Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/25712/Gau-21359.inp -scrdir=/home/scan-user-1/run/25712/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 21360. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevA.02 11-Jun-2009 11-Mar-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3634398.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity extrabasis int=ultrafine scf=co nver=9 pop=(full,nbo) ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,10=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- MOCO CIS freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00002 1.00864 0.00001 P -1.81475 -0.67568 0.02914 P 1.8148 -0.67564 -0.02909 C -0.11712 1.03218 -2.05127 C -1.38876 2.47339 0.09303 C 1.38859 2.47354 -0.09306 C 0.11712 1.03228 2.0513 O 0.18204 1.07903 3.22327 O 2.16512 3.35487 -0.15686 O -0.18206 1.07894 -3.22325 O -2.1654 3.35464 0.15678 Cl -2.37296 -1.57271 1.86082 Cl -3.70614 -0.00997 -0.65278 Cl -1.58267 -2.391 -1.19253 Cl 1.58349 -2.39014 1.19383 Cl 2.37185 -1.57384 -1.86056 Cl 3.70664 -0.00948 0.65117 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 42 0 -0.000018 1.008643 0.000014 2 15 0 -1.814749 -0.675684 0.029135 3 15 0 1.814799 -0.675638 -0.029088 4 6 0 -0.117120 1.032183 -2.051275 5 6 0 -1.388762 2.473391 0.093032 6 6 0 1.388589 2.473535 -0.093061 7 6 0 0.117122 1.032281 2.051299 8 8 0 0.182041 1.079025 3.223272 9 8 0 2.165117 3.354867 -0.156861 10 8 0 -0.182061 1.078939 -3.223246 11 8 0 -2.165400 3.354635 0.156777 12 17 0 -2.372962 -1.572712 1.860820 13 17 0 -3.706138 -0.009965 -0.652782 14 17 0 -1.582674 -2.390999 -1.192531 15 17 0 1.583492 -2.390137 1.193829 16 17 0 2.371849 -1.573843 -1.860557 17 17 0 3.706637 -0.009475 0.651173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.476097 0.000000 3 P 2.476128 3.630015 0.000000 4 C 2.054764 3.182273 3.276920 0.000000 5 C 2.020581 3.178399 4.493785 2.879619 0.000000 6 C 2.020594 4.493761 3.178528 2.859940 2.783578 7 C 2.054763 3.276952 3.182311 4.109256 2.859947 8 O 3.229163 4.155561 4.040122 5.283232 3.769626 9 O 3.196433 5.667386 4.047718 3.767263 3.670082 10 O 3.229162 4.040093 4.155555 1.174700 3.794512 11 O 3.196425 4.047557 5.667418 3.803252 1.176359 12 Cl 3.969491 2.114552 4.681222 5.213328 4.523790 13 Cl 3.898593 2.117911 5.595789 3.990352 3.477575 14 Cl 3.935039 2.118639 3.979810 3.821448 5.035133 15 Cl 3.935023 3.980440 2.118616 5.013487 5.805166 16 Cl 3.969472 4.680302 2.114558 3.608699 5.859932 17 Cl 3.898700 5.596112 2.117919 4.796811 5.695545 6 7 8 9 10 6 C 0.000000 7 C 2.879604 0.000000 8 O 3.794533 1.174700 0.000000 9 O 1.176356 3.803243 4.531815 0.000000 10 O 3.769602 5.283229 6.456792 4.482389 0.000000 11 O 3.670095 3.767287 4.482440 4.341860 4.531775 12 Cl 5.859952 3.608710 3.926325 6.996158 6.138324 13 Cl 5.695376 4.797463 5.597109 6.785254 4.495789 14 Cl 5.805250 5.013042 5.886816 6.937833 4.257463 15 Cl 5.034817 3.820791 4.256500 5.930238 5.887463 16 Cl 4.524612 5.213280 6.138264 5.218956 3.926402 17 Cl 3.477437 3.991269 4.497033 3.787875 5.596225 11 12 13 14 15 11 O 0.000000 12 Cl 5.217815 0.000000 13 Cl 3.788112 3.246187 0.000000 14 Cl 5.930642 3.258389 3.235699 0.000000 15 Cl 6.937728 4.094703 6.087313 3.964760 0.000000 16 Cl 6.996153 6.030081 6.391116 4.092952 3.258392 17 Cl 6.785461 6.392846 7.526588 6.086683 3.235703 16 17 16 Cl 0.000000 17 Cl 3.246181 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 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 42 0 -0.000018 1.008643 0.000014 2 15 0 -1.814749 -0.675684 0.029135 3 15 0 1.814799 -0.675638 -0.029088 4 6 0 -0.117120 1.032183 -2.051275 5 6 0 -1.388762 2.473391 0.093032 6 6 0 1.388589 2.473535 -0.093061 7 6 0 0.117122 1.032281 2.051299 8 8 0 0.182041 1.079025 3.223272 9 8 0 2.165117 3.354867 -0.156861 10 8 0 -0.182061 1.078939 -3.223246 11 8 0 -2.165400 3.354635 0.156777 12 17 0 -2.372962 -1.572712 1.860820 13 17 0 -3.706138 -0.009965 -0.652782 14 17 0 -1.582674 -2.390999 -1.192531 15 17 0 1.583492 -2.390137 1.193829 16 17 0 2.371849 -1.573843 -1.860557 17 17 0 3.706637 -0.009475 0.651173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2434241 0.1846368 0.1578503 Standard basis: LANL2DZ (5D, 7F) There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1013.0830095266 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3331 LenP2D= 12631. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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) (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) 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) (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) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.692912318 A.U. after 20 cycles Convg = 0.4273D-09 -V/T = 2.2181 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 168 NOA= 61 NOB= 61 NVA= 107 NVB= 107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3331 LenP2D= 12631. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=111511596. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.21D-14 1.85D-09 XBig12= 4.31D+02 8.68D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 1.01D+02 2.96D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.38D+00 1.67D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.96D-03 1.60D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.94D-05 1.19D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.31D-08 3.11D-05. 28 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 1.03D-10 1.75D-06. 5 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.64D-13 6.70D-08. 3 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 3.15D-16 2.49D-09. Inverted reduced A of dimension 342 with in-core refinement. Isotropic polarizability for W= 0.000000 208.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Full mass-weighted force constant matrix: Low frequencies --- -2.0527 -1.4365 -0.0004 -0.0004 0.0003 0.9157 Low frequencies --- 11.5002 20.1186 45.8007 Diagonal vibrational polarizability: 98.9517940 72.8187607 52.4961632 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 -- 11.4777 20.1184 45.8007 Red. masses -- 29.9781 31.8473 18.5880 Frc consts -- 0.0023 0.0076 0.0230 IR Inten -- 0.0162 0.0041 0.0008 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.06 0.00 -0.03 0.00 0.00 0.01 0.00 2 15 0.01 -0.01 -0.04 -0.03 0.00 0.06 0.01 -0.01 0.04 3 15 0.01 0.01 -0.04 0.03 0.00 -0.06 -0.01 -0.01 -0.04 4 6 0.01 0.12 0.06 -0.11 -0.04 0.01 0.20 0.03 -0.01 5 6 -0.02 -0.03 0.15 0.01 -0.03 0.08 -0.01 0.01 -0.24 6 6 -0.02 0.03 0.15 -0.01 -0.03 -0.08 0.01 0.01 0.24 7 6 0.01 -0.12 0.06 0.11 -0.04 -0.01 -0.20 0.03 0.01 8 8 0.02 -0.18 0.06 0.18 -0.05 -0.01 -0.33 0.06 0.02 9 8 -0.04 0.05 0.21 -0.01 -0.03 -0.14 0.03 0.01 0.45 10 8 0.01 0.18 0.06 -0.18 -0.05 0.01 0.33 0.06 -0.02 11 8 -0.04 -0.05 0.21 0.01 -0.03 0.14 -0.03 0.01 -0.45 12 17 -0.27 0.20 -0.03 -0.26 0.31 0.14 0.11 0.11 0.13 13 17 0.13 -0.05 -0.40 0.08 -0.02 -0.25 -0.04 -0.08 0.09 14 17 0.15 -0.15 0.18 0.03 -0.19 0.35 -0.03 -0.09 0.15 15 17 0.15 0.15 0.18 -0.04 -0.19 -0.35 0.03 -0.09 -0.15 16 17 -0.27 -0.20 -0.03 0.26 0.31 -0.14 -0.11 0.11 -0.13 17 17 0.12 0.05 -0.40 -0.08 -0.02 0.26 0.04 -0.08 -0.09 4 5 6 A A A Frequencies -- 50.3598 62.4604 70.4868 Red. masses -- 27.9588 20.5802 17.4469 Frc consts -- 0.0418 0.0473 0.0511 IR Inten -- 0.0306 0.4926 0.1622 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.11 0.00 0.01 0.00 -0.11 0.02 0.00 0.07 2 15 0.13 -0.02 0.00 0.01 0.00 -0.05 0.01 0.00 0.03 3 15 -0.13 -0.02 0.00 0.01 0.00 -0.05 0.01 0.00 0.03 4 6 -0.06 0.20 0.00 0.13 0.17 -0.12 0.17 -0.14 0.06 5 6 -0.05 0.06 0.05 -0.10 -0.11 0.04 -0.13 -0.14 -0.01 6 6 0.05 0.06 -0.05 -0.10 0.11 0.04 -0.13 0.14 -0.01 7 6 0.06 0.20 -0.01 0.13 -0.17 -0.12 0.17 0.14 0.06 8 8 0.10 0.32 -0.01 0.28 -0.31 -0.13 0.36 0.28 0.05 9 8 0.11 0.00 -0.10 -0.19 0.20 0.18 -0.28 0.26 -0.07 10 8 -0.10 0.32 0.01 0.28 0.31 -0.13 0.36 -0.28 0.05 11 8 -0.11 0.00 0.10 -0.19 -0.20 0.18 -0.28 -0.26 -0.07 12 17 0.21 -0.05 0.01 0.15 0.16 0.07 -0.12 -0.06 -0.04 13 17 0.07 -0.29 -0.08 -0.04 0.00 0.09 0.06 0.12 -0.03 14 17 0.38 -0.02 0.05 -0.18 -0.10 0.05 -0.02 0.06 -0.06 15 17 -0.38 -0.02 -0.05 -0.18 0.10 0.05 -0.02 -0.06 -0.06 16 17 -0.21 -0.05 -0.01 0.15 -0.16 0.07 -0.12 0.06 -0.04 17 17 -0.07 -0.29 0.08 -0.04 0.00 0.09 0.06 -0.12 -0.03 7 8 