Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36792/Gau-16187.inp -scrdir=/home/scan-user-1/run/36792/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 16188. 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.5096010.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; ------------------ trans optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo P 1 B1 P 1 B2 2 A1 Cl 2 B3 1 A2 3 D1 0 Cl 2 B4 1 A3 3 D2 0 Cl 2 B5 1 A4 3 D3 0 Cl 3 B6 1 A5 2 D4 0 Cl 3 B7 1 A6 2 D5 0 Cl 3 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 1 B10 10 A9 3 D8 0 C 1 B11 10 A10 11 D9 0 C 1 B12 10 A11 11 D10 0 O 12 B13 1 A12 10 D11 0 O 11 B14 1 A13 10 D12 0 O 13 B15 1 A14 10 D13 0 O 10 B16 1 A15 12 D14 0 Variables: B1 2.4449 B2 2.44492 B3 2.24042 B4 2.24141 B5 2.24145 B6 2.24141 B7 2.24145 B8 2.24041 B9 2.05994 B10 2.06042 B11 2.05994 B12 2.06044 B13 1.17219 B14 1.17265 B15 1.17263 B16 1.1733 A1 177.38847 A2 120.34557 A3 117.32861 A4 117.265 A5 117.32129 A6 117.27347 A7 120.34362 A8 88.69591 A9 90.50323 A10 179.9901 A11 90.49717 A12 179.97871 A13 179.18623 A14 179.18589 A15 179.98767 D1 -178.92027 D2 59.93741 D3 -57.86789 D4 -59.84851 D5 57.96254 D6 179.02764 D7 -0.78145 D8 89.98989 D9 173.70271 D10 179.9924 D11 71.24854 D12 -177.76446 D13 178.52816 D14 -78.62659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4449 calculate D2E/DX2 analytically ! ! B2 2.4449 calculate D2E/DX2 analytically ! ! B3 2.2404 calculate D2E/DX2 analytically ! ! B4 2.2414 calculate D2E/DX2 analytically ! ! B5 2.2415 calculate D2E/DX2 analytically ! ! B6 2.2414 calculate D2E/DX2 analytically ! ! B7 2.2414 calculate D2E/DX2 analytically ! ! B8 2.2404 calculate D2E/DX2 analytically ! ! B9 2.0599 calculate D2E/DX2 analytically ! ! B10 2.0604 calculate D2E/DX2 analytically ! ! B11 2.0599 calculate D2E/DX2 analytically ! ! B12 2.0604 calculate D2E/DX2 analytically ! ! B13 1.1722 calculate D2E/DX2 analytically ! ! B14 1.1726 calculate D2E/DX2 analytically ! ! B15 1.1726 calculate D2E/DX2 analytically ! ! B16 1.1733 calculate D2E/DX2 analytically ! ! A1 177.3885 calculate D2E/DX2 analytically ! ! A2 120.3456 calculate D2E/DX2 analytically ! ! A3 117.3286 calculate D2E/DX2 analytically ! ! A4 117.265 calculate D2E/DX2 analytically ! ! A5 117.3213 calculate D2E/DX2 analytically ! ! A6 117.2735 calculate D2E/DX2 analytically ! ! A7 120.3436 calculate D2E/DX2 analytically ! ! A8 88.6959 calculate D2E/DX2 analytically ! ! A9 90.5032 calculate D2E/DX2 analytically ! ! A10 179.9901 calculate D2E/DX2 analytically ! ! A11 90.4972 calculate D2E/DX2 analytically ! ! A12 179.9787 calculate D2E/DX2 analytically ! ! A13 179.1862 calculate D2E/DX2 analytically ! ! A14 179.1859 calculate D2E/DX2 analytically ! ! A15 179.9877 calculate D2E/DX2 analytically ! ! D1 -178.9203 calculate D2E/DX2 analytically ! ! D2 59.9374 calculate D2E/DX2 analytically ! ! D3 -57.8679 calculate D2E/DX2 analytically ! ! D4 -59.8485 calculate D2E/DX2 analytically ! ! D5 57.9625 calculate D2E/DX2 analytically ! ! D6 179.0276 calculate D2E/DX2 analytically ! ! D7 -0.7814 calculate D2E/DX2 analytically ! ! D8 89.9899 calculate D2E/DX2 analytically ! ! D9 173.7027 calculate D2E/DX2 analytically ! ! D10 179.9924 calculate D2E/DX2 analytically ! ! D11 71.2485 calculate D2E/DX2 analytically ! ! D12 -177.7645 calculate D2E/DX2 analytically ! ! D13 178.5282 calculate D2E/DX2 analytically ! ! D14 -78.6266 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 15 0 0.000000 0.000000 2.444901 3 15 0 0.111400 0.000000 -2.442379 4 17 0 -1.933122 -0.036434 3.576790 5 17 0 0.997506 1.723381 3.473918 6 17 0 1.059715 -1.687229 3.471724 7 17 0 1.157480 1.721943 -3.424498 8 17 0 1.213947 -1.688847 -3.420276 9 17 0 -1.768239 -0.032812 -3.661108 10 6 0 2.059211 0.028087 0.046881 11 6 0 0.009989 -2.060395 0.000505 12 6 0 -2.059224 -0.027733 -0.046843 13 6 0 -0.045958 2.059932 -0.001051 14 8 0 -3.230994 -0.043330 -0.073892 15 8 0 -0.000949 -3.232989 -0.000236 16 8 0 -0.088748 3.231778 -0.002455 17 8 0 3.232100 0.044161 0.073344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444901 0.000000 3 P 2.444918 4.888549 0.000000 4 Cl 4.065921 2.240416 6.357027 0.000000 5 Cl 4.004144 2.241414 6.225576 3.419958 0.000000 6 Cl 4.002825 2.241451 6.222753 3.419537 3.411177 7 Cl 4.004003 6.225327 2.241413 7.852500 6.900272 8 Cl 4.003019 6.223035 2.241450 7.848149 7.695457 9 Cl 4.065889 6.356971 2.240406 7.239777 7.851252 10 C 2.059936 3.160955 3.160882 5.329460 3.968100 11 C 2.060419 3.196935 3.197373 4.545538 5.230368 12 C 2.059944 3.232639 3.232797 3.625837 4.980538 13 C 2.060444 3.198141 3.198150 4.555994 3.643830 14 O 3.232130 4.097013 4.096731 3.874533 5.795554 15 O 3.232989 4.053506 4.053259 5.171690 6.134514 16 O 3.232997 4.054851 4.054340 5.185935 3.942129 17 O 3.233233 4.009077 4.008687 6.241807 4.401942 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.693497 0.000000 8 Cl 6.893726 3.411261 0.000000 9 Cl 7.849313 3.419793 3.419633 0.000000 10 C 3.958642 3.966452 3.960242 5.329378 0.000000 11 C 3.645619 5.230055 3.645450 4.547593 2.926298 12 C 4.986183 4.981678 4.985279 3.625963 4.119880 13 C 5.227226 3.644516 5.227983 4.554321 2.926162 14 O 5.803790 5.796677 5.802027 3.874000 5.292065 15 O 3.945743 6.133424 3.944239 5.173629 3.857603 16 O 6.130702 3.942469 6.131155 5.183046 3.857434 17 O 4.389301 4.399306 4.391086 6.241429 1.173297 11 12 13 14 15 11 C 0.000000 12 C 2.900965 0.000000 13 C 4.120707 2.900635 0.000000 14 O 3.818122 1.172186 3.817522 0.000000 15 O 1.172646 3.809506 5.293112 4.540104 0.000000 16 O 5.293094 3.809089 1.172628 4.539289 6.465363 17 O 3.849216 5.293177 3.848964 6.465363 4.604100 16 17 16 O 0.000000 17 O 4.603767 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 0.000037 0.057002 -0.001221 2 15 0 2.444303 0.001315 -0.000124 3 15 0 -2.444246 0.001285 0.000037 4 17 0 3.619939 1.908493 -0.004056 5 17 0 3.450273 -1.055588 -1.701570 6 17 0 3.446774 -1.045600 1.709591 7 17 0 -3.449998 -1.058330 -1.699848 8 17 0 -3.446951 -1.042745 1.711376 9 17 0 -3.619837 1.908469 -0.007441 10 6 0 -0.000006 -2.002876 0.014251 11 6 0 0.000382 0.090573 2.058924 12 6 0 0.000119 2.116885 -0.017047 13 6 0 -0.000034 0.059405 -2.061664 14 8 0 -0.000229 3.289035 -0.026237 15 8 0 -0.000071 0.126317 3.231025 16 8 0 -0.000502 0.077428 -3.234154 17 8 0 -0.000271 -3.176141 0.022987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991613 0.1332381 0.1331282 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 996.0055816753 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= 3160 LenP2D= 12245. 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=85557634. 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 SCF Done: E(RB3LYP) = -623.576031020 A.U. after 19 cycles Convg = 0.2840D-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= 3160 LenP2D= 12245. 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= 6.22D+02 1.47D+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= 8.55D+01 1.49D+00. 51 vectors produced by pass 2 Test12= 1.10D-14 1.85D-09 XBig12= 9.37D-01 2.32D-01. 51 vectors produced by pass 3 Test12= 1.10D-14 1.85D-09 XBig12= 9.85D-03 1.95D-02. 51 vectors produced by pass 4 Test12= 1.10D-14 1.85D-09 XBig12= 3.57D-05 1.46D-03. 51 vectors produced by pass 5 Test12= 1.10D-14 1.85D-09 XBig12= 5.32D-08 5.00D-05. 28 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 7.16D-11 1.65D-06. 6 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 1.52D-13 7.58D-08. 