Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36793/Gau-28461.inp -scrdir=/home/scan-user-1/run/36793/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 28462. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 3-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5096012.cx1/rwf ----------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 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=3,11=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 C 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 C 1 B4 3 A3 2 D2 0 O 2 B5 1 A4 3 D3 0 O 3 B6 1 A5 2 D4 0 O 5 B7 1 A6 3 D5 0 O 4 B8 1 A7 3 D6 0 P 1 B9 3 A8 7 D7 0 P 1 B10 3 A9 7 D8 0 Cl 10 B11 1 A10 3 D9 0 Cl 10 B12 1 A11 3 D10 0 Cl 10 B13 1 A12 3 D11 0 Cl 11 B14 1 A13 3 D12 0 Cl 11 B15 1 A14 3 D13 0 Cl 11 B16 1 A15 3 D14 0 Variables: B1 2.01168 B2 2.01168 B3 2.05775 B4 2.05775 B5 1.17567 B6 1.17567 B7 1.17311 B8 1.17311 B9 2.51205 B10 2.51204 B11 2.23988 B12 2.23619 B13 2.2398 B14 2.23982 B15 2.23619 B16 2.23986 A1 87.06195 A2 89.74281 A3 89.06312 A4 177.83262 A5 177.83145 A6 177.93079 A7 177.92648 A8 176.08405 A9 89.41469 A10 115.99414 A11 120.36508 A12 118.19259 A13 118.16793 A14 120.37182 A15 116.01099 D1 89.07447 D2 -89.79302 D3 11.29351 D4 11.25496 D5 41.20406 D6 -45.8329 D7 -14.39599 D8 -170.441 D9 1.37571 D10 121.09806 D11 -115.78503 D12 -141.29288 D13 95.60498 D14 -24.13507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0117 calculate D2E/DX2 analytically ! ! B2 2.0117 calculate D2E/DX2 analytically ! ! B3 2.0578 calculate D2E/DX2 analytically ! ! B4 2.0577 calculate D2E/DX2 analytically ! ! B5 1.1757 calculate D2E/DX2 analytically ! ! B6 1.1757 calculate D2E/DX2 analytically ! ! B7 1.1731 calculate D2E/DX2 analytically ! ! B8 1.1731 calculate D2E/DX2 analytically ! ! B9 2.512 calculate D2E/DX2 analytically ! ! B10 2.512 calculate D2E/DX2 analytically ! ! B11 2.2399 calculate D2E/DX2 analytically ! ! B12 2.2362 calculate D2E/DX2 analytically ! ! B13 2.2398 calculate D2E/DX2 analytically ! ! B14 2.2398 calculate D2E/DX2 analytically ! ! B15 2.2362 calculate D2E/DX2 analytically ! ! B16 2.2399 calculate D2E/DX2 analytically ! ! A1 87.0619 calculate D2E/DX2 analytically ! ! A2 89.7428 calculate D2E/DX2 analytically ! ! A3 89.0631 calculate D2E/DX2 analytically ! ! A4 177.8326 calculate D2E/DX2 analytically ! ! A5 177.8314 calculate D2E/DX2 analytically ! ! A6 177.9308 calculate D2E/DX2 analytically ! ! A7 177.9265 calculate D2E/DX2 analytically ! ! A8 176.084 calculate D2E/DX2 analytically ! ! A9 89.4147 calculate D2E/DX2 analytically ! ! A10 115.9941 calculate D2E/DX2 analytically ! ! A11 120.3651 calculate D2E/DX2 analytically ! ! A12 118.1926 calculate D2E/DX2 analytically ! ! A13 118.1679 calculate D2E/DX2 analytically ! ! A14 120.3718 calculate D2E/DX2 analytically ! ! A15 116.011 calculate D2E/DX2 analytically ! ! D1 89.0745 calculate D2E/DX2 analytically ! ! D2 -89.793 calculate D2E/DX2 analytically ! ! D3 11.2935 calculate D2E/DX2 analytically ! ! D4 11.255 calculate D2E/DX2 analytically ! ! D5 41.2041 calculate D2E/DX2 analytically ! ! D6 -45.8329 calculate D2E/DX2 analytically ! ! D7 -14.396 calculate D2E/DX2 analytically ! ! D8 -170.441 calculate D2E/DX2 analytically ! ! D9 1.3757 calculate D2E/DX2 analytically ! ! D10 121.0981 calculate D2E/DX2 analytically ! ! D11 -115.785 calculate D2E/DX2 analytically ! ! D12 -141.2929 calculate D2E/DX2 analytically ! ! D13 95.605 calculate D2E/DX2 analytically ! ! D14 -24.1351 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 2 6 0 0.000000 0.000000 2.011679 3 6 0 2.009032 0.000000 0.103111 4 6 0 0.007521 2.057462 0.033668 5 6 0 0.033221 -2.057461 0.009147 6 8 0 0.043602 0.008707 3.186509 7 8 0 3.180080 -0.008683 0.206902 8 8 0 0.082540 -3.229022 0.043856 9 8 0 0.039780 3.229015 0.084765 10 15 0 -2.510816 -0.074264 0.025987 11 15 0 0.154323 0.074342 -2.506196 12 17 0 -3.448604 -0.928956 1.871821 13 17 0 -3.699360 1.812029 -0.146626 14 17 0 -3.548006 -1.337037 -1.505798 15 17 0 -1.320532 1.340324 -3.619249 16 17 0 0.038616 -1.811375 -3.702533 17 17 0 2.046964 0.925584 -3.348971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011679 0.000000 3 C 2.011676 2.771072 0.000000 4 C 2.057752 2.854073 2.871240 0.000000 5 C 2.057749 2.871303 2.854085 4.115076 0.000000 6 O 3.186820 1.175672 3.656547 3.760201 3.790091 7 O 3.186815 3.656529 1.175670 3.789999 3.760228 8 O 3.230374 3.782291 3.760514 5.287027 1.173113 9 O 3.230372 3.760467 3.782172 1.173110 5.287020 10 P 2.512048 3.201981 4.521116 3.299445 3.225752 11 P 2.512043 4.521120 3.202180 3.225713 3.299424 12 Cl 4.032312 3.574268 5.811806 4.923647 4.106846 13 Cl 4.121919 4.650483 5.994294 3.719370 5.378604 14 Cl 4.079637 5.171910 5.937754 5.151151 3.954650 15 Cl 4.079122 5.936971 5.170921 3.952444 5.151975 16 Cl 4.122053 5.994563 4.652585 5.378482 3.719833 17 Cl 4.032663 5.812343 3.574215 4.108859 4.922466 6 7 8 9 10 6 O 0.000000 7 O 4.326183 0.000000 8 O 4.512281 4.471233 0.000000 9 O 4.471153 4.512104 6.458308 0.000000 10 P 4.064582 5.694148 4.083908 4.173805 0.000000 11 P 5.694160 4.064849 4.173743 4.083890 3.679266 12 Cl 3.847483 6.896253 4.593554 5.714115 2.239876 13 Cl 5.326493 7.125073 6.304859 4.005317 2.236188 14 Cl 6.060398 7.068593 4.377430 6.020874 2.239805 15 Cl 7.067702 6.059270 6.022115 4.374623 4.087247 16 Cl 7.125422 5.329369 4.005881 6.304694 4.839321 17 Cl 6.896856 3.847212 5.712354 4.596208 5.758767 11 12 13 14 15 11 P 0.000000 12 Cl 5.758013 0.000000 13 Cl 4.841280 3.413210 0.000000 14 Cl 4.086566 3.403634 3.433202 0.000000 15 Cl 2.239820 6.311115 4.235616 4.073890 0.000000 16 Cl 2.236189 6.634214 6.304443 4.232552 3.433282 17 