Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/25710/Gau-20804.inp -scrdir=/home/scan-user-1/run/25710/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 20805. 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.3634344.cx1/rwf %NoSave ---------------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 extr abasis 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 trans freq extra --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0.06167 0.00075 C -0.00006 -1.99425 -0.00306 C -0.00002 2.11911 0.00517 C 0.0002 0.08608 2.05764 C -0.00015 0.0943 -2.05602 O 0.00037 0.12038 3.23158 O -0.00002 3.29287 0.00791 O -0.00024 0.13327 -3.22983 O -0.00013 -3.16952 -0.00505 P 2.42121 -0.00741 -0.00015 P -2.42121 -0.00737 -0.00003 Cl 3.34753 -1.0089 -1.62118 Cl 3.51959 1.80297 -0.00256 Cl 3.35003 -1.00626 1.62104 Cl -3.51972 1.80292 -0.00457 Cl -3.35012 -1.0045 1.62217 Cl -3.34729 -1.01069 -1.62008 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 0.000000 0.061665 0.000750 2 6 0 -0.000056 -1.994247 -0.003061 3 6 0 -0.000018 2.119106 0.005165 4 6 0 0.000203 0.086076 2.057645 5 6 0 -0.000147 0.094300 -2.056022 6 8 0 0.000367 0.120383 3.231583 7 8 0 -0.000020 3.292875 0.007906 8 8 0 -0.000237 0.133265 -3.229829 9 8 0 -0.000126 -3.169522 -0.005045 10 15 0 2.421211 -0.007408 -0.000152 11 15 0 -2.421211 -0.007368 -0.000030 12 17 0 3.347526 -1.008898 -1.621182 13 17 0 3.519594 1.802971 -0.002557 14 17 0 3.350025 -1.006260 1.621044 15 17 0 -3.519723 1.802919 -0.004573 16 17 0 -3.350124 -1.004497 1.622170 17 17 0 -3.347286 -1.010689 -1.620080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.055916 0.000000 3 C 2.057446 4.113361 0.000000 4 C 2.057040 2.928183 2.888925 0.000000 5 C 2.057031 2.928596 2.889348 4.113675 0.000000 6 O 3.231367 3.864529 3.795348 1.174439 5.287669 7 O 3.231218 5.287133 1.173772 3.805915 3.806663 8 O 3.231372 3.865015 3.795886 5.287685 1.174454 9 O 3.231192 1.175277 5.288638 3.854038 3.854743 10 P 2.422196 3.132103 3.222490 3.178765 3.178037 11 P 2.422195 3.132042 3.222436 3.178994 3.177891 12 Cl 3.870749 3.846496 4.861632 5.092868 3.551485 13 Cl 3.926793 5.177528 3.533790 4.424734 4.418693 14 Cl 3.871496 3.851867 4.858165 3.550370 5.094674 15 Cl 3.926887 5.177502 3.533892 4.426079 4.417605 16 Cl 3.871568 3.852783 4.857449 3.550166 5.094978 17 Cl 3.870576 3.845268 4.862226 5.092567 3.551674 6 7 8 9 10 6 O 0.000000 7 O 4.522919 0.000000 8 O 6.461425 4.523943 0.000000 9 O 4.615110 6.462410 4.616019 0.000000 10 P 4.039917 4.093201 4.039061 3.982695 0.000000 11 P 4.040258 4.093145 4.038873 3.982574 4.842422 12 Cl 6.002339 5.689046 3.885846 4.299648 2.118674 13 Cl 5.067122 3.821990 5.058894 6.092136 2.117528 14 Cl 3.883731 5.683975 6.004477 4.306667 2.118650 15 Cl 5.068991 3.822098 5.057351 6.092022 6.210636 16 Cl 3.883472 5.682997 6.004843 4.307859 6.077370 17 Cl 6.002061 5.689920 3.886214 4.297950 6.075055 11 12 13 14 15 11 P 0.000000 12 Cl 6.075321 0.000000 13 Cl 6.210515 3.249025 0.000000 14 Cl 6.077239 3.242228 3.249094 0.000000 