2 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 2.32D-16 2.78D-09. Inverted reduced A of dimension 342 with in-core refinement. Isotropic polarizability for W= 0.000000 240.73 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 -- -19.28398 -19.28307 -19.28305 -19.28278 -10.37113 Alpha occ. eigenvalues -- -10.37089 -10.37072 -10.37071 -2.53007 -1.55947 Alpha occ. eigenvalues -- -1.55486 -1.55466 -1.20140 -1.20053 -1.19993 Alpha occ. eigenvalues -- -1.19976 -0.90486 -0.90412 -0.85127 -0.85125 Alpha occ. eigenvalues -- -0.85063 -0.85061 -0.67899 -0.66681 -0.62324 Alpha occ. eigenvalues -- -0.60728 -0.59712 -0.59683 -0.52216 -0.51372 Alpha occ. eigenvalues -- -0.50928 -0.50728 -0.50696 -0.50442 -0.50128 Alpha occ. eigenvalues -- -0.50112 -0.49715 -0.49045 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46717 -0.46512 -0.46468 -0.44295 -0.44274 Alpha occ. eigenvalues -- -0.43795 -0.37767 -0.37753 -0.37749 -0.37741 Alpha occ. eigenvalues -- -0.36849 -0.35889 -0.35847 -0.35843 -0.35794 Alpha occ. eigenvalues -- -0.35265 -0.35259 -0.35087 -0.29545 -0.29487 Alpha occ. eigenvalues -- -0.29418 Alpha virt. eigenvalues -- -0.18307 -0.16607 -0.14272 -0.14197 -0.10851 Alpha virt. eigenvalues -- -0.10630 -0.10064 -0.10028 -0.09851 -0.08857 Alpha virt. eigenvalues -- -0.05058 -0.03729 -0.03699 -0.02650 -0.01552 Alpha virt. eigenvalues -- 0.00914 0.01918 0.01938 0.02444 0.04424 Alpha virt. eigenvalues -- 0.19278 0.21688 0.21823 0.22082 0.22380 Alpha virt. eigenvalues -- 0.26682 0.27161 0.29709 0.29757 0.30811 Alpha virt. eigenvalues -- 0.31685 0.32352 0.34949 0.34996 0.37040 Alpha virt. eigenvalues -- 0.42287 0.43771 0.43855 0.45963 0.46556 Alpha virt. eigenvalues -- 0.49122 0.50131 0.52819 0.53589 0.54353 Alpha virt. eigenvalues -- 0.56082 0.56100 0.56866 0.62378 0.62956 Alpha virt. eigenvalues -- 0.64068 0.64106 0.65722 0.66253 0.66307 Alpha virt. eigenvalues -- 0.66336 0.66768 0.67494 0.68161 0.68893 Alpha virt. eigenvalues -- 0.71657 0.72027 0.72224 0.72359 0.72457 Alpha virt. eigenvalues -- 0.73576 0.76088 0.76405 0.77715 0.78497 Alpha virt. eigenvalues -- 0.78757 0.79063 0.79700 0.80231 0.82240 Alpha virt. eigenvalues -- 0.82788 0.86431 0.89053 0.89335 0.91807 Alpha virt. eigenvalues -- 0.92695 1.16135 1.20548 1.20924 1.66935 Alpha virt. eigenvalues -- 1.74719 1.74880 1.76676 6.01883 6.17118 Alpha virt. eigenvalues -- 6.27241 6.56736 6.78062 7.88011 12.42735 Alpha virt. eigenvalues -- 15.96753 17.25053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315747 -0.009376 -0.009351 -0.052777 -0.057786 -0.057878 2 P -0.009376 4.253919 -0.004782 0.167379 0.162594 0.162507 3 P -0.009351 -0.004782 4.253873 0.000031 0.000047 0.000047 4 Cl -0.052777 0.167379 0.000031 7.064079 -0.033734 -0.033760 5 Cl -0.057786 0.162594 0.000047 -0.033734 7.078622 -0.034073 6 Cl -0.057878 0.162507 0.000047 -0.033760 -0.034073 7.078911 7 Cl -0.057789 0.000047 0.162574 0.000000 0.000000 0.000000 8 Cl -0.057858 0.000047 0.162523 0.000000 0.000000 0.000000 9 Cl -0.052765 0.000031 0.167374 0.000000 0.000000 0.000000 10 C 0.008446 -0.008919 -0.008917 0.000066 0.001918 0.001939 11 C -0.017132 -0.006071 -0.006037 0.000686 0.000133 0.002294 12 C -0.055492 -0.003922 -0.003903 0.002676 0.000322 0.000318 13 C -0.017887 -0.005985 -0.005991 0.000673 0.002294 0.000135 14 O 0.010148 -0.001185 -0.001187 -0.000014 0.000000 0.000000 15 O 0.009872 -0.001144 -0.001146 0.000007 0.000000 0.000028 16 O 0.009870 -0.001145 -0.001145 0.000006 0.000027 0.000000 17 O 0.010359 -0.001146 -0.001147 0.000000 0.000058 0.000059 7 8 9 10 11 12 1 Mo -0.057789 -0.057858 -0.052765 0.008446 -0.017132 -0.055492 2 P 0.000047 0.000047 0.000031 -0.008919 -0.006071 -0.003922 3 P 0.162574 0.162523 0.167374 -0.008917 -0.006037 -0.003903 4 Cl 0.000000 0.000000 0.000000 0.000066 0.000686 0.002676 5 Cl 0.000000 0.000000 0.000000 0.001918 0.000133 0.000322 6 Cl 0.000000 0.000000 0.000000 0.001939 0.002294 0.000318 7 Cl 7.078681 -0.034068 -0.033746 0.001920 0.000133 0.000321 8 Cl -0.034068 7.078868 -0.033753 0.001935 0.002280 0.000319 9 Cl -0.033746 -0.033753 7.064098 0.000066 0.000683 0.002664 10 C 0.001920 0.001935 0.000066 5.289653 0.011897 -0.012337 11 C 0.000133 0.002280 0.000683 0.011897 5.329730 0.007470 12 C 0.000321 0.000319 0.002664 -0.012337 0.007470 5.382110 13 C 0.002285 0.000135 0.000675 0.011853 -0.012641 0.007414 14 O 0.000000 0.000000 -0.000013 0.000028 -0.000545 0.597797 15 O 0.000000 0.000029 0.000007 -0.000243 0.596399 -0.000638 16 O 0.000028 0.000000 0.000006 -0.000246 0.000029 -0.000640 17 O 0.000059 0.000059 0.000000 0.594691 -0.000353 0.000029 13 14 15 16 17 1 Mo -0.017887 0.010148 0.009872 0.009870 0.010359 2 P -0.005985 -0.001185 -0.001144 -0.001145 -0.001146 3 P -0.005991 -0.001187 -0.001146 -0.001145 -0.001147 4 Cl 0.000673 -0.000014 0.000007 0.000006 0.000000 5 Cl 0.002294 0.000000 0.000000 0.000027 0.000058 6 Cl 0.000135 0.000000 0.000028 0.000000 0.000059 7 Cl 0.002285 0.000000 0.000000 0.000028 0.000059 8 Cl 0.000135 0.000000 0.000029 0.000000 0.000059 9 Cl 0.000675 -0.000013 0.000007 0.000006 0.000000 10 C 0.011853 0.000028 -0.000243 -0.000246 0.594691 11 C -0.012641 -0.000545 0.596399 0.000029 -0.000353 12 C 0.007414 0.597797 -0.000638 -0.000640 0.000029 13 C 5.330804 -0.000549 0.000029 0.596440 -0.000358 14 O -0.000549 7.473147 0.000042 0.000042 0.000000 15 O 0.000029 0.000042 7.478416 0.000000 0.000030 16 O 0.596440 0.000042 0.000000 7.478292 0.000030 17 O -0.000358 0.000000 0.000030 0.000030 7.483488 Mulliken atomic charges: 1 1 Mo 0.081649 2 P 0.297149 3 P 0.297136 4 Cl -0.115318 5 Cl -0.120422 6 Cl -0.120526 7 Cl -0.120445 8 Cl -0.120515 9 Cl -0.115327 10 C 0.106251 11 C 0.091045 12 C 0.075493 13 C 0.090673 14 O -0.077707 15 O -0.081685 16 O -0.081592 17 O -0.085859 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081649 2 P 0.297149 3 P 0.297136 4 Cl -0.115318 5 Cl -0.120422 6 Cl -0.120526 7 Cl -0.120445 8 Cl -0.120515 9 Cl -0.115327 10 C 0.106251 11 C 0.091045 12 C 0.075493 13 C 0.090673 14 O -0.077707 15 O -0.081685 16 O -0.081592 17 O -0.085859 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.622759 2 P 1.963888 3 P 1.963828 4 Cl -0.499480 5 Cl -0.486499 6 Cl -0.486226 7 Cl -0.486475 8 Cl -0.486237 9 Cl -0.499464 10 C 1.136322 11 C 1.134277 12 C 1.134481 13 C 1.134331 14 O -0.721514 15 O -0.725073 16 O -0.725031 17 O -0.728369 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.622759 2 P 1.963888 3 P 1.963828 4 Cl -0.499480 5 Cl -0.486499 6 Cl -0.486226 7 Cl -0.486475 8 Cl -0.486237 9 Cl -0.499464 10 C 1.136322 11 C 1.134277 12 C 1.134481 13 C 1.134331 14 O -0.721514 15 O -0.725073 16 O -0.725031 17 O -0.728369 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4591.3108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= 0.3049 Z= -0.0065 Tot= 0.3049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6853 YY= -173.1378 ZZ= -173.2905 XY= 0.0009 XZ= -0.0009 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3141 YY= 2.2334 ZZ= 2.0807 XY= 0.0009 XZ= -0.0009 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -1.3361 ZZZ= -0.0305 XYY= 0.0067 XXY= 1.8962 XXZ= -0.0374 XZZ= 0.0092 YZZ= 1.9989 YYZ= 0.0148 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.6689 YYYY= -2111.2959 ZZZZ= -2105.2653 XXXY= 0.0026 XXXZ= -0.0020 YYYX= 0.0010 YYYZ= 1.5156 ZZZX= -0.0047 ZZZY= -1.5006 XXYY= -1428.1537 XXZZ= -1430.2577 YYZZ= -636.6328 XXYZ= 0.0113 YYXZ= -0.0017 ZZXY= 0.0006 N-N= 9.960055816753D+02 E-N=-3.394776868310D+03 KE= 5.115346252828D+02 Exact polarizability: 297.771 0.000 212.829 0.004 0.005 211.601 Approx polarizability: 478.140 0.000 484.350 0.018 0.000 482.276 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3241 LenP2D= 16514. 