Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/33735/Gau-24171.inp -scrdir=/home/scan-user-1/run/33735/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 24172. 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 7-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4865234.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; --------- cisMo opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 O 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 C 1 B5 4 A4 5 D3 0 O 6 B6 1 A5 4 D4 0 C 1 B7 4 A6 5 D5 0 O 8 B8 1 A7 4 D6 0 P 1 B9 4 A8 5 D7 0 P 1 B10 4 A9 5 D8 0 Cl 10 B11 1 A10 4 D9 0 Cl 10 B12 1 A11 4 D10 0 Cl 10 B13 1 A12 4 D11 0 Cl 11 B14 1 A13 4 D12 0 Cl 11 B15 1 A14 4 D13 0 Cl 11 B16 1 A15 4 D14 0 Variables: B1 2.05471 B2 1.17479 B3 2.02072 B4 1.17636 B5 2.02072 B6 1.17636 B7 2.05471 B8 1.17479 B9 2.47614 B10 2.47614 B11 2.11447 B12 2.11861 B13 2.11803 B14 2.11447 B15 2.11803 B16 2.11861 A1 178.37496 A2 89.92745 A3 177.89042 A4 87.03935 A5 177.89201 A6 89.122 A7 178.3766 A8 175.81408 A9 89.37309 A10 119.47469 A11 117.61249 A12 115.87916 A13 119.47452 A14 115.8786 A15 117.61323 D1 47.33491 D2 -105.35835 D3 -16.2335 D4 -16.24515 D5 73.73929 D6 -39.79449 D7 14.82659 D8 165.92472 D9 -127.03483 D10 110.56186 D11 -7.02735 D12 -96.01441 D13 23.99264 D14 141.58184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0547 calculate D2E/DX2 analytically ! ! B2 1.1748 calculate D2E/DX2 analytically ! ! B3 2.0207 calculate D2E/DX2 analytically ! ! B4 1.1764 calculate D2E/DX2 analytically ! ! B5 2.0207 calculate D2E/DX2 analytically ! ! B6 1.1764 calculate D2E/DX2 analytically ! ! B7 2.0547 calculate D2E/DX2 analytically ! ! B8 1.1748 calculate D2E/DX2 analytically ! ! B9 2.4761 calculate D2E/DX2 analytically ! ! B10 2.4761 calculate D2E/DX2 analytically ! ! B11 2.1145 calculate D2E/DX2 analytically ! ! B12 2.1186 calculate D2E/DX2 analytically ! ! B13 2.118 calculate D2E/DX2 analytically ! ! B14 2.1145 calculate D2E/DX2 analytically ! ! B15 2.118 calculate D2E/DX2 analytically ! ! B16 2.1186 calculate D2E/DX2 analytically ! ! A1 178.375 calculate D2E/DX2 analytically ! ! A2 89.9275 calculate D2E/DX2 analytically ! ! A3 177.8904 calculate D2E/DX2 analytically ! ! A4 87.0393 calculate D2E/DX2 analytically ! ! A5 177.892 calculate D2E/DX2 analytically ! ! A6 89.122 calculate D2E/DX2 analytically ! ! A7 178.3766 calculate D2E/DX2 analytically ! ! A8 175.8141 calculate D2E/DX2 analytically ! ! A9 89.3731 calculate D2E/DX2 analytically ! ! A10 119.4747 calculate D2E/DX2 analytically ! ! A11 117.6125 calculate D2E/DX2 analytically ! ! A12 115.8792 calculate D2E/DX2 analytically ! ! A13 119.4745 calculate D2E/DX2 analytically ! ! A14 115.8786 calculate D2E/DX2 analytically ! ! A15 117.6132 calculate D2E/DX2 analytically ! ! D1 47.3349 calculate D2E/DX2 analytically ! ! D2 -105.3583 calculate D2E/DX2 analytically ! ! D3 -16.2335 calculate D2E/DX2 analytically ! ! D4 -16.2451 calculate D2E/DX2 analytically ! ! D5 73.7393 calculate D2E/DX2 analytically ! ! D6 -39.7945 calculate D2E/DX2 analytically ! ! D7 14.8266 calculate D2E/DX2 analytically ! ! D8 165.9247 calculate D2E/DX2 analytically ! ! D9 -127.0348 calculate D2E/DX2 analytically ! ! D10 110.5619 calculate D2E/DX2 analytically ! ! D11 -7.0273 calculate D2E/DX2 analytically ! ! D12 -96.0144 calculate D2E/DX2 analytically ! ! D13 23.9926 calculate D2E/DX2 analytically ! ! D14 141.5818 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.054714 3 8 0 0.033315 0.000000 3.229034 4 6 0 1.369464 -1.485889 0.002559 5 8 0 2.196870 -2.322024 -0.007422 6 6 0 1.554442 1.290761 0.030955 7 8 0 2.485138 2.009593 0.061086 8 6 0 0.046892 -0.003137 -2.054175 9 8 0 0.106677 -0.009301 -3.227429 10 15 0 -1.558671 1.921713 -0.094002 11 15 0 -1.801895 -1.697458 0.055476 12 17 0 -2.429554 2.643312 1.692573 13 17 0 -3.276213 1.733919 -1.320086 14 17 0 -0.761252 3.721424 -0.875794 15 17 0 -2.719826 -2.299773 -1.751624 16 17 0 -1.268707 -3.585919 0.852638 17 17 0 -3.506858 -1.281251 1.242222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.054714 0.000000 3 O 3.229205 1.174792 0.000000 4 C 2.020719 2.880041 3.795168 0.000000 5 O 3.196575 3.804003 4.532925 1.176360 0.000000 6 C 2.020720 2.859712 3.769297 2.782950 3.669660 7 O 3.196577 3.766819 4.481717 3.669680 4.341739 8 C 2.054713 4.109158 5.283227 2.859704 3.766808 9 O 3.229205 5.283228 6.456886 3.769319 4.481746 10 P 2.476141 3.277105 4.155715 4.493890 5.667530 11 P 2.476139 3.182002 4.039904 3.178848 4.047735 12 Cl 3.969211 3.608459 3.926007 5.859948 6.996310 13 Cl 3.934803 5.012915 5.886760 5.805073 6.937464 14 Cl 3.898143 4.797538 5.597316 5.694520 6.784381 15 Cl 3.969206 5.212928 6.138053 4.523478 5.216957 16 Cl 3.898130 3.989162 4.494589 3.477457 3.787791 17 Cl 3.934816 3.820969 4.256977 5.035590 5.931049 6 7 8 9 10 6 C 0.000000 7 O 1.176360 0.000000 8 C 2.880043 3.804005 0.000000 9 O 3.795161 4.532917 1.174792 0.000000 10 P 3.178865 4.047736 3.182006 4.039871 0.000000 11 P 4.493890 5.667531 3.277097 4.155717 3.630413 12 Cl 4.523560 5.217044 5.212927 6.138016 2.114473 13 Cl 5.035566 5.931003 3.820900 4.256843 2.118608 14 Cl 3.477463 3.787764 3.989240 4.494640 2.118026 15 Cl 5.859939 6.996299 3.608435 3.925988 4.681552 16 Cl 5.694500 6.784368 4.797571 5.597394 5.595910 17 Cl 5.805099 6.937489 5.012879 5.886703 3.979938 11 12 13 14 15 11 P 0.000000 12 Cl 4.681487 0.000000 13 Cl 3.979966 3.258825 0.000000 14 Cl 5.595934 3.246855 3.236141 0.000000 15 Cl 2.114472 6.031653 4.094686 6.392019 0.000000 16 Cl 2.118028 6.391899 6.086993 7.526104 3.246860 17 Cl 2.118607 4.094581 3.963568 6.086962 3.258822 16 17 16 Cl 0.000000 17 Cl 3.236138 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 1.008254 0.000002 2 6 0 -0.117580 1.031761 -2.051210 3 8 0 -0.182543 1.078435 -3.223276 4 6 0 -1.388318 2.473546 0.093812 5 8 0 -2.165082 3.354616 0.158432 6 6 0 1.388301 2.473563 -0.093793 7 8 0 2.165081 3.354620 -0.158405 8 6 0 0.117570 1.031747 2.051214 9 8 0 0.182582 1.078383 3.223278 10 15 0 1.814973 -0.675875 -0.029173 11 15 0 -1.814971 -0.675877 0.029168 12 17 0 2.373065 -1.572372 -1.861063 13 17 0 1.582780 -2.391018 1.192658 14 17 0 3.705934 -0.009042 0.653202 15 17 0 -2.373146 -1.572285 1.861076 16 17 0 -3.705897 -0.009058 -0.653322 17 17 0 -1.582745 -2.391079 -1.192572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2434300 0.1846328 0.1578635 Standard basis: LANL2DZ (5D, 7F) There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1013.0888631133 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= 3331 LenP2D= 12629. 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 5 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.692912028 A.U. after 17 cycles Convg = 0.5669D-09 -V/T = 2.2181 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 168 NOA= 61 NOB= 61 NVA= 107 NVB= 107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3331 LenP2D= 12629. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=111511596. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.21D-14 1.85D-09 XBig12= 4.31D+02 8.67D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 1.01D+02 2.96D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.38D+00 1.67D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.96D-03 1.60D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.95D-05 1.19D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.31D-08 3.12D-05. 26 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 1.03D-10 1.76D-06. 4 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.65D-13 6.78D-08. 3 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 3.10D-16 2.61D-09. Inverted reduced A of dimension 339 with in-core refinement. Isotropic polarizability for W= 0.000000 208.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -19.27286 -19.27286 -19.26849 -19.26849 -10.36087 Alpha occ. eigenvalues -- -10.36086 -10.35990 -10.35990 -2.51397 -1.54106 Alpha occ. eigenvalues -- -1.54100 -1.54023 -1.18994 -1.18923 -1.18531 Alpha occ. eigenvalues -- -1.18474 -0.93214 -0.93010 -0.86654 -0.86606 Alpha occ. eigenvalues -- -0.86584 -0.86469 -0.65839 -0.64881 -0.61116 Alpha occ. eigenvalues -- -0.59395 -0.59010 -0.58815 -0.51144 -0.50242 Alpha occ. eigenvalues -- -0.50178 -0.50094 -0.49497 -0.49361 -0.48999 Alpha occ. eigenvalues -- -0.48883 -0.48406 -0.48196 -0.48075 -0.47982 Alpha occ. eigenvalues -- -0.47696 -0.47666 -0.47476 -0.44362 -0.44238 Alpha occ. eigenvalues -- -0.43730 -0.39366 -0.39311 -0.38910 -0.38814 Alpha occ. eigenvalues -- -0.36810 -0.36548 -0.36222 -0.35828 -0.35497 Alpha occ. eigenvalues -- -0.35344 -0.35286 -0.35053 -0.28506 -0.28336 Alpha occ. eigenvalues -- -0.28334 Alpha virt. eigenvalues -- -0.13377 -0.13115 -0.10857 -0.09778 -0.09224 Alpha virt. eigenvalues -- -0.08998 -0.08389 -0.08233 -0.05249 -0.04942 Alpha virt. eigenvalues -- -0.04730 -0.03288 -0.02189 -0.02107 0.00068 Alpha virt. eigenvalues -- 0.01154 0.02032 0.02257 0.03128 0.06102 Alpha virt. eigenvalues -- 0.16794 0.20445 0.21062 0.22067 0.24762 Alpha virt. eigenvalues -- 0.25123 0.26949 0.27276 0.27651 0.29379 Alpha virt. eigenvalues -- 0.32207 0.32346 0.34697 0.35214 0.36658 Alpha virt. eigenvalues -- 0.39244 0.39589 0.42134 0.43651 0.45242 Alpha virt. eigenvalues -- 0.45512 0.47614 0.48022 0.50328 0.51429 Alpha virt. eigenvalues -- 0.55162 0.57058 0.57559 0.60012 0.60189 Alpha virt. eigenvalues -- 0.60611 0.62687 0.63542 0.63671 0.63841 Alpha virt. eigenvalues -- 0.64196 0.64243 0.65644 0.65687 0.65805 Alpha virt. eigenvalues -- 0.67077 0.67656 0.67900 0.69126 0.69697 Alpha virt. eigenvalues -- 0.69901 0.72082 0.72684 0.72825 0.73450 Alpha virt. eigenvalues -- 0.73564 0.74062 0.74520 0.74810 0.76283 Alpha virt. eigenvalues -- 0.76588 0.79375 0.80722 0.81306 0.81346 Alpha virt. eigenvalues -- 0.83354 0.83928 0.83971 0.86323 0.86402 Alpha virt. eigenvalues -- 0.87868 0.88096 0.92494 0.92962 0.94052 Alpha virt. eigenvalues -- 0.98702 1.22789 1.26479 1.30697 1.64322 Alpha virt. eigenvalues -- 1.76334 1.79074 1.79468 6.70894 7.06271 Alpha virt. eigenvalues -- 7.14944 7.25772 7.85980 8.41328 13.24373 Alpha virt. eigenvalues -- 16.36988 17.99385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.052094 -0.018576 0.009133 -0.015637 0.008098 -0.015641 2 C -0.018576 5.390313 0.587399 -0.008798 -0.000008 -0.009335 3 O 0.009133 0.587399 7.499460 -0.000022 0.000034 -0.000293 4 C -0.015637 -0.008798 -0.000022 5.457574 0.580886 -0.018636 5 O 0.008098 -0.000008 0.000034 0.580886 7.506085 -0.000437 6 C -0.015641 -0.009335 -0.000293 -0.018636 -0.000437 5.457578 7 O 0.008098 -0.000444 0.000049 -0.000437 0.000066 0.580887 8 C -0.018578 -0.011123 0.000025 -0.009335 -0.000444 -0.008798 9 O 0.009133 0.000025 0.000000 -0.000293 0.000049 -0.000022 10 P 0.040009 0.010143 -0.001119 -0.008605 0.000028 -0.002549 11 P 0.040010 0.005563 -0.001178 -0.002551 -0.001192 -0.008605 12 Cl -0.051115 -0.002828 0.000228 0.000157 0.000000 0.000085 13 Cl -0.054019 -0.000013 0.000000 0.000177 0.000000 0.000223 14 Cl -0.050723 -0.000225 0.000002 0.000235 0.000000 -0.002642 15 Cl -0.051115 0.000096 0.000000 0.000085 0.000007 0.000157 16 Cl -0.050724 -0.001447 0.000093 -0.002642 0.000084 0.000235 17 Cl -0.054019 -0.001878 0.000134 0.000223 -0.000001 0.000177 7 8 9 10 11 12 1 Mo 0.008098 -0.018578 0.009133 0.040009 0.040010 -0.051115 2 C -0.000444 -0.011123 0.000025 0.010143 0.005563 -0.002828 3 O 0.000049 0.000025 0.000000 -0.001119 -0.001178 0.000228 4 C -0.000437 -0.009335 -0.000293 -0.008605 -0.002551 0.000157 5 O 0.000066 -0.000444 0.000049 0.000028 -0.001192 0.000000 6 C 0.580887 -0.008798 -0.000022 -0.002549 -0.008605 0.000085 7 O 7.506085 -0.000008 0.000034 -0.001192 0.000028 0.000007 8 C -0.000008 5.390315 0.587399 0.005563 0.010143 0.000096 9 O 0.000034 0.587399 7.499458 -0.001178 -0.001119 0.000000 10 P -0.001192 0.005563 -0.001178 4.186719 0.001830 0.196127 11 P 0.000028 0.010143 -0.001119 0.001830 4.186719 -0.000583 12 Cl 0.000007 0.000096 0.000000 0.196127 -0.000583 7.011259 13 Cl -0.000001 -0.001878 0.000134 0.188757 -0.002960 -0.043936 14 Cl 0.000084 -0.001447 0.000093 0.192292 0.000103 -0.045642 15 Cl 0.000000 -0.002828 0.000228 -0.000583 0.196128 0.000000 16 Cl 0.000000 -0.000225 0.000002 0.000103 0.192291 -0.000001 17 Cl 0.000000 -0.000013 0.000000 -0.002960 0.188757 0.000123 13 14 15 16 17 1 Mo -0.054019 -0.050723 -0.051115 -0.050724 -0.054019 2 C -0.000013 -0.000225 0.000096 -0.001447 -0.001878 3 O 0.000000 0.000002 0.000000 0.000093 0.000134 4 C 0.000177 0.000235 0.000085 -0.002642 0.000223 5 O 0.000000 0.000000 0.000007 0.000084 -0.000001 6 C 0.000223 -0.002642 0.000157 0.000235 0.000177 7 O -0.000001 0.000084 0.000000 0.000000 0.000000 8 C -0.001878 -0.001447 -0.002828 -0.000225 -0.000013 9 O 0.000134 0.000093 0.000228 0.000002 0.000000 10 P 0.188757 0.192292 -0.000583 0.000103 -0.002960 11 P -0.002960 0.000103 0.196128 0.192291 0.188757 12 Cl -0.043936 -0.045642 0.000000 -0.000001 0.000123 13 Cl 7.032711 -0.046212 0.000123 0.000000 -0.000183 14 Cl -0.046212 7.022137 -0.000001 0.000000 0.000000 15 Cl 0.000123 -0.000001 7.011258 -0.045642 -0.043937 16 Cl 0.000000 0.000000 -0.045642 7.022139 -0.046212 17 Cl -0.000183 0.000000 -0.043937 -0.046212 7.032711 Mulliken atomic charges: 1 1 Mo 0.213571 2 C 0.061136 3 O -0.093946 4 C 0.027619 5 O -0.093257 6 C 0.027617 7 O -0.093257 8 C 0.061136 9 O -0.093945 10 P 0.196616 11 P 0.196617 12 Cl -0.063977 13 Cl -0.072923 14 Cl -0.068053 15 Cl -0.063976 16 Cl -0.068054 17 Cl -0.072923 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.213571 2 C 0.061136 3 O -0.093946 4 C 0.027619 5 O -0.093257 6 C 0.027617 7 O -0.093257 8 C 0.061136 9 O -0.093945 10 P 0.196616 11 P 0.196617 12 Cl -0.063977 13 Cl -0.072923 14 Cl -0.068053 15 Cl -0.063976 16 Cl -0.068054 17 Cl -0.072923 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.499183 2 C 1.176091 3 O -0.767058 4 C 1.236861 5 O -0.845064 6 C 1.236857 7 O -0.845063 8 C 1.176089 9 O -0.767055 10 P 2.019029 11 P 2.019030 12 Cl -0.525433 13 Cl -0.518466 14 Cl -0.526366 15 Cl -0.525433 16 Cl -0.526365 17 Cl -0.518468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.499183 2 C 1.176091 3 O -0.767058 4 C 1.236861 5 O -0.845064 6 C 1.236857 7 O -0.845063 8 C 1.176089 9 O -0.767055 10 P 2.019029 11 P 2.019030 12 Cl -0.525433 13 Cl -0.518466 14 Cl -0.526366 15 Cl -0.525433 16 Cl -0.526365 17 Cl -0.518468 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4481.6254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0712 Z= 0.0000 Tot= 0.0712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.3643 YY= -171.3135 ZZ= -171.7404 XY= -0.0001 XZ= -0.5137 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1084 YY= 0.1593 ZZ= -0.2677 XY= -0.0001 XZ= -0.5137 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -9.5291 ZZZ= 0.0001 XYY= -0.0001 XXY= -7.7635 XXZ= 0.0000 XZZ= -0.0005 YZZ= 0.1215 YYZ= 0.0002 XYZ= 0.8446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4332.4487 YYYY= -2946.8706 ZZZZ= -2032.8648 XXXY= -0.0003 XXXZ= 3.2246 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= -12.3842 ZZZY= 0.0019 XXYY= -1264.7362 XXZZ= -1016.4419 YYZZ= -775.1739 XXYZ= -0.0005 YYXZ= 3.5555 ZZXY= -0.0003 N-N= 1.013088863113D+03 E-N=-3.429980552250D+03 KE= 5.120405925805D+02 Exact polarizability: 218.232 0.000 208.555 1.267 0.000 198.017 Approx polarizability: 386.222 0.000 396.184 5.452 -0.001 441.812 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16968. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -1.2855 -0.0006 -0.0005 -0.0004 0.8024 1.9500 Low frequencies --- 11.7499 20.2845 45.8834 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.7312 20.2845 45.8833 Red. masses -- 29.9796 31.8737 18.5776 Frc consts -- 0.0024 0.0077 0.0230 IR Inten -- 0.0163 0.0042 0.0008 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 -0.01 -0.12 -0.06 0.11 0.04 -0.01 -0.20 -0.03 0.01 3 8 -0.01 -0.18 -0.06 0.18 0.05 -0.01 -0.33 -0.06 0.02 4 6 0.02 0.03 -0.15 -0.01 0.03 -0.08 0.01 -0.01 0.24 5 8 0.04 0.05 -0.21 -0.01 0.03 -0.14 0.03 -0.01 0.45 6 6 0.02 -0.03 -0.15 0.01 0.03 0.08 -0.01 -0.01 -0.24 7 8 0.04 -0.05 -0.21 0.01 0.03 0.14 -0.03 -0.01 -0.45 8 6 -0.01 0.12 -0.06 -0.11 0.04 0.01 0.20 -0.03 -0.01 9 8 -0.01 0.18 -0.06 -0.18 0.05 0.01 0.33 -0.06 -0.02 10 15 -0.01 -0.01 0.04 -0.03 0.00 0.06 0.01 0.01 0.04 11 15 -0.01 0.01 0.04 0.03 0.00 -0.06 -0.01 0.01 -0.04 12 17 0.27 0.20 0.03 -0.26 -0.31 0.14 0.11 -0.11 0.13 13 17 -0.15 -0.15 -0.18 0.03 0.19 0.35 -0.03 0.09 0.15 14 17 -0.13 -0.05 0.40 0.08 0.02 -0.25 -0.04 0.08 0.09 15 17 0.27 -0.20 0.03 0.26 -0.31 -0.14 -0.11 -0.11 -0.13 16 17 -0.13 0.05 0.40 -0.08 0.02 0.25 0.04 0.08 -0.09 17 17 -0.15 0.15 -0.18 -0.03 0.19 -0.35 0.03 0.09 -0.15 4 5 6 A A A Frequencies -- 50.4075 62.5301 70.5912 Red. masses -- 27.9916 20.6124 17.4465 Frc consts -- 0.0419 0.0475 0.0512 IR Inten -- 0.0309 0.4959 0.1631 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.11 0.00 -0.01 0.00 0.11 0.02 0.00 0.07 2 6 0.06 -0.20 -0.01 -0.12 -0.17 0.12 0.17 -0.14 0.06 3 8 0.10 -0.32 -0.01 -0.28 -0.31 0.13 0.36 -0.28 0.05 4 6 0.05 -0.06 -0.05 0.10 0.11 -0.04 -0.13 -0.14 -0.01 5 8 0.11 0.00 -0.10 0.19 0.20 -0.18 -0.28 -0.26 -0.07 6 6 -0.05 -0.06 0.05 0.10 -0.11 -0.04 -0.13 0.14 -0.01 7 8 -0.11 0.00 0.10 0.19 -0.20 -0.18 -0.28 0.26 -0.07 8 6 -0.06 -0.20 0.01 -0.12 0.17 0.12 0.17 0.14 0.06 9 8 -0.10 -0.32 0.01 -0.28 0.31 0.13 0.36 0.28 0.05 10 15 0.13 0.02 0.00 -0.01 0.00 0.05 0.01 0.00 0.03 11 15 -0.13 0.02 0.00 -0.01 0.00 0.05 0.01 0.00 0.03 12 17 0.21 0.05 0.01 -0.15 0.16 -0.07 -0.12 0.06 -0.04 13 17 0.38 0.02 0.05 0.18 -0.10 -0.05 -0.03 -0.06 -0.06 14 17 0.07 0.29 -0.08 0.04 0.00 -0.09 0.06 -0.12 -0.03 15 17 -0.21 0.05 -0.01 -0.15 -0.16 -0.07 -0.12 -0.06 -0.04 16 17 -0.07 0.29 0.08 0.04 0.00 -0.09 0.06 0.12 -0.03 17 17 -0.38 0.02 -0.05 0.18 0.10 -0.05 -0.03 0.06 -0.06 7 8 9 A A A Frequencies -- 79.5197 85.2454 86.4530 Red. masses -- 17.3923 19.3131 15.9347 Frc consts -- 0.0648 0.0827 0.0702 IR Inten -- 0.2795 0.7031 0.0378 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.06 0.00 -0.07 0.00 0.03 0.00 0.02 0.00 2 6 0.05 0.19 0.00 0.15 0.05 0.02 0.19 -0.05 -0.01 3 8 0.12 0.55 0.01 0.49 0.14 0.00 0.45 -0.16 -0.03 4 6 -0.05 -0.12 0.06 0.04 0.12 -0.04 0.01 0.02 0.17 5 8 -0.14 -0.20 0.15 0.16 0.24 -0.14 0.02 0.01 0.43 6 6 0.05 -0.12 -0.06 0.04 -0.12 -0.04 -0.01 0.02 -0.17 7 8 0.14 -0.20 -0.15 0.16 -0.24 -0.14 -0.02 0.01 -0.43 8 6 -0.05 0.19 0.00 0.16 -0.05 0.02 -0.19 -0.05 0.01 9 8 -0.12 0.55 -0.01 0.49 -0.14 0.00 -0.45 -0.16 0.03 10 15 0.04 -0.05 0.02 -0.11 0.00 0.02 -0.02 0.02 0.01 11 15 -0.04 -0.05 -0.02 -0.11 0.00 0.02 0.02 0.02 -0.01 12 17 0.07 -0.02 0.01 -0.08 0.07 0.00 -0.07 0.06 -0.03 13 17 0.16 -0.07 0.01 0.07 -0.02 0.02 -0.02 0.00 -0.03 14 17 0.02 0.04 -0.01 -0.16 0.18 0.00 0.01 -0.02 -0.02 15 17 -0.07 -0.02 -0.01 -0.08 -0.07 0.00 0.07 0.06 0.03 16 17 -0.02 0.04 0.01 -0.16 -0.18 0.00 -0.01 -0.02 0.02 17 17 -0.16 -0.07 -0.01 0.07 0.02 0.02 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 93.0824 98.3388 111.3042 Red. masses -- 16.6864 16.6105 32.0771 Frc consts -- 0.0852 0.0946 0.2341 IR Inten -- 0.5043 0.3744 0.0654 Atom AN X Y Z X Y Z X Y Z 1 42 -0.03 0.00 -0.05 0.00 -0.04 0.00 0.04 0.00 0.01 2 6 0.02 -0.15 -0.07 0.01 0.05 0.00 0.03 -0.01 0.01 3 8 0.09 -0.40 -0.08 0.04 0.19 0.00 0.06 -0.02 0.01 4 6 0.03 0.05 0.15 0.18 0.13 0.01 0.03 0.03 0.00 5 8 0.11 0.09 0.47 0.48 0.39 0.03 0.18 0.16 -0.02 6 6 0.03 -0.05 0.15 -0.18 0.13 -0.01 0.03 -0.03 0.00 7 8 0.11 -0.09 0.47 -0.48 0.39 -0.03 0.18 -0.16 -0.02 8 6 0.02 0.15 -0.07 -0.01 0.05 0.00 0.03 0.01 0.01 9 8 0.09 0.40 -0.08 -0.04 0.19 0.00 0.06 0.02 0.01 10 15 -0.03 0.00 -0.06 0.01 -0.07 -0.01 0.04 0.24 -0.01 11 15 -0.03 0.00 -0.06 -0.01 -0.07 0.01 0.04 -0.24 -0.01 12 17 0.05 -0.03 -0.02 0.03 -0.09 0.01 -0.06 0.29 -0.05 13 17 -0.02 0.02 -0.03 0.03 -0.09 -0.03 -0.33 0.37 0.08 14 17 -0.07 0.08 -0.03 -0.02 -0.03 0.00 0.17 -0.06 -0.03 15 17 0.05 0.03 -0.02 -0.03 -0.09 -0.01 -0.06 -0.29 -0.05 16 17 -0.07 -0.08 -0.03 0.02 -0.03 0.00 0.17 0.06 -0.03 17 17 -0.02 -0.02 -0.03 -0.03 -0.09 0.03 -0.33 -0.37 0.08 13 14 15 A A A Frequencies -- 116.2079 121.5177 139.6976 Red. masses -- 33.2240 33.5344 29.2895 Frc consts -- 0.2643 0.2918 0.3368 IR Inten -- 0.0183 0.0485 0.5091 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 0.21 2 6 -0.04 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.26 3 8 -0.16 -0.04 0.01 0.12 0.00 -0.01 0.01 -0.09 0.25 4 6 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.09 5 8 0.03 0.02 0.04 -0.07 -0.06 -0.06 0.00 0.04 -0.23 6 6 -0.01 0.01 0.02 0.02 -0.01 0.00 0.00 -0.02 0.09 7 8 -0.03 0.02 -0.04 0.07 -0.06 0.06 0.00 -0.04 -0.23 8 6 0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.26 9 8 0.16 -0.04 -0.01 -0.12 0.00 0.01 0.01 0.09 0.25 10 15 -0.12 -0.03 0.20 -0.19 -0.05 -0.13 0.00 0.00 -0.10 11 15 0.12 -0.03 -0.20 0.19 -0.05 0.13 0.00 0.00 -0.10 12 17 -0.44 0.18 0.03 -0.01 -0.22 -0.01 0.27 -0.18 0.05 13 17 0.26 -0.18 0.09 -0.13 -0.07 -0.15 -0.23 0.01 -0.16 14 17 -0.16 0.07 0.21 -0.41 0.39 -0.05 -0.02 0.16 -0.23 15 17 0.44 0.18 -0.03 0.01 -0.22 0.01 0.27 0.18 0.05 16 17 0.16 0.07 -0.21 0.41 0.39 0.05 -0.02 -0.16 -0.23 17 17 -0.26 -0.18 -0.09 0.13 -0.07 0.15 -0.23 -0.01 -0.16 16 17 18 A A A Frequencies -- 160.3524 166.4882 196.8735 Red. masses -- 33.7775 34.2562 31.7689 Frc consts -- 0.5117 0.5594 0.7255 IR Inten -- 0.1253 0.2298 0.0977 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.32 0.00 0.32 0.00 0.00 0.16 0.00 0.01 2 6 0.00 0.14 0.00 0.14 0.00 0.02 0.09 0.00 0.02 3 8 -0.01 -0.16 -0.01 -0.16 -0.01 0.03 -0.08 -0.02 0.03 4 6 -0.08 0.24 0.01 0.23 -0.09 0.00 0.19 -0.01 0.00 5 8 -0.25 0.10 0.03 0.06 -0.25 -0.01 -0.05 -0.22 -0.01 6 6 0.08 0.24 -0.01 0.23 0.09 0.00 0.19 0.01 0.00 7 8 0.25 0.10 -0.03 0.06 0.25 -0.01 -0.05 0.22 -0.01 8 6 0.00 0.14 0.00 0.14 0.00 0.02 0.09 0.00 0.02 9 8 0.01 -0.16 0.01 -0.16 0.01 0.03 -0.08 0.02 0.03 10 15 0.07 0.01 0.01 0.02 0.07 -0.01 -0.16 -0.22 -0.02 11 15 -0.07 0.01 -0.01 0.02 -0.07 -0.01 -0.16 0.22 -0.02 12 17 0.02 -0.30 0.14 -0.30 -0.08 -0.02 0.17 0.24 -0.16 13 17 0.23 -0.19 -0.21 -0.12 0.02 -0.14 -0.06 -0.04 0.33 14 17 0.08 -0.06 0.08 -0.13 0.32 0.15 -0.24 -0.02 -0.18 15 17 -0.02 -0.30 -0.14 -0.30 0.08 -0.02 0.17 -0.24 -0.16 16 17 -0.08 -0.06 -0.08 -0.13 -0.32 0.15 -0.24 0.02 -0.18 17 17 -0.23 -0.19 0.21 -0.12 -0.02 -0.14 -0.06 0.04 0.33 19 20 21 A A A Frequencies -- 197.7512 203.6958 206.5751 Red. masses -- 33.6593 31.2513 33.0769 Frc consts -- 0.7755 0.7640 0.8316 IR Inten -- 0.0006 0.3174 0.0259 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.15 0.00 2 6 -0.04 0.00 0.01 0.00 -0.05 -0.15 0.00 -0.09 0.00 3 8 0.10 0.01 0.00 -0.01 0.11 -0.15 0.00 0.08 0.01 4 6 0.00 0.00 0.05 0.02 0.00 -0.12 0.02 -0.17 -0.01 5 8 0.00 0.00 -0.04 0.01 -0.03 0.12 0.12 -0.08 0.00 6 6 0.00 0.00 -0.05 0.02 0.00 -0.12 -0.02 -0.17 0.01 7 8 0.00 0.00 0.04 0.01 0.03 0.12 -0.12 -0.08 0.00 8 6 0.04 0.00 -0.01 0.00 0.05 -0.15 0.00 -0.09 0.00 9 8 -0.10 0.01 0.00 -0.01 -0.11 -0.15 0.00 0.08 -0.01 10 15 0.02 0.00 -0.28 -0.01 0.00 0.27 0.21 0.19 0.01 11 15 -0.02 0.00 0.28 -0.01 0.00 0.27 -0.21 0.19 -0.01 12 17 -0.02 -0.15 -0.32 -0.01 0.16 0.29 -0.24 -0.17 0.07 13 17 0.21 0.29 0.08 -0.17 -0.28 -0.05 -0.10 0.13 -0.29 14 17 -0.16 -0.16 0.30 0.16 0.14 -0.25 0.25 0.17 0.22 15 17 0.02 -0.15 0.32 -0.01 -0.16 0.29 0.24 -0.17 -0.07 16 17 0.16 -0.16 -0.30 0.16 -0.14 -0.25 -0.25 0.17 -0.22 17 17 -0.21 0.29 -0.08 -0.17 0.28 -0.05 0.10 0.13 0.29 22 23 24 A A A Frequencies -- 269.0308 269.8702 382.0340 Red. masses -- 34.2302 34.4347 13.5779 Frc consts -- 1.4597 1.4776 1.1676 IR Inten -- 30.4108 14.2016 11.8280 Atom AN X Y Z X Y Z X Y Z 1 42 -0.13 0.00 0.00 0.00 -0.12 0.00 -0.01 0.00 -0.07 2 6 -0.07 0.00 0.00 0.00 -0.07 -0.01 0.01 -0.49 0.21 3 8 0.04 0.00 -0.01 0.00 0.04 0.00 0.01 0.19 0.24 4 6 -0.08 -0.01 0.00 -0.02 -0.06 0.00 -0.02 0.00 -0.31 5 8 0.00 0.07 0.00 0.05 -0.01 0.00 0.01 0.00 0.14 6 6 -0.08 0.01 0.00 0.02 -0.06 0.00 -0.02 0.00 -0.31 7 8 0.00 -0.07 0.00 -0.05 -0.01 0.00 0.01 0.00 0.14 8 6 -0.07 0.00 0.00 0.00 -0.07 0.01 0.01 0.49 0.21 9 8 0.04 0.00 -0.01 0.00 0.04 0.00 0.01 -0.19 0.24 10 15 0.26 -0.22 0.01 -0.24 0.21 -0.01 0.00 0.00 0.02 11 15 0.26 0.22 0.01 0.24 0.21 0.01 0.00 0.00 0.02 12 17 -0.05 -0.05 -0.34 0.04 0.04 0.35 0.01 -0.02 -0.04 13 17 -0.19 -0.17 0.20 0.19 0.22 -0.24 0.00 0.03 -0.02 14 17 0.22 0.25 0.13 -0.18 -0.25 -0.11 -0.02 -0.01 0.00 15 17 -0.05 0.05 -0.34 -0.04 0.04 -0.35 0.01 0.02 -0.04 16 17 0.22 -0.25 0.13 0.18 -0.25 0.11 -0.02 0.01 0.00 17 17 -0.19 0.17 0.20 -0.19 0.22 0.24 0.00 -0.03 -0.02 25 26 27 A A A Frequencies -- 384.5897 408.3325 408.7040 Red. masses -- 13.2325 14.2573 18.1898 Frc consts -- 1.1532 1.4006 1.7902 IR Inten -- 0.0046 0.1406 8.5635 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.18 2 6 0.57 0.00 -0.06 0.07 -0.06 0.46 0.03 -0.36 -0.32 3 8 -0.23 0.00 -0.02 0.01 0.01 0.50 -0.03 0.14 -0.30 4 6 -0.01 0.00 -0.29 -0.10 0.08 -0.02 -0.03 0.21 0.08 5 8 0.01 -0.01 0.14 -0.08 0.10 0.02 -0.17 0.11 -0.01 6 6 0.01 0.00 0.29 0.10 0.08 0.02 -0.03 -0.21 0.08 7 8 -0.01 -0.01 -0.14 0.08 0.10 -0.02 -0.17 -0.11 -0.01 8 6 -0.57 0.00 0.06 -0.07 -0.06 -0.46 0.03 0.36 -0.32 9 8 0.23 0.00 0.02 -0.01 0.01 -0.50 -0.03 -0.14 -0.30 10 15 0.00 0.00 0.06 0.00 -0.03 -0.02 -0.01 0.03 0.15 11 15 0.00 0.00 -0.06 0.00 -0.03 0.02 -0.01 -0.03 0.15 12 17 0.03 -0.04 -0.07 0.00 0.00 0.01 0.04 -0.06 -0.11 13 17 0.00 0.04 -0.03 0.00 0.01 0.00 0.00 0.04 -0.03 14 17 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.03 -0.01 -0.01 15 17 -0.03 -0.04 0.07 0.00 0.01 -0.01 0.04 0.06 -0.11 16 17 0.03 -0.01 0.01 -0.01 0.01 0.00 -0.03 0.01 -0.01 17 17 0.00 0.04 0.03 0.00 0.01 0.00 0.00 -0.04 -0.03 28 29 30 A A A Frequencies -- 412.6503 422.3715 424.5338 Red. masses -- 16.4673 25.4033 18.5234 Frc consts -- 1.6521 2.6701 1.9670 IR Inten -- 59.4157 2.5233 52.0827 Atom AN X Y Z X Y Z X Y Z 1 42 0.11 0.00 -0.08 0.04 0.00 0.00 0.00 0.15 0.00 2 6 0.10 0.14 0.12 0.05 -0.02 -0.01 -0.01 0.14 0.14 3 8 -0.02 -0.05 0.12 -0.02 0.01 0.00 0.01 -0.05 0.14 4 6 -0.07 0.46 -0.02 -0.28 -0.27 0.02 0.36 -0.22 -0.03 5 8 -0.35 0.23 0.03 0.13 0.08 -0.01 0.25 -0.34 -0.02 6 6 -0.07 -0.46 -0.02 -0.28 0.27 0.02 -0.36 -0.22 0.03 7 8 -0.35 -0.23 0.03 0.13 -0.08 -0.01 -0.25 -0.34 0.02 8 6 0.10 -0.14 0.12 0.05 0.02 -0.01 0.01 0.14 -0.14 9 8 -0.02 0.05 0.12 -0.02 -0.01 0.00 -0.01 -0.05 -0.14 10 15 -0.06 0.09 -0.07 0.13 0.42 -0.02 0.21 0.00 0.01 11 15 -0.06 -0.09 -0.07 0.13 -0.42 -0.02 -0.21 0.00 -0.01 12 17 0.00 -0.01 -0.01 0.03 -0.06 -0.09 -0.03 0.03 0.05 13 17 0.00 -0.08 0.05 -0.02 -0.24 0.15 -0.01 0.02 -0.01 14 17 0.07 0.02 0.03 -0.15 -0.06 -0.05 -0.15 -0.04 -0.05 15 17 0.00 0.01 -0.01 0.03 0.06 -0.09 0.03 0.03 -0.05 16 17 0.07 -0.02 0.03 -0.15 0.06 -0.05 0.15 -0.04 0.05 17 17 0.00 0.08 0.05 -0.02 0.24 0.15 0.01 0.02 0.01 31 32 33 A A A Frequencies -- 443.4288 449.7854 457.3275 Red. masses -- 27.2300 29.1894 27.6010 Frc consts -- 3.1546 3.4792 3.4012 IR Inten -- 335.2002 2.1205 86.4668 Atom AN X Y Z X Y Z X Y Z 1 42 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 -0.08 0.00 2 6 0.10 0.07 0.02 -0.20 0.02 0.04 -0.02 -0.19 -0.04 3 8 -0.03 -0.02 0.03 0.06 -0.01 0.03 0.01 0.07 -0.03 4 6 -0.25 0.07 -0.01 0.00 0.00 0.16 -0.17 0.10 0.04 5 8 -0.12 0.20 0.02 -0.01 0.01 -0.07 -0.14 0.17 0.00 6 6 -0.25 -0.07 -0.01 0.00 0.00 -0.16 0.17 0.10 -0.04 7 8 -0.12 -0.20 0.02 0.01 0.01 0.07 0.14 0.17 0.00 8 6 0.10 -0.07 0.02 0.20 0.02 -0.04 0.02 -0.19 0.04 9 8 -0.03 0.02 0.03 -0.06 -0.01 -0.03 -0.01 0.07 0.03 10 15 0.45 -0.20 0.04 -0.04 -0.06 0.54 0.36 0.35 0.06 11 15 0.45 0.20 0.04 0.04 -0.06 -0.54 -0.36 0.35 -0.06 12 17 -0.07 0.08 0.11 0.07 -0.10 -0.24 0.00 -0.04 -0.05 13 17 -0.02 0.10 -0.06 0.02 0.17 -0.14 -0.03 -0.15 0.08 14 17 -0.26 -0.06 -0.08 -0.06 -0.02 -0.05 -0.24 -0.09 -0.08 15 17 -0.07 -0.08 0.11 -0.07 -0.10 0.24 0.00 -0.04 0.05 16 17 -0.26 0.06 -0.08 0.06 -0.02 0.05 0.24 -0.09 0.08 17 17 -0.02 -0.10 -0.06 -0.02 0.17 0.14 0.03 -0.15 -0.08 34 35 36 A A A Frequencies -- 466.3855 477.0953 483.0945 Red. masses -- 24.5720 15.2119 27.7476 Frc consts -- 3.1491 2.0401 3.8154 IR Inten -- 177.9212 87.7325 250.5046 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 -0.08 -0.08 0.00 0.02 0.00 0.03 0.00 2 6 -0.05 0.36 0.11 -0.31 -0.03 0.00 -0.01 0.06 0.08 3 8 0.03 -0.11 0.10 0.11 0.01 -0.02 0.01 -0.02 0.11 4 6 0.07 0.04 -0.14 0.46 0.28 -0.02 0.15 -0.13 -0.01 5 8 0.00 -0.05 0.04 -0.07 -0.20 0.00 0.16 -0.19 -0.01 6 6 0.07 -0.04 -0.14 0.46 -0.28 -0.02 -0.15 -0.13 0.01 7 8 0.00 0.05 0.04 -0.07 0.20 0.00 -0.16 -0.19 0.01 8 6 -0.05 -0.36 0.11 -0.31 0.03 0.00 0.01 0.06 -0.08 9 8 0.03 0.11 0.10 0.11 -0.01 -0.02 -0.01 -0.02 -0.11 10 15 -0.02 0.06 0.46 0.17 0.13 -0.05 -0.31 0.42 0.02 11 15 -0.02 -0.06 0.46 0.17 -0.13 -0.05 0.31 0.42 -0.02 12 17 0.06 -0.10 -0.21 -0.02 0.00 0.02 0.07 -0.11 -0.15 13 17 0.01 0.09 -0.09 -0.02 -0.04 0.03 0.01 -0.19 0.11 14 17 -0.06 -0.02 -0.05 -0.07 -0.03 -0.02 0.12 0.00 0.03 15 17 0.06 0.10 -0.21 -0.02 0.00 0.02 -0.07 -0.11 0.15 16 17 -0.06 0.02 -0.05 -0.07 0.03 -0.02 -0.12 0.00 -0.03 17 17 0.01 -0.09 -0.09 -0.02 0.04 0.03 -0.01 -0.19 -0.11 37 38 39 A A A Frequencies -- 512.0754 529.0214 567.0610 Red. masses -- 12.3709 12.3843 15.0388 Frc consts -- 1.9113 2.0421 2.8492 IR Inten -- 0.0439 0.0401 114.4357 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.17 2 6 0.33 -0.02 -0.02 -0.02 -0.39 -0.02 0.02 -0.23 0.07 3 8 -0.09 0.01 0.01 0.01 0.13 0.00 0.00 0.05 0.09 4 6 0.06 0.00 0.59 0.41 0.36 -0.05 0.05 0.00 0.61 5 8 -0.01 -0.01 -0.18 -0.12 -0.12 0.01 -0.01 0.00 -0.18 6 6 -0.06 0.00 -0.59 -0.41 0.36 0.05 0.05 0.00 0.61 7 8 0.01 -0.01 0.18 0.12 -0.12 -0.01 -0.01 0.00 -0.18 8 6 -0.33 -0.02 0.02 0.02 -0.39 0.02 0.02 0.23 0.07 9 8 0.09 0.01 -0.01 -0.01 0.13 0.00 0.00 -0.05 0.09 10 15 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.08 11 15 0.00 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 0.08 12 17 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 17 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 14 17 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 15 17 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 17 17 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 586.3159 600.0364 1938.0621 Red. masses -- 14.5715 14.5778 13.4064 Frc consts -- 2.9513 3.0924 29.6686 IR Inten -- 109.2619 113.3904 1604.9210 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.00 0.01 0.00 -0.16 0.00 0.00 0.00 0.00 2 6 0.63 0.01 -0.04 0.01 0.53 0.02 0.03 -0.02 0.56 3 8 -0.19 0.00 0.01 0.00 -0.15 -0.01 -0.02 0.02 -0.41 4 6 0.19 0.09 -0.02 0.26 0.31 -0.01 0.06 -0.07 -0.01 5 8 0.00 -0.09 0.00 -0.13 -0.02 0.01 -0.04 0.05 0.00 6 6 0.19 -0.09 -0.02 -0.26 0.31 0.01 0.06 0.07 -0.01 7 8 0.00 0.09 0.00 0.13 -0.02 -0.01 -0.04 -0.05 0.00 8 6 0.63 -0.01 -0.04 -0.01 0.53 -0.02 0.03 0.02 0.56 9 8 -0.19 0.00 0.01 0.00 -0.15 0.01 -0.02 -0.02 -0.41 10 15 0.04 0.05 0.00 0.03 0.03 0.00 0.00 0.00 0.00 11 15 0.04 -0.05 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1941.4981 1952.3440 2019.1111 Red. masses -- 13.3577 13.3433 13.2981 Frc consts -- 29.6658 29.9659 31.9418 IR Inten -- 813.2442 588.3834 544.6204 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.09 -0.02 0.02 -0.35 -0.03 0.02 -0.46 3 8 0.00 0.00 -0.07 0.01 -0.01 0.25 0.02 -0.01 0.32 4 6 -0.37 0.43 0.03 0.30 -0.34 -0.03 -0.23 0.26 0.02 5 8 0.27 -0.30 -0.02 -0.22 0.25 0.02 0.16 -0.18 -0.01 6 6 -0.37 -0.43 0.03 -0.30 -0.34 0.03 0.23 0.26 -0.02 7 8 0.27 0.30 -0.02 0.22 0.25 -0.02 -0.16 -0.18 0.01 8 6 0.01 0.00 0.09 0.02 0.02 0.35 0.03 0.02 0.46 9 8 0.00 0.00 -0.07 -0.01 -0.01 -0.25 -0.02 -0.01 -0.32 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7413.799559774.75929********** X 1.00000 0.00000 0.00028 Y 0.00000 1.00000 0.00000 Z -0.00028 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01168 0.00886 0.00758 Rotational constants (GHZ): 0.24343 0.18463 0.15786 Zero-point vibrational energy 114418.6 (Joules/Mol) 27.34669 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.88 29.18 66.02 72.53 89.97 (Kelvin) 101.56 114.41 122.65 124.39 133.92 141.49 160.14 167.20 174.84 200.99 230.71 239.54 283.26 284.52 293.07 297.22 387.07 388.28 549.66 553.34 587.50 588.03 593.71 607.70 610.81 637.99 647.14 657.99 671.02 686.43 695.06 736.76 761.14 815.87 843.58 863.32 2788.44 2793.38 2808.98 2905.05 Zero-point correction= 0.043580 (Hartree/Particle) Thermal correction to Energy= 0.067035 Thermal correction to Enthalpy= 0.067979 Thermal correction to Gibbs Free Energy= -0.014396 Sum of electronic and zero-point Energies= -623.649332 Sum of electronic and thermal Energies= -623.625877 Sum of electronic and thermal Enthalpies= -623.624933 Sum of electronic and thermal Free Energies= -623.707308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.065 73.773 173.372 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.070 Vibrational 40.287 67.812 93.897 Vibration 1 0.593 1.987 7.694 Vibration 2 0.593 1.986 6.606 Vibration 3 0.595 1.979 4.987 Vibration 4 0.595 1.977 4.801 Vibration 5 0.597 1.972 4.376 Vibration 6 0.598 1.968 4.137 Vibration 7 0.600 1.963 3.903 Vibration 8 0.601 1.959 3.766 Vibration 9 0.601 1.959 3.739 Vibration 10 0.602 1.954 3.594 Vibration 11 0.604 1.950 3.487 Vibration 12 0.607 1.940 3.246 Vibration 13 0.608 1.936 3.162 Vibration 14 0.609 1.931 3.076 Vibration 15 0.615 1.914 2.808 Vibration 16 0.622 1.891 2.546 Vibration 17 0.624 1.884 2.475 Vibration 18 0.636 1.844 2.162 Vibration 19 0.637 1.843 2.154 Vibration 20 0.639 1.835 2.099 Vibration 21 0.641 1.831 2.074 Vibration 22 0.673 1.730 1.602 Vibration 23 0.674 1.729 1.597 Vibration 24 0.751 1.508 1.031 Vibration 25 0.754 1.503 1.021 Vibration 26 0.773 1.452 0.933 Vibration 27 0.773 1.451 0.931 Vibration 28 0.776 1.443 0.917 Vibration 29 0.785 1.422 0.884 Vibration 30 0.787 1.417 0.877 Vibration 31 0.803 1.375 0.816 Vibration 32 0.809 1.361 0.796 Vibration 33 0.815 1.345 0.774 Vibration 34 0.824 1.325 0.748 Vibration 35 0.834 1.301 0.718 Vibration 36 0.839 1.288 0.702 Vibration 37 0.867 1.223 0.629 Vibration 38 0.884 1.186 0.589 Vibration 39 0.923 1.103 0.510 Vibration 40 0.943 1.061 0.474 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.418355D+07 6.621545 15.246672 Total V=0 0.464287D+27 26.666787 61.402545 Vib (Bot) 0.977264D-09 -9.009988 -20.746264 Vib (Bot) 1 0.176621D+02 1.247043 2.871423 Vib (Bot) 2 0.102119D+02 1.009105 2.323550 Vib (Bot) 3 0.450713D+01 0.653900 1.505661 Vib (Bot) 4 0.410087D+01 0.612876 1.411199 Vib (Bot) 5 0.330146D+01 0.518706 1.194365 Vib (Bot) 6 0.292142D+01 0.465594 1.072069 Vib (Bot) 7 0.259004D+01 0.413306 0.951671 Vib (Bot) 8 0.241386D+01 0.382713 0.881229 Vib (Bot) 9 0.237967D+01 0.376517 0.866962 Vib (Bot) 10 0.220765D+01 0.343929 0.791926 Vib (Bot) 11 0.208761D+01 0.319650 0.736020 Vib (Bot) 12 0.183959D+01 0.264722 0.609545 Vib (Bot) 13 0.176007D+01 0.245530 0.565354 Vib (Bot) 14 0.168112D+01 0.225598 0.519458 Vib (Bot) 15 0.145566D+01 0.163060 0.375460 Vib (Bot) 16 0.126062D+01 0.100585 0.231604 Vib (Bot) 17 0.121183D+01 0.083440 0.192128 Vib (Bot) 18 0.101401D+01 0.006043 0.013914 Vib (Bot) 19 0.100918D+01 0.003967 0.009135 Vib (Bot) 20 0.977494D+00 -0.009886 -0.022763 Vib (Bot) 21 0.962782D+00 -0.016472 -0.037928 Vib (Bot) 22 0.718717D+00 -0.143442 -0.330288 Vib (Bot) 23 0.716175D+00 -0.144981 -0.333831 Vib (Bot) 24 0.472597D+00 -0.325509 -0.749513 Vib (Bot) 25 0.468612D+00 -0.329187 -0.757981 Vib (Bot) 26 0.433820D+00 -0.362691 -0.835126 Vib (Bot) 27 0.433305D+00 -0.363206 -0.836313 Vib (Bot) 28 0.427894D+00 -0.368663 -0.848879 Vib (Bot) 29 0.414968D+00 -0.381985 -0.879554 Vib (Bot) 30 0.412168D+00 -0.384926 -0.886324 Vib (Bot) 31 0.388785D+00 -0.410291 -0.944729 Vib (Bot) 32 0.381331D+00 -0.418698 -0.964087 Vib (Bot) 33 0.372738D+00 -0.428596 -0.986879 Vib (Bot) 34 0.362762D+00 -0.440378 -1.014009 Vib (Bot) 35 0.351424D+00 -0.454169 -1.045762 Vib (Bot) 36 0.345279D+00 -0.461830 -1.063404 Vib (Bot) 37 0.317499D+00 -0.498257 -1.147280 Vib (Bot) 38 0.302586D+00 -0.519150 -1.195388 Vib (Bot) 39 0.272196D+00 -0.565118 -1.301232 Vib (Bot) 40 0.258252D+00 -0.587957 -1.353820 Vib (Bot) 41 0.248842D+00 -0.604077 -1.390938 Vib (V=0) 0.108456D+12 11.035253 25.409610 Vib (V=0) 1 0.181692D+02 1.259336 2.899728 Vib (V=0) 2 0.107241D+02 1.030361 2.372493 Vib (V=0) 3 0.503478D+01 0.701981 1.616370 Vib (V=0) 4 0.463124D+01 0.665697 1.532825 Vib (V=0) 5 0.383911D+01 0.584230 1.345240 Vib (V=0) 6 0.346390D+01 0.539565 1.242394 Vib (V=0) 7 0.313786D+01 0.496633 1.143540 Vib (V=0) 8 0.296511D+01 0.472040 1.086912 Vib (V=0) 9 0.293163D+01 0.467109 1.075559 Vib (V=0) 10 0.276356D+01 0.441469 1.016519 Vib (V=0) 11 0.264665D+01 0.422697 0.973296 Vib (V=0) 12 0.240633D+01 0.381356 0.878104 Vib (V=0) 13 0.232971D+01 0.367303 0.845745 Vib (V=0) 14 0.225390D+01 0.352934 0.812660 Vib (V=0) 15 0.203914D+01 0.309447 0.712528 Vib (V=0) 16 0.185616D+01 0.268615 0.618509 Vib (V=0) 17 0.181092D+01 0.257900 0.593837 Vib (V=0) 18 0.163058D+01 0.212343 0.488938 Vib (V=0) 19 0.162625D+01 0.211187 0.486276 Vib (V=0) 20 0.159795D+01 0.203563 0.468722 Vib (V=0) 21 0.158487D+01 0.199995 0.460504 Vib (V=0) 22 0.137553D+01 0.138470 0.318839 Vib (V=0) 23 0.137345D+01 0.137811 0.317322 Vib (V=0) 24 0.118800D+01 0.074817 0.172274 Vib (V=0) 25 0.118527D+01 0.073818 0.169972 Vib (V=0) 26 0.116197D+01 0.065194 0.150114 Vib (V=0) 27 0.116163D+01 0.065068 0.149824 Vib (V=0) 28 0.115810D+01 0.063746 0.146779 Vib (V=0) 29 0.114977D+01 0.060610 0.139560 Vib (V=0) 30 0.114798D+01 0.059936 0.138007 Vib (V=0) 31 0.113337D+01 0.054371 0.125193 Vib (V=0) 32 0.112882D+01 0.052624 0.121172 Vib (V=0) 33 0.112365D+01 0.050629 0.116578 Vib (V=0) 34 0.111773D+01 0.048339 0.111304 Vib (V=0) 35 0.111115D+01 0.045771 0.105391 Vib (V=0) 36 0.110763D+01 0.044396 0.102225 Vib (V=0) 37 0.109229D+01 0.038337 0.088275 Vib (V=0) 38 0.108443D+01 0.035202 0.081055 Vib (V=0) 39 0.106929D+01 0.029095 0.066995 Vib (V=0) 40 0.106276D+01 0.026433 0.060865 Vib (V=0) 41 0.105850D+01 0.024691 0.056853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.103035D+08 7.012986 16.147998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000141202 -0.000014051 0.000001428 2 6 0.000005477 0.000012276 0.000146924 3 8 -0.000004660 -0.000006595 -0.000142031 4 6 -0.000093077 -0.000046756 -0.000008348 5 8 0.000021940 0.000031031 0.000009281 6 6 -0.000087798 0.000061449 0.000006709 7 8 0.000018165 -0.000035346 -0.000008920 8 6 0.000005706 -0.000006953 -0.000145543 9 8 -0.000006035 0.000004650 0.000140496 10 15 0.000076318 -0.000069929 -0.000007649 11 15 0.000084198 0.000059423 0.000009542 12 17 -0.000018125 0.000039825 -0.000018842 13 17 -0.000009984 0.000033181 0.000005969 14 17 -0.000048418 -0.000004039 0.000022691 15 17 -0.000023610 -0.000037232 0.000018374 16 17 -0.000046968 0.000010579 -0.000024051 17 17 -0.000014331 -0.000031512 -0.000006030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146924 RMS 0.000056555 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 Mo 2 C 1 0.000005( 1) 3 O 2 -0.000142( 2) 1 0.000001( 17) 4 C 1 -0.000037( 3) 2 -0.000033( 18) 3 0.000000( 32) 0 5 O 4 -0.000007( 4) 1 -0.000075( 19) 2 -0.000032( 33) 0 6 C 1 -0.000037( 5) 4 0.000160( 20) 5 0.000025( 34) 0 7 O 6 -0.000007( 6) 1 -0.000078( 21) 4 0.000002( 35) 0 8 C 1 0.000005( 7) 4 -0.000001( 22) 5 0.000000( 36) 0 9 O 8 -0.000141( 8) 1 -0.000001( 23) 4 0.000000( 37) 0 10 P 1 -0.000001( 9) 4 0.000004( 24) 5 0.000000( 38) 0 11 P 1 0.000000( 10) 4 0.000013( 25) 5 0.000009( 39) 0 12 Cl 10 0.000005( 11) 1 0.000186( 26) 4 0.000031( 40) 0 13 Cl 10 0.000002( 12) 1 0.000140( 27) 4 -0.000010( 41) 0 14 Cl 10 -0.000030( 13) 1 0.000176( 28) 4 -0.000022( 42) 0 15 Cl 11 0.000005( 14) 1 0.000186( 29) 4 0.000031( 43) 0 16 Cl 11 -0.000030( 15) 1 0.000176( 30) 4 -0.000022( 44) 0 17 Cl 11 0.000002( 16) 1 0.000140( 31) 4 -0.000010( 45) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000186260 RMS 0.000075809 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 --- -0.00043 0.00003 0.00007 0.00013 0.00019 Eigenvalues --- 0.00288 0.01716 0.05814 0.06496 0.07402 Eigenvalues --- 0.08085 0.08323 0.08485 0.08579 0.09322 Eigenvalues --- 0.09767 0.10060 0.11022 0.11631 0.12231 Eigenvalues --- 0.12454 0.13133 0.13636 0.14380 0.15326 Eigenvalues --- 0.16472 0.16956 0.18919 0.25061 0.33593 Eigenvalues --- 0.36206 0.40765 0.41179 0.41663 0.43952 Eigenvalues --- 0.44904 0.47480 0.50394 0.57457 0.59150 Eigenvalues --- 0.63151 0.98385 0.98804 0.99565 1.02507 Eigenvalue 1 is -4.26D-04 should be greater than 0.000000 Eigenvector: D1 D12 D14 D13 D9 1 0.99157 0.06039 0.05929 0.05707 -0.04547 D10 D11 D7 D2 D6 1 -0.04408 -0.04226 -0.01473 0.01018 0.00695 Angle between quadratic step and forces= 87.74 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.88285 0.00000 0.00000 0.00008 0.00008 3.88293 B2 2.22004 -0.00014 0.00000 -0.00016 -0.00016 2.21988 B3 3.81861 -0.00004 0.00000 -0.00019 -0.00019 3.81842 B4 2.22300 -0.00001 0.00000 -0.00001 -0.00001 2.22299 B5 3.81861 -0.00004 0.00000 -0.00019 -0.00019 3.81842 B6 2.22300 -0.00001 0.00000 -0.00001 -0.00001 2.22299 B7 3.88284 0.00001 0.00000 0.00008 0.00008 3.88293 B8 2.22003 -0.00014 0.00000 -0.00015 -0.00015 2.21988 B9 4.67923 0.00000 0.00000 -0.00015 -0.00015 4.67907 B10 4.67922 0.00000 0.00000 -0.00013 -0.00013 4.67909 B11 3.99577 0.00001 0.00000 0.00015 0.00015 3.99592 B12 4.00359 0.00000 0.00000 0.00008 0.00008 4.00367 B13 4.00249 -0.00003 0.00000 -0.00013 -0.00013 4.00236 B14 3.99577 0.00001 0.00000 0.00015 0.00015 3.99592 B15 4.00249 -0.00003 0.00000 -0.00013 -0.00013 4.00237 B16 4.00359 0.00000 0.00000 0.00008 0.00008 4.00367 A1 3.11323 0.00000 0.00000 0.00001 0.00001 3.11324 A2 1.56953 -0.00003 0.00000 -0.00023 -0.00023 1.56930 A3 3.10477 -0.00007 0.00000 -0.00048 -0.00048 3.10430 A4 1.51912 0.00016 0.00000 0.00051 0.00051 1.51963 A5 3.10480 -0.00008 0.00000 -0.00050 -0.00050 3.10430 A6 1.55547 0.00000 0.00000 0.00008 0.00008 1.55556 A7 3.11326 0.00000 0.00000 -0.00004 -0.00004 3.11322 A8 3.06853 0.00000 0.00000 0.00033 0.00033 3.06887 A9 1.55985 0.00001 0.00000 -0.00018 -0.00018 1.55967 A10 2.08523 0.00019 0.00000 0.00036 0.00036 2.08559 A11 2.05273 0.00014 0.00000 0.00012 0.00012 2.05284 A12 2.02247 0.00018 0.00000 0.00040 0.00040 2.02287 A13 2.08522 0.00019 0.00000 0.00038 0.00038 2.08560 A14 2.02246 0.00018 0.00000 0.00041 0.00041 2.02287 A15 2.05274 0.00014 0.00000 0.00009 0.00009 2.05283 D1 0.82615 0.00000 0.00000 -0.00039 -0.00039 0.82576 D2 -1.83885 -0.00003 0.00000 0.01173 0.01173 -1.82712 D3 -0.28333 0.00003 0.00000 0.01190 0.01190 -0.27143 D4 -0.28353 0.00000 0.00000 0.01207 0.01207 -0.27146 D5 1.28699 0.00000 0.00000 0.01175 0.01175 1.29874 D6 -0.69454 0.00000 0.00000 -0.00208 -0.00208 -0.69663 D7 0.25877 0.00000 0.00000 0.01170 0.01170 0.27047 D8 2.89593 0.00001 0.00000 0.01173 0.01173 2.90766 D9 -2.21718 0.00003 0.00000 -0.00008 -0.00008 -2.21726 D10 1.92967 -0.00001 0.00000 -0.00005 -0.00005 1.92962 D11 -0.12265 -0.00002 0.00000 -0.00010 -0.00010 -0.12275 D12 -1.67577 0.00003 0.00000 -0.00048 -0.00048 -1.67625 D13 0.41875 -0.00002 0.00000 -0.00047 -0.00047 0.41828 D14 2.47107 -0.00001 0.00000 -0.00044 -0.00044 2.47063 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012073 0.001800 NO RMS Displacement 0.004332 0.001200 NO Predicted change in Energy=-2.918389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\Gen\C4Cl6Mo1O4P2\SCAN-USER-1\07-Dec-20 10\1\\# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver= 9 extrabasis\\cisMo opt\\0,1\Mo\C,1,B1\O,2,B2,1,A1\C,1,B3,2,A2,3,D1,0\ O,4,B4,1,A3,2,D2,0\C,1,B5,4,A4,5,D3,0\O,6,B6,1,A5,4,D4,0\C,1,B7,4,A6,5 ,D5,0\O,8,B8,1,A7,4,D6,0\P,1,B9,4,A8,5,D7,0\P,1,B10,4,A9,5,D8,0\Cl,10, B11,1,A10,4,D9,0\Cl,10,B12,1,A11,4,D10,0\Cl,10,B13,1,A12,4,D11,0\Cl,11 ,B14,1,A13,4,D12,0\Cl,11,B15,1,A14,4,D13,0\Cl,11,B16,1,A15,4,D14,0\\B1 =2.05471362\B2=1.17479248\B3=2.02071894\B4=1.17635981\B5=2.02072027\B6 =1.1763602\B7=2.054713\B8=1.17479168\B9=2.4761406\B10=2.47613893\B11=2 .11447263\B12=2.11860806\B13=2.1180263\B14=2.11447241\B15=2.11802769\B 16=2.11860696\A1=178.37496391\A2=89.92745089\A3=177.89042382\A4=87.039 34812\A5=177.89201371\A6=89.12200272\A7=178.37659589\A8=175.81408392\A 9=89.37309251\A10=119.47469175\A11=117.61248679\A12=115.87915526\A13=1 19.47452053\A14=115.8785965\A15=117.61323109\D1=47.33490545\D2=-105.35 834719\D3=-16.23349999\D4=-16.24514776\D5=73.73928892\D6=-39.7944875\D 7=14.82658539\D8=165.9247184\D9=-127.03482773\D10=110.56186494\D11=-7. 02734973\D12=-96.01441005\D13=23.99264395\D14=141.58183711\\Version=EM 64L-G09RevB.01\State=1-A\HF=-623.692912\RMSD=5.669e-10\RMSF=5.655e-05\ ZeroPoint=0.0435797\Thermal=0.0670346\Dipole=0.0279391,-0.0018877,0.00 03179\DipoleDeriv=-2.5445399,-0.0004562,0.0001665,-0.0009663,-2.554480 5,0.0273652,-0.0029311,-0.0188603,-2.3985291,0.3962475,-0.0134633,0.07 89058,-0.0122552,0.4022549,0.0007458,0.2463331,-0.0406797,2.7297692,-0 .1915755,0.0033404,-0.0647517,0.0029115,-0.1890287,0.0036396,-0.170147 9,0.0248853,-1.92057,1.7218029,-1.2332088,-0.0111181,-1.2856767,1.6169 853,0.0111741,-0.0267229,0.0272221,0.3717942,-1.2022902,0.9556815,0.00 72382,0.981102,-1.1360999,-0.0092054,0.0213602,-0.0204646,-0.1968027,2 .0498639,1.174142,0.0490179,1.2269623,1.2872036,0.0362128,0.0665328,0. 0488398,0.3735041,-1.4548087,-0.9121636,-0.0357208,-0.9378497,-0.88228 63,-0.0285263,-0.0511739,-0.0372247,-0.1980928,0.4084267,0.0137731,-0. 1310964,0.0118734,0.3987756,0.0150003,-0.3025555,-0.0037499,2.7210633, -0.1986475,-0.0027826,0.1039385,-0.0020358,-0.1882589,-0.0076183,0.211 2497,-0.0006299,-1.9142601,1.9844814,-0.7331013,0.039077,-0.609037,2.5 297054,-0.0432932,0.039447,-0.0365408,1.5429014,2.1725855,0.7816671,-0 .0313021,0.6577937,2.3432325,-0.0239289,-0.0305828,-0.0143571,1.541271 3,-0.4260936,0.2990877,0.2303191,0.251129,-0.5149162,-0.2021032,0.3183 977,-0.3589421,-0.63529,-0.79788,0.2429415,-0.3270599,0.0726545,-0.349 4162,-0.0064777,-0.3887269,0.1085682,-0.4081028,-0.2954416,-0.1318374, 0.0775774,-0.0097255,-1.0004411,0.2227588,0.0363915,0.2933247,-0.28321 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 35 minutes 0.8 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 7 18:06:23 2010.