9 A A A Frequencies -- 79.3346 85.0916 86.3323 Red. masses -- 17.4143 19.3341 15.9303 Frc consts -- 0.0646 0.0825 0.0700 IR Inten -- 0.2823 0.7046 0.0373 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.06 0.00 -0.07 0.00 0.03 0.00 -0.02 0.00 2 15 -0.04 -0.05 -0.02 -0.11 0.00 0.02 -0.02 -0.02 0.01 3 15 0.04 -0.05 0.02 -0.11 0.00 0.02 0.02 -0.02 -0.01 4 6 0.05 0.19 0.00 0.15 0.05 0.02 -0.19 0.05 0.01 5 6 -0.05 -0.12 0.06 0.04 0.12 -0.04 -0.01 -0.02 -0.17 6 6 0.05 -0.12 -0.06 0.04 -0.12 -0.04 0.01 -0.02 0.17 7 6 -0.05 0.19 0.00 0.15 -0.05 0.02 0.19 0.05 -0.01 8 8 -0.12 0.55 -0.01 0.49 -0.14 0.00 0.45 0.16 -0.03 9 8 0.14 -0.20 -0.15 0.16 -0.24 -0.14 0.02 -0.01 0.43 10 8 0.12 0.55 0.01 0.49 0.14 0.00 -0.45 0.16 0.03 11 8 -0.14 -0.20 0.15 0.16 0.24 -0.14 -0.02 -0.01 -0.43 12 17 -0.07 -0.02 -0.01 -0.08 -0.07 0.00 -0.07 -0.06 -0.03 13 17 -0.02 0.04 0.01 -0.16 -0.18 0.00 0.01 0.02 -0.02 14 17 -0.16 -0.07 -0.01 0.07 0.02 0.02 -0.02 0.00 -0.03 15 17 0.16 -0.07 0.01 0.07 -0.02 0.02 0.02 0.00 0.03 16 17 0.07 -0.02 0.01 -0.08 0.07 0.00 0.07 -0.06 0.03 17 17 0.02 0.04 -0.01 -0.16 0.18 0.00 -0.01 0.02 0.02 10 11 12 A A A Frequencies -- 92.9816 98.2766 111.2994 Red. masses -- 16.6940 16.6033 32.0733 Frc consts -- 0.0850 0.0945 0.2341 IR Inten -- 0.5051 0.3720 0.0657 Atom AN X Y Z X Y Z X Y Z 1 42 -0.03 0.00 -0.05 0.00 0.04 0.00 -0.04 0.00 -0.01 2 15 -0.03 0.00 -0.06 0.01 0.07 -0.01 -0.04 0.24 0.01 3 15 -0.03 0.00 -0.06 -0.01 0.07 0.01 -0.04 -0.24 0.01 4 6 0.02 -0.15 -0.07 -0.01 -0.05 0.00 -0.03 0.01 -0.01 5 6 0.03 0.05 0.15 -0.19 -0.13 -0.01 -0.03 -0.03 0.00 6 6 0.03 -0.05 0.15 0.19 -0.13 0.01 -0.03 0.03 0.00 7 6 0.02 0.15 -0.07 0.01 -0.05 0.00 -0.03 -0.01 -0.01 8 8 0.08 0.40 -0.08 0.04 -0.19 0.00 -0.06 -0.02 -0.01 9 8 0.11 -0.09 0.47 0.48 -0.39 0.03 -0.18 0.16 0.02 10 8 0.09 -0.40 -0.08 -0.04 -0.19 0.00 -0.06 0.02 -0.01 11 8 0.11 0.09 0.48 -0.48 -0.39 -0.03 -0.18 -0.16 0.02 12 17 0.05 0.03 -0.02 0.03 0.09 0.01 0.06 0.29 0.05 13 17 -0.07 -0.08 -0.03 -0.02 0.03 0.00 -0.17 -0.07 0.03 14 17 -0.02 -0.02 -0.03 0.03 0.09 -0.03 0.33 0.37 -0.08 15 17 -0.02 0.02 -0.03 -0.03 0.09 0.03 0.33 -0.37 -0.08 16 17 0.05 -0.03 -0.02 -0.03 0.09 -0.01 0.06 -0.29 0.05 17 17 -0.07 0.08 -0.03 0.02 0.03 0.00 -0.17 0.06 0.03 13 14 15 A A A Frequencies -- 116.2084 121.5026 139.7145 Red. masses -- 33.2248 33.5416 29.2849 Frc consts -- 0.2644 0.2917 0.3368 IR Inten -- 0.0181 0.0488 0.5105 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 0.21 2 15 0.12 -0.03 -0.20 0.19 -0.05 0.13 0.00 0.00 -0.10 3 15 -0.12 -0.03 0.20 -0.19 -0.05 -0.13 0.00 0.00 -0.10 4 6 -0.04 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.26 5 6 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.09 6 6 -0.01 0.01 0.02 0.02 -0.01 0.00 0.00 -0.02 0.09 7 6 0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.26 8 8 0.16 -0.04 -0.01 -0.12 0.00 0.01 0.01 0.09 0.25 9 8 -0.03 0.02 -0.04 0.07 -0.06 0.06 0.00 -0.04 -0.23 10 8 -0.16 -0.04 0.01 0.12 0.00 -0.01 0.01 -0.09 0.25 11 8 0.03 0.02 0.04 -0.07 -0.06 -0.06 0.00 0.04 -0.23 12 17 0.44 0.18 -0.03 0.01 -0.21 0.01 0.27 0.18 0.05 13 17 0.16 0.07 -0.21 0.41 0.39 0.05 -0.02 -0.16 -0.23 14 17 -0.26 -0.18 -0.09 0.13 -0.07 0.15 -0.23 -0.01 -0.16 15 17 0.26 -0.18 0.09 -0.13 -0.07 -0.15 -0.23 0.01 -0.16 16 17 -0.44 0.18 0.03 -0.01 -0.21 -0.01 0.27 -0.18 0.05 17 17 -0.16 0.07 0.21 -0.41 0.39 -0.05 -0.02 0.16 -0.23 16 17 18 A A A Frequencies -- 160.3506 166.4895 196.9232 Red. masses -- 33.7811 34.2549 31.7756 Frc consts -- 0.5118 0.5594 0.7260 IR Inten -- 0.1252 0.2280 0.0989 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.32 0.00 0.32 0.00 0.00 0.16 0.00 0.01 2 15 -0.07 0.01 -0.01 0.02 -0.07 -0.01 -0.16 0.22 -0.02 3 15 0.07 0.01 0.01 0.02 0.07 -0.01 -0.16 -0.22 -0.02 4 6 0.00 0.14 0.00 0.14 0.00 0.02 0.09 0.00 0.02 5 6 -0.08 0.24 0.01 0.23 -0.09 0.00 0.19 -0.01 0.00 6 6 0.08 0.24 -0.01 0.23 0.09 0.00 0.19 0.01 0.00 7 6 0.00 0.14 0.00 0.14 0.00 0.02 0.09 0.00 0.02 8 8 0.01 -0.16 0.01 -0.16 0.01 0.03 -0.08 0.02 0.03 9 8 0.25 0.10 -0.03 0.06 0.25 -0.01 -0.05 0.22 -0.01 10 8 -0.01 -0.16 -0.01 -0.16 -0.01 0.03 -0.08 -0.02 0.03 11 8 -0.25 0.10 0.03 0.06 -0.25 -0.01 -0.05 -0.22 -0.01 12 17 -0.02 -0.30 -0.14 -0.30 0.08 -0.02 0.17 -0.23 -0.16 13 17 -0.07 -0.06 -0.08 -0.13 -0.32 0.15 -0.24 0.02 -0.18 14 17 -0.23 -0.19 0.21 -0.12 -0.02 -0.14 -0.05 0.04 0.33 15 17 0.23 -0.19 -0.21 -0.12 0.02 -0.14 -0.06 -0.04 0.33 16 17 0.02 -0.30 0.14 -0.30 -0.08 -0.02 0.17 0.24 -0.16 17 17 0.08 -0.06 0.08 -0.13 0.32 0.15 -0.24 -0.02 -0.18 19 20 21 A A A Frequencies -- 197.8018 203.7399 206.6309 Red. masses -- 33.6588 31.2540 33.0807 Frc consts -- 0.7759 0.7644 0.8322 IR Inten -- 0.0006 0.3185 0.0267 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 0.15 0.00 2 15 -0.02 0.00 0.28 0.01 0.00 -0.27 0.21 -0.19 0.01 3 15 0.02 0.00 -0.28 0.01 0.00 -0.27 -0.21 -0.19 -0.01 4 6 -0.04 0.00 0.01 0.00 0.05 0.15 0.00 0.09 0.00 5 6 0.00 0.00 0.05 -0.02 0.00 0.12 -0.02 0.17 0.01 6 6 0.00 0.00 -0.05 -0.02 0.00 0.12 0.02 0.17 -0.01 7 6 0.04 0.00 -0.01 0.00 -0.05 0.15 0.00 0.09 0.00 8 8 -0.10 0.01 0.00 0.01 0.11 0.15 0.00 -0.08 0.01 9 8 0.00 0.01 0.04 -0.01 -0.03 -0.12 0.12 0.08 0.00 10 8 0.10 0.01 0.00 0.01 -0.11 0.15 0.00 -0.08 -0.01 11 8 0.00 0.00 -0.05 -0.01 0.03 -0.12 -0.12 0.08 0.00 12 17 0.02 -0.15 0.32 0.01 0.17 -0.29 -0.25 0.17 0.07 13 17 0.16 -0.16 -0.30 -0.16 0.14 0.25 0.25 -0.17 0.22 14 17 -0.21 0.29 -0.08 0.17 -0.28 0.05 -0.10 -0.13 -0.29 15 17 0.21 0.29 0.08 0.17 0.28 0.05 0.10 -0.13 0.29 16 17 -0.02 -0.15 -0.32 0.01 -0.17 -0.29 0.25 0.17 -0.07 17 17 -0.16 -0.16 0.30 -0.16 -0.14 0.25 -0.25 -0.17 -0.22 22 23 24 A A A Frequencies -- 269.1109 269.9568 381.8514 Red. masses -- 34.2297 34.4332 13.5683 Frc consts -- 1.4605 1.4785 1.1656 IR Inten -- 30.4707 14.2148 11.7568 Atom AN X Y Z X Y Z X Y Z 1 42 0.13 0.00 0.00 0.00 0.12 0.00 -0.01 0.00 -0.07 2 15 -0.26 -0.22 -0.01 -0.24 -0.21 -0.01 0.00 0.00 0.02 3 15 -0.26 0.22 -0.01 0.24 -0.21 0.01 0.00 0.00 0.02 4 6 0.07 0.00 0.00 0.00 0.07 0.01 0.01 -0.49 0.21 5 6 0.08 0.01 0.00 0.02 0.06 0.00 -0.02 0.00 -0.31 6 6 0.08 -0.01 0.00 -0.02 0.06 0.00 -0.02 0.00 -0.31 7 6 0.07 0.00 0.00 0.00 0.07 -0.01 0.01 0.49 0.21 8 8 -0.04 0.00 0.01 0.00 -0.04 0.00 0.01 -0.19 0.24 9 8 0.00 0.07 0.00 0.05 0.01 0.00 0.01 0.00 0.14 10 8 -0.04 0.00 0.01 0.00 -0.04 0.00 0.01 0.19 0.24 11 8 0.00 -0.07 0.00 -0.05 0.01 0.00 0.01 0.00 0.14 12 17 0.05 -0.05 0.34 0.04 -0.04 0.35 0.01 0.02 -0.04 13 17 -0.22 0.25 -0.13 -0.18 0.25 -0.11 -0.02 0.01 0.00 14 17 0.19 -0.17 -0.20 0.19 -0.22 -0.24 0.00 -0.03 -0.02 15 17 0.19 0.17 -0.20 -0.19 -0.22 0.24 0.00 0.03 -0.02 16 17 0.05 0.05 0.34 -0.04 -0.04 -0.35 0.01 -0.02 -0.04 17 17 -0.22 -0.25 -0.13 0.18 0.25 0.11 -0.02 -0.01 0.00 25 26 27 A A A Frequencies -- 384.3606 408.3005 408.6468 Red. masses -- 13.2303 14.2561 18.2639 Frc consts -- 1.1516 1.4003 1.7970 IR Inten -- 0.0044 0.1559 7.7709 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.18 2 15 0.00 0.00 -0.06 0.00 0.03 -0.02 -0.01 -0.03 0.15 3 15 0.00 0.00 0.06 0.00 0.03 0.02 -0.01 0.03 0.15 4 6 0.57 0.00 -0.06 -0.07 0.06 -0.46 0.03 -0.36 -0.32 5 6 -0.01 0.00 -0.29 0.10 -0.08 0.01 -0.03 0.20 0.08 6 6 0.01 0.00 0.29 -0.10 -0.07 -0.02 -0.03 -0.20 0.08 7 6 -0.57 0.00 0.06 0.07 0.06 0.46 0.03 0.36 -0.32 8 8 0.23 0.00 0.01 0.01 0.00 0.50 -0.03 -0.14 -0.30 9 8 -0.01 -0.01 -0.14 -0.08 -0.10 0.02 -0.16 -0.11 -0.01 10 8 -0.23 0.00 -0.01 -0.01 -0.01 -0.50 -0.03 0.14 -0.31 11 8 0.01 -0.01 0.14 0.08 -0.10 -0.02 -0.16 0.11 -0.01 12 17 -0.03 -0.04 0.07 0.00 -0.01 0.01 0.04 0.06 -0.11 13 17 0.03 -0.01 0.01 0.01 -0.01 0.00 -0.03 0.01 -0.01 14 17 0.00 0.04 0.03 0.00 -0.01 0.00 0.00 -0.05 -0.04 15 17 0.00 0.04 -0.03 0.00 -0.01 0.00 0.00 0.05 -0.04 16 17 0.03 -0.04 -0.07 0.00 0.00 -0.01 0.04 -0.06 -0.11 17 17 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 412.7179 422.3512 424.6632 Red. masses -- 16.4151 25.3911 18.5205 Frc consts -- 1.6474 2.6686 1.9679 IR Inten -- 60.2496 2.6271 52.0973 Atom AN X Y Z X Y Z X Y Z 1 42 0.11 0.00 -0.08 -0.04 0.00 0.00 0.00 0.15 0.00 2 15 -0.06 -0.09 -0.06 -0.13 0.42 0.02 -0.21 0.00 -0.01 3 15 -0.06 0.09 -0.06 -0.13 -0.42 0.02 0.21 0.00 0.01 4 6 0.10 0.13 0.12 -0.05 0.02 0.01 -0.01 0.14 0.14 5 6 -0.07 0.46 -0.02 0.28 0.27 -0.02 0.36 -0.22 -0.03 6 6 -0.07 -0.46 -0.02 0.28 -0.27 -0.02 -0.36 -0.22 0.03 7 