15 Cl 2.117519 7.594659 7.039317 7.597865 0.000000 16 Cl 2.118650 7.441631 7.597015 6.700149 3.249099 17 Cl 2.118686 6.694812 7.595203 7.440355 3.248998 16 17 16 Cl 0.000000 17 Cl 3.242257 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 0.000000 0.061665 0.000750 2 6 0 -0.000056 -1.994247 -0.003061 3 6 0 -0.000018 2.119106 0.005165 4 6 0 0.000203 0.086076 2.057645 5 6 0 -0.000147 0.094300 -2.056022 6 8 0 0.000367 0.120383 3.231583 7 8 0 -0.000020 3.292875 0.007906 8 8 0 -0.000237 0.133265 -3.229829 9 8 0 -0.000126 -3.169522 -0.005045 10 15 0 2.421211 -0.007408 -0.000152 11 15 0 -2.421211 -0.007368 -0.000030 12 17 0 3.347526 -1.008898 -1.621182 13 17 0 3.519594 1.802971 -0.002557 14 17 0 3.350025 -1.006260 1.621044 15 17 0 -3.519723 1.802919 -0.004573 16 17 0 -3.350124 -1.004497 1.622170 17 17 0 -3.347286 -1.010689 -1.620080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140587 0.1403387 0.1402166 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 1012.4307252592 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= 3344 LenP2D= 12677. 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 SCF Done: E(RB3LYP) = -623.694156104 A.U. after 20 cycles Convg = 0.5458D-09 -V/T = 2.2180 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= 3344 LenP2D= 12677. 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= 4.24D+02 1.01D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 9.13D+01 1.70D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.13D+00 1.85D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.88D-03 1.50D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.53D-05 1.08D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.12D-08 5.39D-05. 33 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 9.40D-11 1.34D-06. 8 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.30D-13 9.18D-08. 2 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 1.73D-16 2.56D-09. Inverted reduced A of dimension 349 with in-core refinement. Isotropic polarizability for W= 0.000000 213.35 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 --- -2.3113 -1.9719 0.0003 0.0005 0.0005 3.0102 Low frequencies --- 4.7056 7.0819 40.4783 Diagonal vibrational polarizability: 144.1659505 54.6720308 123.0818857 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 -- 4.5855 7.0462 40.4783 Red. masses -- 22.2714 34.5973 25.8840 Frc consts -- 0.0003 0.0010 0.0250 IR Inten -- 0.0547 0.0000 0.1130 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.16 0.00 2 6 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.16 0.00 3 6 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.16 0.00 4 6 0.00 -0.21 0.05 0.05 0.00 0.00 0.00 0.26 0.00 5 6 0.00 0.21 0.05 -0.05 0.00 0.00 0.00 0.26 0.00 6 8 0.00 -0.33 0.05 0.08 0.00 0.00 0.00 0.38 0.00 7 8 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.32 0.05 -0.08 0.00 0.00 0.00 0.38 0.01 9 8 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.16 0.00 10 15 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.04 0.00 11 15 