Cl 2.239861 7.803669 6.637849 6.310343 3.403687 16 17 16 Cl 0.000000 17 Cl 3.413123 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 -0.000020 1.042125 -0.000058 2 6 0 1.383495 2.500455 0.077471 3 6 0 -1.383235 2.500736 -0.077596 4 6 0 -0.097442 1.071730 2.055173 5 6 0 0.097359 1.071621 -2.055290 6 8 0 2.159429 3.382161 0.129672 7 8 0 -2.158967 3.382619 -0.129777 8 8 0 0.151092 1.130744 -3.225679 9 8 0 -0.151208 1.131004 3.225550 10 15 0 1.839326 -0.668538 0.028665 11 15 0 -1.839493 -0.668395 -0.028681 12 17 0 3.835377 0.023589 -0.715502 13 17 0 2.475321 -1.612349 1.953573 14 17 0 1.607230 -2.493428 -1.249081 15 17 0 -1.608337 -2.491182 1.252260 16 17 0 -2.472994 -1.615375 -1.952855 17 17 0 -3.836625 0.024349 0.711958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316246 0.1748447 0.1495754 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6160834550 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) 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=85558238. 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 4 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.577071955 A.U. after 18 cycles Convg = 0.5496D-09 -V/T = 2.2190 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 158 NOA= 61 NOB= 61 NVA= 97 NVB= 97 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. 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=83780313. 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= 1.10D-14 1.85D-09 XBig12= 5.33D+02 1.06D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.10D-14 1.85D-09 XBig12= 1.24D+02 3.00D+00. 51 vectors produced by pass 2 Test12= 1.10D-14 1.85D-09 XBig12= 1.96D+00 2.23D-01. 51 vectors produced by pass 3 Test12= 1.10D-14 1.85D-09 XBig12= 1.80D-02 2.54D-02. 51 vectors produced by pass 4 Test12= 1.10D-14 1.85D-09 XBig12= 7.90D-05 2.10D-03. 51 vectors produced by pass 5 Test12= 1.10D-14 1.85D-09 XBig12= 1.39D-07 6.19D-05. 29 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 2.69D-10 3.69D-06. 7 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 4.15D-13 1.50D-07. 3 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 5.63D-16 6.18D-09. Inverted reduced A of dimension 345 with in-core refinement. Isotropic polarizability for W= 0.000000 231.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28270 -19.28270 -19.27747 -19.27747 -10.37013 Alpha occ. eigenvalues -- -10.37013 -10.36915 -10.36915 -2.52823 -1.55592 Alpha occ. eigenvalues -- -1.55554 -1.55323 -1.20004 -1.19933 -1.19425 Alpha occ. eigenvalues -- -1.19366 -0.90609 -0.90424 -0.85186 -0.85163 Alpha occ. eigenvalues -- -0.85119 -0.85036 -0.67656 -0.66747 -0.62026 Alpha occ. eigenvalues -- -0.60259 -0.59875 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50987 -0.50941 -0.50317 -0.50112 -0.49654 Alpha occ. eigenvalues -- -0.49414 -0.49193 -0.48893 -0.48684 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46215 -0.44286 -0.43837 Alpha occ. eigenvalues -- -0.43803 -0.37982 -0.37949 -0.37612 -0.37533 Alpha occ. eigenvalues -- -0.36163 -0.36011 -0.35820 -0.35707 -0.35562 Alpha occ. eigenvalues -- -0.35403 -0.35303 -0.35126 -0.29474 -0.29375 Alpha occ. eigenvalues -- -0.29329 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13717 -0.13172 -0.12984 Alpha virt. eigenvalues -- -0.12587 -0.09879 -0.09818 -0.06681 -0.06491 Alpha virt. eigenvalues -- -0.05928 -0.04774 -0.03321 -0.03177 -0.00786 Alpha virt. eigenvalues -- 0.00264 0.01556 0.01886 0.02847 0.05631 Alpha virt. eigenvalues -- 0.17513 0.20348 0.21440 0.21962 0.24193 Alpha virt. eigenvalues -- 0.24424 0.27065 0.28818 0.29064 0.30728 Alpha virt. eigenvalues -- 0.32210 0.32900 0.35757 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42701 0.45912 0.47470 0.47538 Alpha virt. eigenvalues -- 0.47955 0.49207 0.51455 0.52552 0.52707 Alpha virt. eigenvalues -- 0.56707 0.57113 0.57417 0.62460 0.62881 Alpha virt. eigenvalues -- 0.63731 0.63920 0.64765 0.65390 0.65604 Alpha virt. eigenvalues -- 0.66646 0.67118 0.67697 0.68676 0.69284 Alpha virt. eigenvalues -- 0.70516 0.71565 0.71663 0.72332 0.72473 Alpha virt. eigenvalues -- 0.73334 0.75738 0.76856 0.77032 0.78512 Alpha virt. eigenvalues -- 0.79533 0.79791 0.79951 0.82039 0.82680 Alpha virt. eigenvalues -- 0.83239 0.86248 0.89190 0.89951 0.91645 Alpha virt. eigenvalues -- 0.93952 1.19155 1.19829 1.23418 1.63285 Alpha virt. eigenvalues -- 1.74867 1.76748 1.77347 5.93361 6.26400 Alpha virt. eigenvalues -- 6.32628 6.39280 6.84737 7.80022 12.49302 Alpha virt. eigenvalues -- 15.33204 17.56846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167359 -0.017931 -0.018009 -0.033396 -0.033359 0.007013 2 C -0.017931 5.433618 -0.018611 -0.010900 -0.010010 0.585596 3 C -0.018009 -0.018611 5.433715 -0.010024 -0.010903 -0.000444 4 C -0.033396 -0.010900 -0.010024 5.385394 -0.009485 -0.000422 5 C -0.033359 -0.010010 -0.010903 -0.009485 5.385348 -0.000032 6 O 0.007013 0.585596 -0.000444 -0.000422 -0.000032 7.494522 7 O 0.007011 -0.000444 0.585604 -0.000032 -0.000423 0.000067 8 O 0.009025 0.000009 -0.000203 0.000014 0.593910 0.000035 9 O 0.009022 -0.000203 0.000008 0.593920 0.000014 0.000048 10 P -0.015744 0.001697 -0.007430 0.009826 0.007018 -0.001250 11 P -0.015799 -0.007431 0.001718 0.007020 0.009829 0.000025 12 Cl -0.042582 -0.000305 0.000173 -0.000227 -0.001108 0.000047 13 Cl -0.041247 0.000246 0.000114 -0.000950 -0.000043 0.000003 14 Cl -0.044324 0.000087 0.000127 -0.000044 -0.000862 0.000000 15 Cl -0.044334 0.000128 0.000088 -0.000867 -0.000044 0.000000 16 Cl -0.041238 0.000114 0.000246 -0.000043 -0.000947 0.000000 17 Cl -0.042561 0.000172 -0.000304 -0.001105 -0.000228 0.000000 7 8 9 10 11 12 1 Mo 0.007011 0.009025 0.009022 -0.015744 -0.015799 -0.042582 2 C -0.000444 0.000009 -0.000203 0.001697 -0.007431 -0.000305 3 C 0.585604 -0.000203 0.000008 -0.007430 0.001718 0.000173 4 C -0.000032 0.000014 0.593920 0.009826 0.007020 -0.000227 5 C -0.000423 0.593910 0.000014 0.007018 0.009829 -0.001108 6 O 0.000067 0.000035 0.000048 -0.001250 0.000025 0.000047 7 O 7.494510 0.000048 0.000035 0.000025 -0.001250 0.000000 8 O 0.000048 7.482007 0.000000 -0.001124 -0.001106 0.000069 9 O 0.000035 0.000000 7.481985 -0.001105 -0.001124 0.000001 10 P 0.000025 -0.001124 -0.001105 4.220366 0.001823 0.156381 11 P -0.001250 -0.001106 -0.001124 0.001823 4.220414 0.000061 12 Cl 0.000000 0.000069 0.000001 0.156381 0.000061 7.077931 13 Cl 0.000000 0.000000 0.000161 0.159409 -0.000307 -0.034004 14 Cl 0.000000 0.000094 0.000000 0.155002 -0.001863 -0.034085 15 Cl 0.000000 0.000000 0.000095 -0.001859 0.154985 0.000000 16 Cl 0.000003 0.000161 0.000000 -0.000311 0.159405 0.000000 17 Cl 0.000047 0.000001 0.000068 0.000061 0.156400 0.000000 13 14 15 16 17 1 Mo -0.041247 -0.044324 -0.044334 -0.041238 -0.042561 2 C 0.000246 0.000087 0.000128 0.000114 0.000172 3 C 0.000114 0.000127 0.000088 0.000246 -0.000304 4 C -0.000950 -0.000044 -0.000867 -0.000043 -0.001105 5 C -0.000043 -0.000862 -0.000044 -0.000947 -0.000228 6 O 0.000003 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000003 0.000047 8 O 0.000000 0.000094 0.000000 0.000161 0.000001 9 O 0.000161 0.000000 0.000095 0.000000 0.000068 10 P 0.159409 0.155002 -0.001859 -0.000311 0.000061 11 P -0.000307 -0.001863 0.154985 0.159405 0.156400 12 Cl -0.034004 -0.034085 0.000000 0.000000 0.000000 13 Cl 7.063969 -0.032107 0.000036 0.000000 0.000000 14 Cl -0.032107 7.080452 -0.000046 0.000036 0.000000 15 Cl 0.000036 -0.000046 7.080494 -0.032099 -0.034080 16 Cl 0.000000 0.000036 -0.032099 7.063958 -0.034014 17 Cl 0.000000 0.000000 -0.034080 -0.034014 7.077863 Mulliken atomic charges: 1 1 Mo 0.191092 2 C 0.044168 3 C 0.044134 4 C 0.071323 5 C 0.071326 6 O -0.085208 7 O -0.085202 8 O -0.082940 9 O -0.082925 10 P 0.317215 11 P 0.317201 12 Cl -0.122352 13 Cl -0.115280 14 Cl -0.122468 15 Cl -0.122495 16 Cl -0.115271 17 Cl -0.122320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191092 2 C 0.044168 3 C 0.044134 4 C 0.071323 5 C 0.071326 6 O -0.085208 7 O -0.085202 8 O -0.082940 9 O -0.082925 10 P 0.317215 11 P 0.317201 12 Cl -0.122352 13 Cl -0.115280 14 Cl -0.122468 15 Cl -0.122495 16 Cl -0.115271 17 Cl -0.122320 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.475278 2 C 1.240871 3 C 1.240878 4 C 1.141135 5 C 1.141182 6 O -0.834319 7 O -0.834318 8 O -0.735912 9 O -0.735873 10 P 1.761584 11 P 1.761600 12 Cl -0.451720 13 Cl -0.448954 14 Cl -0.435090 15 Cl -0.435112 16 Cl -0.448935 17 Cl -0.451739 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.475278 2 C 1.240871 3 C 1.240878 4 C 1.141135 5 C 1.141182 6 O -0.834319 7 O -0.834318 8 O -0.735912 9 O -0.735873 10 P 1.761584 11 P 1.761600 12 Cl -0.451720 13 Cl -0.448954 14 Cl -0.435090 15 Cl -0.435112 16 Cl -0.448935 17 Cl -0.451739 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4657.2759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 1.3102 Z= -0.0003 Tot= 1.3102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0806 YY= -173.3863 ZZ= -173.1411 XY= -0.0005 XZ= 0.5388 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5446 YY= 1.1497 ZZ= 1.3950 XY= -0.0005 XZ= 0.5388 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0090 YYY= 4.3804 ZZZ= -0.0026 XYY= 0.0028 XXY= -0.5725 XXZ= 0.0025 XZZ= -0.0030 YZZ= 4.9573 YYZ= -0.0008 XYZ= -0.2301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.3591 YYYY= -3090.8352 ZZZZ= -2111.4468 XXXY= -0.0143 XXXZ= -1.1813 YYYX= 0.0224 YYYZ= 0.0148 ZZZX= 9.2946 ZZZY= -0.0049 XXYY= -1340.8019 XXZZ= -1087.1729 YYZZ= -815.2626 XXYZ= 0.0020 YYXZ= -1.9451 ZZXY= -0.0044 N-N= 9.966160834550D+02 E-N=-3.396142515610D+03 KE= 5.115410024467D+02 Exact polarizability: 250.259 -0.002 231.726 -0.843 0.003 212.636 Approx polarizability: 461.389 -0.003 471.921 -3.381 0.013 493.247 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3241 LenP2D= 16591. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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. Full mass-weighted force constant matrix: Low frequencies --- -1.7694 -0.0005 -0.0003 0.0005 1.0457 1.5039 Low frequencies --- 10.7615 17.6225 42.0515 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 -- 10.7448 17.6225 42.0515 Red. masses -- 29.7738 32.3091 19.3448 Frc consts -- 0.0020 0.0059 0.0202 IR Inten -- 0.0265 0.0074 0.0048 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 -0.03 0.00 2 6 -0.02 0.03 -0.15 0.00 -0.02 0.08 -0.02 -0.02 0.22 3 6 -0.02 -0.03 -0.15 0.00 -0.02 -0.08 0.02 -0.02 -0.22 4 6 0.01 0.12 -0.06 -0.11 -0.03 -0.01 -0.21 -0.06 -0.01 5 6 0.00 -0.12 -0.06 0.11 -0.03 0.00 0.21 -0.06 0.01 6 8 -0.04 0.05 -0.21 0.00 -0.02 0.12 -0.04 -0.02 0.41 7 8 -0.04 -0.05 -0.21 0.00 -0.02 -0.13 0.04 -0.02 -0.41 8 8 0.01 -0.19 -0.07 0.17 -0.03 0.01 0.34 -0.09 0.01 9 8 0.01 0.19 -0.07 -0.17 -0.03 -0.01 -0.34 -0.09 -0.01 10 15 0.01 0.01 0.04 0.02 0.00 0.07 0.03 0.00 -0.02 11 15 0.01 -0.01 0.04 -0.02 0.00 -0.07 -0.03 0.00 0.02 12 17 0.13 0.05 0.40 -0.09 -0.04 -0.25 -0.04 0.13 -0.08 13 17 -0.27 -0.20 0.03 0.24 0.32 0.15 0.16 -0.11 -0.12 14 17 0.15 0.15 -0.18 -0.05 -0.20 0.36 0.02 0.09 -0.14 15 17 0.15 -0.15 -0.18 0.05 -0.20 -0.36 -0.02 0.09 0.14 16 17 -0.27 0.19 0.03 -0.25 0.32 -0.15 -0.16 -0.11 0.12 17 17 0.13 -0.05 0.39 0.09 -0.04 0.25 0.04 0.13 0.08 4 5 6 A A A Frequencies -- 44.4326 56.2279 66.6715 Red. masses -- 28.2338 22.6557 17.5909 Frc consts -- 0.0328 0.0422 0.0461 IR Inten -- 0.1031 0.8286 