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 --- -2.2217 -1.6168 -0.0005 -0.0003 0.0005 3.0483 Low frequencies --- 5.1579 6.2222 37.2048 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 -- 4.9386 6.1308 37.2048 Red. masses -- 21.7854 34.6919 27.0445 Frc consts -- 0.0003 0.0008 0.0221 IR Inten -- 0.0941 0.0000 0.4187 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.17 0.00 2 15 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 4 17 0.00 0.00 0.27 0.00 0.00 0.40 -0.27 0.20 0.00 5 17 0.08 0.19 -0.07 0.04 0.35 -0.21 0.17 0.19 -0.01 6 17 -0.08 -0.19 -0.07 -0.04 -0.35 -0.21 0.18 0.19 0.00 7 17 -0.08 0.19 -0.07 0.04 -0.35 0.21 -0.17 0.19 -0.01 8 17 0.08 -0.19 -0.07 -0.04 0.35 0.20 -0.18 0.19 0.00 9 17 0.00 0.00 0.28 0.00 0.00 -0.40 0.27 0.20 0.00 10 6 0.00 0.00 0.16 0.00 0.00 0.00 0.00 -0.17 0.00 11 6 0.00 0.21 -0.04 0.04 0.00 0.00 0.00 -0.25 0.00 12 6 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 -0.17 0.00 13 6 0.00 -0.21 -0.04 -0.04 0.00 0.00 0.00 -0.25 0.00 14 8 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 -0.17 0.00 15 8 0.00 0.33 -0.05 0.07 0.00 0.00 0.00 -0.35 0.01 16 8 0.00 -0.33 -0.04 -0.07 0.00 0.00 0.00 -0.34 0.00 17 8 0.00 0.00 0.27 0.00 0.00 0.00 0.00 -0.17 0.00 4 5 6 A A A Frequencies -- 40.2195 72.2484 78.5535 Red. masses -- 25.6592 17.9496 18.7895 Frc consts -- 0.0245 0.0552 0.0683 IR Inten -- 0.3116 0.0001 1.0695 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.10 2 15 0.00 0.00 0.03 -0.01 0.07 0.00 0.00 0.00 -0.09 3 15 0.00 0.00 0.03 -0.01 -0.07 0.00 0.00 0.00 -0.09 4 17 0.00 0.00 0.13 0.18 -0.05 0.00 0.00 0.00 -0.03 5 17 0.23 -0.07 0.21 -0.12 -0.03 -0.01 0.16 0.00 0.00 6 17 -0.23 0.07 0.21 -0.12 -0.03 0.01 -0.16 0.00 0.00 7 17 -0.23 -0.07 0.21 -0.12 0.03 0.01 -0.16 0.00 0.00 8 17 0.23 0.07 0.21 -0.12 0.03 -0.01 0.16 0.00 0.00 9 17 0.00 0.00 0.13 0.18 0.05 0.00 0.00 0.00 -0.03 10 6 0.00 0.00 -0.32 0.37 0.00 0.00 0.00 0.00 0.16 11 6 0.00 -0.07 -0.15 -0.09 0.00 0.00 0.00 0.01 -0.11 12 6 0.00 0.00 -0.15 -0.09 0.00 0.00 0.00 0.00 0.21 13 6 0.00 0.06 -0.15 -0.09 0.00 0.00 0.00 -0.01 -0.11 14 8 0.00 0.00 -0.20 -0.10 0.00 0.00 0.00 0.01 0.67 15 8 0.00 -0.10 -0.15 -0.22 0.00 0.00 0.00 0.03 -0.11 16 8 0.00 0.10 -0.15 -0.21 0.00 0.00 0.00 -0.04 -0.11 17 8 0.00 0.00 -0.49 0.77 0.00 0.00 0.00 0.00 0.54 7 8 9 A A A Frequencies -- 79.0834 80.0979 83.3184 Red. masses -- 18.8162 18.6277 15.8702 Frc consts -- 0.0693 0.0704 0.0649 IR Inten -- 0.0000 1.0953 0.0010 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 2 15 0.00 0.00 0.07 0.00 -0.09 0.00 0.01 -0.01 0.00 3 15 0.00 0.00 -0.07 0.00 -0.09 0.00 0.01 0.01 0.00 4 17 0.00 0.00 -0.02 -0.18 0.01 0.00 -0.06 0.03 0.00 5 17 -0.20 0.03 -0.07 0.08 -0.02 0.01 0.05 0.04 -0.01 6 17 0.20 -0.03 -0.07 0.08 -0.02 -0.01 0.05 0.04 0.01 7 17 -0.20 -0.03 0.07 -0.08 -0.02 0.01 0.05 -0.04 0.01 8 17 0.20 0.03 0.07 -0.08 -0.02 -0.01 0.05 -0.04 -0.01 9 17 0.00 0.00 0.02 0.18 0.01 0.00 -0.06 -0.03 0.00 10 6 0.00 0.00 0.00 0.00 -0.11 0.00 -0.02 0.00 0.00 11 6 -0.29 0.00 0.00 0.00 0.19 -0.01 -0.17 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.11 0.00 0.31 0.00 0.00 13 6 0.29 0.00 0.00 0.00 0.19 0.00 -0.18 0.00 0.00 14 8 0.01 0.00 0.00 0.00 -0.12 0.00 0.67 0.00 0.00 15 8 -0.57 0.00 0.00 0.00 0.61 -0.02 -0.42 0.00 0.00 16 8 0.56 0.00 0.00 0.00 0.61 0.01 -0.43 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 10 11 12 A A A Frequencies -- 88.2761 96.8545 102.4345 Red. masses -- 15.5400 18.0549 27.9642 Frc consts -- 0.0713 0.0998 0.1729 IR Inten -- 0.0015 0.0277 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 2 15 0.00 0.00 0.00 0.09 0.02 0.00 0.00 0.00 -0.17 3 15 0.00 0.00 0.00 0.09 -0.02 0.00 0.00 0.00 0.17 4 17 0.00 0.00 0.01 0.19 -0.04 0.00 0.00 0.00 -0.27 5 17 -0.03 0.00 -0.01 0.09 0.01 0.00 0.32 0.10 -0.06 6 17 0.03 0.00 -0.01 0.09 0.01 0.00 -0.32 -0.09 -0.06 7 17 0.03 0.00 -0.01 0.09 -0.01 0.00 0.32 -0.10 0.07 8 17 -0.03 0.00 -0.01 0.09 -0.01 0.00 -0.32 0.09 0.06 9 17 0.00 0.00 0.01 0.19 0.04 0.00 0.00 0.00 0.27 10 6 0.00 0.00 -0.19 -0.11 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.18 0.01 -0.14 0.00 0.00 -0.14 0.00 0.00 12 6 0.00 0.00 0.17 -0.19 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.18 0.01 -0.14 0.00 0.00 0.14 0.00 0.00 14 8 0.00 0.00 0.42 -0.52 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.47 0.00 -0.43 0.00 0.00 -0.39 0.00 0.00 16 8 0.00 -0.47 0.01 -0.43 0.00 0.00 0.39 0.00 0.00 17 8 0.00 0.00 -0.50 -0.38 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 103.0629 109.9745 123.2415 Red. masses -- 27.6873 34.5587 31.4497 Frc consts -- 0.1733 0.2463 0.2814 IR Inten -- 0.0000 0.0092 0.4327 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 2 15 -0.01 0.17 0.00 0.18 0.00 0.00 0.00 0.00 0.02 3 15 -0.01 -0.17 0.00 -0.18 0.00 0.00 0.00 0.00 0.02 4 17 0.34 -0.02 0.00 0.41 -0.12 0.00 0.00 0.00 0.37 5 17 -0.19 0.20 -0.10 0.37 0.05 0.05 -0.25 -0.20 0.00 6 17 -0.19 0.20 0.10 0.36 0.05 -0.05 0.26 0.20 -0.01 7 17 -0.19 -0.20 0.11 -0.37 0.05 0.05 0.25 -0.20 0.00 8 17 -0.19 -0.20 -0.10 -0.36 0.05 -0.05 -0.26 0.20 -0.01 9 17 0.34 0.02 0.00 -0.41 -0.12 0.00 0.00 0.00 0.37 10 6 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 11 6 0.06 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 -0.23 12 6 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 13 6 0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.23 14 8 0.33 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.16 15 8 0.16 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 -0.22 16 8 0.15 0.00 0.00 0.00 0.06 0.00 0.00 0.01 -0.23 17 8 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 16 17 18 A A A Frequencies -- 125.3108 161.2177 162.6625 Red. masses -- 31.6865 32.6751 32.7365 Frc consts -- 0.2932 0.5004 0.5103 IR Inten -- 0.3860 0.0000 0.0614 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 0.00 0.00 0.00 0.04 0.00 0.00 2 15 0.01 -0.03 0.00 0.00 0.00 -0.31 0.03 0.30 0.00 3 15 -0.01 -0.03 0.00 0.00 0.00 0.31 0.03 -0.30 0.00 4 17 -0.24 0.13 0.00 0.00 0.00 0.34 0.09 0.35 0.00 5 17 0.17 -0.25 0.22 0.07 -0.30 -0.16 -0.08 -0.18 0.28 6 17 0.16 -0.25 -0.22 -0.08 0.30 -0.16 -0.08 -0.19 -0.28 7 17 -0.17 -0.24 0.22 0.07 0.31 0.16 -0.08 0.18 -0.28 8 17 -0.16 -0.25 -0.22 -0.08 -0.30 0.17 -0.08 0.19 0.28 9 17 0.24 0.13 0.00 0.00 -0.01 -0.34 0.09 -0.35 0.01 10 6 0.00 0.23 0.00 0.00 0.00 0.00 0.03 0.00 0.00 11 6 0.00 0.06 0.01 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.22 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.00 0.06 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.22 0.00 0.00 0.00 0.00 0.16 0.00 0.00 15 8 0.00 -0.16 0.01 -0.20 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 -0.16 -0.01 0.20 0.00 0.00 -0.02 0.00 0.00 17 8 0.00 0.23 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 19 20 21 A A A Frequencies -- 171.7292 190.3829 190.6113 Red. masses -- 38.6644 29.9786 30.1133 Frc consts -- 0.6718 0.6402 0.6446 IR Inten -- 6.4574 0.7523 0.7994 Atom AN X Y Z X Y Z X Y Z 1 42 0.38 0.00 0.00 0.00 0.00 0.15 0.00 -0.15 0.00 2 15 0.16 -0.04 0.00 0.00 0.00 -0.30 0.01 0.29 0.00 3 15 0.16 0.04 0.00 0.00 0.00 -0.30 -0.01 0.29 0.00 4 17 -0.21 0.18 0.00 0.00 0.00 0.21 0.21 0.29 0.00 5 17 -0.21 -0.07 -0.22 0.15 -0.24 -0.17 -0.09 -0.09 0.23 6 17 -0.21 -0.07 0.22 -0.15 0.24 -0.17 -0.10 -0.08 -0.23 7 17 -0.21 0.07 0.22 -0.15 -0.24 -0.17 0.09 -0.09 0.23 8 17 -0.21 0.07 -0.22 0.15 0.24 -0.17 0.10 -0.08 -0.23 9 17 -0.21 -0.18 0.00 0.00 0.00 0.21 -0.21 0.29 0.00 10 6 0.17 0.00 0.00 0.00 0.00 0.09 0.00 -0.24 0.00 11 6 0.18 0.00 0.00 0.00 0.01 0.24 0.00 -0.09 0.00 12 6 0.18 0.00 0.00 0.00 0.00 0.09 0.00 -0.24 0.00 13 6 0.18 0.00 0.00 0.00 0.00 0.24 0.00 -0.09 0.00 14 8 -0.18 0.00 0.00 0.00 0.00 -0.10 0.00 -0.24 0.00 15 8 -0.18 0.00 0.00 0.00 -0.01 0.24 0.00 0.11 0.00 16 8 -0.18 0.00 0.00 0.00 0.01 0.24 0.00 0.11 0.00 17 8 -0.18 0.00 0.00 0.00 0.00 -0.11 0.00 -0.23 0.00 22 23 24 A A A Frequencies -- 240.2023 251.7636 346.2299 Red. masses -- 34.1247 36.9289 12.7408 Frc consts -- 1.1600 1.3791 0.8999 IR Inten -- 0.0423 37.6031 0.0039 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 2 15 0.32 -0.02 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 3 15 -0.32 -0.02 0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 