Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36466/Gau-25134.inp -scrdir=/home/scan-user-1/run/36466/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 25135. 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 1-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5074924.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 extr abasis ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,10=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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 freq 2 ------------ 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 3 A8 2 D7 0 C 1 B10 10 A9 3 D8 0 C 1 B11 11 A10 2 D9 0 C 1 B12 11 A11 12 D10 0 O 10 B13 1 A12 13 D11 0 O 13 B14 1 A13 11 D12 0 O 11 B15 1 A14 13 D13 0 O 12 B16 1 A15 13 D14 0 Variables: B1 2.42223 B2 2.42222 B3 2.11865 B4 2.11754 B5 2.11867 B6 2.11866 B7 2.11754 B8 2.11866 B9 2.05702 B10 2.05702 B11 2.05743 B12 2.0559 B13 1.17445 B14 1.17529 B15 1.17446 B16 1.17378 A1 176.72731 A2 116.82001 A3 119.61276 A4 116.80762 A5 116.81296 A6 119.61275 A7 116.8146 A8 90.02007 A9 178.39367 A10 89.19795 A11 90.80417 A12 179.00279 A13 179.99357 A14 179.00341 A15 179.99376 D1 59.14588 D2 -179.86605 D3 -58.89187 D4 -59.08187 D5 179.93781 D6 58.95575 D7 90.87478 D8 -91.49808 D9 -91.63718 D10 -180. D11 -178.96981 D12 -99.65165 D13 178.97016 D14 -119.42219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4222 calculate D2E/DX2 analytically ! ! B2 2.4222 calculate D2E/DX2 analytically ! ! B3 2.1187 calculate D2E/DX2 analytically ! ! B4 2.1175 calculate D2E/DX2 analytically ! ! B5 2.1187 calculate D2E/DX2 analytically ! ! B6 2.1187 calculate D2E/DX2 analytically ! ! B7 2.1175 calculate D2E/DX2 analytically ! ! B8 2.1187 calculate D2E/DX2 analytically ! ! B9 2.057 calculate D2E/DX2 analytically ! ! B10 2.057 calculate D2E/DX2 analytically ! ! B11 2.0574 calculate D2E/DX2 analytically ! ! B12 2.0559 calculate D2E/DX2 analytically ! ! B13 1.1745 calculate D2E/DX2 analytically ! ! B14 1.1753 calculate D2E/DX2 analytically ! ! B15 1.1745 calculate D2E/DX2 analytically ! ! B16 1.1738 calculate D2E/DX2 analytically ! ! A1 176.7273 calculate D2E/DX2 analytically ! ! A2 116.82 calculate D2E/DX2 analytically ! ! A3 119.6128 calculate D2E/DX2 analytically ! ! A4 116.8076 calculate D2E/DX2 analytically ! ! A5 116.813 calculate D2E/DX2 analytically ! ! A6 119.6127 calculate D2E/DX2 analytically ! ! A7 116.8146 calculate D2E/DX2 analytically ! ! A8 90.0201 calculate D2E/DX2 analytically ! ! A9 178.3937 calculate D2E/DX2 analytically ! ! A10 89.198 calculate D2E/DX2 analytically ! ! A11 90.8042 calculate D2E/DX2 analytically ! ! A12 179.0028 calculate D2E/DX2 analytically ! ! A13 179.9936 calculate D2E/DX2 analytically ! ! A14 179.0034 calculate D2E/DX2 analytically ! ! A15 179.9938 calculate D2E/DX2 analytically ! ! D1 59.1459 calculate D2E/DX2 analytically ! ! D2 -179.8661 calculate D2E/DX2 analytically ! ! D3 -58.8919 calculate D2E/DX2 analytically ! ! D4 -59.0819 calculate D2E/DX2 analytically ! ! D5 179.9378 calculate D2E/DX2 analytically ! ! D6 58.9558 calculate D2E/DX2 analytically ! ! D7 90.8748 calculate D2E/DX2 analytically ! ! D8 -91.4981 calculate D2E/DX2 analytically ! ! D9 -91.6372 calculate D2E/DX2 analytically ! ! D10 -180.0 calculate D2E/DX2 analytically ! ! D11 -178.9698 calculate D2E/DX2 analytically ! ! D12 -99.6517 calculate D2E/DX2 analytically ! ! D13 178.9702 calculate D2E/DX2 analytically ! ! D14 -119.4222 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 2.422231 3 15 0 0.138280 0.000000 -2.418273 4 17 0 0.969677 1.623160 3.378145 5 17 0 -1.840954 -0.004304 3.468584 6 17 0 0.976975 -1.619032 3.377741 7 17 0 1.162807 1.622182 -3.316935 8 17 0 -1.639940 -0.001998 -3.568016 9 17 0 1.166357 -1.620013 -3.316784 10 6 0 -0.031395 2.056781 -0.001073 11 6 0 -0.026245 -2.056851 -0.000712 12 6 0 -2.056590 -0.002540 -0.058786 13 6 0 2.055061 0.002614 0.058742 14 8 0 -0.069754 3.230609 -0.001903 15 8 0 3.229861 0.004130 0.092453 16 8 0 -0.061653 -3.230773 -0.001336 17 8 0 -3.229891 -0.004051 -0.092212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.422231 0.000000 3 P 2.422224 4.842479 0.000000 4 Cl 3.871277 2.118653 6.076539 0.000000 5 Cl 3.926856 2.117542 6.210674 3.249071 0.000000 6 Cl 3.871031 2.118666 6.076056 3.242200 3.249050 7 Cl 3.871131 6.076316 2.118661 6.697864 7.596795 8 Cl 3.926849 6.210673 2.117541 7.596077 7.039470 9 Cl 3.871161 6.076276 2.118656 7.441702 7.595765 10 C 2.057021 3.178638 3.178364 3.550956 4.422793 11 C 2.057019 3.178361 3.178413 5.094214 4.420648 12 C 2.057432 3.222579 3.222522 4.859391 3.533955 13 C 2.055902 3.131990 3.132038 3.850021 5.177451 14 O 3.231362 4.039569 4.039673 3.884459 5.064196 15 O 3.231187 3.982448 3.982667 4.304122 6.091921 16 O 3.231362 4.039229 4.039735 6.003765 5.061260 17 O 3.231210 4.093243 4.093307 5.685733 3.822095 6 7 8 9 10 6 Cl 0.000000 7 Cl 7.440341 0.000000 8 Cl 7.596485 3.249061 0.000000 9 Cl 6.697203 3.242197 3.249060 0.000000 10 C 5.093604 3.551047 4.421433 5.093856 0.000000 11 C 3.551350 5.093767 4.421774 3.550980 4.113636 12 C 4.860585 4.860018 3.533878 4.859852 2.888867 13 C 3.848085 3.848936 5.177492 3.849271 2.928563 14 O 6.003053 3.885316 5.062845 6.003744 1.174454 15 O 4.301542 4.302874 6.092129 4.303346 3.854597 16 O 3.885179 6.003639 5.063318 3.885197 5.287641 17 O 5.687395 5.686763 3.822193 5.686493 3.806011 11 12 13 14 15 11 C 0.000000 12 C 2.888922 0.000000 13 C 2.928612 4.113334 0.000000 14 O 5.287639 3.795261 3.865031 0.000000 15 O 3.854680 5.288619 1.175285 4.615899 0.000000 16 O 1.174456 3.795335 3.865084 6.461387 4.616000 17 O 3.806009 1.173778 5.287112 4.523014 6.462397 16 17 16 O 0.000000 17 O 4.523022 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 -0.000025 0.061684 -0.000174 2 15 0 2.421218 -0.007476 -0.000038 3 15 0 -2.421261 -0.007493 0.000073 4 17 0 3.349018 -1.008542 -1.620453 5 17 0 3.519708 1.802857 -0.000774 6 17 0 3.348481 -1.006847 1.621746 7 17 0 -3.348846 -1.010432 -1.619316 8 17 0 -3.519762 1.802829 -0.002917 9 17 0 -3.348722 -1.005005 1.622877 10 6 0 -0.000249 0.087400 -2.057035 11 6 0 0.000060 0.093636 2.056597 12 6 0 -0.000067 2.119113 -0.003333 13 6 0 0.000016 -1.994216 0.002906 14 8 0 -0.000010 0.122515 -3.230964 15 8 0 0.000170 -3.169500 0.004645 16 8 0 0.000475 0.132297 3.230416 17 8 0 0.000021 3.292890 -0.005072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140595 0.1403366 0.1402134 Standard basis: LANL2DZ (5D, 7F) There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4266879191 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= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12679. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.694156086 A.U. after 17 cycles Convg = 0.4616D-09 -V/T = 2.2180 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 168 NOA= 61 NOB= 61 NVA= 107 NVB= 107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12679. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=111511596. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.21D-14 1.85D-09 XBig12= 4.24D+02 1.01D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 9.13D+01 1.70D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.13D+00 1.84D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.88D-03 1.50D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.53D-05 1.08D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.11D-08 5.39D-05. 29 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 9.38D-11 1.34D-06. 8 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.30D-13 9.07D-08. 