Entering Link 1 = C:\G09W\l1.exe PID= 3940. 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 03-Dec-2012 ****************************************** %mem=250MB --------------------------------------------- # 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 0.19433 1.09038 0.78826 C -0.4445 -0.1233 1.42079 C 0.19433 -0.99299 2.17366 C 0.19433 -0.99299 -2.17366 C -0.4445 -0.1233 -1.42079 C 0.19433 1.09038 -0.78826 H -0.32574 1.97727 1.13598 H -1.49719 -0.25201 1.24153 H -1.49719 -0.25201 -1.24153 H 1.21758 1.16665 -1.13524 H -0.32574 1.97727 -1.13598 H 1.21758 1.16665 1.13524 H -0.3047 -1.83527 2.61365 H 1.24507 -0.90119 2.37901 H 1.24507 -0.90119 -2.37901 H -0.3047 -1.83527 -2.61365 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 0.194330 1.090377 0.788258 2 6 0 -0.444496 -0.123300 1.420791 3 6 0 0.194330 -0.992986 2.173659 4 6 0 0.194330 -0.992986 -2.173659 5 6 0 -0.444496 -0.123300 -1.420791 6 6 0 0.194330 1.090377 -0.788258 7 1 0 -0.325742 1.977268 1.135983 8 1 0 -1.497192 -0.252006 1.241530 9 1 0 -1.497192 -0.252006 -1.241530 10 1 0 1.217576 1.166649 -1.135237 11 1 0 -0.325742 1.977268 -1.135983 12 1 0 1.217576 1.166649 1.135237 13 1 0 -0.304696 -1.835271 2.613653 14 1 0 1.245067 -0.901186 2.379006 15 1 0 1.245067 -0.901186 -2.379006 16 1 0 -0.304696 -1.835271 -2.613653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510367 0.000000 3 C 2.501947 1.315775 0.000000 4 C 3.621236 3.752935 4.347318 0.000000 5 C 2.600194 2.841582 3.752935 1.315775 0.000000 6 C 1.576516 2.600194 3.621236 2.501947 1.510367 7 H 1.085340 2.123112 3.188990 4.477345 3.311130 8 H 2.206512 1.075578 2.068614 3.882501 2.865779 9 H 2.963660 2.865779 3.882501 2.068614 1.075578 10 H 2.180065 3.310548 4.081648 2.605643 2.123203 11 H 2.181686 3.311130 4.477345 3.188990 2.123112 12 H 1.083164 2.123203 2.605643 4.081648 3.310548 13 H 3.484323 2.091246 1.073343 4.886392 4.384875 14 H 2.756964 2.092345 1.074543 4.673247 4.230625 15 H 3.886121 4.230625 4.673247 1.074543 2.092345 16 H 4.514581 4.384875 4.886392 1.073343 2.091246 6 7 8 9 10 6 C 0.000000 7 H 2.181686 0.000000 8 H 2.963660 2.520535 0.000000 9 H 2.206512 3.463311 2.483060 0.000000 10 H 1.083164 2.863106 3.877057 3.064938 0.000000 11 H 1.085340 2.271966 3.463311 2.520535 1.743254 12 H 2.180065 1.743254 3.064938 3.877057 2.270474 13 H 4.514581 4.088937 2.410705 4.334883 5.038156 14 H 3.886121 3.506857 3.038959 4.587995 4.077573 15 H 2.756964 4.807087 4.587995 3.038959 2.413226 16 H 3.484323 5.347492 4.334883 2.410705 3.676214 11 12 13 14 15 11 H 0.000000 12 H 2.863106 0.000000 13 H 5.347492 3.676214 0.000000 14 H 4.807087 2.413226 1.824648 0.000000 15 H 3.506857 4.077573 5.310454 4.758012 0.000000 16 H 4.088937 5.038156 5.227306 5.310454 1.824648 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194330 1.090377 0.788258 2 6 0 -0.444496 -0.123300 1.420791 3 6 0 0.194330 -0.992986 2.173659 4 6 0 0.194330 -0.992986 -2.173659 5 6 0 -0.444496 -0.123300 -1.420791 6 6 0 0.194330 1.090377 -0.788258 7 1 0 -0.325742 1.977268 1.135983 8 1 0 -1.497192 -0.252006 1.241530 9 1 0 -1.497192 -0.252006 -1.241530 10 1 0 1.217576 1.166649 -1.135237 11 1 0 -0.325742 1.977268 -1.135983 12 1 0 1.217576 1.166649 1.135237 13 1 0 -0.304696 -1.835271 2.613653 14 1 0 1.245067 -0.901186 2.379006 15 1 0 1.245067 -0.901186 -2.379006 16 1 0 -0.304696 -1.835271 -2.613653 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579763 2.2199041 1.7912395 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 218.6106041662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.683025494 A.U. after 11 cycles Convg = 0.5649D-08 -V/T = 2.0018 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=4652591. 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= 1.60D+01 1.93D+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= 7.35D-01 1.82D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.20D-01 1.53D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.78D-03 1.02D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.16D-04 4.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-05 1.35D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.18D-07 1.27D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.00D-08 4.