4 17 0.06 0.37 0.00 -0.09 -0.32 0.00 0.00 0.00 0.00 5 17 0.03 -0.18 -0.31 -0.06 0.16 0.26 0.00 0.00 0.00 6 17 0.02 -0.18 0.31 -0.06 0.15 -0.26 0.00 0.00 0.00 7 17 -0.03 -0.18 -0.31 -0.06 -0.16 -0.26 0.00 0.00 0.00 8 17 -0.02 -0.18 0.31 -0.06 -0.15 0.26 0.00 0.00 0.00 9 17 -0.06 0.37 0.00 -0.09 0.32 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.17 0.00 0.00 0.00 0.00 0.45 11 6 0.00 0.00 -0.01 0.17 0.00 0.00 0.00 0.45 -0.01 12 6 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 -0.45 13 6 0.00 0.00 0.01 0.17 0.00 0.00 0.00 -0.45 -0.01 14 8 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.21 15 8 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 -0.21 0.01 16 8 0.00 0.00 0.01 -0.08 0.00 0.00 0.00 0.21 0.00 17 8 0.00 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 -0.22 25 26 27 A A A Frequencies -- 388.6096 388.6447 389.3964 Red. masses -- 17.8008 20.2645 22.0083 Frc consts -- 1.5839 1.8034 1.9662 IR Inten -- 0.0216 1.5269 0.4157 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.02 -0.01 0.00 0.18 0.00 0.00 0.00 0.21 2 15 0.00 -0.02 -0.28 0.00 0.25 -0.03 0.00 -0.01 0.25 3 15 0.00 -0.03 0.26 0.00 0.24 0.04 0.00 0.00 0.27 4 17 0.01 0.01 0.01 -0.08 -0.13 0.00 0.00 0.00 -0.01 5 17 -0.08 0.08 0.14 0.03 -0.04 -0.05 0.07 -0.06 -0.11 6 17 0.07 -0.07 0.13 0.05 -0.05 0.08 -0.07 0.07 -0.11 7 17 -0.07 -0.07 -0.12 -0.05 -0.06 -0.08 -0.08 -0.07 -0.12 8 17 0.08 0.08 -0.13 -0.03 -0.03 0.04 0.08 0.07 -0.12 9 17 -0.01 0.02 -0.01 0.08 -0.13 0.00 0.00 0.00 -0.01 10 6 0.01 0.02 -0.01 0.01 -0.18 0.01 0.00 0.01 0.20 11 6 0.56 -0.02 -0.01 0.07 0.16 0.17 0.02 -0.02 -0.40 12 6 -0.01 0.05 -0.01 -0.01 -0.50 0.01 0.00 0.01 0.18 13 6 -0.56 -0.02 0.03 -0.07 0.16 -0.19 -0.02 0.01 -0.39 14 8 0.00 0.05 0.00 0.00 -0.51 0.00 0.00 0.01 -0.07 15 8 -0.22 0.01 -0.01 -0.03 -0.05 0.18 -0.01 0.00 -0.41 16 8 0.22 0.01 0.03 0.03 -0.06 -0.20 0.01 0.00 -0.40 17 8 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 0.01 -0.08 28 29 30 A A A Frequencies -- 389.5854 401.3254 406.8753 Red. masses -- 17.3085 14.9405 14.7808 Frc consts -- 1.5478 1.4178 1.4417 IR Inten -- 1.7024 3.9037 0.0411 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 2 15 0.01 -0.26 0.00 0.00 -0.04 0.00 -0.11 0.00 0.00 3 15 0.01 0.26 0.00 0.00 -0.04 0.00 0.12 0.00 0.00 4 17 0.09 0.15 0.00 0.02 0.03 0.00 0.03 0.03 0.00 5 17 -0.05 0.05 0.08 -0.01 0.01 0.01 0.02 -0.02 -0.03 6 17 -0.05 0.05 -0.07 -0.01 0.01 -0.01 0.02 -0.02 0.03 7 17 -0.05 -0.05 -0.08 0.01 0.01 0.01 -0.02 -0.02 -0.03 8 17 -0.05 -0.05 0.07 0.01 0.01 -0.01 -0.02 -0.02 0.03 9 17 0.09 -0.15 0.00 -0.02 0.03 0.00 -0.03 0.03 0.00 10 6 -0.57 0.00 0.00 0.00 0.47 0.00 0.00 -0.35 0.00 11 6 0.01 0.00 0.00 0.00 -0.08 0.33 0.00 0.00 0.32 12 6 0.58 0.00 0.00 0.00 -0.14 0.00 0.00 0.35 0.00 13 6 -0.01 0.00 0.00 0.00 -0.09 -0.33 0.00 0.00 -0.32 14 8 -0.22 0.00 0.00 0.00 -0.16 0.00 0.00 0.38 0.00 15 8 -0.01 0.00 0.00 0.00 0.04 0.35 0.00 0.01 0.34 16 8 0.00 0.00 0.00 0.00 0.04 -0.35 0.00 0.00 -0.34 17 8 0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.37 0.00 31 32 33 A A A Frequencies -- 408.8020 423.2863 425.5951 Red. masses -- 32.1797 25.2389 25.1017 Frc consts -- 3.1685 2.6643 2.6788 IR Inten -- 727.7023 168.4634 166.0273 Atom AN X Y Z X Y Z X Y Z 1 42 -0.08 0.00 0.00 0.00 0.00 -0.17 0.00 -0.15 0.00 2 15 0.58 -0.03 0.00 0.00 0.00 0.43 0.00 0.43 0.00 3 15 0.58 0.03 0.00 0.00 0.00 0.43 0.00 0.43 0.00 4 17 -0.14 -0.17 0.00 0.00 0.00 -0.02 -0.10 -0.18 0.00 5 17 -0.12 0.10 0.15 0.08 -0.08 -0.15 0.05 -0.07 -0.08 6 17 -0.12 0.10 -0.15 -0.08 0.08 -0.15 0.05 -0.07 0.08 7 17 -0.12 -0.10 -0.15 -0.08 -0.08 -0.15 -0.05 -0.07 -0.08 8 17 -0.12 -0.09 0.15 0.08 0.08 -0.15 -0.05 -0.07 0.08 9 17 -0.14 0.17 0.00 0.00 0.00 -0.02 0.10 -0.18 0.00 10 6 0.03 0.00 0.00 0.00 -0.01 -0.27 0.00 0.19 0.00 11 6 -0.04 0.00 0.00 0.00 0.01 0.26 0.00 -0.27 -0.06 12 6 -0.12 0.00 0.00 0.00 0.00 -0.28 0.00 0.31 0.00 13 6 -0.04 0.00 0.00 0.00 0.00 0.26 0.00 -0.27 0.07 14 8 0.04 0.00 0.00 0.00 0.00 0.10 0.00 0.33 0.00 15 8 0.01 0.00 0.00 0.00 0.01 0.28 0.00 0.10 -0.08 16 8 0.01 0.00 0.00 0.00 -0.01 0.28 0.00 0.10 0.09 17 8 -0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.20 0.00 34 35 36 A A A Frequencies -- 436.3484 436.4655 457.8903 Red. masses -- 18.3532 18.9287 29.1138 Frc consts -- 2.0589 2.1246 3.5964 IR Inten -- 0.0796 5.9717 0.0813 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 -0.01 0.00 2 15 0.00 -0.03 0.34 0.04 0.35 0.03 0.57 0.00 0.00 3 15 0.00 0.03 -0.34 0.04 -0.35 -0.03 -0.57 0.00 0.00 4 17 0.01 0.01 -0.02 -0.09 -0.15 0.00 -0.13 -0.14 0.00 5 17 0.06 -0.05 -0.10 0.04 -0.05 -0.06 -0.10 0.07 0.11 6 17 -0.06 0.06 -0.11 0.03 -0.04 0.04 -0.10 0.07 -0.11 7 17 0.06 0.05 0.10 0.04 0.05 0.06 0.10 0.07 0.11 8 17 -0.06 -0.06 0.11 0.03 0.04 -0.04 0.10 0.07 -0.11 9 17 0.01 -0.01 0.02 -0.09 0.15 0.00 0.13 -0.14 0.00 10 6 0.05 0.00 0.00 -0.51 0.00 0.00 0.00 -0.12 0.00 11 6 0.56 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.12 12 6 -0.06 0.00 0.00 0.58 0.00 0.00 0.00 0.13 0.00 13 6 -0.56 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 -0.12 14 8 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 0.17 0.00 15 8 -0.18 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.15 16 8 0.18 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.15 17 8 -0.02 0.00 0.00 0.16 0.00 0.00 0.00 -0.15 0.00 37 38 39 A A A Frequencies -- 483.2626 523.0687 574.1215 Red. masses -- 12.3169 12.3783 14.3919 Frc consts -- 1.6948 1.9954 2.7950 IR Inten -- 0.0019 0.0096 87.8709 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 -0.15 2 15 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.05 3 15 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.05 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.48 0.50 0.00 0.00 0.00 0.01 0.66 11 6 0.00 -0.48 0.02 -0.48 0.00 0.00 0.00 0.01 0.06 12 6 0.00 0.00 -0.48 0.45 0.00 0.00 0.00 0.01 0.67 13 6 0.00 0.48 0.01 -0.48 0.00 0.00 0.00 0.00 0.06 14 8 0.00 0.00 0.14 -0.14 0.00 0.00 0.00 0.00 -0.20 15 8 0.00 0.14 0.00 0.15 0.00 0.00 0.00 0.00 0.06 16 8 0.00 -0.14 0.00 0.15 0.00 0.00 0.00 0.00 0.06 17 8 0.00 0.00 -0.14 -0.16 0.00 0.00 0.00 0.00 -0.20 40 41 42 A A A Frequencies -- 574.3014 603.5603 1950.4748 Red. masses -- 14.4072 14.1954 13.4113 Frc consts -- 2.7997 3.0468 30.0610 IR Inten -- 89.8739 138.3532 1475.4400 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 2 15 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.06 -0.01 0.49 0.00 0.00 0.00 0.61 0.00 11 6 0.00 0.66 -0.02 0.48 0.00 0.00 0.00 0.00 0.02 12 6 0.00 0.06 -0.01 0.47 0.00 0.00 0.00 0.53 0.00 13 6 0.00 0.66 0.01 0.48 0.00 0.00 0.00 0.00 -0.01 14 8 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 -0.39 0.00 15 8 0.00 -0.20 0.00 -0.13 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 -0.20 0.00 -0.13 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.06 0.00 -0.14 0.00 0.00 0.00 -0.45 0.00 43 44 45 A A A Frequencies -- 1951.1172 1977.3882 2031.1686 Red. masses -- 13.4126 13.3318 13.2971 Frc consts -- 30.0837 30.7130 32.3221 IR Inten -- 1466.7530 0.6390 3.7709 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 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 -0.39 0.00 11 6 0.00 0.02 0.57 0.00 -0.01 -0.41 0.00 0.01 0.41 12 6 0.00 0.00 0.00 0.00 0.44 0.00 0.00 0.43 0.00 13 6 0.00 -0.01 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 14 8 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 -0.30 0.00 15 8 0.00 -0.01 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.28 16 8 0.00 0.01 -0.42 0.00 0.00 -0.29 0.00 0.00 0.29 17 8 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.27 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 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6032.67007******************** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00005 Z 