1 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 1.73D-16 2.49D-09. Inverted reduced A of dimension 344 with in-core refinement. Isotropic polarizability for W= 0.000000 213.36 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27406 -19.27273 -19.27273 -19.27226 -10.36157 Alpha occ. eigenvalues -- -10.36096 -10.36087 -10.36087 -2.51404 -1.54153 Alpha occ. eigenvalues -- -1.54037 -1.54012 -1.19120 -1.18995 -1.18932 Alpha occ. eigenvalues -- -1.18890 -0.93064 -0.92995 -0.86540 -0.86537 Alpha occ. eigenvalues -- -0.86477 -0.86474 -0.65950 -0.64712 -0.61403 Alpha occ. eigenvalues -- -0.59834 -0.58845 -0.58808 -0.51390 -0.50440 Alpha occ. eigenvalues -- -0.50029 -0.49984 -0.49955 -0.49730 -0.49252 Alpha occ. eigenvalues -- -0.49243 -0.48810 -0.48087 -0.48000 -0.47954 Alpha occ. eigenvalues -- -0.47514 -0.47501 -0.46836 -0.44377 -0.43785 Alpha occ. eigenvalues -- -0.43775 -0.39051 -0.39019 -0.39014 -0.39010 Alpha occ. eigenvalues -- -0.37112 -0.36404 -0.36360 -0.36246 -0.36189 Alpha occ. eigenvalues -- -0.35359 -0.35352 -0.34176 -0.28528 -0.28466 Alpha occ. eigenvalues -- -0.28316 Alpha virt. eigenvalues -- -0.13155 -0.13071 -0.10933 -0.10832 -0.08857 Alpha virt. eigenvalues -- -0.08822 -0.08810 -0.07175 -0.06599 -0.05900 Alpha virt. eigenvalues -- -0.04178 -0.02591 -0.02563 -0.01513 -0.00480 Alpha virt. eigenvalues -- 0.02082 0.02291 0.02360 0.02554 0.05096 Alpha virt. eigenvalues -- 0.19933 0.21344 0.21755 0.21898 0.23084 Alpha virt. eigenvalues -- 0.26560 0.27409 0.28164 0.28307 0.28808 Alpha virt. eigenvalues -- 0.30145 0.33008 0.34178 0.34343 0.34910 Alpha virt. eigenvalues -- 0.38366 0.38532 0.39382 0.39914 0.44534 Alpha virt. eigenvalues -- 0.46181 0.49338 0.50488 0.53160 0.54529 Alpha virt. eigenvalues -- 0.54543 0.55285 0.55855 0.61118 0.62080 Alpha virt. eigenvalues -- 0.62937 0.63129 0.63190 0.64528 0.64934 Alpha virt. eigenvalues -- 0.65495 0.65503 0.65567 0.66272 0.66388 Alpha virt. eigenvalues -- 0.66522 0.67208 0.67314 0.68628 0.69592 Alpha virt. eigenvalues -- 0.70173 0.71769 0.72698 0.73035 0.73975 Alpha virt. eigenvalues -- 0.74090 0.74361 0.74622 0.74627 0.75802 Alpha virt. eigenvalues -- 0.76525 0.78420 0.80278 0.80788 0.80810 Alpha virt. eigenvalues -- 0.82023 0.82457 0.83653 0.86044 0.86984 Alpha virt. eigenvalues -- 0.87706 0.91300 0.93227 0.93464 0.93717 Alpha virt. eigenvalues -- 0.96050 1.18243 1.29970 1.29989 1.68623 Alpha virt. eigenvalues -- 1.76520 1.76857 1.78872 6.49539 7.01171 Alpha virt. eigenvalues -- 7.14057 7.43807 7.86616 8.46023 13.20715 Alpha virt. eigenvalues -- 16.83304 17.91538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.101543 0.049938 0.049923 -0.063249 -0.059733 -0.063262 2 P 0.049938 4.234655 -0.005414 0.194265 0.201051 0.194236 3 P 0.049923 -0.005414 4.234687 0.000075 0.000049 0.000075 4 Cl -0.063249 0.194265 0.000075 7.027046 -0.045773 -0.046095 5 Cl -0.059733 0.201051 0.000049 -0.045773 7.013968 -0.045773 6 Cl -0.063262 0.194236 0.000075 -0.046095 -0.045773 7.027100 7 Cl -0.063260 0.000075 0.194246 -0.000001 0.000000 0.000000 8 Cl -0.059737 0.000049 0.201051 0.000000 0.000000 0.000000 9 Cl -0.063260 0.000075 0.194253 0.000000 0.000000 -0.000001 10 C -0.003537 -0.008075 -0.008097 0.000466 0.000453 0.000304 11 C -0.003467 -0.008100 -0.008090 0.000304 0.000454 0.000469 12 C -0.037605 -0.005288 -0.005298 0.000374 0.000534 0.000373 13 C 0.018922 -0.012042 -0.012042 0.001100 0.000288 0.001101 14 O 0.010202 -0.001125 -0.001124 0.000087 0.000014 -0.000001 15 O 0.010456 -0.001150 -0.001150 0.000098 -0.000001 0.000098 16 O 0.010202 -0.001125 -0.001124 -0.000001 0.000014 0.000087 17 O 0.010148 -0.001124 -0.001123 0.000000 0.000072 0.000000 7 8 9 10 11 12 1 Mo -0.063260 -0.059737 -0.063260 -0.003537 -0.003467 -0.037605 2 P 0.000075 0.000049 0.000075 -0.008075 -0.008100 -0.005288 3 P 0.194246 0.201051 0.194253 -0.008097 -0.008090 -0.005298 4 Cl -0.000001 0.000000 0.000000 0.000466 0.000304 0.000374 5 Cl 0.000000 0.000000 0.000000 0.000453 0.000454 0.000534 6 Cl 0.000000 0.000000 -0.000001 0.000304 0.000469 0.000373 7 Cl 7.027073 -0.045773 -0.046094 0.000474 0.000304 0.000373 8 Cl -0.045773 7.013966 -0.045774 0.000454 0.000454 0.000537 9 Cl -0.046094 -0.045774 7.027062 0.000304 0.000473 0.000374 10 C 0.000474 0.000454 0.000304 5.351116 -0.013410 0.008992 11 C 0.000304 0.000454 0.000473 -0.013410 5.351028 0.008996 12 C 0.000373 0.000537 0.000374 0.008992 0.008996 5.392802 13 C 0.001101 0.000288 0.001101 0.011950 0.011953 -0.013267 14 O 0.000086 0.000014 -0.000001 0.588414 0.000036 -0.000698 15 O 0.000098 -0.000001 0.000098 -0.000334 -0.000333 0.000037 16 O -0.000001 0.000014 0.000086 0.000036 0.588408 -0.000698 17 O 0.000000 0.000072 0.000000 -0.000626 -0.000626 0.591575 13 14 15 16 17 1 Mo 0.018922 0.010202 0.010456 0.010202 0.010148 2 P -0.012042 -0.001125 -0.001150 -0.001125 -0.001124 3 P -0.012042 -0.001124 -0.001150 -0.001124 -0.001123 4 Cl 0.001100 0.000087 0.000098 -0.000001 0.000000 5 Cl 0.000288 0.000014 -0.000001 0.000014 0.000072 6 Cl 0.001101 -0.000001 0.000098 0.000087 0.000000 7 Cl 0.001101 0.000086 0.000098 -0.000001 0.000000 8 Cl 0.000288 0.000014 -0.000001 0.000014 0.000072 9 Cl 0.001101 -0.000001 0.000098 0.000086 0.000000 10 C 0.011950 0.588414 -0.000334 0.000036 -0.000626 11 C 0.011953 0.000036 -0.000333 0.588408 -0.000626 12 C -0.013267 -0.000698 0.000037 -0.000698 0.591575 13 C 5.319555 -0.000248 0.585625 -0.000248 0.000036 14 O -0.000248 7.497636 0.000030 0.000000 0.000045 15 O 0.585625 0.000030 7.503879 0.000030 0.000000 16 O -0.000248 0.000000 0.000030 7.497652 0.000045 17 O 0.000036 0.000045 0.000000 0.000045 7.490201 Mulliken atomic charges: 1 1 Mo 0.155777 2 P 0.169099 3 P 0.169102 4 Cl -0.068695 5 Cl -0.065618 6 Cl -0.068712 7 Cl -0.068702 8 Cl -0.065613 9 Cl -0.068697 10 C 0.071117 11 C 0.071150 12 C 0.057886 13 C 0.084828 14 O -0.093369 15 O -0.097481 16 O -0.093379 17 O -0.088694 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.155777 2 P 0.169099 3 P 0.169102 4 Cl -0.068695 5 Cl -0.065618 6 Cl -0.068712 7 Cl -0.068702 8 Cl -0.065613 9 Cl -0.068697 10 C 0.071117 11 C 0.071150 12 C 0.057886 13 C 0.084828 14 O -0.093369 15 O -0.097481 16 O -0.093379 17 O -0.088694 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.578800 2 P 2.153952 3 P 2.153996 4 Cl -0.557550 5 Cl -0.572461 6 Cl -0.557502 7 Cl -0.557537 8 Cl -0.572470 9 Cl -0.557528 10 C 1.172123 11 C 1.172107 12 C 1.178111 13 C 1.169461 14 O -0.761720 15 O -0.763802 16 O -0.761726 17 O -0.758651 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.578800 2 P 2.153952 3 P 2.153996 4 Cl -0.557550 5 Cl -0.572461 6 Cl -0.557502 7 Cl -0.557537 8 Cl -0.572470 9 Cl -0.557528 10 C 1.172123 11 C 1.172107 12 C 1.178111 13 C 1.169461 14 O -0.761720 15 O -0.763802 16 O -0.761726 17 O -0.758651 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4416.5107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= 0.2291 Z= -0.0007 Tot= 0.2291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.6881 YY= -171.7426 ZZ= -171.8701 XY= 0.0001 XZ= -0.0012 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7455 YY= -0.3090 ZZ= -0.4365 XY= 0.0001 XZ= -0.0012 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.9901 ZZZ= -0.0015 XYY= -0.0027 XXY= 1.5139 XXZ= -0.0039 XZZ= -0.0072 YZZ= 0.6628 YYZ= 0.0016 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6210.8738 YYYY= -2035.3965 ZZZZ= -2029.1407 XXXY= -0.0004 XXXZ= -0.0025 YYYX= 0.0038 YYYZ= 0.3178 ZZZX= -0.0149 ZZZY= -0.3203 XXYY= -1330.5019 XXZZ= -1331.8272 YYZZ= -606.7892 XXYZ= -0.0004 YYXZ= 0.0004 ZZXY= -0.0011 N-N= 1.012426687919D+03 E-N=-3.428603275846D+03 KE= 5.120473026228D+02 Exact polarizability: 244.334 -0.001 198.396 0.004 0.000 197.338 Approx polarizability: 362.505 -0.004 437.514 0.017 0.001 435.534 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16901. 