0.2245 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.11 0.00 0.01 0.00 0.12 -0.03 0.00 0.04 2 6 -0.04 -0.07 -0.10 -0.07 0.08 -0.06 0.16 -0.18 -0.01 3 6 0.04 -0.07 0.10 -0.07 -0.08 -0.06 0.16 0.18 -0.01 4 6 0.11 -0.17 0.01 0.07 0.21 0.12 -0.15 0.11 0.03 5 6 -0.11 -0.17 -0.01 0.07 -0.21 0.12 -0.15 -0.11 0.03 6 8 -0.08 -0.03 -0.18 -0.13 0.15 -0.20 0.33 -0.32 -0.04 7 8 0.08 -0.03 0.18 -0.13 -0.15 -0.20 0.33 0.32 -0.04 8 8 -0.17 -0.24 -0.01 0.15 -0.37 0.12 -0.31 -0.20 0.02 9 8 0.17 -0.24 0.01 0.15 0.37 0.12 -0.31 0.20 0.02 10 15 0.12 0.01 0.00 0.02 0.01 0.08 -0.04 -0.02 0.02 11 15 -0.12 0.01 0.00 0.02 -0.01 0.08 -0.04 0.02 0.02 12 17 0.07 0.27 0.08 -0.05 0.02 -0.09 -0.11 0.15 -0.01 13 17 0.19 0.09 0.02 0.20 -0.19 -0.08 0.08 -0.03 -0.02 14 17 0.41 -0.02 -0.01 -0.19 0.14 -0.06 0.09 0.01 -0.05 15 17 -0.41 -0.02 0.01 -0.19 -0.14 -0.06 0.09 -0.01 -0.05 16 17 -0.19 0.09 -0.02 0.20 0.19 -0.08 0.08 0.03 -0.02 17 17 -0.07 0.27 -0.08 -0.05 -0.02 -0.09 -0.11 -0.15 -0.01 7 8 9 A A A Frequencies -- 78.3331 80.8684 86.2161 Red. masses -- 17.1878 19.5464 16.0798 Frc consts -- 0.0621 0.0753 0.0704 IR Inten -- 0.2442 0.4675 0.0202 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.04 0.00 -0.06 0.00 -0.01 0.00 0.01 0.00 2 6 0.05 -0.10 0.05 0.01 -0.07 0.01 0.00 0.01 0.18 3 6 -0.05 -0.10 -0.05 0.01 0.07 0.01 0.00 0.01 -0.18 4 6 0.03 0.21 0.00 0.20 0.02 0.00 0.18 -0.05 0.01 5 6 -0.03 0.21 0.00 0.20 -0.02 0.00 -0.18 -0.05 -0.01 6 8 0.13 -0.18 0.13 0.06 -0.12 0.05 0.00 -0.01 0.47 7 8 -0.13 -0.18 -0.13 0.06 0.12 0.05 0.00 -0.01 -0.47 8 8 -0.07 0.57 0.02 0.57 -0.06 0.01 -0.42 -0.13 -0.02 9 8 0.07 0.57 -0.02 0.57 0.06 0.01 0.42 -0.14 0.02 10 15 0.02 -0.06 -0.03 -0.11 -0.04 -0.01 -0.01 0.02 -0.04 11 15 -0.02 -0.06 0.03 -0.11 0.04 -0.01 0.01 0.02 0.04 12 17 0.00 0.02 -0.01 -0.19 0.17 -0.01 0.02 -0.02 0.00 13 17 0.04 -0.03 -0.02 -0.08 0.01 0.00 -0.09 0.08 0.02 14 17 0.16 -0.09 -0.01 0.09 -0.07 0.00 0.00 -0.01 0.01 15 17 -0.15 -0.09 0.01 0.09 0.07 0.00 0.00 -0.01 -0.01 16 17 -0.04 -0.03 0.02 -0.08 -0.01 0.00 0.09 0.08 -0.02 17 17 0.00 0.02 0.01 -0.19 -0.17 -0.01 -0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 92.6352 97.6398 97.9384 Red. masses -- 17.0879 27.5395 17.4409 Frc consts -- 0.0864 0.1547 0.0986 IR Inten -- 0.4118 0.0652 0.2572 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 0.00 2 6 -0.01 0.01 0.16 0.07 -0.09 -0.04 0.18 -0.14 -0.02 3 6 -0.01 -0.01 0.16 0.07 0.09 -0.04 -0.18 -0.14 0.02 4 6 0.01 0.16 -0.05 0.06 -0.05 0.01 -0.02 -0.04 0.00 5 6 0.01 -0.16 -0.05 0.05 0.05 0.01 0.02 -0.04 0.00 6 8 -0.03 0.01 0.47 0.24 -0.23 -0.10 0.46 -0.39 -0.04 7 8 -0.03 -0.01 0.46 0.24 0.23 -0.10 -0.46 -0.39 0.04 8 8 -0.01 -0.43 -0.06 0.16 0.12 0.01 0.06 -0.14 0.00 9 8 0.00 0.43 -0.06 0.16 -0.12 0.01 -0.06 -0.14 0.00 10 15 0.02 0.03 -0.06 0.01 0.19 0.02 0.03 0.07 -0.01 11 15 0.02 -0.03 -0.06 0.01 -0.19 0.02 -0.03 0.07 0.01 12 17 0.06 -0.07 -0.05 0.08 0.02 0.05 0.08 -0.03 0.01 13 17 -0.08 0.10 0.00 -0.03 0.28 0.07 0.00 0.13 0.02 14 17 -0.01 0.03 -0.06 -0.29 0.31 -0.08 -0.03 0.12 -0.06 15 17 -0.01 -0.03 -0.06 -0.28 -0.31 -0.09 0.03 0.12 0.06 16 17 -0.08 -0.10 0.00 -0.04 -0.28 0.07 0.00 0.13 -0.02 17 17 0.06 0.07 -0.05 0.08 -0.02 0.05 -0.08 -0.03 -0.01 13 14 15 A A A Frequencies -- 99.0366 104.8239 121.4503 Red. masses -- 31.4126 30.4186 29.3519 Frc consts -- 0.1815 0.1969 0.2551 IR Inten -- 0.0059 0.0089 0.5495 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 0.21 2 6 -0.01 -0.01 0.03 0.07 -0.05 -0.01 0.00 0.02 0.04 3 6 0.01 -0.01 -0.02 -0.07 -0.05 0.01 0.00 -0.02 0.04 4 6 0.08 0.04 0.00 0.05 -0.01 0.00 0.00 0.02 0.25 5 6 -0.08 0.04 0.00 -0.05 -0.01 0.00 0.00 -0.02 0.25 6 8 -0.02 0.00 0.02 0.21 -0.16 -0.05 0.00 0.04 -0.28 7 8 0.02 0.00 -0.02 -0.21 -0.16 0.04 0.00 -0.04 -0.28 8 8 -0.25 0.11 -0.01 -0.15 -0.07 -0.01 -0.01 -0.05 0.25 9 8 0.25 0.11 0.01 0.15 -0.07 0.01 -0.01 0.05 0.25 10 15 0.11 0.02 0.18 -0.17 -0.03 0.12 0.00 -0.01 -0.05 11 15 -0.11 0.02 -0.18 0.17 -0.03 -0.12 0.00 0.01 -0.05 12 17 0.17 -0.07 0.24 -0.35 0.38 0.06 -0.01 -0.18 -0.25 13 17 0.43 -0.15 0.02 -0.03 -0.18 0.00 -0.23 0.14 0.09 14 17 -0.23 0.14 0.10 -0.15 -0.05 0.16 0.24 0.04 -0.18 15 17 0.23 0.14 -0.09 0.15 -0.05 -0.16 0.24 -0.04 -0.18 16 17 -0.43 -0.14 -0.02 0.03 -0.18 0.00 -0.23 -0.14 0.09 17 17 -0.17 -0.07 -0.24 0.35 0.38 -0.06 -0.01 0.18 -0.25 16 17 18 A A A Frequencies -- 139.1531 143.5463 165.4418 Red. masses -- 33.0949 34.7024 33.3620 Frc consts -- 0.3776 0.4213 0.5380 IR Inten -- 0.7364 1.3077 0.0004 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.29 0.00 0.26 0.00 0.00 0.00 -0.01 0.00 2 6 0.10 0.20 0.01 0.17 0.09 0.00 0.00 -0.01 -0.04 3 6 -0.10 0.20 -0.01 0.17 -0.09 0.00 0.00 -0.01 0.04 4 6 0.00 0.10 0.00 0.10 0.00 -0.01 0.01 0.00 0.00 5 6 0.00 0.10 0.00 0.10 0.00 -0.01 -0.01 0.00 0.00 6 8 0.27 0.05 0.03 0.07 0.18 0.01 -0.01 -0.01 0.05 7 8 -0.27 0.05 -0.03 0.07 -0.18 0.01 0.01 -0.01 -0.05 8 8 0.01 -0.19 -0.02 -0.15 0.00 -0.02 0.14 -0.01 0.00 9 8 -0.01 -0.19 0.02 -0.15 0.00 -0.02 -0.14 -0.01 0.00 10 15 0.08 0.08 -0.01 0.10 0.11 0.01 -0.02 0.00 -0.31 11 15 -0.08 0.08 0.01 0.10 -0.11 0.01 0.02 0.00 0.31 12 17 0.12 -0.08 -0.09 -0.05 0.32 -0.21 0.17 0.16 0.28 13 17 0.01 -0.30 -0.17 -0.34 -0.13 0.02 0.00 0.16 -0.31 14 17 0.22 -0.13 0.26 -0.12 0.03 0.19 -0.20 -0.29 0.07 15 17 -0.22 -0.13 -0.26 -0.12 -0.03 0.19 0.20 -0.29 -0.07 16 17 -0.01 -0.30 0.17 -0.34 0.13 0.02 0.00 0.16 0.31 17 17 -0.12 -0.08 0.09 -0.05 -0.33 -0.21 -0.17 0.16 -0.28 19 20 21 A A A Frequencies -- 169.8661 175.7406 177.4574 Red. masses -- 30.9315 30.1996 32.8760 Frc consts -- 0.5259 0.5495 0.6100 IR Inten -- 0.0665 0.7035 0.0018 Atom AN X Y Z X Y Z X Y Z 1 42 0.22 0.00 -0.01 0.02 0.00 0.13 