0.00000 0.00005 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) 0.01436 0.00639 0.00639 Rotational constants (GHZ): 0.29916 0.13324 0.13313 Zero-point vibrational energy 111055.5 (Joules/Mol) 26.54291 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.11 8.82 53.53 57.87 103.95 (Kelvin) 113.02 113.78 115.24 119.88 127.01 139.35 147.38 148.28 158.23 177.32 180.29 231.96 234.03 247.08 273.92 274.25 345.60 362.23 498.15 559.12 559.17 560.25 560.53 577.42 585.40 588.17 609.01 612.34 627.81 627.98 658.80 695.31 752.58 826.03 826.29 868.39 2806.29 2807.22 2845.02 2922.39 Zero-point correction= 0.042299 (Hartree/Particle) Thermal correction to Energy= 0.066526 Thermal correction to Enthalpy= 0.067470 Thermal correction to Gibbs Free Energy= -0.019100 Sum of electronic and zero-point Energies= -623.533732 Sum of electronic and thermal Energies= -623.509505 Sum of electronic and thermal Enthalpies= -623.508561 Sum of electronic and thermal Free Energies= -623.595131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.746 74.844 182.203 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.359 Vibrational 39.968 68.883 102.440 Vibration 1 0.593 1.987 9.413 Vibration 2 0.593 1.987 8.983 Vibration 3 0.594 1.982 5.403 Vibration 4 0.594 1.981 5.248 Vibration 5 0.598 1.967 4.091 Vibration 6 0.600 1.964 3.927 Vibration 7 0.600 1.963 3.914 Vibration 8 0.600 1.963 3.888 Vibration 9 0.600 1.961 3.811 Vibration 10 0.601 1.957 3.698 Vibration 11 0.603 1.951 3.517 Vibration 12 0.605 1.947 3.407 Vibration 13 0.605 1.947 3.396 Vibration 14 0.606 1.941 3.269 Vibration 15 0.610 1.930 3.049 Vibration 16 0.610 1.928 3.017 Vibration 17 0.622 1.890 2.535 Vibration 18 0.623 1.888 2.519 Vibration 19 0.626 1.877 2.416 Vibration 20 0.634 1.853 2.224 Vibration 21 0.634 1.853 2.222 Vibration 22 0.657 1.779 1.801 Vibration 23 0.664 1.760 1.718 Vibration 24 0.724 1.583 1.183 Vibration 25 0.757 1.495 1.005 Vibration 26 0.757 1.494 1.005 Vibration 27 0.757 1.493 1.002 Vibration 28 0.758 1.492 1.002 Vibration 29 0.767 1.467 0.958 Vibration 30 0.772 1.455 0.938 Vibration 31 0.773 1.451 0.931 Vibration 32 0.785 1.420 0.881 Vibration 33 0.787 1.415 0.873 Vibration 34 0.797 1.391 0.838 Vibration 35 0.797 1.391 0.838 Vibration 36 0.816 1.343 0.772 Vibration 37 0.839 1.287 0.701 Vibration 38 0.878 1.199 0.603 Vibration 39 0.930 1.087 0.496 Vibration 40 0.931 1.087 0.496 Vibration 41 0.962 1.024 0.444 Q Log10(Q) Ln(Q) Total Bot 0.610353D+09 8.785581 20.229548 Total V=0 0.174441D+29 28.241648 65.028797 Vib (Bot) 0.123301D-06 -6.909033 -15.908636 Vib (Bot) 1 0.419588D+02 1.622823 3.736689 Vib (Bot) 2 0.337992D+02 1.528907 3.520438 Vib (Bot) 3 0.556236D+01 0.745259 1.716023 Vib (Bot) 4 0.514427D+01 0.711324 1.637883 Vib (Bot) 5 0.285375D+01 0.455416 1.048634 Vib (Bot) 6 0.262228D+01 0.418679 0.964045 Vib (Bot) 7 0.260450D+01 0.415724 0.957240 Vib (Bot) 8 0.257111D+01 0.410120 0.944337 Vib (Bot) 9 0.247047D+01 0.392780 0.904409 Vib (Bot) 10 0.232981D+01 0.367320 0.845785 Vib (Bot) 11 0.212020D+01 0.326376 0.751509 Vib (Bot) 12 0.200255D+01 0.301583 0.694421 Vib (Bot) 13 0.199009D+01 0.298873 0.688179 Vib (Bot) 14 0.186237D+01 0.270065 0.621848 Vib (Bot) 15 0.165693D+01 0.219303 0.504965 Vib (Bot) 16 0.162876D+01 0.211856 0.487817 Vib (Bot) 17 0.125352D+01 0.098131 0.225955 Vib (Bot) 18 0.124183D+01 0.094061 0.216584 Vib (Bot) 19 0.117285D+01 0.069241 0.159433 Vib (Bot) 20 0.105111D+01 0.021646 0.049842 Vib (Bot) 21 0.104976D+01 0.021089 0.048560 Vib (Bot) 22 0.816240D+00 -0.088182 -0.203046 Vib (Bot) 23 0.774569D+00 -0.110940 -0.255449 Vib (Bot) 24 0.534181D+00 -0.272312 -0.627021 Vib (Bot) 25 0.462442D+00 -0.334942 -0.771233 Vib (Bot) 26 0.462389D+00 -0.334992 -0.771348 Vib (Bot) 27 0.461249D+00 -0.336065 -0.773817 Vib (Bot) 28 0.460963D+00 -0.336334 -0.774438 Vib (Bot) 29 0.443688D+00 -0.352922 -0.812633 Vib (Bot) 30 0.435846D+00 -0.360667 -0.830467 Vib (Bot) 31 0.433170D+00 -0.363342 -0.836626 Vib (Bot) 32 0.413780D+00 -0.383230 -0.882420 Vib (Bot) 33 0.410803D+00 -0.386366 -0.889641 Vib (Bot) 34 0.397326D+00 -0.400853 -0.922999 Vib (Bot) 35 0.397182D+00 -0.401010 -0.923360 Vib (Bot) 36 0.372108D+00 -0.429331 -0.988572 Vib (Bot) 37 0.345108D+00 -0.462044 -1.063897 Vib (Bot) 38 0.307721D+00 -0.511843 -1.178562 Vib (Bot) 39 0.266979D+00 -0.573523 -1.320586 Vib (Bot) 40 0.266848D+00 -0.573737 -1.321078 Vib (Bot) 41 0.246492D+00 -0.608197 -1.400426 Vib (V=0) 0.352398D+13 12.547034 28.890613 Vib (V=0) 1 0.424618D+02 1.627998 3.748605 Vib (V=0) 2 0.343029D+02 1.535331 3.535231 Vib (V=0) 3 0.608479D+01 0.784246 1.805792 Vib (V=0) 4 0.566851D+01 0.753469 1.734926 Vib (V=0) 5 0.339722D+01 0.531124 1.222958 Vib (V=0) 6 0.316952D+01 0.500994 1.153581 Vib (V=0) 7 0.315206D+01 0.498594 1.148056 Vib (V=0) 8 0.311927D+01 0.494054 1.137600 Vib (V=0) 9 0.302056D+01 0.480088 1.105442 Vib (V=0) 10 0.288286D+01 0.459823 1.058781 Vib (V=0) 11 0.267836D+01 0.427868 0.985203 Vib (V=0) 12 0.256403D+01 0.408922 0.941578 Vib (V=0) 13 0.255194D+01 0.406870 0.936854 Vib (V=0) 14 0.242832D+01 0.385306 0.887199 Vib (V=0) 15 0.223072D+01 0.348446 0.802327 Vib (V=0) 16 0.220377D+01 0.343167 0.790172 Vib (V=0) 17 0.184956D+01 0.267068 0.614948 Vib (V=0) 18 0.183871D+01 0.264512 0.609062 Vib (V=0) 19 0.177498D+01 0.249193 0.573787 Vib (V=0) 20 0.166397D+01 0.221145 0.509205 Vib (V=0) 21 0.166275D+01 0.220828 0.508474 Vib (V=0) 22 0.145721D+01 0.163522 0.376523 Vib (V=0) 23 0.142193D+01 0.152878 0.352016 Vib (V=0) 24 0.123168D+01 0.090496 0.208375 Vib (V=0) 25 0.118107D+01 0.072275 0.166419 Vib (V=0) 26 0.118103D+01 0.072261 0.166388 Vib (V=0) 27 0.118026D+01 0.071977 0.165733 Vib (V=0) 28 0.118006D+01 0.071905 0.165568 Vib (V=0) 29 0.116848D+01 0.067620 0.155700 Vib (V=0) 30 0.116330D+01 0.065690 0.151257 Vib (V=0) 31 0.116154D+01 0.065034 0.149747 Vib (V=0) 32 0.114901D+01 0.060324 0.138901 Vib (V=0) 33 0.114712D+01 0.059607 0.137251 Vib (V=0) 34 0.113865D+01 0.056388 0.129839 Vib (V=0) 35 0.113856D+01 0.056354 0.129761 Vib (V=0) 36 0.112327D+01 0.050484 0.116243 Vib (V=0) 37 0.110754D+01 0.044358 0.102138 Vib (V=0) 38 0.108710D+01 0.036271 0.083518 Vib (V=0) 39 0.106681D+01 0.028089 0.064676 Vib (V=0) 40 0.106675D+01 0.028063 0.064618 Vib (V=0) 41 0.105746D+01 0.024263 0.055867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.119143D+08 7.076067 16.293246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000031581 0.000002765 0.000096499 2 15 0.000005129 -0.000001159 0.000013381 3 15 -0.000003293 -0.000004459 -0.000004058 4 17 0.000004319 0.000005614 -0.000004445 5 17 -0.000005827 -0.000004297 0.000001045 6 17 0.000001105 0.000003550 -0.000001927 7 17 -0.000000271 -0.000004741 0.000000183 8 17 0.000000399 0.000008141 0.000000394 9 17 0.000001912 0.000001168 0.000002907 10 6 -0.000060736 -0.000002754 -0.000027518 11 6 0.000028719 0.000053734 -0.000067808 12 6 0.000049581 -0.000001667 -0.000038707 13 6 0.000034184 -0.000067500 -0.000052329 14 8 -0.000048604 0.000000151 0.000016607 15 8 -0.000012497 -0.000051240 0.000030594 16 8 -0.000015769 0.000059410 0.000021949 17 8 0.000053230 0.000003285 0.000013231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096499 RMS 0.000031197 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 Mo 2 P 1 0.000008( 1) 3 P 1 0.000001( 2) 2 0.000011( 17) 4 Cl 2 -0.000006( 3) 1 -0.000007( 18) 3 -0.000020( 32) 0 5 Cl 2 -0.000005( 4) 1 0.000017( 19) 3 0.000011( 33) 0 6 Cl 2 -0.000003( 5) 1 -0.000003( 20) 3 0.000011( 34) 0 7 Cl 3 -0.000004( 6) 1 0.000007( 21) 2 0.000008( 35) 0 8 Cl 3 -0.000006( 7) 1 0.000012( 22) 2 -0.000018( 36) 0 9 Cl 3 -0.000003( 8) 1 -0.000006( 23) 2 0.000004( 37) 0 10 C 1 -0.000008( 9) 2 -0.000018( 24) 3 -0.000008( 38) 0 11 C 1 -0.000002( 10) 10 -0.000035( 25) 3 -0.000007( 39) 0 12 C 1 0.000000( 11) 10 0.000009( 26) 11 