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 --- -2.2587 -1.8953 -0.0003 0.0004 0.0007 3.0651 Low frequencies --- 4.7258 7.0893 40.4851 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 -- 4.6166 7.0545 40.4851 Red. masses -- 22.2716 34.5978 25.8869 Frc consts -- 0.0003 0.0010 0.0250 IR Inten -- 0.0546 0.0000 0.1131 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 -0.16 0.00 2 15 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.04 0.00 3 15 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.04 0.00 4 17 0.09 0.19 -0.06 0.04 0.35 -0.20 0.16 0.19 0.00 5 17 0.00 0.00 0.29 0.00 0.00 0.41 -0.25 0.20 0.00 6 17 -0.09 -0.19 -0.06 -0.04 -0.35 -0.20 0.16 0.19 0.00 7 17 -0.09 0.19 -0.06 0.04 -0.35 0.20 -0.16 0.19 0.00 8 17 0.00 0.00 0.29 0.00 0.00 -0.40 0.25 0.20 0.00 9 17 0.09 -0.19 -0.06 -0.04 0.35 0.20 -0.16 0.19 0.00 10 6 0.00 -0.21 -0.05 -0.05 0.00 0.00 0.00 -0.26 0.00 11 6 0.00 0.21 -0.05 0.05 0.00 0.00 0.00 -0.26 0.00 12 6 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 -0.16 0.00 13 6 0.00 0.00 0.14 0.00 0.00 0.00 0.00 -0.16 0.00 14 8 0.00 -0.33 -0.05 -0.08 0.00 0.00 0.00 -0.38 0.00 15 8 0.00 0.00 0.24 0.00 0.00 0.00 0.00 -0.16 0.00 16 8 0.00 0.33 -0.05 0.08 0.00 0.00 0.00 -0.38 0.01 17 8 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 44.1043 74.3315 80.1664 Red. masses -- 24.4002 16.4068 19.0733 Frc consts -- 0.0280 0.0534 0.0722 IR Inten -- 0.0560 0.0035 1.0255 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 -0.13 2 15 0.00 0.00 0.04 0.01 -0.03 0.00 0.00 0.00 -0.08 3 15 0.00 0.00 0.04 0.01 0.03 0.00 0.00 0.00 -0.08 4 17 0.21 -0.07 0.21 0.08 0.03 0.00 0.16 -0.01 0.02 5 17 0.00 0.00 0.12 -0.11 0.04 0.00 0.00 0.00 0.00 6 17 -0.21 0.07 0.21 0.08 0.03 0.00 -0.16 0.01 0.02 7 17 -0.21 -0.07 0.21 0.08 -0.03 0.00 -0.16 -0.01 0.02 8 17 0.00 0.00 0.12 -0.11 -0.04 0.00 0.00 0.00 0.00 9 17 0.21 0.07 0.21 0.08 -0.03 0.00 0.16 0.01 0.02 10 6 0.00 0.07 -0.14 0.14 0.00 0.00 0.00 -0.02 -0.14 11 6 0.00 -0.07 -0.14 0.14 0.00 0.00 0.00 0.02 -0.14 12 6 0.00 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 0.20 13 6 0.00 0.00 -0.34 -0.35 0.00 0.00 0.00 0.00 0.13 14 8 0.00 0.10 -0.14 0.32 0.00 0.00 0.00 -0.05 -0.14 15 8 0.00 0.00 -0.53 -0.76 0.00 0.00 0.00 0.00 0.51 16 8 0.00 -0.10 -0.14 0.32 0.00 0.00 0.00 0.05 -0.14 17 8 0.00 0.00 -0.22 -0.10 0.00 0.00 0.00 0.00 0.68 7 8 9 A A A Frequencies -- 81.5262 84.2438 84.6073 Red. masses -- 18.8989 16.2252 17.3019 Frc consts -- 0.0740 0.0678 0.0730 IR Inten -- 1.0723 0.0108 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 15 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 3 15 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 4 17 0.09 0.00 0.00 -0.06 -0.06 0.01 -0.13 0.03 -0.08 5 17 -0.18 0.02 0.00 0.06 -0.05 0.00 0.00 0.00 -0.05 6 17 0.09 0.00 0.00 -0.07 -0.06 -0.01 0.13 -0.03 -0.08 7 17 -0.09 0.00 0.00 -0.06 0.06 -0.01 -0.13 -0.03 0.08 8 17 0.18 0.02 0.00 0.06 0.05 0.00 0.00 0.00 0.05 9 17 -0.09 0.00 0.00 -0.07 0.06 0.01 0.13 0.03 0.08 10 6 0.00 0.17 0.00 0.14 0.00 0.00 0.29 0.00 0.00 11 6 0.00 0.17 0.00 0.15 0.00 0.00 -0.29 0.00 0.00 12 6 0.00 -0.14 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.14 0.00 0.13 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.61 0.02 0.35 0.00 0.00 0.61 0.00 0.00 15 8 0.00 -0.14 0.00 0.26 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.61 -0.02 0.36 0.00 0.00 -0.60 0.00 0.00 17 8 0.00 -0.14 0.00 -0.69 0.00 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 88.1660 97.5178 116.9006 Red. masses -- 15.5777 17.7613 31.0762 Frc consts -- 0.0713 0.0995 0.2502 IR Inten -- 0.0064 0.2212 0.0002 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.02 0.05 0.00 0.00 -0.01 0.00 0.00 2 15 0.00 0.00 -0.01 0.10 0.00 0.00 0.00 0.22 0.00 3 15 0.00 0.00 -0.01 0.10 0.00 0.00 0.00 -0.22 0.00 4 17 0.03 0.00 0.01 0.10 -0.01 0.00 -0.21 0.18 -0.08 5 17 0.00 0.00 0.00 0.15 -0.03 0.00 0.43 -0.01 0.00 6 17 -0.03 0.00 0.01 0.10 -0.01 0.00 -0.22 0.18 0.08 7 17 -0.03 0.00 0.01 0.10 0.01 0.00 -0.22 -0.18 0.08 8 17 0.00 0.00 0.00 0.15 0.03 0.00 0.43 0.01 0.00 9 17 0.03 0.00 0.01 0.10 0.01 0.00 -0.22 -0.18 -0.08 10 6 0.00 0.18 -0.03 -0.14 0.00 0.00 0.04 0.00 0.00 11 6 0.00 -0.18 -0.02 -0.14 0.00 0.00 0.04 0.00 0.00 12 6 0.00 0.00 -0.16 -0.20 0.00 0.00 0.02 0.00 0.00 13 6 0.00 0.00 0.19 -0.08 0.00 0.00 -0.10 0.00 0.00 14 8 0.00 0.47 -0.02 -0.44 0.00 0.00 0.10 0.00 0.00 15 8 0.00 0.00 0.52 -0.31 0.00 0.00 -0.34 0.00 0.00 16 8 0.00 -0.47 -0.02 -0.44 0.00 0.00 0.10 0.00 0.00 17 8 0.00 0.00 -0.39 -0.57 0.00 0.00 0.18 0.00 0.00 13 14 15 A A A Frequencies -- 116.9948 123.8867 146.4919 Red. masses -- 31.6704 34.4981 31.2979 Frc consts -- 0.2554 0.3120 0.3957 IR Inten -- 0.0000 0.0088 0.4587 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 2 15 0.00 0.00 -0.22 0.22 0.00 0.00 0.00 0.00 0.06 3 15 0.00 0.00 0.22 -0.22 0.00 0.00 0.00 0.00 0.06 4 17 0.39 0.06 -0.06 0.36 0.03 0.04 -0.29 -0.17 0.01 5 17 0.00 0.00 -0.23 0.42 -0.09 0.00 0.00 0.00 0.34 6 17 -0.39 -0.07 -0.06 0.36 0.03 -0.04 0.29 0.17 0.01 7 17 0.39 -0.06 0.06 -0.36 0.03 0.04 0.29 -0.17 0.01 8 17 0.00 0.00 0.23 -0.42 -0.09 0.00 0.00 0.00 0.34 9 17 -0.39 0.07 0.06 -0.36 0.03 -0.04 -0.29 0.17 0.01 10 6 0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.24 11 6 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.24 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 14 8 0.27 0.00 0.00 0.00 0.04 0.00 0.00 0.00 -0.24 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 16 8 -0.27 0.00 0.00 0.00 0.04 0.00 0.00 0.00 -0.24 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 16 17 18 A A A Frequencies -- 148.1260 192.5934 193.1415 Red. masses -- 31.2914 33.5791 37.9437 Frc consts -- 0.4045 0.7338 0.8340 IR Inten -- 0.4270 0.0000 0.5974 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 0.35 0.00 0.00 2 15 0.01 -0.07 0.00 0.00 0.00 -0.29 0.05 0.18 0.00 3 15 -0.01 -0.07 0.00 0.00 0.00 0.29 0.05 -0.18 0.00 4 17 0.18 -0.23 0.19 0.05 -0.32 -0.15 -0.21 -0.18 0.10 5 17 -0.29 0.10 0.00 0.00 0.00 0.38 -0.11 0.34 0.00 6 17 0.18 -0.23 -0.19 -0.05 0.32 -0.16 -0.21 -0.18 -0.10 7 17 -0.18 -0.23 0.19 0.05 0.32 0.15 -0.21 0.18 -0.10 8 17 0.29 0.10 0.00 0.00 0.00 -0.38 -0.11 -0.34 0.00 9 17 -0.18 -0.23 -0.19 -0.05 -0.32 0.16 -0.21 0.18 0.10 10 6 0.00 0.08 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 11 6 0.00 0.08 0.00 0.05 0.00 0.00 0.17 0.00 0.00 12 6 0.00 0.24 0.00 0.00 0.00 0.00 0.15 0.00 0.00 13 6 0.00 0.25 0.00 0.00 0.00 0.00 0.20 0.00 0.00 14 8 0.00 -0.12 -0.01 0.13 0.00 0.00 -0.13 0.00 0.00 15 8 0.00 0.25 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 16 8 0.00 -0.12 0.01 -0.13 0.00 0.00 -0.13 0.00 0.00 17 8 0.00 0.24 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 19 20 21 A A A Frequencies -- 195.6485 217.3657 218.0419 Red. masses -- 36.2710 30.5929 30.7733 Frc consts -- 0.8180 0.8516 0.8620 IR Inten -- 0.3996 0.1507 0.1758 Atom AN X Y Z X Y Z X Y Z 1 42 0.26 0.00 0.00 0.00 0.00 -0.12 0.00 -0.11 0.00 2 15 0.02 -0.23 0.00 0.00 0.00 0.28 0.02 0.28 0.00 3 15 0.02 0.23 0.00 0.00 0.00 0.28 -0.02 0.28 0.00 4 17 -0.10 0.13 -0.33 -0.14 0.26 0.17 -0.09 -0.12 0.26 5 17 -0.20 -0.19 0.00 0.00 0.00 -0.26 0.19 0.32 0.00 6 17 -0.10 0.13 0.33 0.14 -0.26 0.17 -0.09 -0.12 -0.26 7 17 -0.10 -0.13 0.33 0.14 0.26 0.17 0.09 -0.12 0.26 8 17 -0.20 0.19 0.00 0.00 0.00 -0.26 -0.19 0.32 0.00 9 17 -0.10 -0.13 -0.33 -0.14 -0.26 0.17 0.09 -0.12 -0.26 10 6 0.13 0.00 0.00 0.00 0.01 -0.22 0.00 -0.08 0.00 11 6 0.13 0.00 0.00 0.00 -0.01 -0.22 0.00 -0.08 0.00 12 6 0.17 0.00 0.00 0.00 0.00 -0.09 0.00 -0.22 0.00 13 6 0.09 0.00 0.00 0.00 0.00 -0.08 0.00 -0.21 0.00 14 8 -0.09 0.00 0.00 0.00 -0.01 -0.22 0.00 0.08 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.07 0.00 -0.21 0.00 16 8 -0.09 0.00 0.00 0.00 0.01 -0.22 0.00 0.08 0.00 17 8 -0.18 0.00 0.00 0.00 0.00 0.08 0.00 -0.22 0.00 22 23 24 A A A Frequencies -- 272.8465 275.9021 347.4469 Red. masses -- 35.3533 34.1921 12.7385 Frc consts -- 1.5507 1.5335 0.9060 IR Inten -- 49.9215 0.0400 0.0120 Atom AN X Y Z X Y Z X Y Z 1 42 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 15 -0.33 0.02 0.00 0.31 -0.02 0.00 0.00 0.00 0.00 3 15 -0.33 -0.02 0.00 -0.31 -0.02 0.00 0.00 0.00 0.00 