.640698 Vib (V=0) 2 0.118843D+01 0.074972 0.172629 Vib (V=0) 3 0.117451D+01 0.069857 0.160853 Vib (V=0) 4 0.113460D+01 0.054841 0.126276 Vib (V=0) 5 0.112249D+01 0.050181 0.115546 Vib (V=0) 6 0.112213D+01 0.050041 0.115225 Vib (V=0) 7 0.110152D+01 0.041993 0.096692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136301D+06 5.134500 11.822623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030684 0.000026331 -0.000059602 2 6 -0.000028529 -0.000006337 0.000021547 3 6 0.000038525 -0.000025585 0.000062651 4 6 -0.000038924 -0.000025641 0.000062617 5 6 0.000028749 -0.000006424 0.000021438 6 6 -0.000030460 0.000026244 -0.000059616 7 1 0.000031023 0.000010893 0.000031617 8 1 0.000045764 0.000003923 0.000019637 9 1 -0.000045742 0.000003872 0.000019598 10 1 0.000014703 -0.000010232 -0.000021546 11 1 -0.000031463 0.000010645 0.000032020 12 1 -0.000014384 -0.000010645 -0.000021498 13 1 -0.000036091 -0.000012170 -0.000042777 14 1 0.000031579 0.000013556 -0.000011538 15 1 -0.000031752 0.000013850 -0.000011512 16 1 0.000036317 -0.000012281 -0.000043034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062651 RMS 0.000030678 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 --- -0.29479 0.00199 0.01293 0.01325 0.01568 Eigenvalues --- 0.01641 0.02292 0.02717 0.03239 0.03724 Eigenvalues --- 0.04338 0.04491 0.04585 0.05868 0.06304 Eigenvalues --- 0.08684 0.08961 0.09425 0.10102 0.10704 Eigenvalues --- 0.12067 0.17015 0.17212 0.18883 0.19088 Eigenvalues --- 0.19179 0.25779 0.26394 0.32083 0.34750 Eigenvalues --- 0.46102 0.54460 0.68672 0.70931 0.88239 Eigenvalues --- 1.02238 1.02870 1.04584 1.12941 1.25076 Eigenvalues --- 1.26058 1.39788 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: X3 X4 X6 X1 Y5 1 0.48031 -0.48031 0.48024 -0.48024 0.13591 Y2 Y1 Y6 Y4 Y3 1 0.13591 -0.06809 -0.06808 -0.06790 -0.06789 Angle between quadratic step and forces= 51.17 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000026 0.000047 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.02238 0.00003 0.00000 0.00036 0.00036 -2.02203 Y1 2.27987 0.00003 0.00000 -0.00021 -0.00023 2.27964 Z1 -0.33673 -0.00006 0.00000 -0.00038 -0.00034 -0.33707 X2 -2.62687 -0.00003 0.00000 0.00053 0.00053 -2.62634 Y2 -0.00009 -0.00001 0.00000 0.00006 0.00003 -0.00006 Z2 0.78177 0.00002 0.00000 0.00040 0.00044 0.78222 X3 -2.02249 0.00004 0.00000 0.00053 0.00053 -2.02196 Y3 -2.27982 -0.00003 0.00000 0.00000 -0.00003 -2.27985 Z3 -0.33711 0.00006 0.00000 0.00025 0.00029 -0.33682 X4 2.02258 -0.00004 0.00000 -0.00054 -0.00054 2.02204 Y4 -2.27976 -0.00003 0.00000 0.00002 -0.00001 -2.27977 Z4 -0.33704 0.00006 0.00000 0.00017 0.00022 -0.33682 X5 2.62686 0.00003 0.00000 -0.00053 -0.00053 2.62634 Y5 0.00003 -0.00001 0.00000 0.00004 0.00001 0.00004 Z5 0.78178 0.00002 