0.000000( 40) 0 13 C 1 -0.000008( 12) 10 -0.000039( 27) 11 0.000070( 41) 0 14 O 12 0.000048( 13) 1 0.000035( 28) 10 0.000000( 42) 0 15 O 11 0.000051( 14) 1 -0.000022( 29) 10 -0.000001( 43) 0 16 O 13 0.000060( 15) 1 -0.000028( 30) 10 0.000001( 44) 0 17 O 10 0.000054( 16) 1 0.000024( 31) 12 0.000000( 45) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000070428 RMS 0.000023453 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 --- 0.00000 0.00000 0.00000 0.00002 0.00002 Eigenvalues --- 0.00038 0.00069 0.00658 0.06121 0.06982 Eigenvalues --- 0.07196 0.07356 0.07377 0.07827 0.08371 Eigenvalues --- 0.08918 0.09362 0.09549 0.09647 0.10070 Eigenvalues --- 0.10291 0.10658 0.10837 0.11497 0.11708 Eigenvalues --- 0.12136 0.12601 0.14199 0.16984 0.17069 Eigenvalues --- 0.18633 0.30136 0.30707 0.32030 0.32830 Eigenvalues --- 0.41377 0.42720 0.44147 0.46069 0.71260 Eigenvalues --- 0.74669 1.00523 1.00965 1.00989 1.03678 Eigenvalue 1 is -5.80D-09 should be greater than 0.000000 Eigenvector: D11 D9 D14 D6 D1 1 0.99907 -0.03881 -0.01867 0.00022 -0.00022 A12 D5 D2 D4 D3 1 0.00021 0.00020 -0.00020 0.00020 -0.00019 Eigenvalue 2 is -3.27D-09 should be greater than 0.000000 Eigenvector: D14 D9 D11 A15 D1 1 0.99377 0.10913 0.02281 -0.00014 0.00007 D6 A10 D7 D3 D2 1 -0.00007 -0.00007 -0.00007 0.00007 0.00007 Angle between quadratic step and forces= 89.70 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.62019 0.00001 0.00000 0.00008 0.00008 4.62028 B2 4.62023 0.00000 0.00000 0.00005 0.00005 4.62027 B3 4.23377 -0.00001 0.00000 -0.00006 -0.00006 4.23372 B4 4.23566 -0.00001 0.00000 -0.00003 -0.00003 4.23563 B5 4.23573 0.00000 0.00000 -0.00007 -0.00007 4.23566 B6 4.23566 0.00000 0.00000 -0.00002 -0.00002 4.23563 B7 4.23573 -0.00001 0.00000 -0.00007 -0.00007 4.23566 B8 4.23375 0.00000 0.00000 -0.00004 -0.00004 4.23372 B9 3.89271 -0.00001 0.00000 -0.00006 -0.00006 3.89265 B10 3.89363 0.00000 0.00000 -0.00002 -0.00002 3.89361 B11 3.89273 0.00000 0.00000 0.00000 0.00000 3.89273 B12 3.89368 -0.00001 0.00000 -0.00006 -0.00006 3.89361 B13 2.21511 0.00005 0.00000 0.00005 0.00005 2.21516 B14 2.21598 0.00005 0.00000 0.00005 0.00005 2.21603 B15 2.21595 0.00006 0.00000 0.00006 0.00006 2.21601 B16 2.21721 0.00005 0.00000 0.00006 0.00006 2.21727 A1 3.09601 0.00001 0.00000 0.00005 0.00005 3.09606 A2 2.10043 -0.00001 0.00000 -0.00008 -0.00008 2.10035 A3 2.04777 0.00002 0.00000 -0.00002 -0.00002 2.04775 A4 2.04666 0.00000 0.00000 0.00010 0.00010 2.04676 A5 2.04764 0.00001 0.00000 0.00011 0.00011 2.04775 A6 2.04681 0.00001 0.00000 -0.00005 -0.00005 2.04676 A7 2.10039 -0.00001 0.00000 -0.00004 -0.00004 2.10035 A8 1.54804 -0.00002 0.00000 0.00000 0.00000 1.54804 A9 1.57958 -0.00003 0.00000 0.00000 0.00000 1.57958 A10 3.14142 0.00001 0.00000 -0.00002 -0.00002 3.14140 A11 1.57947 -0.00004 0.00000 -0.00009 -0.00009 1.57939 A12 3.14122 0.00003 0.00000 0.00031 0.00031 3.14153 A13 3.12739 -0.00002 0.00000 -0.00019 -0.00019 3.12720 A14 3.12738 -0.00003 0.00000 -0.00021 -0.00021 3.12717 A15 3.14138 0.00002 0.00000 0.00017 0.00017 3.14155 D1 -3.12275 -0.00002 0.00000 0.00349 0.00349 -3.11926 D2 1.04611 0.00001 0.00000 0.00372 0.00372 1.04982 D3 -1.00999 0.00001 0.00000 0.00367 0.00367 -1.00632 D4 -1.04455 0.00001 0.00000 -0.00525 -0.00525 -1.04980 D5 1.01164 -0.00002 0.00000 -0.00530 -0.00530 1.00633 D6 3.12462 0.00000 0.00000 -0.00534 -0.00534 3.11928 D7 -0.01364 -0.00001 0.00000 -0.00433 -0.00433 -0.01796 D8 1.57062 -0.00001 0.00000 -0.00023 -0.00023 1.57039 D9 3.03168 0.00000 0.00000 0.13458 0.13458 3.16627 D10 3.14146 0.00007 0.00000 0.00013 0.00013 3.14159 D11 1.24352 0.00000 0.00000 -0.05433 -0.05433 1.18920 D12 -3.10258 0.00000 0.00000 -0.03951 -0.03951 -3.14209 D13 3.11590 0.00000 0.00000 0.02606 0.02606 3.14196 D14 -1.37229 0.00000 0.00000 0.15856 0.15856 -1.21373 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.158564 0.001800 NO RMS Displacement 0.032860 0.001200 NO Predicted change in Energy=-9.206396D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\03-Fe b-2011\1\\# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=con ver=9\\trans optimisation\\0,1\Mo\P,1,B1\P,1,B2,2,A1\Cl,2,B3,1,A2,3,D1 ,0\Cl,2,B4,1,A3,3,D2,0\Cl,2,B5,1,A4,3,D3,0\Cl,3,B6,1,A5,2,D4,0\Cl,3,B7 ,1,A6,2,D5,0\Cl,3,B8,1,A7,2,D6,0\C,1,B9,2,A8,3,D7,0\C,1,B10,10,A9,3,D8 ,0\C,1,B11,10,A10,11,D9,0\C,1,B12,10,A11,11,D10,0\O,12,B13,1,A12,10,D1 1,0\O,11,B14,1,A13,10,D12,0\O,13,B15,1,A14,10,D13,0\O,10,B16,1,A15,12, D14,0\\B1=2.44490051\B2=2.44491827\B3=2.24041586\B4=2.24141417\B5=2.24 145098\B6=2.24141282\B7=2.24144977\B8=2.24040636\B9=2.05993595\B10=2.0 604192\B11=2.05994363\B12=2.06044443\B13=1.17218598\B14=1.17264561\B15 =1.17262779\B16=1.17329746\A1=177.38846857\A2=120.34556727\A3=117.3286 0743\A4=117.26500376\A5=117.321292\A6=117.27347443\A7=120.34361583\A8= 88.69591272\A9=90.50323046\A10=179.9900955\A11=90.49716887\A12=179.978 70816\A13=179.18622958\A14=179.1858941\A15=179.9876743\D1=-178.9202675 7\D2=59.93741165\D3=-57.8678865\D4=-59.84850653\D5=57.96254432\D6=179. 02763916\D7=-0.7814496\D8=89.98989224\D9=173.70271237\D10=179.99240122 \D11=71.24853731\D12=-177.76445853\D13=178.52816461\D14=-78.6265925\\V ersion=EM64L-G09RevB.01\State=1-A\HF=-623.576031\RMSD=2.840e-10\RMSF=3 .120e-05\ZeroPoint=0.0422988\Thermal=0.0665258\Dipole=-0.1199525,0.000 033,-0.0021009\DipoleDeriv=-2.3782508,-0.0005212,0.017178,-0.0005298,- 2.3581359,-0.0001059,0.0172964,0.0002211,-3.1318896,1.3830556,0.000564 1,0.0112909,0.000521,1.3672156,0.000004,-0.0385552,-0.0000218,3.141392 4,1.3853968,0.0004081,-0.091425,0.0004635,1.3671289,0.0000537,-0.04148 81,0.000007,3.1389578,-0.5784601,-0.0071613,0.5061935,-0.0074378,-0.18 89671,0.0098765,0.2290207,0.0041371,-0.7310134,-0.2862095,-0.1779805,- 0.2599788,-0.1656741,-0.4877417,-0.4242749,-0.0925015,-0.1775434,-0.68 55444,-0.2989398,0.1847133,-0.2746594,0.1727517,-0.4751156,0.4144745,- 0.0987363,0.1734591,-0.6846215,-0.3036681,-0.1861588,0.2779737,-0.1851 994,-0.4872245,0.415839,0.1102093,0.1690209,-0.6685316,-0.3160957,0.19 21671,0.2908436,0.1911354,-0.47566,-0.406652,0.1152543,-0.1651225,-0.6 669545,-0.5453415,-0.0062758,-0.4977142,-0.0062817,-0.1889324,-0.00912 05,-0.2205644,-0.0039858,-0.7641169,2.6479148,0.0324796,0.0509492,0.03 15508,0.3536646,0.0007005,0.0507597,0.0007029,0.4073855,0.3557262,0.01 71554,-0.0021261,0.0860465,2.5966954,0.001886,-0.0021749,0.0007161,0.4 504088,2.5563357,0.0285084,0.0470863,0.0294792,0.3509119,0.0006848,0.0 472588,0.000602,0.4961964,0.3601722,-0.0777631,-0.0020668,-0.1467509,2 .5913465,-0.0036247,-0.0020632,-0.002176,0.4514736,-1.7914578,-0.02098 74,-0.0363188,-0.0213925,-0.173536,-0.0004901,-0.0366868,-0.0004773,-0 .1995485,-0.1726435,-0.0292547,0.0003717,-0.0578268,-1.8135504,-0.0011 883,0.0003587,-0.0011855,-0.1890258,-0.1762666,0.0737171,0.0002947,0.1 022564,-1.8095225,0.0024567,0.0002653,0.0021819,-0.1893046,-1.8412677, -0.0236102,-0.0378925,-0.0231117,-0.1685768,-0.0005194,-0.0376528,-0.0 005359,-0.1752633\Polar=212.8723785,0.0311787,211.6015945,-1.9347387,- 0.0061012,297.7273341\PG=C01 [X(C4Cl6Mo1O4P2)]\NImag=0\\0.38944388,0.0 0001170,0.38797432,0.00167260,0.00000844,0.31665549,-0.04077052,-0.000 00330,-0.00042296,0.14203416,-0.00000072,-0.04062360,0.00000020,0.0000 5982,0.14005002,-0.00053466,-0.00000611,-0.04055546,-0.00158358,0.0000 0026,0.16951832,-0.04081941,-0.00000142,0.00040472,0.00230654,-0.00000 379,0.00157166,0.14194937,-0.00000422,-0.04063434,-0.00000049,-0.00000 454,0.00238419,0.00000071,0.00004937,0.14004937,0.00051427,-0.00000298 ,-0.04048565,-0.00020624,0.00000002,-0.02759669,0.00033500,0.00000731, 0.16959819,-0.00075130,-0.00008662,0.00320130,-0.06288907,-0.00096670, 0.03325432,0.00162812,0.00004349,-0.00213316,0.08209372,-0.00009759,0. 