4 17 0.00 0.16 0.29 0.00 -0.18 -0.32 0.00 0.00 0.00 5 17 -0.03 -0.34 0.00 0.03 0.37 0.00 0.00 0.00 0.00 6 17 0.00 0.16 -0.29 0.00 -0.18 0.32 0.00 0.00 0.00 7 17 0.00 -0.17 -0.29 0.00 -0.18 -0.32 0.00 0.00 0.00 8 17 -0.03 0.34 0.00 -0.03 0.37 0.00 0.00 0.00 0.00 9 17 0.00 -0.16 0.29 0.00 -0.18 0.32 0.00 0.00 0.00 10 6 0.11 0.00 0.00 0.00 0.00 0.01 0.00 0.45 0.01 11 6 0.11 0.00 0.00 0.00 0.00 -0.01 0.00 -0.45 0.01 12 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 13 6 0.11 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.45 14 8 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 -0.21 -0.01 15 8 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.21 16 8 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 0.21 -0.01 17 8 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 25 26 27 A A A Frequencies -- 398.0780 400.9184 403.9221 Red. masses -- 16.8508 20.0572 14.4857 Frc consts -- 1.5733 1.8995 1.3925 IR Inten -- 0.6572 4.3870 0.0884 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.15 0.00 0.00 0.00 0.24 0.00 0.00 0.00 2 15 0.00 0.11 0.00 0.00 0.00 0.14 -0.01 -0.15 0.00 3 15 0.00 0.11 0.00 0.00 0.00 0.15 -0.01 0.15 0.00 4 17 0.02 -0.02 -0.03 0.05 -0.04 -0.07 -0.03 0.03 0.05 5 17 -0.05 -0.07 0.00 0.00 0.00 0.00 0.06 0.11 0.00 6 17 0.02 -0.02 0.03 -0.05 0.04 -0.08 -0.03 0.03 -0.05 7 17 -0.02 -0.02 -0.03 -0.05 -0.05 -0.08 -0.03 -0.03 -0.05 8 17 0.05 -0.07 0.00 0.00 0.00 0.00 0.06 -0.11 0.00 9 17 -0.02 -0.02 0.03 0.05 0.05 -0.08 -0.03 -0.03 0.05 10 6 0.00 0.16 -0.26 0.00 0.02 -0.42 -0.01 0.00 0.00 11 6 0.00 0.16 0.25 0.00 -0.02 -0.42 -0.01 0.00 0.00 12 6 0.00 -0.53 0.00 0.00 0.00 0.22 0.65 0.00 0.00 13 6 0.00 -0.03 0.00 0.00 0.00 0.25 -0.61 0.00 0.00 14 8 0.00 -0.05 -0.28 0.00 0.00 -0.43 0.00 0.00 0.00 15 8 0.00 -0.02 0.00 0.00 0.00 -0.09 0.23 0.00 0.00 16 8 0.00 -0.05 0.28 0.00 0.00 -0.43 0.00 0.00 0.00 17 8 0.00 -0.55 0.00 0.00 0.00 -0.08 -0.24 0.00 0.00 28 29 30 A A A Frequencies -- 404.1192 406.8579 411.1959 Red. masses -- 14.7564 16.2985 14.4381 Frc consts -- 1.4199 1.5896 1.4383 IR Inten -- 0.0000 5.4826 0.0363 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 2 15 0.00 0.00 -0.17 0.01 0.07 0.00 0.07 -0.01 0.00 3 15 0.00 0.00 0.17 -0.01 0.07 0.00 -0.07 -0.01 0.00 4 17 -0.05 0.05 0.09 0.02 -0.02 -0.02 -0.02 0.01 0.02 5 17 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.02 -0.02 0.00 6 17 0.05 -0.05 0.09 0.02 -0.02 0.02 -0.02 0.01 -0.02 7 17 -0.05 -0.05 -0.09 -0.02 -0.02 -0.02 0.02 0.01 0.02 8 17 0.00 0.00 0.00 0.04 -0.05 0.00 0.02 -0.02 0.00 9 17 0.05 0.05 -0.09 -0.02 -0.02 0.02 0.02 0.01 -0.02 10 6 -0.63 0.00 0.00 0.00 0.15 0.29 0.00 -0.01 0.32 11 6 0.63 0.00 0.00 0.00 0.15 -0.29 0.00 -0.01 -0.32 12 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.34 0.00 13 6 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 0.37 0.00 14 8 0.23 0.00 0.00 0.00 -0.06 0.31 0.00 0.00 0.34 15 8 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.40 0.00 16 8 -0.23 0.00 0.00 0.00 -0.06 -0.31 0.00 -0.01 -0.34 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.37 0.00 31 32 33 A A A Frequencies -- 434.5388 453.7507 455.4519 Red. masses -- 32.3516 27.6810 27.5925 Frc consts -- 3.5992 3.3579 3.3723 IR Inten -- 800.6913 200.4307 201.3437 Atom AN X Y Z X Y Z X Y Z 1 42 -0.06 0.00 0.00 0.00 0.00 -0.10 0.00 -0.09 0.00 2 15 0.57 -0.06 0.00 0.00 0.00 0.51 -0.01 0.51 0.00 3 15 0.57 0.06 0.00 0.00 0.00 0.51 0.01 0.51 0.00 4 17 -0.14 0.11 0.17 0.09 -0.09 -0.18 0.06 -0.09 -0.10 5 17 -0.14 -0.16 0.00 0.00 0.00 -0.03 -0.12 -0.21 0.00 6 17 -0.14 0.11 -0.17 -0.09 0.09 -0.18 0.06 -0.09 0.10 7 17 -0.14 -0.11 -0.17 -0.09 -0.09 -0.18 -0.06 -0.09 -0.10 8 17 -0.14 0.16 0.00 0.00 0.00 -0.03 0.12 -0.21 0.00 9 17 -0.14 -0.10 0.17 0.09 0.09 -0.18 -0.06 -0.09 0.10 10 6 -0.02 0.00 0.00 0.00 -0.02 0.14 0.00 -0.28 0.03 11 6 -0.02 0.00 0.00 0.00 0.02 0.14 0.00 -0.28 -0.03 12 6 -0.07 0.00 0.00 0.00 0.00 -0.26 0.00 0.16 0.00 13 6 0.01 0.00 0.00 0.00 0.00 -0.29 0.00 0.11 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 0.05 15 8 -0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.13 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 -0.05 17 8 0.02 0.00 0.00 0.00 0.00 0.09 0.00 0.18 0.00 34 35 36 A A A Frequencies -- 461.1507 462.0062 484.8655 Red. masses -- 23.2314 23.9717 12.3191 Frc consts -- 2.9108 3.0147 1.7064 IR Inten -- 0.0003 10.4396 0.1539 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 15 0.00 0.00 0.45 0.06 0.46 0.00 0.00 0.00 0.00 3 15 0.00 0.00 -0.45 0.06 -0.46 0.00 0.00 0.00 0.00 4 17 0.08 -0.08 -0.15 0.04 -0.07 -0.07 0.00 0.00 0.00 5 17 0.00 0.00 -0.02 -0.12 -0.21 0.00 0.00 0.00 0.00 6 17 -0.08 0.08 -0.15 0.04 -0.07 0.07 0.00 0.00 0.00 7 17 0.08 0.08 0.15 0.04 0.07 0.07 0.00 0.00 0.00 8 17 0.00 0.00 0.02 -0.12 0.21 0.00 0.00 0.00 0.00 9 17 -0.08 -0.08 0.15 0.04 0.07 -0.07 0.00 0.00 0.00 10 6 -0.45 0.00 0.00 -0.03 0.00 0.00 0.00 0.48 0.02 11 6 0.45 0.00 0.00 -0.03 0.00 0.00 0.00 -0.48 0.02 12 6 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.00 -0.49 13 6 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.47 14 8 0.14 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 0.00 15 8 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 -0.14 16 8 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.00 17 8 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.14 37 38 39 A A A Frequencies -- 488.8602 527.5297 577.9719 Red. masses -- 30.6043 12.3775 14.7003 Frc consts -- 4.3092 2.0294 2.8933 IR Inten -- 0.2624 0.0022 110.7338 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 2 15 0.60 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.08 3 15 -0.60 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 4 17 -0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.02 5 17 -0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 17 -0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 7 17 0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.02 8 17 0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 17 0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 10 6 0.00 0.01 -0.08 0.48 0.00 0.00 0.00 0.00 0.06 11 6 0.00 0.01 0.08 0.48 0.00 0.00 0.00 0.00 0.06 12 6 0.00 0.09 0.00 -0.45 0.00 0.00 0.00 0.00 0.66 13 6 0.00 -0.07 0.00 -0.50 0.00 0.00 0.00 0.00 0.66 14 8 0.00 0.00 -0.11 -0.15 0.00 0.00 0.00 0.00 0.07 15 8 0.00 -0.10 0.00 0.16 0.00 0.00 0.00 0.00 -0.20 16 8 0.00 0.00 0.11 -0.15 0.00 0.00 0.00 0.00 0.07 17 8 0.00 0.12 0.00 0.14 0.00 0.00 0.00 0.00 -0.20 40 41 42 A A A Frequencies -- 578.3493 610.1850 1939.1304 Red. masses -- 14.7189 14.1556 13.4083 Frc consts -- 2.9007 3.1053 29.7055 IR Inten -- 112.8520 128.3952 1605.6265 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.16 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 2 15 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.66 0.02 0.48 0.00 0.00 0.00 0.00 -0.03 11 6 0.00 0.66 -0.03 0.48 0.00 0.00 0.00 0.00 0.03 12 6 0.00 0.06 0.00 0.47 0.00 0.00 0.00 0.51 0.00 13 6 0.00 0.07 0.00 0.48 0.00 0.00 0.00 0.62 0.00 14 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.02 15 8 0.00 0.07 0.00 -0.14 0.00 0.00 0.00 -0.46 0.00 16 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.02 17 8 0.00 0.07 0.00 -0.13 0.00 0.00 0.00 -0.38 0.00 43 44 45 A A A Frequencies -- 1939.8283 1966.7846 2025.4436 Red. masses -- 13.4101 13.3281 13.2928 Frc consts -- 29.7310 30.3762 32.1297 IR Inten -- 1606.0661 5.8998 5.4267 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 -0.02 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 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 0.46 0.00 0.00 0.43 0.00 13 6 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 -0.39 0.00 14 8 0.00 0.01 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.28 15 8 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.27 0.00 16 8 0.00 -0.01 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.28 