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.04 0.00 12 17 -0.08 -0.19 0.06 0.04 0.35 -0.20 -0.16 -0.19 0.00 13 17 0.00 0.00 -0.29 0.00 0.00 0.40 0.25 -0.20 0.00 14 17 0.09 0.20 0.06 -0.04 -0.35 -0.20 -0.16 -0.19 0.00 15 17 0.00 0.00 -0.29 0.00 0.00 -0.41 -0.25 -0.20 0.00 16 17 -0.09 0.19 0.06 -0.04 0.35 0.20 0.16 -0.19 0.00 17 17 0.08 -0.19 0.06 0.04 -0.35 0.21 0.16 -0.19 0.00 4 5 6 A A A Frequencies -- 44.1064 74.3154 80.1490 Red. masses -- 24.3975 16.4065 19.0732 Frc consts -- 0.0280 0.0534 0.0722 IR Inten -- 0.0559 0.0035 1.0256 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.13 2 6 0.00 0.00 0.34 0.35 0.00 0.00 0.00 0.00 0.13 3 6 0.00 0.00 0.16 0.01 0.00 0.00 0.00 0.00 0.20 4 6 0.00 0.06 0.14 -0.14 0.00 0.00 0.00 0.02 -0.14 5 6 0.00 -0.07 0.14 -0.14 0.00 0.00 0.00 -0.02 -0.14 6 8 0.00 0.10 0.14 -0.31 0.00 0.00 0.00 0.06 -0.14 7 8 0.00 0.00 0.22 0.10 0.00 0.00 0.00 0.00 0.68 8 8 0.00 -0.10 0.14 -0.32 0.00 0.00 0.00 -0.05 -0.14 9 8 0.00 0.00 0.53 0.76 0.00 0.00 0.00 0.00 0.51 10 15 0.00 0.00 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.08 11 15 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.08 12 17 -0.20 0.07 -0.21 -0.08 -0.03 0.00 0.16 -0.01 0.02 13 17 0.00 0.00 -0.12 0.11 -0.04 0.00 0.00 0.00 0.00 14 17 0.21 -0.07 -0.21 -0.08 -0.03 0.01 -0.16 0.01 0.02 15 17 0.00 0.00 -0.12 0.11 0.04 0.00 0.00 0.00 0.00 16 17 -0.21 -0.07 -0.21 -0.08 0.03 -0.01 0.16 0.01 0.02 17 17 0.20 0.07 -0.21 -0.08 0.03 0.00 -0.16 -0.01 0.02 7 8 9 A A A Frequencies -- 81.5078 84.2386 84.6165 Red. masses -- 18.9002 16.2347 17.2899 Frc consts -- 0.0740 0.0679 0.0729 IR Inten -- 1.0725 0.0108 0.0001 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.14 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.14 0.00 0.32 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.17 0.00 -0.12 0.00 0.00 0.30 0.00 0.00 5 6 0.00 0.17 0.01 -0.17 0.00 0.00 -0.28 0.00 0.00 6 8 0.00 0.61 -0.02 -0.30 0.00 0.00 0.63 0.00 0.00 7 8 0.00 -0.14 0.00 0.68 0.00 0.00 -0.07 0.00 0.00 8 8 0.00 0.61 0.02 -0.41 0.00 0.00 -0.57 0.00 0.00 9 8 0.00 -0.14 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 10 15 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 11 15 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.02 12 17 0.09 0.00 0.00 0.08 0.06 0.00 0.12 -0.04 0.08 13 17 -0.18 0.02 0.00 -0.06 0.05 0.00 0.01 -0.01 0.05 14 17 0.09 0.00 0.00 0.05 0.06 0.01 -0.14 0.03 0.08 15 17 0.18 0.02 0.00 -0.06 -0.05 0.00 0.01 0.01 -0.05 16 17 -0.09 0.00 0.00 0.05 -0.06 -0.01 -0.14 -0.03 -0.08 17 17 -0.09 0.00 0.00 0.08 -0.06 0.00 0.12 0.04 -0.08 10 11 12 A A A Frequencies -- 88.1495 97.5102 116.8987 Red. masses -- 15.5791 17.7612 31.0789 Frc consts -- 0.0713 0.0995 0.2502 IR Inten -- 0.0066 0.2213 0.0002 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 -0.19 0.08 0.00 0.00 -0.10 0.00 0.00 3 6 0.00 0.00 0.16 0.20 0.00 0.00 0.02 0.00 0.00 4 6 0.00 0.18 0.03 0.14 0.00 0.00 0.03 0.00 0.00 5 6 0.00 -0.18 0.02 0.14 0.00 0.00 0.04 0.00 0.00 6 8 0.00 0.47 0.02 0.44 0.00 0.00 0.09 0.00 0.00 7 8 