0.00 0.18 0.00 2 6 0.20 0.06 -0.01 0.02 0.00 0.11 0.03 0.18 0.01 3 6 0.20 -0.06 -0.01 0.02 0.00 0.11 -0.03 0.18 -0.01 4 6 0.11 0.00 -0.03 0.01 -0.02 0.19 0.00 0.09 0.00 5 6 0.11 0.00 -0.03 0.01 0.02 0.19 0.00 0.09 0.00 6 8 -0.06 0.29 0.01 0.01 0.03 -0.17 0.14 0.09 0.00 7 8 -0.06 -0.29 0.01 0.01 -0.03 -0.17 -0.14 0.09 0.00 8 8 -0.14 0.02 -0.04 -0.01 -0.13 0.18 0.00 -0.11 -0.01 9 8 -0.14 -0.02 -0.04 -0.01 0.13 0.18 0.00 -0.11 0.01 10 15 -0.11 -0.23 0.02 0.00 -0.01 -0.29 -0.24 -0.17 0.01 11 15 -0.11 0.23 0.02 0.00 0.01 -0.29 0.24 -0.17 -0.01 12 17 -0.23 0.06 0.13 0.16 0.13 0.20 -0.26 -0.19 0.22 13 17 0.10 0.19 0.18 -0.05 0.17 -0.27 0.23 0.13 0.01 14 17 -0.10 -0.07 -0.29 -0.14 -0.27 0.02 0.12 -0.13 -0.24 15 17 -0.10 0.06 -0.29 -0.14 0.27 0.02 -0.12 -0.13 0.24 16 17 0.10 -0.19 0.18 -0.05 -0.17 -0.27 -0.23 0.13 -0.01 17 17 -0.23 -0.06 0.13 0.16 -0.13 0.20 0.26 -0.19 -0.22 22 23 24 A A A Frequencies -- 234.9579 235.5180 378.0613 Red. masses -- 34.3044 34.1340 13.5565 Frc consts -- 1.1158 1.1155 1.1416 IR Inten -- 12.8114 28.8331 11.5326 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.16 0.00 0.17 0.00 0.01 0.00 0.00 -0.06 2 6 0.00 0.11 0.00 0.12 0.02 0.01 0.02 0.00 -0.31 3 6 0.00 0.11 0.00 0.12 -0.02 0.01 0.02 0.00 -0.31 4 6 0.00 0.08 0.00 0.09 0.00 0.00 -0.01 0.51 0.17 5 6 0.00 0.08 0.00 0.09 0.00 0.00 -0.01 -0.51 0.18 6 8 0.09 0.04 0.01 0.02 0.12 0.00 -0.01 0.00 0.14 7 8 -0.09 0.04 -0.01 0.02 -0.12 0.00 -0.01 0.00 0.15 8 8 0.00 -0.05 -0.01 -0.05 0.00 -0.01 -0.01 0.20 0.22 9 8 0.00 -0.05 0.01 -0.05 0.00 -0.01 -0.01 -0.20 0.22 10 15 0.24 -0.22 -0.01 -0.27 0.22 0.01 -0.01 0.00 0.05 11 15 -0.24 -0.22 0.01 -0.27 -0.22 0.01 -0.01 0.00 0.05 12 17 0.18 0.22 -0.10 -0.24 -0.21 0.13 0.02 0.01 -0.01 13 17 0.00 -0.06 0.34 0.02 0.07 -0.33 -0.02 0.03 -0.05 14 17 -0.16 -0.24 -0.23 0.16 0.18 0.18 0.00 -0.03 -0.02 15 17 0.16 -0.24 0.23 0.16 -0.18 0.18 0.00 0.03 -0.02 16 17 0.00 -0.06 -0.34 0.02 -0.07 -0.33 -0.02 -0.03 -0.05 17 17 -0.18 0.22 0.10 -0.24 0.21 0.13 0.02 -0.01 -0.01 25 26 27 A A A Frequencies -- 378.8629 396.0062 396.2696 Red. masses -- 13.8998 29.6592 22.0047 Frc consts -- 1.1755 2.7404 2.0359 IR Inten -- 0.0064 13.4207 8.7285 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.07 0.00 -0.06 0.00 0.00 0.19 2 6 0.01 0.00 -0.28 -0.17 0.01 -0.05 -0.03 0.02 0.11 3 6 -0.01 0.00 0.28 -0.17 -0.01 -0.05 -0.03 -0.02 0.11 4 6 0.56 0.00 0.06 0.03 -0.11 0.12 0.02 0.27 -0.35 5 6 -0.56 0.00 -0.05 0.03 0.11 0.12 0.02 -0.27 -0.35 6 8 -0.01 -0.01 0.13 -0.03 -0.12 0.01 0.01 -0.01 -0.04 7 8 0.01 -0.01 -0.13 -0.03 0.12 0.01 0.01 0.01 -0.04 8 8 0.23 0.00 -0.02 -0.02 -0.04 0.11 0.01 0.11 -0.34 9 8 -0.23 0.00 0.02 -0.02 0.04 0.11 0.01 -0.11 -0.34 10 15 0.00 0.01 -0.12 0.11 0.49 -0.07 -0.03 0.13 0.26 11 15 0.00 0.01 0.12 0.11 -0.49 -0.07 -0.03 -0.13 0.26 12 17 -0.04 -0.01 0.01 -0.17 -0.07 0.06 0.06 0.01 -0.03 13 17 0.03 -0.05 0.09 0.06 -0.10 0.15 -0.03 0.05 -0.10 14 17 0.00 0.05 0.04 -0.02 -0.24 -0.15 -0.01 -0.16 -0.11 15 17 0.00 0.05 -0.04 -0.02 0.24 -0.15 -0.01 0.16 -0.11 16 17 -0.03 -0.05 -0.09 0.06 0.10 0.15 -0.03 -0.05 -0.10 17 17 0.04 -0.01 -0.01 -0.17 0.07 0.06 0.06 -0.01 -0.03 28 29 30 A A A Frequencies -- 404.9553 407.8540 410.3272 Red. masses -- 14.6489 22.3709 26.5637 Frc consts -- 1.4154 2.1925 2.6351 IR Inten -- 1.9247 273.6958 8.4084 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.03 0.00 -0.08 0.00 0.02 0.00 0.09 0.00 2 6 0.10 0.07 -0.04 -0.10 0.41 0.01 -0.22 -0.11 -0.02 3 6 -0.10 0.07 0.04 -0.10 -0.41 0.01 0.22 -0.11 0.02 4 6 0.10 -0.05 -0.45 -0.06 0.05 -0.04 0.00 0.05 -0.16 5 6 -0.10 -0.05 0.45 -0.06 -0.05 -0.04 0.00 0.05 0.16 6 8 0.07 0.09 0.03 0.28 0.10 0.01 -0.13 -0.19 0.00 7 8 -0.07 0.09 -0.03 0.28 -0.10 0.01 0.13 -0.19 0.00 8 8 0.01 0.00 0.49 0.02 0.02 -0.03 -0.01 -0.02 0.16 9 8 -0.01 0.00 -0.49 0.02 -0.02 -0.03 0.01 -0.02 -0.16 10 15 -0.04 -0.06 0.07 0.37 -0.08 0.00 0.45 0.13 -0.01 11 15 0.04 -0.06 -0.07 0.37 0.08 0.00 -0.45 0.13 0.01 12 17 0.04 0.02 -0.02 -0.23 -0.06 0.08 -0.29 -0.09 0.10 13 17 -0.01 0.02 -0.03 -0.05 0.06 -0.10 -0.04 0.03 -0.06 14 17 0.00 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.06 -0.03 15 17 0.00 0.01 0.00 -0.01 -0.03 0.01 0.02 -0.06 0.03 16 17 0.01 0.02 0.03 -0.05 -0.06 -0.10 0.04 0.03 0.06 17 17 -0.04 0.02 0.02 -0.23 0.06 0.08 0.29 -0.09 -0.10 31 32 33 A A A Frequencies -- 418.9451 424.7037 431.7564 Red. masses -- 25.8010 17.6603 25.1705 Frc consts -- 2.6681 1.8768 2.7645 IR Inten -- 1.6979 76.8910 241.2611 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.08 0.00 -0.04 0.00 -0.13 0.00 2 6 0.00 0.00 -0.20 0.08 0.45 -0.01 0.26 0.14 0.04 3 6 0.00 0.00 0.20 0.08 -0.45 -0.01 -0.26 0.14 -0.04 4 6 0.27 -0.01 0.14 -0.09 -0.08 0.04 -0.02 -0.19 0.01 5 6 -0.27 -0.01 -0.14 -0.09 0.08 0.04 0.02 -0.19 -0.01 6 8 -0.01 -0.01 0.09 0.35 0.24 0.02 0.18 0.23 0.00 7 8 0.01 -0.01 -0.09 0.35 -0.24 0.02 -0.18 0.23 0.00 8 8 0.10 0.01 -0.13 0.03 -0.03 0.05 -0.01 0.07 0.01 9 8 -0.10 0.01 0.13 0.03 0.03 0.05 0.01 0.07 -0.01 10 15 0.02 0.05 0.48 -0.24 0.08 0.02 0.01 0.43 -0.04 11 15 -0.02 0.05 -0.48 -0.24 -0.08 0.02 -0.01 0.43 0.04 12 17 0.07 0.02 -0.05 0.11 0.03 -0.04 -0.05 -0.04 0.02 13 17 -0.07 0.09 -0.21 0.03 -0.03 0.06 0.05 -0.08 0.12 14 17 -0.01 -0.15 -0.12 0.01 -0.05 -0.03 -0.02 -0.20 -0.12 15 17 0.01 -0.15 0.12 0.01 0.05 -0.03 0.02 -0.20 0.12 16 17 0.07 0.09 0.21 0.03 0.03 0.06 -0.04 -0.08 -0.12 17 17 -0.07 0.02 0.04 0.11 -0.03 -0.04 0.05 -0.04 -0.02 34 35 36 A A A Frequencies -- 436.8042 458.7783 465.4012 Red. masses -- 22.5516 19.9633 14.0115 Frc consts -- 2.5351 2.4756 1.7881 IR Inten -- 152.7122 45.8599 37.9675 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 0.00 -0.13 0.00 -0.09 0.00 -0.09 0.00 -0.01 2 6 -0.04 -0.03 -0.08 0.31 0.20 0.02 0.51 -0.26 0.02 3 6 -0.04 0.03 -0.08 -0.31 0.20 -0.02 0.51 0.26 0.02 4 6 0.03 -0.42 0.20 0.00 -0.15 0.12 -0.28 -0.02 0.00 5 6 0.03 0.42 0.20 0.00 -0.15 -0.12 -0.28 0.02 0.00 6 8 -0.03 -0.05 0.01 0.25 0.31 0.01 -0.05 0.24 0.00 7 8 -0.03 0.05 0.01 -0.25 0.31 -0.01 -0.05 -0.24 0.00 8 8 -0.02 -0.14 0.18 0.01 0.06 -0.13 0.10 -0.01 0.01 9 8 -0.02 0.14 0.18 -0.01 0.06 0.13 0.10 0.01 0.01 10 15 0.04 -0.04 0.39 0.24 -0.22 0.00 0.09 0.08 0.02 11 15 0.04 0.04 0.39 -0.24 -0.22 0.00 0.09 -0.08 0.02 12 17 0.04 0.02 -0.03 -0.10 -0.01 0.03 -0.03 -0.02 0.01 13 17 -0.06 0.09 -0.18 -0.04 0.06 -0.09 -0.01 0.00 -0.01 14 17 -0.01 -0.08 -0.08 -0.01 0.10 0.06 -0.01 -0.02 -0.01 15 17 -0.01 0.08 -0.08 0.01 0.10 -0.06 -0.01 0.02 -0.01 16 17 -0.06 -0.09 -0.18 0.04 0.06 0.09 -0.01 0.00 -0.01 17 17 0.04 -0.02 -0.03 0.10 -0.01 -0.03 -0.03 0.02 0.01 37 38 39 A A A Frequencies -- 514.1440 529.7966 563.7560 Red. masses -- 12.3710 12.3841 14.5708 Frc consts -- 1.9268 2.0480 2.7284 IR Inten -- 0.0188 0.2964 82.0350 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.16 2 6 -0.08 0.02 0.59 0.40 -0.35 0.07 -0.05 0.00 0.61 3 6 0.08 0.02 -0.59 -0.40 -0.35 -0.07 -0.05 0.00 0.61 4 6 0.32 -0.04 0.02 0.04 0.41 -0.02 -0.03 0.25 0.07 5 6 -0.32 -0.04 -0.02 -0.04 0.41 0.02 -0.03 -0.25 0.07 6 8 0.02 -0.01 -0.19 -0.11 0.11 -0.02 0.01 0.00 -0.18 7 8 -0.02 -0.01 0.19 0.11 0.11 0.02 0.01 0.00 -0.18 8 8 0.09 0.01 0.01 0.01 -0.13 -0.01 0.00 0.06 0.09 9 8 -0.09 0.01 -0.01 -0.01 -0.13 0.01 0.00 -0.06 0.09 10 15 0.00 0.00 0.02 0.02 0.01 0.01 0.00 0.00 0.05 11 15 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.05 12 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 13 17 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 17 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 17 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 17 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 580.0627 597.6207 1945.3176 Red. masses -- 14.4266 14.5885 13.3562 Frc consts -- 2.8600 3.0698 29.7792 IR Inten -- 92.7439 105.3174 763.0124 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 6 0.17 -0.06 0.04 0.27 -0.33 0.01 0.37 0.43 0.03 3 6 0.17 0.06 0.04 -0.27 -0.33 -0.01 0.37 -0.43 0.03 4 6 0.64 0.02 0.03 -0.01 -0.51 0.02 0.00 0.00 -0.08 5 6 0.64 -0.02 0.03 0.01 -0.51 -0.02 0.00 0.00 -0.08 6 8 0.01 0.09 -0.01 -0.14 0.02 -0.01 -0.27 -0.31 -0.02 7 8 0.01 -0.09 -0.01 0.14 0.02 0.01 -0.27 0.31 -0.02 8 8 -0.19 0.00 -0.01 0.00 0.15 0.01 0.00 0.00 0.06 9 8 -0.19 0.00 -0.01 0.00 0.15 -0.01 0.00 0.00 0.06 10 15 0.03 0.04 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 11 15 0.03 -0.04 0.00 0.02 -0.02 0.00 0.00 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 43 44 45 A A A Frequencies -- 1948.6639 1958.3670 2023.3137 Red. masses -- 13.4083 13.3437 13.2994 Frc consts -- 29.9984 30.1520 32.0780 IR Inten -- 1498.2083 632.6556 597.9130 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 0.06 0.06 0.00 0.31 0.36 0.02 0.22 0.25 0.01 3 6 0.06 -0.06 0.00 -0.31 0.36 -0.02 -0.22 0.25 -0.01 4 6 -0.03 0.03 0.56 0.02 -0.02 -0.32 -0.02 0.02 0.48 5 6 -0.03 -0.03 0.56 -0.02 -0.02 0.32 0.02 0.02 -0.48 6 8 -0.04 -0.05 0.00 -0.22 -0.25 -0.01 -0.15 -0.17 -0.01 7 8 -0.04 0.05 0.00 0.22 -0.25 0.01 0.15 -0.17 0.01 8 8 0.02 0.02 -0.41 0.01 0.01 -0.23 -0.02 -0.02 0.33 9 8 0.02 -0.02 -0.41 -0.01 0.01 0.23 0.02 -0.02 -0.33 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 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 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 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 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 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 -- 7791.66358******************** X 1.00000 0.00000 -0.00022 Y 0.00000 1.00000 0.00000 Z 0.00022 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) 0.01112 0.00839 0.00718 Rotational constants (GHZ): 0.23162 0.17484 0.14958 Zero-point vibrational energy 111301.4 (Joules/Mol) 26.60167 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.46 25.35 60.50 63.93 80.90 (Kelvin) 95.93 112.70 116.35 124.05 133.28 140.48 140.91 142.49 150.82 174.74 200.21 206.53 238.03 244.40 252.85 255.32 338.05 338.86 543.95 545.10 569.76 570.14 582.64 586.81 590.37 602.77 611.05 621.20 628.46 660.08 669.61 739.74 762.26 811.12 834.58 859.84 2798.87 2803.69 2817.65 2911.09 Zero-point correction= 0.042392 (Hartree/Particle) Thermal correction to Energy= 0.066585 Thermal correction to Enthalpy= 0.067529 Thermal correction to Gibbs Free Energy= -0.017469 Sum of electronic and zero-point Energies= -623.534679 Sum of electronic and thermal Energies= -623.510487 Sum of electronic and thermal Enthalpies= -623.509543 Sum of electronic and thermal Free Energies= -623.594541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.783 74.643 178.