17 8 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 -0.30 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 -- 5746.49520******************** 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) 0.01507 0.00674 0.00673 Rotational constants (GHZ): 0.31406 0.14034 0.14021 Zero-point vibrational energy 114142.6 (Joules/Mol) 27.28072 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.64 10.15 58.25 63.46 106.95 (Kelvin) 115.34 117.30 121.21 121.73 126.85 140.31 168.19 168.33 178.25 210.77 213.12 277.10 277.89 281.49 312.74 313.71 392.56 396.96 499.90 572.74 576.83 581.15 581.44 585.38 591.62 625.20 652.85 655.29 663.49 664.72 697.61 703.36 759.00 831.57 832.11 877.92 2789.97 2790.98 2829.76 2914.16 Zero-point correction= 0.043475 (Hartree/Particle) Thermal correction to Energy= 0.066979 Thermal correction to Enthalpy= 0.067923 Thermal correction to Gibbs Free Energy= -0.016327 Sum of electronic and zero-point Energies= -623.650681 Sum of electronic and thermal Energies= -623.627177 Sum of electronic and thermal Enthalpies= -623.626233 Sum of electronic and thermal Free Energies= -623.710483 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.030 73.924 177.320 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.207 Vibrational 40.253 67.962 97.709 Vibration 1 0.593 1.987 9.547 Vibration 2 0.593 1.987 8.704 Vibration 3 0.594 1.981 5.235 Vibration 4 0.595 1.980 5.066 Vibration 5 0.599 1.966 4.035 Vibration 6 0.600 1.963 3.887 Vibration 7 0.600 1.962 3.854 Vibration 8 0.601 1.960 3.789 Vibration 9 0.601 1.960 3.781 Vibration 10 0.601 1.957 3.700 Vibration 11 0.603 1.951 3.503 Vibration 12 0.608 1.935 3.151 Vibration 13 0.608 1.935 3.149 Vibration 14 0.610 1.929 3.039 Vibration 15 0.617 1.906 2.717 Vibration 16 0.618 1.905 2.696 Vibration 17 0.635 1.850 2.203 Vibration 18 0.635 1.849 2.197 Vibration 19 0.636 1.846 2.174 Vibration 20 0.646 1.815 1.981 Vibration 21 0.646 1.814 1.975 Vibration 22 0.676 1.723 1.578 Vibration 23 0.678 1.718 1.559 Vibration 24 0.725 1.580 1.178 Vibration 25 0.764 1.474 0.970 Vibration 26 0.767 1.468 0.959 Vibration 27 0.769 1.462 0.948 Vibration 28 0.769 1.461 0.948 Vibration 29 0.772 1.455 0.938 Vibration 30 0.775 1.446 0.922 Vibration 31 0.795 1.395 0.844 Vibration 32 0.812 1.353 0.785 Vibration 33 0.814 1.349 0.779 Vibration 34 0.819 1.336 0.763 Vibration 35 0.820 1.334 0.760 Vibration 36 0.841 1.284 0.697 Vibration 37 0.845 1.275 0.687 Vibration 38 0.882 1.189 0.593 Vibration 39 0.934 1.079 0.489 Vibration 40 0.935 1.078 0.488 Vibration 41 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.323617D+08 7.510032 17.292488 Total V=0 0.321305D+28 27.506918 63.337019 Vib (Bot) 0.705509D-08 -8.151498 -18.769517 Vib (Bot) 1 0.448857D+02 1.652108 3.804118 Vib (Bot) 2 0.293736D+02 1.467957 3.380096 Vib (Bot) 3 0.511042D+01 0.708456 1.631281 Vib (Bot) 4 0.468966D+01 0.671141 1.545360 Vib (Bot) 5 0.277296D+01 0.442943 1.019914 Vib (Bot) 6 0.256888D+01 0.409745 0.943472 Vib (Bot) 7 0.252550D+01 0.402347 0.926439 Vib (Bot) 8 0.244297D+01 0.387918 0.893213 Vib (Bot) 9 0.243233D+01 0.386022 0.888848 Vib (Bot) 10 0.233276D+01 0.367870 0.847053 Vib (Bot) 11 0.210551D+01 0.323358 0.744559 Vib (Bot) 12 0.174937D+01 0.242882 0.559255 Vib (Bot) 13 0.174792D+01 0.242523 0.558429 Vib (Bot) 14 0.164804D+01 0.216969 0.499589 Vib (Bot) 15 0.138555D+01 0.141622 0.326098 Vib (Bot) 16 0.136963D+01 0.136604 0.314541 Vib (Bot) 17 0.103820D+01 0.016281 0.037488 Vib (Bot) 18 0.103504D+01 0.014959 0.034444 Vib (Bot) 19 0.102083D+01 0.008953 0.020616 Vib (Bot) 20 0.911004D+00 -0.040480 -0.093208 Vib (Bot) 21 0.907924D+00 -0.041951 -0.096595 Vib (Bot) 22 0.707284D+00 -0.150406 -0.346323 Vib (Bot) 23 0.698346D+00 -0.155930 -0.359041 Vib (Bot) 24 0.531893D+00 -0.274176 -0.631313 Vib (Bot) 25 0.448371D+00 -0.348362 -0.802134 Vib (Bot) 26 0.444271D+00 -0.352352 -0.811320 Vib (Bot) 27 0.439994D+00 -0.356553 -0.820994 Vib (Bot) 28 0.439715D+00 -0.356829 -0.821628 Vib (Bot) 29 0.435870D+00 -0.360643 -0.830411 Vib (Bot) 30 0.429877D+00 -0.366655 -0.844255 Vib (Bot) 31 0.399550D+00 -0.398429 -0.917416 Vib (Bot) 32 0.376780D+00 -0.423912 -0.976093 Vib (Bot) 33 0.374850D+00 -0.426142 -0.981228 Vib (Bot) 34 0.368483D+00 -0.433583 -0.998361 Vib (Bot) 35 0.367540D+00 -0.434696 -1.000924 Vib (Bot) 36 0.343492D+00 -0.464084 -1.068593 Vib (Bot) 37 0.339506D+00 -0.469153 -1.080265 Vib (Bot) 38 0.303863D+00 -0.517322 -1.191179 Vib (Bot) 39 0.264185D+00 -0.578092 -1.331105 Vib (Bot) 40 0.263913D+00 -0.578539 -1.332135 Vib (Bot) 41 0.242145D+00 -0.615924 -1.418217 Vib (V=0) 0.700468D+12 11.845388 27.275015 Vib (V=0) 1 0.453884D+02 1.656945 3.815258 Vib (V=0) 2 0.298778D+02 1.475349 3.397117 Vib (V=0) 3 0.563482D+01 0.750880 1.728965 Vib (V=0) 4 0.521624D+01 0.717357 1.651777 Vib (V=0) 5 0.331767D+01 0.520834 1.199264 Vib (V=0) 6 0.311709D+01 0.493749 1.136900 Vib (V=0) 7 0.307452D+01 0.487777 1.123148 Vib (V=0) 8 0.299361D+01 0.476195 1.096480 Vib (V=0) 9 0.298319D+01 0.474680 1.092992 Vib (V=0) 10 0.288574D+01 0.460258 1.059783 Vib (V=0) 11 0.266407D+01 0.425545 0.979854 Vib (V=0) 12 0.231942D+01 0.365380 0.841318 Vib (V=0) 13 0.231803D+01 0.365119 0.840718 Vib (V=0) 14 0.222222D+01 0.346787 0.798508 Vib (V=0) 15 0.197301D+01 0.295129 0.679559 Vib (V=0) 16 0.195804D+01 0.291822 0.671946 Vib (V=0) 17 0.165233D+01 0.218096 0.502185 Vib (V=0) 18 0.164949D+01 0.217348 0.500463 Vib (V=0) 19 0.163670D+01 0.213970 0.492684 Vib (V=0) 20 0.153920D+01 0.187294 0.431260 Vib (V=0) 21 0.153650D+01 0.186532 0.429505 Vib (V=0) 22 0.136617D+01 0.135505 0.312011 Vib (V=0) 23 0.135889D+01 0.133183 0.306666 Vib (V=0) 24 0.123001D+01 0.089908 0.207020 Vib (V=0) 25 0.117159D+01 0.068777 0.158364 Vib (V=0) 26 0.116886D+01 0.067763 0.156031 Vib (V=0) 27 0.116603D+01 0.066709 0.153604 Vib (V=0) 28 0.116584D+01 0.066641 0.153446 Vib (V=0) 29 0.116331D+01 0.065696 0.151271 Vib (V=0) 30 0.115939D+01 0.064229 0.147894 Vib (V=0) 31 0.114003D+01 0.056917 0.131056 Vib (V=0) 32 0.112607D+01 0.051565 0.118733 Vib (V=0) 33 0.112491D+01 0.051118 0.117703 Vib (V=0) 34 0.112111D+01 0.049649 0.114321 Vib (V=0) 35 0.112055D+01 0.049432 0.113822 Vib (V=0) 36 0.110662D+01 0.043998 0.101309 Vib (V=0) 37 0.110437D+01 0.043115 0.099276 Vib (V=0) 38 0.108509D+01 0.035467 0.081665 Vib (V=0) 39 0.106550D+01 0.027555 0.063447 Vib (V=0) 40 0.106538D+01 0.027503 0.063328 Vib (V=0) 41 0.105555D+01 0.023478 0.054061 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.110403D+08 7.042983 16.217067 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000016952 0.000004658 -0.000054508 2 15 -0.000008094 -0.000000328 -0.000001966 3 15 -0.000005935 -0.000000108 -0.000001778 4 17 -0.000000206 0.000000884 -0.000003095 5 17 0.000003960 0.000000069 -0.000001838 6 17 -0.000000505 -0.000000686 -0.000002997 7 17 -0.000000751 0.000001485 0.000002572 8 17 0.000003880 -0.000000225 0.000001669 9 17 -0.000000514 -0.000001344 0.000002817 10 6 0.000015397 0.000019946 0.000040725 11 6 0.000015305 -0.000019462 0.000039727 12 6 -0.000016554 -0.000006932 0.000013379 13 6 0.000019250 -0.000001504 0.000013022 14 8 -0.000002300 -0.000016647 -0.000018247 15 8 -0.000016526 0.000000452 -0.000006453 16 8 -0.000002428 0.000016276 -0.000017891 17 8 0.000012975 0.000003465 -0.000005137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054508 RMS 0.000014499 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 Mo 2 P 1 -0.000010( 1) 3 P 1 -0.000005( 2) 2 0.000004( 17) 4 Cl 2 -0.000001( 3) 1 -0.000012( 18) 3 0.000002( 32) 0 5 Cl 2 -0.000004( 4) 1 0.000001( 19) 3 0.000000( 33) 0 6 Cl 2 -0.000001( 5) 1 -0.000011( 20) 3 -0.000003( 34) 0 7 Cl 3 0.000000( 6) 1 -0.000011( 21) 2 -0.000005( 35) 0 8 Cl 3 -0.000004( 7) 1 0.000003( 22) 2 -0.000001( 36) 0 9 Cl 3 0.000000( 8) 1 -0.000012( 23) 2 0.000004( 37) 0 10 C 1 0.000003( 9) 3 0.000002( 24) 2 0.000002( 38) 0 11 C 1 0.000003( 10) 10 0.000048( 25) 3 -0.000001( 39) 0 12 C 1 0.000003( 11) 11 -0.000006( 26) 2 0.000007( 40) 0 13 C 1 0.000003( 12) 11 -0.000003( 27) 12 -0.000011( 41) 0 14 O 10 -0.000017( 13) 1 -0.000007( 28) 13 -0.000001( 42) 0 15 O 13 -0.000017( 14) 1 0.000013( 29) 11 0.000000( 43) 0 16 O 11 -0.000016( 15) 1 -0.000007( 30) 13 0.000001( 44) 0 17 O 12 -0.000013( 16) 1 0.000014( 31) 13 0.000000( 45) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000047878 RMS 0.000010312 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 --- -0.02359 0.00000 0.00000 0.00003 0.00003 Eigenvalues --- 0.00021 0.00032 0.00083 0.01050 0.05144 Eigenvalues --- 0.06232 0.08268 0.08400 0.09020 0.09171 Eigenvalues --- 0.09394 0.09461 0.09988 0.10477 0.11092 Eigenvalues --- 0.11483 0.12259 0.12626 0.13518 0.14191 Eigenvalues --- 0.14502 0.14734 0.15118 0.17371 0.18455 Eigenvalues --- 0.19007 0.39286 0.41133 0.41766 0.43352 Eigenvalues --- 0.43990 0.44920 0.55917 0.58405 0.60920 Eigenvalues --- 0.84340 0.99275 0.99796 0.99894 1.02926 Eigenvalue 1 is -2.36D-02 should be greater than 0.000000 Eigenvector: D10 A13 D9 A10 A15 1 0.76118 0.39917 -0.31677 0.28550 0.19885 D7 B1 B2 A11 D8 1 -0.11940 -0.07626 0.07618 0.04633 -0.04062 Eigenvalue 2 is -5.22D-10 should be greater than 0.000000 Eigenvector: D12 D14 D5 D2 D4 1 0.97985 -0.19973 0.00008 -0.00008 0.00008 D6 D3 D1 A13 D7 1 0.00008 -0.00008 -0.00008 0.00003 -0.00003 Quadratic step=5.070D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.266D-09. Angle between NR and scaled steps= 4.04 degrees. Angle between quadratic step and forces= 89.85 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.57735 -0.00001 0.00000 -0.00003 -0.00003 4.57732 B2 4.57734 -0.00001 0.00000 -0.00009 -0.00009 4.57725 B3 4.00367 0.00000 0.00000 0.00002 0.00002 4.00369 B4 4.00157 0.00000 0.00000 -0.00004 -0.00004 4.00153 B5 4.00370 0.00000 0.00000 -0.00001 -0.00001 4.00369 B6 4.00369 0.00000 0.00000 0.00001 0.00001 4.00370 B7 4.00157 0.00000 0.00000 -0.00004 -0.00004 4.00153 B8 4.00368 0.00000 0.00000 0.00002 0.00002 4.00370 B9 3.88721 0.00000 0.00000 0.00004 0.00004 3.88724 B10 3.88720 0.00000 0.00000 0.00000 0.00000 3.88721 B11 3.88798 0.00000 0.00000 0.00002 0.00002 3.88800 B12 3.88509 0.00000 0.00000 0.00002 0.00002 3.88511 B13 2.21940 -0.00002 0.00000 -0.00002 -0.00002 2.21938 B14 2.22097 -0.00002 0.00000 -0.00002 -0.00002 2.22095 B15 2.21940 -0.00002 0.00000 -0.00002 -0.00002 2.21938 B16 2.21812 -0.00001 0.00000 -0.00001 -0.00001 2.21811 A1 3.08447 0.00000 0.00000 0.00008 0.00008 3.08456 A2 2.03889 -0.00001 0.00000 -0.00009 -0.00009 2.03881 A3 2.08764 0.00000 0.00000 0.00005 0.00005 2.08769 A4 2.03868 -0.00001 0.00000 0.00002 0.00002 2.03870 A5 2.03877 -0.00001 0.00000 0.00004 0.00004 2.03881 A6 2.08764 0.00000 0.00000 0.00003 0.00003 2.08767 A7 2.03880 -0.00001 0.00000 -0.00010 -0.00010 2.03870 A8 1.57115 0.00000 0.00000 0.00010 0.00010 1.57125 A9 3.11356 0.00005 0.00000 0.00031 0.00031 3.11386 A10 1.55680 -0.00001 0.00000 0.00000 0.00000 1.55680 A11 1.58483 0.00000 0.00000 -0.00017 -0.00017 1.58466 A12 3.12419 -0.00001 0.00000 0.00007 0.00007 3.12426 A13 3.14148 0.00001 0.00000 -0.00010 -0.00010 3.14138 A14 3.12420 -0.00001 0.00000 0.00007 0.00007 3.12427 A15 3.14148 0.00001 0.00000 0.00002 0.00002 3.14151 D1 1.03229 0.00000 0.00000 0.00053 0.00053 1.03282 D2 -3.13925 0.00000 0.00000 0.00049 0.00049 -3.13877 D3 -1.02786 0.00000 0.00000 0.00056 0.00056 -1.02730 D4 -1.03117 0.00000 0.00000 -0.00164 -0.00164 -1.03282 D5 3.14051 0.00000 0.00000 -0.00173 -0.00173 3.13878 D6 1.02897 0.00000 0.00000 -0.00166 -0.00166 1.02731 D7 1.58606 0.00000 0.00000 0.00086 0.00086 1.58693 D8 -1.59694 0.00000 0.00000 -0.00200 -0.00200 -1.59895 D9 -1.59937 0.00001 0.00000 0.00022 0.00022 -1.59915 D10 -3.14159 -0.00001 0.00000 -0.00037 -0.00037 -3.14197 D11 -3.12361 0.00000 0.00000 -0.01784 -0.01784 -3.14145 D12 -1.73925 0.00000 0.00000 -0.04214 -0.04214 -1.78139 D13 3.12362 0.00000 0.00000 0.01784 0.01784 3.14146 D14 -2.08431 0.00000 0.00000 -0.29600 -0.29600 -2.38031 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.295998 0.001800 NO RMS Displacement 0.044732 0.001200 NO Predicted change in Energy=-2.869383D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\Gen\C4Cl6Mo1O4P2\SCAN-USER-1\01-Feb-2 011\1\\# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver =9 extrabasis\\TRANS freq 2\\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,B9,3,A8,2,D7,0\C,1,B10,10,A9,3, D8,0\C,1,B11,11,A10,2,D9,0\C,1,B12,11,A11,12,D10,0\O,10,B13,1,A12,13,D 11,0\O,13,B14,1,A13,11,D12,0\O,11,B15,1,A14,13,D13,0\O,12,B16,1,A15,13 ,D14,0\\B1=2.42223082\B2=2.42222374\B3=2.11865339\B4=2.11754193\B5=2.1 1866553\B6=2.11866059\B7=2.11754107\B8=2.11865639\B9=2.05702125\B10=2. 05701897\B11=2.057432\B12=2.055902\B13=1.17445413\B14=1.17528501\B15=1 .17445588\B16=1.173778\A1=176.72730559\A2=116.8200146\A3=119.61276414\ A4=116.80761528\A5=116.81295682\A6=119.61274736\A7=116.81460358\A8=90. 02007265\A9=178.39367111\A10=89.19795208\A11=90.80416688\A12=179.00279 143\A13=179.99357098\A14=179.00340741\A15=179.99376185\D1=59.14588468\ D2=-179.86605006\D3=-58.89187326\D4=-59.08187383\D5=179.93781343\D6=58 .95575193\D7=90.8747831\D8=-91.49807623\D9=-91.63718078\D10=-180.\D11= -178.9698063\D12=-99.65165379\D13=178.97016256\D14=-119.42219477\\Vers ion=EM64L-G09RevB.01\State=1-A\HF=-623.6941561\RMSD=4.616e-10\RMSF=1.4 50e-05\ZeroPoint=0.0434746\Thermal=0.066979\Dipole=-0.0901039,0.000033 1,-0.0029755\DipoleDeriv=-2.4529165,-0.0000539,0.0111882,-0.0000013,-2 .4400924,-0.0000273,0.0111263,0.0001067,-2.8433913,1.5996839,0.0000857 ,0.008075,0.0000731,1.5830541,0.0000233,-0.0441501,0.0000012,3.2791168 ,1.6031221,0.0000067,-0.1038892,0.000018,1.5831401,0.0000277,-0.051685 2,-0.0000034,3.2757262,-0.3286989,-0.2300252,-0.2930729,-0.2163704,-0. 5716044,-0.4651409,-0.134442,-0.2454082,-0.772347,-0.6939058,-0.001136 9,0.5660096,-0.0011838,-0.1975508,0.0013778,0.3141119,0.0007065,-0.825 9258,-0.3306912,0.2310922,-0.2950495,0.2175007,-0.5696652,0.4638036,-0 .1355016,0.2446781,-0.7721484,-0.3550559,-0.2439238,0.3174103,-0.24286 09,-0.5711518,0.4516796,0.1585606,0.2316472,-0.7464044,-0.6441757,-0.0 005089,-0.5556367,-0.0005009,-0.1975541,-0.0006453,-0.3037203,-0.00035 53,-0.8756812,-0.3561235,0.2444294,0.3183684,0.2433368,-0.5701378,-0.4 510015,0.1590355,-0.2313183,-0.746324,0.356668,-0.0756032,-0.0028023,- 0.1065474,2.7054316,-0.0031331,-0.0027883,-0.0019779,0.4542683,0.35620 31,0.0697244,-0.0028153,0.1006712,2.7059452,0.0026298,-0.0028211,0.001 584,0.4541713,2.6815782,0.0028165,0.0624474,0.0029151,0.3560983,0.0000 84,0.0623943,0.0000608,0.4966551,2.7423105,0.0031372,0.066517,0.003088 8,0.3474103,0.0000803,0.0666208,0.0000826,0.4186611,-0.1851411,0.07018 06,0.0004091,0.0807415,-1.9004811,0.0024077,0.0004235,0.0017121,-0.199 5387,-1.9239778,-0.0022916,-0.0496844,-0.0022729,-0.1791385,-0.0000602 ,-0.0498219,-0.0000683,-0.1882903,-0.1847688,-0.0658711,0.0004227,-0.0 764459,-1.9008957,-0.002043,0.0004445,-0.0013903,-0.1995132,-1.8841108 ,-0.0020579,-0.0478974,-0.0021616,-0.1828076,-0.0000622,-0.0477869,-0. 0000574,-0.2090344\Polar=198.4329226,0.0031568,197.3378192,-1.3103729, -0.0045825,244.2970383\PG=C01 [X(C4Cl6Mo1O4P2)]\NImag=0\\0.40909763,0. 00000380,0.40784102,0.00261031,-0.00000227,0.31774831,-0.04890902,-0.0 0000037,-0.00046638,0.17021288,0.00000074,-0.04886978,0.00000055,0.000 00912,0.16835113,-0.00066042,-0.00000207,-0.03569204,-0.00183770,0.000 00379,0.19226203,-0.04892730,0.00000065,-0.00028705,0.00457852,-0.0000 0045,0.00232598,0.17007454,-0.00000089,-0.04886119,0.00000042,-0.00000 066,0.00469735,-0.00000014,0.00000088,0.16835179,-0.00009425,-0.000001 65,-0.03568597,-0.00019416,-0.00000010,-0.03271160,0.00056645,0.000003 78,0.19240271,0.00390127,-0.00279294,-0.00208862,-0.03353918,-0.025395 05,-0.01706504,-0.00053021,0.00114297,0.00130817,0.04058473,-0.0024351 5,0.00094365,-0.00341071,-0.02538527,-0.06058734,-0.02839184,0.0008399 6,0.00075393,0.00215545,0.03742426,0.08222546,-0.00520030,-0.00938445, -0.00769170,-0.01846869,-0.03077981,-0.04109150,0.00067652,0.00173195, 0.00365142,0.02055939,0.03361451,0.03905481,-0.00032467,-0.00001184,0. 00297971,-0.07296585,-0.00012976,0.03509077,0.00159102,0.00000566,-0.0 0212344,-0.01258075,-0.00712184,0.00223231,0.10042920,-0.00001405,0.00 523671,0.00000722,-0.00012925,-0.01770379,0.00008280,0.00000622,-0.001 05852,-0.00000511,-0.01137533,-0.00188263,0.00288549,0.00019111,0.0176 2399,0.01074489,0.00002280,-0.00659996,0.03759088,0.00008847,-0.044599 31,-0.00250686,-0.00000557,0.00346775,-0.00239561,-0.00001905,0.005152 84,-0.04183067,-0.00009959,0.04213102,0.00387820,0.00280690,-0.0021057 2,-0.03376893,0.02551696,-0.01718436,-0.00052157,-0.00114749,0.0013182 6,0.00357603,-0.00224609,0.00119905,-0.01266543,0.01132814,-0.00239245 ,0.04092616,0.00244920,0.00096635,0.00340526,0.02550694,-0.06036930,0. 02830686,-0.00084610,0.00074470,-0.00215078,0.00234515,-0.01850435,0.0 0263062,0.00707318,-0.00179938,0.00000723,-0.03761251,0.08190177,-0.00 524231,0.00936152,-0.00769582,-0.01859951,0.03068998,-0.04107568,0.000 68472,-0.00172632,0.00365182,0.00121179,-0.00263121,0.00499841,0.00224 750,-0.00287673,0.00515177,0.02070001,-0.03351338,0.03904126,0.0034413 2,-0.00332747,0.00272821,-0.00040107,0.00124091,-0.00154254,-0.0356512 1,-0.02714164,0.01740425,0.00043917,0.00033548,0.00079945,-0.00032600, -0.00013755,0.00045054,0.00016756,-0.00016383,0.00018908,0.04301525,-0 .00262947,0.00094974,0.00326344,0.00096363,0.00075223,-0.00210301,-0.0 2699488,-0.06053497,0.02687017,0.00027506,0.00060260,0.00103824,-0.000 35125,0.00000272,0.00040881,0.00013690,-0.00041473,0.00050864,0.039329 80,0.08214589,0.00584723,0.00920315,-0.00723767,-0.00091092,-0.0016620 2,0.00352473,0.01881089,0.02925399,-0.03902986,-0.00066629,-0.00102175 ,-0.00184911,0.00048057,0.00013458,-0.00050154,-0.00015259,0.00049970, -0.00050110,-0.02036569,-0.03139259,0.03670568,0.00043731,-0.00000564, -0.00257574,0.00133348,0.00000243,0.00200137,-0.06873111,-0.00005768,- 0.03647072,-0.00027353,-0.00032767,-0.00046814,0.00059702,0.00000147,- 0.00108562,-0.00027501,0.00032644,-0.00046791,-0.01255396,-0.00709862, -0.00324945,0.09547104,-0.00000539,0.00523587,-0.00000344,0.00000300,- 0.00105867,0.00000239,-0.00005757,-0.01770326,-0.00004129,-0.00012937, 0.00000288,-0.00014225,0.00000009,0.00019183,-0.00000070,0.00012856,0. 00000440,0.00014046,-0.01118048,-0.00186076,-0.00352787,0.00008719,0.0 1762342,-0.01034239,-0.00001285,-0.00736029,0.00238506,0.00000185,0.00 372547,-0.03897104,-0.00004390,-0.04883438,-0.00043793,-0.00042869,-0. 00055479,0.00124351,0.00000378,-0.00216510,-0.00043895,0.00042679,-0.0 0055401,0.00138107,-0.00039028,0.00510326,0.04488098,0.00005052,0.0470 8988,0.00342814,0.00333239,0.00273505,-0.00039611,-0.00124371,-0.00154 723,-0.03577045,0.02719833,0.01746093,0.00016725,0.00016542,0.00019054 ,-0.00032769,0.00013612,0.00045234,0.00044134,-0.00033451,0.00080052,0 .00371815,-0.00241773,-0.00127587,-0.01259397,0.01115714,0.00137976,0. 04318807,0.00263622,0.00096136,-0.00325830,-0.00096588,0.00074704,0.00 210020,0.02705178,-0.06042282,-0.02683102,-0.00013474,-0.00041454,-0.0 0050775,0.00035063,0.00000454,-0.00040793,-0.00027732,0.00060102,-0.00 103710,0.00246643,-0.01850433,-0.00249615,0.00707497,-0.00182116,0.000 39376,-0.03941843,0.08198141,0.00586842,-0.00919062,-0.00723604,-0.000 91374,0.00166021,0.00352445,0.01887283,-0.02921144,-0.03902529,-0.0001 5062,-0.00049956,-0.00050062,0.00048154,-0.00013293,-0.00050212,-0.000 67179,0.00101858,-0.00184866,-0.00128152,0.00249541,0.00485642,-0.0032 5763,0.00352123,0.00510317,-0.02043144,0.03134390,0.03669967,-0.074556 82,0.00072042,0.00001786,0.00427164,-0.00094004,0.00010719,0.00424293, -0.00038265,0.00028513,-0.00070877,0.00012532,-0.00059798,-0.00019959, 0.00037113,-0.00026744,-0.00022413,0.00005261,0.00005065,-0.00073771,0 .00012646,0.00057177,-0.00022596,0.00032672,0.00026314,-0.00021850,0.0 0005687,-0.00003569,0.09505314,0.00107156,-0.06684740,0.00001425,0.003 25314,0.01085499,0.01975988,0.00437560,0.01084099,-0.01953618,-0.00388 141,-0.00710488,-0.00495299,0.00187108,-0.00051560,-0.00291398,-0.0008 5621,-0.00054840,-0.00270242,-0.00416207,-0.00709671,0.00472011,0.0017 0604,-0.00051641,0.00301936,-0.00100810,-0.00054735,0.00264902,-0.0318 2421,1.06745405,0.00001842,0.00000506,-0.07519739,-0.00020786,0.009727 16,-0.00262572,0.00059987,-0.00976791,-0.00259776,0.00007165,0.0000269 3,-0.00028155,-0.00019731,-0.00076874,-0.00013866,0.00006169,0.0000783 5,-0.00047963,-0.00009742,-0.00001826,-0.00025277,0.00019330,0.0007892 0,-0.00010998,-0.00004642,-0.00007555,-0.00048509,-0.00000076,-0.00068 386,0.09484804,-0.07455440,-0.00074043,0.00001831,0.00427752,0.0009234 2,0.00015745,0.00425341,0.00036634,0.00023596,-0.00022610,-0.00005156, 0.00004407,-0.00019399,-0.00037042,-0.00027599,-0.00071861,-0.00010934 ,-0.00061024,-0.00022088,-0.00005607,-0.00002908,-0.00022089,-0.000325 89,0.00027065,-0.00074766,-0.00011036,0.00058365,0.02482768,-0.0008634 0,-0.00005671,0.09489861,-0.00109142,-0.06685432,-0.00002412,-0.003270 38,0.01083616,-0.01975650,-0.00439182,0.01083760,0.01953693,0.00085600 ,-0.00054410,0.00270389,-0.00187799,-0.00052370,0.00291867,0.00390536, -0.00708234,0.00494635,0.00100916,-0.00054554,-0.00264911,-0.00170401, -0.00052184,-0.00301771,0.00417679,-0.00708922,-0.00471875,0.00107293, -0.05883679,0.00003565,0.02937968,1.06760024,0.00001944,-0.00000761,-0 .07520011,-0.00018312,-0.00973354,-0.00262505,0.00057611,0.00976604,-0 .00260201,0.00006150,-0.00007832,-0.00047991,-0.00020062,0.00076987,-0 .00013580,0.00007226,-0.00002459,-0.00028041,-0.00004675,0.00007554,-0 .00048479,0.00019515,-0.00078846,-0.00010998,-0.00009819,0.00001942,-0 .00025244,-0.00005681,-0.00001905,0.02680091,-0.00000791,0.00051262,0. 09485190,-0.06586971,0.00000919,0.00024660,0.01305336,0.00001912,-0.01 995839,0.01137946,0.00000946,0.02077240,-0.00070743,0.00080516,0.00223 885,-0.00894126,-0.00001981,0.00592464,-0.00070652,-0.00080569,0.00223 936,-0.00056962,0.00080571,-0.00224443,-0.00859616,-0.00000928,-0.0063 9974,-0.00056721,-0.00080691,-0.00224431,-0.00138251,-0.02120870,-0.00 019342,-0.00146818,0.02121321,-0.00019705,1.07122747,0.00000785,-0.073 80942,-0.00000013,0.00000827,0.00446595,-0.00002637,0.00000910,0.00446 593,0.00002638,0.00012057,-0.00027287,-0.00000306,-0.00001053,-0.00055 378,0.00000960,-0.00012050,-0.00027531,0.00000929,0.00011958,-0.000272 75,0.00001007,-0.00001013,-0.00055362,-0.00000812,-0.00012039,-0.00027 525,-0.00001585,-0.01365625,-0.00288511,-0.00039042,0.01365989,-0.0027 9861,0.00039099,0.00125893,0.09398179,0.00024619,0.00000120,-0.0742772 4,-0.00848157,-0.00001054,-0.00285617,0.00929610,0.00001152,-0.0011824 8,0.00017966,0.00003840,-0.00047642,-0.00036210,-0.00000064,-0.0002937 8,0.00017770,-0.00003809,-0.00047645,-0.00018367,0.00000765,-0.0006150 5,-0.00011323,-0.00000017,-0.00063981,-0.00018396,-0.00000818,-0.00061 502,-0.00019073,-0.00060354,0.00529146,-0.00019338,0.00060519,0.005291 20,0.02786846,0.00003379,0.09369983,-0.06878967,0.00000774,0.00020355, 0.00858366,-0.00000453,0.01961387,0.01026965,0.00000772,-0.01889130,-0 .00297808,-0.00401828,-0.00411175,-0.00005903,0.00000273,-0.00291137,- 0.00300406,0.00401823,-0.00411481,-0.00324913,-0.00399589,0.00391711,- 0.00021702,-0.00000012,0.00293393,-0.00325667,0.00398814,0.00391575,-0 .00283481,0.02070331,-0.00021652,-0.00274731,-0.02070682,-0.00021222,- 0.05877266,-0.00010349,-0.00245064,1.06430190,0.00000816,-0.07510796,- 0.00000068,0.00000785,0.00425847,0.00002410,0.00000692,0.00425840,-0.0 0002487,-0.00009881,-0.00047997,-0.00000138,0.00000047,-0.00028723,-0. 