0.00 0.00 0.39 0.57 0.00 0.00 0.18 0.00 0.00 8 8 0.00 -0.47 0.02 0.44 0.00 0.00 0.11 0.00 0.00 9 8 0.00 0.00 -0.52 0.31 0.00 0.00 -0.34 0.00 0.00 10 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 0.22 -0.01 11 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 -0.22 0.01 12 17 -0.03 0.00 -0.01 -0.09 0.01 0.00 -0.20 0.18 -0.09 13 17 0.00 0.00 0.00 -0.15 0.03 0.00 0.43 -0.01 -0.01 14 17 0.03 0.00 -0.01 -0.10 0.01 0.00 -0.23 0.18 0.08 15 17 0.00 0.00 0.00 -0.15 -0.03 0.00 0.43 0.01 0.01 16 17 -0.03 0.00 -0.01 -0.10 -0.01 0.00 -0.23 -0.18 -0.08 17 17 0.03 0.00 -0.01 -0.09 -0.01 0.00 -0.20 -0.18 0.09 13 14 15 A A A Frequencies -- 116.9954 123.8944 146.4947 Red. masses -- 31.6742 34.4981 31.2986 Frc consts -- 0.2554 0.3120 0.3957 IR Inten -- 0.0000 0.0088 0.4584 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 0.18 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 4 6 0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.24 5 6 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.24 6 8 0.27 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.24 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 8 8 -0.26 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.24 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 10 15 0.00 0.01 0.22 0.22 0.00 0.00 0.00 0.00 -0.06 11 15 0.00 -0.01 -0.22 -0.22 0.00 0.00 0.00 0.00 -0.06 12 17 -0.40 -0.06 0.06 0.36 0.03 0.04 0.29 0.17 -0.01 13 17 0.02 0.00 0.23 0.42 -0.09 0.00 0.00 0.00 -0.34 14 17 0.38 0.07 0.07 0.36 0.03 -0.04 -0.29 -0.17 -0.01 15 17 0.02 0.00 -0.23 -0.42 -0.09 0.00 0.00 0.00 -0.34 16 17 0.38 -0.07 -0.07 -0.36 0.03 -0.04 0.29 -0.17 -0.01 17 17 -0.40 0.06 -0.06 -0.36 0.03 0.04 -0.29 0.17 -0.01 16 17 18 A A A Frequencies -- 148.1229 192.5930 193.1456 Red. masses -- 31.2925 33.5839 37.9259 Frc consts -- 0.4045 0.7339 0.8336 IR Inten -- 0.4269 0.0007 0.5978 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 0.01 0.00 0.00 0.35 0.00 0.00 2 6 0.00 0.25 0.00 0.01 0.00 0.00 0.20 0.00 0.00 3 6 0.00 0.24 0.00 0.00 0.00 0.00 0.15 0.00 0.00 4 6 0.00 0.08 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 5 6 0.00 0.08 -0.01 0.05 0.00 0.00 0.17 0.00 0.00 6 8 0.00 -0.12 0.01 0.12 0.00 0.00 -0.14 0.00 0.00 7 8 0.00 0.24 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 8 8 0.00 -0.12 -0.01 -0.13 0.00 0.00 -0.13 0.00 0.00 9 8 0.00 0.25 0.00 -0.01 0.00 0.00 -0.24 0.00 0.00 10 15 0.01 -0.07 0.00 0.00 0.01 0.29 0.05 0.18 -0.01 11 15 -0.01 -0.07 0.00 0.00 -0.01 -0.29 0.05 -0.18 0.01 12 17 0.18 -0.24 0.19 -0.06 0.31 0.16 -0.21 -0.19 0.10 13 17 -0.29 0.10 0.00 0.00 0.01 -0.38 -0.11 0.34 0.01 14 17 0.18 -0.23 -0.19 0.04 -0.32 0.15 -0.21 -0.17 -0.11 15 17 0.29 0.10 0.00 0.00 -0.01 0.38 -0.11 -0.34 -0.01 16 17 -0.18 -0.23 -0.19 0.04 0.32 -0.15 -0.21 0.17 0.11 17 17 -0.18 -0.23 0.19 -0.06 -0.31 -0.16 -0.21 0.19 -0.10 19 20 21 A A A Frequencies -- 195.6421 217.3664 218.0408 Red. masses -- 36.2805 30.5925 30.7725 Frc consts -- 0.8182 0.8516 0.8620 IR Inten -- 0.4014 0.1506 0.1758 Atom AN X Y Z X Y Z X Y Z 1 