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.227 Vibrational 40.005 68.681 99.262 Vibration 1 0.593 1.987 7.868 Vibration 2 0.593 1.986 6.886 Vibration 3 0.595 1.980 5.160 Vibration 4 0.595 1.980 5.051 Vibration 5 0.596 1.975 4.585 Vibration 6 0.598 1.970 4.249 Vibration 7 0.600 1.964 3.932 Vibration 8 0.600 1.962 3.870 Vibration 9 0.601 1.959 3.744 Vibration 10 0.602 1.954 3.604 Vibration 11 0.603 1.951 3.501 Vibration 12 0.603 1.951 3.495 Vibration 13 0.604 1.950 3.473 Vibration 14 0.605 1.945 3.363 Vibration 15 0.609 1.931 3.077 Vibration 16 0.615 1.914 2.815 Vibration 17 0.616 1.910 2.756 Vibration 18 0.624 1.885 2.487 Vibration 19 0.625 1.880 2.437 Vibration 20 0.628 1.872 2.373 Vibration 21 0.628 1.870 2.355 Vibration 22 0.655 1.787 1.841 Vibration 23 0.655 1.786 1.836 Vibration 24 0.748 1.517 1.047 Vibration 25 0.749 1.515 1.044 Vibration 26 0.763 1.479 0.977 Vibration 27 0.763 1.478 0.976 Vibration 28 0.770 1.459 0.945 Vibration 29 0.772 1.453 0.934 Vibration 30 0.774 1.448 0.925 Vibration 31 0.782 1.429 0.896 Vibration 32 0.787 1.417 0.876 Vibration 33 0.793 1.401 0.853 Vibration 34 0.797 1.390 0.837 Vibration 35 0.817 1.341 0.770 Vibration 36 0.823 1.327 0.751 Vibration 37 0.869 1.219 0.624 Vibration 38 0.885 1.184 0.588 Vibration 39 0.920 1.110 0.516 Vibration 40 0.937 1.074 0.485 Vibration 41 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.108402D+09 8.035036 18.501354 Total V=0 0.342117D+28 27.534175 63.399781 Vib (Bot) 0.233975D-07 -7.630831 -17.570638 Vib (Bot) 1 0.192839D+02 1.285195 2.959270 Vib (Bot) 2 0.117556D+02 1.070243 2.464326 Vib (Bot) 3 0.491944D+01 0.691915 1.593194 Vib (Bot) 4 0.465488D+01 0.667909 1.537916 Vib (Bot) 5 0.367416D+01 0.565158 1.301325 Vib (Bot) 6 0.309478D+01 0.490630 1.129718 Vib (Bot) 7 0.262975D+01 0.419914 0.966887 Vib (Bot) 8 0.254631D+01 0.405911 0.934644 Vib (Bot) 9 0.238630D+01 0.377726 0.869745 Vib (Bot) 10 0.221848D+01 0.346056 0.796823 Vib (Bot) 11 0.210283D+01 0.322805 0.743286 Vib (Bot) 12 0.209630D+01 0.321454 0.740176 Vib (Bot) 13 0.207262D+01 0.316521 0.728816 Vib (Bot) 14 0.195597D+01 0.291361 0.670884 Vib (Bot) 15 0.168207D+01 0.225845 0.520028 Vib (Bot) 16 0.146157D+01 0.164820 0.379511 Vib (Bot) 17 0.141515D+01 0.150801 0.347233 Vib (Bot) 18 0.121990D+01 0.086323 0.198767 Vib (Bot) 19 0.118643D+01 0.074244 0.170952 Vib (Bot) 20 0.114454D+01 0.058632 0.135005 Vib (Bot) 21 0.113281D+01 0.054158 0.124703 Vib (Bot) 22 0.836436D+00 -0.077567 -0.178605 Vib (Bot) 23 0.834238D+00 -0.078710 -0.181236 Vib (Bot) 24 0.478891D+00 -0.319763 -0.736281 Vib (Bot) 25 0.477611D+00 -0.320925 -0.738958 Vib (Bot) 26 0.451397D+00 -0.345442 -0.795409 Vib (Bot) 27 0.451010D+00 -0.345814 -0.796265 Vib (Bot) 28 0.438536D+00 -0.357994 -0.824313 Vib (Bot) 29 0.434484D+00 -0.362027 -0.833597 Vib (Bot) 30 0.431068D+00 -0.365454 -0.841490 Vib (Bot) 31 0.419460D+00 -0.377309 -0.868786 Vib (Bot) 32 0.411949D+00 -0.385157 -0.886856 Vib (Bot) 33 0.403004D+00 -0.394690 -0.908808 Vib (Bot) 34 0.396768D+00 -0.401463 -0.924403 Vib (Bot) 35 0.371116D+00 -0.430491 -0.991241 Vib (Bot) 36 0.363828D+00 -0.439103 -1.011073 Vib (Bot) 37 0.315629D+00 -0.500823 -1.153187 Vib (Bot) 38 0.301926D+00 -0.520100 -1.197574 Vib (Bot) 39 0.274682D+00 -0.561170 -1.292143 Vib (Bot) 40 0.262683D+00 -0.580568 -1.336808 Vib (Bot) 41 0.250468D+00 -0.601247 -1.384423 Vib (V=0) 0.738428D+12 11.868308 27.327789 Vib (V=0) 1 0.197904D+02 1.296454 2.985195 Vib (V=0) 2 0.122662D+02 1.088709 2.506846 Vib (V=0) 3 0.544478D+01 0.735980 1.694657 Vib (V=0) 4 0.518166D+01 0.714469 1.645125 Vib (V=0) 5 0.420803D+01 0.624079 1.436994 Vib (V=0) 6 0.363491D+01 0.560494 1.290585 Vib (V=0) 7 0.317686D+01 0.501998 1.155892 Vib (V=0) 8 0.309493D+01 0.490651 1.129767 Vib (V=0) 9 0.293812D+01 0.468070 1.077771 Vib (V=0) 10 0.277413D+01 0.443127 1.020337 Vib (V=0) 11 0.266146D+01 0.425120 0.978875 Vib (V=0) 12 0.265511D+01 0.424082 0.976485 Vib (V=0) 13 0.263208D+01 0.420299 0.967775 Vib (V=0) 14 0.251886D+01 0.401204 0.923807 Vib (V=0) 15 0.225481D+01 0.353111 0.813068 Vib (V=0) 16 0.204473D+01 0.310636 0.715265 Vib (V=0) 17 0.200088D+01 0.301221 0.693587 Vib (V=0) 18 0.181839D+01 0.259687 0.597951 Vib (V=0) 19 0.178749D+01 0.252243 0.580811 Vib (V=0) 20 0.174899D+01 0.242788 0.559039 Vib (V=0) 21 0.173825D+01 0.240112 0.552879 Vib (V=0) 22 0.147449D+01 0.168641 0.388310 Vib (V=0) 23 0.147260D+01 0.168085 0.387031 Vib (V=0) 24 0.119234D+01 0.076401 0.175919 Vib (V=0) 25 0.119146D+01 0.076078 0.175177 Vib (V=0) 26 0.117362D+01 0.069526 0.160090 Vib (V=0) 27 0.117336D+01 0.069430 0.159869 Vib (V=0) 28 0.116507D+01 0.066351 0.152779 Vib (V=0) 29 0.116240D+01 0.065356 0.150488 Vib (V=0) 30 0.116017D+01 0.064520 0.148563 Vib (V=0) 31 0.115265D+01 0.061696 0.142060 Vib (V=0) 32 0.114784D+01 0.059883 0.137885 Vib (V=0) 33 0.114219D+01 0.057740 0.132951 Vib (V=0) 34 0.113830D+01 0.056256 0.129535 Vib (V=0) 35 0.112268D+01 0.050255 0.115716 Vib (V=0) 36 0.111836D+01 0.048582 0.111865 Vib (V=0) 37 0.109129D+01 0.037939 0.087359 Vib (V=0) 38 0.108409D+01 0.035065 0.080739 Vib (V=0) 39 0.107048D+01 0.029579 0.068109 Vib (V=0) 40 0.106480D+01 0.027269 0.062790 Vib (V=0) 41 0.105923D+01 0.024989 0.057539 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.111512D+08 7.047320 16.227054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000000015 -0.000002356 -0.000005369 2 6 0.000000437 -0.000000205 -0.000004100 3 6 -0.000005374 0.000001227 0.000001054 4 6 0.000002067 -0.000007423 0.000003022 5 6 -0.000002770 0.000005466 0.000000618 6 8 -0.000000472 -0.000000753 0.000004196 7 8 0.000005480 0.000000038 -0.000001112 8 8 0.000000975 -0.000002906 0.000001276 9 8 0.000000301 0.000004889 -0.000001695 10 15 0.000007379 -0.000004721 -0.000003467 11 15 -0.000008573 0.000006971 0.000006803 12 17 -0.000003381 -0.000001121 0.000000841 13 17 -0.000002101 0.000000058 0.000001121 14 17 0.000000854 -0.000000479 0.000001239 15 17 0.000002208 -0.000000708 -0.000001634 16 17 0.000001465 -0.000000302 -0.000001231 17 17 0.000001521 0.000002324 -0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008573 RMS 0.000003365 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 Mo 2 C 1 0.000000( 1) 3 C 1 0.000000( 2) 2 0.000001( 17) 4 C 1 -0.000003( 3) 3 -0.000010( 18) 2 -0.000001( 32) 0 5 C 1 -0.000003( 4) 3 0.000004( 19) 2 0.000010( 33) 0 6 O 2 0.000004( 5) 1 0.000002( 20) 3 0.000000( 34) 0 7 O 3 0.000005( 6) 1 0.000004( 21) 2 0.000044( 35) 0 8 O 5 0.000003( 7) 1 -0.000003( 22) 