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.13D-09 7.15D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.25D-11 6.85D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-13 1.22D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.47D-02 3.87D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.51D-03 1.12D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.38D-05 1.38D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 3.11D-07 8.37D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.38D-09 6.53D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.78D-11 5.87D-07. 18 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.41D-13 6.74D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.02D-15 3.83D-09. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 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 -- -11.17055 -11.16997 -11.16893 -11.16854 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09483 -1.04825 -0.97382 -0.86742 Alpha occ. eigenvalues -- -0.77447 -0.73385 -0.65966 -0.62208 -0.60856 Alpha occ. eigenvalues -- -0.58588 -0.56073 -0.52188 -0.49432 -0.48284 Alpha occ. eigenvalues -- -0.45684 -0.35929 -0.35723 Alpha virt. eigenvalues -- 0.18070 0.20812 0.27381 0.27747 0.30855 Alpha virt. eigenvalues -- 0.31410 0.33358 0.33516 0.35618 0.38017 Alpha virt. eigenvalues -- 0.41245 0.43387 0.45778 0.46629 0.58429 Alpha virt. eigenvalues -- 0.58882 0.63458 0.84358 0.93004 0.94798 Alpha virt. eigenvalues -- 0.95185 0.97835 1.01089 1.01894 1.08044 Alpha virt. eigenvalues -- 1.08248 1.08917 1.10396 1.12357 1.13130 Alpha virt. eigenvalues -- 1.17545 1.20614 1.27065 1.31017 1.32944 Alpha virt. eigenvalues -- 1.34753 1.35952 1.37635 1.40341 1.41664 Alpha virt. eigenvalues -- 1.42751 1.46248 1.59601 1.69084 1.69387 Alpha virt. eigenvalues -- 1.76525 1.91980 1.96148 2.14992 2.23595 Alpha virt. eigenvalues -- 2.65460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449469 0.272929 -0.080410 0.001359 -0.065218 0.219800 2 C 0.272929 5.264787 0.549236 0.000062 -0.015073 -0.065218 3 C -0.080410 0.549236 5.188407 -0.000239 0.000062 0.001359 4 C 0.001359 0.000062 -0.000239 5.188407 0.549236 -0.080410 5 C -0.065218 -0.015073 0.000062 0.549236 5.264787 0.272929 6 C 0.219800 -0.065218 0.001359 -0.080410 0.272929 5.449469 7 H 0.386927 -0.050418 0.001019 -0.000034 0.002738 -0.045248 8 H -0.040176 0.399252 -0.040898 -0.000010 0.000224 -0.000010 9 H -0.000010 0.000224 -0.000010 -0.040898 0.399252 -0.040176 10 H -0.038784 0.002639 -0.000008 0.001158 -0.051274 0.394194 11 H -0.045248 0.002738 -0.000034 0.001019 -0.050418 0.386927 12 H 0.394194 -0.051274 0.001158 -0.000008 0.002639 -0.038784 13 H 0.002690 -0.051125 0.395922 0.000005 0.000013 -0.000067 14 H -0.001792 -0.055169 0.400198 -0.000006 0.000023 0.000012 15 H 0.000012 0.000023 -0.000006 0.400198 -0.055169 -0.001792 16 H -0.000067 0.000013 0.000005 0.395922 -0.051125 0.002690 7 8 9 10 11 12 1 C 0.386927 -0.040176 -0.000010 -0.038784 -0.045248 0.394194 2 C -0.050418 0.399252 0.000224 0.002639 0.002738 -0.051274 3 C 0.001019 -0.040898 -0.000010 -0.000008 -0.000034 0.001158 4 C -0.000034 -0.000010 -0.040898 0.001158 0.001019 -0.000008 5 C 0.002738 0.000224 0.399252 -0.051274 -0.050418 0.002639 6 C -0.045248 -0.000010 -0.040176 0.394194 0.386927 -0.038784 7 H 0.508884 -0.000619 0.000061 0.001908 -0.003620 -0.024111 8 H -0.000619 0.460029 0.001108 -0.000007 0.000061 0.002229 9 H 0.000061 0.001108 0.460029 0.002229 -0.000619 -0.000007 10 H 0.001908 -0.000007 0.002229 0.491307 -0.024111 -0.004434 11 H -0.003620 0.000061 -0.000619 -0.024111 0.508884 0.001908 12 H -0.024111 0.002229 -0.000007 -0.004434 0.001908 0.491307 13 H -0.000069 -0.002060 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002468 15 H -0.000001 0.000001 0.002321 0.002468 0.000068 -0.000005 16 H 0.000001 -0.000002 -0.002060 0.000068 -0.000069 0.000001 13 14 15 16 1 C 0.002690 -0.001792 0.000012 -0.000067 2 C -0.051125 -0.055169 0.000023 0.000013 3 C 0.395922 0.400198 -0.000006 0.000005 4 C 0.000005 -0.000006 0.400198 0.395922 5 C 0.000013 0.000023 -0.055169 -0.051125 6 C -0.000067 0.000012 -0.001792 0.002690 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002060 