00000391,0.00009107,-0.00047161,-0.00000550,-0.00009807,-0.00048122,-0 .00000200,0.,-0.00028730,0.00000369,0.00009135,-0.00047038,0.00001281, 0.01332783,-0.00127359,0.00038063,-0.01333222,-0.00136193,-0.00038024, -0.00010558,0.02476779,-0.00000280,0.00125170,0.09375671,0.00020233,0. 00000048,-0.07599402,0.01062140,0.00001353,-0.00235691,-0.00989771,-0. 00001285,-0.00404525,-0.00067257,0.00034230,0.00018716,0.00016806,0.00 000027,-0.00061179,-0.00066933,-0.00034314,0.00018605,0.00047434,-0.00 057118,0.00044926,-0.00014567,-0.00000021,-0.00045329,0.00047358,0.000 57266,0.00044952,-0.00021875,0.00059425,0.00480417,-0.00021601,-0.0005 9338,0.00480424,-0.00245324,-0.00000274,0.02691362,0.02778488,0.000033 84,0.09682163,0.02436306,0.00079741,-0.00000495,-0.00080468,0.00018192 ,0.00027812,-0.00078560,0.00009600,-0.00035956,0.00011436,0.00004257,- 0.00008582,0.00017310,-0.00004830,-0.00006353,0.00006895,-0.00002917,- 0.00007702,0.00010373,0.00006408,0.00010837,0.00017138,-0.00003935,0.0 0006811,0.00006026,-0.00002698,0.00007918,-0.04074017,0.03012572,-0.00 003754,-0.00838401,-0.00016995,0.00001011,0.00085290,0.00238533,0.0000 5044,0.00186738,-0.00230746,0.00007501,0.02145044,0.00032018,-0.045310 34,0.00000706,-0.00141814,-0.00736543,-0.01350361,-0.00218609,-0.00736 173,0.01339664,0.00207705,0.00477024,0.00308469,-0.00137811,0.00049581 ,0.00226460,0.00055836,0.00021950,0.00196328,0.00225193,0.00476523,-0. 00295903,-0.00124899,0.00049756,-0.00234134,0.00066881,0.00021867,-0.0 0192834,0.03128340,-0.96111041,0.00068468,0.00050058,0.01542943,0.0000 1569,0.01328975,0.00105710,0.00037919,-0.01298201,0.00073194,-0.000371 81,-0.03131371,1.00137959,-0.00000558,0.00002705,0.02454401,-0.0000333 3,-0.00150269,0.00063852,-0.00004871,0.00150779,0.00062422,-0.00007588 ,0.00038018,-0.00029386,0.00003690,0.00015923,0.00009139,-0.00007364,0 .00003536,0.00002166,0.00009915,-0.00037491,-0.00028303,-0.00003271,-0 .00016160,0.00009218,0.00007591,-0.00003695,0.00002948,-0.00003711,0.0 0064255,-0.03919683,0.00001032,-0.00000373,-0.00873736,0.00005307,0.00 006860,-0.00090354,0.00007244,-0.00006543,-0.00075741,-0.00000131,-0.0 0068220,0.02126341,-0.04540721,-0.00008813,-0.00201171,-0.00675161,-0. 00000271,-0.01359316,-0.00759225,-0.00000838,0.01313770,0.00235731,0.0 0247018,0.00284189,-0.00007368,-0.00000172,0.00208973,0.00237398,-0.00 246707,0.00284292,0.00253182,0.00246865,-0.00270180,0.00004885,0.00000 002,-0.00208954,0.00253634,-0.00246248,-0.00270131,0.00137263,-0.01285 107,0.00005949,0.00133389,0.01285130,0.00005735,0.01566033,0.00002948, 0.00070143,-0.95623646,-0.00118443,-0.02628722,-0.00089460,0.00846242, -0.00002729,0.99698718,-0.00008884,0.02463086,-0.00000214,-0.00000771, -0.00083425,-0.00001711,-0.00000861,-0.00083404,0.00001715,0.00008300, 0.00016956,0.00004452,-0.00000028,0.00011175,0.00000276,-0.00007760,0. 00016319,-0.00003753,0.00008558,0.00016961,-0.00003990,-0.00000007,0.0 0011175,-0.00000270,-0.00007942,0.00016303,0.00003282,-0.00239682,0.00 116837,-0.00006860,0.00239731,0.00120820,0.00006836,0.00003016,-0.0083 9435,0.00000078,-0.00118237,-0.03994145,-0.00003445,0.00044623,-0.0005 0150,0.00001264,0.00125954,0.02057110,-0.00200914,-0.00000223,0.024784 29,-0.00158488,-0.00000166,0.00036228,0.00112850,0.00000162,0.00120701 ,0.00025046,0.00002027,0.00007367,0.00005570,0.00000013,0.00004494,0.0 0025101,-0.00001980,0.00007339,-0.00010959,0.00012130,-0.00009591,-0.0 0005544,-0.00000006,-0.00007828,-0.00010933,-0.00012162,-0.00009589,0. 00006089,-0.00036898,-0.00074307,0.00005978,0.00036868,-0.00074305,0.0 0070192,0.00000068,-0.00883479,-0.02628950,-0.00003442,-0.04090472,-0. 00002897,0.00024275,0.00011404,0.02799273,0.00003633,0.02211495,0.0243 6625,-0.00062266,-0.00000499,-0.00080789,-0.00016543,0.00024412,-0.000 79089,-0.00007952,-0.00032586,0.00007037,0.00002852,-0.00007212,0.0001 6968,0.00004779,-0.00005783,0.00011958,-0.00005428,-0.00007767,0.00006 186,0.00002664,0.00007433,0.00016812,0.00003848,0.00006220,0.00010951, -0.00007561,0.00010089,-0.00838300,0.00011021,0.00001016,-0.04059221,- 0.02781044,-0.00003080,0.00089194,-0.00238595,0.00005155,0.00182837,0. 00231049,0.00007374,0.00256136,-0.00019051,-0.00000114,-0.00087207,-0. 00044726,-0.00002829,0.02129984,-0.00014562,-0.04531340,0.00000596,0.0 0143495,-0.00735893,0.01350281,0.00220261,-0.00735855,-0.01339759,-0.0 0055785,0.00021675,-0.00196426,0.00138180,0.00050261,-0.00226778,-0.00 209350,0.00475749,-0.00308281,-0.00066935,0.00021750,0.00192845,0.0012 4748,0.00050067,0.00234098,-0.00226281,0.00476089,0.00295929,-0.000560 34,0.01542885,-0.00001967,-0.02896841,-0.96124876,-0.00052088,-0.01329 021,0.00101819,-0.00037947,0.01298397,0.00077181,0.00037167,0.00021543 ,-0.00734617,0.00000618,-0.00846311,-0.00052486,-0.00024268,0.02884878 ,1.00152230,-0.00000584,-0.00001486,0.02454464,-0.00003737,0.00150317, 0.00063683,-0.00004533,-0.00150686,0.00062653,-0.00007323,-0.00003588, 0.00002161,0.00003724,-0.00015948,0.00009129,-0.00007460,-0.00038021,- 0.00029186,0.00007594,0.00003705,0.00002923,-0.00003328,0.00016141,0.0 0009184,0.00009854,0.00037451,-0.00028382,0.00001048,-0.00000090,-0.00 873746,-0.00003012,-0.00048162,-0.03919896,0.00005543,-0.00006876,-0.0 0090327,0.00006991,0.00006540,-0.00075725,-0.00000118,-0.00000451,0.00 259937,-0.00002580,-0.00001260,0.00011407,-0.00000820,0.00051192,0.021 26356,-0.04557438,-0.00008901,-0.00199442,-0.00796672,-0.00001293,0.01 356997,-0.00708895,-0.00000845,-0.01402996,0.00033355,-0.00065101,-0.0 0177725,0.00569793,0.00001173,-0.00346565,0.00033246,0.00065076,-0.001 77708,0.00023070,-0.00065301,0.00178587,0.00546043,0.00000624,0.003811 17,0.00022920,0.00065367,0.00178580,0.00044396,0.01343852,0.00003939,0 .00048313,-0.01344160,0.00004156,-0.96548419,-0.00119176,-0.02641226,0 .01529393,0.00003075,0.00068716,-0.00017785,-0.00869493,-0.00001108,-0 .00737446,-0.00001283,-0.00028583,-0.00020082,0.00869619,-0.00001259,1 .00536209,-0.00008686,0.02420827,-0.00000235,-0.00000924,-0.00081583,0 .00001784,-0.00000818,-0.00081563,-0.00001791,0.00004144,0.00010559,0. 00000203,0.00000760,0.00015466,-0.00000442,-0.00004103,0.00010701,-0.0 0000652,0.00004159,0.00010549,0.00000038,0.00000679,0.00015464,0.00000 486,-0.00004125,0.00010708,0.00000421,0.00229663,0.00153541,0.00006536 ,-0.00229911,0.00149552,-0.00006584,-0.00119450,-0.03966567,-0.0000342 6,0.00002996,-0.00838249,0.00000077,-0.00041977,-0.00056949,-0.0000120 7,-0.00001250,0.00256302,-0.00000030,0.00042073,-0.00054638,0.00001220 ,0.00126769,0.02025880,-0.00199700,-0.00000265,0.02424702,0.00132192,0 .00000166,0.00095968,-0.00178126,-0.00000212,0.00008315,-0.00001684,-0 .00006104,0.00007954,-0.00033965,-0.00000013,-0.00058294,-0.00001653,0 .00006124,0.00007927,0.00002514,0.00002398,0.00018226,0.00068472,0.000 00085,-0.00034587,0.00002528,-0.00002388,0.00018229,0.00003818,0.00038 250,-0.00089866,0.00003925,-0.00038306,-0.00089839,-0.02641014,-0.0000 3394,-0.03912210,0.00068669,0.00000076,-0.00873501,-0.00000946,-0.0002 4776,0.00015375,-0.00028541,-0.00000032,0.00260708,-0.00001010,0.00024 790,0.00015365,0.02804522,0.00003603,0.02185530\\0.00001695,-0.0000046 6,0.00005451,0.00000809,0.00000033,0.00000197,0.00000594,0.00000011,0. 00000178,0.00000021,-0.00000088,0.00000310,-0.00000396,-0.00000007,0.0 0000184,0.00000051,0.00000069,0.00000300,0.00000075,-0.00000149,-0.000 00257,-0.00000388,0.00000022,-0.00000167,0.00000051,0.00000134,-0.0000 0282,-0.00001540,-0.00001995,-0.00004073,-0.00001530,0.00001946,-0.000 03973,0.00001655,0.00000693,-0.00001338,-0.00001925,0.00000150,-0.0000 1302,0.00000230,0.00001665,0.00001825,0.00001653,-0.00000045,0.0000064 5,0.00000243,-0.00001628,0.00001789,-0.00001297,-0.00000347,0.00000514 \\\@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 35 minutes 31.3 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 1 15:44:23 2011.