3 0.000000( 36) 0 9 O 4 0.000005( 8) 1 0.000003( 23) 3 0.000000( 37) 0 10 P 1 -0.000003( 9) 3 -0.000008( 24) 7 -0.000004( 38) 0 11 P 1 -0.000002( 10) 3 0.000006( 25) 7 -0.000040( 39) 0 12 Cl 10 0.000003( 11) 1 0.000011( 26) 3 -0.000002( 40) 0 13 Cl 10 0.000001( 12) 1 0.000008( 27) 3 -0.000004( 41) 0 14 Cl 10 -0.000001( 13) 1 -0.000002( 28) 3 0.000004( 42) 0 15 Cl 11 -0.000001( 14) 1 0.000011( 29) 3 0.000003( 43) 0 16 Cl 11 0.000001( 15) 1 0.000004( 30) 3 -0.000005( 44) 0 17 Cl 11 0.000003( 16) 1 0.000002( 31) 3 -0.000006( 45) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000044059 RMS 0.000009929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00005 0.00011 0.00011 0.00013 0.00016 Eigenvalues --- 0.00258 0.01658 0.05247 0.05942 0.06139 Eigenvalues --- 0.06803 0.07159 0.07651 0.08049 0.08331 Eigenvalues --- 0.08430 0.09525 0.09750 0.10182 0.10372 Eigenvalues --- 0.10700 0.11045 0.11641 0.12050 0.13003 Eigenvalues --- 0.14566 0.16549 0.16986 0.18798 0.24106 Eigenvalues --- 0.30319 0.30588 0.32811 0.33112 0.34023 Eigenvalues --- 0.40786 0.43393 0.44621 0.49918 0.53291 Eigenvalues --- 0.63522 0.98824 0.99475 1.00639 1.03034 Angle between quadratic step and forces= 86.80 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.80152 0.00000 0.00000 0.00001 0.00001 3.80153 B2 3.80152 0.00000 0.00000 0.00002 0.00002 3.80153 B3 3.88859 0.00000 0.00000 -0.00001 -0.00001 3.88857 B4 3.88858 0.00000 0.00000 -0.00001 -0.00001 3.88857 B5 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 B6 2.22169 0.00001 0.00000 0.00000 0.00000 2.22170 B7 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 B8 2.21686 0.00000 0.00000 0.00001 0.00001 2.21686 B9 4.74708 0.00000 0.00000 -0.00008 -0.00008 4.74701 B10 4.74707 0.00000 0.00000 -0.00007 -0.00007 4.74701 B11 4.23275 0.00000 0.00000 0.00002 0.00002 4.23277 B12 4.22578 0.00000 0.00000 0.00002 0.00002 4.22581 B13 4.23262 0.00000 0.00000 -0.00001 -0.00001 4.23261 B14 4.23265 0.00000 0.00000 -0.00004 -0.00004 4.23261 B15 4.22578 0.00000 0.00000 0.00002 0.00002 4.22581 B16 4.23272 0.00000 0.00000 0.00005 0.00005 4.23277 A1 1.51952 0.00000 0.00000 0.00005 0.00005 1.51957 A2 1.56631 -0.00001 0.00000 0.00017 0.00017 1.56648 A3 1.55444 0.00000 0.00000 -0.00018 -0.00018 1.55427 A4 3.10376 0.00000 0.00000 0.00002 0.00002 3.10378 A5 3.10374 0.00000 0.00000 0.00004 0.00004 3.10378 A6 3.10548 0.00000 0.00000 -0.00004 -0.00004 3.10544 A7 3.10540 0.00000 0.00000 0.00004 0.00004 3.10544 A8 3.07325 -0.00001 0.00000 -0.00010 -0.00010 3.07315 A9 1.56058 0.00001 0.00000 -0.00008 -0.00008 1.56050 A10 2.02448 0.00001 0.00000 0.00005 0.00005 2.02453 A11 2.10077 0.00001 0.00000 0.00019 0.00019 2.10096 A12 2.06285 0.00000 0.00000 -0.00023 -0.00023 2.06262 A13 2.06242 0.00001 0.00000 0.00020 0.00020 2.06262 A14 2.10088 0.00000 0.00000 0.00007 0.00007 2.10096 A15 2.02477 0.00000 0.00000 -0.00025 -0.00025 2.02453 D1 1.55464 0.00000 0.00000 -0.00017 -0.00017 1.55447 D2 -1.56718 0.00001 0.00000 -0.00014 -0.00014 -1.56732 D3 0.19711 0.00000 0.00000 0.00298 0.00298 0.20009 D4 0.19644 0.00004 0.00000 0.00365 0.00365 0.20008 D5 0.71915 0.00000 0.00000 0.00005 0.00005 0.71919 D6 -0.79994 0.00000 0.00000 -0.00051 -0.00051 -0.80045 D7 -0.25126 0.00000 0.00000 -0.00260 -0.00260 -0.25386 D8 -2.97476 -0.00004 0.00000 0.00325 0.00325 -2.97150 D9 0.02401 0.00000 0.00000 0.00630 0.00630 0.03031 D10 2.11356 0.00000 0.00000 0.00646 0.00646 2.12002 D11 -2.02083 0.00000 0.00000 0.00649 0.00649 -2.01434 D12 -2.46603 0.00000 0.00000 -0.00164 -0.00164 -2.46766 D13 1.66862 -0.00001 0.00000 -0.00192 -0.00192 1.66670 D14 -0.42124 -0.00001 0.00000 -0.00178 -0.00178 -0.42301 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006488 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-2.444967D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\03-F eb-2011\1\\# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=co nver=9\\Title Card Required\\0,1\Mo\C,1,B1\C,1,B2,2,A1\C,1,B3,3,A2,2,D 1,0\C,1,B4,3,A3,2,D2,0\O,2,B5,1,A4,3,D3,0\O,3,B6,1,A5,2,D4,0\O,5,B7,1, A6,3,D5,0\O,4,B8,1,A7,3,D6,0\P,1,B9,3,A8,7,D7,0\P,1,B10,3,A9,7,D8,0\Cl ,10,B11,1,A10,3,D9,0\Cl,10,B12,1,A11,3,D10,0\Cl,10,B13,1,A12,3,D11,0\C l,11,B14,1,A13,3,D12,0\Cl,11,B15,1,A14,3,D13,0\Cl,11,B16,1,A15,3,D14,0 \\B1=2.01167862\B2=2.01167636\B3=2.05775168\B4=2.05774909\B5=1.1756717 6\B6=1.17567028\B7=1.1731126\B8=1.17310971\B9=2.51204829\B10=2.5120427 7\B11=2.23987618\B12=2.23618778\B13=2.23980486\B14=2.23981992\B15=2.23 618877\B16=2.23986054\A1=87.06194654\A2=89.74281288\A3=89.06311908\A4= 177.83262356\A5=177.83144854\A6=177.93079346\A7=177.92647869\A8=176.08 404839\A9=89.41469025\A10=115.99414337\A11=120.36507994\A12=118.192589 01\A13=118.16793208\A14=120.37182208\A15=116.01099102\D1=89.07447055\D 2=-89.79301992\D3=11.29350552\D4=11.25496102\D5=41.20405797\D6=-45.832 90458\D7=-14.39599123\D8=-170.44100275\D9=1.37570559\D10=121.0980607\D 11=-115.78503465\D12=-141.29287674\D13=95.60497807\D14=-24.13507356\\V ersion=EM64L-G09RevB.01\State=1-A\HF=-623.577072\RMSD=5.496e-10\RMSF=3 .365e-06\ZeroPoint=0.0423925\Thermal=0.0665851\Dipole=0.355263,-0.0000 806,0.3734713\DipoleDeriv=-2.5648069,-0.0160565,-0.0103465,0.0310973,- 2.2951202,-0.0296748,-0.0106581,0.015191,-2.5659063,0.3947021,-0.00026 29,0.1573258,-0.000178,0.3659034,0.0410977,0.2615849,0.030256,2.962006 8,2.9337505,-0.0301505,0.3918524,-0.040959,0.3658982,-0.0019076,0.2877 509,-0.0012829,0.4229842,0.4117571,0.0690034,0.0023835,0.2802828,2.627 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IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 30 minutes 25.9 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 3 18:02:14 2011.