6 0.10 -0.13 0.12 -0.05 -0.02 0.01 0.01 0.14 -0.14 8 8 -0.03 0.05 0.12 0.02 0.01 0.00 -0.01 -0.05 -0.14 9 8 -0.36 -0.23 0.03 -0.13 0.08 0.01 -0.25 -0.34 0.02 10 8 -0.03 -0.05 0.12 0.02 -0.01 0.00 0.01 -0.05 0.14 11 8 -0.36 0.23 0.03 -0.13 -0.08 0.01 0.25 -0.34 -0.02 12 17 0.00 0.01 -0.01 -0.03 -0.06 0.09 0.03 0.03 -0.05 13 17 0.07 -0.02 0.02 0.15 -0.06 0.05 0.15 -0.04 0.05 14 17 0.00 0.08 0.05 0.02 -0.24 -0.15 0.01 0.02 0.01 15 17 0.00 -0.08 0.05 0.02 0.24 -0.15 -0.01 0.02 -0.01 16 17 0.00 -0.01 -0.01 -0.03 0.06 0.09 -0.03 0.03 0.05 17 17 0.07 0.02 0.02 0.15 0.06 0.05 -0.15 -0.04 -0.05 31 32 33 A A A Frequencies -- 443.5205 449.6886 457.3863 Red. masses -- 27.2104 29.1948 27.6152 Frc consts -- 3.1536 3.4784 3.4038 IR Inten -- 334.7672 2.1192 86.9866 Atom AN X Y Z X Y Z X Y Z 1 42 0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.08 0.00 2 15 0.45 0.20 0.04 -0.04 0.06 0.54 0.36 -0.35 0.06 3 15 0.45 -0.20 0.04 0.04 0.06 -0.54 -0.36 -0.35 -0.06 4 6 0.10 0.07 0.02 0.20 -0.02 -0.04 0.02 0.19 0.04 5 6 -0.25 0.07 -0.01 -0.01 0.00 -0.16 0.17 -0.10 -0.04 6 6 -0.25 -0.07 -0.01 0.01 0.00 0.16 -0.17 -0.10 0.04 7 6 0.10 -0.07 0.02 -0.20 -0.02 0.04 -0.02 0.19 -0.04 8 8 -0.03 0.02 0.03 0.06 0.01 0.03 0.01 -0.07 -0.03 9 8 -0.12 -0.20 0.02 -0.01 -0.01 -0.07 -0.14 -0.17 0.00 10 8 -0.03 -0.02 0.03 -0.06 0.01 -0.03 -0.01 -0.07 0.03 11 8 -0.12 0.20 0.02 0.01 -0.01 0.07 0.14 -0.17 0.00 12 17 -0.07 -0.08 0.11 0.07 0.10 -0.24 0.00 0.04 -0.05 13 17 -0.26 0.06 -0.08 -0.06 0.02 -0.05 -0.24 0.09 -0.08 14 17 -0.02 -0.10 -0.06 0.02 -0.17 -0.14 -0.03 0.15 0.08 15 17 -0.02 0.09 -0.06 -0.02 -0.17 0.14 0.03 0.15 -0.08 16 17 -0.07 0.08 0.11 -0.07 0.10 0.24 0.00 0.04 0.05 17 17 -0.26 -0.06 -0.08 0.06 0.02 0.05 0.24 0.09 0.08 34 35 36 A A A Frequencies -- 466.2900 477.0606 483.1197 Red. masses -- 24.5979 15.2099 27.7272 Frc consts -- 3.1511 2.0395 3.8130 IR Inten -- 178.1438 87.7114 249.8040 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 -0.08 -0.08 0.00 0.01 0.00 0.03 0.00 2 15 -0.02 -0.06 0.46 0.17 -0.13 -0.05 0.31 0.42 -0.02 3 15 -0.02 0.06 0.46 0.17 0.13 -0.05 -0.31 0.42 0.02 4 6 -0.05 0.36 0.11 -0.31 -0.03 0.01 -0.01 0.06 0.08 5 6 0.07 0.03 -0.15 0.46 0.28 -0.02 0.15 -0.13 -0.01 6 6 0.07 -0.03 -0.15 0.46 -0.28 -0.02 -0.15 -0.13 0.01 7 6 -0.05 -0.36 0.11 -0.31 0.03 0.01 0.01 0.06 -0.08 8 8 0.03 0.11 0.10 0.11 -0.01 -0.02 -0.01 -0.02 -0.11 9 8 0.00 0.05 0.04 -0.07 0.20 0.00 -0.16 -0.19 0.01 10 8 0.03 -0.11 0.10 0.11 0.01 -0.02 0.01 -0.02 0.11 11 8 0.00 -0.05 0.04 -0.07 -0.20 0.00 0.16 -0.19 -0.01 12 17 0.06 0.10 -0.21 -0.02 0.00 0.02 -0.07 -0.11 0.15 13 17 -0.06 0.02 -0.05 -0.07 0.03 -0.02 -0.12 0.00 -0.03 14 17 0.01 -0.09 -0.09 -0.02 0.04 0.03 -0.01 -0.19 -0.11 15 17 0.01 0.09 -0.09 -0.02 -0.04 0.03 0.01 -0.19 0.11 16 17 0.06 -0.10 -0.21 -0.02 0.00 0.02 0.07 -0.11 -0.15 17 17 -0.06 -0.02 -0.05 -0.07 -0.03 -0.02 0.12 0.00 0.03 37 38 39 A A A Frequencies -- 512.0454 528.9135 567.0616 Red. masses -- 12.3705 12.3850 15.0392 Frc consts -- 1.9110 2.0413 2.8493 IR Inten -- 0.0435 0.0448 114.4751 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.17 2 15 0.00 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 0.08 3 15 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.08 4 6 0.33 -0.02 -0.02 -0.02 -0.39 -0.02 0.02 -0.23 0.07 5 6 0.06 0.00 0.59 0.41 0.36 -0.05 0.05 0.00 0.61 6 6 -0.06 0.00 -0.59 -0.41 0.36 0.05 0.05 0.00 0.61 7 6 -0.33 -0.02 0.02 0.02 -0.39 0.02 0.02 0.23 0.07 8 8 0.09 0.01 -0.01 -0.01 0.13 0.00 0.00 -0.05 0.09 9 8 0.01 -0.01 0.19 0.12 -0.12 -0.01 -0.01 0.00 -0.18 10 8 -0.09 0.01 0.01 0.01 0.13 0.00 0.00 0.05 0.09 11 8 -0.01 -0.01 -0.19 -0.12 -0.12 0.01 -0.01 0.00 -0.18 12 17 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 17 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 14 17 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 15 17 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 16 17 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 17 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 586.1616 599.9580 1938.6857 Red. masses -- 14.5769 14.5829 13.4059 Frc consts -- 2.9509 3.0927 29.6867 IR Inten -- 109.5092 113.4169 