00423643,0.00006201,-0.00095950,-0.01194619,0.00062904,0.00004811,-0.0 0089869,-0.00004078,0.00131523,0.01157433,0.00847833,0.00014972,-0.005 44684,0.03354406,0.00063772,-0.03629954,-0.00181113,-0.00003044,0.0028 3263,-0.03783602,-0.00072090,0.03487991,0.00313049,-0.00245339,-0.0020 5965,-0.02602748,-0.02317315,-0.01581005,-0.00041202,0.00108801,0.0012 3798,-0.00830715,-0.00761238,-0.00132932,0.03038273,-0.00207404,0.0003 2560,-0.00341134,-0.02340428,-0.05239774,-0.02716026,0.00083952,0.0008 9591,0.00210900,-0.00508992,-0.00150172,0.00026928,0.03174335,0.067803 87,-0.00389045,-0.00739581,-0.00618845,-0.01621960,-0.02766926,-0.0328 3886,0.00048262,0.00125930,0.00289507,0.00117490,0.00189257,0.00365963 ,0.01822303,0.03072197,0.03164420,0.00296327,0.00254896,-0.00218948,-0 .02776542,0.02408836,-0.01675437,-0.00034102,-0.00112706,0.00131624,-0 .00877820,0.00735626,-0.00130692,0.00240707,-0.00107774,0.00089893,0.0 3277453,0.00217647,0.00049282,0.00334992,0.02431296,-0.05073072,0.0265 3470,-0.00088586,0.00081939,-0.00206851,0.00482957,-0.00104700,-0.0003 2136,0.00162338,-0.01256790,0.00143822,-0.03304600,0.06551644,-0.00416 122,0.00724641,-0.00620459,-0.01718387,0.02703627,-0.03276621,0.000528 55,-0.00122930,0.00289620,0.00125275,-0.00185304,0.00365592,0.00095380 ,-0.00142599,0.00354849,0.01928826,-0.03000601,0.03157971,0.00283309,- 0.00279387,0.00247966,-0.00032384,0.00114430,-0.00138787,-0.02757870,- 0.02445260,0.01608882,-0.00019022,-0.00011533,0.00022993,0.00034929,0. 00022370,0.00059481,0.00012599,-0.00007993,0.00008920,0.03215756,-0.00 223160,0.00033128,0.00331475,0.00093739,0.00089245,-0.00206665,-0.0246 5997,-0.05233216,0.02603484,-0.00022416,0.00000807,0.00021759,0.000184 46,0.00045052,0.00082176,0.00008114,-0.00027361,0.00027667,0.03317350, 0.06770983,0.00431285,0.00727222,-0.00590164,-0.00063268,-0.00120546,0 .00280917,0.01650024,0.02655351,-0.03135465,0.00024802,0.00008260,-0.0 0022640,-0.00051480,-0.00081383,-0.00134866,-0.00008246,0.00027101,-0. 00023911,-0.01824303,-0.02920870,0.02996982,0.00266417,0.00287280,0.00 259144,-0.00025387,-0.00118102,-0.00145644,-0.02923402,0.02525365,0.01 687465,-0.00020191,0.00010760,0.00023798,0.00012554,0.00009357,0.00009 923,0.00036369,-0.00022512,0.00061922,0.00249446,-0.00116595,-0.000949 87,0.03440691,0.00232337,0.00048371,-0.00325337,-0.00097611,0.00082208 ,0.00202759,0.02545692,-0.05080231,-0.02543369,0.00021766,0.00001990,- 0.00021044,-0.00006754,-0.00027337,-0.00027397,-0.00019078,0.00043966, -0.00080499,0.00166275,-0.01256570,-0.00136499,-0.03432069,0.06561434, 0.00455425,-0.00713120,-0.00589862,-0.00066834,0.00117937,0.00280546,0 .01730370,-0.02594258,-0.03122420,0.00025059,-0.00007388,-0.00022639,- 0.00007274,-0.00027218,-0.00023856,-0.00054421,0.00079416,-0.00134443, -0.00099913,0.00137275,0.00346163,-0.01911471,0.02850618,0.02983948,-0 .00023048,-0.00007393,-0.00296793,0.00145048,0.00003757,0.00207044,-0. 05980202,-0.00084253,-0.03432866,0.00042531,0.00000609,-0.00087592,-0. 00016870,-0.00021414,-0.00024589,-0.00017955,0.00020777,-0.00024802,-0 .00831526,-0.00506344,-0.00172549,-0.00873114,0.00482178,-0.00181288,0 .07856321,-0.00008347,0.00423796,-0.00005866,0.00004247,-0.00089849,0. 00003818,-0.00083782,-0.01194239,-0.00060550,0.00000494,0.00017489,-0. 00001610,-0.00011146,0.00000803,-0.00008814,0.00010415,0.00001990,0.00 007827,-0.00751053,-0.00148142,-0.00223529,0.00727522,-0.00106758,0.00 218827,0.00115960,0.01157038,-0.00824089,-0.00014242,-0.00597226,0.001 74741,0.00002679,0.00301006,-0.03461804,-0.00061247,-0.03939309,0.0009 6752,0.00002018,-0.00158222,-0.00022791,-0.00022770,-0.00024839,-0.000 23516,0.00022001,-0.00024828,0.00078130,-0.00050288,0.00364084,0.00074 466,0.00053921,0.00363371,0.03983001,0.00070076,0.03842077,-0.06490580 ,0.00011859,0.00023339,0.00685891,-0.00000359,0.01736663,0.00811708,0. 00002006,-0.01688227,0.00043872,0.00002163,-0.00270330,-0.00247882,-0. 00353939,-0.00308862,-0.00264295,0.00350383,-0.00309388,-0.00266312,-0 .00352765,0.00296218,-0.00280268,0.00348032,0.00295546,0.00032024,0.00 001689,0.00273616,1.07336484,0.00012389,-0.07422153,0.00000190,0.00005 989,0.00350254,0.00023234,0.00006566,0.00350285,-0.00023048,0.00000894 ,-0.00018886,-0.00003677,-0.00009181,-0.00020191,0.00021339,0.00001665 ,-0.00011418,-0.00028567,-0.00008042,-0.00020352,-0.00021535,0.0000054 4,-0.00011256,0.00028833,0.00000701,-0.00018886,0.00003706,0.01344418, 0.09323096,0.00023488,0.00000372,-0.07496148,0.01064797,0.00015038,-0. 00250974,-0.01016628,-0.00014790,-0.00376656,0.00013642,0.00000142,-0. 00039788,-0.00081498,0.00030192,0.00017393,-0.00079736,-0.00032693,0.0 0017513,0.00068444,-0.00046340,0.00034605,0.00066385,0.00048522,0.0003 4557,-0.00010302,-0.00000081,-0.00027947,0.02209429,0.00030125,0.09445 068,-0.07394594,-0.00073399,0.00000182,0.00375521,0.00091903,0.0004037 7,0.00374427,0.00049110,-0.00011040,-0.00001191,-0.00040977,-0.0003105 8,-0.00018514,-0.00004722,-0.00008022,-0.00064259,-0.00016530,-0.00032 120,-0.00018522,-0.00005295,0.00008769,-0.00064025,-0.00016305,0.00028 954,-0.00002682,-0.00037862,0.00032141,-0.00218402,-0.01333554,-0.0001 5355,0.09359968,-0.00108357,-0.06386623,-0.00005162,-0.00347873,0.0094 8416,-0.01725299,-0.00426220,0.00950771,0.01708347,-0.00145730,-0.0004 9237,0.00205096,0.00095073,-0.00013603,0.00238214,0.00366275,-0.006392 65,0.00381660,0.00106001,-0.00013772,-0.00233635,0.00382737,-0.0064047 9,-0.00364917,-0.00135705,-0.00049190,-0.00211179,-0.01922003,-0.00211 011,-0.00043339,0.00948045,1.07643596,0.00000069,-0.00004126,-0.073948 93,-0.00039312,-0.00938258,-0.00268216,0.00068834,0.00940578,-0.002666 66,0.00000963,0.00067412,-0.00029931,0.00009474,-0.00012338,-0.0003455 4,0.00035481,0.00004414,0.00007220,-0.00008776,0.00012107,-0.00034636, -0.00038877,-0.00004763,0.00007024,0.00000132,-0.00069081,-0.00028832, -0.00015813,-0.00030433,0.00458330,0.00002641,0.00063659,0.09255135,-0 .06388165,0.00014165,0.00018868,0.01213799,0.00015394,-0.01729030,0.01 097001,0.00013420,0.01792357,-0.00825971,-0.00014525,0.00474078,-0.000 64274,0.00073339,0.00171649,-0.00062113,-0.00074689,0.00172153,-0.0005 6390,0.00073114,-0.00172114,-0.00054168,-0.00074392,-0.00172283,-0.008 04961,-0.00013082,-0.00511956,-0.05707867,-0.00111544,-0.00190532,-0.0 0206478,0.01987390,-0.00015194,1.07835764,0.00013599,-0.07361139,0.000 00291,0.00009297,0.00412807,-0.00023635,0.00008681,0.00412804,0.000239 86,-0.00010048,-0.00067849,0.00006888,0.00014102,-0.00023730,-0.000069 65,-0.00014434,-0.00026245,0.00011887,0.00013646,-0.00023759,0.0000765 3,-0.00013986,-0.00026252,-0.00012501,-0.00009799,-0.00067830,-0.00007 184,-0.00110220,0.02475562,-0.00002470,0.01356069,-0.00209315,0.000308 25,0.01310492,0.09398091,0.00019136,0.00000446,-0.07295427,-0.00779301 ,-0.00009979,-0.00286640,0.00842140,0.00010843,-0.00169244,-0.00049813 ,-0.00001246,0.00027700,0.00002146,-0.00005077,-0.00049843,0.00001204, 0.00004730,-0.00049576,-0.00002316,0.00008363,-0.00057780,-0.00001566, -0.00008209,-0.00057578,0.00011999,0.00000451,0.00006707,-0.00191027,- 0.00002522,0.02680678,-0.00015795,0.00045825,0.00481781,0.02280756,0.0 0030070,0.09110478,-0.07398079,0.00045693,-0.00000108,0.00369593,-0.00 107772,-0.00006694,0.00364882,-0.00065192,0.00035603,-0.00006626,0.000 42087,-0.00024671,-0.00055636,0.00032398,-0.00021867,-0.00016215,0.000 04784,-0.00001776,-0.00054792,0.00032294,0.00018976,-0.00015891,0.0000 5344,0.00002585,-0.00007606,0.00039022,0.00025842,-0.00307519,0.013305 43,-0.00017435,0.02478280,0.00173899,-0.00004356,-0.00116552,-0.013536 86,-0.00013652,0.09484324,0.00080899,-0.06379652,0.00002778,0.00331802 ,0.00962311,0.01725877,0.00410093,0.00961844,-0.01708944,0.00143723,-0 .00043367,-0.00203906,-0.00347160,-0.00654338,-0.00384548,-0.00095532, -0.00017617,-0.00237298,-0.00364785,-0.00653243,0.00367881,-0.00106241 ,-0.00017270,0.00232968,0.00134853,-0.00043573,0.00210625,0.01919857,- 0.00121780,0.00043422,0.00048665,-0.05712214,0.00001799,-0.01985378,-0 .00298650,-0.00045585,-0.03615532,1.07527476,-0.00000202,0.00002649,-0 .07392658,-0.00065044,0.00932662,-0.00268174,0.00094039,-0.00937103,-0 .00263856,0.00003367,-0.00066157,-0.00031023,0.00035576,-0.00001891,0. 