Entering Link 1 = C:\G09W\l1.exe PID= 3732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\boatfchk.chk ---------------- # freq rhf/3-21g ---------------- 1/10=4,30=1,38=1/1,3; 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; ----------- boatfreqlow ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20632 1.07005 0.17836 C 0. 1.38979 -0.41391 C -1.20632 1.07005 0.17836 C -1.20632 -1.07005 0.17836 C 0. -1.38979 -0.41391 C 1.20632 -1.07005 0.17836 H 2.12383 1.27616 -0.34033 H 0. 1.56694 -1.47561 H 0. -1.56694 -1.47561 H 1.28102 -1.09615 1.24972 H 2.12383 -1.27616 -0.34033 H 1.28102 1.09615 1.24972 H -2.12383 1.27616 -0.34033 H -1.28102 1.09615 1.24972 H -1.28102 -1.09615 1.24972 H -2.12383 -1.27616 -0.34033 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 1.206322 1.070050 0.178359 2 6 0 0.000000 1.389787 -0.413913 3 6 0 -1.206322 1.070050 0.178359 4 6 0 -1.206322 -1.070050 0.178359 5 6 0 0.000000 -1.389787 -0.413913 6 6 0 1.206322 -1.070050 0.178359 7 1 0 2.123833 1.276163 -0.340327 8 1 0 0.000000 1.566938 -1.475608 9 1 0 0.000000 -1.566938 -1.475608 10 1 0 1.281015 -1.096145 1.249717 11 1 0 2.123833 -1.276163 -0.340327 12 1 0 1.281015 1.096145 1.249717 13 1 0 -2.123833 1.276163 -0.340327 14 1 0 -1.281015 1.096145 1.249717 15 1 0 -1.281015 -1.096145 1.249717 16 1 0 -2.123833 -1.276163 -0.340327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 C 2.412644 1.381387 0.000000 4 C 3.225039 2.802998 2.140100 0.000000 5 C 2.802998 2.779574 2.802998 1.381387 0.000000 6 C 2.140100 2.802998 3.225039 2.412644 1.381387 7 H 1.073939 2.128143 3.376603 4.106541 3.409307 8 H 2.106589 1.076373 2.106589 3.338342 3.141563 9 H 3.338342 3.141563 3.338342 2.106589 1.076373 10 H 2.417806 3.254001 3.468004 2.708382 2.120116 11 H 2.572076 3.409307 4.106541 3.376603 2.128143 12 H 1.074276 2.120116 2.708382 3.468004 3.254001 13 H 3.376603 2.128143 1.073939 2.572076 3.409307 14 H 2.708382 2.120116 1.074276 2.417806 3.254001 15 H 3.468004 3.254001 2.417806 1.074276 2.120116 16 H 4.106541 3.409307 2.572076 1.073939 2.128143 6 7 8 9 10 6 C 0.000000 7 H 2.572076 0.000000 8 H 3.338342 2.425712 0.000000 9 H 2.106589 3.725957 3.133876 0.000000 10 H 1.074276 2.977655 4.020001 3.047957 0.000000 11 H 1.073939 2.552326 3.725957 2.425712 1.808587 12 H 2.417806 1.808587 3.047957 4.020001 2.192290 13 H 4.106541 4.247666 2.425712 3.725957 4.443993 14 H 3.468004 3.762132 3.047957 4.020001 3.371963 15 H 2.708382 4.443993 4.020001 3.047957 2.562030 16 H 3.376603 4.955505 3.725957 2.425712 3.762132 11 12 13 14 15 11 H 0.000000 12 H 2.977655 0.000000 13 H 4.955505 3.762132 0.000000 14 H 4.443993 2.562030 1.808587 0.000000 15 H 3.762132 3.371963 2.977655 2.192290 0.000000 16 H 4.247666 4.443993 2.552326 2.977655 1.808587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206322 1.070050 0.178359 2 6 0 0.000000 1.389787 -0.413913 3 6 0 -1.206322 1.070050 0.178359 4 6 0 -1.206322 -1.070050 0.178359 5 6 0 0.000000 -1.389787 -0.413913 6 6 0 1.206322 -1.070050 0.178359 7 1 0 2.123833 1.276163 -0.340327 8 1 0 0.000000 1.566938 -1.475608 9 1 0 0.000000 -1.566938 -1.475608 10 1 0 1.281015 -1.096145 1.249717 11 1 0 2.123833 -1.276163 -0.340327 12 1 0 1.281015 1.096145 1.249717 13 1 0 -2.123833 1.276163 -0.340327 14 1 0 -1.281015 1.096145 1.249717 15 1 0 -1.281015 -1.096145 1.249717 16 1 0 -2.123833 -1.276163 -0.340327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352151 3.7585934 2.3802249 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8339564673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) The electronic state of the initial guess is 1-A1. 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=4687369. SCF Done: E(RHF) = -231.602802464 A.U. after 11 cycles Convg = 0.2317D-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=4652396. 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 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-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 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-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=4652588. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.36D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.68D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.31D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09240 -1.03912 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54064 -0.52287 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31345 -0.29218 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26438 0.28740 0.30575 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37640 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43030 0.48106 0.53556 Alpha virt. eigenvalues -- 0.59317 0.63307 0.84106 0.87174 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00484 1.01015 1.07040 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12982 1.16182 1.18648 Alpha virt. eigenvalues -- 1.25694 1.25787 1.31750 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37360 1.40832 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46684 1.47396 1.61227 1.78586 Alpha virt. eigenvalues -- 1.84855 1.86653 1.97389 2.11069 2.63463 Alpha virt. eigenvalues -- 2.69573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342102 0.439229 -0.105837 -0.020018 -0.032985 0.081188 2 C 0.439229 5.281975 0.439229 -0.032985 -0.086024 -0.032985 3 C -0.105837 0.439229 5.342102 0.081188 -0.032985 -0.020018 4 C -0.020018 -0.032985 0.081188 5.342102 0.439229 -0.105837 5 C -0.032985 -0.086024 -0.032985 0.439229 5.281975 0.439229 6 C 0.081188 -0.032985 -0.020018 -0.105837 0.439229 5.342102 7 H 0.392460 -0.044232 0.003248 0.000120 0.000417 -0.009493 8 H -0.043467 0.407762 -0.043467 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043467 0.407762 -0.043467 10 H -0.016277 -0.000075 0.000333 0.000909 -0.054297 0.395191 11 H -0.009493 0.000417 0.000120 0.003248 -0.044232 0.392460 12 H 0.395191 -0.054297 0.000909 0.000333 -0.000075 -0.016277 13 H 0.003248 -0.044232 0.392460 -0.009493 0.000417 0.000120 14 H 0.000909 -0.054297 0.395191 -0.016277 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016277 0.395191 -0.054297 0.000909 16 H 0.000120 0.000417 -0.009493 0.392460 -0.044232 0.003248 7 8 9 10 11 12 1 C 0.392460 -0.043467 0.000474 -0.016277 -0.009493 0.395191 2 C -0.044232 0.407762 -0.000293 -0.000075 0.000417 -0.054297 3 C 0.003248 -0.043467 0.000474 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043467 0.000909 0.003248 0.000333 5 C 0.000417 -0.000293 0.407762 -0.054297 -0.044232 -0.000075 6 C -0.009493 0.000474 -0.043467 0.395191 0.392460 -0.016277 7 H 0.468347 -0.002370 -0.000007 0.000226 -0.000081 -0.023487 8 H -0.002370 0.469727 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469727 0.002373 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477426 -0.023487 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023487 0.468347 0.000226 12 H -0.023487 0.002373 -0.000006 -0.001574 0.000226 0.477426 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000333 0.000120 2 C -0.044232 -0.054297 -0.000075 0.000417 3 C 0.392460 0.395191 -0.016277 -0.009493 4 C -0.009493 -0.016277 0.395191 0.392460 5 C 0.000417 -0.000075 -0.054297 -0.044232 6 C 0.000120 0.000333 0.000909 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468347 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477426 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477426 -0.023487 16 H -0.000081 0.000226 -0.023487 0.468347 Mulliken atomic charges: 1 1 C -0.427177 2 C -0.219532 3 C -0.427177 4 C -0.427177 5 C -0.219532 6 C -0.427177 7 H 0.214944 8 H 0.208767 9 H 0.208767 10 H 0.217616 11 H 0.214944 12 H 0.217616 13 H 0.214944 14 H 0.217616 15 H 0.217616 16 H 0.214944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 2 C -0.010765 3 C 0.005383 4 C 0.005383 5 C -0.010765 6 C 0.005383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064374 2 C -0.168830 3 C 0.064374 4 C 0.064374 5 C -0.168830 6 C 0.064374 7 H 0.004908 8 H 0.022897 9 H 0.022897 10 H 0.003685 11 H 0.004908 12 H 0.003685 13 H 0.004908 14 H 0.003685 15 H 0.003685 16 H 0.004908 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072967 2 C -0.145933 3 C 0.072967 4 C 0.072967 