1595.3072 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.00 0.01 0.00 -0.16 0.00 0.00 0.00 0.00 2 15 0.04 -0.05 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 3 15 0.04 0.05 0.00 0.03 0.03 0.00 0.00 0.00 0.00 4 6 0.63 0.01 -0.04 0.01 0.53 0.02 0.03 -0.02 0.56 5 6 0.19 0.09 -0.02 0.26 0.31 -0.01 0.07 -0.08 -0.01 6 6 0.19 -0.09 -0.02 -0.26 0.31 0.01 0.07 0.08 -0.01 7 6 0.63 -0.01 -0.04 -0.01 0.53 -0.02 0.03 0.02 0.56 8 8 -0.19 0.00 0.01 0.00 -0.15 0.01 -0.02 -0.02 -0.41 9 8 0.00 0.09 0.00 0.13 -0.02 -0.01 -0.05 -0.06 0.00 10 8 -0.19 0.00 0.01 0.00 -0.15 -0.01 -0.02 0.02 -0.41 11 8 0.00 -0.09 0.00 -0.13 -0.02 0.01 -0.05 0.06 0.00 12 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1941.5602 1952.6075 2019.5142 Red. masses -- 13.3581 13.3433 13.2981 Frc consts -- 29.6686 29.9740 31.9545 IR Inten -- 822.8398 592.7449 540.5465 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.01 0.00 0.11 0.02 -0.02 0.35 0.03 -0.02 0.46 5 6 -0.37 0.42 0.03 -0.30 0.34 0.02 0.23 -0.26 -0.02 6 6 -0.37 -0.42 0.03 0.30 0.35 -0.03 -0.23 -0.26 0.02 7 6 0.01 0.00 0.11 -0.02 -0.02 -0.35 -0.03 -0.02 -0.46 8 8 0.00 0.00 -0.08 0.01 0.01 0.24 0.02 0.01 0.32 9 8 0.27 0.30 -0.02 -0.22 -0.25 0.02 0.16 0.18 -0.01 10 8 0.00 0.00 -0.08 -0.01 0.01 -0.24 -0.02 0.01 -0.32 11 8 0.27 -0.30 -0.02 0.22 -0.25 -0.02 -0.16 0.18 0.01 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 15 and mass 30.97376 Atom 3 has atomic number 15 and mass 30.97376 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 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7413.979949774.54893********** X 1.00000 0.00000 0.00028 Y 0.00000 1.00000 0.00000 Z -0.00028 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01168 0.00886 0.00758 Rotational constants (GHZ): 0.24342 0.18464 0.15785 Zero-point vibrational energy 114416.3 (Joules/Mol) 27.34616 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.51 28.95 65.90 72.46 89.87 (Kelvin) 101.41 114.14 122.43 124.21 133.78 141.40 160.13 167.20 174.81 201.02 230.71 239.54 283.33 284.59 293.14 297.30 387.19 388.41 549.40 553.01 587.45 587.95 593.81 607.67 610.99 638.13 647.00 658.08 670.89 686.38 695.10 736.72 760.99 815.87 843.35 863.20 2789.33 2793.47 2809.36 2905.63 Zero-point correction= 0.043579 (Hartree/Particle) Thermal correction to Energy= 0.067037 Thermal correction to Enthalpy= 0.067981 Thermal correction to Gibbs Free Energy= -0.014434 Sum of electronic and zero-point Energies= -623.649333 Sum of electronic and thermal Energies= -623.625876 Sum of electronic and thermal Enthalpies= -623.624932 Sum of electronic and thermal Free Energies= -623.707346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.066 73.775 173.456 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.070 Vibrational 40.289 67.813 93.981 Vibration 1 0.593 1.987 7.737 Vibration 2 0.593 1.986 6.622 Vibration 3 0.595 1.979 4.991 Vibration 4 0.595 1.977 4.803 Vibration 5 0.597 1.972 4.378 Vibration 6 0.598 1.968 4.140 Vibration 7 0.600 1.963 3.907 Vibration 8 0.601 1.960 3.770 Vibration 9 0.601 1.959 3.742 Vibration 10 0.602 1.954 3.596 Vibration 11 0.604 1.950 3.488 Vibration 12 0.607 1.940 3.246 Vibration 13 0.608 1.936 3.162 Vibration 14 0.609 1.931 3.076 Vibration 15 0.615 1.914 2.808 Vibration 16 0.622 1.891 2.546 Vibration 17 0.624 1.884 2.475 Vibration 18 0.636 1.844 2.162 Vibration 19 0.637 1.843 2.153 Vibration 20 0.639 1.835 2.099 Vibration 21 0.641 1.830 2.073 Vibration 22 0.674 1.730 1.602 Vibration 23 0.674 1.728 1.596 Vibration 24 0.751 1.509 1.032 Vibration 25 0.753 1.504 1.022 Vibration 26 0.773 1.452 0.933 Vibration 27 0.773 1.451 0.931 Vibration 28 0.776 1.443 0.917 Vibration 29 0.785 1.422 0.884 Vibration 30 0.787 1.417 0.876 Vibration 31 0.803 1.375 0.816 Vibration 32 0.809 1.362 0.797 Vibration 33 0.816 1.345 0.774 Vibration 34 0.824 1.325 0.748 Vibration 35 0.834 1.301 0.718 Vibration 36 0.839 1.287 0.702 Vibration 37 0.867 1.223 0.629 Vibration 38 0.884 1.186 0.590 Vibration 39 0.923 1.103 0.510 Vibration 40 0.943 1.061 0.474 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.435482D+07 6.638970 15.286794 Total V=0 0.482855D+27 26.683817 