Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/39911/Gau-23773.inp -scrdir=/home/scan-user-1/run/39911/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 23774. 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 6-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5239142.cx1/rwf ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Cis_Optimisation_lanl2mb ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 1.9863 -0.06849 0. C -0.0737 -0.06849 0. C 1.9863 -0.06849 2.06 C 4.0463 -0.06849 0. C 1.9863 1.99151 0. O 1.9863 -0.06849 3.1754 O 5.1617 -0.06849 0. O 1.9863 3.10691 0. O -1.1891 -0.06849 0. P 1.9863 -0.06849 -2.34 P 1.9863 -2.40849 0. Cl 0.32065 0.89317 -3.02 Cl 1.9863 -1.99182 -3.02 Cl 3.65195 0.89317 -3.02 Cl 3.65009 -3.08849 -0.96489 Cl 1.99003 -3.08849 1.92333 Cl 0.31879 -3.08849 -0.95843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 estimate D2E/DX2 ! ! R2 R(1,3) 2.06 estimate D2E/DX2 ! ! R3 R(1,4) 2.06 estimate D2E/DX2 ! ! R4 R(1,5) 2.06 estimate D2E/DX2 ! ! R5 R(1,10) 2.34 estimate D2E/DX2 ! ! R6 R(1,11) 2.34 estimate D2E/DX2 ! ! R7 R(2,9) 1.1154 estimate D2E/DX2 ! ! R8 R(3,6) 1.1154 estimate D2E/DX2 ! ! R9 R(4,7) 1.1154 estimate D2E/DX2 ! ! R10 R(5,8) 1.1154 estimate D2E/DX2 ! ! R11 R(10,12) 2.04 estimate D2E/DX2 ! ! R12 R(10,13) 2.04 estimate D2E/DX2 ! ! R13 R(10,14) 2.04 estimate D2E/DX2 ! ! R14 R(11,15) 2.04 estimate D2E/DX2 ! ! R15 R(11,16) 2.04 estimate D2E/DX2 ! ! R16 R(11,17) 2.04 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,11) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,11) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(4,1,11) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,10) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,11) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,10,13) 109.4713 estimate D2E/DX2 ! ! A17 A(12,10,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,10,14) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,15) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,16) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,11,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,11,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,11,17) 109.4713 estimate D2E/DX2 ! ! A25 L(1,2,9,10,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,6,11,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,7,10,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,5,8,10,-1) 180.0 estimate D2E/DX2 ! ! A29 L(1,2,9,10,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,3,6,11,-2) 180.0 estimate D2E/DX2 ! ! A31 L(1,4,7,10,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,5,8,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,10,12) 30.0 estimate D2E/DX2 ! ! D2 D(2,1,10,13) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,10,14) 150.0 estimate D2E/DX2 ! ! D4 D(4,1,10,12) -150.0 estimate D2E/DX2 ! ! D5 D(4,1,10,13) 90.0 estimate D2E/DX2 ! ! D6 D(4,1,10,14) -30.0 estimate D2E/DX2 ! ! D7 D(5,1,10,12) -60.0 estimate D2E/DX2 ! ! D8 D(5,1,10,13) 180.0 estimate D2E/DX2 ! ! D9 D(5,1,10,14) 60.0 estimate D2E/DX2 ! ! D10 D(11,1,10,12) 120.0 estimate D2E/DX2 ! ! D11 D(11,1,10,13) 0.0 estimate D2E/DX2 ! ! D12 D(11,1,10,14) -120.0 estimate D2E/DX2 ! ! D13 D(2,1,11,15) 149.8889 estimate D2E/DX2 ! ! D14 D(2,1,11,16) -90.1111 estimate D2E/DX2 ! ! D15 D(2,1,11,17) 29.8889 estimate D2E/DX2 ! ! D16 D(3,1,11,15) -120.1111 estimate D2E/DX2 ! ! D17 D(3,1,11,16) -0.1111 estimate D2E/DX2 ! ! D18 D(3,1,11,17) 119.8889 estimate D2E/DX2 ! ! D19 D(4,1,11,15) -30.1111 estimate D2E/DX2 ! ! D20 D(4,1,11,16) 89.8889 estimate D2E/DX2 ! ! D21 D(4,1,11,17) -150.1111 estimate D2E/DX2 ! ! D22 D(10,1,11,15) 59.8889 estimate D2E/DX2 ! ! D23 D(10,1,11,16) 179.8889 estimate D2E/DX2 ! ! D24 D(10,1,11,17) -60.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986301 -0.068493 0.000000 2 6 0 -0.073699 -0.068493 0.000000 3 6 0 1.986301 -0.068493 2.060000 4 6 0 4.046301 -0.068493 0.000000 5 6 0 1.986301 1.991507 0.000000 6 8 0 1.986301 -0.068493 3.175400 7 8 0 5.161701 -0.068493 0.000000 8 8 0 1.986301 3.106907 0.000000 9 8 0 -1.189099 -0.068493 0.000000 10 15 0 1.986301 -0.068493 -2.340000 11 15 0 1.986301 -2.408493 0.000000 12 17 0 0.320648 0.893172 -3.019999 13 17 0 1.986302 -1.991824 -3.019999 14 17 0 3.651954 0.893173 -3.020000 15 17 0 3.650086 -3.088494 -0.964893 16 17 0 1.990031 -3.088493 1.923327 17 17 0 0.318787 -3.088493 -0.958434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 C 2.060000 2.913280 0.000000 4 C 2.060000 4.120000 2.913280 0.000000 5 C 2.060000 2.913280 2.913280 2.913280 0.000000 6 O 3.175400 3.785071 1.115400 3.785071 3.785071 7 O 3.175400 5.235400 3.785071 1.115400 3.785071 8 O 3.175400 3.785071 3.785071 3.785071 1.115400 9 O 3.175400 1.115400 3.785071 5.235400 3.785071 10 P 2.340000 3.117563 4.400000 3.117563 3.117563 11 P 2.340000 3.117563 3.117563 3.117563 4.400000 12 Cl 3.580446 3.193854 5.431905 4.891389 3.619549 13 Cl 3.580447 4.130763 5.431905 4.130762 4.998732 14 Cl 3.580447 4.891389 5.431906 3.193856 3.619549 15 Cl 3.580447 4.890603 4.586781 3.195060 5.431906 16 Cl 3.580446 4.132622 3.023093 4.128902 5.431905 17 Cl 3.580447 3.192654 4.583879 4.892173 5.431905 6 7 8 9 10 6 O 0.000000 7 O 4.490694 0.000000 8 O 4.490694 4.490694 0.000000 9 O 4.490694 6.350800 4.490694 0.000000 10 P 5.515400 3.944460 3.944460 3.944460 0.000000 11 P 3.944460 3.944460 5.515400 3.944460 3.309260 12 Cl 6.487077 5.786276 4.098222 3.510631 2.040000 13 Cl 6.487077 4.785682 5.925998 4.785684 2.040000 14 Cl 6.487078 3.510633 4.098221 5.786276 2.040000 15 Cl 5.388006 3.512321 6.487078 5.785251 3.712075 16 Cl 3.269266 4.783208 6.487077 4.788157 5.224593 17 Cl 5.384198 5.787298 6.487077 3.508947 3.716144 11 12 13 14 15 11 P 0.000000 12 Cl 4.774494 0.000000 13 Cl 3.048608 3.331307 0.000000 14 Cl 4.774495 3.331306 3.331306 0.000000 15 Cl 2.040000 5.582319 2.862573 4.480752 0.000000 16 Cl 2.040000 6.563305 5.063514 6.561412 3.331306 17 Cl 2.040000 4.483716 2.869380 5.586924 3.331306 16 17 16 Cl 0.000000 17 Cl 3.331307 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.930656 0.000000 2 6 0 0.000000 0.930656 2.060000 3 6 0 1.456640 2.387296 0.000000 4 6 0 0.000000 0.930655 -2.060000 5 6 0 -1.456640 2.387296 0.000000 6 8 0 2.245347 3.176003 0.000000 7 8 0 0.000000 0.930655 -3.175400 8 8 0 -2.245347 3.176003 -0.000001 9 8 0 0.000000 0.930657 3.175400 10 15 0 -1.654630 -0.723974 0.000000 11 15 0 1.654630 -0.723974 0.000000 12 17 0 -2.815462 -0.524806 1.665653 13 17 0 -0.775462 -2.564806 0.000000 14 17 0 -2.815463 -0.524807 -1.665653 15 17 0 1.453180 -1.887090 -1.663784 16 17 0 3.495460 0.155191 -0.003729 17 17 0 1.457747 -1.882521 1.667515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2610095 0.2155040 0.1902496 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1061.7540118141 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. 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= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5274. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. 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 1 forward-backward iterations SCF Done: E(RB3LYP) = -617.109797036 A.U. after 16 cycles Convg = 0.6427D-08 -V/T = 2.2291 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12051 -19.11931 -19.11777 -19.11774 -10.15630 Alpha occ. eigenvalues -- -10.15596 -10.14855 -10.14852 -2.39716 -1.43496 Alpha occ. eigenvalues -- -1.43493 -1.42919 -1.18067 -1.18011 -1.17730 Alpha occ. eigenvalues -- -1.17722 -0.96903 -0.95500 -0.88946 -0.88059 Alpha occ. eigenvalues -- -0.87836 -0.87405 -0.65670 -0.64822 -0.54895 Alpha occ. eigenvalues -- -0.52870 -0.52737 -0.52214 -0.50142 -0.49056 Alpha occ. eigenvalues -- -0.48976 -0.48590 -0.48130 -0.46922 -0.46074 Alpha occ. eigenvalues -- -0.45845 -0.45625 -0.45148 -0.44703 -0.44660 Alpha occ. eigenvalues -- -0.44414 -0.44276 -0.42847 -0.40633 -0.40500 Alpha occ. eigenvalues -- -0.40007 -0.39161 -0.38272 -0.38011 -0.37688 Alpha occ. eigenvalues -- -0.36738 -0.36606 -0.36130 -0.34905 -0.33426 Alpha occ. eigenvalues -- -0.33010 -0.31541 -0.30893 -0.20219 -0.19758 Alpha occ. eigenvalues -- -0.19721 Alpha virt. eigenvalues -- -0.08068 -0.07870 -0.01995 -0.01440 -0.00284 Alpha virt. eigenvalues -- -0.00282 0.01938 0.02169 0.03962 0.04751 Alpha virt. eigenvalues -- 0.05434 0.07804 0.09105 0.10134 0.14333 Alpha virt. eigenvalues -- 0.15446 0.15867 0.21097 0.26404 0.52311 Alpha virt. eigenvalues -- 0.69760 0.71177 0.73791 0.75184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.430100 0.276922 0.287276 0.276931 0.287824 -0.016188 2 C 0.276922 4.952186 -0.000671 -0.000605 -0.000490 -0.000107 3 C 0.287276 -0.000671 4.923073 -0.000670 -0.000582 0.551437 4 C 0.276931 -0.000605 -0.000670 4.952169 -0.000490 -0.000107 5 C 0.287824 -0.000490 -0.000582 -0.000490 4.919477 -0.000106 6 O -0.016188 -0.000107 0.551437 -0.000107 -0.000106 7.551935 7 O -0.015304 0.000000 -0.000110 0.550635 -0.000108 0.000000 8 O -0.016217 -0.000109 -0.000106 -0.000109 0.549809 0.000000 9 O -0.015303 0.550646 -0.000110 0.000000 -0.000108 0.000000 10 P 0.038231 0.000700 -0.003264 0.000696 0.001632 0.000016 11 P 0.035753 0.000005 -0.000298 0.000014 -0.003239 -0.000939 12 Cl -0.068424 -0.006706 0.000010 0.000065 -0.001913 0.000000 13 Cl -0.058591 -0.000190 0.000010 -0.000190 0.000051 0.000000 14 Cl -0.068414 0.000065 0.000010 -0.006706 -0.001913 0.000000 15 Cl -0.061153 0.000061 0.000050 -0.006621 0.000010 0.000000 16 Cl -0.070584 -0.000211 -0.010115 -0.000216 0.000010 -0.001236 17 Cl -0.061199 -0.006665 0.000049 0.000061 0.000010 0.000000 7 8 9 10 11 12 1 Mo -0.015304 -0.016217 -0.015303 0.038231 0.035753 -0.068424 2 C 0.000000 -0.000109 0.550646 0.000700 0.000005 -0.006706 3 C -0.000110 -0.000106 -0.000110 -0.003264 -0.000298 0.000010 4 C 0.550635 -0.000109 0.000000 0.000696 0.000014 0.000065 5 C -0.000108 0.549809 -0.000108 0.001632 -0.003239 -0.001913 6 O 0.000000 0.000000 0.000000 0.000016 -0.000939 0.000000 7 O 7.550235 0.000000 0.000000 -0.001031 -0.001037 0.000000 8 O 0.000000 7.554497 0.000000 -0.000989 0.000016 0.000074 9 O 0.000000 0.000000 7.550212 -0.001031 -0.001036 -0.000166 10 P -0.001031 -0.000989 -0.001031 4.292423 -0.009754 0.118776 11 P -0.001037 0.000016 -0.001036 -0.009754 4.304020 0.000684 12 Cl 0.000000 0.000074 -0.000166 0.118776 0.000684 7.215561 13 Cl 0.000007 0.000000 0.000007 0.129331 -0.044679 -0.032189 14 Cl -0.000166 0.000074 0.000000 0.118796 0.000687 -0.031725 15 Cl -0.000169 0.000000 0.000000 -0.008189 0.122269 -0.000013 16 Cl 0.000007 0.000000 0.000007 0.000545 0.135577 0.000000 17 Cl 0.000000 0.000000 -0.000176 -0.008088 0.122174 0.000068 13 14 15 16 17 1 Mo -0.058591 -0.068414 -0.061153 -0.070584 -0.061199 2 C -0.000190 0.000065 0.000061 -0.000211 -0.006665 3 C 0.000010 0.000010 0.000050 -0.010115 0.000049 4 C -0.000190 -0.006706 -0.006621 -0.000216 0.000061 5 C 0.000051 -0.001913 0.000010 0.000010 0.000010 6 O 0.000000 0.000000 0.000000 -0.001236 0.000000 7 O 0.000007 -0.000166 -0.000169 0.000007 0.000000 8 O 0.000000 0.000074 0.000000 0.000000 0.000000 9 O 0.000007 0.000000 0.000000 0.000007 -0.000176 10 P 0.129331 0.118796 -0.008189 0.000545 -0.008088 11 P -0.044679 0.000687 0.122269 0.135577 0.122174 12 Cl -0.032189 -0.031725 -0.000013 0.000000 0.000068 13 Cl 7.322256 -0.032176 -0.053044 0.000067 -0.051807 14 Cl -0.032176 7.215520 0.000068 0.000000 -0.000013 15 Cl -0.053044 0.000068 7.254820 -0.030818 -0.031673 16 Cl 0.000067 0.000000 -0.030818 7.195620 -0.030823 17 Cl -0.051807 -0.000013 -0.031673 -0.030823 7.253817 Mulliken atomic charges: 1 1 Mo -0.181656 2 C 0.235170 3 C 0.254011 4 C 0.235144 5 C 0.250126 6 O -0.084703 7 O -0.082959 8 O -0.086939 9 O -0.082941 10 P 0.331202 11 P 0.339782 12 Cl -0.194103 13 Cl -0.178863 14 Cl -0.194106 15 Cl -0.185599 16 Cl -0.187829 17 Cl -0.185737 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.181656 2 C 0.235170 3 C 0.254011 4 C 0.235144 5 C 0.250126 6 O -0.084703 7 O -0.082959 8 O -0.086939 9 O -0.082941 10 P 0.331202 11 P 0.339782 12 Cl -0.194103 13 Cl -0.178863 14 Cl -0.194106 15 Cl -0.185599 16 Cl -0.187829 17 Cl -0.185737 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4031.0311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2180 Y= 2.7218 Z= -0.0004 Tot= 2.7306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -169.9370 YY= -163.0288 ZZ= -165.5308 XY= -0.2248 XZ= 0.0041 YZ= 0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7714 YY= 3.1367 ZZ= 0.6347 XY= -0.2248 XZ= 0.0041 YZ= 0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1190 YYY= 63.1736 ZZZ= -0.0117 XYY= -0.5147 XXY= 15.6767 XXZ= 0.0139 XZZ= 4.2740 YZZ= 25.0364 YYZ= -0.0027 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3591.2259 YYYY= -2479.6210 ZZZZ= -1868.3461 XXXY= -9.8847 XXXZ= 0.0710 YYYX= -1.0018 YYYZ= 0.0129 ZZZX= -0.0225 ZZZY= 0.0226 XXYY= -998.1943 XXZZ= -905.6838 YYZZ= -711.6146 XXYZ= 0.0191 YYXZ= 0.0144 ZZXY= 5.6816 N-N= 1.061754011814D+03 E-N=-3.510010052184D+03 KE= 5.021010347755D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5274. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000013567 0.050217582 0.049099520 2 6 0.215737850 0.000775163 0.001958995 3 6 -0.000005363 0.004380461 -0.220771292 4 6 -0.215758495 0.000742991 0.001960767 5 6 -0.000002416 -0.223591273 -0.000308109 6 8 -0.000002263 0.002486441 0.226553228 7 8 0.227116284 0.001429905 0.001775293 8 8 0.000000556 0.228551113 0.001225261 9 8 -0.227103066 0.001435900 0.001778658 10 15 -0.000007863 -0.004880883 0.162737313 11 15 0.000033605 0.160613586 0.015528415 12 17 -0.122392453 0.072677829 -0.076617156 13 17 -0.000368248 -0.114889985 -0.120321078 14 17 0.122383513 0.072669369 -0.076618779 15 17 0.135402037 -0.087402779 -0.052086663 16 17 0.000273793 -0.078043699 0.136203271 17 17 -0.135321040 -0.087171722 -0.052097644 ------------------------------------------------------------------- Cartesian Forces: Max 0.228551113 RMS 0.110076826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.228551613 RMS 0.086275201 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.07307 0.07307 0.07307 0.07307 0.10138 Eigenvalues --- 0.10138 0.10138 0.10138 0.14149 0.14149 Eigenvalues --- 0.14384 0.14384 0.15471 0.15471 0.15471 Eigenvalues --- 0.15471 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30384 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 1.62060 1.62060 1.62060 1.62060 RFO step: Lambda=-5.18534892D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.13809490 RMS(Int)= 0.00488148 Iteration 2 RMS(Cart)= 0.01408119 RMS(Int)= 0.00037114 Iteration 3 RMS(Cart)= 0.00008937 RMS(Int)= 0.00036680 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 0.01137 0.00000 0.00666 0.00666 3.89949 R2 3.89284 0.00578 0.00000 0.00339 0.00339 3.89622 R3 3.89284 0.01136 0.00000 0.00665 0.00665 3.89949 R4 3.89284 0.00496 0.00000 0.00291 0.00291 3.89574 R5 4.42196 0.11082 0.00000 0.06621 0.06621 4.48816 R6 4.42196 0.09200 0.00000 0.05496 0.05496 4.47692 R7 2.10780 0.22710 0.00000 0.04186 0.04186 2.14966 R8 2.10780 0.22655 0.00000 0.04176 0.04176 2.14956 R9 2.10780 0.22712 0.00000 0.04186 0.04186 2.14966 R10 2.10780 0.22855 0.00000 0.04213 0.04213 2.14993 R11 3.85504 0.15973 0.00000 0.07659 0.07659 3.93163 R12 3.85504 0.14843 0.00000 0.07117 0.07117 3.92621 R13 3.85504 0.15972 0.00000 0.07658 0.07658 3.93162 R14 3.85504 0.16420 0.00000 0.07873 0.07873 3.93377 R15 3.85504 0.15443 0.00000 0.07404 0.07404 3.92909 R16 3.85504 0.16415 0.00000 0.07870 0.07870 3.93374 A1 1.57080 -0.00373 0.00000 -0.00238 -0.00237 1.56842 A2 1.57080 -0.00228 0.00000 -0.00145 -0.00142 1.56937 A3 1.57080 0.00328 0.00000 0.00209 0.00196 1.57275 A4 1.57080 0.00258 0.00000 0.00164 0.00145 1.57225 A5 1.57080 -0.00359 0.00000 -0.00228 -0.00227 1.56852 A6 1.57080 -0.08881 0.00000 -0.04556 -0.04556 1.52523 A7 1.57080 -0.05679 0.00000 -0.02914 -0.02914 1.54166 A8 1.57080 -0.00234 0.00000 -0.00149 -0.00147 1.56933 A9 1.57080 0.00403 0.00000 0.00256 0.00244 1.57323 A10 1.57080 0.00204 0.00000 0.00130 0.00109 1.57189 A11 1.57080 -0.08270 0.00000 -0.04243 -0.04243 1.52837 A12 1.57080 0.22829 0.00000 0.11713 0.11713 1.68792 A13 1.91063 0.02423 0.00000 0.01180 0.01116 1.92179 A14 1.91063 0.19178 0.00000 0.09964 0.09829 2.00892 A15 1.91063 0.02441 0.00000 0.01191 0.01127 1.92190 A16 1.91063 -0.09804 0.00000 -0.04908 -0.05033 1.86030 A17 1.91063 -0.04465 0.00000 -0.02540 -0.02522 1.88542 A18 1.91063 -0.09773 0.00000 -0.04887 -0.05014 1.86049 A19 1.91063 0.07459 0.00000 0.03907 0.03831 1.94894 A20 1.91063 0.03890 0.00000 0.01835 0.01814 1.92877 A21 1.91063 0.07397 0.00000 0.03876 0.03800 1.94864 A22 1.91063 -0.06997 0.00000 -0.03753 -0.03772 1.87292 A23 1.91063 -0.04802 0.00000 -0.02141 -0.02262 1.88801 A24 1.91063 -0.06946 0.00000 -0.03724 -0.03743 1.87321 A25 3.14159 0.00375 0.00000 0.00258 0.00258 3.14417 A26 3.14159 0.00525 0.00000 0.00361 0.00361 3.14521 A27 3.14159 0.00374 0.00000 0.00257 0.00257 3.14417 A28 3.14159 0.00257 0.00000 0.00177 0.00177 3.14336 A29 3.14159 0.00227 0.00000 0.00156 0.00156 3.14316 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A31 3.14159 -0.00226 0.00000 -0.00156 -0.00156 3.14004 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.52360 0.01011 0.00000 0.00682 0.00704 0.53063 D2 -1.57080 -0.00210 0.00000 -0.00131 -0.00138 -1.57217 D3 2.61799 -0.01479 0.00000 -0.00977 -0.01012 2.60788 D4 -2.61799 0.01473 0.00000 0.00976 0.01012 -2.60788 D5 1.57080 0.00252 0.00000 0.00163 0.00170 1.57250 D6 -0.52360 -0.01016 0.00000 -0.00683 -0.00704 -0.53063 D7 -1.04720 0.01239 0.00000 0.00827 0.00854 -1.03865 D8 3.14159 0.00018 0.00000 0.00013 0.00013 -3.14146 D9 1.04720 -0.01251 0.00000 -0.00832 -0.00861 1.03859 D10 2.09440 0.01269 0.00000 0.00846 0.00873 2.10312 D11 0.00000 0.00048 0.00000 0.00032 0.00032 0.00032 D12 -2.09440 -0.01221 0.00000 -0.00813 -0.00842 -2.10282 D13 2.61605 0.01988 0.00000 0.01316 0.01340 2.62945 D14 -1.57274 0.00368 0.00000 0.00236 0.00240 -1.57033 D15 0.52166 -0.01228 0.00000 -0.00827 -0.00843 0.51323 D16 -2.09633 0.01616 0.00000 0.01079 0.01098 -2.08535 D17 -0.00194 -0.00005 0.00000 -0.00002 -0.00002 -0.00195 D18 2.09246 -0.01600 0.00000 -0.01065 -0.01085 2.08161 D19 -0.52554 0.01257 0.00000 0.00851 0.00867 -0.51686 D20 1.56886 -0.00364 0.00000 -0.00229 -0.00232 1.56653 D21 -2.61993 -0.01959 0.00000 -0.01292 -0.01315 -2.63309 D22 1.04526 0.01660 0.00000 0.01107 0.01126 1.05652 D23 3.13965 0.00040 0.00000 0.00027 0.00026 3.13991 D24 -1.04914 -0.01556 0.00000 -0.01037 -0.01057 -1.05971 Item Value Threshold Converged? Maximum Force 0.228552 0.002500 NO RMS Force 0.086275 0.001667 NO Maximum Displacement 0.695211 0.010000 NO RMS Displacement 0.150499 0.006667 NO Predicted change in Energy=-1.878501D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986361 -0.107706 -0.029310 2 6 0 -0.077154 -0.104665 -0.024796 3 6 0 1.986068 -0.044090 2.031500 4 6 0 4.049873 -0.104921 -0.024408 5 6 0 1.986530 1.953608 0.000998 6 8 0 1.985904 -0.004885 3.168322 7 8 0 5.187409 -0.102222 -0.018705 8 8 0 1.986625 3.091147 0.019738 9 8 0 -1.214689 -0.101819 -0.019302 10 15 0 1.986019 0.027904 -2.400470 11 15 0 1.986626 -2.472529 0.112742 12 17 0 0.302477 1.058526 -3.057813 13 17 0 1.985478 -1.800120 -3.387889 14 17 0 3.669401 1.058335 -3.058513 15 17 0 3.670938 -3.296571 -0.791339 16 17 0 1.990232 -3.082958 2.100294 17 17 0 0.299019 -3.296016 -0.785650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.063522 0.000000 3 C 2.061792 2.913573 0.000000 4 C 2.063520 4.127028 2.913717 0.000000 5 C 2.061537 2.914780 2.848462 2.914717 0.000000 6 O 3.199285 3.802916 1.137498 3.803091 3.723928 7 O 3.201071 5.264568 3.802013 1.137553 3.804268 8 O 3.199230 3.804521 3.725171 3.804444 1.137693 9 O 3.201071 1.137552 3.801838 5.264566 3.804339 10 P 2.375034 3.149299 4.432554 3.150049 3.078211 11 P 2.369085 3.144024 3.094988 3.143464 4.427548 12 Cl 3.656144 3.270524 5.472782 4.959651 3.604654 13 Cl 3.760893 4.294114 5.696790 4.295165 5.057177 14 Cl 3.656275 4.959101 5.473315 3.271654 3.604744 15 Cl 3.686101 4.982374 4.624482 3.304301 5.570405 16 Cl 3.658873 4.202419 3.039650 4.198236 5.456561 17 Cl 3.685715 3.302292 4.621417 4.983120 5.570015 6 7 8 9 10 6 O 0.000000 7 O 4.518435 0.000000 8 O 4.415767 4.521516 0.000000 9 O 4.518201 6.402099 4.521612 0.000000 10 P 5.568889 3.992322 3.903955 3.991407 0.000000 11 P 3.927574 3.985052 5.564453 3.985740 3.545194 12 Cl 6.536783 5.869078 4.054531 3.588976 2.080528 13 Cl 6.797557 4.948396 5.961243 4.946987 2.077660 14 Cl 6.537437 3.590498 4.054588 5.868313 2.080525 15 Cl 5.417883 3.619463 6.655651 5.888279 4.059604 16 Cl 3.258104 4.857662 6.515237 4.863271 5.471230 17 Cl 5.413966 5.889387 6.655263 3.616836 4.062273 11 12 13 14 15 11 P 0.000000 12 Cl 5.035586 0.000000 13 Cl 3.564625 3.333661 0.000000 14 Cl 5.035434 3.366924 3.333895 0.000000 15 Cl 2.081661 5.954015 3.438344 4.909713 0.000000 16 Cl 2.079183 6.826894 5.636120 6.825190 3.351409 17 Cl 2.081648 4.911698 3.442890 5.956992 3.371923 16 17 16 Cl 0.000000 17 Cl 3.351756 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 0.017224 0.881107 -0.000010 2 6 0 0.017730 0.886330 2.063505 3 6 0 1.447611 2.366024 0.000775 4 6 0 0.019387 0.886632 -2.063522 5 6 0 -1.400828 2.377457 -0.000514 6 8 0 2.233795 3.188104 0.001211 7 8 0 0.021914 0.892605 -3.201057 8 8 0 -2.181940 3.204627 -0.000793 9 8 0 0.019344 0.892144 3.201041 10 15 0 -1.774416 -0.678000 -0.000270 11 15 0 1.770614 -0.712063 0.000152 12 17 0 -2.965180 -0.399649 1.682940 13 17 0 -1.204265 -2.675898 0.000334 14 17 0 -2.964569 -0.400099 -1.683984 15 17 0 1.699656 -1.933164 -1.684244 16 17 0 3.619368 0.239306 -0.002868 17 17 0 1.702360 -1.928969 1.687676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2573925 0.1980118 0.1765979 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1042.1757710559 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. 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= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. 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. SCF Done: E(RB3LYP) = -617.258524732 A.U. after 13 cycles Convg = 0.7167D-08 -V/T = 2.2311 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000011448 0.043033459 0.040422653 2 6 0.141226870 -0.000758745 -0.000486740 3 6 0.000028856 -0.003990931 -0.147654246 4 6 -0.141237639 -0.000742739 -0.000532230 5 6 -0.000023820 -0.149335937 -0.005687540 6 8 -0.000029197 0.008924695 0.151155237 7 8 0.151554843 0.001515972 0.002219033 8 8 0.000017025 0.152624231 0.004887344 9 8 -0.151547782 0.001537929 0.002194738 10 15 0.000054106 -0.022605013 0.149550644 11 15 -0.000016725 0.144557527 -0.014410617 12 17 -0.098486789 0.064187668 -0.058553411 13 17 -0.000062245 -0.103373063 -0.081570730 14 17 0.098476403 0.064172563 -0.058590443 15 17 0.099347318 -0.070191712 -0.049527378 16 17 0.000213243 -0.059373709 0.115825864 17 17 -0.099525915 -0.070182195 -0.049242180 ------------------------------------------------------------------- Cartesian Forces: Max 0.152624231 RMS 0.080072437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.152684783 RMS 0.055015783 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-01 DEPred=-1.88D-01 R= 7.92D-01 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0733D-01 Trust test= 7.92D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.23931846 RMS(Int)= 0.01663523 Iteration 2 RMS(Cart)= 0.07144818 RMS(Int)= 0.00221528 Iteration 3 RMS(Cart)= 0.00182587 RMS(Int)= 0.00183515 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00183515 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00183515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89949 0.01033 0.01331 0.00000 0.01331 3.91280 R2 3.89622 0.00365 0.00677 0.00000 0.00677 3.90299 R3 3.89949 0.01032 0.01330 0.00000 0.01330 3.91279 R4 3.89574 0.00328 0.00581 0.00000 0.00581 3.90155 R5 4.48816 0.04922 0.13241 0.00000 0.13241 4.62058 R6 4.47692 0.05525 0.10993 0.00000 0.10993 4.58685 R7 2.14966 0.15156 0.08372 0.00000 0.08372 2.23338 R8 2.14956 0.15137 0.08352 0.00000 0.08352 2.23308 R9 2.14966 0.15157 0.08373 0.00000 0.08373 2.23339 R10 2.14993 0.15268 0.08426 0.00000 0.08426 2.23419 R11 3.93163 0.12999 0.15317 0.00000 0.15317 4.08480 R12 3.92621 0.12972 0.14233 0.00000 0.14233 4.06854 R13 3.93162 0.12999 0.15316 0.00000 0.15316 4.08478 R14 3.93377 0.12968 0.15746 0.00000 0.15746 4.09123 R15 3.92909 0.12816 0.14809 0.00000 0.14809 4.07717 R16 3.93374 0.12970 0.15740 0.00000 0.15740 4.09115 A1 1.56842 -0.00194 -0.00475 0.00000 -0.00472 1.56370 A2 1.56937 -0.00100 -0.00285 0.00000 -0.00273 1.56664 A3 1.57275 0.00180 0.00391 0.00000 0.00313 1.57588 A4 1.57225 0.00089 0.00290 0.00000 0.00182 1.57407 A5 1.56852 -0.00191 -0.00455 0.00000 -0.00453 1.56399 A6 1.52523 -0.01212 -0.09112 0.00000 -0.09112 1.43411 A7 1.54166 0.01472 -0.05827 0.00000 -0.05827 1.48339 A8 1.56933 -0.00100 -0.00293 0.00000 -0.00278 1.56655 A9 1.57323 0.00181 0.00488 0.00000 0.00418 1.57741 A10 1.57189 0.00084 0.00219 0.00000 0.00097 1.57286 A11 1.52837 -0.01040 -0.08485 0.00000 -0.08485 1.44352 A12 1.68792 0.00780 0.23425 0.00000 0.23424 1.92216 A13 1.92179 0.03139 0.02232 0.00000 0.01896 1.94075 A14 2.00892 0.04542 0.19658 0.00000 0.18972 2.19864 A15 1.92190 0.03137 0.02253 0.00000 0.01910 1.94100 A16 1.86030 -0.04055 -0.10066 0.00000 -0.10644 1.75386 A17 1.88542 -0.03593 -0.05044 0.00000 -0.04896 1.83646 A18 1.86049 -0.04053 -0.10028 0.00000 -0.10615 1.75435 A19 1.94894 0.03736 0.07661 0.00000 0.07230 2.02124 A20 1.92877 0.04355 0.03628 0.00000 0.03553 1.96430 A21 1.94864 0.03741 0.07601 0.00000 0.07170 2.02033 A22 1.87292 -0.04328 -0.07544 0.00000 -0.07609 1.79682 A23 1.88801 -0.03940 -0.04524 0.00000 -0.05150 1.83652 A24 1.87321 -0.04326 -0.07486 0.00000 -0.07551 1.79770 A25 3.14417 0.00299 0.00516 0.00000 0.00516 3.14933 A26 3.14521 0.00799 0.00723 0.00000 0.00723 3.15243 A27 3.14417 0.00299 0.00515 0.00000 0.00515 3.14931 A28 3.14336 0.00508 0.00354 0.00000 0.00354 3.14690 A29 3.14316 0.00201 0.00313 0.00000 0.00313 3.14628 A30 3.14160 0.00001 0.00001 0.00000 0.00001 3.14160 A31 3.14004 -0.00201 -0.00311 0.00000 -0.00311 3.13692 A32 3.14159 0.00001 0.00000 0.00000 0.00000 3.14160 D1 0.53063 0.00154 0.01407 0.00000 0.01498 0.54562 D2 -1.57217 -0.00109 -0.00275 0.00000 -0.00307 -1.57524 D3 2.60788 -0.00374 -0.02023 0.00000 -0.02181 2.58606 D4 -2.60788 0.00374 0.02023 0.00000 0.02187 -2.58600 D5 1.57250 0.00112 0.00341 0.00000 0.00382 1.57632 D6 -0.53063 -0.00154 -0.01407 0.00000 -0.01493 -0.54556 D7 -1.03865 0.00264 0.01709 0.00000 0.01832 -1.02034 D8 -3.14146 0.00001 0.00027 0.00000 0.00027 -3.14119 D9 1.03859 -0.00264 -0.01721 0.00000 -0.01848 1.02011 D10 2.10312 0.00266 0.01746 0.00000 0.01864 2.12176 D11 0.00032 0.00004 0.00063 0.00000 0.00059 0.00090 D12 -2.10282 -0.00262 -0.01685 0.00000 -0.01816 -2.12098 D13 2.62945 0.00298 0.02680 0.00000 0.02791 2.65737 D14 -1.57033 0.00193 0.00480 0.00000 0.00495 -1.56538 D15 0.51323 0.00092 -0.01686 0.00000 -0.01768 0.49556 D16 -2.08535 0.00104 0.02196 0.00000 0.02293 -2.06243 D17 -0.00195 -0.00001 -0.00003 0.00000 -0.00004 -0.00199 D18 2.08161 -0.00102 -0.02169 0.00000 -0.02266 2.05895 D19 -0.51686 -0.00088 0.01735 0.00000 0.01822 -0.49865 D20 1.56653 -0.00193 -0.00465 0.00000 -0.00474 1.56179 D21 -2.63309 -0.00294 -0.02631 0.00000 -0.02737 -2.66046 D22 1.05652 0.00106 0.02252 0.00000 0.02344 1.07995 D23 3.13991 0.00000 0.00052 0.00000 0.00048 3.14039 D24 -1.05971 -0.00101 -0.02114 0.00000 -0.02215 -1.08186 Item Value Threshold Converged? Maximum Force 0.152685 0.002500 NO RMS Force 0.055016 0.001667 NO Maximum Displacement 1.264579 0.010000 NO RMS Displacement 0.303051 0.006667 NO Predicted change in Energy=-3.462863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986489 -0.205825 -0.106291 2 6 0 -0.084019 -0.197262 -0.093224 3 6 0 1.985623 -0.011511 1.949923 4 6 0 4.056986 -0.198137 -0.091985 5 6 0 1.986991 1.856926 -0.018651 6 8 0 1.985115 0.112409 3.125102 7 8 0 5.238690 -0.191182 -0.074114 8 8 0 1.987285 3.037858 0.037807 9 8 0 -1.265726 -0.189788 -0.076040 10 15 0 1.985427 0.207209 -2.516256 11 15 0 1.987322 -2.593155 0.332144 12 17 0 0.267765 1.378651 -3.107697 13 17 0 1.983661 -1.296518 -4.057076 14 17 0 3.702631 1.378247 -3.109793 15 17 0 3.706262 -3.685677 -0.401882 16 17 0 1.990673 -3.046877 2.441442 17 17 0 0.265943 -3.684352 -0.398007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.070567 0.000000 3 C 2.065375 2.914167 0.000000 4 C 2.070561 4.141005 2.914577 0.000000 5 C 2.064612 2.917933 2.714101 2.917797 0.000000 6 O 3.247026 3.838598 1.181695 3.839106 3.595348 7 O 3.252393 5.322747 3.835551 1.181860 3.843354 8 O 3.246882 3.843627 3.599283 3.843458 1.182280 9 O 3.252396 1.181856 3.835046 5.322743 3.843502 10 P 2.445103 3.212054 4.471531 3.214460 2.993260 11 P 2.427255 3.195573 3.046652 3.193666 4.463886 12 Cl 3.804341 3.419694 5.519339 5.093032 3.567449 13 Cl 4.098575 4.603888 6.142904 4.607283 5.123778 14 Cl 3.804662 5.091231 5.520894 3.423116 3.567592 15 Cl 3.892860 5.160478 4.689464 3.518803 5.815772 16 Cl 3.816089 4.341564 3.074908 4.336268 5.486288 17 Cl 3.891725 3.517835 4.686132 5.159394 5.814781 6 7 8 9 10 6 O 0.000000 7 O 4.573063 0.000000 8 O 4.253193 4.583760 0.000000 9 O 4.572374 6.504417 4.583966 0.000000 10 P 5.642155 4.087358 3.812586 4.084393 0.000000 11 P 3.888533 4.062748 5.638700 4.065108 3.994425 12 Cl 6.587902 6.031343 3.950179 3.741997 2.161583 13 Cl 7.319068 5.261270 5.962792 5.256616 2.152980 14 Cl 6.589850 3.746723 3.950203 6.028845 2.161575 15 Cl 5.461448 3.829787 6.953713 6.086713 4.752516 16 Cl 3.232415 5.003262 6.542283 5.010470 5.930251 17 Cl 5.457403 6.085668 6.952773 3.829053 4.752668 11 12 13 14 15 11 P 0.000000 12 Cl 5.528528 0.000000 13 Cl 4.576738 3.316948 0.000000 14 Cl 5.528223 3.434866 3.317615 0.000000 15 Cl 2.164984 6.692691 4.694239 5.742484 0.000000 16 Cl 2.157548 7.303879 6.730122 7.302653 3.381687 17 Cl 2.164942 5.742510 4.694794 6.692871 3.440321 16 17 16 Cl 0.000000 17 Cl 3.382831 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 0.037576 0.747815 0.000038 2 6 0 0.039561 0.762468 2.070552 3 6 0 1.391438 2.307567 0.002349 4 6 0 0.044184 0.763814 -2.070450 5 6 0 -1.322653 2.301005 -0.001068 6 8 0 2.156325 3.208316 0.003678 7 8 0 0.053207 0.781502 -3.252143 8 8 0 -2.096841 3.194547 -0.001703 9 8 0 0.045947 0.779416 3.252270 10 15 0 -1.991451 -0.616582 -0.000801 11 15 0 2.002514 -0.677173 0.000301 12 17 0 -3.229235 -0.177533 1.716048 13 17 0 -2.068632 -2.768177 0.000324 14 17 0 -3.227883 -0.178339 -1.718818 15 17 0 2.226661 -1.973910 -1.718823 16 17 0 3.842048 0.450270 -0.001357 17 17 0 2.225956 -1.971210 1.721497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2561032 0.1666725 0.1533044 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1010.3318003428 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5147. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. 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. SCF Done: E(RB3LYP) = -617.406426143 A.U. after 15 cycles Convg = 0.3848D-08 -V/T = 2.2336 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5147. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000002417 0.041573556 0.037164649 2 6 0.019934230 -0.002446703 -0.002586032 3 6 0.000034426 -0.008197020 -0.029902354 4 6 -0.019934525 -0.002392482 -0.002648591 5 6 -0.000026986 -0.029734334 -0.010341010 6 8 -0.000026887 0.008710756 0.028620258 7 8 0.028337164 0.001117157 0.001546889 8 8 0.000016455 0.029480800 0.005827512 9 8 -0.028336866 0.001129151 0.001534190 10 15 0.000113951 -0.042256438 0.102670502 11 15 -0.000050583 0.096320432 -0.036613636 12 17 -0.060958404 0.047151947 -0.029197119 13 17 -0.000064262 -0.058407549 -0.066320422 14 17 0.060948982 0.047130351 -0.029275277 15 17 0.061421213 -0.049470999 -0.023804281 16 17 0.000115844 -0.030233871 0.076973690 17 17 -0.061526170 -0.049474755 -0.023648968 ------------------------------------------------------------------- Cartesian Forces: Max 0.102670502 RMS 0.038104933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.088259119 RMS 0.027205479 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.197 exceeds DXMaxT= 0.505 scaled by 0.843 Quartic linear search produced a step of 1.68561. Iteration 1 RMS(Cart)= 0.30558207 RMS(Int)= 0.04094185 Iteration 2 RMS(Cart)= 0.21237691 RMS(Int)= 0.01303535 Iteration 3 RMS(Cart)= 0.02262366 RMS(Int)= 0.00389517 Iteration 4 RMS(Cart)= 0.00023390 RMS(Int)= 0.00389387 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00389387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91280 0.00839 0.02244 0.00000 0.02244 3.93524 R2 3.90299 -0.00123 0.01141 0.00000 0.01141 3.91441 R3 3.91279 0.00839 0.02243 0.00000 0.02243 3.93522 R4 3.90155 -0.00044 0.00979 0.00000 0.00979 3.91135 R5 4.62058 0.02073 0.22319 0.00000 0.22319 4.84377 R6 4.58685 0.03104 0.18529 0.00000 0.18529 4.77214 R7 2.23338 0.02836 0.14112 0.00000 0.14112 2.37451 R8 2.23308 0.02938 0.14078 0.00000 0.14078 2.37386 R9 2.23339 0.02836 0.14113 0.00000 0.14113 2.37452 R10 2.23419 0.02973 0.14202 0.00000 0.14202 2.37621 R11 4.08480 0.08198 0.25819 0.00000 0.25819 4.34299 R12 4.06854 0.08826 0.23992 0.00000 0.23992 4.30846 R13 4.08478 0.08199 0.25817 0.00000 0.25817 4.34296 R14 4.09123 0.08180 0.26541 0.00000 0.26541 4.35664 R15 4.07717 0.08161 0.24962 0.00000 0.24962 4.32680 R16 4.09115 0.08183 0.26532 0.00000 0.26532 4.35647 A1 1.56370 0.00029 -0.00795 0.00000 -0.00787 1.55583 A2 1.56664 0.00062 -0.00461 0.00000 -0.00444 1.56220 A3 1.57588 0.00000 0.00528 0.00000 0.00321 1.57910 A4 1.57407 -0.00033 0.00306 0.00000 0.00001 1.57407 A5 1.56399 0.00032 -0.00764 0.00000 -0.00763 1.55636 A6 1.43411 0.01303 -0.15359 0.00000 -0.15357 1.28054 A7 1.48339 0.02817 -0.09822 0.00000 -0.09820 1.38519 A8 1.56655 0.00061 -0.00469 0.00000 -0.00439 1.56216 A9 1.57741 -0.00015 0.00704 0.00000 0.00509 1.58250 A10 1.57286 -0.00019 0.00163 0.00000 -0.00172 1.57114 A11 1.44352 0.00533 -0.14302 0.00000 -0.14299 1.30053 A12 1.92216 -0.04653 0.39483 0.00000 0.39476 2.31692 A13 1.94075 0.01417 0.03195 0.00000 0.02482 1.96558 A14 2.19864 0.00464 0.31979 0.00000 0.30594 2.50458 A15 1.94100 0.01416 0.03220 0.00000 0.02488 1.96588 A16 1.75386 -0.01166 -0.17942 0.00000 -0.19017 1.56369 A17 1.83646 -0.01723 -0.08252 0.00000 -0.07816 1.75830 A18 1.75435 -0.01167 -0.17892 0.00000 -0.18989 1.56446 A19 2.02124 0.01468 0.12187 0.00000 0.11107 2.13231 A20 1.96430 0.02734 0.05988 0.00000 0.05947 2.02377 A21 2.02033 0.01481 0.12085 0.00000 0.11005 2.13038 A22 1.79682 -0.02343 -0.12826 0.00000 -0.12858 1.66824 A23 1.83652 -0.01948 -0.08680 0.00000 -0.10114 1.73538 A24 1.79770 -0.02349 -0.12728 0.00000 -0.12760 1.67010 A25 3.14933 0.00210 0.00869 0.00000 0.00869 3.15802 A26 3.15243 0.01265 0.01218 0.00000 0.01218 3.16461 A27 3.14931 0.00209 0.00868 0.00000 0.00868 3.15799 A28 3.14690 0.00985 0.00597 0.00000 0.00597 3.15287 A29 3.14628 0.00191 0.00527 0.00000 0.00527 3.15156 A30 3.14160 0.00002 0.00001 0.00000 0.00001 3.14161 A31 3.13692 -0.00190 -0.00525 0.00000 -0.00525 3.13167 A32 3.14160 0.00001 0.00000 0.00000 0.00000 3.14160 D1 0.54562 0.00245 0.02526 0.00000 0.02655 0.57217 D2 -1.57524 0.00066 -0.00517 0.00000 -0.00596 -1.58120 D3 2.58606 -0.00111 -0.03677 0.00000 -0.03971 2.54636 D4 -2.58600 0.00112 0.03687 0.00000 0.04001 -2.54599 D5 1.57632 -0.00067 0.00644 0.00000 0.00750 1.58382 D6 -0.54556 -0.00243 -0.02516 0.00000 -0.02625 -0.57181 D7 -1.02034 0.00179 0.03088 0.00000 0.03293 -0.98740 D8 -3.14119 0.00000 0.00045 0.00000 0.00043 -3.14077 D9 1.02011 -0.00176 -0.03115 0.00000 -0.03332 0.98679 D10 2.12176 0.00177 0.03142 0.00000 0.03334 2.15510 D11 0.00090 -0.00002 0.00099 0.00000 0.00083 0.00174 D12 -2.12098 -0.00178 -0.03061 0.00000 -0.03292 -2.15389 D13 2.65737 -0.00102 0.04705 0.00000 0.04904 2.70641 D14 -1.56538 -0.00042 0.00835 0.00000 0.00835 -1.55703 D15 0.49556 0.00019 -0.02979 0.00000 -0.03177 0.46378 D16 -2.06243 -0.00059 0.03864 0.00000 0.04061 -2.02182 D17 -0.00199 0.00001 -0.00006 0.00000 -0.00008 -0.00207 D18 2.05895 0.00062 -0.03820 0.00000 -0.04021 2.01874 D19 -0.49865 -0.00018 0.03071 0.00000 0.03287 -0.46578 D20 1.56179 0.00042 -0.00800 0.00000 -0.00782 1.55397 D21 -2.66046 0.00103 -0.04614 0.00000 -0.04795 -2.70840 D22 1.07995 -0.00064 0.03951 0.00000 0.04133 1.12128 D23 3.14039 -0.00004 0.00080 0.00000 0.00064 3.14103 D24 -1.08186 0.00057 -0.03734 0.00000 -0.03949 -1.12134 Item Value Threshold Converged? Maximum Force 0.088259 0.002500 NO RMS Force 0.027205 0.001667 NO Maximum Displacement 2.137037 0.010000 NO RMS Displacement 0.509618 0.006667 NO Predicted change in Energy=-3.412338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986686 -0.427356 -0.291699 2 6 0 -0.095518 -0.410691 -0.265051 3 6 0 1.985009 -0.006937 1.736602 4 6 0 4.068856 -0.412824 -0.262287 5 6 0 1.987658 1.634813 -0.114180 6 8 0 1.983948 0.276266 2.960456 7 8 0 5.324707 -0.402363 -0.221897 8 8 0 1.988269 2.886320 0.007784 9 8 0 -1.351400 -0.398901 -0.226274 10 15 0 1.984370 0.466330 -2.694069 11 15 0 1.988557 -2.763050 0.668357 12 17 0 0.213890 1.870460 -3.113102 13 17 0 1.980596 -0.165646 -4.884666 14 17 0 3.754022 1.870221 -3.117287 15 17 0 3.746579 -4.219979 0.349384 16 17 0 1.991584 -2.907186 2.953456 17 17 0 0.229307 -4.218462 0.349875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.082442 0.000000 3 C 2.071415 2.915172 0.000000 4 C 2.082428 4.164375 2.915943 0.000000 5 C 2.069796 2.923435 2.474015 2.923378 0.000000 6 O 3.327402 3.898716 1.256194 3.899712 3.361406 7 O 3.338844 5.420403 3.891743 1.256544 3.911213 8 O 3.327182 3.909845 3.370424 3.909748 1.257436 9 O 3.338849 1.256536 3.890777 5.420393 3.911249 10 P 2.563213 3.315905 4.455876 3.321378 2.832170 11 P 2.525308 3.278447 2.955895 3.273729 4.466942 12 Cl 4.047602 3.662073 5.493734 5.310489 3.492179 13 Cl 4.600421 5.070615 6.623171 5.078219 5.098945 14 Cl 4.047997 5.306295 5.496669 3.669120 3.492006 15 Cl 4.229917 5.445174 4.772549 3.869422 6.130847 16 Cl 4.084191 4.576819 3.145190 4.569235 5.480891 17 Cl 4.227586 3.870758 4.768903 5.440566 6.129272 6 7 8 9 10 6 O 0.000000 7 O 4.663537 0.000000 8 O 3.940897 4.690417 0.000000 9 O 4.662151 6.676109 4.690507 0.000000 10 P 5.657718 4.245481 3.627172 4.238631 0.000000 11 P 3.806728 4.182737 5.687859 4.188661 4.662062 12 Cl 6.524007 6.296447 3.730996 3.991730 2.298210 13 Cl 7.857559 5.742867 5.766336 5.732122 2.279940 14 Cl 6.527849 4.001872 3.730471 6.290644 2.298193 15 Cl 5.490062 4.170256 7.328562 6.396984 5.859135 16 Cl 3.183469 5.240870 6.499362 5.251449 6.578388 17 Cl 5.486025 6.391606 7.327271 4.173683 5.856032 11 12 13 14 15 11 P 0.000000 12 Cl 6.238453 0.000000 13 Cl 6.130468 3.225743 0.000000 14 Cl 6.238203 3.540134 3.226983 0.000000 15 Cl 2.305434 7.846155 6.852122 7.007738 0.000000 16 Cl 2.289642 7.923965 8.303753 7.923618 3.403620 17 Cl 2.305345 7.004814 6.847828 7.843270 3.517273 16 17 16 Cl 0.000000 17 Cl 3.406420 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 -0.048625 0.423924 -0.000888 2 6 0 -0.053615 0.448403 -2.083180 3 6 0 -1.218378 2.133419 -0.008988 4 6 0 -0.062389 0.460798 2.081167 5 6 0 1.253580 2.032747 -0.002900 6 8 0 -1.903716 3.186182 -0.013959 7 8 0 -0.085833 0.499968 3.336882 8 8 0 2.033621 3.018993 -0.004141 9 8 0 -0.071777 0.480165 -3.339183 10 15 0 2.301958 -0.598234 0.002738 11 15 0 -2.360101 -0.593059 0.000974 12 17 0 3.579866 0.117684 -1.768189 13 17 0 3.441932 -2.572714 0.006113 14 17 0 3.578207 0.124825 1.771937 15 17 0 -3.142902 -1.858853 1.761659 16 17 0 -4.106387 0.887795 -0.002497 17 17 0 -3.137726 -1.867567 -1.755599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712208 0.1268719 0.1246350 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 972.1133913888 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5051. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102916. 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 2 forward-backward iterations SCF Done: E(RB3LYP) = -617.443030885 A.U. after 20 cycles Convg = 0.7461D-08 -V/T = 2.2359 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5051. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000023908 0.056628298 0.051547078 2 6 -0.118449067 -0.003936845 -0.001521528 3 6 -0.000074110 0.008104961 0.101052820 4 6 0.118451775 -0.003959169 -0.001453849 5 6 0.000057575 0.104844341 -0.008098690 6 8 0.000076233 -0.016984058 -0.108607889 7 8 -0.113487954 0.000163259 -0.002727686 8 8 -0.000046200 -0.109709403 -0.003094473 9 8 0.113489973 0.000043262 -0.002578957 10 15 0.000106307 -0.031575046 0.023565113 11 15 -0.000053975 0.017223375 -0.030013034 12 17 -0.021591626 0.019673363 0.002252889 13 17 -0.000046498 -0.021459970 -0.041686534 14 17 0.021598588 0.019655122 0.002165420 15 17 0.023084280 -0.017599607 -0.004110515 16 17 0.000002712 -0.003513623 0.027338735 17 17 -0.023094105 -0.017598259 -0.004028900 ------------------------------------------------------------------- Cartesian Forces: Max 0.118451775 RMS 0.047349692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.113511693 RMS 0.030150257 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02270 0.03966 0.04072 Eigenvalues --- 0.05421 0.05439 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05457 0.05928 Eigenvalues --- 0.06230 0.10620 0.12042 0.12721 0.14157 Eigenvalues --- 0.15439 0.15471 0.15471 0.15487 0.16831 Eigenvalues --- 0.17894 0.21490 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25003 0.25974 Eigenvalues --- 0.30244 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.31370 1.45299 1.62060 1.62060 1.62075 RFO step: Lambda=-7.32500940D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.34162. Iteration 1 RMS(Cart)= 0.22682830 RMS(Int)= 0.02579520 Iteration 2 RMS(Cart)= 0.15193811 RMS(Int)= 0.00445703 Iteration 3 RMS(Cart)= 0.00682586 RMS(Int)= 0.00085946 Iteration 4 RMS(Cart)= 0.00000636 RMS(Int)= 0.00085946 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93524 0.00487 -0.00767 0.02469 0.01702 3.95226 R2 3.91441 -0.00920 -0.00390 -0.02914 -0.03304 3.88137 R3 3.93522 0.00488 -0.00766 0.02470 0.01703 3.95225 R4 3.91135 -0.00581 -0.00335 -0.01813 -0.02147 3.88987 R5 4.84377 0.00807 -0.07625 0.03678 -0.03946 4.80431 R6 4.77214 0.01576 -0.06330 0.08056 0.01727 4.78941 R7 2.37451 -0.11351 -0.04821 -0.04658 -0.09479 2.27972 R8 2.37386 -0.10964 -0.04809 -0.04487 -0.09296 2.28090 R9 2.37452 -0.11351 -0.04821 -0.04658 -0.09479 2.27973 R10 2.37621 -0.10949 -0.04852 -0.04481 -0.09333 2.28288 R11 4.34299 0.02825 -0.08820 0.10427 0.01607 4.35906 R12 4.30846 0.04600 -0.08196 0.14212 0.06016 4.36862 R13 4.34296 0.02824 -0.08820 0.10427 0.01608 4.35903 R14 4.35664 0.02930 -0.09067 0.10533 0.01466 4.37130 R15 4.32680 0.02750 -0.08527 0.10334 0.01806 4.34486 R16 4.35647 0.02929 -0.09064 0.10536 0.01472 4.37119 A1 1.55583 0.00260 0.00269 0.01410 0.01681 1.57264 A2 1.56220 0.00208 0.00152 0.01243 0.01355 1.57574 A3 1.57910 -0.00110 -0.00110 -0.00593 -0.00969 1.56941 A4 1.57407 -0.00014 0.00000 -0.00378 -0.00702 1.56706 A5 1.55636 0.00266 0.00261 0.01413 0.01670 1.57306 A6 1.28054 0.03454 0.05246 0.09631 0.14876 1.42931 A7 1.38519 0.02532 0.03355 0.08970 0.12324 1.50843 A8 1.56216 0.00201 0.00150 0.01235 0.01346 1.57562 A9 1.58250 -0.00136 -0.00174 -0.00689 -0.01126 1.57125 A10 1.57114 0.00015 0.00059 -0.00287 -0.00562 1.56552 A11 1.30053 0.01064 0.04885 0.03927 0.08812 1.38865 A12 2.31692 -0.07050 -0.13486 -0.22528 -0.36012 1.95680 A13 1.96558 -0.00963 -0.00848 -0.00977 -0.01756 1.94801 A14 2.50458 -0.01471 -0.10452 -0.04584 -0.14875 2.35584 A15 1.96588 -0.00954 -0.00850 -0.00968 -0.01749 1.94839 A16 1.56369 0.01909 0.06496 0.04505 0.11129 1.67498 A17 1.75830 0.00496 0.02670 -0.01544 0.01056 1.76886 A18 1.56446 0.01902 0.06487 0.04481 0.11096 1.67542 A19 2.13231 -0.00276 -0.03794 -0.00093 -0.03775 2.09456 A20 2.02377 0.00547 -0.02032 0.03688 0.01705 2.04083 A21 2.13038 -0.00259 -0.03759 -0.00041 -0.03689 2.09349 A22 1.66824 -0.00172 0.04392 -0.01720 0.02712 1.69536 A23 1.73538 0.00366 0.03455 -0.00868 0.02712 1.76250 A24 1.67010 -0.00184 0.04359 -0.01768 0.02629 1.69640 A25 3.15802 0.00112 -0.00297 0.01041 0.00744 3.16546 A26 3.16461 0.01883 -0.00416 0.12883 0.12466 3.28928 A27 3.15799 0.00111 -0.00296 0.01035 0.00739 3.16538 A28 3.15287 0.01798 -0.00204 0.11762 0.11558 3.26845 A29 3.15156 0.00247 -0.00180 0.01713 0.01533 3.16689 A30 3.14161 0.00002 0.00000 0.00015 0.00015 3.14175 A31 3.13167 -0.00246 0.00179 -0.01710 -0.01530 3.11637 A32 3.14160 0.00000 0.00000 0.00003 0.00003 3.14162 D1 0.57217 0.00554 -0.00907 0.03095 0.02090 0.59307 D2 -1.58120 0.00258 0.00204 0.01488 0.01626 -1.56494 D3 2.54636 -0.00034 0.01356 -0.00069 0.01253 2.55889 D4 -2.54599 0.00034 -0.01367 0.00065 -0.01263 -2.55863 D5 1.58382 -0.00262 -0.00256 -0.01542 -0.01728 1.56654 D6 -0.57181 -0.00554 0.00897 -0.03100 -0.02100 -0.59281 D7 -0.98740 0.00296 -0.01125 0.01596 0.00439 -0.98301 D8 -3.14077 0.00000 -0.00015 -0.00011 -0.00025 -3.14102 D9 0.98679 -0.00292 0.01138 -0.01568 -0.00398 0.98281 D10 2.15510 0.00295 -0.01139 0.01592 0.00417 2.15927 D11 0.00174 -0.00001 -0.00028 -0.00015 -0.00048 0.00126 D12 -2.15389 -0.00293 0.01125 -0.01572 -0.00420 -2.15810 D13 2.70641 -0.00308 -0.01675 -0.02412 -0.04045 2.66596 D14 -1.55703 -0.00279 -0.00285 -0.01547 -0.01777 -1.57480 D15 0.46378 -0.00255 0.01085 -0.00713 0.00441 0.46819 D16 -2.02182 -0.00025 -0.01387 -0.00851 -0.02253 -2.04434 D17 -0.00207 0.00004 0.00003 0.00015 0.00015 -0.00192 D18 2.01874 0.00028 0.01374 0.00849 0.02233 2.04107 D19 -0.46578 0.00251 -0.01123 0.00669 -0.00517 -0.47095 D20 1.55397 0.00280 0.00267 0.01534 0.01750 1.57147 D21 -2.70840 0.00304 0.01638 0.02368 0.03968 -2.66872 D22 1.12128 -0.00029 -0.01412 -0.00882 -0.02309 1.09819 D23 3.14103 0.00000 -0.00022 -0.00017 -0.00042 3.14061 D24 -1.12134 0.00024 0.01349 0.00817 0.02176 -1.09958 Item Value Threshold Converged? Maximum Force 0.113512 0.002500 NO RMS Force 0.030150 0.001667 NO Maximum Displacement 1.681238 0.010000 NO RMS Displacement 0.373340 0.006667 NO Predicted change in Energy=-5.256949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986511 -0.209913 -0.082080 2 6 0 -0.104911 -0.219672 -0.085700 3 6 0 1.985440 0.076839 1.951737 4 6 0 4.077925 -0.220583 -0.084253 5 6 0 1.987086 1.848518 -0.079155 6 8 0 1.984587 0.419383 3.109113 7 8 0 5.283848 -0.209370 -0.052911 8 8 0 1.987540 3.046639 0.075381 9 8 0 -1.310841 -0.207866 -0.055079 10 15 0 1.985136 0.254171 -2.581692 11 15 0 1.987741 -2.692603 0.427486 12 17 0 0.200513 1.578973 -3.198903 13 17 0 1.982692 -1.055319 -4.486824 14 17 0 3.769235 1.578297 -3.201814 15 17 0 3.771473 -4.008519 -0.233966 16 17 0 1.991046 -3.300538 2.644854 17 17 0 0.202100 -4.007421 -0.230794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.091449 0.000000 3 C 2.053933 2.934048 0.000000 4 C 2.091442 4.182836 2.934657 0.000000 5 C 2.058433 2.941752 2.695064 2.941566 0.000000 6 O 3.252649 3.870559 1.207002 3.871589 3.493921 7 O 3.297465 5.388869 3.870404 1.206382 3.886416 8 O 3.260357 3.882408 3.512894 3.882001 1.208047 9 O 3.297463 1.206376 3.869604 5.388860 3.886594 10 P 2.542329 3.289802 4.536896 3.292773 2.967261 11 P 2.534444 3.279930 3.161196 3.277442 4.569296 12 Cl 4.013040 3.608386 5.654332 5.289023 3.605180 13 Cl 4.485142 4.942296 6.537344 4.946657 5.278242 14 Cl 4.013545 5.286953 5.656447 3.612540 3.605562 15 Cl 4.199829 5.422518 4.965618 3.803259 6.124776 16 Cl 4.121669 4.619599 3.447770 4.614024 5.825205 17 Cl 4.198489 3.802939 4.962351 5.420667 6.123821 6 7 8 9 10 6 O 0.000000 7 O 4.612900 0.000000 8 O 4.013229 4.635051 0.000000 9 O 4.611442 6.594689 4.635530 0.000000 10 P 5.693202 4.182236 3.854598 4.178602 0.000000 11 P 4.107991 4.154702 5.750033 4.157815 4.211726 12 Cl 6.657224 6.239850 4.008546 3.919262 2.306714 13 Cl 7.737765 5.592212 6.135129 5.586224 2.311774 14 Cl 6.660019 3.924971 4.008800 6.236946 2.306702 15 Cl 5.828846 4.093115 7.283774 6.348770 5.183950 16 Cl 3.748785 5.260780 6.847544 5.268464 6.320821 17 Cl 5.824846 6.346731 7.282946 4.093468 5.183348 11 12 13 14 15 11 P 0.000000 12 Cl 5.881432 0.000000 13 Cl 5.179882 3.431384 0.000000 14 Cl 5.880998 3.568723 3.432043 0.000000 15 Cl 2.313192 7.263792 5.477949 6.326186 0.000000 16 Cl 2.299199 7.820815 7.476759 7.819752 3.458145 17 Cl 2.313135 6.325937 5.477153 7.263034 3.569375 16 17 16 Cl 0.000000 17 Cl 3.459677 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 -0.028351 0.770300 -0.000023 2 6 0 -0.030850 0.760301 -2.091447 3 6 0 -1.261087 2.413162 -0.002618 4 6 0 -0.036230 0.761774 2.091386 5 6 0 1.427438 2.225574 0.001463 6 8 0 -1.835563 3.474684 -0.004258 7 8 0 -0.051486 0.792202 3.297288 8 8 0 2.166891 3.180867 0.002325 9 8 0 -0.043035 0.790007 -3.297395 10 15 0 2.064996 -0.672383 0.000836 11 15 0 -2.146423 -0.621526 -0.000311 12 17 0 3.440589 -0.174702 -1.782696 13 17 0 2.482548 -2.946135 -0.000643 14 17 0 3.438997 -0.176309 1.786027 15 17 0 -2.613016 -2.018529 1.783373 16 17 0 -4.142394 0.519707 0.000924 17 17 0 -2.611309 -2.016440 -1.786001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2406294 0.1458106 0.1340603 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 975.3893405443 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102916. 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. SCF Done: E(RB3LYP) = -617.503912333 A.U. after 15 cycles Convg = 0.9786D-08 -V/T = 2.2359 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5071. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000003263 0.012256142 0.009320868 2 6 -0.030611919 0.000359750 0.001456728 3 6 0.000000556 0.007974768 0.021745963 4 6 0.030617040 0.000391278 0.001427957 5 6 -0.000000610 0.024879770 0.007108804 6 8 0.000012833 -0.008625035 -0.023015992 7 8 -0.027624831 -0.000323715 -0.000965844 8 8 -0.000004560 -0.026354295 -0.004648481 9 8 0.027620528 -0.000339870 -0.000948144 10 15 0.000055421 -0.022908027 0.029702396 11 15 -0.000040751 0.031801968 -0.016714859 12 17 -0.017493641 0.016171969 -0.007219871 13 17 -0.000020869 -0.016239574 -0.020300347 14 17 0.017501159 0.016166979 -0.007255118 15 17 0.017375176 -0.014396672 -0.006940124 16 17 0.000018027 -0.006390504 0.024128989 17 17 -0.017406822 -0.014424931 -0.006882925 ------------------------------------------------------------------- Cartesian Forces: Max 0.031801968 RMS 0.015669888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027662577 RMS 0.010386458 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.09D-02 DEPred=-5.26D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 5.57D-01 DXNew= 8.4853D-01 1.6708D+00 Trust test= 1.16D+00 RLast= 5.57D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03226 0.04531 0.05422 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05457 0.05715 0.06364 0.07304 Eigenvalues --- 0.07671 0.10715 0.12137 0.12577 0.13721 Eigenvalues --- 0.14192 0.15437 0.15465 0.15471 0.15481 Eigenvalues --- 0.16585 0.18139 0.23573 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25505 0.26205 Eigenvalues --- 0.28331 0.30378 0.30384 0.30384 0.30384 Eigenvalues --- 0.30931 1.32151 1.62053 1.62060 1.62074 RFO step: Lambda=-1.64466020D-02 EMin= 2.30000001D-03 Quartic linear search produced a step of 0.37990. Iteration 1 RMS(Cart)= 0.18540476 RMS(Int)= 0.00761139 Iteration 2 RMS(Cart)= 0.02579013 RMS(Int)= 0.00033666 Iteration 3 RMS(Cart)= 0.00018046 RMS(Int)= 0.00031276 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00031276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95226 0.00299 0.00647 0.01466 0.02113 3.97339 R2 3.88137 -0.00135 -0.01255 -0.00063 -0.01318 3.86819 R3 3.95225 0.00299 0.00647 0.01466 0.02113 3.97339 R4 3.88987 -0.00147 -0.00816 -0.00549 -0.01364 3.87623 R5 4.80431 0.00374 -0.01499 0.02043 0.00543 4.80974 R6 4.78941 0.00205 0.00656 -0.01278 -0.00622 4.78319 R7 2.27972 -0.02764 -0.03601 -0.00778 -0.04379 2.23593 R8 2.28090 -0.02452 -0.03531 -0.00553 -0.04085 2.24006 R9 2.27973 -0.02764 -0.03601 -0.00778 -0.04379 2.23594 R10 2.28288 -0.02673 -0.03546 -0.00736 -0.04282 2.24006 R11 4.35906 0.02475 0.00610 0.07901 0.08511 4.44417 R12 4.36862 0.02593 0.02285 0.07262 0.09548 4.46410 R13 4.35903 0.02477 0.00611 0.07906 0.08517 4.44420 R14 4.37130 0.02357 0.00557 0.07392 0.07949 4.45079 R15 4.34486 0.02496 0.00686 0.07987 0.08673 4.43159 R16 4.37119 0.02360 0.00559 0.07401 0.07960 4.45079 A1 1.57264 -0.00029 0.00639 -0.00926 -0.00286 1.56978 A2 1.57574 0.00005 0.00515 -0.00519 -0.00030 1.57544 A3 1.56941 0.00025 -0.00368 0.00759 0.00272 1.57213 A4 1.56706 -0.00019 -0.00267 0.00304 -0.00069 1.56636 A5 1.57306 -0.00029 0.00634 -0.00944 -0.00311 1.56995 A6 1.42931 0.00890 0.05652 0.01189 0.06841 1.49771 A7 1.50843 0.00313 0.04682 -0.01623 0.03059 1.53902 A8 1.57562 0.00002 0.00511 -0.00513 -0.00021 1.57541 A9 1.57125 0.00011 -0.00428 0.00691 0.00154 1.57279 A10 1.56552 -0.00005 -0.00213 0.00359 0.00023 1.56575 A11 1.38865 0.01564 0.03348 0.06436 0.09783 1.48648 A12 1.95680 -0.02766 -0.13681 -0.06002 -0.19682 1.75998 A13 1.94801 0.00334 -0.00667 0.01613 0.00947 1.95748 A14 2.35584 -0.00604 -0.05651 -0.00335 -0.05980 2.29603 A15 1.94839 0.00335 -0.00664 0.01608 0.00942 1.95781 A16 1.67498 0.00175 0.04228 -0.00429 0.03804 1.71303 A17 1.76886 -0.00514 0.00401 -0.03505 -0.03111 1.73775 A18 1.67542 0.00174 0.04215 -0.00431 0.03787 1.71329 A19 2.09456 0.00216 -0.01434 0.01253 -0.00209 2.09247 A20 2.04083 -0.00136 0.00648 -0.01763 -0.01095 2.02988 A21 2.09349 0.00227 -0.01401 0.01287 -0.00142 2.09206 A22 1.69536 -0.00029 0.01030 0.00347 0.01393 1.70930 A23 1.76250 -0.00335 0.01030 -0.01749 -0.00774 1.75476 A24 1.69640 -0.00037 0.00999 0.00316 0.01331 1.70971 A25 3.16546 -0.00052 0.00283 -0.01686 -0.01404 3.15142 A26 3.28928 -0.00396 0.04736 -0.15278 -0.10542 3.18386 A27 3.16538 -0.00052 0.00281 -0.01690 -0.01409 3.15129 A28 3.26845 -0.00283 0.04391 -0.12325 -0.07934 3.18911 A29 3.16689 -0.00020 0.00582 -0.01415 -0.00832 3.15856 A30 3.14175 0.00001 0.00006 0.00007 0.00012 3.14188 A31 3.11637 0.00020 -0.00581 0.01405 0.00823 3.12460 A32 3.14162 0.00001 0.00001 0.00019 0.00020 3.14182 D1 0.59307 0.00116 0.00794 0.00533 0.01305 0.60613 D2 -1.56494 -0.00002 0.00618 -0.00668 -0.00070 -1.56564 D3 2.55889 -0.00118 0.00476 -0.01859 -0.01401 2.54488 D4 -2.55863 0.00119 -0.00480 0.01868 0.01415 -2.54448 D5 1.56654 0.00001 -0.00656 0.00667 0.00040 1.56694 D6 -0.59281 -0.00115 -0.00798 -0.00524 -0.01291 -0.60572 D7 -0.98301 0.00119 0.00167 0.01216 0.01379 -0.96922 D8 -3.14102 0.00001 -0.00010 0.00016 0.00004 -3.14098 D9 0.98281 -0.00115 -0.00151 -0.01176 -0.01327 0.96954 D10 2.15927 0.00115 0.00158 0.01189 0.01339 2.17266 D11 0.00126 -0.00003 -0.00018 -0.00012 -0.00035 0.00090 D12 -2.15810 -0.00119 -0.00160 -0.01203 -0.01367 -2.17176 D13 2.66596 0.00010 -0.01537 0.00981 -0.00509 2.66087 D14 -1.57480 0.00031 -0.00675 0.00965 0.00325 -1.57155 D15 0.46819 0.00051 0.00168 0.00936 0.01126 0.47946 D16 -2.04434 -0.00019 -0.00856 0.00040 -0.00805 -2.05239 D17 -0.00192 0.00002 0.00006 0.00024 0.00029 -0.00163 D18 2.04107 0.00022 0.00848 -0.00005 0.00830 2.04938 D19 -0.47095 -0.00050 -0.00197 -0.00919 -0.01134 -0.48229 D20 1.57147 -0.00029 0.00665 -0.00936 -0.00300 1.56847 D21 -2.66872 -0.00009 0.01508 -0.00965 0.00502 -2.66370 D22 1.09819 -0.00024 -0.00877 0.00008 -0.00862 1.08957 D23 3.14061 -0.00002 -0.00016 -0.00008 -0.00028 3.14033 D24 -1.09958 0.00017 0.00827 -0.00037 0.00774 -1.09185 Item Value Threshold Converged? Maximum Force 0.027663 0.002500 NO RMS Force 0.010386 0.001667 NO Maximum Displacement 0.881546 0.010000 NO RMS Displacement 0.207446 0.006667 NO Predicted change in Energy=-1.418379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986369 -0.083163 0.013716 2 6 0 -0.116234 -0.092813 0.016288 3 6 0 1.986042 0.077586 2.054353 4 6 0 4.088970 -0.092959 0.016620 5 6 0 1.986472 1.968019 0.002378 6 8 0 1.985582 0.220523 3.231091 7 8 0 5.272059 -0.084074 0.030983 8 8 0 1.986759 3.152363 0.052134 9 8 0 -1.299319 -0.083869 0.030620 10 15 0 1.985736 0.117175 -2.523592 11 15 0 1.987038 -2.598908 0.292570 12 17 0 0.189871 1.415935 -3.310250 13 17 0 1.984142 -1.521813 -4.224817 14 17 0 3.781495 1.415083 -3.311949 15 17 0 3.797225 -3.869148 -0.517956 16 17 0 1.990389 -3.400148 2.496539 17 17 0 0.174524 -3.868773 -0.513328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.102627 0.000000 3 C 2.046959 2.932970 0.000000 4 C 2.102626 4.205205 2.933215 0.000000 5 C 2.051213 2.944248 2.790042 2.944204 0.000000 6 O 3.231675 3.853670 1.185387 3.854262 3.671284 7 O 3.285735 5.388321 3.862392 1.183209 3.873885 8 O 3.235754 3.867174 3.669215 3.866869 1.185389 9 O 3.285732 1.183206 3.862015 5.388316 3.873947 10 P 2.545205 3.303538 4.578116 3.304607 3.131478 11 P 2.531153 3.283382 3.204295 3.282384 4.576138 12 Cl 4.064905 3.665498 5.813465 5.343015 3.808685 13 Cl 4.476034 4.943742 6.479665 4.945879 5.481616 14 Cl 4.065373 5.342584 5.814615 3.667166 3.809542 15 Cl 4.230314 5.464548 5.047165 3.824982 6.133685 16 Cl 4.143286 4.639824 3.505736 4.635896 5.919296 17 Cl 4.229823 3.823991 5.044634 5.464476 6.133290 6 7 8 9 10 6 O 0.000000 7 O 4.597216 0.000000 8 O 4.324518 4.611743 0.000000 9 O 4.596329 6.571378 4.612155 0.000000 10 P 5.755611 4.167286 3.980796 4.166054 0.000000 11 P 4.072358 4.145381 5.756295 4.146587 3.912528 12 Cl 6.887868 6.264384 4.189227 3.953292 2.351752 13 Cl 7.656781 5.566806 6.335632 5.563950 2.362297 14 Cl 6.889386 3.955306 4.190021 6.263729 2.351770 15 Cl 5.836335 4.099177 7.273542 6.372129 4.816101 16 Cl 3.694434 5.276805 6.993606 5.282106 6.129706 17 Cl 5.832919 6.372212 7.273259 4.097999 4.817616 11 12 13 14 15 11 P 0.000000 12 Cl 5.685867 0.000000 13 Cl 4.644021 3.561769 0.000000 14 Cl 5.685486 3.591625 3.562185 0.000000 15 Cl 2.355257 6.981547 4.747428 5.977435 0.000000 16 Cl 2.345096 7.755986 6.978883 7.754549 3.545673 17 Cl 2.355257 5.979226 4.749535 6.982954 3.622703 16 17 16 Cl 0.000000 17 Cl 3.546304 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 0.017187 0.947219 -0.000010 2 6 0 0.024857 0.942086 2.102597 3 6 0 1.352705 2.498487 0.000992 4 6 0 0.027101 0.942402 -2.102607 5 6 0 -1.435433 2.395448 -0.000706 6 8 0 2.087452 3.428696 0.001825 7 8 0 0.031576 0.958878 -3.285693 8 8 0 -2.234200 3.271301 -0.001316 9 8 0 0.028197 0.958477 3.285685 10 15 0 -1.925237 -0.697487 -0.000329 11 15 0 1.986904 -0.642420 0.000143 12 17 0 -3.399199 -0.329541 1.794884 13 17 0 -1.978725 -3.059178 0.001136 14 17 0 -3.398177 -0.331182 -1.796740 15 17 0 2.306883 -2.114956 -1.809964 16 17 0 4.115872 0.340923 -0.002199 17 17 0 2.308263 -2.111591 1.812738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2269232 0.1555293 0.1379471 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 974.0233772734 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5058. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102916. 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. SCF Done: E(RB3LYP) = -617.519519861 A.U. after 17 cycles Convg = 0.9058D-08 -V/T = 2.2360 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5058. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000007443 -0.003951573 -0.000271650 2 6 0.020699270 0.001039618 -0.000515488 3 6 0.000002479 -0.002246967 -0.018772331 4 6 -0.020694655 0.001060090 -0.000536766 5 6 0.000001384 -0.019126451 -0.001357232 6 8 -0.000004519 0.002967592 0.021201386 7 8 0.021763130 0.000045756 0.000590928 8 8 0.000001328 0.021380702 0.001244825 9 8 -0.021767204 0.000047724 0.000587639 10 15 0.000014463 -0.009383549 0.019075813 11 15 -0.000016169 0.019494832 -0.006956063 12 17 -0.008711166 0.007463225 -0.006300240 13 17 -0.000002121 -0.005964916 -0.005957849 14 17 0.008709648 0.007454482 -0.006306959 15 17 0.007764637 -0.007401161 -0.003828684 16 17 0.000012148 -0.005463457 0.011906169 17 17 -0.007780095 -0.007415948 -0.003803500 ------------------------------------------------------------------- Cartesian Forces: Max 0.021767204 RMS 0.010088508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021772445 RMS 0.006432410 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.56D-02 DEPred=-1.42D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.67D-01 DXNew= 1.4270D+00 1.1005D+00 Trust test= 1.10D+00 RLast= 3.67D-01 DXMaxT set to 1.10D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03556 0.04622 0.05454 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05457 Eigenvalues --- 0.05458 0.05467 0.06247 0.06484 0.08807 Eigenvalues --- 0.09018 0.10638 0.11734 0.12369 0.13209 Eigenvalues --- 0.14081 0.14312 0.15451 0.15471 0.15480 Eigenvalues --- 0.15711 0.16111 0.18436 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25063 0.25356 0.26148 Eigenvalues --- 0.26994 0.30378 0.30384 0.30384 0.30385 Eigenvalues --- 0.30737 1.61469 1.62060 1.62066 1.62607 RFO step: Lambda=-6.47390619D-03 EMin= 2.30000001D-03 Quartic linear search produced a step of 0.20478. Iteration 1 RMS(Cart)= 0.05572178 RMS(Int)= 0.00044834 Iteration 2 RMS(Cart)= 0.00162453 RMS(Int)= 0.00005426 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00005426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97339 0.00106 0.00433 0.00795 0.01228 3.98567 R2 3.86819 0.00248 -0.00270 0.01119 0.00849 3.87668 R3 3.97339 0.00106 0.00433 0.00796 0.01228 3.98567 R4 3.87623 0.00225 -0.00279 0.01232 0.00953 3.88576 R5 4.80974 -0.00055 0.00111 0.01174 0.01285 4.82259 R6 4.78319 0.00049 -0.00127 0.01486 0.01359 4.79677 R7 2.23593 0.02177 -0.00897 0.01948 0.01051 2.24644 R8 2.24006 0.02140 -0.00836 0.01948 0.01112 2.25118 R9 2.23594 0.02177 -0.00897 0.01947 0.01051 2.24645 R10 2.24006 0.02141 -0.00877 0.01963 0.01086 2.25092 R11 4.44417 0.01288 0.01743 0.05841 0.07584 4.52001 R12 4.46410 0.00843 0.01955 0.04576 0.06532 4.52941 R13 4.44420 0.01288 0.01744 0.05840 0.07584 4.52004 R14 4.45079 0.01128 0.01628 0.05383 0.07011 4.52090 R15 4.43159 0.01305 0.01776 0.05775 0.07552 4.50710 R16 4.45079 0.01129 0.01630 0.05384 0.07014 4.52093 A1 1.56978 -0.00018 -0.00059 0.00009 -0.00051 1.56927 A2 1.57544 -0.00080 -0.00006 -0.00661 -0.00668 1.56876 A3 1.57213 0.00005 0.00056 -0.00112 -0.00031 1.57182 A4 1.56636 0.00078 -0.00014 0.00661 0.00656 1.57292 A5 1.56995 -0.00017 -0.00064 0.00012 -0.00054 1.56941 A6 1.49771 0.00187 0.01401 0.00491 0.01892 1.51663 A7 1.53902 0.00475 0.00626 0.01077 0.01703 1.55605 A8 1.57541 -0.00081 -0.00004 -0.00664 -0.00669 1.56872 A9 1.57279 0.00001 0.00032 -0.00119 -0.00060 1.57218 A10 1.56575 0.00082 0.00005 0.00672 0.00684 1.57259 A11 1.48648 0.00229 0.02003 -0.00394 0.01609 1.50257 A12 1.75998 -0.00892 -0.04030 -0.01174 -0.05204 1.70794 A13 1.95748 0.00545 0.00194 0.01291 0.01486 1.97234 A14 2.29603 -0.00337 -0.01225 0.01169 -0.00054 2.29550 A15 1.95781 0.00544 0.00193 0.01288 0.01482 1.97264 A16 1.71303 -0.00209 0.00779 -0.01304 -0.00523 1.70780 A17 1.73775 -0.00532 -0.00637 -0.02488 -0.03124 1.70651 A18 1.71329 -0.00209 0.00776 -0.01315 -0.00537 1.70791 A19 2.09247 0.00258 -0.00043 0.01471 0.01424 2.10671 A20 2.02988 0.00169 -0.00224 0.00668 0.00441 2.03429 A21 2.09206 0.00263 -0.00029 0.01477 0.01444 2.10650 A22 1.70930 -0.00241 0.00285 -0.01264 -0.00981 1.69949 A23 1.75476 -0.00396 -0.00159 -0.02091 -0.02253 1.73224 A24 1.70971 -0.00244 0.00273 -0.01277 -0.01007 1.69964 A25 3.15142 0.00075 -0.00287 0.01494 0.01207 3.16349 A26 3.18386 0.00086 -0.02159 0.05153 0.02994 3.21380 A27 3.15129 0.00075 -0.00289 0.01506 0.01218 3.16347 A28 3.18911 0.00078 -0.01625 0.05161 0.03536 3.22447 A29 3.15856 -0.00015 -0.00170 0.00105 -0.00065 3.15791 A30 3.14188 -0.00001 0.00002 -0.00014 -0.00011 3.14177 A31 3.12460 0.00015 0.00169 -0.00100 0.00068 3.12529 A32 3.14182 -0.00001 0.00004 -0.00018 -0.00014 3.14169 D1 0.60613 -0.00076 0.00267 0.00118 0.00388 0.61001 D2 -1.56564 -0.00081 -0.00014 -0.00659 -0.00671 -1.57234 D3 2.54488 -0.00085 -0.00287 -0.01416 -0.01700 2.52788 D4 -2.54448 0.00086 0.00290 0.01430 0.01718 -2.52730 D5 1.56694 0.00081 0.00008 0.00652 0.00659 1.57353 D6 -0.60572 0.00077 -0.00264 -0.00105 -0.00370 -0.60943 D7 -0.96922 0.00005 0.00282 0.00772 0.01054 -0.95868 D8 -3.14098 0.00000 0.00001 -0.00005 -0.00004 -3.14103 D9 0.96954 -0.00004 -0.00272 -0.00762 -0.01034 0.95920 D10 2.17266 0.00003 0.00274 0.00769 0.01042 2.18309 D11 0.00090 -0.00001 -0.00007 -0.00008 -0.00016 0.00074 D12 -2.17176 -0.00005 -0.00280 -0.00765 -0.01046 -2.18222 D13 2.66087 -0.00006 -0.00104 -0.00030 -0.00143 2.65945 D14 -1.57155 0.00023 0.00066 0.00020 0.00077 -1.57078 D15 0.47946 0.00051 0.00231 0.00054 0.00276 0.48222 D16 -2.05239 -0.00028 -0.00165 -0.00046 -0.00211 -2.05450 D17 -0.00163 0.00000 0.00006 0.00003 0.00009 -0.00154 D18 2.04938 0.00029 0.00170 0.00038 0.00208 2.05145 D19 -0.48229 -0.00051 -0.00232 -0.00061 -0.00283 -0.48512 D20 1.56847 -0.00022 -0.00061 -0.00011 -0.00063 1.56784 D21 -2.66370 0.00006 0.00103 0.00023 0.00136 -2.66235 D22 1.08957 -0.00030 -0.00177 -0.00048 -0.00225 1.08732 D23 3.14033 -0.00001 -0.00006 0.00002 -0.00005 3.14029 D24 -1.09185 0.00028 0.00158 0.00037 0.00194 -1.08991 Item Value Threshold Converged? Maximum Force 0.021772 0.002500 NO RMS Force 0.006432 0.001667 NO Maximum Displacement 0.205534 0.010000 NO RMS Displacement 0.057002 0.006667 NO Predicted change in Energy=-3.814586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986347 -0.058485 0.042009 2 6 0 -0.122771 -0.054175 0.044793 3 6 0 1.986201 0.083499 2.088541 4 6 0 4.095466 -0.054044 0.044786 5 6 0 1.986319 1.997535 0.010965 6 8 0 1.985948 0.251467 3.267911 7 8 0 5.283792 -0.038293 0.073169 8 8 0 1.986405 3.185935 0.091633 9 8 0 -1.311095 -0.038482 0.073212 10 15 0 1.985875 0.077039 -2.506397 11 15 0 1.986852 -2.587876 0.255012 12 17 0 0.183812 1.389940 -3.372413 13 17 0 1.984566 -1.630576 -4.188357 14 17 0 3.788029 1.388928 -3.373793 15 17 0 3.808140 -3.885070 -0.595615 16 17 0 1.990193 -3.471387 2.470389 17 17 0 0.163042 -3.884938 -0.590447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.109124 0.000000 3 C 2.051452 2.940004 0.000000 4 C 2.109126 4.218238 2.940213 0.000000 5 C 2.056254 2.942604 2.824864 2.942554 0.000000 6 O 3.240758 3.863755 1.191271 3.864187 3.695463 7 O 3.297655 5.406661 3.866609 1.188769 3.875796 8 O 3.244800 3.866411 3.689547 3.866238 1.191135 9 O 3.297650 1.188767 3.866341 5.406659 3.875845 10 P 2.552007 3.312428 4.594943 3.313019 3.166294 11 P 2.538344 3.303686 3.240073 3.303143 4.591900 12 Cl 4.123753 3.722467 5.897238 5.391046 3.881424 13 Cl 4.513033 4.984523 6.506728 4.986067 5.549550 14 Cl 4.124169 5.391070 5.898121 3.723355 3.882416 15 Cl 4.285819 5.526115 5.125787 3.894795 6.188054 16 Cl 4.188668 4.693130 3.575337 4.689771 5.996489 17 Cl 4.285578 3.893580 5.123414 5.526593 6.187853 6 7 8 9 10 6 O 0.000000 7 O 4.600665 0.000000 8 O 4.324332 4.611806 0.000000 9 O 4.600072 6.594888 4.612018 0.000000 10 P 5.776942 4.188523 4.051543 4.187808 0.000000 11 P 4.139979 4.171721 5.776122 4.172399 3.837597 12 Cl 6.974075 6.318360 4.298204 4.018391 2.391887 13 Cl 7.690125 5.619686 6.443377 5.617572 2.396861 14 Cl 6.975210 4.019430 4.299333 6.318260 2.391901 15 Cl 5.946272 4.174029 7.334176 6.438179 4.761307 16 Cl 3.807321 5.327344 7.069542 5.331960 6.112261 17 Cl 5.943043 6.438878 7.333971 4.172379 4.763490 11 12 13 14 15 11 P 0.000000 12 Cl 5.677339 0.000000 13 Cl 4.545323 3.609985 0.000000 14 Cl 5.676921 3.604217 3.610180 0.000000 15 Cl 2.392357 6.976538 4.616921 5.961018 0.000000 16 Cl 2.385057 7.812415 6.908510 7.810847 3.588376 17 Cl 2.392374 5.963564 4.620070 6.978625 3.645102 16 17 16 Cl 0.000000 17 Cl 3.588624 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 0.013605 0.996336 -0.000036 2 6 0 0.011856 1.001359 2.109082 3 6 0 1.357519 2.546287 0.000525 4 6 0 0.013080 1.001430 -2.109156 5 6 0 -1.464763 2.425535 -0.000477 6 8 0 2.070961 3.500293 0.000998 7 8 0 0.022328 1.032649 -3.297479 8 8 0 -2.249673 3.321481 -0.000813 9 8 0 0.020425 1.032572 3.297408 10 15 0 -1.881126 -0.713264 -0.000151 11 15 0 1.955734 -0.638082 0.000075 12 17 0 -3.422988 -0.400054 1.801427 13 17 0 -1.858644 -3.110019 0.001174 14 17 0 -3.422115 -0.401759 -1.802790 15 17 0 2.274826 -2.156253 -1.821108 16 17 0 4.145270 0.307657 -0.002584 17 17 0 2.277238 -2.152485 1.823991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2201195 0.1558476 0.1361971 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 967.2063611081 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5045. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102916. 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. SCF Done: E(RB3LYP) = -617.523951356 A.U. after 14 cycles Convg = 0.4467D-08 -V/T = 2.2364 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5045. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000004701 -0.006148439 -0.005950473 2 6 0.008841175 0.000270169 0.000822420 3 6 0.000000233 0.002280032 -0.006928043 4 6 -0.008840281 0.000276011 0.000816414 5 6 0.000000667 -0.007249869 0.003024870 6 8 0.000000324 -0.000192710 0.007940383 7 8 0.008371991 0.000227170 -0.000034765 8 8 -0.000000635 0.008006473 -0.001060907 9 8 -0.008373512 0.000225959 -0.000034261 10 15 0.000004964 -0.002813974 0.006263490 11 15 -0.000006717 0.006507140 -0.002458814 12 17 -0.002356815 0.001886085 -0.002416856 13 17 0.000000958 -0.000019582 0.000735400 14 17 0.002355930 0.001882704 -0.002416213 15 17 0.001161977 -0.001675516 -0.000944448 16 17 0.000003180 -0.001776402 0.003583220 17 17 -0.001168139 -0.001685252 -0.000941417 ------------------------------------------------------------------- Cartesian Forces: Max 0.008841175 RMS 0.003877172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008372540 RMS 0.002412761 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -4.43D-03 DEPred=-3.81D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.8508D+00 6.1923D-01 Trust test= 1.16D+00 RLast= 2.06D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03468 0.04453 0.05343 Eigenvalues --- 0.05453 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05457 0.05470 0.06231 0.06414 0.08899 Eigenvalues --- 0.09387 0.10547 0.11312 0.11859 0.13472 Eigenvalues --- 0.13552 0.14243 0.15457 0.15471 0.15480 Eigenvalues --- 0.15551 0.15600 0.17770 0.25000 0.25000 Eigenvalues --- 0.25000 0.25064 0.25090 0.25329 0.26084 Eigenvalues --- 0.27021 0.30383 0.30384 0.30384 0.30388 Eigenvalues --- 0.30848 1.56327 1.62060 1.62068 1.62114 RFO step: Lambda=-9.87362178D-04 EMin= 2.30000002D-03 Quartic linear search produced a step of 0.29639. Iteration 1 RMS(Cart)= 0.04893066 RMS(Int)= 0.00065896 Iteration 2 RMS(Cart)= 0.00116343 RMS(Int)= 0.00005975 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00005975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98567 -0.00047 0.00364 -0.00384 -0.00020 3.98546 R2 3.87668 0.00116 0.00252 0.00438 0.00689 3.88358 R3 3.98567 -0.00047 0.00364 -0.00385 -0.00021 3.98546 R4 3.88576 0.00073 0.00282 0.00216 0.00498 3.89074 R5 4.82259 -0.00211 0.00381 -0.01833 -0.01452 4.80808 R6 4.79677 -0.00143 0.00403 -0.01098 -0.00695 4.78983 R7 2.24644 0.00837 0.00312 0.00015 0.00327 2.24971 R8 2.25118 0.00783 0.00330 -0.00011 0.00318 2.25436 R9 2.24645 0.00837 0.00311 0.00015 0.00326 2.24971 R10 2.25092 0.00792 0.00322 -0.00006 0.00316 2.25408 R11 4.52001 0.00369 0.02248 0.01088 0.03336 4.55337 R12 4.52941 -0.00050 0.01936 -0.00205 0.01731 4.54672 R13 4.52004 0.00368 0.02248 0.01087 0.03335 4.55338 R14 4.52090 0.00213 0.02078 0.00510 0.02588 4.54677 R15 4.50710 0.00398 0.02238 0.01198 0.03436 4.54146 R16 4.52093 0.00214 0.02079 0.00512 0.02591 4.54685 A1 1.56927 -0.00053 -0.00015 -0.00545 -0.00565 1.56362 A2 1.56876 -0.00041 -0.00198 -0.00382 -0.00582 1.56294 A3 1.57182 0.00048 -0.00009 0.00508 0.00520 1.57702 A4 1.57292 0.00037 0.00194 0.00338 0.00545 1.57837 A5 1.56941 -0.00053 -0.00016 -0.00548 -0.00570 1.56371 A6 1.51663 -0.00247 0.00561 -0.00629 -0.00068 1.51595 A7 1.55605 0.00235 0.00505 0.01394 0.01898 1.57503 A8 1.56872 -0.00041 -0.00198 -0.00381 -0.00582 1.56291 A9 1.57218 0.00047 -0.00018 0.00492 0.00495 1.57713 A10 1.57259 0.00038 0.00203 0.00353 0.00568 1.57826 A11 1.50257 0.00163 0.00477 0.00981 0.01458 1.51715 A12 1.70794 -0.00151 -0.01543 -0.01746 -0.03289 1.67505 A13 1.97234 0.00339 0.00440 0.01273 0.01709 1.98944 A14 2.29550 -0.00333 -0.00016 -0.02199 -0.02206 2.27344 A15 1.97264 0.00338 0.00439 0.01269 0.01704 1.98967 A16 1.70780 -0.00070 -0.00155 0.00143 -0.00005 1.70774 A17 1.70651 -0.00272 -0.00926 -0.00421 -0.01366 1.69284 A18 1.70791 -0.00070 -0.00159 0.00138 -0.00015 1.70777 A19 2.10671 0.00099 0.00422 0.00047 0.00467 2.11138 A20 2.03429 0.00051 0.00131 0.00458 0.00584 2.04013 A21 2.10650 0.00101 0.00428 0.00059 0.00485 2.11134 A22 1.69949 -0.00074 -0.00291 0.00151 -0.00143 1.69806 A23 1.73224 -0.00173 -0.00668 -0.00919 -0.01586 1.71637 A24 1.69964 -0.00075 -0.00298 0.00143 -0.00159 1.69805 A25 3.16349 -0.00054 0.00358 -0.01332 -0.00974 3.15375 A26 3.21380 -0.00296 0.00887 -0.05322 -0.04434 3.16945 A27 3.16347 -0.00054 0.00361 -0.01335 -0.00974 3.15372 A28 3.22447 -0.00360 0.01048 -0.06819 -0.05771 3.16675 A29 3.15791 0.00017 -0.00019 0.00639 0.00619 3.16410 A30 3.14177 0.00000 -0.00003 -0.00005 -0.00009 3.14168 A31 3.12529 -0.00017 0.00020 -0.00640 -0.00620 3.11909 A32 3.14169 0.00000 -0.00004 -0.00003 -0.00007 3.14161 D1 0.61001 -0.00080 0.00115 -0.00909 -0.00795 0.60206 D2 -1.57234 -0.00044 -0.00199 -0.00410 -0.00605 -1.57839 D3 2.52788 -0.00008 -0.00504 0.00105 -0.00390 2.52399 D4 -2.52730 0.00009 0.00509 -0.00079 0.00421 -2.52309 D5 1.57353 0.00044 0.00195 0.00420 0.00611 1.57965 D6 -0.60943 0.00080 -0.00110 0.00935 0.00826 -0.60116 D7 -0.95868 -0.00036 0.00312 -0.00493 -0.00186 -0.96054 D8 -3.14103 0.00000 -0.00001 0.00006 0.00004 -3.14098 D9 0.95920 0.00036 -0.00306 0.00521 0.00219 0.96139 D10 2.18309 -0.00036 0.00309 -0.00500 -0.00196 2.18112 D11 0.00074 -0.00001 -0.00005 -0.00001 -0.00006 0.00068 D12 -2.18222 0.00036 -0.00310 0.00514 0.00209 -2.18013 D13 2.65945 0.00026 -0.00042 -0.00128 -0.00179 2.65766 D14 -1.57078 0.00053 0.00023 0.00560 0.00575 -1.56502 D15 0.48222 0.00080 0.00082 0.01246 0.01320 0.49542 D16 -2.05450 -0.00027 -0.00062 -0.00674 -0.00737 -2.06188 D17 -0.00154 0.00000 0.00003 0.00014 0.00016 -0.00138 D18 2.05145 0.00027 0.00062 0.00699 0.00761 2.05907 D19 -0.48512 -0.00079 -0.00084 -0.01225 -0.01301 -0.49813 D20 1.56784 -0.00053 -0.00019 -0.00537 -0.00547 1.56237 D21 -2.66235 -0.00026 0.00040 0.00149 0.00198 -2.66037 D22 1.08732 -0.00027 -0.00067 -0.00683 -0.00751 1.07982 D23 3.14029 -0.00001 -0.00001 0.00005 0.00003 3.14032 D24 -1.08991 0.00027 0.00058 0.00690 0.00748 -1.08242 Item Value Threshold Converged? Maximum Force 0.008373 0.002500 NO RMS Force 0.002413 0.001667 NO Maximum Displacement 0.159725 0.010000 NO RMS Displacement 0.049765 0.006667 NO Predicted change in Energy=-7.139060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986319 -0.042942 0.062151 2 6 0 -0.122585 -0.026333 0.076232 3 6 0 1.986365 0.098415 2.112384 4 6 0 4.095222 -0.025950 0.075906 5 6 0 1.986163 2.015746 0.033353 6 8 0 1.986309 0.213595 3.299766 7 8 0 5.285132 0.003394 0.099050 8 8 0 1.986096 3.208480 0.046678 9 8 0 -1.312495 0.002801 0.099596 10 15 0 1.985964 0.057934 -2.480173 11 15 0 1.986700 -2.572322 0.225776 12 17 0 0.181648 1.357256 -3.408656 13 17 0 1.984754 -1.715099 -4.106606 14 17 0 3.790725 1.355873 -3.409746 15 17 0 3.806039 -3.870510 -0.665171 16 17 0 1.989862 -3.518649 2.434851 17 17 0 0.164900 -3.870673 -0.659990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.109016 0.000000 3 C 2.055100 2.934134 0.000000 4 C 2.109017 4.217808 2.934278 0.000000 5 C 2.058890 2.935770 2.828167 2.935723 0.000000 6 O 3.247763 3.859556 1.192955 3.859814 3.730577 7 O 3.299345 5.407847 3.865800 1.190497 3.864851 8 O 3.251459 3.861531 3.733583 3.861452 1.192808 9 O 3.299343 1.190496 3.865609 5.407846 3.864904 10 P 2.544324 3.314859 4.592735 3.315049 3.186038 11 P 2.534667 3.309608 3.269881 3.309431 4.592101 12 Cl 4.154984 3.761824 5.943363 5.419548 3.941739 13 Cl 4.491620 4.978850 6.478015 4.980031 5.573013 14 Cl 4.155314 5.420013 5.943974 3.761904 3.942943 15 Cl 4.300077 5.546302 5.174785 3.925998 6.200637 16 Cl 4.208356 4.713999 3.631411 4.711274 6.032971 17 Cl 4.300067 3.924744 5.172761 5.547150 6.200617 6 7 8 9 10 6 O 0.000000 7 O 4.601196 0.000000 8 O 4.421755 4.599887 0.000000 9 O 4.600829 6.597627 4.599987 0.000000 10 P 5.782034 4.188063 4.038678 4.187849 0.000000 11 P 4.148583 4.186887 5.783575 4.187107 3.773646 12 Cl 7.040432 6.338966 4.315367 4.046584 2.409538 13 Cl 7.653379 5.615448 6.441382 5.613837 2.406020 14 Cl 7.041183 4.046492 4.316909 6.339490 2.409547 15 Cl 5.975957 4.216501 7.343775 6.464271 4.694633 16 Cl 3.831153 5.359063 7.138462 5.362797 6.078604 17 Cl 5.973143 6.465394 7.343741 4.214673 4.697157 11 12 13 14 15 11 P 0.000000 12 Cl 5.648796 0.000000 13 Cl 4.416376 3.630110 0.000000 14 Cl 5.648207 3.609078 3.630154 0.000000 15 Cl 2.406050 6.927659 4.450433 5.903220 0.000000 16 Cl 2.403239 7.822446 6.785535 7.820702 3.610048 17 Cl 2.406087 5.906495 4.453934 6.929975 3.641143 16 17 16 Cl 0.000000 17 Cl 3.610049 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 0.008849 1.028529 -0.000032 2 6 0 0.006435 1.050266 2.108871 3 6 0 1.344497 2.590412 0.000155 4 6 0 0.006794 1.050195 -2.108937 5 6 0 -1.480202 2.450412 -0.000216 6 8 0 2.094262 3.518311 0.000341 7 8 0 0.002316 1.087239 -3.298848 8 8 0 -2.321881 3.295615 -0.000342 9 8 0 0.001774 1.087379 3.298779 10 15 0 -1.844418 -0.714740 -0.000012 11 15 0 1.928207 -0.626948 0.000020 12 17 0 -3.422400 -0.466790 1.803975 13 17 0 -1.718929 -3.117485 0.001284 14 17 0 -3.421439 -0.468627 -1.805102 15 17 0 2.230588 -2.172267 -1.819218 16 17 0 4.151212 0.286178 -0.002711 17 17 0 2.233591 -2.168593 1.821922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2176498 0.1573105 0.1363756 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.5055258806 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5037. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103208. 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. SCF Done: E(RB3LYP) = -617.524701820 A.U. after 14 cycles Convg = 0.4236D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5037. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000000212 -0.001981494 -0.001596782 2 6 0.004479857 -0.000174408 -0.000518710 3 6 0.000000712 -0.001391119 -0.002782542 4 6 -0.004479678 -0.000176288 -0.000518238 5 6 -0.000000307 -0.003461999 -0.001109726 6 8 0.000000609 0.000773366 0.003430300 7 8 0.004248939 0.000231826 0.000365067 8 8 -0.000000282 0.003716804 0.000570798 9 8 -0.004249610 0.000230256 0.000365737 10 15 0.000001338 -0.000499347 0.000845249 11 15 -0.000001284 0.000686714 -0.000901061 12 17 0.000162122 -0.000215058 -0.000609550 13 17 0.000000754 0.001861435 0.002249131 14 17 -0.000163287 -0.000215333 -0.000607180 15 17 -0.000882035 0.000364114 0.000336318 16 17 -0.000000195 -0.000111121 0.000150645 17 17 0.000882135 0.000361651 0.000330545 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479857 RMS 0.001696779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004260304 RMS 0.001179809 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -7.50D-04 DEPred=-7.14D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.8508D+00 3.7190D-01 Trust test= 1.05D+00 RLast= 1.24D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03571 0.04380 0.05237 Eigenvalues --- 0.05362 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05457 0.05495 0.06045 0.07509 0.08290 Eigenvalues --- 0.09559 0.10508 0.10553 0.11028 0.13701 Eigenvalues --- 0.14230 0.14772 0.15253 0.15471 0.15478 Eigenvalues --- 0.15501 0.15565 0.18109 0.25000 0.25000 Eigenvalues --- 0.25025 0.25081 0.25105 0.25813 0.26234 Eigenvalues --- 0.26717 0.30383 0.30384 0.30384 0.30391 Eigenvalues --- 0.30606 1.42313 1.62060 1.62060 1.62075 RFO step: Lambda=-2.64724047D-04 EMin= 2.29999883D-03 Quartic linear search produced a step of 0.03224. Iteration 1 RMS(Cart)= 0.02054553 RMS(Int)= 0.00013346 Iteration 2 RMS(Cart)= 0.00013992 RMS(Int)= 0.00002415 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98546 -0.00023 -0.00001 -0.00130 -0.00131 3.98415 R2 3.88358 0.00060 0.00022 0.00455 0.00478 3.88835 R3 3.98546 -0.00023 -0.00001 -0.00131 -0.00131 3.98415 R4 3.89074 0.00026 0.00016 0.00203 0.00219 3.89293 R5 4.80808 -0.00184 -0.00047 -0.01490 -0.01537 4.79271 R6 4.78983 -0.00130 -0.00022 -0.01050 -0.01073 4.77910 R7 2.24971 0.00426 0.00011 0.00253 0.00264 2.25235 R8 2.25436 0.00349 0.00010 0.00206 0.00217 2.25653 R9 2.24971 0.00426 0.00011 0.00253 0.00264 2.25235 R10 2.25408 0.00372 0.00010 0.00218 0.00228 2.25636 R11 4.55337 0.00000 0.00108 0.00395 0.00503 4.55840 R12 4.54672 -0.00289 0.00056 -0.00752 -0.00696 4.53976 R13 4.55338 0.00000 0.00108 0.00395 0.00502 4.55841 R14 4.54677 -0.00099 0.00083 -0.00026 0.00058 4.54735 R15 4.54146 0.00018 0.00111 0.00471 0.00582 4.54728 R16 4.54685 -0.00098 0.00084 -0.00024 0.00059 4.54744 A1 1.56362 0.00000 -0.00018 -0.00080 -0.00098 1.56264 A2 1.56294 -0.00010 -0.00019 -0.00163 -0.00182 1.56112 A3 1.57702 0.00000 0.00017 0.00073 0.00092 1.57793 A4 1.57837 0.00010 0.00018 0.00159 0.00178 1.58015 A5 1.56371 0.00000 -0.00018 -0.00083 -0.00101 1.56270 A6 1.51595 0.00099 -0.00002 0.00468 0.00466 1.52060 A7 1.57503 -0.00062 0.00061 -0.00051 0.00011 1.57514 A8 1.56291 -0.00010 -0.00019 -0.00163 -0.00182 1.56109 A9 1.57713 0.00000 0.00016 0.00067 0.00085 1.57798 A10 1.57826 0.00010 0.00018 0.00164 0.00183 1.58010 A11 1.51715 0.00013 0.00047 0.00346 0.00393 1.52109 A12 1.67505 -0.00049 -0.00106 -0.00764 -0.00870 1.66636 A13 1.98944 0.00201 0.00055 0.01141 0.01191 2.00135 A14 2.27344 -0.00221 -0.00071 -0.01458 -0.01525 2.25819 A15 1.98967 0.00200 0.00055 0.01139 0.01189 2.00156 A16 1.70774 -0.00031 0.00000 -0.00253 -0.00249 1.70525 A17 1.69284 -0.00147 -0.00044 -0.00263 -0.00322 1.68962 A18 1.70777 -0.00031 0.00000 -0.00252 -0.00249 1.70528 A19 2.11138 0.00037 0.00015 0.00167 0.00182 2.11320 A20 2.04013 -0.00002 0.00019 0.00060 0.00078 2.04091 A21 2.11134 0.00037 0.00016 0.00172 0.00187 2.11322 A22 1.69806 -0.00018 -0.00005 -0.00016 -0.00021 1.69785 A23 1.71637 -0.00057 -0.00051 -0.00462 -0.00512 1.71125 A24 1.69805 -0.00018 -0.00005 -0.00018 -0.00023 1.69781 A25 3.15375 0.00062 -0.00031 0.01035 0.01004 3.16379 A26 3.16945 0.00098 -0.00143 0.01199 0.01056 3.18002 A27 3.15372 0.00062 -0.00031 0.01034 0.01003 3.16375 A28 3.16675 0.00120 -0.00186 0.01527 0.01341 3.18016 A29 3.16410 0.00024 0.00020 0.00510 0.00530 3.16941 A30 3.14168 0.00000 0.00000 -0.00004 -0.00004 3.14164 A31 3.11909 -0.00024 -0.00020 -0.00513 -0.00533 3.11376 A32 3.14161 0.00000 0.00000 0.00000 -0.00001 3.14161 D1 0.60206 -0.00045 -0.00026 -0.00717 -0.00746 0.59460 D2 -1.57839 -0.00010 -0.00019 -0.00159 -0.00178 -1.58017 D3 2.52399 0.00025 -0.00013 0.00403 0.00394 2.52792 D4 -2.52309 -0.00025 0.00014 -0.00388 -0.00378 -2.52687 D5 1.57965 0.00010 0.00020 0.00170 0.00190 1.58154 D6 -0.60116 0.00045 0.00027 0.00732 0.00762 -0.59355 D7 -0.96054 -0.00035 -0.00006 -0.00552 -0.00561 -0.96615 D8 -3.14098 0.00000 0.00000 0.00006 0.00006 -3.14092 D9 0.96139 0.00035 0.00007 0.00568 0.00578 0.96717 D10 2.18112 -0.00035 -0.00006 -0.00554 -0.00564 2.17548 D11 0.00068 0.00000 0.00000 0.00004 0.00004 0.00071 D12 -2.18013 0.00035 0.00007 0.00565 0.00575 -2.17438 D13 2.65766 -0.00003 -0.00006 -0.00066 -0.00072 2.65694 D14 -1.56502 0.00001 0.00019 0.00116 0.00134 -1.56368 D15 0.49542 0.00005 0.00043 0.00300 0.00343 0.49885 D16 -2.06188 -0.00004 -0.00024 -0.00146 -0.00169 -2.06357 D17 -0.00138 0.00000 0.00001 0.00037 0.00037 -0.00101 D18 2.05907 0.00005 0.00025 0.00221 0.00245 2.06152 D19 -0.49813 -0.00005 -0.00042 -0.00228 -0.00270 -0.50083 D20 1.56237 -0.00001 -0.00018 -0.00046 -0.00063 1.56173 D21 -2.66037 0.00004 0.00006 0.00138 0.00145 -2.65892 D22 1.07982 -0.00004 -0.00024 -0.00150 -0.00174 1.07807 D23 3.14032 0.00000 0.00000 0.00032 0.00032 3.14064 D24 -1.08242 0.00004 0.00024 0.00216 0.00241 -1.08002 Item Value Threshold Converged? Maximum Force 0.004260 0.002500 NO RMS Force 0.001180 0.001667 YES Maximum Displacement 0.082516 0.010000 NO RMS Displacement 0.020545 0.006667 NO Predicted change in Energy=-1.336789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986321 -0.038724 0.063210 2 6 0 -0.121841 -0.018305 0.079362 3 6 0 1.986518 0.090974 2.116746 4 6 0 4.094482 -0.017865 0.078795 5 6 0 1.986129 2.021153 0.036674 6 8 0 1.986585 0.211964 3.304703 7 8 0 5.285286 0.017860 0.115128 8 8 0 1.986037 3.214775 0.067337 9 8 0 -1.312640 0.017152 0.116065 10 15 0 1.985912 0.054661 -2.471263 11 15 0 1.986674 -2.563354 0.211656 12 17 0 0.182238 1.336841 -3.431201 13 17 0 1.984574 -1.744721 -4.062941 14 17 0 3.790150 1.335223 -3.432314 15 17 0 3.802519 -3.860352 -0.688928 16 17 0 1.989190 -3.525580 2.417213 17 17 0 0.168984 -3.860684 -0.684842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108322 0.000000 3 C 2.057627 2.933948 0.000000 4 C 2.108322 4.216323 2.934042 0.000000 5 C 2.060047 2.933385 2.837656 2.933346 0.000000 6 O 3.251172 3.860221 1.194102 3.860380 3.735395 7 O 3.299858 5.407365 3.859234 1.191893 3.860540 8 O 3.253502 3.859547 3.736069 3.859486 1.194016 9 O 3.299857 1.191892 3.859095 5.407364 3.860596 10 P 2.536193 3.309627 4.588153 3.309701 3.186979 11 P 2.528991 3.307660 3.267235 3.307570 4.587845 12 Cl 4.166270 3.775306 5.965511 5.427795 3.968433 13 Cl 4.464925 4.957435 6.446573 4.958600 5.566745 14 Cl 4.166559 5.428404 5.966013 3.775096 3.969744 15 Cl 4.297572 5.545466 5.175195 3.929293 6.198215 16 Cl 4.207078 4.714126 3.629015 4.712167 6.035994 17 Cl 4.297636 3.928417 5.173772 5.546164 6.198274 6 7 8 9 10 6 O 0.000000 7 O 4.592656 0.000000 8 O 4.415587 4.594300 0.000000 9 O 4.592412 6.597926 4.594393 0.000000 10 P 5.778107 4.192450 4.053494 4.192388 0.000000 11 P 4.155638 4.189608 5.779932 4.189705 3.748608 12 Cl 7.063527 6.352736 4.361204 4.069317 2.412199 13 Cl 7.623044 5.608711 6.454131 5.607130 2.402336 14 Cl 7.064131 4.068811 4.362923 6.353484 2.412204 15 Cl 5.985855 4.229140 7.343634 6.468995 4.669487 16 Cl 3.841469 5.359086 7.138229 5.361746 6.059318 17 Cl 5.983861 6.469899 7.343676 4.227797 4.671451 11 12 13 14 15 11 P 0.000000 12 Cl 5.633642 0.000000 13 Cl 4.352280 3.625401 0.000000 14 Cl 5.632934 3.607912 3.625444 0.000000 15 Cl 2.406355 6.901978 4.377760 5.875399 0.000000 16 Cl 2.406318 7.817427 6.720408 7.815870 3.612250 17 Cl 2.406402 5.878514 4.380094 6.903542 3.633537 16 17 16 Cl 0.000000 17 Cl 3.612228 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 0.007677 1.035318 -0.000009 2 6 0 0.004003 1.061122 2.108152 3 6 0 1.354376 2.591027 0.000088 4 6 0 0.004149 1.061080 -2.108171 5 6 0 -1.480255 2.460047 -0.000101 6 8 0 2.100648 3.523207 0.000185 7 8 0 0.004372 1.112050 -3.298973 8 8 0 -2.310190 3.318466 -0.000167 9 8 0 0.004193 1.112137 3.298952 10 15 0 -1.835213 -0.707104 0.000003 11 15 0 1.912564 -0.628173 0.000003 12 17 0 -3.422943 -0.493251 1.803357 13 17 0 -1.667214 -3.103558 0.001344 14 17 0 -3.421836 -0.495132 -1.804554 15 17 0 2.206925 -2.179543 -1.815802 16 17 0 4.144689 0.270704 -0.002048 17 17 0 2.209288 -2.176909 1.817733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2170315 0.1582674 0.1367628 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.5430793685 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5037. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103208. 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. SCF Done: E(RB3LYP) = -617.524883951 A.U. after 13 cycles Convg = 0.3916D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5037. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000001007 -0.001325229 -0.002073481 2 6 0.001106367 -0.000026934 0.000323868 3 6 0.000000409 -0.000229663 -0.000511973 4 6 -0.001105702 -0.000028009 0.000324382 5 6 0.000000371 -0.000874021 0.000221782 6 8 0.000000451 0.000071390 0.000733214 7 8 0.001101456 0.000082568 -0.000069956 8 8 -0.000000383 0.000964505 -0.000067229 9 8 -0.001102206 0.000082331 -0.000070247 10 15 -0.000000255 0.000064179 -0.000669045 11 15 -0.000001387 -0.000782655 -0.000423650 12 17 0.000466338 -0.000413620 -0.000127503 13 17 0.000000690 0.001567025 0.001867101 14 17 -0.000467463 -0.000413649 -0.000125659 15 17 -0.000926972 0.000570952 0.000483585 16 17 -0.000000512 0.000118672 -0.000294384 17 17 0.000929805 0.000572157 0.000479195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073481 RMS 0.000696036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002413376 RMS 0.000562772 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.82D-04 DEPred=-1.34D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 4.60D-02 DXNew= 1.8508D+00 1.3788D-01 Trust test= 1.36D+00 RLast= 4.60D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03659 0.04200 0.04725 Eigenvalues --- 0.05210 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05458 0.05509 0.05643 0.07606 0.08161 Eigenvalues --- 0.09615 0.10486 0.10740 0.11274 0.13750 Eigenvalues --- 0.14228 0.15076 0.15175 0.15429 0.15471 Eigenvalues --- 0.15480 0.15878 0.18673 0.21102 0.25000 Eigenvalues --- 0.25000 0.25078 0.25173 0.25494 0.25986 Eigenvalues --- 0.27132 0.29343 0.30384 0.30384 0.30388 Eigenvalues --- 0.30397 1.40466 1.62019 1.62060 1.62088 RFO step: Lambda=-1.13833869D-04 EMin= 2.29991733D-03 Quartic linear search produced a step of 0.54466. Iteration 1 RMS(Cart)= 0.01815274 RMS(Int)= 0.00014410 Iteration 2 RMS(Cart)= 0.00014885 RMS(Int)= 0.00004463 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98415 0.00000 -0.00071 0.00030 -0.00042 3.98374 R2 3.88835 0.00021 0.00260 0.00161 0.00421 3.89256 R3 3.98415 0.00000 -0.00072 0.00030 -0.00042 3.98373 R4 3.89293 0.00009 0.00119 0.00084 0.00203 3.89496 R5 4.79271 -0.00092 -0.00837 -0.00823 -0.01660 4.77611 R6 4.77910 -0.00046 -0.00584 -0.00321 -0.00905 4.77005 R7 2.25235 0.00110 0.00144 0.00014 0.00158 2.25393 R8 2.25653 0.00074 0.00118 -0.00014 0.00104 2.25757 R9 2.25235 0.00110 0.00144 0.00014 0.00158 2.25393 R10 2.25636 0.00096 0.00124 0.00005 0.00129 2.25766 R11 4.55840 -0.00052 0.00274 -0.00351 -0.00077 4.55762 R12 4.53976 -0.00241 -0.00379 -0.01107 -0.01486 4.52489 R13 4.55841 -0.00052 0.00274 -0.00352 -0.00078 4.55762 R14 4.54735 -0.00119 0.00031 -0.00626 -0.00594 4.54141 R15 4.54728 -0.00032 0.00317 -0.00260 0.00057 4.54785 R16 4.54744 -0.00119 0.00032 -0.00626 -0.00594 4.54150 A1 1.56264 -0.00015 -0.00053 -0.00226 -0.00279 1.55984 A2 1.56112 -0.00006 -0.00099 -0.00090 -0.00190 1.55922 A3 1.57793 0.00015 0.00050 0.00219 0.00271 1.58064 A4 1.58015 0.00004 0.00097 0.00077 0.00175 1.58190 A5 1.56270 -0.00015 -0.00055 -0.00228 -0.00282 1.55988 A6 1.52060 -0.00013 0.00254 -0.00057 0.00197 1.52258 A7 1.57514 -0.00086 0.00006 -0.00302 -0.00296 1.57218 A8 1.56109 -0.00006 -0.00099 -0.00090 -0.00190 1.55919 A9 1.57798 0.00015 0.00046 0.00220 0.00268 1.58066 A10 1.58010 0.00004 0.00100 0.00076 0.00177 1.58187 A11 1.52109 0.00031 0.00214 0.00227 0.00441 1.52550 A12 1.66636 0.00069 -0.00474 0.00131 -0.00342 1.66293 A13 2.00135 0.00119 0.00649 0.00696 0.01334 2.01469 A14 2.25819 -0.00161 -0.00831 -0.01188 -0.02010 2.23809 A15 2.00156 0.00119 0.00648 0.00695 0.01332 2.01488 A16 1.70525 0.00000 -0.00136 -0.00032 -0.00162 1.70364 A17 1.68962 -0.00085 -0.00175 0.00022 -0.00181 1.68781 A18 1.70528 0.00000 -0.00136 -0.00031 -0.00160 1.70367 A19 2.11320 0.00017 0.00099 0.00051 0.00150 2.11470 A20 2.04091 -0.00005 0.00043 -0.00037 0.00006 2.04096 A21 2.11322 0.00017 0.00102 0.00051 0.00153 2.11475 A22 1.69785 -0.00009 -0.00012 -0.00049 -0.00060 1.69724 A23 1.71125 -0.00021 -0.00279 0.00003 -0.00276 1.70849 A24 1.69781 -0.00009 -0.00013 -0.00047 -0.00060 1.69722 A25 3.16379 -0.00024 0.00547 -0.00809 -0.00262 3.16117 A26 3.18002 -0.00002 0.00575 -0.00149 0.00427 3.18428 A27 3.16375 -0.00024 0.00546 -0.00806 -0.00260 3.16115 A28 3.18016 -0.00020 0.00730 -0.00754 -0.00024 3.17992 A29 3.16941 0.00007 0.00289 0.00121 0.00409 3.17350 A30 3.14164 0.00000 -0.00002 -0.00002 -0.00004 3.14160 A31 3.11376 -0.00007 -0.00290 -0.00120 -0.00410 3.10966 A32 3.14161 0.00000 0.00000 -0.00001 -0.00002 3.14159 D1 0.59460 -0.00031 -0.00406 -0.00573 -0.00985 0.58475 D2 -1.58017 -0.00006 -0.00097 -0.00096 -0.00192 -1.58209 D3 2.52792 0.00018 0.00214 0.00381 0.00602 2.53394 D4 -2.52687 -0.00018 -0.00206 -0.00374 -0.00587 -2.53274 D5 1.58154 0.00006 0.00103 0.00102 0.00205 1.58360 D6 -0.59355 0.00031 0.00415 0.00579 0.01000 -0.58355 D7 -0.96615 -0.00024 -0.00306 -0.00474 -0.00786 -0.97401 D8 -3.14092 0.00000 0.00004 0.00003 0.00007 -3.14085 D9 0.96717 0.00024 0.00315 0.00480 0.00801 0.97518 D10 2.17548 -0.00024 -0.00307 -0.00473 -0.00787 2.16762 D11 0.00071 0.00000 0.00002 0.00004 0.00006 0.00077 D12 -2.17438 0.00024 0.00313 0.00480 0.00800 -2.16638 D13 2.65694 0.00019 -0.00039 0.00305 0.00266 2.65960 D14 -1.56368 0.00016 0.00073 0.00244 0.00317 -1.56051 D15 0.49885 0.00013 0.00187 0.00186 0.00372 0.50257 D16 -2.06357 0.00003 -0.00092 0.00076 -0.00016 -2.06373 D17 -0.00101 0.00000 0.00020 0.00015 0.00035 -0.00065 D18 2.06152 -0.00003 0.00134 -0.00043 0.00090 2.06243 D19 -0.50083 -0.00013 -0.00147 -0.00154 -0.00301 -0.50384 D20 1.56173 -0.00016 -0.00035 -0.00215 -0.00249 1.55924 D21 -2.65892 -0.00019 0.00079 -0.00274 -0.00194 -2.66087 D22 1.07807 0.00003 -0.00095 0.00076 -0.00019 1.07789 D23 3.14064 0.00000 0.00018 0.00015 0.00033 3.14096 D24 -1.08002 -0.00003 0.00131 -0.00044 0.00088 -1.07914 Item Value Threshold Converged? Maximum Force 0.002413 0.002500 YES RMS Force 0.000563 0.001667 YES Maximum Displacement 0.091261 0.010000 NO RMS Displacement 0.018112 0.006667 NO Predicted change in Energy=-8.557187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986326 -0.035709 0.061819 2 6 0 -0.121519 -0.011337 0.083902 3 6 0 1.986650 0.080199 2.118411 4 6 0 4.094173 -0.010869 0.083143 5 6 0 1.986121 2.025346 0.045168 6 8 0 1.986827 0.198263 3.307217 7 8 0 5.285606 0.030892 0.119865 8 8 0 1.986006 3.219500 0.081302 9 8 0 -1.312947 0.030133 0.121079 10 15 0 1.985839 0.058338 -2.463840 11 15 0 1.986674 -2.556106 0.200373 12 17 0 0.183967 1.319899 -3.453009 13 17 0 1.984335 -1.766075 -4.014648 14 17 0 3.788364 1.318043 -3.454185 15 17 0 3.798289 -3.851028 -0.703314 16 17 0 1.988559 -3.526981 2.402466 17 17 0 0.173849 -3.851490 -0.700349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108102 0.000000 3 C 2.059856 2.931209 0.000000 4 C 2.108101 4.215692 2.931257 0.000000 5 C 2.061123 2.931164 2.842874 2.931126 0.000000 6 O 3.253820 3.857306 1.194653 3.857369 3.738876 7 O 3.300462 5.407409 3.857425 1.192729 3.856167 8 O 3.255268 3.857458 3.742329 3.857415 1.194701 9 O 3.300463 1.192729 3.857354 5.407409 3.856227 10 P 2.527410 3.307084 4.582303 3.307111 3.188141 11 P 2.524202 3.306643 3.260211 3.306589 4.584080 12 Cl 4.176145 3.791470 5.985586 5.437373 3.997831 13 Cl 4.428516 4.930703 6.404931 4.931942 5.554906 14 Cl 4.176395 5.438060 5.986006 3.791070 3.999229 15 Cl 4.292470 5.543269 5.167080 3.931016 6.194833 16 Cl 4.203286 4.710405 3.618348 4.709131 6.032014 17 Cl 4.292570 3.930530 5.166221 5.543751 6.194944 6 7 8 9 10 6 O 0.000000 7 O 4.590116 0.000000 8 O 4.419773 4.588688 0.000000 9 O 4.590016 6.598553 4.588762 0.000000 10 P 5.772752 4.191031 4.058410 4.191014 0.000000 11 P 4.151991 4.193088 5.776833 4.193140 3.732740 12 Cl 7.085832 6.360321 4.398543 4.083914 2.411791 13 Cl 7.580787 5.587636 6.452346 5.585935 2.394471 14 Cl 7.086325 4.083176 4.400421 6.361179 2.411790 15 Cl 5.980177 4.237811 7.341141 6.470531 4.654844 16 Cl 3.833539 5.360900 7.134621 5.362623 6.044456 17 Cl 5.978961 6.471143 7.341240 4.237016 4.656176 11 12 13 14 15 11 P 0.000000 12 Cl 5.623198 0.000000 13 Cl 4.288420 3.616628 0.000000 14 Cl 5.622358 3.604398 3.616687 0.000000 15 Cl 2.403211 6.882051 4.313048 5.855483 0.000000 16 Cl 2.406619 7.812514 6.654333 7.811140 3.609155 17 Cl 2.403259 5.858371 4.314092 6.882761 3.624441 16 17 16 Cl 0.000000 17 Cl 3.609146 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 -0.005270 1.038457 -0.000015 2 6 0 -0.002884 1.071172 -2.107862 3 6 0 -1.363707 2.586892 -0.000082 4 6 0 -0.002963 1.071192 2.107831 5 6 0 1.476797 2.470834 0.000032 6 8 0 -2.112517 3.517742 -0.000124 7 8 0 0.000830 1.126720 3.299261 8 8 0 2.303410 3.333399 0.000056 9 8 0 0.000917 1.126690 -3.299292 10 15 0 1.831647 -0.697498 0.000006 11 15 0 -1.900462 -0.628830 0.000000 12 17 0 3.425220 -0.519269 -1.801519 13 17 0 1.616780 -3.082308 -0.001415 14 17 0 3.423912 -0.521210 1.802878 15 17 0 -2.191445 -2.180838 1.811635 16 17 0 -4.136191 0.261860 0.001334 17 17 0 -2.193041 -2.179246 -1.812805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2171025 0.1590150 0.1372325 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.9784324713 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103208. 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. SCF Done: E(RB3LYP) = -617.524986335 A.U. after 18 cycles Convg = 0.6966D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5039. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000000832 0.000039852 0.000014859 2 6 -0.000841383 0.000017005 -0.000179519 3 6 0.000001040 0.000126470 0.000691081 4 6 0.000841658 0.000016469 -0.000178519 5 6 -0.000000400 0.000492316 0.000243555 6 8 -0.000000332 -0.000190357 -0.000730304 7 8 -0.000781868 -0.000032594 0.000044016 8 8 0.000000096 -0.000600254 -0.000125034 9 8 0.000781598 -0.000032143 0.000043583 10 15 -0.000001138 0.000288012 -0.000996127 11 15 -0.000002076 -0.001071266 -0.000219136 12 17 0.000345107 -0.000228878 0.000079801 13 17 0.000000516 0.000614588 0.000779751 14 17 -0.000345503 -0.000228829 0.000080447 15 17 -0.000417483 0.000316810 0.000355997 16 17 -0.000000416 0.000153091 -0.000259794 17 17 0.000421417 0.000319709 0.000355345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071266 RMS 0.000419214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000976162 RMS 0.000317043 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.02D-04 DEPred=-8.56D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 4.68D-02 DXNew= 1.8508D+00 1.4050D-01 Trust test= 1.20D+00 RLast= 4.68D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00230 0.03784 0.03955 0.04583 Eigenvalues --- 0.05198 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05461 0.05481 0.05845 0.07752 0.08841 Eigenvalues --- 0.09638 0.10477 0.10599 0.11119 0.13116 Eigenvalues --- 0.13768 0.14270 0.15144 0.15394 0.15471 Eigenvalues --- 0.15484 0.15650 0.17622 0.18778 0.25000 Eigenvalues --- 0.25000 0.25089 0.25135 0.25637 0.26065 Eigenvalues --- 0.26870 0.29327 0.30384 0.30384 0.30389 Eigenvalues --- 0.30396 1.46165 1.62035 1.62060 1.62141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.52898083D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27663 -0.27663 Iteration 1 RMS(Cart)= 0.00631548 RMS(Int)= 0.00001981 Iteration 2 RMS(Cart)= 0.00001909 RMS(Int)= 0.00001369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98374 0.00006 -0.00012 0.00013 0.00001 3.98375 R2 3.89256 -0.00004 0.00116 -0.00027 0.00090 3.89346 R3 3.98373 0.00006 -0.00012 0.00013 0.00001 3.98374 R4 3.89496 -0.00011 0.00056 -0.00078 -0.00022 3.89474 R5 4.77611 0.00007 -0.00459 0.00066 -0.00393 4.77218 R6 4.77005 0.00030 -0.00250 0.00235 -0.00015 4.76990 R7 2.25393 -0.00078 0.00044 -0.00047 -0.00004 2.25389 R8 2.25757 -0.00075 0.00029 -0.00047 -0.00018 2.25738 R9 2.25393 -0.00078 0.00044 -0.00047 -0.00004 2.25389 R10 2.25766 -0.00060 0.00036 -0.00037 -0.00002 2.25764 R11 4.55762 -0.00041 -0.00021 -0.00321 -0.00342 4.55420 R12 4.52489 -0.00098 -0.00411 -0.00458 -0.00869 4.51620 R13 4.55762 -0.00041 -0.00022 -0.00321 -0.00343 4.55420 R14 4.54141 -0.00062 -0.00164 -0.00362 -0.00526 4.53615 R15 4.54785 -0.00030 0.00016 -0.00288 -0.00272 4.54513 R16 4.54150 -0.00062 -0.00164 -0.00363 -0.00528 4.53623 A1 1.55984 0.00008 -0.00077 0.00125 0.00048 1.56033 A2 1.55922 0.00001 -0.00052 0.00035 -0.00018 1.55904 A3 1.58064 -0.00008 0.00075 -0.00125 -0.00050 1.58014 A4 1.58190 -0.00002 0.00048 -0.00033 0.00016 1.58206 A5 1.55988 0.00008 -0.00078 0.00125 0.00047 1.56035 A6 1.52258 -0.00022 0.00055 -0.00100 -0.00045 1.52212 A7 1.57218 -0.00077 -0.00082 -0.00329 -0.00411 1.56807 A8 1.55919 0.00001 -0.00052 0.00035 -0.00018 1.55902 A9 1.58066 -0.00008 0.00074 -0.00122 -0.00048 1.58018 A10 1.58187 -0.00002 0.00049 -0.00035 0.00014 1.58201 A11 1.52550 0.00005 0.00122 -0.00070 0.00052 1.52601 A12 1.66293 0.00094 -0.00095 0.00499 0.00404 1.66697 A13 2.01469 0.00037 0.00369 0.00130 0.00496 2.01965 A14 2.23809 -0.00069 -0.00556 -0.00284 -0.00838 2.22971 A15 2.01488 0.00037 0.00368 0.00130 0.00495 2.01983 A16 1.70364 0.00013 -0.00045 0.00021 -0.00022 1.70342 A17 1.68781 -0.00030 -0.00050 0.00034 -0.00024 1.68757 A18 1.70367 0.00013 -0.00044 0.00022 -0.00021 1.70346 A19 2.11470 0.00010 0.00042 0.00078 0.00120 2.11590 A20 2.04096 -0.00017 0.00002 -0.00201 -0.00199 2.03897 A21 2.11475 0.00010 0.00042 0.00077 0.00119 2.11594 A22 1.69724 -0.00003 -0.00017 -0.00107 -0.00124 1.69601 A23 1.70849 0.00000 -0.00076 0.00237 0.00160 1.71009 A24 1.69722 -0.00003 -0.00017 -0.00106 -0.00122 1.69599 A25 3.16117 0.00016 -0.00072 0.00514 0.00441 3.16558 A26 3.18428 -0.00028 0.00118 -0.00326 -0.00208 3.18220 A27 3.16115 0.00016 -0.00072 0.00513 0.00441 3.16556 A28 3.17992 -0.00023 -0.00007 -0.00145 -0.00152 3.17840 A29 3.17350 0.00000 0.00113 -0.00007 0.00106 3.17456 A30 3.14160 0.00000 -0.00001 0.00001 0.00000 3.14159 A31 3.10966 0.00000 -0.00113 0.00008 -0.00105 3.10860 A32 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D1 0.58475 -0.00005 -0.00272 -0.00071 -0.00345 0.58130 D2 -1.58209 0.00001 -0.00053 0.00043 -0.00011 -1.58220 D3 2.53394 0.00008 0.00167 0.00156 0.00324 2.53719 D4 -2.53274 -0.00008 -0.00162 -0.00151 -0.00315 -2.53589 D5 1.58360 -0.00001 0.00057 -0.00037 0.00020 1.58379 D6 -0.58355 0.00005 0.00277 0.00076 0.00354 -0.58001 D7 -0.97401 -0.00007 -0.00217 -0.00111 -0.00330 -0.97731 D8 -3.14085 0.00000 0.00002 0.00003 0.00005 -3.14081 D9 0.97518 0.00007 0.00222 0.00116 0.00339 0.97858 D10 2.16762 -0.00006 -0.00218 -0.00110 -0.00329 2.16432 D11 0.00077 0.00000 0.00002 0.00004 0.00005 0.00082 D12 -2.16638 0.00007 0.00221 0.00117 0.00340 -2.16298 D13 2.65960 0.00004 0.00074 0.00177 0.00250 2.66210 D14 -1.56051 -0.00007 0.00088 -0.00104 -0.00016 -1.56067 D15 0.50257 -0.00019 0.00103 -0.00383 -0.00280 0.49976 D16 -2.06373 0.00012 -0.00004 0.00298 0.00294 -2.06079 D17 -0.00065 0.00000 0.00010 0.00018 0.00028 -0.00037 D18 2.06243 -0.00012 0.00025 -0.00262 -0.00237 2.06006 D19 -0.50384 0.00019 -0.00083 0.00419 0.00336 -0.50047 D20 1.55924 0.00007 -0.00069 0.00139 0.00070 1.55994 D21 -2.66087 -0.00004 -0.00054 -0.00141 -0.00195 -2.66281 D22 1.07789 0.00012 -0.00005 0.00299 0.00294 1.08083 D23 3.14096 0.00000 0.00009 0.00019 0.00028 3.14124 D24 -1.07914 -0.00012 0.00024 -0.00261 -0.00237 -1.08151 Item Value Threshold Converged? Maximum Force 0.000976 0.002500 YES RMS Force 0.000317 0.001667 YES Maximum Displacement 0.023457 0.010000 NO RMS Displacement 0.006312 0.006667 YES Predicted change in Energy=-2.128860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986338 -0.035759 0.058156 2 6 0 -0.121519 -0.011090 0.079347 3 6 0 1.986731 0.073899 2.115566 4 6 0 4.094197 -0.010630 0.078476 5 6 0 1.986135 2.025224 0.048724 6 8 0 1.986951 0.185850 3.304865 7 8 0 5.285426 0.031831 0.120021 8 8 0 1.986025 3.219296 0.087225 9 8 0 -1.312740 0.031093 0.121408 10 15 0 1.985759 0.065744 -2.465132 11 15 0 1.986707 -2.555928 0.199364 12 17 0 0.185451 1.320913 -3.460847 13 17 0 1.984107 -1.763481 -4.003124 14 17 0 3.786752 1.318891 -3.462149 15 17 0 3.797739 -3.852406 -0.695820 16 17 0 1.988078 -3.519504 2.403088 17 17 0 0.174982 -3.852928 -0.693768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108108 0.000000 3 C 2.060331 2.932257 0.000000 4 C 2.108107 4.215716 2.932285 0.000000 5 C 2.061005 2.930822 2.842448 2.930787 0.000000 6 O 3.254264 3.858549 1.194556 3.858584 3.739753 7 O 3.300361 5.407268 3.855563 1.192710 3.855389 8 O 3.255185 3.857097 3.742685 3.857057 1.194692 9 O 3.300361 1.192710 3.855516 5.407268 3.855440 10 P 2.525329 3.304678 4.580706 3.304737 3.187324 11 P 2.524122 3.306845 3.253893 3.306761 4.583628 12 Cl 4.179370 3.794922 5.991330 5.438576 4.006945 13 Cl 4.413504 4.916411 6.388611 4.917767 5.547230 14 Cl 4.179606 5.439266 5.991743 3.794493 4.008410 15 Cl 4.291439 5.542308 5.157472 3.930224 6.195385 16 Cl 4.199427 4.707350 3.604888 4.706565 6.023873 17 Cl 4.291524 3.930056 5.157012 5.542550 6.195502 6 7 8 9 10 6 O 0.000000 7 O 4.587689 0.000000 8 O 4.422104 4.587707 0.000000 9 O 4.587626 6.598166 4.587773 0.000000 10 P 5.771247 4.191893 4.057021 4.191835 0.000000 11 P 4.142642 4.193369 5.776313 4.193460 3.738008 12 Cl 7.092858 6.363497 4.408486 4.091548 2.409980 13 Cl 7.563505 5.578725 6.446629 5.576868 2.389872 14 Cl 7.093345 4.090781 4.410466 6.364363 2.409978 15 Cl 5.965898 4.238644 7.341964 6.470427 4.665366 16 Cl 3.813509 5.356947 7.125633 5.358004 6.045956 17 Cl 5.965236 6.470722 7.342083 4.238331 4.666116 11 12 13 14 15 11 P 0.000000 12 Cl 5.627750 0.000000 13 Cl 4.276551 3.611469 0.000000 14 Cl 5.626816 3.601302 3.611537 0.000000 15 Cl 2.400427 6.888921 4.311744 5.864725 0.000000 16 Cl 2.405178 7.814399 6.642529 7.813213 3.604016 17 Cl 2.400467 5.867321 4.311677 6.888869 3.622758 16 17 16 Cl 0.000000 17 Cl 3.604027 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 -0.003708 1.035456 -0.000020 2 6 0 -0.000427 1.067689 -2.107879 3 6 0 -1.367815 2.579534 -0.000106 4 6 0 -0.000576 1.067737 2.107837 5 6 0 1.472656 2.473543 0.000039 6 8 0 -2.121714 3.506141 -0.000156 7 8 0 0.000273 1.127228 3.299062 8 8 0 2.297195 3.338080 0.000071 9 8 0 0.000476 1.127158 -3.299105 10 15 0 1.837580 -0.692822 0.000017 11 15 0 -1.899910 -0.630559 -0.000003 12 17 0 3.431170 -0.523134 -1.799894 13 17 0 1.611283 -3.071955 -0.001497 14 17 0 3.429712 -0.525183 1.801407 15 17 0 -2.197384 -2.177664 1.811080 16 17 0 -4.131944 0.265489 0.000719 17 17 0 -2.198260 -2.176866 -1.811678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2176025 0.1588750 0.1372796 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.2197713143 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103208. 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. SCF Done: E(RB3LYP) = -617.525010117 A.U. after 13 cycles Convg = 0.3231D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5039. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000000215 0.000573281 0.000082546 2 6 -0.000737831 0.000005351 0.000255926 3 6 0.000000790 -0.000091042 0.000501811 4 6 0.000738489 0.000005785 0.000255897 5 6 -0.000000616 0.000424052 0.000060308 6 8 -0.000000364 -0.000036103 -0.000593236 7 8 -0.000708448 -0.000038696 -0.000148948 8 8 0.000000170 -0.000547160 -0.000035791 9 8 0.000707994 -0.000038257 -0.000149490 10 15 -0.000000585 0.000193355 -0.000418478 11 15 -0.000003506 -0.000392713 -0.000204762 12 17 0.000075206 0.000005160 0.000026964 13 17 0.000000473 -0.000109459 0.000086220 14 17 -0.000074973 0.000005207 0.000026703 15 17 0.000001748 0.000009038 0.000101986 16 17 -0.000000092 0.000020736 0.000048779 17 17 0.000001761 0.000011466 0.000103565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738489 RMS 0.000285924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000714126 RMS 0.000192146 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.38D-05 DEPred=-2.13D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.8508D+00 6.9765D-02 Trust test= 1.12D+00 RLast= 2.33D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00230 0.03352 0.03838 0.04650 Eigenvalues --- 0.05219 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05457 0.05473 0.06461 0.07817 0.08527 Eigenvalues --- 0.09618 0.10485 0.10507 0.11655 0.12729 Eigenvalues --- 0.13738 0.14540 0.15184 0.15403 0.15471 Eigenvalues --- 0.15494 0.15649 0.16722 0.19366 0.25000 Eigenvalues --- 0.25000 0.25093 0.25149 0.25697 0.26269 Eigenvalues --- 0.26791 0.29661 0.30384 0.30384 0.30392 Eigenvalues --- 0.30423 1.44137 1.62051 1.62060 1.62113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.01410481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09901 -0.05641 -0.04260 Iteration 1 RMS(Cart)= 0.00350148 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98375 0.00003 -0.00002 0.00007 0.00006 3.98380 R2 3.89346 -0.00010 0.00027 -0.00047 -0.00020 3.89326 R3 3.98374 0.00003 -0.00002 0.00008 0.00006 3.98380 R4 3.89474 -0.00012 0.00006 -0.00077 -0.00070 3.89403 R5 4.77218 0.00028 -0.00110 0.00160 0.00050 4.77268 R6 4.76990 0.00036 -0.00040 0.00228 0.00188 4.77178 R7 2.25389 -0.00071 0.00006 -0.00039 -0.00033 2.25356 R8 2.25738 -0.00059 0.00003 -0.00033 -0.00031 2.25708 R9 2.25389 -0.00071 0.00006 -0.00039 -0.00033 2.25356 R10 2.25764 -0.00055 0.00005 -0.00030 -0.00025 2.25740 R11 4.55420 -0.00006 -0.00037 -0.00058 -0.00096 4.55325 R12 4.51620 0.00003 -0.00149 -0.00048 -0.00197 4.51423 R13 4.55420 -0.00006 -0.00037 -0.00058 -0.00096 4.55324 R14 4.53615 -0.00004 -0.00077 -0.00055 -0.00132 4.53483 R15 4.54513 0.00003 -0.00025 -0.00024 -0.00049 4.54464 R16 4.53623 -0.00004 -0.00078 -0.00056 -0.00134 4.53489 A1 1.56033 -0.00003 -0.00007 -0.00012 -0.00019 1.56014 A2 1.55904 0.00003 -0.00010 0.00032 0.00022 1.55926 A3 1.58014 0.00003 0.00007 0.00016 0.00023 1.58037 A4 1.58206 -0.00004 0.00009 -0.00035 -0.00026 1.58181 A5 1.56035 -0.00003 -0.00007 -0.00013 -0.00020 1.56015 A6 1.52212 0.00005 0.00004 0.00031 0.00035 1.52247 A7 1.56807 -0.00043 -0.00053 -0.00181 -0.00234 1.56573 A8 1.55902 0.00003 -0.00010 0.00033 0.00023 1.55925 A9 1.58018 0.00003 0.00007 0.00016 0.00023 1.58041 A10 1.58201 -0.00004 0.00009 -0.00035 -0.00026 1.58175 A11 1.52601 0.00016 0.00024 0.00054 0.00077 1.52679 A12 1.66697 0.00022 0.00025 0.00096 0.00121 1.66819 A13 2.01965 0.00008 0.00106 0.00055 0.00160 2.02125 A14 2.22971 -0.00036 -0.00169 -0.00181 -0.00348 2.22623 A15 2.01983 0.00008 0.00106 0.00055 0.00160 2.02143 A16 1.70342 0.00018 -0.00009 0.00070 0.00061 1.70403 A17 1.68757 -0.00009 -0.00010 -0.00039 -0.00051 1.68706 A18 1.70346 0.00018 -0.00009 0.00069 0.00060 1.70407 A19 2.11590 0.00008 0.00018 0.00078 0.00096 2.11686 A20 2.03897 -0.00016 -0.00020 -0.00162 -0.00182 2.03715 A21 2.11594 0.00008 0.00018 0.00078 0.00096 2.11690 A22 1.69601 0.00000 -0.00015 -0.00075 -0.00090 1.69511 A23 1.71009 -0.00001 0.00004 0.00132 0.00135 1.71145 A24 1.69599 0.00000 -0.00015 -0.00075 -0.00090 1.69510 A25 3.16558 -0.00028 0.00033 -0.00399 -0.00367 3.16191 A26 3.18220 0.00003 -0.00002 0.00090 0.00088 3.18308 A27 3.16556 -0.00028 0.00033 -0.00399 -0.00366 3.16190 A28 3.17840 -0.00003 -0.00016 0.00025 0.00009 3.17849 A29 3.17456 -0.00004 0.00028 -0.00060 -0.00032 3.17424 A30 3.14159 0.00000 0.00000 0.00001 0.00000 3.14160 A31 3.10860 0.00004 -0.00028 0.00061 0.00033 3.10894 A32 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 D1 0.58130 0.00004 -0.00076 0.00015 -0.00062 0.58069 D2 -1.58220 0.00003 -0.00009 0.00028 0.00019 -1.58201 D3 2.53719 0.00003 0.00058 0.00042 0.00101 2.53819 D4 -2.53589 -0.00003 -0.00056 -0.00050 -0.00107 -2.53696 D5 1.58379 -0.00003 0.00011 -0.00037 -0.00026 1.58353 D6 -0.58001 -0.00004 0.00078 -0.00023 0.00056 -0.57945 D7 -0.97731 0.00001 -0.00066 -0.00017 -0.00084 -0.97815 D8 -3.14081 0.00000 0.00001 -0.00004 -0.00003 -3.14084 D9 0.97858 -0.00001 0.00068 0.00010 0.00078 0.97936 D10 2.16432 0.00001 -0.00066 -0.00018 -0.00084 2.16348 D11 0.00082 0.00000 0.00001 -0.00005 -0.00004 0.00078 D12 -2.16298 -0.00001 0.00068 0.00010 0.00078 -2.16220 D13 2.66210 0.00012 0.00036 0.00212 0.00248 2.66458 D14 -1.56067 0.00003 0.00012 0.00016 0.00028 -1.56039 D15 0.49976 -0.00005 -0.00012 -0.00180 -0.00192 0.49784 D16 -2.06079 0.00008 0.00028 0.00198 0.00226 -2.05852 D17 -0.00037 0.00000 0.00004 0.00002 0.00006 -0.00031 D18 2.06006 -0.00008 -0.00020 -0.00194 -0.00214 2.05792 D19 -0.50047 0.00005 0.00020 0.00183 0.00204 -0.49844 D20 1.55994 -0.00003 -0.00004 -0.00013 -0.00016 1.55978 D21 -2.66281 -0.00012 -0.00028 -0.00209 -0.00236 -2.66517 D22 1.08083 0.00008 0.00028 0.00198 0.00226 1.08309 D23 3.14124 0.00000 0.00004 0.00002 0.00006 3.14130 D24 -1.08151 -0.00008 -0.00020 -0.00194 -0.00214 -1.08365 Item Value Threshold Converged? Maximum Force 0.000714 0.002500 YES RMS Force 0.000192 0.001667 YES Maximum Displacement 0.009870 0.010000 YES RMS Displacement 0.003501 0.006667 YES Predicted change in Energy=-4.775442D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1081 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0603 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.1081 -DE/DX = 0.0 ! ! R4 R(1,5) 2.061 -DE/DX = -0.0001 ! ! R5 R(1,10) 2.5253 -DE/DX = 0.0003 ! ! R6 R(1,11) 2.5241 -DE/DX = 0.0004 ! ! R7 R(2,9) 1.1927 -DE/DX = -0.0007 ! ! R8 R(3,6) 1.1946 -DE/DX = -0.0006 ! ! R9 R(4,7) 1.1927 -DE/DX = -0.0007 ! ! R10 R(5,8) 1.1947 -DE/DX = -0.0005 ! ! R11 R(10,12) 2.41 -DE/DX = -0.0001 ! ! R12 R(10,13) 2.3899 -DE/DX = 0.0 ! ! R13 R(10,14) 2.41 -DE/DX = -0.0001 ! ! R14 R(11,15) 2.4004 -DE/DX = 0.0 ! ! R15 R(11,16) 2.4052 -DE/DX = 0.0 ! ! R16 R(11,17) 2.4005 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.4001 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.3265 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.5354 -DE/DX = 0.0 ! ! A4 A(2,1,11) 90.6456 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.4012 -DE/DX = 0.0 ! ! A6 A(3,1,5) 87.2113 -DE/DX = 0.0001 ! ! A7 A(3,1,11) 89.8439 -DE/DX = -0.0004 ! ! A8 A(4,1,5) 89.3252 -DE/DX = 0.0 ! ! A9 A(4,1,10) 90.5375 -DE/DX = 0.0 ! ! A10 A(4,1,11) 90.6427 -DE/DX = 0.0 ! ! A11 A(5,1,10) 87.4342 -DE/DX = 0.0002 ! ! A12 A(10,1,11) 95.5106 -DE/DX = 0.0002 ! ! A13 A(1,10,12) 115.7175 -DE/DX = 0.0001 ! ! A14 A(1,10,13) 127.7532 -DE/DX = -0.0004 ! ! A15 A(1,10,14) 115.7279 -DE/DX = 0.0001 ! ! A16 A(12,10,13) 97.5987 -DE/DX = 0.0002 ! ! A17 A(12,10,14) 96.6907 -DE/DX = -0.0001 ! ! A18 A(13,10,14) 97.6012 -DE/DX = 0.0002 ! ! A19 A(1,11,15) 121.232 -DE/DX = 0.0001 ! ! A20 A(1,11,16) 116.8243 -DE/DX = -0.0002 ! ! A21 A(1,11,17) 121.2344 -DE/DX = 0.0001 ! ! A22 A(15,11,16) 97.1739 -DE/DX = 0.0 ! ! A23 A(15,11,17) 97.981 -DE/DX = 0.0 ! ! A24 A(16,11,17) 97.1733 -DE/DX = 0.0 ! ! A25 L(1,2,9,10,-1) 181.3744 -DE/DX = -0.0003 ! ! A26 L(1,3,6,11,-1) 182.3266 -DE/DX = 0.0 ! ! A27 L(1,4,7,10,-1) 181.3732 -DE/DX = -0.0003 ! ! A28 L(1,5,8,10,-1) 182.109 -DE/DX = 0.0 ! ! A29 L(1,2,9,10,-2) 181.889 -DE/DX = 0.0 ! ! A30 L(1,3,6,11,-2) 180.0 -DE/DX = 0.0 ! ! A31 L(1,4,7,10,-2) 178.1099 -DE/DX = 0.0 ! ! A32 L(1,5,8,10,-2) 179.9999 -DE/DX = 0.0 ! ! D1 D(2,1,10,12) 33.3062 -DE/DX = 0.0 ! ! D2 D(2,1,10,13) -90.6532 -DE/DX = 0.0 ! ! D3 D(2,1,10,14) 145.37 -DE/DX = 0.0 ! ! D4 D(4,1,10,12) -145.296 -DE/DX = 0.0 ! ! D5 D(4,1,10,13) 90.7446 -DE/DX = 0.0 ! ! D6 D(4,1,10,14) -33.2321 -DE/DX = 0.0 ! ! D7 D(5,1,10,12) -55.9956 -DE/DX = 0.0 ! ! D8 D(5,1,10,13) -179.955 -DE/DX = 0.0 ! ! D9 D(5,1,10,14) 56.0682 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) 124.0065 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) 0.0471 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) -123.9297 -DE/DX = 0.0 ! ! D13 D(2,1,11,15) 152.5272 -DE/DX = 0.0001 ! ! D14 D(2,1,11,16) -89.4198 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 28.6344 -DE/DX = -0.0001 ! ! D16 D(3,1,11,15) -118.0745 -DE/DX = 0.0001 ! ! D17 D(3,1,11,16) -0.0215 -DE/DX = 0.0 ! ! D18 D(3,1,11,17) 118.0327 -DE/DX = -0.0001 ! ! D19 D(4,1,11,15) -28.6751 -DE/DX = 0.0001 ! ! D20 D(4,1,11,16) 89.378 -DE/DX = 0.0 ! ! D21 D(4,1,11,17) -152.5679 -DE/DX = -0.0001 ! ! D22 D(10,1,11,15) 61.927 -DE/DX = 0.0001 ! ! D23 D(10,1,11,16) 179.98 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) -61.9658 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.986338 -0.035759 0.058156 2 6 0 -0.121519 -0.011090 0.079347 3 6 0 1.986731 0.073899 2.115566 4 6 0 4.094197 -0.010630 0.078476 5 6 0 1.986135 2.025224 0.048724 6 8 0 1.986951 0.185850 3.304865 7 8 0 5.285426 0.031831 0.120021 8 8 0 1.986025 3.219296 0.087225 9 8 0 -1.312740 0.031093 0.121408 10 15 0 1.985759 0.065744 -2.465132 11 15 0 1.986707 -2.555928 0.199364 12 17 0 0.185451 1.320913 -3.460847 13 17 0 1.984107 -1.763481 -4.003124 14 17 0 3.786752 1.318891 -3.462149 15 17 0 3.797739 -3.852406 -0.695820 16 17 0 1.988078 -3.519504 2.403088 17 17 0 0.174982 -3.852928 -0.693768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108108 0.000000 3 C 2.060331 2.932257 0.000000 4 C 2.108107 4.215716 2.932285 0.000000 5 C 2.061005 2.930822 2.842448 2.930787 0.000000 6 O 3.254264 3.858549 1.194556 3.858584 3.739753 7 O 3.300361 5.407268 3.855563 1.192710 3.855389 8 O 3.255185 3.857097 3.742685 3.857057 1.194692 9 O 3.300361 1.192710 3.855516 5.407268 3.855440 10 P 2.525329 3.304678 4.580706 3.304737 3.187324 11 P 2.524122 3.306845 3.253893 3.306761 4.583628 12 Cl 4.179370 3.794922 5.991330 5.438576 4.006945 13 Cl 4.413504 4.916411 6.388611 4.917767 5.547230 14 Cl 4.179606 5.439266 5.991743 3.794493 4.008410 15 Cl 4.291439 5.542308 5.157472 3.930224 6.195385 16 Cl 4.199427 4.707350 3.604888 4.706565 6.023873 17 Cl 4.291524 3.930056 5.157012 5.542550 6.195502 6 7 8 9 10 6 O 0.000000 7 O 4.587689 0.000000 8 O 4.422104 4.587707 0.000000 9 O 4.587626 6.598166 4.587773 0.000000 10 P 5.771247 4.191893 4.057021 4.191835 0.000000 11 P 4.142642 4.193369 5.776313 4.193460 3.738008 12 Cl 7.092858 6.363497 4.408486 4.091548 2.409980 13 Cl 7.563505 5.578725 6.446629 5.576868 2.389872 14 Cl 7.093345 4.090781 4.410466 6.364363 2.409978 15 Cl 5.965898 4.238644 7.341964 6.470427 4.665366 16 Cl 3.813509 5.356947 7.125633 5.358004 6.045956 17 Cl 5.965236 6.470722 7.342083 4.238331 4.666116 11 12 13 14 15 11 P 0.000000 12 Cl 5.627750 0.000000 13 Cl 4.276551 3.611469 0.000000 14 Cl 5.626816 3.601302 3.611537 0.000000 15 Cl 2.400427 6.888921 4.311744 5.864725 0.000000 16 Cl 2.405178 7.814399 6.642529 7.813213 3.604016 17 Cl 2.400467 5.867321 4.311677 6.888869 3.622758 16 17 16 Cl 0.000000 17 Cl 3.604027 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 -0.003708 1.035456 -0.000020 2 6 0 -0.000427 1.067689 -2.107879 3 6 0 -1.367815 2.579534 -0.000106 4 6 0 -0.000576 1.067737 2.107837 5 6 0 1.472656 2.473543 0.000039 6 8 0 -2.121714 3.506141 -0.000156 7 8 0 0.000273 1.127228 3.299062 8 8 0 2.297195 3.338080 0.000071 9 8 0 0.000476 1.127158 -3.299105 10 15 0 1.837580 -0.692822 0.000017 11 15 0 -1.899910 -0.630559 -0.000003 12 17 0 3.431170 -0.523134 -1.799894 13 17 0 1.611283 -3.071955 -0.001497 14 17 0 3.429712 -0.525183 1.801407 15 17 0 -2.197384 -2.177664 1.811080 16 17 0 -4.131944 0.265489 0.000719 17 17 0 -2.198260 -2.176866 -1.811678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2176025 0.1588750 0.1372796 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15444 -19.15397 -19.14931 -19.14928 -10.20199 Alpha occ. eigenvalues -- -10.20164 -10.19108 -10.19101 -2.49151 -1.52391 Alpha occ. eigenvalues -- -1.52311 -1.51642 -1.17168 -1.17135 -1.16586 Alpha occ. eigenvalues -- -1.16577 -0.83744 -0.83601 -0.80184 -0.80120 Alpha occ. eigenvalues -- -0.80036 -0.79942 -0.66217 -0.65416 -0.59361 Alpha occ. eigenvalues -- -0.57803 -0.57773 -0.56442 -0.47695 -0.47302 Alpha occ. eigenvalues -- -0.47034 -0.46896 -0.46437 -0.45769 -0.45337 Alpha occ. eigenvalues -- -0.45179 -0.45122 -0.44961 -0.44796 -0.42225 Alpha occ. eigenvalues -- -0.42166 -0.41373 -0.41300 -0.39922 -0.39917 Alpha occ. eigenvalues -- -0.39837 -0.33583 -0.33534 -0.33352 -0.33341 Alpha occ. eigenvalues -- -0.32497 -0.32359 -0.32227 -0.32081 -0.31960 Alpha occ. eigenvalues -- -0.31755 -0.31750 -0.31574 -0.26635 -0.26041 Alpha occ. eigenvalues -- -0.25987 Alpha virt. eigenvalues -- -0.16288 -0.16181 -0.13457 -0.13428 -0.12599 Alpha virt. eigenvalues -- -0.11936 -0.04764 -0.04552 -0.03450 -0.02550 Alpha virt. eigenvalues -- -0.02116 -0.00778 0.01527 0.01919 0.03871 Alpha virt. eigenvalues -- 0.05218 0.11634 0.16277 0.22327 0.33357 Alpha virt. eigenvalues -- 0.51899 0.53001 0.54886 0.56581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.035771 0.264961 0.282430 0.264961 0.281038 -0.011363 2 C 0.264961 4.980625 -0.000527 -0.000454 -0.000454 -0.000086 3 C 0.282430 -0.000527 4.963656 -0.000527 -0.000088 0.514774 4 C 0.264961 -0.000454 -0.000527 4.980625 -0.000454 -0.000086 5 C 0.281038 -0.000454 -0.000088 -0.000454 4.966033 -0.000142 6 O -0.011363 -0.000086 0.514774 -0.000086 -0.000142 7.530052 7 O -0.010734 0.000000 -0.000084 0.516338 -0.000083 0.000000 8 O -0.011050 -0.000088 -0.000140 -0.000088 0.514436 0.000000 9 O -0.010734 0.516337 -0.000084 0.000000 -0.000083 0.000000 10 P 0.084888 0.001032 -0.001602 0.001031 0.002200 0.000005 11 P 0.087950 0.001033 0.001201 0.001034 -0.001606 -0.000659 12 Cl -0.017244 -0.001189 0.000001 0.000008 -0.000601 0.000000 13 Cl -0.013693 -0.000013 0.000000 -0.000012 0.000007 0.000000 14 Cl -0.017241 0.000008 0.000001 -0.001191 -0.000598 0.000000 15 Cl -0.015544 0.000006 0.000007 -0.000846 0.000001 0.000000 16 Cl -0.017520 -0.000035 -0.001846 -0.000035 0.000001 -0.000015 17 Cl -0.015543 -0.000847 0.000007 0.000006 0.000001 0.000000 7 8 9 10 11 12 1 Mo -0.010734 -0.011050 -0.010734 0.084888 0.087950 -0.017244 2 C 0.000000 -0.000088 0.516337 0.001032 0.001033 -0.001189 3 C -0.000084 -0.000140 -0.000084 -0.001602 0.001201 0.000001 4 C 0.516338 -0.000088 0.000000 0.001031 0.001034 0.000008 5 C -0.000083 0.514436 -0.000083 0.002200 -0.001606 -0.000601 6 O 0.000000 0.000000 0.000000 0.000005 -0.000659 0.000000 7 O 7.525883 0.000000 0.000000 -0.000568 -0.000573 0.000000 8 O 0.000000 7.530839 0.000000 -0.000812 0.000005 0.000020 9 O 0.000000 0.000000 7.525885 -0.000568 -0.000573 0.000035 10 P -0.000568 -0.000812 -0.000568 4.183957 0.003061 0.150396 11 P -0.000573 0.000005 -0.000573 0.003061 4.178589 0.000065 12 Cl 0.000000 0.000020 0.000035 0.150396 0.000065 7.115993 13 Cl 0.000000 0.000000 0.000000 0.159322 -0.002609 -0.015647 14 Cl 0.000035 0.000020 0.000000 0.150393 0.000065 -0.015781 15 Cl 0.000039 0.000000 0.000000 -0.000875 0.153956 0.000000 16 Cl 0.000000 0.000000 0.000000 0.000049 0.153326 0.000000 17 Cl 0.000000 0.000000 0.000039 -0.000873 0.153946 0.000000 13 14 15 16 17 1 Mo -0.013693 -0.017241 -0.015544 -0.017520 -0.015543 2 C -0.000013 0.000008 0.000006 -0.000035 -0.000847 3 C 0.000000 0.000001 0.000007 -0.001846 0.000007 4 C -0.000012 -0.001191 -0.000846 -0.000035 0.000006 5 C 0.000007 -0.000598 0.000001 0.000001 0.000001 6 O 0.000000 0.000000 0.000000 -0.000015 0.000000 7 O 0.000000 0.000035 0.000039 0.000000 0.000000 8 O 0.000000 0.000020 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000039 10 P 0.159322 0.150393 -0.000875 0.000049 -0.000873 11 P -0.002609 0.000065 0.153956 0.153326 0.153946 12 Cl -0.015647 -0.015781 0.000000 0.000000 0.000000 13 Cl 7.065106 -0.015646 -0.000001 0.000000 -0.000002 14 Cl -0.015646 7.115968 0.000000 0.000000 0.000000 15 Cl -0.000001 0.000000 7.089829 -0.015637 -0.015533 16 Cl 0.000000 0.000000 -0.015637 7.113523 -0.015637 17 Cl -0.000002 0.000000 -0.015533 -0.015637 7.089851 Mulliken atomic charges: 1 1 Mo -0.161330 2 C 0.239690 3 C 0.242821 4 C 0.239691 5 C 0.240393 6 O -0.032478 7 O -0.030253 8 O -0.033144 9 O -0.030254 10 P 0.268962 11 P 0.271791 12 Cl -0.216054 13 Cl -0.176812 14 Cl -0.216033 15 Cl -0.195400 16 Cl -0.216174 17 Cl -0.195415 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.161330 2 C 0.239690 3 C 0.242821 4 C 0.239691 5 C 0.240393 6 O -0.032478 7 O -0.030253 8 O -0.033144 9 O -0.030254 10 P 0.268962 11 P 0.271791 12 Cl -0.216054 13 Cl -0.176812 14 Cl -0.216033 15 Cl -0.195400 16 Cl -0.216174 17 Cl -0.195415 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4953.8873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0933 Y= 8.4921 Z= -0.0001 Tot= 8.4926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.6913 YY= -160.6496 ZZ= -162.0985 XY= 0.0545 XZ= 0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8782 YY= 10.1636 ZZ= 8.7146 XY= 0.0545 XZ= 0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8385 YYY= 95.4596 ZZZ= -0.0049 XYY= 3.1503 XXY= 46.1554 XXZ= 0.0019 XZZ= -5.3405 YZZ= 32.5717 YYZ= 0.0007 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5372.9200 YYYY= -2961.6799 ZZZZ= -2006.3544 XXXY= 12.1401 XXXZ= 0.0264 YYYX= -0.3098 YYYZ= 0.0024 ZZZX= -0.0137 ZZZY= 0.0021 XXYY= -1370.8240 XXZZ= -1211.6030 YYZZ= -822.1178 XXYZ= 0.0053 YYXZ= -0.0022 ZZXY= -2.6067 N-N= 9.662197713143D+02 E-N=-3.317809281668D+03 KE= 4.993844401074D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\LANL2MB\C4Cl6Mo1O4P2\SCAN-USER-1\06-Ma r-2011\0\\# opt=loose b3lyp/lanl2mb geom=connectivity\\Cis_Optimisatio n_lanl2mb\\0,1\Mo,1.9863379651,-0.0357590867,0.0581557321\C,-0.1215187 814,-0.0110897211,0.0793468978\C,1.9867310035,0.0738994427,2.115566457 7\C,4.0941970378,-0.010629901,0.0784764045\C,1.9861349596,2.0252243395 ,0.048723707\O,1.9869514925,0.1858503856,3.3048651435\O,5.2854263439,0 .0318310078,0.1200205247\O,1.9860253447,3.2192960819,0.0872252555\O,-1 .31273988,0.0310933001,0.1214082533\P,1.9857588042,0.0657443538,-2.465 1320131\P,1.9867069657,-2.5559279523,0.1993643676\Cl,0.1854507556,1.32 0912642,-3.4608470701\Cl,1.984106523,-1.7634807281,-4.0031240477\Cl,3. 7867516208,1.3188905935,-3.4621488592\Cl,3.7977394694,-3.8524056215,-0 .6958197059\Cl,1.9880779116,-3.5195039117,2.4030882242\Cl,0.1749816029 ,-3.8529278681,-0.6937684582\\Version=EM64L-G09RevB.01\State=1-A\HF=-6 17.5250101\RMSD=3.231e-09\RMSF=2.859e-04\Dipole=0.0002351,2.3160063,2. 4083202\Quadrupole=6.4791132,-3.3838008,-3.0953124,0.0040717,-0.003514 1,10.7950362\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 10 minutes 56.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 6 10:46:42 2011.