0.00000 0.00039 0.00044 0.78222 X6 2.02229 -0.00003 0.00000 -0.00035 -0.00035 2.02194 Y6 2.27993 0.00003 0.00000 -0.00019 -0.00021 2.27972 Z6 -0.33681 -0.00006 0.00000 -0.00031 -0.00026 -0.33707 X7 -2.41355 0.00003 0.00000 0.00170 0.00170 -2.41184 Y7 4.01350 0.00001 0.00000 -0.00001 -0.00003 4.01346 Z7 0.64307 0.00003 0.00000 -0.00012 -0.00007 0.64300 X8 -2.96383 0.00005 0.00000 0.00250 0.00250 -2.96133 Y8 -0.00031 0.00000 0.00000 0.00039 0.00036 0.00005 Z8 2.78768 0.00002 0.00000 0.00076 0.00080 2.78849 X9 2.96383 -0.00005 0.00000 -0.00250 -0.00250 2.96134 Y9 -0.00011 0.00000 0.00000 0.00030 0.00027 0.00016 Z9 2.78768 0.00002 0.00000 0.00075 0.00080 2.78849 X10 2.07046 0.00001 0.00000 0.00087 0.00087 2.07133 Y10 2.42113 -0.00001 0.00000 -0.00049 -0.00051 2.42062 Z10 -2.36130 -0.00002 0.00000 -0.00035 -0.00031 -2.36160 X11 2.41343 -0.00003 0.00000 -0.00174 -0.00174 2.41169 Y11 4.01361 0.00001 0.00000 -0.00003 -0.00006 4.01355 Z11 0.64291 0.00003 0.00000 0.00005 0.00010 0.64300 X12 -2.07062 -0.00001 0.00000 -0.00080 -0.00080 -2.07142 Y12 2.42117 -0.00001 0.00000 -0.00060 -0.00063 2.42054 Z12 -2.36122 -0.00002 0.00000 -0.00043 -0.00039 -2.36160 X13 -2.41113 -0.00004 0.00000 -0.00057 -0.00057 -2.41169 Y13 -4.01312 -0.00001 0.00000 -0.00043 -0.00045 -4.01358 Z13 0.64437 -0.00004 0.00000 -0.00097 -0.00092 0.64345 X14 -2.07196 0.00003 0.00000 0.00064 0.00064 -2.07133 Y14 -2.42191 0.00001 0.00000 0.00096 0.00093 -2.42097 Z14 -2.36150 -0.00001 0.00000 0.00012 0.00017 -2.36134 X15 2.07212 -0.00003 0.00000 -0.00070 -0.00070 2.07142 Y15 -2.42193 0.00001 0.00000 0.00106 0.00104 -2.42090 Z15 -2.36142 -0.00001 0.00000 0.00004 0.00009 -2.36134 X16 2.41125 0.00004 0.00000 0.00060 0.00060 2.41185 Y16 -4.01301 -0.00001 0.00000 -0.00045 -0.00048 -4.01349 Z16 0.64452 -0.00004 0.00000 -0.00112 -0.00108 0.64345 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002500 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-3.677165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-278|Freq|RHF|3-21G|C6H10|KEN10|26-Oct-2012|0||# freq rhf /3-21g scrf=check geom=connectivity||Title Card Required||0,1|C,-1.070 19867,1.2064577,-0.17819064|C,-1.39007732,-0.00004684,0.41369683|C,-1. 07025328,-1.20642908,-0.17839036|C,1.07030301,-1.20639824,-0.17835186| C,1.39007663,0.00001656,0.41369802|C,1.07014935,1.20648748,-0.17822965 |H,-1.27719521,2.12385145,0.34029939|H,-1.56839362,-0.00016579,1.47517 812|H,1.56839307,-0.00005945,1.47517929|H,1.09564128,1.28120725,-1.249 54511|H,1.27713305,2.12391211,0.34021083|H,-1.09572418,1.28122827,-1.2 4950165|H,-1.27591255,-2.1236539,0.34098405|H,-1.09643594,-1.28161835, -1.24965404|H,1.09651728,-1.28163248,-1.24961148|H,1.27597843,-2.12359 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 15:14:09 2012.