42 0.26 0.00 0.00 0.00 0.00 0.12 0.00 0.11 0.00 2 6 0.09 0.00 0.00 0.00 0.00 0.08 0.00 0.21 0.00 3 6 0.17 0.00 0.00 0.00 0.00 0.09 0.00 0.22 0.00 4 6 0.13 0.00 0.00 0.00 0.01 0.22 0.00 0.08 0.00 5 6 0.13 0.00 0.00 0.00 -0.01 0.22 0.00 0.08 0.00 6 8 -0.09 0.00 0.00 0.00 -0.01 0.22 0.00 -0.08 0.00 7 8 -0.18 0.00 0.00 0.00 0.00 -0.08 0.00 0.22 0.00 8 8 -0.09 0.00 0.00 0.00 0.01 0.22 0.00 -0.08 0.00 9 8 0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.21 0.00 10 15 0.02 -0.23 0.00 0.00 0.00 -0.28 -0.02 -0.28 0.00 11 15 0.02 0.23 0.00 0.00 0.00 -0.28 0.02 -0.28 0.00 12 17 -0.10 0.13 -0.33 0.14 -0.26 -0.17 0.09 0.12 -0.26 13 17 -0.20 -0.18 0.00 0.00 0.00 0.26 -0.19 -0.32 0.00 14 17 -0.10 0.13 0.33 -0.14 0.26 -0.17 0.09 0.12 0.26 15 17 -0.20 0.18 0.00 0.00 0.00 0.26 0.19 -0.32 0.00 16 17 -0.10 -0.13 -0.33 0.14 0.26 -0.17 -0.09 0.12 0.26 17 17 -0.10 -0.13 0.33 -0.14 -0.26 -0.17 -0.09 0.12 -0.26 22 23 24 A A A Frequencies -- 272.8535 275.9044 347.4156 Red. masses -- 35.3535 34.1922 12.7385 Frc consts -- 1.5507 1.5335 0.9059 IR Inten -- 49.9027 0.0397 0.0123 Atom AN X Y Z X Y Z X Y Z 1 42 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.45 3 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 4 6 -0.11 0.00 0.00 0.00 0.00 0.01 0.00 -0.45 0.01 5 6 -0.11 0.00 0.00 0.00 0.00 -0.01 0.00 0.45 0.01 6 8 0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.21 -0.01 7 8 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 8 8 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 -0.21 -0.01 9 8 0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.21 10 15 0.33 -0.02 0.00 -0.31 0.02 0.00 0.00 0.00 0.00 11 15 0.33 0.02 0.00 0.31 0.02 0.00 0.00 0.00 0.00 12 17 0.00 -0.16 -0.29 0.00 0.18 0.32 0.00 0.00 0.00 13 17 0.03 0.34 0.00 -0.03 -0.37 0.00 0.00 0.00 0.00 14 17 0.00 -0.16 0.29 0.00 0.18 -0.32 0.00 0.00 0.00 15 17 0.03 -0.34 0.00 0.03 -0.37 0.00 0.00 0.00 0.00 16 17 0.00 0.16 -0.29 0.00 0.18 -0.32 0.00 0.00 0.00 17 17 0.00 0.17 0.29 0.00 0.18 0.32 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 398.0766 400.9000 403.9073 Red. masses -- 16.8519 20.0572 14.4846 Frc consts -- 1.5734 1.8993 1.3923 IR Inten -- 0.6591 4.3891 0.0927 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 0.00 0.00 0.00 0.24 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.25 -0.61 0.00 0.00 3 6 0.00 0.53 0.00 0.00 -0.01 0.22 0.65 0.00 0.00 4 6 0.00 -0.16 -0.26 0.00 -0.02 -0.42 0.01 0.00 0.00 5 6 0.00 -0.16 0.25 0.00 0.02 -0.42 -0.03 0.00 0.00 6 8 0.00 0.05 -0.28 0.00 0.00 -0.43 0.00 0.00 0.00 7 8 0.00 0.55 0.00 0.00 -0.01 -0.08 -0.24 0.00 0.00 8 8 0.00 0.05 0.27 0.00 0.00 -0.43 0.01 0.00 0.00 9 8 0.00 0.02 0.00 0.00 0.00 -0.09 0.23 0.00 0.00 10 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 -0.15 -0.01 11 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 0.15 0.01 12 17 -0.02 0.02 0.03 0.05 -0.05 -0.08 -0.03 0.04 0.05 13 17 0.05 0.07 0.00 0.00 0.00 0.00 0.06 0.11 0.00 14 17 -0.02 0.02 -0.03 -0.05 0.04 -0.08 -0.03 0.03 -0.05 15 17 -0.05 0.07 0.00 0.00 0.00 0.00 0.06 -0.11 0.00 16 17 0.02 0.02 -0.03 0.05 0.04 -0.08 -0.03 -0.03 0.05 17 17 0.02 0.02 0.03 -0.05 -0.05 -0.08 -0.03 -0.04 -0.05 28 29 30 A A A Frequencies -- 404.0971 406.8299 411.1827 Red. masses -- 14.7548 16.2967 14.4381 Frc consts -- 1.4196 1.5892 1.4382 IR Inten -- 0.0000 5.4937 0.0353 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.51 0.00 0.00 0.37 0.00 3 6 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.34 0.00 4 6 0.63 0.00 0.00 0.00 -0.15 0.29 0.00 -0.01 -0.32 5 6 -0.62 0.00 0.00 0.00 -0.15 -0.30 0.00 -0.02 0.32 6 8 -0.23 0.00 0.00 0.00 0.06 0.31 0.00 0.00 -0.34 7 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.37 0.00 8 8 0.23 0.00 0.00 0.00 0.07 -0.31 0.00 -0.01 0.34 9 8 -0.01 0.00 0.00 0.00 0.53 0.00 0.00 0.40 0.00 10 15 0.00 0.01 -0.17 -0.01 -0.07 0.00 0.07 -0.01 0.00 11 15 0.00 -0.01 0.17 0.01 -0.07 0.00 -0.07 -0.01 0.00 12 17 -0.05 0.05 0.09 -0.02 0.02 0.02 -0.02 0.01 0.02 13 17 0.00 0.00 0.00 0.04 0.05 0.00 -0.02 -0.02 0.00 14 17 0.05 -0.05 0.09 -0.02 0.02 -0.02 -0.02 0.01 -0.02 15 17 0.00 0.00 0.00 -0.04 0.05 0.00 0.02 -0.02 0.00 16 17 0.05 0.05 -0.09 0.02 0.02 -0.02 0.02 0.01 -0.02 17 17 -0.05 -0.05 -0.09 0.02 0.02 0.02 0.02 0.01 0.02 31 32 33 A A A Frequencies -- 434.5442 453.7441 455.4561 Red. masses -- 32.3502 27.6811 27.5926 Frc consts -- 3.5991 3.3578 3.3724 IR Inten -- 800.6763 200.4225 201.3090 Atom AN X Y Z X Y Z X Y Z 1 42 -0.06 0.00 0.00 0.00 0.00 -0.10 0.00 -0.09 0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.29 0.00 0.11 0.00 3 6 -0.07 0.00 0.00 0.00 0.00 -0.26 0.00 0.16 0.00 4 6 -0.03 0.00 0.00 0.00 0.01 0.14 0.00 -0.28 -0.03 5 6 -0.02 0.00 0.00 0.00 -0.02 0.14 0.00 -0.28 0.03 6 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 -0.05 7 8 0.02 0.00 0.00 0.00 0.00 0.09 0.00 0.18 0.00 8 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 0.04 9 8 -0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.13 0.00 10 15 0.57 -0.06 0.00 0.00 0.00 0.51 -0.01 0.51 -0.01 11 15 0.57 0.06 0.00 0.00 0.01 0.51 0.01 0.51 0.00 12 17 -0.14 0.11 0.17 0.09 -0.09 -0.18 0.06 -0.09 -0.09 13 17 -0.14 -0.16 0.00 0.00 0.00 -0.03 -0.12 -0.21 0.00 14 17 -0.14 0.11 -0.17 -0.09 0.09 -0.18 0.06 -0.09 0.10 15 17 -0.14 0.16 0.00 0.00 0.00 -0.03 0.12 -0.21 0.00 16 17 -0.14 -0.10 0.17 0.09 0.09 -0.18 -0.06 -0.09 0.10 17 17 -0.14 -0.11 -0.17 -0.09 -0.09 -0.18 -0.06 -0.09 -0.09 34 35 36 A A A Frequencies -- 461.1455 462.0127 484.8389 Red. masses -- 23.2339 23.9760 12.3188 Frc consts -- 2.9110 3.0153 1.7061 IR Inten -- 0.0094 10.4772 0.1492 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 -0.47 3 6 0.01 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.49 4 6 0.45 0.00 0.00 -0.03 0.00 0.00 0.00 0.48 -0.02 5 6 -0.45 0.00 0.00 -0.02 0.00 0.00 0.00 -0.48 -0.02 6 8 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 0.00 7 8 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 -0.14 8 8 0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.00 9 8 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.14 10 15 0.00 0.01 0.45 0.06 0.46 -0.01 0.00 0.00 0.00 11 15 0.00 -0.01 -0.45 0.06 -0.46 0.01 0.00 0.00 0.00 12 17 0.08 -0.08 -0.16 0.04 -0.07 -0.07 0.00 0.00 0.00 13 17 0.00 0.00 -0.02 -0.12 -0.21 0.00 0.00 0.00 0.00 14 17 -0.08 0.08 -0.15 0.04 -0.07 0.07 0.00 0.00 0.00 15 17 0.00 0.00 0.02 -0.12 0.21 0.00 0.00 0.00 0.00 16 17 -0.08 -0.08 0.15 0.04 0.07 -0.07 0.00 0.00 0.00 17 17 0.08 0.08 0.15 0.04 0.07 0.07 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 488.8710 527.5085 577.9554 Red. masses -- 30.6049 12.3774 14.7006 Frc consts -- 4.3095 2.0293 2.8932 IR Inten -- 0.2677 0.0022 110.7469 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 2 6 0.00 -0.07 0.00 0.50 0.00 0.00 0.00 0.00 0.66 3 6 0.00 0.09 0.00 0.45 0.00 0.00 0.00 0.00 0.66 4 6 0.00 0.01 0.08 -0.48 0.00 0.00 0.00 0.00 0.07 5 6 0.00 0.01 -0.08 -0.48 0.00 0.00 0.00 -0.01 0.06 6 8 0.00 0.00 0.11 0.15 0.00 0.00 0.00 0.00 0.07 7 8 0.00 0.12 0.00 -0.14 0.00 0.00 0.00 0.00 -0.20 8 8 0.00 0.00 -0.11 0.15 0.00 0.00 0.00 0.00 0.07 9 8 0.00 -0.10 0.00 -0.16 0.00 0.00 0.00 0.00 -0.20 10 15 0.60 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 11 15 -0.60 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.08 12 17 -0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.01 13 17 -0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 17 -0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 15 17 0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 17 17 0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 578.3315 610.1675 1939.1787 Red. masses -- 14.7194 14.1558 13.4083 Frc consts -- 2.9006 3.1052 29.7070 IR Inten -- 112.8680 128.4097 1605.6488 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.16 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.07 0.01 0.48 0.00 0.00 0.00 0.62 0.00 3 6 0.00 0.06 0.01 0.47 0.00 0.00 0.00 0.51 0.00 4 6 0.00 0.66 -0.02 0.48 0.00 0.00 0.00 0.00 0.02 5 6 0.00 0.66 0.03 0.48 0.00 0.00 0.00 0.00 -0.03 6 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.02 7 8 0.00 0.07 0.00 -0.13 0.00 0.00 0.00 -0.38 0.00 8 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.02 9 8 0.00 0.07 0.00 -0.14 0.00 0.00 0.00 -0.46 0.00 10 15 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1939.8842 1966.8337 0902 Red. masses -- 13.4102 13.3281 13.2928 Frc consts -- 29.7328 30.3777 32.1312 IR Inten -- 1606.0192 5.8891 5.3960 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 6 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 -0.39 0.00 3 6 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.43 0.00 4 6 0.00 0.02 0.57 0.00 -0.01 -0.41 0.00 0.01 0.41 5 6 0.00 -0.02 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 6 8 0.00 -0.01 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.28 7 8 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 -0.30 0.00 8 8 0.00 0.01 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.28 9 8 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.27 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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