5 C -0.145933 6 C 0.072967 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): = 587.7910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7152 YY= -44.8239 ZZ= -36.1425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1787 YY= -5.9301 ZZ= 2.7514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4122 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4197 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2474 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7558 YYYY= -435.1937 ZZZZ= -89.1413 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4757 XXZZ= -68.2267 YYZZ= -76.0006 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288339564673D+02 E-N=-9.960137267718D+02 KE= 2.312138938469D+02 Symmetry A1 KE= 7.439070393896D+01 Symmetry A2 KE= 3.974688042909D+01 Symmetry B1 KE= 4.104616087357D+01 Symmetry B2 KE= 7.603014860533D+01 Exact polarizability: 74.237 0.000 63.750 0.000 0.000 50.336 Approx polarizability: 74.157 0.000 59.557 0.000 0.000 47.597 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 --- -839.7907 -4.4931 -4.0760 -0.0049 -0.0004 0.0007 Low frequencies --- 2.9809 155.2517 381.9788 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1562332 6.2435056 0.3270614 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.5211150 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 B1 A2 A1 Frequencies -- -839.7907 155.2517 381.9788 Red. masses -- 8.4562 2.2252 5.3936 Frc consts -- 3.5137 0.0316 0.4637 IR Inten -- 1.6148 0.0000 0.0610 Raman Activ -- 27.0002 0.1941 42.1616 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.1917 441.8222 459.2485 Red. masses -- 4.5461 2.1414 2.1546 Frc consts -- 0.4183 0.2463 0.2677 IR Inten -- 0.0000 12.2048 0.0034 Raman Activ -- 21.0895 18.1894 1.7964 Depolar (P) -- 0.7500 0.7500 0.1165 Depolar (U) -- 0.8571 0.8571 0.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.8539 494.2373 858.5086 Red. masses -- 1.7181 1.8143 1.4367 Frc consts -- 0.2141 0.2611 0.6239 IR Inten -- 2.7764 0.0412 0.1257 Raman Activ -- 0.6410 8.1932 5.1409 Depolar (P) -- 0.7500 0.1988 0.7302 Depolar (U) -- 0.8571 0.3317 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.01 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.5302 872.1003 886.1283 Red. masses -- 1.2601 1.4576 1.0881 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.8874 71.7461 7.3951 Raman Activ -- 1.1359 6.2517 0.6265 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 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.02 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.02 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.02 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.02 16 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2834 1085.2725 1105.9567 Red. masses -- 1.2293 1.0424 1.8267 Frc consts -- 0.6974 0.7233 1.3164 IR Inten -- 0.0000 0.0000 2.6527 Raman Activ -- 0.7800 3.8289 7.1146 Depolar (P) -- 0.7500 0.7500 0.0486 Depolar (U) -- 0.8571 0.8571 0.0926 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.3415 1131.2613 1160.7586 Red. masses -- 1.0767 1.9123 1.2596 Frc consts -- 0.7948 1.4419 0.9999 IR Inten -- 0.2048 26.5336 0.1527 Raman Activ -- 0.0001 0.1135 19.3228 Depolar (P) -- 0.7500 0.7500 0.3194 Depolar (U) -- 0.8571 0.8571 0.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6109 1188.3084 1198.2060 Red. masses -- 1.2211 1.2191 1.2364 Frc consts -- 0.9725 1.0142 1.0459 IR Inten -- 31.4655 0.0000 0.0000 Raman Activ -- 2.9766 5.4301 6.9398 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.06 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.06 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.06 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.5381 1396.6489 1403.1743 Red. masses -- 1.2707 1.4484 2.0929 Frc consts -- 1.1116 1.6646 2.4278 IR Inten -- 20.3650 3.5282 2.1068 Raman Activ -- 3.2430 7.0445 2.6102 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 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.7162 1423.6794 1583.0905 Red. masses -- 1.8759 1.3464 1.3352 Frc consts -- 2.2214 1.6078 1.9715 IR Inten -- 0.1064 0.0000 