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002060 10 H 0.000001 -0.000005 0.002468 0.000068 11 H 0.000001 -0.000001 0.000068 -0.000069 12 H 0.000068 0.002468 -0.000005 0.000001 13 H 0.467945 -0.021773 0.000000 0.000000 14 H -0.021773 0.470764 0.000000 0.000000 15 H 0.000000 0.000000 0.470764 -0.021773 16 H 0.000000 0.000000 -0.021773 0.467945 Mulliken atomic charges: 1 1 C -0.455675 2 C -0.203626 3 C -0.415761 4 C -0.415761 5 C -0.203626 6 C -0.455675 7 H 0.222514 8 H 0.218557 9 H 0.218557 10 H 0.222649 11 H 0.222514 12 H 0.222649 13 H 0.208453 14 H 0.202890 15 H 0.202890 16 H 0.208453 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010512 2 C 0.014930 3 C -0.004418 4 C -0.004418 5 C 0.014930 6 C -0.010512 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103254 2 C 0.011451 3 C -0.131577 4 C -0.131577 5 C 0.011451 6 C 0.103254 7 H -0.038978 8 H 0.018206 9 H 0.018206 10 H -0.029427 11 H -0.038978 12 H -0.029427 13 H 0.032154 14 H 0.034916 15 H 0.034916 16 H 0.032154 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034850 2 C 0.029657 3 C -0.064507 4 C -0.064507 5 C 0.029657 6 C 0.034850 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): = 733.3241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0659 Y= 0.3588 Z= 0.0000 Tot= 0.3648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4213 YY= -38.3382 ZZ= -41.5585 XY= 0.4724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3514 YY= 0.4344 ZZ= -2.7858 XY= 0.4724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4845 YYY= 0.6961 ZZZ= 0.0000 XYY= -1.9193 XXY= -0.5456 XXZ= 0.0000 XZZ= 4.2029 YZZ= -7.8913 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.2357 YYYY= -255.8573 ZZZZ= -702.5171 XXXY= -3.5846 XXXZ= 0.0000 YYYX= -4.4093 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6001 XXZZ= -119.0004 YYZZ= -137.1975 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7048 N-N= 2.186106041662D+02 E-N=-9.754756798600D+02 KE= 2.312653745273D+02 Symmetry A' KE= 1.162286725877D+02 Symmetry A" KE= 1.150367019396D+02 Exact polarizability: 52.241 -3.988 59.318 0.000 0.000 56.991 Approx polarizability: 49.045 -5.534 50.213 0.000 0.000 41.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -154.7240 -1.7428 -0.0078 -0.0007 0.0063 0.0848 Low frequencies --- 1.6565 78.1478 111.3752 ****** 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 -- -154.7240 78.1478 111.3752 Red. masses -- 1.7040 3.1342 2.3609 Frc consts -- 0.0240 0.0113 0.0173 IR Inten -- 0.1073 0.0349 0.0886 Raman Activ -- 4.2917 14.1693 3.8637 Depolar (P) -- 0.7500 0.7259 0.7500 Depolar (U) -- 0.8571 0.8412 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.02 0.02 -0.07 0.00 -0.07 0.09 0.04 2 6 -0.02 0.07 0.04 0.02 -0.05 0.04 -0.06 0.12 0.10 3 6 -0.08 -0.02 -0.01 -0.03 0.11 0.27 0.02 -0.03 -0.13 4 6 0.08 0.02 -0.01 -0.03 0.11 -0.27 -0.02 0.03 -0.13 5 6 0.02 -0.07 0.04 0.02 -0.05 -0.04 0.06 -0.12 0.10 6 6 -0.13 0.04 -0.02 0.02 -0.07 0.00 0.07 -0.09 0.04 7 1 0.39 0.06 0.11 0.02 -0.07 -0.01 -0.14 0.10 -0.10 8 1 -0.05 0.23 0.13 0.05 -0.15 -0.10 -0.12 0.24 0.32 9 1 0.05 -0.23 0.13 0.05 -0.15 0.10 0.12 -0.24 0.32 10 1 -0.21 0.29 -0.18 0.02 -0.06 0.00 0.10 -0.17 0.12 11 1 -0.39 -0.06 0.11 0.02 -0.07 0.01 0.14 -0.10 -0.10 12 1 0.21 -0.29 -0.18 0.02 -0.06 0.00 -0.10 0.17 0.12 13 1 -0.16 0.05 0.04 -0.04 0.14 0.32 0.03 -0.02 -0.11 14 1 -0.04 -0.17 -0.11 -0.07 0.22 0.42 0.07 -0.15 -0.36 15 1 0.04 0.17 -0.11 -0.07 0.22 -0.42 -0.07 0.15 -0.36 16 1 0.16 -0.05 0.04 -0.04 0.14 -0.32 -0.03 0.02 -0.11 4 5 6 A' A" A' Frequencies -- 277.8456 419.0355 449.1841 Red. masses -- 1.9830 2.0735 2.1826 Frc consts -- 0.0902 0.2145 0.2595 IR Inten -- 0.0109 5.3338 0.5415 Raman Activ -- 9.6920 1.5951 4.4120 Depolar (P) -- 0.7499 0.7500 0.1401 Depolar (U) -- 0.8571 0.8571 0.2457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 0.06 0.11 0.04 -0.03 0.10 0.03 2 6 -0.05 0.05 0.18 0.14 0.08 -0.01 0.12 0.02 0.08 3 6 0.06 -0.01 0.03 -0.05 -0.05 0.00 -0.04 -0.12 0.07 4 6 0.06 -0.01 -0.03 0.05 0.05 0.00 -0.04 -0.12 -0.07 5 6 -0.05 0.05 -0.18 -0.14 -0.08 -0.01 0.12 0.02 -0.08 6 6 -0.02 -0.05 -0.01 -0.06 -0.11 0.04 -0.03 0.10 -0.03 7 1 0.06 0.01 -0.02 -0.07 0.07 -0.04 -0.25 0.00 -0.02 8 1 -0.11 0.19 0.46 0.18 0.04 -0.24 0.11 0.06 0.07 9 1 -0.11 0.19 -0.46 -0.18 -0.04 -0.24 0.11 0.06 -0.07 10 1 0.00 -0.09 0.04 -0.06 -0.28 0.00 -0.05 0.36 -0.04 11 1 0.06 0.01 0.02 0.07 -0.07 -0.04 -0.25 0.00 0.02 12 1 0.00 -0.09 -0.04 0.06 0.28 0.00 -0.05 0.36 0.04 13 1 0.08 0.08 0.22 -0.22 -0.10 -0.29 -0.26 -0.06 -0.06 14 1 0.13 -0.14 -0.29 -0.10 -0.14 0.30 -0.05 -0.34 0.20 15 1 0.13 -0.14 0.29 0.10 0.14 0.30 -0.05 -0.34 -0.20 16 1 0.08 0.08 -0.22 0.22 0.10 -0.29 -0.26 -0.06 0.06 7 8 9 A" A' A" Frequencies -- 464.7406 677.0682 773.2057 Red. masses -- 1.8338 1.4489 1.8242 Frc consts -- 0.2334 0.3913 0.6426 IR Inten -- 1.3504 9.8539 10.6930 Raman Activ -- 12.6675 14.8184 3.0306 Depolar (P) -- 0.7500 0.6303 0.7500 Depolar (U) -- 0.8571 0.7732 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.12 -0.01 -0.02 -0.06 -0.03 0.02 -0.11 2 6 -0.06 0.04 -0.03 0.05 -0.03 -0.11 -0.06 0.00 0.12 3 6 0.03 0.09 -0.07 -0.01 0.03 0.00 0.01 -0.06 0.03 4 6 -0.03 -0.09 -0.07 -0.01 0.03 0.00 -0.01 0.06 0.03 5 6 0.06 -0.04 -0.03 0.05 -0.03 0.11 0.06 0.00 0.12 6 6 -0.04 -0.02 0.12 -0.01 -0.02 0.06 0.03 -0.02 -0.11 7 1 0.21 0.11 0.16 -0.19 -0.13 -0.05 0.14 0.13 -0.17 8 1 0.00 -0.10 -0.26 -0.02 0.16 0.14 -0.01 -0.21 -0.04 9 1 0.00 0.10 -0.26 -0.02 0.16 -0.14 0.01 0.21 -0.04 10 1 -0.07 0.19 0.08 -0.05 0.14 -0.03 0.00 0.11 -0.17 11 1 -0.21 -0.11 0.16 -0.19 -0.13 0.05 -0.14 -0.13 -0.17 12 1 0.07 -0.19 0.08 -0.05 0.14 0.03 0.00 -0.11 -0.17 13 1 0.21 -0.12 -0.26 -0.15 0.31 0.37 0.14 -0.32 -0.32 14 1 -0.02 0.35 0.06 0.06 -0.19 -0.25 -0.05 0.11 0.25 15 1 0.02 -0.35 0.06 0.06 -0.19 0.25 0.05 -0.11 0.25 16 1 -0.21 0.12 -0.26 -0.15 0.31 -0.37 -0.14 0.32 -0.32 10 11 12 A' A' A" Frequencies -- 878.4432 894.6329 1022.8974 Red. masses -- 1.6043 1.9340 1.8028 Frc consts -- 0.7294 0.9120 1.1114 IR Inten -- 0.8404 1.6819 0.2462 Raman Activ -- 10.4749 15.6032 0.8315 Depolar (P) -- 0.2321 0.1702 0.7500 Depolar (U) -- 0.3768 0.2909 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.04 -0.11 -0.07 -0.11 0.10 0.11 0.00 2 6 -0.01 -0.07 -0.04 0.08 0.07 0.00 -0.05 -0.07 -0.01 3 6 0.01 -0.04 0.03 0.02 0.03 -0.02 -0.04 -0.07 0.03 4 6 0.01 -0.04 -0.03 0.02 0.03 0.02 0.04 0.07 0.03 5 6 -0.01 -0.07 0.04 0.08 0.07 0.00 0.05 0.07 -0.01 6 6 -0.03 0.12 -0.04 -0.11 -0.07 0.11 -0.10 -0.11 0.00 7 1 0.30 0.18 0.38 0.19 0.04 0.06 -0.02 0.08 -0.10 8 1 -0.03 -0.07 0.08 0.09 -0.05 0.02 -0.05 0.11 -0.13 9 1 -0.03 -0.07 -0.08 0.09 -0.05 -0.02 0.05 -0.11 -0.13 10 1 0.07 -0.27 0.18 0.00 -0.28 0.37 -0.11 -0.27 -0.07 11 1 0.30 0.18 -0.38 0.19 0.04 -0.06 0.02 -0.08 -0.10 12 1 0.07 -0.27 -0.18 0.00 -0.28 -0.37 0.11 0.27 -0.07 13 1 -0.02 0.09 0.23 -0.23 0.07 -0.23 0.30 -0.11 0.33 14 1 0.04 -0.10 -0.06 -0.01 -0.19 0.20 -0.01 0.25 -0.23 15 1 0.04 -0.10 0.06 -0.01 -0.19 -0.20 0.01 -0.25 -0.23 16 1 -0.02 0.09 -0.23 -0.23 0.07 0.23 -0.30 0.11 0.33 13 14 15 A" A' A" Frequencies -- 1073.5107 1077.2882 1108.4720 Red. masses -- 1.6012 3.6319 1.2345 Frc consts -- 1.0872 2.4834 0.8937 IR Inten -- 16.5530 1.5468 100.7068 Raman Activ -- 0.2933 15.7791 0.0662 Depolar (P) -- 0.7500 0.5771 0.7500 Depolar (U) -- 0.8571 0.7318 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.02 -0.05 -0.11 0.30 0.00 0.02 0.00 2 6 -0.01 -0.04 -0.04 0.06 0.05 -0.03 0.00 -0.01 -0.01 3 6 0.04 -0.02 -0.01 0.02 0.07 -0.06 -0.02 0.05 0.08 4 6 -0.04 0.02 -0.01 0.02 0.07 0.06 0.02 -0.05 0.08 5 6 0.01 0.04 -0.04 0.06 0.05 0.03 0.00 0.01 -0.01 6 6 0.06 -0.13 0.02 -0.05 -0.11 -0.30 0.00 -0.02 0.00 7 1 0.27 0.32 0.03 -0.09 -0.13 0.31 0.04 0.05 0.00 8 1 -0.01 -0.24 0.07 0.05 0.05 0.03 0.05 -0.17 -0.19 9 1 0.01 0.24 0.07 0.05 0.05 -0.03 -0.05 0.17 -0.19 10 1 0.00 0.25 -0.06 -0.03 -0.16 -0.24 0.00 0.03 0.00 11 1 -0.27 -0.32 0.03 -0.09 -0.13 -0.31 -0.04 -0.05 0.00 12 1 0.00 -0.25 -0.06 -0.03 -0.16 0.24 0.00 -0.03 0.00 13 1 -0.18 0.22 0.23 -0.27 0.26 -0.05 0.04 -0.15 -0.23 14 1 0.02 -0.17 0.10 0.00 -0.12 0.11 0.12 -0.34 -0.46 15 1 -0.02 0.17 0.10 0.00 -0.12 -0.11 -0.12 0.34 -0.46 16 1 0.18 -0.22 0.23 -0.27 0.26 0.05 -0.04 0.15 -0.23 16 17 18 A' A' A" Frequencies -- 1112.5241 1172.2296 1173.3894 Red. masses -- 1.2699 1.1743 1.3441 Frc consts -- 0.9260 0.9507 1.0903 IR Inten -- 45.5417 3.8747 5.4420 Raman Activ -- 4.0093 11.6662 0.1285 Depolar (P) -- 0.7113 0.6111 0.7500 Depolar (U) -- 0.8313 0.7586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.04 0.01 2 6 0.00 0.01 0.01 0.04 -0.03 -0.06 0.02 -0.06 -0.08 3 6 0.02 -0.06 -0.08 -0.03 0.01 0.04 -0.01 0.03 0.05 4 6 0.02 -0.06 0.08 -0.03 0.01 -0.04 0.01 -0.03 0.05 5 6 0.00 0.01 -0.01 0.04 -0.03 0.06 -0.02 0.06 -0.08 6 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.04 0.01 7 1 0.00 0.01 -0.03 -0.04 -0.07 0.12 0.03 0.05 0.04 8 1 -0.04 0.11 0.14 -0.09 0.41 0.35 -0.13 0.29 0.48 9 1 -0.04 0.11 -0.14 -0.09 0.41 -0.35 0.13 -0.29 0.48 10 1 0.01 0.02 0.03 0.03 0.01 0.12 -0.01 0.04 -0.04 11 1 0.00 0.01 0.03 -0.04 -0.07 -0.12 -0.03 -0.05 0.04 12 1 0.01 0.02 -0.03 0.03 0.01 -0.12 0.01 -0.04 -0.04 13 1 -0.05 0.18 0.30 0.16 -0.23 -0.22 0.08 -0.21 -0.29 14 1 -0.12 0.32 0.45 -0.04 0.18 0.05 -0.02 0.05 0.08 15 1 -0.12 0.32 -0.45 -0.04 0.18 -0.05 0.02 -0.05 0.08 16 1 -0.05 0.18 -0.30 0.16 -0.23 0.22 -0.08 0.21 -0.29 19 20 21 A' A" A' Frequencies -- 1195.8389 1292.2253 1403.7661 Red. masses -- 1.3040 1.8983 1.2457 Frc consts -- 1.0986 1.8677 1.4463 IR Inten -- 0.9529 2.7431 0.4052 Raman Activ -- 2.1989 0.5537 13.4951 Depolar (P) -- 0.4234 0.7500 0.4193 Depolar (U) -- 0.5949 0.8571 0.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.14 0.01 0.01 0.05 0.00 -0.03 2 6 -0.06 -0.05 -0.03 -0.10 -0.06 0.01 -0.05 -0.02 0.04 3 6 0.05 0.04 0.00 0.05 0.06 -0.02 0.02 0.03 -0.02 4 6 0.05 0.04 0.00 -0.05 -0.06 -0.02 0.02 0.03 0.02 5 6 -0.06 -0.05 0.03 0.10 0.06 0.01 -0.05 -0.02 -0.04 6 6 0.03 0.03 0.02 -0.14 -0.01 0.01 0.05 0.00 0.03 7 1 0.01 0.07 -0.15 -0.11 -0.06 -0.20 -0.16 -0.31 0.48 8 1 -0.12 -0.14 0.38 -0.11 -0.25 0.18 -0.04 -0.07 -0.02 9 1 -0.12 -0.14 -0.38 0.11 0.25 0.18 -0.04 -0.07 0.02 10 1 -0.05 -0.05 -0.26 -0.07 -0.26 0.14 0.09 0.22 0.21 11 1 0.01 0.07 0.15 0.11 0.06 -0.20 -0.16 -0.31 -0.48 12 1 -0.05 -0.05 0.26 0.07 0.26 0.14 0.09 0.22 -0.21 13 1 -0.20 0.05 -0.24 -0.25 0.14 -0.18 -0.11 0.06 -0.11 14 1 0.02 -0.21 0.24 0.03 -0.23 0.18 0.00 -0.03 0.05 15 1 0.02 -0.21 -0.24 -0.03 0.23 0.18 0.00 -0.03 -0.05 16 1 -0.20 0.05 0.24 0.25 -0.14 -0.18 -0.11 0.06 0.11 22 23 24 A" A' A" Frequencies -- 1424.7566 1456.4708 1463.3495 Red. masses -- 1.0832 1.2064 1.2814 Frc consts -- 1.2955 1.5079 1.6168 IR Inten -- 0.1055 0.8728 0.3726 Raman Activ -- 36.2562 5.5535 10.5843 Depolar (P) -- 0.7500 0.0951 0.7500 Depolar (U) -- 0.8571 0.1737 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.02 0.07 -0.03 0.00 0.01 2 6 -0.02 -0.02 0.03 -0.04 -0.04 -0.01 -0.07 -0.02 -0.01 3 6 -0.01 0.02 -0.02 0.02 0.02 0.00 0.08 -0.01 0.02 4 6 0.01 -0.02 -0.02 0.02 0.02 0.00 -0.08 0.01 0.02 5 6 0.02 0.02 0.03 -0.04 -0.04 0.01 0.07 0.02 -0.01 6 6 0.02 -0.03 0.00 0.01 -0.02 -0.07 0.03 0.00 0.01 7 1 -0.08 -0.17 0.42 0.06 0.16 -0.31 0.00 0.01 0.01 8 1 -0.01 -0.12 0.03 -0.05 0.05 -0.04 -0.07 0.49 -0.35 9 1 0.01 0.12 0.03 -0.05 0.05 0.04 0.07 -0.49 -0.35 10 1 -0.12 -0.19 -0.46 0.16 0.28 0.48 -0.02 -0.02 -0.14 11 1 0.08 0.17 0.42 0.06 0.16 0.31 0.00 -0.01 0.01 12 1 0.12 0.19 -0.46 0.16 0.28 -0.48 0.02 0.02 -0.14 13 1 -0.08 0.05 -0.06 -0.09 0.06 -0.03 -0.02 0.02 -0.02 14 1 -0.01 0.04 -0.03 0.02 -0.07 0.02 0.07 -0.24 0.18 15 1 0.01 -0.04 -0.03 0.02 -0.07 -0.02 -0.07 0.24 0.18 16 1 0.08 -0.05 -0.06 -0.09 0.06 0.03 0.02 -0.02 -0.02 25 26 27 A' A" A' Frequencies -- 1477.7042 1508.4446 1616.5068 Red. masses -- 1.2426 1.3308 1.1744 Frc consts -- 1.5987 1.7841 1.8081 IR Inten -- 0.6632 2.3503 3.0111 Raman Activ -- 24.2320 1.7681 16.1775 Depolar (P) -- 0.3146 0.7500 0.2789 Depolar (U) -- 0.4786 0.8571 0.4362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.04 -0.07 0.09 0.01 -0.01 0.02 2 6 -0.06 0.00 -0.01 0.02 -0.02 0.00 -0.02 0.06 -0.04 3 6 0.07 -0.01 0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.01 4 6 0.07 -0.01 -0.03 0.01 -0.01 -0.01 -0.02 0.01 0.01 5 6 -0.06 0.00 0.01 -0.02 0.02 0.00 -0.02 0.06 0.04 6 6 -0.01 0.00 0.02 0.04 0.07 0.09 0.01 -0.01 -0.02 7 1 -0.01 -0.01 0.04 0.10 0.21 -0.46 -0.11 -0.08 0.00 8 1 -0.06 0.48 -0.36 0.02 -0.02 0.03 -0.02 -0.18 0.11 9 1 -0.06 0.48 0.36 -0.02 0.02 0.03 -0.02 -0.18 -0.11 10 1 -0.05 -0.08 -0.10 -0.10 -0.16 -0.39 0.05 -0.02 0.11 11 1 -0.01 -0.01 -0.04 -0.10 -0.21 -0.46 -0.11 -0.08 0.00 12 1 -0.05 -0.08 0.10 0.10 0.16 -0.39 0.05 -0.02 -0.11 13 1 0.03 -0.01 0.01 -0.08 0.04 -0.03 0.41 -0.15 0.20 14 1 0.07 -0.25 0.19 -0.01 0.08 -0.08 -0.02 -0.35 0.23 15 1 0.07 -0.25 -0.19 0.01 -0.08 -0.08 -0.02 -0.35 -0.23 16 1 0.03 -0.01 -0.01 0.08 -0.04 -0.03 0.41 -0.15 -0.20 28 29 30 A" A" A' Frequencies -- 1617.1392 1645.8315 1670.5382 Red. masses -- 1.1856 1.0824 1.0906 Frc consts -- 1.8267 1.7275 1.7933 IR Inten -- 0.4745 3.9610 8.0969 Raman Activ -- 15.6095 12.6323 15.0298 Depolar (P) -- 0.7500 0.7500 0.7033 Depolar (U) -- 0.8571 0.8571 0.8258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.02 0.05 0.02 -0.03 -0.05 -0.01 2 6 0.02 -0.07 0.05 0.00 -0.01 0.01 0.00 0.01 -0.01 3 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 0.07 0.05 0.00 0.01 0.01 0.00 0.01 0.01 6 6 0.00 -0.01 -0.03 -0.02 -0.05 0.02 -0.03 -0.05 0.01 7 1 0.09 0.05 0.04 -0.43 -0.16 -0.19 0.42 0.15 0.19 8 1 0.02 0.17 -0.10 0.01 0.01 -0.02 0.00 -0.01 0.03 9 1 -0.02 -0.17 -0.10 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 10 1 0.05 0.00 0.15 -0.10 0.46 -0.15 -0.11 0.45 -0.18 11 1 -0.09 -0.05 0.04 0.43 0.16 -0.19 0.42 0.15 -0.19 12 1 -0.05 0.00 0.15 0.10 -0.46 -0.15 -0.11 0.45 0.18 13 1 -0.41 0.15 -0.21 -0.06 0.03 -0.03 0.08 -0.03 0.03 14 1 0.02 0.36 -0.23 0.01 0.05 -0.04 -0.01 -0.06 0.05 15 1 -0.02 -0.36 -0.23 -0.01 -0.05 -0.04 -0.01 -0.06 -0.05 16 1 0.41 -0.15 -0.21 0.06 -0.03 -0.03 0.08 -0.03 -0.03 31 32 33 A" A' A" Frequencies -- 1855.7310 1858.5510 3195.9160 Red. masses -- 3.9973 4.0115 1.0635 Frc consts -- 8.1105 8.1641 6.3997 IR Inten -- 5.8282 8.5210 20.4686 Raman Activ -- 13.9230 34.4332 20.7088 Depolar (P) -- 0.7500 0.0152 0.7500 Depolar (U) -- 0.8571 0.0300 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.01 -0.03 0.02 0.00 -0.04 -0.02 2 6 -0.10 0.20 -0.16 -0.10 0.20 -0.16 0.00 0.00 0.00 3 6 0.11 -0.17 0.14 0.11 -0.17 0.14 0.00 0.00 0.00 4 6 -0.11 0.17 0.14 0.11 -0.17 -0.14 0.00 0.00 0.00 5 6 0.10 -0.20 -0.16 -0.10 0.20 0.16 0.00 0.00 0.00 6 6 -0.01 0.02 0.02 0.01 -0.03 -0.02 0.00 0.04 -0.02 7 1 -0.06 -0.07 0.05 -0.04 -0.08 0.08 -0.32 0.53 0.19 8 1 -0.13 -0.23 0.12 -0.13 -0.23 0.12 0.01 0.00 0.00 9 1 0.13 0.23 0.12 -0.13 -0.23 -0.12 -0.01 0.00 0.00 10 1 -0.03 -0.08 -0.08 0.02 0.10 0.07 -0.27 -0.01 0.08 11 1 0.06 0.07 0.05 -0.04 -0.08 -0.08 0.32 -0.53 0.19 12 1 0.03 0.08 -0.08 0.02 0.10 -0.07 0.27 0.01 0.08 13 1 -0.33 -0.05 -0.05 -0.33 -0.05 -0.05 0.00 0.00 0.00 14 1 0.17 0.30 -0.16 0.17 0.29 -0.15 -0.01 0.00 0.00 15 1 -0.17 -0.30 -0.16 0.17 0.29 0.15 0.01 0.00 0.00 16 1 0.33 0.05 -0.05 -0.33 -0.05 0.05 0.00 0.00 0.00 34 35 36 A' A" A' Frequencies -- 3214.9632 3235.0747 3260.3426 Red. masses -- 1.0619 1.0979 1.1004 Frc consts -- 6.4667 6.7702 6.8920 IR Inten -- 55.0779 1.2227 22.2079 Raman Activ -- 182.8808 24.5576 95.8057 Depolar (P) -- 0.1368 0.7500 0.7097 Depolar (U) -- 0.2407 0.8571 0.8302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.06 -0.01 0.01 0.06 -0.02 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.04 -0.02 -0.06 0.01 0.01 0.06 -0.02 -0.01 7 1 0.31 -0.51 -0.19 -0.12 0.22 0.09 -0.15 0.27 0.10 8 1 -0.01 0.00 0.00 0.08 0.01 0.01 0.10 0.01 0.02 9 1 -0.01 0.00 0.00 -0.08 -0.01 0.01 0.10 0.01 -0.02 10 1 -0.32 -0.01 0.10 0.61 0.04 -0.20 -0.58 -0.04 0.19 11 1 0.31 -0.51 0.19 0.12 -0.22 0.09 -0.15 0.27 -0.10 12 1 -0.32 -0.01 -0.10 -0.61 -0.04 -0.20 -0.58 -0.04 -0.19 13 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 14 1 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 15 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 37 38 39 A" A' A" Frequencies -- 3306.4890 3309.6188 3319.9938 Red. masses -- 1.0639 1.0609 1.0903 Frc consts -- 6.8530 6.8465 7.0806 IR Inten -- 8.5681 18.9978 0.8581 Raman Activ -- 18.8083 85.4186 7.3534 Depolar (P) -- 0.7500 0.0540 0.7500 Depolar (U) -- 0.8571 0.1025 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.05 0.00 -0.01 3 6 0.02 -0.03 0.02 -0.02 0.03 -0.03 0.03 -0.01 0.02 4 6 -0.02 0.03 0.02 -0.02 0.03 0.03 -0.03 0.01 0.02 5 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.05 0.00 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.01 8 1 -0.39 -0.05 -0.07 0.20 0.03 0.04 0.54 0.06 0.10 9 1 0.39 0.05 -0.07 0.20 0.03 -0.04 -0.54 -0.06 0.10 10 1 0.05 0.01 -0.02 0.06 0.01 -0.02 -0.04 0.00 0.01 11 1 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.03 -0.01 12 1 -0.05 -0.01 -0.02 0.06 0.01 0.02 0.04 0.00 0.01 13 1 0.20 0.32 -0.17 -0.22 -0.35 0.18 0.09 0.14 -0.07 14 1 -0.39 -0.04 -0.07 0.48 0.05 0.09 -0.38 -0.04 -0.07 15 1 0.39 0.04 -0.07 0.48 0.05 -0.09 0.38 0.04 -0.07 16 1 -0.20 -0.32 -0.17 -0.22 -0.35 -0.18 -0.09 -0.14 -0.07 40 41 42 A' A" A' Frequencies -- 3329.2075 3385.6638 3386.7849 Red. masses -- 1.0938 1.1140 1.1136 Frc consts -- 7.1426 7.5237 7.5255 IR Inten -- 14.8461 1.5910 44.5514 Raman Activ -- 162.1835 56.9891 67.8187 Depolar (P) -- 0.2514 0.7500 0.4649 Depolar (U) -- 0.4018 0.8571 0.6347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 3 6 0.02 0.00 0.01 -0.05 -0.04 0.01 0.05 0.04 -0.01 4 6 0.02 0.00 -0.01 0.05 0.04 0.01 0.05 0.04 0.01 5 6 -0.06 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.05 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 8 1 0.63 0.08 0.11 0.13 0.01 0.02 -0.16 -0.02 -0.03 9 1 0.63 0.08 -0.11 -0.13 -0.01 0.02 -0.16 -0.02 0.03 10 1 0.06 0.01 -0.02 -0.02 0.00 0.00 -0.02 0.00 0.01 11 1 0.02 -0.05 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 12 1 0.06 0.01 0.02 0.02 0.00 0.00 -0.02 0.00 -0.01 13 1 0.01 0.01 0.00 0.25 0.43 -0.22 -0.25 -0.42 0.22 14 1 -0.26 -0.02 -0.05 0.42 0.03 0.09 -0.41 -0.03 -0.08 15 1 -0.26 -0.02 0.05 -0.42 -0.03 0.09 -0.41 -0.03 0.08 16 1 0.01 0.01 0.00 -0.25 -0.43 -0.22 -0.25 -0.42 -0.22 ------------------- - 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 -- 318.97292 812.981601007.53765 X 0.00000 0.05438 0.99852 Y 0.00000 0.99852 -0.05438 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27154 0.10654 0.08597 Rotational constants (GHZ): 5.65798 2.21990 1.79124 1 imaginary frequencies ignored. Zero-point vibrational energy 401914.7 (Joules/Mol) 96.05993 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.44 160.24 399.76 602.90 646.27 (Kelvin) 668.66 974.15 1112.47 1263.88 1287.18 1471.72 1544.54 1549.98 1594.84 1600.67 1686.57 1688.24 1720.54 1859.22 2019.70 2049.90 2095.53 2105.43 2126.08 2170.31 2325.79 2326.70 2367.98 2403.53 2669.98 2674.04 4598.20 4625.61 4654.55 4690.90 4757.29 4761.80 4776.72 4789.98 4871.21 4872.82 Zero-point correction= 0.153081 (Hartree/Particle) Thermal correction to Energy= 0.159234 Thermal correction to Enthalpy= 0.160178 Thermal correction to Gibbs Free Energy= 0.122716 Sum of electronic and zero-point Energies= -231.529944 Sum of electronic and thermal Energies= -231.523791 Sum of electronic and thermal Enthalpies= -231.522847 Sum of electronic and thermal Free Energies= -231.560310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.921 21.365 78.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.060 Vibrational 98.143 15.404 12.657 Vibration 1 0.599 1.964 3.937 Vibration 2 0.607 1.940 3.245 Vibration 3 0.679 1.714 1.547 Vibration 4 0.782 1.429 0.895 Vibration 5 0.808 1.363 0.798 Vibration 6 0.822 1.328 0.752 Q Log10(Q) Ln(Q) Total Bot 0.358724D-56 -56.445240 -129.969968 Total V=0 0.927028D+14 13.967093 32.160419 Vib (Bot) 0.670762D-69 -69.173432 -159.277713 Vib (Bot) 1 0.263606D+01 0.420955 0.969285 Vib (Bot) 2 0.183839D+01 0.264439 0.608893 Vib (Bot) 3 0.692758D+00 -0.159419 -0.367075 Vib (Bot) 4 0.419341D+00 -0.377433 -0.869071 Vib (Bot) 5 0.382028D+00 -0.417905 -0.962262 Vib (Bot) 6 0.364547D+00 -0.438247 -1.009101 Vib (V=0) 0.173341D+02 1.238901 2.852675 Vib (V=0) 1 0.318306D+01 0.502845 1.157842 Vib (V=0) 2 0.240518D+01 0.381147 0.877623 Vib (V=0) 3 0.135435D+01 0.131731 0.303321 Vib (V=0) 4 0.115257D+01 0.061667 0.141994 Vib (V=0) 5 0.112924D+01 0.052787 0.121546 Vib (V=0) 6 0.111878D+01 0.048746 0.112243 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.182976D+06 5.262394 12.117111 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001680 0.000005852 -0.000034459 2 6 -0.000000365 -0.000008612 0.000002289 3 6 0.000005185 -0.000001122 -0.000001417 4 6 0.000005185 -0.000001122 0.000001417 5 6 -0.000000365 -0.000008612 -0.000002289 6 6 0.000001680 0.000005852 0.000034459 7 1 -0.000001114 0.000004969 -0.000000297 8 1 0.000000189 0.000003072 -0.000001731 9 1 0.000000189 0.000003072 0.000001731 10 1 -0.000003062 -0.000003467 -0.000006993 11 1 -0.000001114 0.000004969 0.000000297 12 1 -0.000003062 -0.000003467 0.000006993 13 1 -0.000000452 -0.000000091 0.000002120 14 1 -0.000002060 -0.000000602 -0.000000123 15 1 -0.000002060 -0.000000602 0.000000123 16 1 -0.000000452 -0.000000091 -0.000002120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034459 RMS 0.000007779 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 --- -0.00161 0.00072 0.00110 0.00586 0.01491 Eigenvalues --- 0.01501 0.01652 0.03365 0.04469 0.04614 Eigenvalues --- 0.05739 0.06203 0.06914 0.07302 0.07801 Eigenvalues --- 0.08666 0.09926 0.10964 0.12938 0.13097 Eigenvalues --- 0.16129 0.16584 0.17377 0.19437 0.21942 Eigenvalues --- 0.24523 0.27515 0.29166 0.36243 0.41938 Eigenvalues --- 0.57024 0.61253 0.71684 0.72212 0.79710 Eigenvalues --- 0.85022 0.87832 0.97684 1.05562 1.06691 Eigenvalues --- 1.70183 1.70495 Eigenvalue 1 is -1.61D-03 should be greater than 0.000000 Eigenvector: X7 X11 Y12 Y10 Y9 1 0.37663 -0.37663 -0.27968 0.27968 -0.23923 Y8 X10 X12 X16 X13 1 0.23923 -0.19562 0.19562 0.19503 -0.19503 Angle between quadratic step and forces= 80.60 degrees. ClnCor: largest displacement from symmetrization is 5.61D-12 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.88D-15 for atom 7. TrRot= 0.000001 0.000001 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.36723 0.00000 0.00000 -0.00002 -0.00002 0.36721 Y1 2.06051 0.00001 0.00000 0.00007 0.00007 2.06059 Z1 1.48959 -0.00003 0.00000 -0.00006 -0.00006 1.48953 X2 -0.83998 0.00000 0.00000 -0.00002 -0.00002 -0.84000 Y2 -0.23300 -0.00001 0.00000 0.00002 0.00002 -0.23298 Z2 2.68491 0.00000 0.00000 -0.00007 -0.00007 2.68483 X3 0.36723 0.00001 0.00000 0.00004 0.00005 0.36728 Y3 -1.87647 0.00000 0.00000 -0.00009 -0.00009 -1.87656 Z3 4.10762 0.00000 0.00000 -0.00025 -0.00025 4.10737 X4 0.36723 0.00001 0.00000 0.00004 0.00005 0.36728 Y4 -1.87647 0.00000 0.00000 -0.00009 -0.00009 -1.87656 Z4 -4.10762 0.00000 0.00000 0.00025 0.00025 -4.10737 X5 -0.83998 0.00000 0.00000 -0.00002 -0.00002 -0.84000 Y5 -0.23300 -0.00001 0.00000 0.00002 0.00002 -0.23298 Z5 -2.68491 0.00000 0.00000 0.00007 0.00007 -2.68483 X6 0.36723 0.00000 0.00000 -0.00002 -0.00002 0.36721 Y6 2.06051 0.00001 0.00000 0.00007 0.00007 2.06059 Z6 -1.48959 0.00003 0.00000 0.00006 0.00006 -1.48953 X7 -0.61556 0.00000 0.00000 -0.00003 -0.00003 -0.61560 Y7 3.73650 0.00000 0.00000 0.00007 0.00007 3.73656 Z7 2.14670 0.00000 0.00000 -0.00004 -0.00004 2.14666 X8 -2.82928 0.00000 0.00000 -0.00006 -0.00005 -2.82934 Y8 -0.47622 0.00000 0.00000 0.00015 0.00014 -0.47608 Z8 2.34615 0.00000 0.00000 0.00005 0.00005 2.34620 X9 -2.82928 0.00000 0.00000 -0.00006 -0.00005 -2.82934 Y9 -0.47622 0.00000 0.00000 0.00015 0.00014 -0.47608 Z9 -2.34615 0.00000 0.00000 -0.00005 -0.00005 -2.34620 X10 2.30089 0.00000 0.00000 -0.00006 -0.00007 2.30082 Y10 2.20465 0.00000 0.00000 0.00002 0.00003 2.20467 Z10 -2.14529 -0.00001 0.00000 -0.00008 -0.00008 -2.14537 X11 -0.61556 0.00000 0.00000 -0.00003 -0.00003 -0.61560 Y11 3.73650 0.00000 0.00000 0.00007 0.00007 3.73656 Z11 -2.14670 0.00000 0.00000 0.00004 0.00004 -2.14666 X12 2.30089 0.00000 0.00000 -0.00006 -0.00007 2.30082 Y12 2.20465 0.00000 0.00000 0.00002 0.00003 2.20467 Z12 2.14529 0.00001 0.00000 0.00008 0.00008 2.14537 X13 -0.57579 0.00000 0.00000 0.00006 0.00007 -0.57573 Y13 -3.46816 0.00000 0.00000 -0.00008 -0.00008 -3.46824 Z13 4.93909 0.00000 0.00000 -0.00022 -0.00022 4.93887 X14 2.35284 0.00000 0.00000 0.00008 0.00008 2.35292 Y14 -1.70299 0.00000 0.00000 -0.00017 -0.00017 -1.70316 Z14 4.49567 0.00000 0.00000 -0.00041 -0.00041 4.49526 X15 2.35284 0.00000 0.00000 0.00008 0.00008 2.35292 Y15 -1.70299 0.00000 0.00000 -0.00017 -0.00017 -1.70316 Z15 -4.49567 0.00000 0.00000 0.00041 0.00041 -4.49526 X16 -0.57579 0.00000 0.00000 0.00006 0.00007 -0.57573 Y16 -3.46816 0.00000 0.00000 -0.00008 -0.00008 -3.46824 Z16 -4.93909 0.00000 0.00000 0.00022 0.00022 -4.93887 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-3.893951D-09 Optimization completed. -- Stationary point found. 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WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 15:06:36 2012.