00007619,0.00009239,0.00012693,-0.00034610,-0.00038574,0.00003495,0.00 007013,-0.00008435,-0.00012374,-0.00034848,-0.00002199,0.00068252,-0.0 0029834,-0.00017830,0.00030393,0.00458414,-0.00004352,0.00004735,0.026 70013,-0.00013248,-0.00030771,0.00481782,0.00006583,-0.00119596,0.0924 9945,-0.04491904,-0.00093748,-0.00156810,-0.00719156,-0.00010703,0.011 76875,-0.00659646,-0.00009976,-0.01211307,0.00496327,0.00008522,-0.002 55415,0.00027364,-0.00059509,-0.00137929,0.00025815,0.00059855,-0.0013 8044,0.00021103,-0.00059731,0.00138558,0.00019558,0.00060135,0.0013856 0,0.00482873,0.00007808,0.00280629,0.01403679,0.00030547,0.00051538,0. 00073876,-0.01235116,0.00003349,-0.97509289,-0.01244220,-0.02164730,0. 00034394,0.01233067,0.00002459,1.01512014,-0.00092960,0.02396111,-0.00 002115,-0.00008623,-0.00073124,0.00015803,-0.00007917,-0.00073164,-0.0 0016134,0.00006594,0.00017102,-0.00003255,0.00003349,0.00008318,-0.000 01066,-0.00002970,0.00009762,-0.00002584,0.00003311,0.00008311,0.00001 222,-0.00003068,0.00009776,0.00002448,0.00006378,0.00017097,0.00003597 ,0.00030087,-0.00825401,0.00000673,-0.00229845,0.00128160,-0.00005278, -0.01245419,-0.03957820,-0.00028794,0.00227483,0.00167125,0.00005177,0 .01325026,0.02029580,-0.00156245,-0.00002144,0.02364264,0.00097104,0.0 0001064,0.00091611,-0.00131637,-0.00001602,0.00031403,-0.00017246,0.00 000077,-0.00069783,0.00001122,-0.00006455,0.00008028,0.00001059,0.0000 6705,0.00007836,-0.00000528,0.00003745,0.00014334,-0.00000491,-0.00003 901,0.00014215,0.00042642,0.00000390,-0.00056139,0.00051602,0.00000682 ,-0.00853674,0.00003620,-0.00028554,-0.00081729,-0.02165357,-0.0002874 4,-0.03793401,0.00002711,0.00028447,-0.00081886,0.02294430,0.00030545, 0.02125534,0.02397704,0.00049213,0.00000068,-0.00068086,-0.00004525,-0 .00000537,-0.00067455,0.00001178,-0.00005484,0.00010365,0.00004457,-0. 00000043,0.00005998,0.00001643,-0.00002808,0.00011915,-0.00010215,-0.0 0008352,0.00005370,0.00001403,0.00003150,0.00010652,-0.00011432,0.0001 0531,0.00010431,0.00003830,0.00000069,0.00151713,0.00229128,0.00005141 ,-0.03946868,-0.00867735,-0.00003374,0.00125987,-0.00235169,0.00004732 ,-0.00824730,-0.00021073,0.00000667,-0.00042597,0.00042348,-0.00001296 ,0.02037397,0.00098113,-0.04469991,0.00001812,0.00151341,-0.00642577,0 .01173109,0.00204763,-0.00643226,-0.01165516,0.00110328,0.00048122,-0. 00167541,-0.00058258,-0.00001750,-0.00163704,-0.00183146,0.00409826,-0 .00223888,-0.00065767,-0.00001623,0.00160865,-0.00192930,0.00410537,0. 00215531,0.00102309,0.00047896,0.00172209,0.01180898,0.00095157,0.0002 6764,-0.00974030,-0.97310056,-0.00061468,-0.01222243,0.00075837,-0.000 28028,-0.00065664,0.01415971,-0.00001189,0.00784867,-0.00045210,0.0001 8097,0.00861125,1.01327756,0.00000140,0.00001702,0.02394014,0.00010324 ,0.00124411,0.00064738,-0.00016274,-0.00124842,0.00063291,0.00001349,- 0.00013167,0.00010133,-0.00010549,-0.00005498,-0.00002005,-0.00017743, -0.00026234,-0.00036435,0.00010863,0.00005536,-0.00001231,0.00019835,0 .00026029,-0.00035263,-0.00001266,0.00013373,0.00010221,0.00005594,0.0 0005318,-0.00073607,-0.00003410,-0.00060399,-0.03813594,0.00004247,-0. 00005276,-0.00082519,0.00000641,-0.00000266,-0.00854241,-0.00001004,0. 00000952,0.00013638,-0.00000673,0.00059429,0.02080910,0.02396440,0.001 37408,0.00000054,-0.00064627,0.00020280,0.00031366,-0.00062344,0.00014 623,-0.00037190,0.00013474,-0.00005252,-0.00004641,0.00007163,-0.00000 756,-0.00014627,0.00004431,-0.00001605,-0.00007217,0.00005537,0.000004 37,0.00016549,0.00003600,-0.00001345,0.00007486,0.00013310,-0.00004677 ,0.00004774,0.00190200,-0.00226428,0.00006038,-0.00825429,-0.00039896, 0.00000654,0.00086540,0.00235442,0.00003823,-0.04065084,0.03402563,-0. 00007016,-0.00020128,-0.00041677,-0.00000778,0.00249790,0.00024971,-0. 00000014,0.02156510,0.00088120,-0.04469048,0.00003142,-0.00135464,-0.0 0648244,-0.01172764,-0.00188818,-0.00648118,0.01165544,-0.00109525,0.0 0043687,0.00166403,0.00170353,0.00417865,0.00224280,0.00058790,0.00000 671,0.00163072,0.00180751,0.00417383,-0.00216192,0.00066134,0.00000486 ,-0.00160353,-0.00102148,0.00043928,-0.00171424,-0.01178974,0.00056460 ,-0.00026742,0.00004724,0.01416332,-0.00000361,0.01223248,0.00114605,0 .00028025,0.03508575,-0.97201942,0.00114366,-0.00784483,-0.00067079,-0 .00018075,-0.00000427,-0.00651876,-0.00000046,-0.03557137,1.01217642,0 .00000145,0.00003361,0.02393358,0.00013820,-0.00123546,0.00065256,-0.0 0019580,0.00124646,0.00062472,0.00000969,0.00012963,0.00010248,-0.0001 8571,0.00025650,-0.00037463,-0.00010838,0.00005005,-0.00001902,0.00020 462,-0.00025806,-0.00035626,0.00011053,-0.00005127,-0.00001029,-0.0000 0800,-0.00013267,0.00010473,0.00006424,-0.00005234,-0.00073730,0.00000 630,-0.00001394,-0.00854129,0.00003433,0.00005283,-0.00082626,-0.00007 090,0.00112750,-0.03811266,-0.00000531,-0.00000925,0.00013685,-0.00000 015,0.00000605,0.00250830,0.00003012,-0.00115965,0.02080328,-0.0447714 2,-0.00093286,-0.00156562,-0.00569032,-0.00004685,-0.01185965,-0.00628 257,-0.00005526,0.01155399,-0.00033182,-0.00001323,0.00178981,0.001978 05,0.00207545,0.00210708,0.00207685,-0.00203307,0.00210878,0.00208771, 0.00207407,-0.00201385,0.00217158,-0.00202774,-0.00201033,-0.00024576, -0.00001038,-0.00180005,-0.96872446,-0.01274637,-0.02097414,0.00098892 ,0.01169215,0.00004107,0.01437136,0.00030233,0.00052261,0.00137258,-0. 01169822,0.00004971,-0.00654283,-0.00012095,-0.00020712,-0.00067587,-0 .00756677,-0.00002060,-0.00089385,0.00756280,-0.00002523,1.00911185,-0 .00093794,0.02410077,-0.00002082,-0.00006960,-0.00065043,-0.00016071,- 0.00007654,-0.00065093,0.00015793,-0.00000586,0.00008426,0.00002484,0. 00009592,0.00013110,0.00001785,-0.00004378,0.00007387,0.00003891,0.000 09686,0.00013130,-0.00001366,-0.00004195,0.00007385,-0.00004099,-0.000 00467,0.00008431,-0.00002497,-0.01273131,-0.03969480,-0.00028796,0.002 34002,0.00147490,0.00005312,0.00030710,-0.00827118,0.00000687,-0.00234 275,0.00108918,-0.00005341,-0.00012342,0.00250455,-0.00000275,-0.00043 750,-0.00064795,-0.00001021,0.00043050,-0.00042752,0.00000999,0.013544 91,0.02059472,-0.00157038,-0.00002086,0.02427293,-0.00139806,-0.000019 82,0.00043774,0.00109375,0.00001715,0.00102475,0.00008748,0.00000196,- 0.00002226,0.00022265,-0.00003480,0.00002378,0.00022249,0.00004167,0.0 0002182,-0.00012944,0.00012886,-0.00007778,-0.00012519,-0.00013331,-0. 00007888,-0.00009772,-0.00000216,-0.00010763,-0.02096954,-0.00028804,- 0.03954033,0.00003838,0.00026341,-0.00072323,0.00052172,0.00000662,-0. 00864492,0.00004710,-0.00026404,-0.00072389,-0.00020629,-0.00000266,0. 00252065,-0.00001775,-0.00017088,0.00011119,-0.00002273,0.00017093,0.0 0011123,0.02230354,0.00030597,0.02139482\\0.00003158,-0.00000277,-0.00 009650,-0.00000513,0.00000116,-0.00001338,0.00000329,0.00000446,0.0000 0406,-0.00000432,-0.00000561,0.00000445,0.00000583,0.00000430,-0.00000 104,-0.00000111,-0.00000355,0.00000193,0.00000027,0.00000474,-0.000000 18,-0.00000040,-0.00000814,-0.00000039,-0.00000191,-0.00000117,-0.0000 0291,0.00006074,0.00000275,0.00002752,-0.00002872,-0.00005373,0.000067 81,-0.00004958,0.00000167,0.00003871,-0.00003418,0.00006750,0.00005233 ,0.00004860,-0.00000015,-0.00001661,0.00001250,0.00005124,-0.00003059, 0.00001577,-0.00005941,-0.00002195,-0.00005323,-0.00000329,-0.00001323 \\\@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 31 minutes 6.5 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 3 18:02:12 2011.