61.441760 Vib (Bot) 0.101723D-08 -8.992582 -20.706185 Vib (Bot) 1 0.180523D+02 1.256532 2.893273 Vib (Bot) 2 0.102962D+02 1.012677 2.331775 Vib (Bot) 3 0.451529D+01 0.654686 1.507470 Vib (Bot) 4 0.410478D+01 0.613290 1.412152 Vib (Bot) 5 0.330518D+01 0.519194 1.195489 Vib (Bot) 6 0.292579D+01 0.466243 1.073563 Vib (Bot) 7 0.259615D+01 0.414330 0.954031 Vib (Bot) 8 0.241829D+01 0.383508 0.883060 Vib (Bot) 9 0.238305D+01 0.377132 0.868380 Vib (Bot) 10 0.221008D+01 0.344408 0.793028 Vib (Bot) 11 0.208896D+01 0.319929 0.736665 Vib (Bot) 12 0.183968D+01 0.264741 0.609589 Vib (Bot) 13 0.176006D+01 0.245529 0.565350 Vib (Bot) 14 0.168133D+01 0.225653 0.519585 Vib (Bot) 15 0.145548D+01 0.163006 0.375334 Vib (Bot) 16 0.126064D+01 0.100590 0.231617 Vib (Bot) 17 0.121182D+01 0.083437 0.192120 Vib (Bot) 18 0.101374D+01 0.005925 0.013643 Vib (Bot) 19 0.100890D+01 0.003848 0.008860 Vib (Bot) 20 0.977265D+00 -0.009988 -0.022997 Vib (Bot) 21 0.962502D+00 -0.016599 -0.038220 Vib (Bot) 22 0.718473D+00 -0.143589 -0.330627 Vib (Bot) 23 0.715914D+00 -0.145139 -0.334195 Vib (Bot) 24 0.472884D+00 -0.325246 -0.748906 Vib (Bot) 25 0.468967D+00 -0.328858 -0.757223 Vib (Bot) 26 0.433864D+00 -0.362646 -0.835024 Vib (Bot) 27 0.433384D+00 -0.363127 -0.836130 Vib (Bot) 28 0.427803D+00 -0.368757 -0.849093 Vib (Bot) 29 0.414994D+00 -0.381958 -0.879490 Vib (Bot) 30 0.412001D+00 -0.385102 -0.886729 Vib (Bot) 31 0.388676D+00 -0.410412 -0.945009 Vib (Bot) 32 0.381443D+00 -0.418570 -0.963793 Vib (Bot) 33 0.372672D+00 -0.428673 -0.987056 Vib (Bot) 34 0.362865D+00 -0.440255 -1.013724 Vib (Bot) 35 0.351460D+00 -0.454124 -1.045660 Vib (Bot) 36 0.345253D+00 -0.461862 -1.063478 Vib (Bot) 37 0.317527D+00 -0.498220 -1.147194 Vib (Bot) 38 0.302679D+00 -0.519018 -1.195084 Vib (Bot) 39 0.272196D+00 -0.565118 -1.301233 Vib (Bot) 40 0.258360D+00 -0.587774 -1.353401 Vib (Bot) 41 0.248894D+00 -0.603985 -1.390726 Vib (V=0) 0.112789D+12 11.052265 25.448781 Vib (V=0) 1 0.185592D+02 1.268560 2.920966 Vib (V=0) 2 0.108083D+02 1.033759 2.380318 Vib (V=0) 3 0.504289D+01 0.702680 1.617980 Vib (V=0) 4 0.463512D+01 0.666061 1.533662 Vib (V=0) 5 0.384278D+01 0.584646 1.346196 Vib (V=0) 6 0.346820D+01 0.540104 1.243636 Vib (V=0) 7 0.314386D+01 0.497464 1.145452 Vib (V=0) 8 0.296944D+01 0.472674 1.088372 Vib (V=0) 9 0.293494D+01 0.467598 1.076685 Vib (V=0) 10 0.276593D+01 0.441842 1.017378 Vib (V=0) 11 0.264796D+01 0.422912 0.973790 Vib (V=0) 12 0.240641D+01 0.381370 0.878137 Vib (V=0) 13 0.232971D+01 0.367301 0.845742 Vib (V=0) 14 0.225410D+01 0.352973 0.812751 Vib (V=0) 15 0.203897D+01 0.309410 0.712443 Vib (V=0) 16 0.185617D+01 0.268618 0.618517 Vib (V=0) 17 0.181092D+01 0.257898 0.593832 Vib (V=0) 18 0.163034D+01 0.212277 0.488787 Vib (V=0) 19 0.162600D+01 0.211121 0.486123 Vib (V=0) 20 0.159775D+01 0.203508 0.468594 Vib (V=0) 21 0.158462D+01 0.199926 0.460347 Vib (V=0) 22 0.137533D+01 0.138407 0.318694 Vib (V=0) 23 0.137323D+01 0.137744 0.317167 Vib (V=0) 24 0.118820D+01 0.074889 0.172439 Vib (V=0) 25 0.118551D+01 0.073907 0.170177 Vib (V=0) 26 0.116200D+01 0.065204 0.150139 Vib (V=0) 27 0.116168D+01 0.065087 0.149868 Vib (V=0) 28 0.115804D+01 0.063723 0.146728 Vib (V=0) 29 0.114978D+01 0.060617 0.139575 Vib (V=0) 30 0.114788D+01 0.059895 0.137914 Vib (V=0) 31 0.113330D+01 0.054345 0.125134 Vib (V=0) 32 0.112889D+01 0.052650 0.121232 Vib (V=0) 33 0.112361D+01 0.050614 0.116543 Vib (V=0) 34 0.111780D+01 0.048362 0.111358 Vib (V=0) 35 0.111117D+01 0.045779 0.105410 Vib (V=0) 36 0.110762D+01 0.044390 0.102212 Vib (V=0) 37 0.109230D+01 0.038343 0.088289 Vib (V=0) 38 0.108448D+01 0.035221 0.081099 Vib (V=0) 39 0.106929D+01 0.029095 0.066994 Vib (V=0) 40 0.106281D+01 0.026454 0.060912 Vib (V=0) 41 0.105852D+01 0.024700 0.056875 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.103040D+08 7.013005 16.148041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000004514 -0.000027033 0.000002448 2 15 0.000010478 -0.000000792 0.000006240 3 15 -0.000007095 0.000005901 -0.000012072 4 6 0.000002114 0.000004376 0.000022425 5 6 -0.000003364 0.000007610 0.000001827 6 6 -0.000000055 0.000003089 -0.000004111 7 6 -0.000008294 0.000000417 -0.000020582 8 8 0.000002046 0.000001408 0.000019432 9 8 0.000002216 0.000002556 0.000000817 10 8 0.000000553 -0.000000791 -0.000020962 11 8 0.000000169 -0.000000141 0.000000172 12 17 -0.000002924 -0.000000180 0.000001651 13 17 -0.000008630 0.000004592 -0.000003496 14 17 0.000001956 -0.000000918 -0.000003639 15 17 -0.000004825 -0.000003106 0.000006477 16 17 0.000004252 -0.000000385 -0.000000332 17 17 0.000006889 0.000003395 0.000003706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027033 RMS 0.000008159 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 --- 0.00016 0.00049 0.00167 0.00252 0.00282 Eigenvalues --- 0.00391 0.00436 0.00509 0.00567 0.00641 Eigenvalues --- 0.00665 0.01567 0.01727 0.01908 0.02184 Eigenvalues --- 0.03160 0.03395 0.04659 0.04923 0.04961 Eigenvalues --- 0.05288 0.07505 0.07508 0.08952 0.09155 Eigenvalues --- 0.09372 0.09495 0.11188 0.11630 0.11894 Eigenvalues --- 0.12371 0.13168 0.22605 0.23965 0.24398 Eigenvalues --- 0.24784 0.24924 0.27658 0.44703 0.47053 Eigenvalues --- 0.48216 1.94352 1.94551 1.96500 2.09568 Angle between quadratic step and forces= 86.15 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000003 -0.000005 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 Y1 1.90606 -0.00003 0.00000 -0.00017 -0.00017 1.90589 Z1 0.00003 0.00000 0.00000 -0.00011 -0.00012 -0.00009 X2 -3.42938 0.00001 0.00000 -0.00007 -0.00007 -3.42945 Y2 -1.27686 0.00000 0.00000 -0.00003 -0.00003 -1.27689 Z2 0.05506 0.00001 0.00000 0.00018 0.00017 0.05523 X3 3.42947 -0.00001 0.00000 0.00003 0.00003 3.42950 Y3 -1.27677 0.00001 0.00000 0.00004 0.00004 -1.27673 Z3 -0.05497 -0.00001 0.00000 0.00007 0.00006 -0.05491 X4 -0.22132 0.00000 0.00000 -0.00022 -0.00022 -0.22154 Y4 1.95054 0.00000 0.00000 -0.00034 -0.00034 1.95020 Z4 -3.87635 0.00002 0.00000 -0.00009 -0.00010 -3.87644 X5 -2.62438 0.00000 0.00000 0.00010 0.00010 -2.62428 Y5 4.67403 0.00001 0.00000 0.00003 0.00002 4.67405 Z5 0.17581 0.00000 0.00000 0.00013 0.00013 0.17593 X6 2.62405 0.00000 0.00000 -0.00002 -0.00001 2.62404 Y6 4.67430 0.00000 0.00000 -0.00014 -0.00015 4.67415 Z6 -0.17586 0.00000 0.00000 -0.00068 -0.00069 -0.17655 X7 0.22133 -0.00001 0.00000 0.00010 0.00011 0.22144 Y7 1.95073 0.00000 0.00000 0.00010 0.00010 1.95083 Z7 3.87639 -0.00002 0.00000 -0.00013 -0.00014 3.87626 X8 0.34401 0.00000 0.00000 0.00020 0.00020 0.34421 Y8 2.03906 0.00000 0.00000 0.00032 0.00032 2.03938 Z8 6.09110 0.00002 0.00000 -0.00013 -0.00013 6.09097 X9 4.09148 0.00000 0.00000 -0.00007 -0.00006 4.09141 Y9 6.33978 0.00000 0.00000 -0.00013 -0.00013 6.33965 Z9 -0.29642 0.00000 0.00000 -0.00108 -0.00109 -0.29752 X10 -0.34405 0.00000 0.00000 -0.00027 -0.00027 -0.34432 Y10 2.03890 0.00000 0.00000 -0.00050 -0.00050 2.03840 Z10 -6.09105 -0.00002 0.00000 -0.00011 -0.00012 -6.09117 X11 -4.09201 0.00000 0.00000 0.00028 0.00028 -4.09173 Y11 6.33934 0.00000 0.00000 0.00016 0.00015 6.33949 Z11 0.29627 0.00000 0.00000 0.00037 0.00037 0.29663 X12 -4.48425 0.00000 0.00000 0.00038 0.00039 -4.48386 Y12 -2.97199 0.00000 0.00000 -0.00070 -0.00070 -2.97269 Z12 3.51644 0.00000 0.00000 -0.00001 -0.00001 3.51643 X13 -7.00359 -0.00001 0.00000 -0.00035 -0.00035 -7.00393 Y13 -0.01883 0.00000 0.00000 0.00040 0.00040 -0.01843 Z13 -1.23358 0.00000 0.00000 0.00107 0.00107 -1.23251 X14 -2.99082 0.00000 0.00000 -0.00052 -0.00052 -2.99134 Y14 -4.51833 0.00000 0.00000 0.00051 0.00051 -4.51783 Z14 -2.25356 0.00000 0.00000 -0.00069 -0.00069 -2.25425 X15 2.99237 0.00000 0.00000 -0.00080 -0.00080 2.99156 Y15 -4.51670 0.00000 0.00000 -0.00059 -0.00059 -4.51730 Z15 2.25601 0.00001 0.00000 -0.00087 -0.00088 2.25513 X16 4.48215 0.00000 0.00000 0.00182 0.00181 4.48396 Y16 -2.97413 0.00000 0.00000 0.00106 0.00105 -2.97308 Z16 -3.51594 0.00000 0.00000 0.00012 0.00011 -3.51583 X17 7.00453 0.00001 0.00000 -0.00059 -0.00059 7.00394 Y17 -0.01791 0.00000 0.00000 0.00002 0.00002 -0.01789 Z17 1.23054 0.00000 0.00000 0.00206 0.00205 1.23259 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002048 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-7.926362D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad