Entering Link 1 = C:\G03W\l1.exe PID= 3992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ha508\Computational3rdYearLab\hoss.Mo(CO)4(PCl3)2bh3_o pt.chk ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=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; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Mo(CO)4(PCl3)2 optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.45614 0.54386 0. P -0.45614 0.54386 2.34 P -0.45614 0.54386 -2.34 C -0.45614 2.60386 0. C 1.60386 0.54386 0. C -0.45614 -1.51614 0. C -2.51614 0.54386 0. O -3.1706 -0.4944 -0.00201 O 0.78228 3.31886 0. O 2.31886 1.78228 0. O 0.78228 -2.23114 0. Cl 1.20951 1.50552 3.02 Cl -2.12179 1.50552 3.02 Cl -0.45614 -1.37947 3.02 Cl -0.45614 2.46719 -3.02 Cl 1.20951 -0.41781 -3.02 Cl -2.12179 -0.41781 -3.02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.34 estimate D2E/DX2 ! ! R2 R(1,3) 2.34 estimate D2E/DX2 ! ! R3 R(1,4) 2.06 estimate D2E/DX2 ! ! R4 R(1,5) 2.06 estimate D2E/DX2 ! ! R5 R(1,6) 2.06 estimate D2E/DX2 ! ! R6 R(1,7) 2.06 estimate D2E/DX2 ! ! R7 R(2,12) 2.04 estimate D2E/DX2 ! ! R8 R(2,13) 2.04 estimate D2E/DX2 ! ! R9 R(2,14) 2.04 estimate D2E/DX2 ! ! R10 R(3,15) 2.04 estimate D2E/DX2 ! ! R11 R(3,16) 2.04 estimate D2E/DX2 ! ! R12 R(3,17) 2.04 estimate D2E/DX2 ! ! R13 R(4,9) 1.43 estimate D2E/DX2 ! ! R14 R(5,10) 1.43 estimate D2E/DX2 ! ! R15 R(6,11) 1.43 estimate D2E/DX2 ! ! R16 R(7,8) 1.2273 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 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(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(3,1,7) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A10 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A14 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A15 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,2,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,2,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A19 A(1,3,15) 109.4712 estimate D2E/DX2 ! ! A20 A(1,3,16) 109.4712 estimate D2E/DX2 ! ! A21 A(1,3,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,3,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,3,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,3,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,4,9) 120.0 estimate D2E/DX2 ! ! A26 A(1,5,10) 120.0 estimate D2E/DX2 ! ! A27 A(1,6,11) 120.0 estimate D2E/DX2 ! ! A28 A(1,7,8) 122.2249 estimate D2E/DX2 ! ! A29 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! ! A30 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A31 L(5,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 60.0 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,12) 30.0 estimate D2E/DX2 ! ! D5 D(5,1,2,13) 150.0 estimate D2E/DX2 ! ! D6 D(5,1,2,14) -90.0 estimate D2E/DX2 ! ! D7 D(6,1,2,12) 120.0 estimate D2E/DX2 ! ! D8 D(6,1,2,13) -120.0 estimate D2E/DX2 ! ! D9 D(6,1,2,14) 0.0 estimate D2E/DX2 ! ! D10 D(7,1,2,12) -150.0 estimate D2E/DX2 ! ! D11 D(7,1,2,13) -30.0 estimate D2E/DX2 ! ! D12 D(7,1,2,14) 90.0 estimate D2E/DX2 ! ! D13 D(12,2,3,15) -60.0 estimate D2E/DX2 ! ! D14 D(12,2,3,16) 60.0 estimate D2E/DX2 ! ! D15 D(12,2,3,17) 180.0 estimate D2E/DX2 ! ! D16 D(13,2,3,15) 60.0 estimate D2E/DX2 ! ! D17 D(13,2,3,16) 180.0 estimate D2E/DX2 ! ! D18 D(13,2,3,17) -60.0 estimate D2E/DX2 ! ! D19 D(14,2,3,15) 180.0 estimate D2E/DX2 ! ! D20 D(14,2,3,16) -60.0 estimate D2E/DX2 ! ! D21 D(14,2,3,17) 60.0 estimate D2E/DX2 ! ! D22 D(4,1,3,15) 0.0 estimate D2E/DX2 ! ! D23 D(4,1,3,16) 120.0 estimate D2E/DX2 ! ! D24 D(4,1,3,17) -120.0 estimate D2E/DX2 ! ! D25 D(5,1,3,15) -90.0 estimate D2E/DX2 ! ! D26 D(5,1,3,16) 30.0 estimate D2E/DX2 ! ! D27 D(5,1,3,17) 150.0 estimate D2E/DX2 ! ! D28 D(6,1,3,15) 180.0 estimate D2E/DX2 ! ! D29 D(6,1,3,16) -60.0 estimate D2E/DX2 ! ! D30 D(6,1,3,17) 60.0 estimate D2E/DX2 ! ! D31 D(7,1,3,15) 90.0 estimate D2E/DX2 ! ! D32 D(7,1,3,16) -150.0 estimate D2E/DX2 ! ! D33 D(7,1,3,17) -30.0 estimate D2E/DX2 ! ! D34 D(2,1,4,9) 90.0 estimate D2E/DX2 ! ! D35 D(3,1,4,9) -90.0 estimate D2E/DX2 ! ! D36 D(5,1,4,9) 0.0 estimate D2E/DX2 ! ! D37 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D38 D(9,4,6,11) 0.0 estimate D2E/DX2 ! ! D39 D(2,1,5,10) -90.0 estimate D2E/DX2 ! ! D40 D(3,1,5,10) 90.0 estimate D2E/DX2 ! ! D41 D(4,1,5,10) 0.0 estimate D2E/DX2 ! ! D42 D(6,1,5,10) 180.0 estimate D2E/DX2 ! ! D43 D(10,5,7,8) 179.8889 estimate D2E/DX2 ! ! D44 D(2,1,6,11) -90.0 estimate D2E/DX2 ! ! D45 D(3,1,6,11) 90.0 estimate D2E/DX2 ! ! D46 D(5,1,6,11) 0.0 estimate D2E/DX2 ! ! D47 D(7,1,6,11) 180.0 estimate D2E/DX2 ! ! D48 D(2,1,7,8) -90.1111 estimate D2E/DX2 ! ! D49 D(3,1,7,8) 89.8889 estimate D2E/DX2 ! ! D50 D(4,1,7,8) 179.8889 estimate D2E/DX2 ! ! D51 D(6,1,7,8) -0.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 102 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.456140 0.543860 0.000000 2 15 0 -0.456140 0.543860 2.340000 3 15 0 -0.456140 0.543860 -2.340000 4 6 0 -0.456140 2.603860 0.000000 5 6 0 1.603860 0.543860 0.000000 6 6 0 -0.456140 -1.516140 0.000000 7 6 0 -2.516140 0.543860 0.000000 8 8 0 -3.170600 -0.494401 -0.002013 9 8 0 0.782276 3.318860 0.000000 10 8 0 2.318860 1.782276 0.000000 11 8 0 0.782276 -2.231140 0.000000 12 17 0 1.209513 1.505525 3.020000 13 17 0 -2.121793 1.505525 3.020000 14 17 0 -0.456140 -1.379471 3.020000 15 17 0 -0.456140 2.467190 -3.020000 16 17 0 1.209513 -0.417806 -3.020000 17 17 0 -2.121793 -0.417806 -3.020000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.340000 0.000000 3 P 2.340000 4.680000 0.000000 4 C 2.060000 3.117563 3.117563 0.000000 5 C 2.060000 3.117563 3.117563 2.913280 0.000000 6 C 2.060000 3.117563 3.117563 4.120000 2.913280 7 C 2.060000 3.117563 3.117563 2.913280 4.120000 8 O 2.906249 3.732466 3.729941 4.119164 4.886047 9 O 3.038799 3.835349 3.835349 1.430000 2.894067 10 O 3.038799 3.835349 3.835349 2.894067 1.430000 11 O 3.038799 3.835349 3.835349 4.991082 2.894067 12 Cl 3.580447 2.040000 5.694629 3.619550 3.193855 13 Cl 3.580447 2.040000 5.694629 3.619550 4.891389 14 Cl 3.580447 2.040000 5.694629 4.998732 4.130763 15 Cl 3.580447 5.694629 2.040000 3.023091 4.130763 16 Cl 3.580447 5.694629 2.040000 4.585331 3.193855 17 Cl 3.580447 5.694629 2.040000 4.585331 4.891389 6 7 8 9 10 6 C 0.000000 7 C 2.913280 0.000000 8 O 2.900387 1.227317 0.000000 9 O 4.991082 4.310473 5.492376 0.000000 10 O 4.310473 4.991082 5.942847 2.173057 0.000000 11 O 1.430000 4.310473 4.317580 5.550000 4.297511 12 Cl 4.585331 4.891389 5.684862 3.548396 3.229186 13 Cl 4.585331 3.193855 3.772567 4.565326 5.377396 14 Cl 3.023091 4.130763 4.157428 5.720873 5.178578 15 Cl 4.998732 4.130763 5.024695 3.373339 4.158140 16 Cl 3.619550 4.891389 5.319727 4.823443 3.897616 17 Cl 3.619550 3.193855 3.195952 5.613972 5.803461 11 12 13 14 15 11 O 0.000000 12 Cl 4.823443 0.000000 13 Cl 5.613972 3.331306 0.000000 14 Cl 3.373339 3.331306 3.331306 0.000000 15 Cl 5.720873 6.338833 6.338833 7.160894 0.000000 16 Cl 3.548396 6.338833 7.160894 6.338833 3.331306 17 Cl 4.565326 7.160894 6.338833 6.338833 3.331306 16 17 16 Cl 0.000000 17 Cl 3.331306 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 -0.000064 -0.067101 -0.057751 2 15 0 -2.340064 -0.067255 -0.057813 3 15 0 2.339936 -0.066946 -0.057689 4 6 0 -0.000122 1.395319 -1.508589 5 6 0 -0.000199 1.383737 1.404668 6 6 0 -0.000006 -1.529520 1.393086 7 6 0 0.000071 -1.517938 -1.520171 8 8 0 0.002156 -2.715941 -1.253543 9 8 0 -0.000224 2.775111 -1.132989 10 8 0 -0.000281 2.766471 1.040051 11 8 0 -0.000067 -1.164903 2.775821 12 17 0 -3.020200 1.788501 0.447345 13 17 0 -3.019982 -0.557705 -1.917590 14 17 0 -3.020010 -1.432696 1.296751 15 17 0 3.019882 1.298495 -1.412253 16 17 0 3.019854 0.423504 1.802088 17 17 0 3.020072 -1.922702 -0.562848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3250872 0.1724668 0.1614703 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1062.6863406122 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 3 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5313. LDataN: DoStor=F MaxTD1= 5 Len= 102 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -616.831554956 A.U. after 22 cycles Convg = 0.4208D-08 -V/T = 2.2296 S**2 = 0.0000 ********************************************************************** 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 -- -19.08415 -19.03447 -19.02937 -18.99219 -10.13061 Alpha occ. eigenvalues -- -10.11096 -10.09368 -10.07766 -2.41873 -1.46145 Alpha occ. eigenvalues -- -1.45600 -1.44852 -1.10185 -0.99226 -0.99017 Alpha occ. eigenvalues -- -0.97255 -0.96932 -0.95506 -0.89057 -0.89015 Alpha occ. eigenvalues -- -0.88913 -0.88873 -0.66512 -0.65843 -0.56339 Alpha occ. eigenvalues -- -0.54377 -0.52914 -0.51731 -0.49707 -0.49634 Alpha occ. eigenvalues -- -0.49240 -0.49081 -0.48232 -0.47596 -0.41956 Alpha occ. eigenvalues -- -0.41036 -0.39723 -0.39491 -0.39254 -0.39041 Alpha occ. eigenvalues -- -0.38694 -0.38506 -0.38251 -0.37791 -0.36886 Alpha occ. eigenvalues -- -0.36786 -0.36449 -0.36365 -0.34927 -0.34563 Alpha occ. eigenvalues -- -0.33761 -0.32252 -0.32022 -0.31655 -0.30725 Alpha occ. eigenvalues -- -0.29487 -0.29227 -0.26167 -0.21178 -0.20510 Alpha occ. eigenvalues -- -0.16537 Alpha virt. eigenvalues -- -0.09568 -0.09301 -0.08776 -0.05213 -0.04581 Alpha virt. eigenvalues -- -0.03978 -0.03325 -0.01693 -0.01073 -0.00256 Alpha virt. eigenvalues -- -0.00031 0.00644 0.03509 0.05042 0.13416 Alpha virt. eigenvalues -- 0.14660 0.16410 0.23942 0.30981 0.31924 Alpha virt. eigenvalues -- 0.34007 0.43134 0.44493 0.53307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.624517 0.001275 0.001116 0.272151 0.294633 0.252517 2 P 0.001275 4.242995 -0.010208 0.004138 0.000533 0.000314 3 P 0.001116 -0.010208 4.244249 0.002604 0.001142 0.001862 4 C 0.272151 0.004138 0.002604 5.230665 -0.002907 -0.000561 5 C 0.294633 0.000533 0.001142 -0.002907 5.229439 -0.002859 6 C 0.252517 0.000314 0.001862 -0.000561 -0.002859 5.235217 7 C 0.236417 0.000543 0.000298 -0.005120 -0.000440 -0.003660 8 O -0.021964 -0.001776 -0.001610 0.000017 -0.000002 -0.002950 9 O -0.021270 -0.001450 -0.001703 0.367184 -0.003903 0.000000 10 O -0.026279 -0.001617 -0.001736 -0.005495 0.371222 0.000023 11 O -0.012418 -0.001378 -0.001200 0.000001 -0.005041 0.373301 12 Cl -0.069459 0.139979 0.000129 -0.002021 -0.006537 0.000080 13 Cl -0.069410 0.133321 0.000142 -0.002110 0.000052 0.000045 14 Cl -0.069194 0.134888 0.000143 0.000056 -0.000280 -0.010448 15 Cl -0.069554 0.000136 0.135946 -0.010107 -0.000218 0.000056 16 Cl -0.070142 0.000142 0.135768 0.000055 -0.006742 -0.001839 17 Cl -0.066660 0.000136 0.135118 0.000059 0.000057 -0.002334 7 8 9 10 11 12 1 Mo 0.236417 -0.021964 -0.021270 -0.026279 -0.012418 -0.069459 2 P 0.000543 -0.001776 -0.001450 -0.001617 -0.001378 0.139979 3 P 0.000298 -0.001610 -0.001703 -0.001736 -0.001200 0.000129 4 C -0.005120 0.000017 0.367184 -0.005495 0.000001 -0.002021 5 C -0.000440 -0.000002 -0.003903 0.371222 -0.005041 -0.006537 6 C -0.003660 -0.002950 0.000000 0.000023 0.373301 0.000080 7 C 5.098259 0.485721 0.000020 -0.000001 0.000021 0.000052 8 O 0.485721 7.586309 0.000000 0.000000 0.000000 0.000000 9 O 0.000020 0.000000 7.665634 0.008669 0.000000 0.000067 10 O -0.000001 0.000000 0.008669 7.706045 0.000001 -0.000795 11 O 0.000021 0.000000 0.000000 0.000001 7.658547 -0.000001 12 Cl 0.000052 0.000000 0.000067 -0.000795 -0.000001 7.174285 13 Cl -0.006519 0.000107 0.000022 0.000000 0.000000 -0.032090 14 Cl -0.000090 0.000030 0.000000 0.000001 -0.000608 -0.031929 15 Cl -0.000219 0.000002 -0.000555 0.000061 0.000000 -0.000001 16 Cl 0.000054 -0.000001 0.000001 0.000087 0.000028 -0.000001 17 Cl -0.006056 -0.001064 0.000000 0.000000 0.000024 0.000000 13 14 15 16 17 1 Mo -0.069410 -0.069194 -0.069554 -0.070142 -0.066660 2 P 0.133321 0.134888 0.000136 0.000142 0.000136 3 P 0.000142 0.000143 0.135946 0.135768 0.135118 4 C -0.002110 0.000056 -0.010107 0.000055 0.000059 5 C 0.000052 -0.000280 -0.000218 -0.006742 0.000057 6 C 0.000045 -0.010448 0.000056 -0.001839 -0.002334 7 C -0.006519 -0.000090 -0.000219 0.000054 -0.006056 8 O 0.000107 0.000030 0.000002 -0.000001 -0.001064 9 O 0.000022 0.000000 -0.000555 0.000001 0.000000 10 O 0.000000 0.000001 0.000061 0.000087 0.000000 11 O 0.000000 -0.000608 0.000000 0.000028 0.000024 12 Cl -0.032090 -0.031929 -0.000001 -0.000001 0.000000 13 Cl 7.185582 -0.031553 -0.000001 0.000000 -0.000001 14 Cl -0.031553 7.187450 0.000000 -0.000001 -0.000001 15 Cl -0.000001 0.000000 7.183244 -0.031544 -0.031977 16 Cl 0.000000 -0.000001 -0.031544 7.180767 -0.031967 17 Cl -0.000001 -0.000001 -0.031977 -0.031967 7.184818 Mulliken atomic charges: 1 1 Mo -0.186277 2 P 0.358030 3 P 0.357940 4 C 0.151390 5 C 0.131851 6 C 0.161235 7 C 0.200719 8 O -0.042820 9 O -0.012715 10 O -0.050186 11 O -0.011277 12 Cl -0.171758 13 Cl -0.177586 14 Cl -0.178464 15 Cl -0.175269 16 Cl -0.174664 17 Cl -0.180150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.186277 2 P 0.358030 3 P 0.357940 4 C 0.151390 5 C 0.131851 6 C 0.161235 7 C 0.200719 8 O -0.042820 9 O -0.012715 10 O -0.050186 11 O -0.011277 12 Cl -0.171758 13 Cl -0.177586 14 Cl -0.178464 15 Cl -0.175269 16 Cl -0.174664 17 Cl -0.180150 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3877.5451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0262 Y= -0.9583 Z= -0.3787 Tot= 1.0308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -169.4413 YY= -166.8906 ZZ= -164.4181 XY= -0.0201 XZ= -0.0819 YZ= -0.8888 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5246 YY= 0.0261 ZZ= 2.4985 XY= -0.0201 XZ= -0.0819 YZ= -0.8888 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1476 YYY= -1.6323 ZZZ= 0.2052 XYY= -0.4787 XXY= 3.7194 XXZ= 2.5940 XZZ= 0.2973 YZZ= 1.2829 YYZ= 1.5699 XYZ= -0.1671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5191.1347 YYYY= -1977.8818 ZZZZ= -1598.0519 XXXY= -1.1504 XXXZ= 0.2379 YYYX= 10.1745 YYYZ= -14.4094 ZZZX= -10.9435 ZZZY= 4.1799 XXYY= -1219.6915 XXZZ= -1166.7727 YYZZ= -562.4796 XXYZ= 0.7092 YYXZ= 10.3639 ZZXY= -10.3794 N-N= 1.062686340612D+03 E-N=-3.515106792470D+03 KE= 5.016721774411D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5313. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.057218614 -0.007804893 -0.000994712 2 15 0.003460987 0.002113145 -0.152187268 3 15 0.002525933 0.002595989 0.152849594 4 6 0.250054961 0.108503442 0.005874957 5 6 0.093914261 0.235481004 0.000224087 6 6 0.244828438 -0.123872590 -0.005650759 7 6 -0.034435865 -0.082365487 -0.000261486 8 8 -0.006048599 0.057876269 0.001699459 9 8 -0.201317631 -0.078960093 0.000451251 10 8 -0.077828541 -0.199162239 -0.001619544 11 8 -0.213994006 0.086727851 -0.000398623 12 17 0.116831726 0.068753692 0.075752717 13 17 -0.119500706 0.070122821 0.073913501 14 17 -0.000299663 -0.137009252 0.077032641 15 17 -0.001186723 0.136679394 -0.077292714 16 17 0.118486918 -0.070077791 -0.074313549 17 17 -0.118272877 -0.069601261 -0.075079551 ------------------------------------------------------------------- Cartesian Forces: Max 0.250054961 RMS 0.105538523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.228692419 RMS 0.060929038 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.04704 0.04780 0.04838 0.04838 Eigenvalues --- 0.10138 0.10138 0.10138 0.11273 0.11918 Eigenvalues --- 0.12615 0.14149 0.14149 0.15471 0.15471 Eigenvalues --- 0.15471 0.15471 0.15994 0.16743 0.16743 Eigenvalues --- 0.25000 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 0.40989 0.40989 0.40989 0.92213 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.62612405D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.05142814 RMS(Int)= 0.00065727 Iteration 2 RMS(Cart)= 0.00091595 RMS(Int)= 0.00012913 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00012913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42196 0.07451 0.00000 0.04798 0.04798 4.46994 R2 4.42196 0.07384 0.00000 0.04754 0.04754 4.46950 R3 3.89284 0.02954 0.00000 0.01861 0.01861 3.91145 R4 3.89284 0.01609 0.00000 0.01014 0.01014 3.90297 R5 3.89284 0.03715 0.00000 0.02341 0.02341 3.91624 R6 3.89284 0.04049 0.00000 0.02551 0.02551 3.91835 R7 3.85504 0.15305 0.00000 0.07767 0.07767 3.93271 R8 3.85504 0.15526 0.00000 0.07879 0.07879 3.93383 R9 3.85504 0.15486 0.00000 0.07859 0.07859 3.93363 R10 3.85504 0.15463 0.00000 0.07848 0.07848 3.93352 R11 3.85504 0.15454 0.00000 0.07843 0.07843 3.93347 R12 3.85504 0.15441 0.00000 0.07836 0.07836 3.93340 R13 2.70231 -0.21382 0.00000 -0.09532 -0.09532 2.60699 R14 2.70231 -0.21140 0.00000 -0.09424 -0.09424 2.60807 R15 2.70231 -0.22869 0.00000 -0.10195 -0.10195 2.60036 R16 2.31929 -0.04574 0.00000 -0.01285 -0.01285 2.30644 A1 1.57080 -0.00933 0.00000 -0.00585 -0.00583 1.56496 A2 1.57080 0.00238 0.00000 0.00147 0.00146 1.57225 A3 1.57080 0.00905 0.00000 0.00566 0.00565 1.57645 A4 1.57080 -0.00244 0.00000 -0.00151 -0.00150 1.56929 A5 1.57080 0.00629 0.00000 0.00381 0.00381 1.57461 A6 1.57080 -0.00267 0.00000 -0.00164 -0.00164 1.56916 A7 1.57080 -0.00601 0.00000 -0.00362 -0.00363 1.56716 A8 1.57080 0.00272 0.00000 0.00168 0.00168 1.57247 A9 1.57080 -0.01569 0.00000 -0.01082 -0.01082 1.55998 A10 1.57080 0.01144 0.00000 0.00789 0.00788 1.57868 A11 1.57080 0.00206 0.00000 0.00142 0.00141 1.57221 A12 1.57080 0.00220 0.00000 0.00152 0.00152 1.57232 A13 1.91063 0.05141 0.00000 0.02807 0.02768 1.93831 A14 1.91063 0.04250 0.00000 0.02309 0.02277 1.93340 A15 1.91063 0.05392 0.00000 0.02953 0.02912 1.93975 A16 1.91063 -0.04791 0.00000 -0.02634 -0.02663 1.88400 A17 1.91063 -0.05156 0.00000 -0.02794 -0.02838 1.88225 A18 1.91063 -0.04837 0.00000 -0.02641 -0.02675 1.88389 A19 1.91063 0.05541 0.00000 0.03039 0.02997 1.94061 A20 1.91063 0.04487 0.00000 0.02445 0.02410 1.93473 A21 1.91063 0.04724 0.00000 0.02569 0.02533 1.93596 A22 1.91063 -0.04891 0.00000 -0.02651 -0.02689 1.88375 A23 1.91063 -0.05076 0.00000 -0.02762 -0.02802 1.88261 A24 1.91063 -0.04785 0.00000 -0.02639 -0.02667 1.88396 A25 2.09440 0.08721 0.00000 0.04760 0.04760 2.14200 A26 2.09440 0.08697 0.00000 0.04747 0.04747 2.14187 A27 2.09440 0.08619 0.00000 0.04704 0.04704 2.14144 A28 2.13323 0.08346 0.00000 0.04556 0.04556 2.17878 A29 3.14159 -0.00028 0.00000 -0.00017 -0.00016 3.14143 A30 3.14159 0.01364 0.00000 0.00940 0.00940 3.15100 A31 3.14159 -0.00425 0.00000 -0.00293 -0.00293 3.13866 D1 -1.04720 0.01108 0.00000 0.00773 0.00774 -1.03946 D2 1.04720 0.00991 0.00000 0.00679 0.00680 1.05400 D3 3.14159 0.00972 0.00000 0.00667 0.00666 -3.13493 D4 0.52360 -0.00461 0.00000 -0.00309 -0.00309 0.52051 D5 2.61799 -0.00578 0.00000 -0.00403 -0.00403 2.61397 D6 -1.57080 -0.00598 0.00000 -0.00415 -0.00417 -1.57496 D7 2.09440 -0.00256 0.00000 -0.00167 -0.00166 2.09273 D8 -2.09440 -0.00372 0.00000 -0.00261 -0.00261 -2.09700 D9 0.00000 -0.00392 0.00000 -0.00273 -0.00274 -0.00274 D10 -2.61799 -0.00036 0.00000 -0.00016 -0.00015 -2.61815 D11 -0.52360 -0.00152 0.00000 -0.00110 -0.00109 -0.52469 D12 1.57080 -0.00172 0.00000 -0.00121 -0.00123 1.56956 D13 -1.04720 0.00094 0.00000 0.00068 0.00072 -1.04648 D14 1.04720 0.00190 0.00000 0.00144 0.00147 1.04867 D15 3.14159 0.00064 0.00000 0.00044 0.00047 -3.14112 D16 1.04720 -0.00116 0.00000 -0.00088 -0.00089 1.04631 D17 3.14159 -0.00019 0.00000 -0.00012 -0.00014 3.14146 D18 -1.04720 -0.00146 0.00000 -0.00112 -0.00113 -1.04833 D19 3.14159 -0.00082 0.00000 -0.00064 -0.00065 3.14095 D20 -1.04720 0.00015 0.00000 0.00012 0.00011 -1.04709 D21 1.04720 -0.00112 0.00000 -0.00088 -0.00089 1.04631 D22 0.00000 -0.01063 0.00000 -0.00737 -0.00738 -0.00738 D23 2.09440 -0.00913 0.00000 -0.00626 -0.00624 2.08816 D24 -2.09440 -0.01132 0.00000 -0.00788 -0.00790 -2.10230 D25 -1.57080 0.00506 0.00000 0.00345 0.00345 -1.56735 D26 0.52360 0.00657 0.00000 0.00456 0.00459 0.52819 D27 2.61799 0.00437 0.00000 0.00294 0.00292 2.62091 D28 3.14159 0.00300 0.00000 0.00203 0.00203 -3.13956 D29 -1.04720 0.00451 0.00000 0.00315 0.00317 -1.04403 D30 1.04720 0.00231 0.00000 0.00152 0.00150 1.04870 D31 1.57080 0.00081 0.00000 0.00052 0.00052 1.57131 D32 -2.61799 0.00231 0.00000 0.00163 0.00165 -2.61634 D33 -0.52360 0.00012 0.00000 0.00001 -0.00001 -0.52361 D34 1.57080 0.00095 0.00000 0.00055 0.00058 1.57137 D35 -1.57080 0.00123 0.00000 0.00072 0.00074 -1.57006 D36 0.00000 -0.00143 0.00000 -0.00092 -0.00094 -0.00094 D37 3.14159 -0.00149 0.00000 -0.00096 -0.00097 3.14062 D38 0.00000 -0.00034 0.00000 -0.00028 -0.00030 -0.00030 D39 -1.57080 0.00443 0.00000 0.00261 0.00261 -1.56819 D40 1.57080 0.00139 0.00000 0.00058 0.00059 1.57138 D41 0.00000 -0.00490 0.00000 -0.00323 -0.00324 -0.00324 D42 3.14159 -0.00462 0.00000 -0.00305 -0.00305 3.13855 D43 3.13965 -0.00009 0.00000 -0.00008 -0.00008 3.13957 D44 -1.57080 -0.00129 0.00000 -0.00083 -0.00082 -1.57162 D45 1.57080 -0.00157 0.00000 -0.00100 -0.00100 1.56980 D46 0.00000 0.00109 0.00000 0.00064 0.00064 0.00064 D47 3.14159 0.00115 0.00000 0.00068 0.00067 -3.14092 D48 -1.57274 -0.00456 0.00000 -0.00271 -0.00271 -1.57544 D49 1.56886 -0.00151 0.00000 -0.00068 -0.00069 1.56817 D50 3.13965 0.00478 0.00000 0.00313 0.00314 -3.14039 D51 -0.00194 0.00450 0.00000 0.00295 0.00294 0.00100 Item Value Threshold Converged? Maximum Force 0.228692 0.002500 NO RMS Force 0.060929 0.001667 NO Maximum Displacement 0.186692 0.010000 NO RMS Displacement 0.051264 0.006667 NO Predicted change in Energy=-1.657582D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.447461 0.543853 -0.000028 2 15 0 -0.447203 0.547179 2.365358 3 15 0 -0.447336 0.545312 -2.365186 4 6 0 -0.444498 2.613680 0.009138 5 6 0 1.617809 0.563254 -0.003287 6 6 0 -0.430939 -1.528449 -0.008834 7 6 0 -2.520915 0.530458 0.003331 8 8 0 -3.211614 -0.475819 0.001212 9 8 0 0.717125 3.357861 0.011647 10 8 0 2.352878 1.731342 -0.003065 11 8 0 0.732969 -2.262486 -0.013082 12 17 0 1.228654 1.529886 3.111534 13 17 0 -2.137898 1.512322 3.102584 14 17 0 -0.436966 -1.393243 3.118793 15 17 0 -0.458831 2.486548 -3.116334 16 17 0 1.241927 -0.418710 -3.106609 17 17 0 -2.124715 -0.437219 -3.109186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.365388 0.000000 3 P 2.365158 4.730544 0.000000 4 C 2.069850 3.134040 3.148900 0.000000 5 C 2.065364 3.142453 3.137469 2.908181 0.000000 6 C 2.072386 3.153614 3.138972 4.142190 2.927904 7 C 2.073500 3.143204 3.147987 2.941319 4.138860 8 O 2.946230 3.778581 3.779389 4.147529 4.939941 9 O 3.045495 3.846498 3.862090 1.379557 2.936203 10 O 3.041717 3.853845 3.850647 2.933254 1.380129 11 O 3.044523 3.865747 3.848277 5.016365 2.961054 12 Cl 3.669257 2.081103 5.811436 3.687670 3.284498 13 Cl 3.663566 2.081695 5.804276 3.694591 4.965129 14 Cl 3.671444 2.081588 5.816539 5.072026 4.218692 15 Cl 3.672269 5.814657 2.081528 3.128090 4.207441 16 Cl 3.664888 5.807626 2.081503 4.663399 3.276606 17 Cl 3.666407 5.809794 2.081466 4.674939 4.965283 6 7 8 9 10 6 C 0.000000 7 C 2.933811 0.000000 8 O 2.973261 1.220518 0.000000 9 O 5.019412 4.298741 5.489280 0.000000 10 O 4.286713 5.019564 5.986246 2.306831 0.000000 11 O 1.376049 4.288189 4.330372 5.620423 4.309856 12 Cl 4.673795 4.971826 5.780392 3.634894 3.317408 13 Cl 4.673427 3.273550 3.837196 4.594677 5.464439 14 Cl 3.130554 4.213025 4.273131 5.793036 5.224200 15 Cl 5.077158 4.220283 5.106127 3.453451 4.262451 16 Cl 3.691370 4.973090 5.431007 4.925589 3.935596 17 Cl 3.697545 3.283464 3.295059 5.676115 5.865107 11 12 13 14 15 11 O 0.000000 12 Cl 4.938726 0.000000 13 Cl 5.674366 3.366610 0.000000 14 Cl 3.454414 3.364376 3.366859 0.000000 15 Cl 5.796886 6.522972 6.514855 7.343710 0.000000 16 Cl 3.637094 6.516326 7.328450 6.521045 3.366481 17 Cl 4.591711 7.335662 6.510528 6.523052 3.365061 16 17 16 Cl 0.000000 17 Cl 3.366693 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 -0.000005 -0.063657 -0.053692 2 15 0 -2.365393 -0.063495 -0.053376 3 15 0 2.365148 -0.060140 -0.057090 4 6 0 -0.012174 1.413928 -1.503131 5 6 0 0.003296 1.398543 1.404968 6 6 0 0.011808 -1.529341 1.411373 7 6 0 -0.003415 -1.527314 -1.522398 8 8 0 0.000140 -2.729041 -1.309081 9 8 0 -0.015724 2.759071 -1.196933 10 8 0 0.001404 2.746738 1.109801 11 8 0 0.017161 -1.236365 2.755860 12 17 0 -3.112938 1.811564 0.452901 13 17 0 -3.104076 -0.561898 -1.934705 14 17 0 -3.116012 -1.440345 1.315515 15 17 0 3.113479 1.316407 -1.427447 16 17 0 3.108026 0.438063 1.822427 17 17 0 3.110516 -1.936143 -0.564573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3201624 0.1646926 0.1548383 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1050.1065118063 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 3 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5283. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -616.999609547 A.U. after 18 cycles Convg = 0.4445D-08 -V/T = 2.2310 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5283. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.063819565 -0.010810836 -0.000458785 2 15 0.002228950 0.000159146 -0.136799285 3 15 0.001826164 0.002072863 0.136907753 4 6 0.231805269 0.112275990 0.004381586 5 6 0.096284246 0.217301299 0.000476200 6 6 0.224233553 -0.113361857 -0.004442882 7 6 -0.025134904 -0.072027979 -0.000507908 8 8 -0.006869039 0.049112297 0.001265061 9 8 -0.188101233 -0.080334303 -0.000040710 10 8 -0.077614134 -0.186782024 -0.001216452 11 8 -0.192332950 0.082649979 0.000323185 12 17 0.094460019 0.056554589 0.064209949 13 17 -0.096577748 0.056076499 0.062303047 14 17 0.000344087 -0.110230293 0.064939945 15 17 -0.001539862 0.110243746 -0.065109459 16 17 0.095959044 -0.056130522 -0.062851242 17 17 -0.095151896 -0.056768596 -0.063380002 ------------------------------------------------------------------- Cartesian Forces: Max 0.231805269 RMS 0.095020880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.206776876 RMS 0.053146369 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41425. Iteration 1 RMS(Cart)= 0.07198045 RMS(Int)= 0.00133190 Iteration 2 RMS(Cart)= 0.00182056 RMS(Int)= 0.00039285 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00039285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46994 0.05466 0.06785 0.00000 0.06785 4.53779 R2 4.46950 0.05443 0.06724 0.00000 0.06724 4.53674 R3 3.91145 0.03202 0.02632 0.00000 0.02632 3.93777 R4 3.90297 0.01896 0.01434 0.00000 0.01434 3.91731 R5 3.91624 0.03099 0.03310 0.00000 0.03310 3.94934 R6 3.91835 0.03216 0.03608 0.00000 0.03608 3.95442 R7 3.93271 0.12579 0.10985 0.00000 0.10985 4.04256 R8 3.93383 0.12650 0.11143 0.00000 0.11143 4.04527 R9 3.93363 0.12627 0.11115 0.00000 0.11115 4.04478 R10 3.93352 0.12632 0.11098 0.00000 0.11098 4.04450 R11 3.93347 0.12625 0.11092 0.00000 0.11092 4.04439 R12 3.93340 0.12613 0.11082 0.00000 0.11082 4.04422 R13 2.60699 -0.20172 -0.13481 0.00000 -0.13481 2.47217 R14 2.60807 -0.19943 -0.13328 0.00000 -0.13328 2.47478 R15 2.60036 -0.20678 -0.14419 0.00000 -0.14419 2.45617 R16 2.30644 -0.03661 -0.01817 0.00000 -0.01817 2.28827 A1 1.56496 -0.00588 -0.00825 0.00000 -0.00821 1.55675 A2 1.57225 0.00132 0.00206 0.00000 0.00200 1.57425 A3 1.57645 0.00566 0.00800 0.00000 0.00798 1.58443 A4 1.56929 -0.00136 -0.00212 0.00000 -0.00210 1.56720 A5 1.57461 0.00449 0.00539 0.00000 0.00539 1.58000 A6 1.56916 -0.00161 -0.00231 0.00000 -0.00230 1.56686 A7 1.56716 -0.00428 -0.00514 0.00000 -0.00517 1.56200 A8 1.57247 0.00164 0.00237 0.00000 0.00237 1.57484 A9 1.55998 -0.01128 -0.01530 0.00000 -0.01528 1.54469 A10 1.57868 0.00943 0.01115 0.00000 0.01113 1.58981 A11 1.57221 -0.00088 0.00200 0.00000 0.00199 1.57420 A12 1.57232 0.00273 0.00215 0.00000 0.00216 1.57448 A13 1.93831 0.03878 0.03915 0.00000 0.03794 1.97626 A14 1.93340 0.03312 0.03220 0.00000 0.03118 1.96458 A15 1.93975 0.03951 0.04118 0.00000 0.03989 1.97964 A16 1.88400 -0.03850 -0.03766 0.00000 -0.03849 1.84552 A17 1.88225 -0.04065 -0.04014 0.00000 -0.04146 1.84079 A18 1.88389 -0.03834 -0.03783 0.00000 -0.03881 1.84508 A19 1.94061 0.04070 0.04239 0.00000 0.04110 1.98170 A20 1.93473 0.03464 0.03408 0.00000 0.03299 1.96772 A21 1.93596 0.03578 0.03583 0.00000 0.03471 1.97067 A22 1.88375 -0.03886 -0.03803 0.00000 -0.03916 1.84459 A23 1.88261 -0.04010 -0.03963 0.00000 -0.04081 1.84180 A24 1.88396 -0.03820 -0.03772 0.00000 -0.03854 1.84542 A25 2.14200 0.08816 0.06732 0.00000 0.06732 2.20932 A26 2.14187 0.08816 0.06714 0.00000 0.06714 2.20901 A27 2.14144 0.08503 0.06653 0.00000 0.06653 2.20797 A28 2.17878 0.07719 0.06443 0.00000 0.06443 2.24321 A29 3.14143 -0.00025 -0.00023 0.00000 -0.00020 3.14123 A30 3.15100 0.01215 0.01330 0.00000 0.01330 3.16430 A31 3.13866 -0.00185 -0.00415 0.00000 -0.00415 3.13451 D1 -1.03946 0.00890 0.01095 0.00000 0.01097 -1.02849 D2 1.05400 0.00800 0.00962 0.00000 0.00964 1.06363 D3 -3.13493 0.00787 0.00942 0.00000 0.00938 -3.12555 D4 0.52051 -0.00239 -0.00437 0.00000 -0.00435 0.51616 D5 2.61397 -0.00329 -0.00570 0.00000 -0.00569 2.60828 D6 -1.57496 -0.00342 -0.00589 0.00000 -0.00594 -1.58090 D7 2.09273 -0.00326 -0.00235 0.00000 -0.00233 2.09040 D8 -2.09700 -0.00416 -0.00368 0.00000 -0.00367 -2.10067 D9 -0.00274 -0.00428 -0.00388 0.00000 -0.00392 -0.00666 D10 -2.61815 -0.00055 -0.00022 0.00000 -0.00021 -2.61835 D11 -0.52469 -0.00144 -0.00155 0.00000 -0.00154 -0.52623 D12 1.56956 -0.00157 -0.00174 0.00000 -0.00179 1.56777 D13 -1.04648 0.00061 0.00102 0.00000 0.00113 -1.04535 D14 1.04867 0.00143 0.00208 0.00000 0.00217 1.05084 D15 -3.14112 0.00038 0.00067 0.00000 0.00077 -3.14035 D16 1.04631 -0.00082 -0.00126 0.00000 -0.00130 1.04501 D17 3.14146 0.00000 -0.00019 0.00000 -0.00026 3.14119 D18 -1.04833 -0.00105 -0.00161 0.00000 -0.00166 -1.04999 D19 3.14095 -0.00060 -0.00091 0.00000 -0.00093 3.14002 D20 -1.04709 0.00022 0.00015 0.00000 0.00011 -1.04698 D21 1.04631 -0.00083 -0.00126 0.00000 -0.00128 1.04502 D22 -0.00738 -0.00859 -0.01043 0.00000 -0.01044 -0.01781 D23 2.08816 -0.00742 -0.00882 0.00000 -0.00876 2.07940 D24 -2.10230 -0.00900 -0.01118 0.00000 -0.01125 -2.11355 D25 -1.56735 0.00270 0.00488 0.00000 0.00488 -1.56247 D26 0.52819 0.00386 0.00649 0.00000 0.00655 0.53474 D27 2.62091 0.00229 0.00413 0.00000 0.00406 2.62497 D28 -3.13956 0.00356 0.00287 0.00000 0.00286 -3.13670 D29 -1.04403 0.00473 0.00448 0.00000 0.00454 -1.03949 D30 1.04870 0.00315 0.00212 0.00000 0.00205 1.05074 D31 1.57131 0.00085 0.00073 0.00000 0.00073 1.57204 D32 -2.61634 0.00202 0.00234 0.00000 0.00240 -2.61394 D33 -0.52361 0.00044 -0.00002 0.00000 -0.00009 -0.52370 D34 1.57137 0.00060 0.00082 0.00000 0.00090 1.57228 D35 -1.57006 0.00085 0.00104 0.00000 0.00110 -1.56896 D36 -0.00094 -0.00084 -0.00133 0.00000 -0.00140 -0.00234 D37 3.14062 -0.00085 -0.00137 0.00000 -0.00141 3.13921 D38 -0.00030 -0.00019 -0.00042 0.00000 -0.00047 -0.00077 D39 -1.56819 0.00264 0.00369 0.00000 0.00368 -1.56451 D40 1.57138 0.00126 0.00083 0.00000 0.00087 1.57225 D41 -0.00324 -0.00327 -0.00458 0.00000 -0.00461 -0.00785 D42 3.13855 -0.00302 -0.00431 0.00000 -0.00431 3.13424 D43 3.13957 -0.00005 -0.00011 0.00000 -0.00011 3.13947 D44 -1.57162 -0.00067 -0.00116 0.00000 -0.00112 -1.57273 D45 1.56980 -0.00096 -0.00141 0.00000 -0.00141 1.56839 D46 0.00064 0.00065 0.00091 0.00000 0.00092 0.00156 D47 -3.14092 0.00066 0.00095 0.00000 0.00094 -3.13998 D48 -1.57544 -0.00270 -0.00383 0.00000 -0.00381 -1.57926 D49 1.56817 -0.00132 -0.00097 0.00000 -0.00100 1.56717 D50 -3.14039 0.00320 0.00444 0.00000 0.00445 -3.13594 D51 0.00100 0.00295 0.00416 0.00000 0.00415 0.00516 Item Value Threshold Converged? Maximum Force 0.206777 0.002500 NO RMS Force 0.053146 0.001667 NO Maximum Displacement 0.264206 0.010000 NO RMS Displacement 0.071697 0.006667 NO Predicted change in Energy=-1.959469D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.434955 0.543732 -0.000083 2 15 0 -0.434295 0.551685 2.401197 3 15 0 -0.434710 0.547402 -2.400817 4 6 0 -0.427304 2.627378 0.022275 5 6 0 1.637458 0.590312 -0.007963 6 6 0 -0.395182 -1.545681 -0.021661 7 6 0 -2.527282 0.511529 0.008126 8 8 0 -3.266873 -0.447265 0.006203 9 8 0 0.626021 3.403200 0.028810 10 8 0 2.393839 1.659395 -0.007792 11 8 0 0.664054 -2.298847 -0.032021 12 17 0 1.253381 1.562863 3.241189 13 17 0 -2.158528 1.520878 3.219809 14 17 0 -0.409751 -1.409329 3.258605 15 17 0 -0.462367 2.510611 -3.252726 16 17 0 1.285813 -0.418813 -3.229479 17 17 0 -2.126332 -0.463281 -3.235685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.401294 0.000000 3 P 2.400737 4.802017 0.000000 4 C 2.083780 3.157186 3.193389 0.000000 5 C 2.072951 3.177688 3.165672 2.900654 0.000000 6 C 2.089903 3.204796 3.169060 4.173414 2.948606 7 C 2.092591 3.179465 3.191105 2.981095 4.165516 8 O 3.000312 3.841535 3.847629 4.185312 5.012906 9 O 3.050092 3.857931 3.896642 1.308218 2.989431 10 O 3.040861 3.876673 3.868306 2.982740 1.309599 11 O 3.047802 3.905439 3.862592 5.045960 3.048826 12 Cl 3.794068 2.139233 5.976040 3.784085 3.413262 13 Cl 3.780638 2.140663 5.959080 3.800750 5.068922 14 Cl 3.799228 2.140403 5.988195 5.173891 4.342821 15 Cl 3.801191 5.983731 2.140258 3.277270 4.315704 16 Cl 3.783719 5.967005 2.140199 4.773673 3.394135 17 Cl 3.787341 5.972235 2.140109 4.801372 5.068961 6 7 8 9 10 6 C 0.000000 7 C 2.962913 0.000000 8 O 3.074720 1.210902 0.000000 9 O 5.053397 4.278494 5.475510 0.000000 10 O 4.248687 5.053244 6.040022 2.483420 0.000000 11 O 1.299749 4.252582 4.345343 5.702499 4.319771 12 Cl 4.798645 5.084429 5.910875 3.754970 3.444683 13 Cl 4.797947 3.386690 3.928011 4.634579 5.582171 14 Cl 3.283131 4.328886 4.434730 5.887685 5.286448 15 Cl 5.186309 4.346649 5.218707 3.570684 4.405914 16 Cl 3.792845 5.087958 5.585463 5.065526 3.990731 17 Cl 3.807679 3.410766 3.436703 5.760386 5.946174 11 12 13 14 15 11 O 0.000000 12 Cl 5.096471 0.000000 13 Cl 5.756011 3.412235 0.000000 14 Cl 3.573867 3.405912 3.412600 0.000000 15 Cl 5.896835 6.783285 6.763893 7.600404 0.000000 16 Cl 3.760964 6.767395 7.564337 6.778738 3.411481 17 Cl 4.628069 7.581400 6.753615 6.783617 3.407801 16 17 16 Cl 0.000000 17 Cl 3.412440 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000083 -0.058957 -0.047527 2 15 0 -2.401210 -0.058216 -0.046449 3 15 0 2.400791 -0.050758 -0.056085 4 6 0 -0.029368 1.435667 -1.499206 5 6 0 0.008346 1.423714 1.401178 6 6 0 0.028787 -1.524537 1.442085 7 6 0 -0.008564 -1.545279 -1.520520 8 8 0 -0.003569 -2.747828 -1.378627 9 8 0 -0.038270 2.726836 -1.288877 10 8 0 0.004733 2.716841 1.194151 11 8 0 0.041989 -1.322068 2.725899 12 17 0 -3.244199 1.842941 0.454840 13 17 0 -3.223568 -0.573168 -1.954587 14 17 0 -3.251929 -1.444650 1.344739 15 17 0 3.246002 1.335056 -1.451019 16 17 0 3.233188 0.463750 1.847293 17 17 0 3.238653 -1.954332 -0.560527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141451 0.1545769 0.1461614 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1034.1507303208 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5244. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.193012627 A.U. after 18 cycles Convg = 0.1407D-08 -V/T = 2.2327 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5244. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.068182289 -0.012291422 -0.000075847 2 15 0.000988149 -0.001463050 -0.112535770 3 15 0.001049909 0.001866508 0.112308436 4 6 0.185067954 0.095064620 0.002804788 5 6 0.079928926 0.171006210 0.000758495 6 6 0.172116694 -0.084978636 -0.003159176 7 6 -0.011899168 -0.056659082 -0.000779304 8 8 -0.009867771 0.035995069 0.000894853 9 8 -0.145130472 -0.065425449 -0.000505626 10 8 -0.061599031 -0.144380836 -0.000814491 11 8 -0.141343123 0.060862896 0.000994887 12 17 0.067966665 0.041702741 0.048829924 13 17 -0.069429921 0.039773265 0.047102639 14 17 0.000822794 -0.078872444 0.049207014 15 17 -0.001634574 0.079083251 -0.049222505 16 17 0.069189700 -0.039868470 -0.047715278 17 17 -0.068044443 -0.041415170 -0.048093039 ------------------------------------------------------------------- Cartesian Forces: Max 0.185067954 RMS 0.073602062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.155653700 RMS 0.040321539 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00009. Iteration 1 RMS(Cart)= 0.07110300 RMS(Int)= 0.00130606 Iteration 2 RMS(Cart)= 0.00181323 RMS(Int)= 0.00038562 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00038562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53779 0.03261 0.06786 0.00000 0.06786 4.60565 R2 4.53674 0.03272 0.06724 0.00000 0.06724 4.60398 R3 3.93777 0.02981 0.02633 0.00000 0.02633 3.96410 R4 3.91731 0.01892 0.01434 0.00000 0.01434 3.93165 R5 3.94934 0.02472 0.03310 0.00000 0.03310 3.98245 R6 3.95442 0.02208 0.03608 0.00000 0.03608 3.99051 R7 4.04256 0.09251 0.10986 0.00000 0.10986 4.15242 R8 4.04527 0.09194 0.11144 0.00000 0.11144 4.15671 R9 4.04478 0.09199 0.11115 0.00000 0.11115 4.15593 R10 4.04450 0.09216 0.11099 0.00000 0.11099 4.15550 R11 4.04439 0.09209 0.11093 0.00000 0.11093 4.15532 R12 4.04422 0.09210 0.11083 0.00000 0.11083 4.15505 R13 2.47217 -0.15565 -0.13482 0.00000 -0.13482 2.33735 R14 2.47478 -0.15344 -0.13329 0.00000 -0.13329 2.34149 R15 2.45617 -0.15047 -0.14420 0.00000 -0.14420 2.31197 R16 2.28827 -0.02248 -0.01817 0.00000 -0.01817 2.27010 A1 1.55675 -0.00259 -0.00821 0.00000 -0.00815 1.54860 A2 1.57425 0.00024 0.00200 0.00000 0.00193 1.57618 A3 1.58443 0.00245 0.00798 0.00000 0.00795 1.59238 A4 1.56720 -0.00033 -0.00210 0.00000 -0.00206 1.56514 A5 1.58000 0.00223 0.00539 0.00000 0.00539 1.58538 A6 1.56686 -0.00052 -0.00230 0.00000 -0.00228 1.56458 A7 1.56200 -0.00211 -0.00517 0.00000 -0.00520 1.55680 A8 1.57484 0.00060 0.00237 0.00000 0.00237 1.57721 A9 1.54469 -0.00949 -0.01528 0.00000 -0.01526 1.52943 A10 1.58981 0.00863 0.01113 0.00000 0.01111 1.60093 A11 1.57420 -0.00197 0.00199 0.00000 0.00197 1.57617 A12 1.57448 0.00283 0.00216 0.00000 0.00218 1.57666 A13 1.97626 0.02462 0.03794 0.00000 0.03673 2.01299 A14 1.96458 0.02249 0.03118 0.00000 0.03017 1.99475 A15 1.97964 0.02444 0.03989 0.00000 0.03859 2.01823 A16 1.84552 -0.02674 -0.03849 0.00000 -0.03926 1.80626 A17 1.84079 -0.02734 -0.04146 0.00000 -0.04273 1.79806 A18 1.84508 -0.02629 -0.03881 0.00000 -0.03974 1.80534 A19 1.98170 0.02511 0.04110 0.00000 0.03979 2.02150 A20 1.96772 0.02307 0.03299 0.00000 0.03190 1.99961 A21 1.97067 0.02329 0.03471 0.00000 0.03359 2.00426 A22 1.84459 -0.02658 -0.03916 0.00000 -0.04024 1.80435 A23 1.84180 -0.02717 -0.04081 0.00000 -0.04194 1.79986 A24 1.84542 -0.02650 -0.03854 0.00000 -0.03930 1.80613 A25 2.20932 0.08254 0.06733 0.00000 0.06733 2.27664 A26 2.20901 0.08194 0.06714 0.00000 0.06714 2.27615 A27 2.20797 0.07935 0.06654 0.00000 0.06654 2.27451 A28 2.24321 0.06820 0.06443 0.00000 0.06443 2.30765 A29 3.14123 -0.00022 -0.00020 0.00000 -0.00017 3.14107 A30 3.16430 0.01146 0.01330 0.00000 0.01330 3.17760 A31 3.13451 -0.00085 -0.00415 0.00000 -0.00415 3.13036 D1 -1.02849 0.00784 0.01097 0.00000 0.01099 -1.01749 D2 1.06363 0.00723 0.00964 0.00000 0.00966 1.07329 D3 -3.12555 0.00722 0.00939 0.00000 0.00935 -3.11619 D4 0.51616 -0.00166 -0.00436 0.00000 -0.00435 0.51180 D5 2.60828 -0.00228 -0.00569 0.00000 -0.00568 2.60259 D6 -1.58090 -0.00228 -0.00594 0.00000 -0.00599 -1.58690 D7 2.09040 -0.00362 -0.00233 0.00000 -0.00231 2.08809 D8 -2.10067 -0.00424 -0.00367 0.00000 -0.00364 -2.10431 D9 -0.00666 -0.00424 -0.00392 0.00000 -0.00395 -0.01061 D10 -2.61835 -0.00081 -0.00021 0.00000 -0.00020 -2.61856 D11 -0.52623 -0.00142 -0.00154 0.00000 -0.00153 -0.52777 D12 1.56777 -0.00143 -0.00179 0.00000 -0.00184 1.56593 D13 -1.04535 0.00034 0.00113 0.00000 0.00124 -1.04411 D14 1.05084 0.00090 0.00217 0.00000 0.00225 1.05308 D15 -3.14035 0.00018 0.00077 0.00000 0.00088 -3.13947 D16 1.04501 -0.00052 -0.00130 0.00000 -0.00135 1.04366 D17 3.14119 0.00004 -0.00026 0.00000 -0.00034 3.14085 D18 -1.04999 -0.00068 -0.00166 0.00000 -0.00172 -1.05171 D19 3.14002 -0.00031 -0.00093 0.00000 -0.00093 3.13909 D20 -1.04698 0.00025 0.00011 0.00000 0.00007 -1.04690 D21 1.04502 -0.00047 -0.00128 0.00000 -0.00130 1.04372 D22 -0.01781 -0.00766 -0.01044 0.00000 -0.01045 -0.02826 D23 2.07940 -0.00689 -0.00876 0.00000 -0.00870 2.07070 D24 -2.11355 -0.00785 -0.01126 0.00000 -0.01133 -2.12489 D25 -1.56247 0.00184 0.00488 0.00000 0.00487 -1.55760 D26 0.53474 0.00261 0.00655 0.00000 0.00662 0.54136 D27 2.62497 0.00165 0.00406 0.00000 0.00399 2.62896 D28 -3.13670 0.00380 0.00286 0.00000 0.00285 -3.13385 D29 -1.03949 0.00457 0.00454 0.00000 0.00460 -1.03489 D30 1.05074 0.00361 0.00205 0.00000 0.00197 1.05271 D31 1.57204 0.00099 0.00073 0.00000 0.00072 1.57276 D32 -2.61394 0.00176 0.00240 0.00000 0.00247 -2.61146 D33 -0.52370 0.00080 -0.00009 0.00000 -0.00016 -0.52386 D34 1.57228 0.00021 0.00090 0.00000 0.00101 1.57328 D35 -1.56896 0.00043 0.00110 0.00000 0.00118 -1.56778 D36 -0.00234 -0.00023 -0.00140 0.00000 -0.00148 -0.00382 D37 3.13921 -0.00029 -0.00141 0.00000 -0.00146 3.13775 D38 -0.00077 -0.00004 -0.00047 0.00000 -0.00052 -0.00129 D39 -1.56451 0.00103 0.00368 0.00000 0.00366 -1.56085 D40 1.57225 0.00068 0.00087 0.00000 0.00091 1.57316 D41 -0.00785 -0.00160 -0.00461 0.00000 -0.00464 -0.01249 D42 3.13424 -0.00142 -0.00431 0.00000 -0.00431 3.12993 D43 3.13947 0.00003 -0.00011 0.00000 -0.00010 3.13936 D44 -1.57273 -0.00004 -0.00112 0.00000 -0.00107 -1.57380 D45 1.56839 -0.00032 -0.00141 0.00000 -0.00140 1.56699 D46 0.00156 0.00018 0.00092 0.00000 0.00093 0.00249 D47 -3.13998 0.00024 0.00094 0.00000 0.00092 -3.13906 D48 -1.57926 -0.00106 -0.00381 0.00000 -0.00379 -1.58305 D49 1.56717 -0.00071 -0.00100 0.00000 -0.00104 1.56613 D50 -3.13594 0.00156 0.00445 0.00000 0.00447 -3.13147 D51 0.00516 0.00138 0.00415 0.00000 0.00414 0.00930 Item Value Threshold Converged? Maximum Force 0.155654 0.002500 NO RMS Force 0.040322 0.001667 NO Maximum Displacement 0.264625 0.010000 NO RMS Displacement 0.070897 0.006667 NO Predicted change in Energy=-1.379132D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.422279 0.543454 -0.000159 2 15 0 -0.421175 0.555940 2.437011 3 15 0 -0.421985 0.549502 -2.436471 4 6 0 -0.409351 2.640820 0.035650 5 6 0 1.656924 0.616905 -0.012669 6 6 0 -0.359407 -1.562743 -0.034880 7 6 0 -2.533311 0.492611 0.013010 8 8 0 -3.318895 -0.416202 0.011691 9 8 0 0.536909 3.437267 0.046608 10 8 0 2.426421 1.588065 -0.012930 11 8 0 0.596595 -2.326026 -0.051290 12 17 0 1.275333 1.593971 3.371237 13 17 0 -2.176704 1.528196 3.337698 14 17 0 -0.382593 -1.421525 3.398639 15 17 0 -0.465604 2.530797 -3.389433 16 17 0 1.327274 -0.417614 -3.352953 17 17 0 -2.125166 -0.487647 -3.362771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.437202 0.000000 3 P 2.436319 4.873486 0.000000 4 C 2.097712 3.180157 3.238079 0.000000 5 C 2.080538 3.212966 3.193935 2.892760 0.000000 6 C 2.107421 3.256207 3.198926 4.204451 2.969336 7 C 2.111685 3.215729 3.234330 3.021013 4.192157 8 O 3.051469 3.901797 3.913843 4.220356 5.081996 9 O 3.048997 3.864453 3.927384 1.236873 3.035191 10 O 3.034217 3.895678 3.881441 3.025270 1.239063 11 O 3.045428 3.941222 3.872370 5.068436 3.128360 12 Cl 3.918135 2.197368 6.140136 3.880746 3.542751 13 Cl 3.897308 2.199636 6.113747 3.907044 5.172245 14 Cl 3.926136 2.199224 6.159139 5.273808 4.466749 15 Cl 3.929197 6.152194 2.198994 3.427312 4.423872 16 Cl 3.902028 6.126057 2.198900 4.883904 3.512321 17 Cl 3.907704 6.134340 2.198757 4.927534 5.171791 6 7 8 9 10 6 C 0.000000 7 C 2.992095 0.000000 8 O 3.174160 1.201285 0.000000 9 O 5.080366 4.254219 5.451391 0.000000 10 O 4.205819 5.079334 6.084928 2.644493 0.000000 11 O 1.223442 4.212501 4.356886 5.764433 4.320862 12 Cl 4.923297 5.195811 6.036081 3.872488 3.574581 13 Cl 4.922474 3.500451 4.018408 4.673278 5.693774 14 Cl 3.436500 4.444321 4.593905 5.974065 5.346681 15 Cl 5.293522 4.472832 5.328575 3.692303 4.544593 16 Cl 3.894332 5.202147 5.736525 5.200173 4.048040 17 Cl 3.917727 3.538839 3.580096 5.840844 6.020545 11 12 13 14 15 11 O 0.000000 12 Cl 5.247928 0.000000 13 Cl 5.833648 3.452827 0.000000 14 Cl 3.698505 3.441320 3.453028 0.000000 15 Cl 5.988339 7.043803 7.013370 7.855295 0.000000 16 Cl 3.882900 7.018825 7.799286 7.036724 3.450923 17 Cl 4.664067 7.825815 6.997325 7.044526 3.444686 16 17 16 Cl 0.000000 17 Cl 3.453164 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000182 -0.054461 -0.040925 2 15 0 -2.437019 -0.052970 -0.038888 3 15 0 2.436428 -0.041747 -0.054943 4 6 0 -0.046677 1.451432 -1.500544 5 6 0 0.013494 1.454302 1.391589 6 6 0 0.046043 -1.513569 1.478984 7 6 0 -0.013926 -1.569382 -1.511989 8 8 0 -0.008266 -2.768258 -1.436165 9 8 0 -0.061291 2.682615 -1.382945 10 8 0 0.009076 2.686415 1.260609 11 8 0 0.067023 -1.388699 2.695856 12 17 0 -3.375733 1.873018 0.448774 13 17 0 -3.343824 -0.591659 -1.969152 14 17 0 -3.388186 -1.440560 1.377608 15 17 0 3.378906 1.345020 -1.477681 16 17 0 3.358997 0.496272 1.867182 17 17 0 3.367208 -1.971806 -0.547952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3091628 0.1453719 0.1382097 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1020.2078154634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5198. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.326525913 A.U. after 16 cycles Convg = 0.9843D-08 -V/T = 2.2338 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5198. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.070174391 -0.011518881 0.000165792 2 15 0.000208304 -0.002335832 -0.087836303 3 15 0.000466079 0.001783259 0.087527396 4 6 0.110718234 0.044402590 0.001213143 5 6 0.034261655 0.096720353 0.000947014 6 6 0.086315843 -0.024618897 -0.001375413 7 6 0.002491180 -0.040875307 -0.000990077 8 8 -0.015576400 0.022347096 0.000679146 9 8 -0.073793374 -0.019159086 -0.000321987 10 8 -0.017121117 -0.073000940 -0.000578169 11 8 -0.057535310 0.005609027 0.000528685 12 17 0.046721854 0.029410799 0.034935263 13 17 -0.047616139 0.026983946 0.033550837 14 17 0.000927013 -0.054004713 0.035204658 15 17 -0.001415738 0.054237988 -0.035115915 16 17 0.047627165 -0.027045573 -0.034120406 17 17 -0.046504859 -0.028935829 -0.034413666 ------------------------------------------------------------------- Cartesian Forces: Max 0.110718234 RMS 0.043279995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076812406 RMS 0.025231091 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.844 Quartic linear search produced a step of 1.00008. Iteration 1 RMS(Cart)= 0.07035201 RMS(Int)= 0.00127145 Iteration 2 RMS(Cart)= 0.00180724 RMS(Int)= 0.00032074 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00032073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60565 0.01586 0.06786 0.00000 0.06786 4.67351 R2 4.60398 0.01612 0.06725 0.00000 0.06725 4.67122 R3 3.96410 0.02548 0.02633 0.00000 0.02633 3.99043 R4 3.93165 0.01796 0.01434 0.00000 0.01434 3.94599 R5 3.98245 0.01987 0.03311 0.00000 0.03311 4.01556 R6 3.99051 0.01352 0.03608 0.00000 0.03608 4.02659 R7 4.15242 0.06482 0.10987 0.00000 0.10987 4.26229 R8 4.15671 0.06366 0.11145 0.00000 0.11145 4.26816 R9 4.15593 0.06397 0.11116 0.00000 0.11116 4.26709 R10 4.15550 0.06412 0.11100 0.00000 0.11100 4.26650 R11 4.15532 0.06400 0.11094 0.00000 0.11094 4.26626 R12 4.15505 0.06417 0.11084 0.00000 0.11084 4.26589 R13 2.33735 -0.06880 -0.13483 0.00000 -0.13483 2.20252 R14 2.34149 -0.06785 -0.13330 0.00000 -0.13330 2.20819 R15 2.31197 -0.04846 -0.14421 0.00000 -0.14421 2.16776 R16 2.27010 -0.00672 -0.01817 0.00000 -0.01817 2.25193 A1 1.54860 -0.00042 -0.00816 0.00000 -0.00810 1.54050 A2 1.57618 -0.00041 0.00193 0.00000 0.00186 1.57804 A3 1.59238 0.00034 0.00795 0.00000 0.00793 1.60031 A4 1.56514 0.00032 -0.00206 0.00000 -0.00203 1.56311 A5 1.58538 0.00055 0.00539 0.00000 0.00539 1.59077 A6 1.56458 0.00016 -0.00228 0.00000 -0.00227 1.56231 A7 1.55680 -0.00049 -0.00520 0.00000 -0.00524 1.55156 A8 1.57721 -0.00007 0.00237 0.00000 0.00236 1.57958 A9 1.52943 -0.00850 -0.01527 0.00000 -0.01524 1.51419 A10 1.60093 0.00816 0.01111 0.00000 0.01109 1.61202 A11 1.57617 -0.00233 0.00197 0.00000 0.00195 1.57812 A12 1.57666 0.00267 0.00218 0.00000 0.00220 1.57886 A13 2.01299 0.01407 0.03674 0.00000 0.03571 2.04870 A14 1.99475 0.01425 0.03017 0.00000 0.02932 2.02407 A15 2.01823 0.01389 0.03859 0.00000 0.03749 2.05572 A16 1.80626 -0.01695 -0.03926 0.00000 -0.03988 1.76638 A17 1.79806 -0.01651 -0.04273 0.00000 -0.04376 