10.4195 Raman Activ -- 9.9444 8.8718 0.0180 Depolar (P) -- 0.0502 0.7500 0.7500 Depolar (U) -- 0.0955 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.8262 1671.5430 1687.2036 Red. masses -- 1.1982 1.2693 1.5074 Frc consts -- 1.8069 2.0895 2.5282 IR Inten -- 0.0000 0.5760 0.0556 Raman Activ -- 9.3383 3.5389 23.4336 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 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.2522 1747.7771 3301.9536 Red. masses -- 1.2402 2.8569 1.0706 Frc consts -- 2.0802 5.1418 6.8774 IR Inten -- 8.4609 0.0000 0.3210 Raman Activ -- 10.5281 22.2924 20.5048 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 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.53 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.53 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.19 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.19 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.19 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.6713 3307.2843 3308.8178 Red. masses -- 1.0590 1.0815 1.0757 Frc consts -- 6.8057 6.9700 6.9391 IR Inten -- 0.0000 27.4620 31.1522 Raman Activ -- 26.8776 77.4566 2.2828 Depolar (P) -- 0.7500 0.7025 0.7500 Depolar (U) -- 0.8571 0.8253 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.41 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.41 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.3254 3324.4692 3379.6199 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8449 6.9314 7.5036 IR Inten -- 30.8805 1.1159 0.0000 Raman Activ -- 0.2546 361.9057 23.5754 Depolar (P) -- 0.7500 0.0787 0.7500 Depolar (U) -- 0.8571 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.7268 3396.6401 3403.4670 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5202 7.5722 7.6021 IR Inten -- 1.6001 12.6258 40.0903 Raman Activ -- 36.0562 92.1049 97.9263 Depolar (P) -- 0.7500 0.7500 0.6016 Depolar (U) -- 0.8571 0.8571 0.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -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 -- 397.93950 480.16399 758.22296 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21766 0.18038 0.11423 Rotational constants (GHZ): 4.53522 3.75859 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.9 (Joules/Mol) 95.30280 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.37 549.58 568.59 635.68 660.76 (Kelvin) 661.63 711.10 1235.20 1245.30 1254.76 1274.94 1411.85 1561.46 1591.22 1610.48 1627.63 1670.07 1672.74 1709.71 1723.95 1753.20 2009.46 2018.85 2039.77 2048.35 2277.71 2301.79 2404.97 2427.51 2427.58 2514.66 4750.77 4751.80 4758.44 4760.64 4772.89 4783.16 4862.51 4868.42 4887.00 4896.82 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123684 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 73.167 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.058 15.598 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128700D-56 -56.890422 -130.995038 Total V=0 0.926678D+13 12.966929 29.857457 Vib (Bot) 0.646342D-69 -69.189538 -159.314798 Vib (Bot) 1 0.130405D+01 0.115296 0.265478 Vib (Bot) 2 0.472684D+00 -0.325430 -0.749329 Vib (Bot) 3 0.452594D+00 -0.344291 -0.792759 Vib (Bot) 4 0.390701D+00 -0.408156 -0.939814 Vib (Bot) 5 0.370592D+00 -0.431104 -0.992654 Vib (Bot) 6 0.369919D+00 -0.431894 -0.994472 Vib (Bot) 7 0.334236D+00 -0.475947 -1.095908 Vib (V=0) 0.465386D+01 0.667813 1.537697 Vib (V=0) 1 0.189662D+01 0.277981 0.640075 Vib (V=0) 2 0.118806D+01 0.074839 0.172324 Vib (V=0) 3 0.117442D+01 0.069823 0.160774 Vib (V=0) 4 0.113454D+01 0.054822 0.126231 Vib (V=0) 5 0.112237D+01 0.050134 0.115438 Vib (V=0) 6 0.112196D+01 0.049979 0.115081 Vib (V=0) 7 0.110143D+01 0.041955 0.096606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681268D+05 4.833318 11.129126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071476 -0.000019593 0.000027220 2 6 0.000000000 0.000010464 -0.000015415 3 6 -0.000071476 -0.000019593 0.000027220 4 6 -0.000071476 0.000019593 0.000027220 5 6 0.000000000 -0.000010464 -0.000015415 6 6 0.000071476 0.000019593 0.000027220 7 1 -0.000003688 0.000005536 0.000000271 8 1 0.000000000 0.000003502 0.000003863 9 1 0.000000000 -0.000003502 0.000003863 10 1 -0.000012472 -0.000004141 -0.000021715 11 1 -0.000003688 -0.000005536 0.000000271 12 1 -0.000012472 0.000004141 -0.000021715 13 1 0.000003688 0.000005536 0.000000271 14 1 0.000012472 0.000004141 -0.000021715 15 1 0.000012472 -0.000004141 -0.000021715 16 1 0.000003688 -0.000005536 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071476 RMS 0.000024340 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. Eigenvalues --- -0.29486 0.00200 0.01294 0.01326 0.01570 Eigenvalues --- 0.01642 0.02293 0.02720 0.03240 0.03726 Eigenvalues --- 0.04340 0.04492 0.04587 0.05868 0.06304 Eigenvalues --- 0.08687 0.08962 0.09427 0.10103 0.10705 Eigenvalues --- 0.12078 0.17015 0.17217 0.18884 0.19089 Eigenvalues --- 0.19179 0.25774 0.26394 0.32086 0.34754 Eigenvalues --- 0.46096 0.54455 0.68655 0.70912 0.88218 Eigenvalues --- 1.02242 1.02846 1.04588 1.12949 1.25072 Eigenvalues --- 1.26054 1.39789 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: Y3 Y6 Y1 Y4 X2 1 -0.48029 -0.48029 0.48029 0.48029 0.13592 X5 X4 X1 X6 X3 1 0.13592 -0.06799 -0.06799 -0.06799 -0.06799 Angle between quadratic step and forces= 61.63 degrees. ClnCor: largest displacement from symmetrization is 2.93D-10 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.16D-33 for atom 2. TrRot= 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.27962 0.00007 0.00000 0.00013 0.00013 2.27974 Y1 2.02210 -0.00002 0.00000 -0.00011 -0.00011 2.02199 Z1 0.33705 0.00003 0.00000 -0.00002 -0.00001 0.33703 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.62632 0.00001 0.00000 0.00002 0.00002 2.62634 Z2 -0.78218 -0.00002 0.00000 0.00006 0.00006 -0.78212 X3 -2.27962 -0.00007 0.00000 -0.00013 -0.00013 -2.27974 Y3 2.02210 -0.00002 0.00000 -0.00011 -0.00011 2.02199 Z3 0.33705 0.00003 0.00000 -0.00002 -0.00001 0.33703 X4 -2.27962 -0.00007 0.00000 -0.00013 -0.00013 -2.27974 Y4 -2.02210 0.00002 0.00000 0.00011 0.00011 -2.02199 Z4 0.33705 0.00003 0.00000 -0.00002 -0.00001 0.33703 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.62632 -0.00001 0.00000 -0.00002 -0.00002 -2.62634 Z5 -0.78218 -0.00002 0.00000 0.00006 0.00006 -0.78212 X6 2.27962 0.00007 0.00000 0.00013 0.00013 2.27974 Y6 -2.02210 0.00002 0.00000 0.00011 0.00011 -2.02199 Z6 0.33705 0.00003 0.00000 -0.00002 -0.00001 0.33703 X7 4.01346 0.00000 0.00000 0.00006 0.00006 4.01352 Y7 2.41160 0.00001 0.00000 0.00017 0.00017 2.41177 Z7 -0.64312 0.00000 0.00000 -0.00001 -0.00001 -0.64313 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 2.96108 0.00000 0.00000 0.00025 0.00025 2.96134 Z8 -2.78849 0.00000 0.00000 0.00010 0.00010 -2.78839 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.96108 0.00000 0.00000 -0.00025 -0.00025 -2.96134 Z9 -2.78849 0.00000 0.00000 0.00010 0.00010 -2.78839 X10 2.42077 -0.00001 0.00000 -0.00001 -0.00001 2.42076 Y10 -2.07141 0.00000 0.00000 0.00004 0.00004 -2.07137 Z10 2.36162 -0.00002 0.00000 -0.00006 -0.00006 2.36156 X11 4.01346 0.00000 0.00000 0.00006 0.00006 4.01352 Y11 -2.41160 -0.00001 0.00000 -0.00017 -0.00017 -2.41177 Z11 -0.64312 0.00000 0.00000 -0.00001 -0.00001 -0.64313 X12 2.42077 -0.00001 0.00000 -0.00001 -0.00001 2.42076 Y12 2.07141 0.00000 0.00000 -0.00004 -0.00004 2.07137 Z12 2.36162 -0.00002 0.00000 -0.00006 -0.00006 2.36156 X13 -4.01346 0.00000 0.00000 -0.00006 -0.00006 -4.01352 Y13 2.41160 0.00001 0.00000 0.00017 0.00017 2.41177 Z13 -0.64312 0.00000 0.00000 -0.00001 -0.00001 -0.64313 X14 -2.42077 0.00001 0.00000 0.00001 0.00001 -2.42076 Y14 2.07141 0.00000 0.00000 -0.00004 -0.00004 2.07137 Z14 2.36162 -0.00002 0.00000 -0.00006 -0.00006 2.36156 X15 -2.42077 0.00001 0.00000 0.00001 0.00001 -2.42076 Y15 -2.07141 0.00000 0.00000 0.00004 0.00004 -2.07137 Z15 2.36162 -0.00002 0.00000 -0.00006 -0.00006 2.36156 X16 -4.01346 0.00000 0.00000 -0.00006 -0.00006 -4.01352 Y16 -2.41160 -0.00001 0.00000 -0.00017 -0.00017 -2.41177 Z16 -0.64312 0.00000 0.00000 -0.00001 -0.00001 -0.64313 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.608892D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 21:39:21 2009.