1.75430 A18 1.80534 -0.01652 -0.03975 0.00000 -0.04050 1.76484 A19 2.02150 0.01414 0.03980 0.00000 0.03869 2.06018 A20 1.99961 0.01423 0.03190 0.00000 0.03098 2.03059 A21 2.00426 0.01397 0.03359 0.00000 0.03265 2.03691 A22 1.80435 -0.01656 -0.04024 0.00000 -0.04113 1.76322 A23 1.79986 -0.01668 -0.04194 0.00000 -0.04286 1.75700 A24 1.80613 -0.01686 -0.03930 0.00000 -0.03990 1.76623 A25 2.27664 0.07681 0.06733 0.00000 0.06733 2.34398 A26 2.27615 0.07474 0.06715 0.00000 0.06715 2.34330 A27 2.27451 0.07286 0.06654 0.00000 0.06654 2.34105 A28 2.30765 0.05993 0.06444 0.00000 0.06444 2.37209 A29 3.14107 -0.00019 -0.00017 0.00000 -0.00014 3.14093 A30 3.17760 0.01084 0.01330 0.00000 0.01331 3.19091 A31 3.13036 -0.00034 -0.00415 0.00000 -0.00415 3.12621 D1 -1.01749 0.00717 0.01099 0.00000 0.01100 -1.00649 D2 1.07329 0.00670 0.00966 0.00000 0.00969 1.08298 D3 -3.11619 0.00682 0.00935 0.00000 0.00932 -3.10687 D4 0.51180 -0.00133 -0.00435 0.00000 -0.00436 0.50745 D5 2.60259 -0.00180 -0.00568 0.00000 -0.00567 2.59692 D6 -1.58690 -0.00168 -0.00599 0.00000 -0.00604 -1.59293 D7 2.08809 -0.00367 -0.00231 0.00000 -0.00230 2.08579 D8 -2.10431 -0.00414 -0.00364 0.00000 -0.00362 -2.10793 D9 -0.01061 -0.00402 -0.00395 0.00000 -0.00398 -0.01459 D10 -2.61856 -0.00100 -0.00020 0.00000 -0.00021 -2.61877 D11 -0.52777 -0.00146 -0.00153 0.00000 -0.00152 -0.52929 D12 1.56593 -0.00135 -0.00184 0.00000 -0.00189 1.56404 D13 -1.04411 0.00020 0.00124 0.00000 0.00134 -1.04276 D14 1.05308 0.00054 0.00225 0.00000 0.00231 1.05540 D15 -3.13947 0.00004 0.00088 0.00000 0.00098 -3.13850 D16 1.04366 -0.00032 -0.00135 0.00000 -0.00139 1.04227 D17 3.14085 0.00001 -0.00034 0.00000 -0.00042 3.14043 D18 -1.05171 -0.00049 -0.00172 0.00000 -0.00176 -1.05347 D19 3.13909 -0.00008 -0.00093 0.00000 -0.00093 3.13816 D20 -1.04690 0.00025 0.00007 0.00000 0.00004 -1.04687 D21 1.04372 -0.00025 -0.00130 0.00000 -0.00130 1.04242 D22 -0.02826 -0.00703 -0.01045 0.00000 -0.01046 -0.03873 D23 2.07070 -0.00657 -0.00870 0.00000 -0.00864 2.06205 D24 -2.12489 -0.00713 -0.01133 0.00000 -0.01140 -2.13629 D25 -1.55760 0.00148 0.00487 0.00000 0.00487 -1.55273 D26 0.54136 0.00193 0.00663 0.00000 0.00669 0.54805 D27 2.62896 0.00138 0.00399 0.00000 0.00393 2.63289 D28 -3.13385 0.00381 0.00285 0.00000 0.00284 -3.13101 D29 -1.03489 0.00426 0.00460 0.00000 0.00466 -1.03023 D30 1.05271 0.00371 0.00197 0.00000 0.00190 1.05460 D31 1.57276 0.00114 0.00072 0.00000 0.00072 1.57348 D32 -2.61146 0.00160 0.00248 0.00000 0.00254 -2.60892 D33 -0.52386 0.00104 -0.00016 0.00000 -0.00022 -0.52409 D34 1.57328 -0.00005 0.00101 0.00000 0.00111 1.57440 D35 -1.56778 0.00014 0.00118 0.00000 0.00125 -1.56653 D36 -0.00382 0.00015 -0.00148 0.00000 -0.00156 -0.00537 D37 3.13775 0.00007 -0.00146 0.00000 -0.00151 3.13624 D38 -0.00129 0.00005 -0.00052 0.00000 -0.00057 -0.00186 D39 -1.56085 -0.00002 0.00366 0.00000 0.00364 -1.55721 D40 1.57316 0.00013 0.00091 0.00000 0.00095 1.57412 D41 -0.01249 -0.00047 -0.00464 0.00000 -0.00467 -0.01717 D42 3.12993 -0.00034 -0.00431 0.00000 -0.00431 3.12561 D43 3.13936 0.00008 -0.00010 0.00000 -0.00009 3.13927 D44 -1.57380 0.00035 -0.00107 0.00000 -0.00102 -1.57482 D45 1.56699 0.00008 -0.00140 0.00000 -0.00139 1.56560 D46 0.00249 -0.00011 0.00093 0.00000 0.00094 0.00344 D47 -3.13906 -0.00003 0.00092 0.00000 0.00090 -3.13816 D48 -1.58305 0.00000 -0.00379 0.00000 -0.00377 -1.58682 D49 1.56613 -0.00015 -0.00104 0.00000 -0.00107 1.56506 D50 -3.13147 0.00046 0.00447 0.00000 0.00449 -3.12697 D51 0.00930 0.00033 0.00414 0.00000 0.00413 0.01343 Item Value Threshold Converged? Maximum Force 0.076812 0.002500 NO RMS Force 0.025231 0.001667 NO Maximum Displacement 0.265179 0.010000 NO RMS Displacement 0.070232 0.006667 NO Predicted change in Energy=-6.612504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.409550 0.542988 -0.000259 2 15 0 -0.407957 0.559907 2.472796 3 15 0 -0.409276 0.551574 -2.472148 4 6 0 -0.390741 2.653968 0.049252 5 6 0 1.676110 0.642992 -0.017403 6 6 0 -0.323752 -1.579672 -0.048495 7 6 0 -2.539124 0.473690 0.017973 8 8 0 -3.367660 -0.382815 0.017665 9 8 0 0.450627 3.460380 0.064849 10 8 0 2.450663 1.517925 -0.018421 11 8 0 0.531148 -2.344237 -0.070696 12 17 0 1.294458 1.623040 3.501797 13 17 0 -2.192479 1.534271 3.456379 14 17 0 -0.355683 -1.429901 3.538965 15 17 0 -0.468561 2.547087 -3.526554 16 17 0 1.366144 -0.415188 -3.477154 17 17 0 -2.121379 -0.510239 -3.490559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.473114 0.000000 3 P 2.471904 4.944952 0.000000 4 C 2.111644 3.202961 3.282965 0.000000 5 C 2.088126 3.248281 3.222261 2.884500 0.000000 6 C 2.124941 3.307839 3.228563 4.235298 2.990092 7 C 2.130780 3.251994 3.277655 3.061069 4.218781 8 O 3.099653 3.959322 3.977976 4.252657 5.147147 9 O 3.042255 3.866280 3.954357 1.165523 3.073475 10 O 3.021862 3.910969 3.890227 3.060842 1.168522 11 O 3.037424 3.973075 3.877769 5.083928 3.199581 12 Cl 4.041603 2.255507 6.303870 3.977786 3.672999 13 Cl 4.013704 2.258614 6.268408 4.013539 5.275179 14 Cl 4.052320 2.258049 6.329503 5.371901 4.590514 15 Cl 4.056434 6.320187 2.257733 3.578249 4.532035 16 Cl 4.019949 6.284915 2.257605 4.994187 3.631212 17 Cl 4.027635 6.296240 2.257410 5.053471 5.273867 6 7 8 9 10 6 C 0.000000 7 C 3.021355 0.000000 8 O 3.271425 1.191667 0.000000 9 O 5.100454 4.226243 5.417720 0.000000 10 O 4.158533 5.098013 6.121030 2.789303 0.000000 11 O 1.147130 4.168350 4.365282 5.806758 4.313186 12 Cl 5.047825 5.306071 6.156133 3.987541 3.706723 13 Cl 5.047070 3.614918 4.108651 4.711515 5.799419 14 Cl 3.590727 4.559437 4.750574 6.052641 5.405576 15 Cl 5.398890 4.598900 5.436046 3.818008 4.678466 16 Cl 3.995933 5.315744 5.884192 5.329539 4.108035 17 Cl 4.027773 3.667754 3.725197 5.917934 6.088741 11 12 13 14 15 11 O 0.000000 12 Cl 5.393017 0.000000 13 Cl 5.907725 3.488362 0.000000 14 Cl 3.827810 3.470561 3.488116 0.000000 15 Cl 6.071856 7.304781 7.263542 8.108683 0.000000 16 Cl 4.002800 7.270851 8.033558 7.295222 3.484775 17 Cl 4.700523 8.069192 7.241893 7.306003 3.475679 16 17 16 Cl 0.000000 17 Cl 3.488843 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000297 -0.050165 -0.033957 2 15 0 -2.472814 -0.047732 -0.030827 3 15 0 2.472064 -0.033196 -0.053732 4 6 0 -0.064045 1.460327 -1.508174 5 6 0 0.018712 1.490885 1.374977 6 6 0 0.063546 -1.495218 1.522705 7 6 0 -0.019464 -1.600392 -1.495678 8 8 0 -0.013916 -2.791940 -1.479750 9 8 0 -0.084518 2.625319 -1.479607 10 8 0 0.014309 2.657464 1.307759 11 8 0 0.091935 -1.434916 2.667897 12 17 0 -3.507655 1.901881 0.433311 13 17 0 -3.464916 -0.618593 -1.977924 14 17 0 -3.524908 -1.426991 1.414692 15 17 0 3.512349 1.345118 -1.508180 16 17 0 3.485527 0.536735 1.881430 17 17 0 3.496297 -1.988746 -0.525613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3051484 0.1369683 0.1308931 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1008.1812246028 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5152. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.384601667 A.U. after 17 cycles Convg = 0.4565D-08 -V/T = 2.2341 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 680 LenP2D= 5152. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.070434179 -0.009682860 0.000379561 2 15 -0.000312745 -0.002773015 -0.064209414 3 15 -0.000023381 0.001646800 0.063924046 4 6 0.000724232 -0.055839010 -0.001501986 5 6 -0.056009724 -0.014175819 0.001176871 6 6 -0.046112646 0.091233212 0.002547794 7 6 0.018667229 -0.024984297 -0.001156901 8 8 -0.024249731 0.008508229 0.000526441 9 8 0.032705769 0.076456891 0.001387376 10 8 0.072182798 0.034903703 -0.000563157 11 8 0.072523697 -0.105940294 -0.002496279 12 17 0.029973463 0.019421494 0.022613470 13 17 -0.030299319 0.017072120 0.021682512 14 17 0.000784954 -0.034552594 0.022884131 15 17 -0.001015269 0.034708527 -0.022723995 16 17 0.030513950 -0.017086453 -0.022127703 17 17 -0.029619097 -0.018916633 -0.022342768 ------------------------------------------------------------------- Cartesian Forces: Max 0.105940294 RMS 0.037577414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.124708126 RMS 0.024014858 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.03356 0.03413 0.03454 0.03567 Eigenvalues --- 0.09510 0.10083 0.10127 0.10182 0.11177 Eigenvalues --- 0.12589 0.13673 0.14149 0.15140 0.15176 Eigenvalues --- 0.15471 0.15471 0.15475 0.16465 0.17000 Eigenvalues --- 0.17544 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25025 Eigenvalues --- 0.26994 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.40956 0.40989 0.91709 1.07232 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25838712D-01. Quartic linear search produced a step of 0.12315. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.07958734 RMS(Int)= 0.00392281 Iteration 2 RMS(Cart)= 0.00411447 RMS(Int)= 0.00009500 Iteration 3 RMS(Cart)= 0.00002229 RMS(Int)= 0.00009419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67351 0.00297 0.00836 0.02246 0.03081 4.70432 R2 4.67122 0.00327 0.00828 0.02316 0.03144 4.70266 R3 3.99043 0.02091 0.00324 0.05931 0.06255 4.05298 R4 3.94599 0.01714 0.00177 0.04673 0.04850 3.99448 R5 4.01556 0.01576 0.00408 0.04729 0.05137 4.06692 R6 4.02659 0.00611 0.00444 0.02375 0.02819 4.05478 R7 4.26229 0.04209 0.01353 0.10126 0.11479 4.37708 R8 4.26816 0.04074 0.01373 0.09943 0.11315 4.38131 R9 4.26709 0.04127 0.01369 0.10021 0.11390 4.38100 R10 4.26650 0.04132 0.01367 0.10026 0.11393 4.38043 R11 4.26626 0.04116 0.01366 0.09998 0.11365 4.37990 R12 4.26589 0.04144 0.01365 0.10041 0.11406 4.37995 R13 2.20252 0.07653 -0.01660 0.05058 0.03398 2.23649 R14 2.20819 0.07398 -0.01642 0.04794 0.03152 2.23971 R15 2.16776 0.12471 -0.01776 0.10987 0.09211 2.25987 R16 2.25193 0.01075 -0.00224 0.00045 -0.00179 2.25014 A1 1.54050 0.00108 -0.00100 0.00091 -0.00010 1.54041 A2 1.57804 -0.00078 0.00023 -0.00150 -0.00126 1.57677 A3 1.60031 -0.00109 0.00098 -0.00108 -0.00011 1.60020 A4 1.56311 0.00074 -0.00025 0.00128 0.00104 1.56415 A5 1.59077 -0.00062 0.00066 -0.00005 0.00061 1.59138 A6 1.56231 0.00059 -0.00028 0.00090 0.00061 1.56292 A7 1.55156 0.00062 -0.00064 0.00016 -0.00049 1.55107 A8 1.57958 -0.00054 0.00029 -0.00066 -0.00039 1.57918 A9 1.51419 -0.00715 -0.00188 -0.02500 -0.02687 1.48731 A10 1.61202 0.00741 0.00137 0.02511 0.02647 1.63849 A11 1.57812 -0.00266 0.00024 -0.00811 -0.00787 1.57025 A12 1.57886 0.00240 0.00027 0.00800 0.00827 1.58713 A13 2.04870 0.00612 0.00440 0.02092 0.02504 2.07374 A14 2.02407 0.00785 0.00361 0.02270 0.02602 2.05009 A15 2.05572 0.00636 0.00462 0.02215 0.02645 2.08217 A16 1.76638 -0.00886 -0.00491 -0.02799 -0.03310 1.73328 A17 1.75430 -0.00771 -0.00539 -0.02645 -0.03209 1.72221 A18 1.76484 -0.00861 -0.00499 -0.02696 -0.03220 1.73263 A19 2.06018 0.00628 0.00476 0.02223 0.02667 2.08685 A20 2.03059 0.00741 0.00381 0.02226 0.02579 2.05637 A21 2.03691 0.00689 0.00402 0.02169 0.02542 2.06234 A22 1.76322 -0.00841 -0.00506 -0.02701 -0.03233 1.73089 A23 1.75700 -0.00817 -0.00528 -0.02702 -0.03255 1.72445 A24 1.76623 -0.00889 -0.00491 -0.02786 -0.03297 1.73326 A25 2.34398 0.07174 0.00829 0.15383 0.16212 2.50610 A26 2.34330 0.06826 0.00827 0.14733 0.15560 2.49890 A27 2.34105 0.06637 0.00819 0.14357 0.15177 2.49282 A28 2.37209 0.05257 0.00794 0.11682 0.12476 2.49684 A29 3.14093 -0.00014 -0.00002 -0.00040 -0.00042 3.14051 A30 3.19091 0.00981 0.00164 0.03312 0.03476 3.22567 A31 3.12621 0.00026 -0.00051 0.00012 -0.00039 3.12582 D1 -1.00649 0.00630 0.00136 0.02174 0.02310 -0.98339 D2 1.08298 0.00587 0.00119 0.01990 0.02109 1.10407 D3 -3.10687 0.00610 0.00115 0.02086 0.02201 -3.08486 D4 0.50745 -0.00082 -0.00054 -0.00322 -0.00375 0.50370 D5 2.59692 -0.00125 -0.00070 -0.00505 -0.00576 2.59116 D6 -1.59293 -0.00102 -0.00074 -0.00410 -0.00484 -1.59777 D7 2.08579 -0.00352 -0.00028 -0.01138 -0.01166 2.07412 D8 -2.10793 -0.00394 -0.00045 -0.01322 -0.01367 -2.12160 D9 -0.01459 -0.00371 -0.00049 -0.01226 -0.01275 -0.02735 D10 -2.61877 -0.00108 -0.00003 -0.00333 -0.00335 -2.62212 D11 -0.52929 -0.00151 -0.00019 -0.00517 -0.00536 -0.53466 D12 1.56404 -0.00128 -0.00023 -0.00421 -0.00445 1.55959 D13 -1.04276 0.00013 0.00017 0.00073 0.00091 -1.04186 D14 1.05540 0.00030 0.00028 0.00161 0.00190 1.05730 D15 -3.13850 -0.00010 0.00012 -0.00016 -0.00005 -3.13855 D16 1.04227 -0.00018 -0.00017 -0.00095 -0.00112 1.04114 D17 3.14043 0.00000 -0.00005 -0.00007 -0.00013 3.14030 D18 -1.05347 -0.00040 -0.00022 -0.00185 -0.00208 -1.05555 D19 3.13816 0.00008 -0.00011 0.00019 0.00009 3.13825 D20 -1.04687 0.00025 0.00000 0.00107 0.00108 -1.04578 D21 1.04242 -0.00015 -0.00016 -0.00071 -0.00087 1.04156 D22 -0.03873 -0.00613 -0.00129 -0.02102 -0.02231 -0.06103 D23 2.06205 -0.00593 -0.00106 -0.01996 -0.02102 2.04103 D24 -2.13629 -0.00621 -0.00140 -0.02159 -0.02299 -2.15929 D25 -1.55273 0.00100 0.00060 0.00397 0.00456 -1.54816 D26 0.54805 0.00120 0.00082 0.00502 0.00585 0.55390 D27 2.63289 0.00092 0.00048 0.00340 0.00388 2.63677 D28 -3.13101 0.00368 0.00035 0.01210 0.01244 -3.11857 D29 -1.03023 0.00388 0.00057 0.01315 0.01373 -1.01650 D30 1.05460 0.00360 0.00023 0.01153 0.01176 1.06636 D31 1.57348 0.00127 0.00009 0.00408 0.00417 1.57765 D32 -2.60892 0.00146 0.00031 0.00514 0.00546 -2.60347 D33 -0.52409 0.00118 -0.00003 0.00351 0.00348 -0.52060 D34 1.57440 -0.00024 0.00014 0.00003 0.00018 1.57458 D35 -1.56653 -0.00010 0.00015 0.00043 0.00060 -1.56594 D36 -0.00537 0.00038 -0.00019 0.00082 0.00061 -0.00476 D37 3.13624 0.00031 -0.00019 0.00058 0.00040 3.13665 D38 -0.00186 0.00009 -0.00007 0.00061 0.00053 -0.00133 D39 -1.55721 -0.00075 0.00045 -0.00114 -0.00071 -1.55791 D40 1.57412 -0.00028 0.00012 -0.00023 -0.00012 1.57400 D41 -0.01717 0.00031 -0.00058 -0.00037 -0.00095 -0.01812 D42 3.12561 0.00037 -0.00053 0.00001 -0.00054 3.12508 D43 3.13927 0.00007 -0.00001 0.00030 0.00033 3.13960 D44 -1.57482 0.00057 -0.00013 0.00151 0.00138 -1.57344 D45 1.56560 0.00035 -0.00017 0.00081 0.00065 1.56626 D46 0.00344 -0.00030 0.00012 -0.00024 -0.00011 0.00332 D47 -3.13816 -0.00023 0.00011 0.00000 0.00010 -3.13806 D48 -1.58682 0.00073 -0.00046 0.00113 0.00065 -1.58616 D49 1.56506 0.00026 -0.00013 0.00022 0.00008 1.56514 D50 -3.12697 -0.00031 0.00055 0.00039 0.00093 -3.12605 D51 0.01343 -0.00038 0.00051 0.00000 0.00050 0.01393 Item Value Threshold Converged? Maximum Force 0.124708 0.002500 NO RMS Force 0.024015 0.001667 NO Maximum Displacement 0.310801 0.010000 NO RMS Displacement 0.080445 0.006667 NO Predicted change in Energy=-7.116577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.411035 0.543282 -0.000318 2 15 0 -0.408495 0.558819 2.489051 3 15 0 -0.410390 0.552092 -2.488844 4 6 0 -0.366995 2.686949 0.051430 5 6 0 1.698483 0.676671 -0.015941 6 6 0 -0.274456 -1.603921 -0.050324 7 6 0 -2.554257 0.441682 0.016766 8 8 0 -3.471011 -0.318174 0.017773 9 8 0 0.354907 3.624578 0.071129 10 8 0 2.600512 1.445465 -0.018181 11 8 0 0.507108 -2.508706 -0.075397 12 17 0 1.304617 1.655579 3.596923 13 17 0 -2.225246 1.528659 3.554050 14 17 0 -0.334136 -1.454487 3.636088 15 17 0 -0.491705 2.570627 -3.625565 16 17 0 1.397762 -0.410191 -3.573525 17 17 0 -2.132675 -0.543154 -3.587129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.489419 0.000000 3 P 2.488542 4.977901 0.000000 4 C 2.144744 3.236149 3.318508 0.000000 5 C 2.113789 3.275398 3.252402 2.883047 0.000000 6 C 2.152124 3.338239 3.257798 4.293074 3.015754 7 C 2.145697 3.275700 3.299460 3.134731 4.259353 8 O 3.178976 4.031791 4.050665 4.320511 5.264459 9 O 3.175870 3.978443 4.071770 1.183502 3.240823 10 O 3.143830 4.015778 3.995976 3.217488 1.185202 11 O 3.187986 4.101759 4.004375 5.270197 3.401402 12 Cl 4.137730 2.316250 6.418372 4.053212 3.763798 13 Cl 4.110458 2.318491 6.384666 4.130748 5.372743 14 Cl 4.149753 2.318324 6.445694 5.477440 4.691555 15 Cl 4.154401 6.437610 2.318023 3.680948 4.627459 16 Cl 4.116876 6.399717 2.317744 5.083990 3.732039 17 Cl 4.124270 6.411483 2.317770 5.175936 5.377652 6 7 8 9 10 6 C 0.000000 7 C 3.063737 0.000000 8 O 3.446120 1.190722 0.000000 9 O 5.267641 4.312425 5.494159 0.000000 10 O 4.191089 5.251709 6.322587 3.130376 0.000000 11 O 1.195871 4.252675 4.542306 6.136922 4.474492 12 Cl 5.140061 5.402035 6.285908 4.148509 3.846097 13 Cl 5.158503 3.715124 4.179471 4.814644 6.004639 14 Cl 3.689922 4.650149 4.921727 6.243446 5.511403 15 Cl 5.500581 4.696072 5.522258 3.936128 4.882726 16 Cl 4.078511 5.406879 6.050689 5.536281 4.186949 17 Cl 4.133666 3.759746 3.851892 6.077903 6.252604 11 12 13 14 15 11 O 0.000000 12 Cl 5.609209 0.000000 13 Cl 6.077743 3.532405 0.000000 14 Cl 3.948948 3.515617 3.533015 0.000000 15 Cl 6.277017 7.498560 7.459070 8.304094 0.000000 16 Cl 4.175396 7.462667 8.227251 7.487894 3.529599 17 Cl 4.812911 8.261961 7.436223 7.499342 3.519928 16 17 16 Cl 0.000000 17 Cl 3.532967 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000256 -0.049274 -0.035710 2 15 0 -2.489156 -0.048415 -0.030051 3 15 0 2.488645 -0.030272 -0.055795 4 6 0 -0.067645 1.537009 -1.477592 5 6 0 0.016700 1.498362 1.403962 6 6 0 0.066599 -1.513920 1.539740 7 6 0 -0.017919 -1.597018 -1.521704 8 8 0 -0.013981 -2.779114 -1.664716 9 8 0 -0.093800 2.714062 -1.598170 10 8 0 0.013916 2.676826 1.530130 11 8 0 0.099183 -1.633165 2.729205 12 17 0 -3.603794 1.920504 0.465886 13 17 0 -3.563026 -0.598926 -2.009733 14 17 0 -3.620887 -1.464495 1.415122 15 17 0 3.610014 1.384770 -1.509554 16 17 0 3.582131 0.519908 1.912333 17 17 0 3.593677 -2.004447 -0.559378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2918968 0.1301776 0.1250120 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 983.6431575121 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5093. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.453112728 A.U. after 18 cycles Convg = 0.6554D-08 -V/T = 2.2356 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5093. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.045160991 -0.003454999 0.000366611 2 15 -0.000347193 -0.002302264 -0.036308930 3 15 -0.000470560 0.001013433 0.036183120 4 6 0.025511144 -0.033977223 -0.001436449 5 6 -0.031273541 0.012196173 0.000864035 6 6 0.036031800 0.014744518 0.000565235 7 6 0.019468482 -0.021495862 -0.000989220 8 8 -0.018371377 0.008813399 0.000388823 9 8 -0.002150605 0.035477036 0.000736018 10 8 0.033896138 0.000901897 -0.000369067 11 8 -0.017371439 -0.012336652 -0.000023312 12 17 0.015505806 0.010498264 0.011528036 13 17 -0.015863374 0.008840013 0.011365824 14 17 0.000534296 -0.018158937 0.011958405 15 17 -0.000566931 0.018183566 -0.011721593 16 17 0.016016628 -0.008733153 -0.011505704 17 17 -0.015388286 -0.010209207 -0.011601829 ------------------------------------------------------------------- Cartesian Forces: Max 0.045160991 RMS 0.017760088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052219300 RMS 0.011838891 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.63D-01 RLast= 4.54D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.932 Quartic linear search produced a step of 1.32022. Iteration 1 RMS(Cart)= 0.10133529 RMS(Int)= 0.00683352 Iteration 2 RMS(Cart)= 0.00882010 RMS(Int)= 0.00023231 Iteration 3 RMS(Cart)= 0.00012669 RMS(Int)= 0.00021493 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70432 -0.00146 0.04068 0.00000 0.04068 4.74500 R2 4.70266 -0.00135 0.04151 0.00000 0.04151 4.74417 R3 4.05298 0.00196 0.08258 0.00000 0.08258 4.13556 R4 3.99448 0.00344 0.06402 0.00000 0.06402 4.05851 R5 4.06692 -0.00123 0.06782 0.00000 0.06782 4.13474 R6 4.05478 -0.00050 0.03722 0.00000 0.03722 4.09200 R7 4.37708 0.02195 0.15154 0.00000 0.15154 4.52862 R8 4.38131 0.02135 0.14938 0.00000 0.14938 4.53070 R9 4.38100 0.02170 0.15038 0.00000 0.15038 4.53137 R10 4.38043 0.02160 0.15041 0.00000 0.15041 4.53084 R11 4.37990 0.02150 0.15004 0.00000 0.15004 4.52994 R12 4.37995 0.02176 0.15059 0.00000 0.15059 4.53054 R13 2.23649 0.02681 0.04485 0.00000 0.04485 2.28135 R14 2.23971 0.02638 0.04161 0.00000 0.04161 2.28132 R15 2.25987 -0.00202 0.12160 0.00000 0.12160 2.38147 R16 2.25014 0.00852 -0.00236 0.00000 -0.00236 2.24778 A1 1.54041 0.00129 -0.00013 0.00000 -0.00017 1.54024 A2 1.57677 -0.00038 -0.00166 0.00000 -0.00159 1.57518 A3 1.60020 -0.00121 -0.00015 0.00000 -0.00016 1.60004 A4 1.56415 0.00046 0.00138 0.00000 0.00142 1.56557 A5 1.59138 -0.00067 0.00081 0.00000 0.00080 1.59218 A6 1.56292 0.00059 0.00081 0.00000 0.00077 1.56370 A7 1.55107 0.00060 -0.00064 0.00000 -0.00063 1.55044 A8 1.57918 -0.00065 -0.00052 0.00000 -0.00060 1.57859 A9 1.48731 -0.00463 -0.03548 0.00000 -0.03548 1.45184 A10 1.63849 0.00524 0.03495 0.00000 0.03495 1.67344 A11 1.57025 -0.00244 -0.01039 0.00000 -0.01039 1.55986 A12 1.58713 0.00183 0.01092 0.00000 0.01092 1.59805 A13 2.07374 0.00147 0.03306 0.00000 0.03243 2.10616 A14 2.05009 0.00335 0.03435 0.00000 0.03366 2.08375 A15 2.08217 0.00241 0.03492 0.00000 0.03419 2.11636 A16 1.73328 -0.00336 -0.04370 0.00000 -0.04414 1.68914 A17 1.72221 -0.00241 -0.04236 0.00000 -0.04288 1.67933 A18 1.73263 -0.00347 -0.04252 0.00000 -0.04311 1.68953 A19 2.08685 0.00191 0.03521 0.00000 0.03447 2.12132 A20 2.05637 0.00293 0.03404 0.00000 0.03337 2.08974 A21 2.06234 0.00249 0.03357 0.00000 0.03292 2.09525 A22 1.73089 -0.00316 -0.04268 0.00000 -0.04326 1.68763 A23 1.72445 -0.00274 -0.04297 0.00000 -0.04351 1.68094 A24 1.73326 -0.00345 -0.04353 0.00000 -0.04397 1.68930 A25 2.50610 0.05222 0.21404 0.00000 0.21404 2.72013 A26 2.49890 0.04771 0.20542 0.00000 0.20542 2.70432 A27 2.49282 0.04793 0.20036 0.00000 0.20037 2.69318 A28 2.49684 0.04165 0.16470 0.00000 0.16470 2.66155 A29 3.14051 0.00020 -0.00055 0.00000 -0.00056 3.13996 A30 3.22567 0.00707 0.04589 0.00000 0.04589 3.27156 A31 3.12582 0.00061 -0.00052 0.00000 -0.00052 3.12530 D1 -0.98339 0.00444 0.03050 0.00000 0.03051 -0.95288 D2 1.10407 0.00398 0.02784 0.00000 0.02783 1.13190 D3 -3.08486 0.00428 0.02905 0.00000 0.02905 -3.05582 D4 0.50370 -0.00017 -0.00495 0.00000 -0.00493 0.49877 D5 2.59116 -0.00063 -0.00760 0.00000 -0.00762 2.58354 D6 -1.59777 -0.00033 -0.00639 0.00000 -0.00640 -1.60417 D7 2.07412 -0.00264 -0.01540 0.00000 -0.01538 2.05875 D8 -2.12160 -0.00309 -0.01805 0.00000 -0.01806 -2.13966 D9 -0.02735 -0.00279 -0.01684 0.00000 -0.01684 -0.04419 D10 -2.62212 -0.00078 -0.00443 0.00000 -0.00441 -2.62653 D11 -0.53466 -0.00123 -0.00708 0.00000 -0.00710 -0.54175 D12 1.55959 -0.00093 -0.00587 0.00000 -0.00587 1.55372 D13 -1.04186 0.00011 0.00120 0.00000 0.00120 -1.04066 D14 1.05730 0.00025 0.00251 0.00000 0.00251 1.05981 D15 -3.13855 -0.00009 -0.00007 0.00000 -0.00010 -3.13865 D16 1.04114 -0.00009 -0.00149 0.00000 -0.00148 1.03966 D17 3.14030 0.00005 -0.00017 0.00000 -0.00017 3.14013 D18 -1.05555 -0.00028 -0.00275 0.00000 -0.00278 -1.05833 D19 3.13825 0.00002 0.00012 0.00000 0.00015 3.13840 D20 -1.04578 0.00016 0.00143 0.00000 0.00147 -1.04432 D21 1.04156 -0.00018 -0.00115 0.00000 -0.00115 1.04041 D22 -0.06103 -0.00415 -0.02945 0.00000 -0.02947 -0.09050 D23 2.04103 -0.00422 -0.02775 0.00000 -0.02774 2.01329 D24 -2.15929 -0.00430 -0.03036 0.00000 -0.03035 -2.18964 D25 -1.54816 0.00046 0.00602 0.00000 0.00601 -1.54216 D26 0.55390 0.00039 0.00773 0.00000 0.00773 0.56164 D27 2.63677 0.00031 0.00512 0.00000 0.00512 2.64189 D28 -3.11857 0.00292 0.01643 0.00000 0.01641 -3.10216 D29 -1.01650 0.00285 0.01813 0.00000 0.01814 -0.99836 D30 1.06636 0.00277 0.01552 0.00000 0.01553 1.08189 D31 1.57765 0.00107 0.00550 0.00000 0.00549 1.58313 D32 -2.60347 0.00100 0.00720 0.00000 0.00721 -2.59626 D33 -0.52060 0.00092 0.00460 0.00000 0.00460 -0.51601 D34 1.57458 -0.00010 0.00024 0.00000 0.00027 1.57484 D35 -1.56594 -0.00030 0.00079 0.00000 0.00082 -1.56512 D36 -0.00476 0.00025 0.00080 0.00000 0.00074 -0.00403 D37 3.13665 0.00029 0.00053 0.00000 0.00059 3.13724 D38 -0.00133 0.00004 0.00070 0.00000 0.00064 -0.00069 D39 -1.55791 -0.00082 -0.00093 0.00000 -0.00096 -1.55887 D40 1.57400 -0.00021 -0.00016 0.00000 -0.00020 1.57380 D41 -0.01812 0.00046 -0.00125 0.00000 -0.00126 -0.01938 D42 3.12508 0.00041 -0.00071 0.00000 -0.00076 3.12432 D43 3.13960 0.00001 0.00044 0.00000 0.00056 3.14016 D44 -1.57344 0.00024 0.00182 0.00000 0.00182 -1.57162 D45 1.56626 0.00042 0.00086 0.00000 0.00090 1.56716 D46 0.00332 -0.00022 -0.00015 0.00000 -0.00008 0.00324 D47 -3.13806 -0.00025 0.00013 0.00000 0.00008 -3.13799 D48 -1.58616 0.00083 0.00086 0.00000 0.00083 -1.58534 D49 1.56514 0.00022 0.00010 0.00000 0.00008 1.56522 D50 -3.12605 -0.00045 0.00122 0.00000 0.00118 -3.12487 D51 0.01393 -0.00039 0.00066 0.00000 0.00064 0.01457 Item Value Threshold Converged? Maximum Force 0.052219 0.002500 NO RMS Force 0.011839 0.001667 NO Maximum Displacement 0.381530 0.010000 NO RMS Displacement 0.104583 0.006667 NO Predicted change in Energy=-2.363871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.409173 0.545206 -0.000372 2 15 0 -0.405334 0.559000 2.510533 3 15 0 -0.408107 0.554297 -2.510863 4 6 0 -0.332824 2.731632 0.054367 5 6 0 1.730835 0.725941 -0.014056 6 6 0 -0.201587 -1.632306 -0.052698 7 6 0 -2.569512 0.398176 0.015047 8 8 0 -3.584819 -0.221498 0.017527 9 8 0 0.199173 3.815044 0.079263 10 8 0 2.777571 1.327371 -0.017661 11 8 0 0.450032 -2.710603 -0.081424 12 17 0 1.317139 1.700495 3.724212 13 17 0 -2.262422 1.518529 3.684729 14 17 0 -0.299113 -1.481293 3.765859 15 17 0 -0.521108 2.599034 -3.757799 16 17 0 1.441198 -0.397814 -3.702432 17 17 0 -2.138962 -0.585442 -3.716245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.510946 0.000000 3 P 2.510507 5.021399 0.000000 4 C 2.188442 3.279990 3.365540 0.000000 5 C 2.147669 3.311289 3.292200 2.878570 0.000000 6 C 2.188011 3.378385 3.296431 4.367223 3.049110 7 C 2.165392 3.307110 3.328103 3.232543 4.312917 8 O 3.266939 4.115019 4.133535 4.392926 5.399520 9 O 3.326900 4.108324 4.208327 1.207238 3.449240 10 O 3.281374 4.136792 4.118524 3.413458 1.207224 11 O 3.368249 4.259131 4.159104 5.499929 3.668082 12 Cl 4.264666 2.396444 6.570114 4.153720 3.885299 13 Cl 4.238143 2.397542 6.538622 4.286548 5.500482 14 Cl 4.278238 2.397900 6.599451 5.614717 4.824969 15 Cl 4.283572 6.592960 2.397618 3.819115 4.753455 16 Cl 4.244809 6.551802 2.397140 5.201357 3.866631 17 Cl 4.251852 6.564143 2.397459 5.336911 5.513733 6 7 8 9 10 6 C 0.000000 7 C 3.120018 0.000000 8 O 3.666275 1.189475 0.000000 9 O 5.463666 4.398264 5.533180 0.000000 10 O 4.199559 5.427317 6.548301 3.584138 0.000000 11 O 1.260221 4.334912 4.741884 6.532444 4.661195 12 Cl 5.261097 5.528109 6.439159 4.359681 4.034068 13 Cl 5.305013 3.849163 4.269051 4.932830 6.256657 14 Cl 3.822787 4.770294 5.141298 6.472285 5.627576 15 Cl 5.633304 4.824324 5.620926 4.089074 5.146556 16 Cl 4.188469 5.526214 6.255400 5.795862 4.282487 17 Cl 4.274450 3.882707 4.020449 6.263947 6.442877 11 12 13 14 15 11 O 0.000000 12 Cl 5.890036 0.000000 13 Cl 6.279082 3.584400 0.000000 14 Cl 4.107799 3.569003 3.586098 0.000000 15 Cl 6.530781 7.756740 7.719513 8.561763 0.000000 16 Cl 4.409434 7.718377 8.482883 7.744546 3.582570 17 Cl 4.942785 8.516486 7.695215 7.756899 3.572123 16 17 16 Cl 0.000000 17 Cl 3.585099 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000185 -0.045272 -0.037562 2 15 0 -2.510745 -0.046713 -0.028746 3 15 0 2.510516 -0.023311 -0.057621 4 6 0 -0.072473 1.658939 -1.408571 5 6 0 0.013994 1.490411 1.463760 6 6 0 0.070569 -1.557157 1.542515 7 6 0 -0.015653 -1.568750 -1.576291 8 8 0 -0.013802 -2.701377 -1.939614 9 8 0 -0.105876 2.826433 -1.713964 10 8 0 0.013442 2.629782 1.862786 11 8 0 0.108651 -1.947079 2.740291 12 17 0 -3.732472 1.936087 0.535904 13 17 0 -3.694190 -0.541198 -2.054370 14 17 0 -3.749173 -1.528506 1.392701 15 17 0 3.740511 1.457365 -1.487055 16 17 0 3.711266 0.471800 1.957160 17 17 0 3.723924 -2.010308 -0.629714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2773356 0.1219469 0.1179834 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 955.0584671369 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5016. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.483855703 A.U. after 18 cycles Convg = 0.8114D-08 -V/T = 2.2369 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5016. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.013765940 0.002086332 0.000317097 2 15 -0.000728380 -0.001743589 -0.005885645 3 15 -0.001099650 0.000223514 0.005883991 4 6 0.033817512 0.006221526 -0.000692395 5 6 0.008205330 0.028732413 0.000406891 6 6 0.078447034 -0.077808820 -0.001689555 7 6 0.021457767 -0.015725430 -0.000799118 8 8 -0.012925865 0.007568812 0.000255372 9 8 -0.024562949 -0.021729394 -0.000500479 10 8 -0.018182453 -0.024177173 -0.000063352 11 8 -0.071003886 0.096072696 0.002707064 12 17 0.001764224 0.001571538 -0.000421055 13 17 -0.001687450 0.001080482 0.000067729 14 17 0.000010913 -0.002301608 0.000073616 15 17 0.000169395 0.002275610 0.000195836 16 17 0.001831580 -0.000918220 0.000057143 17 17 -0.001747184 -0.001428689 0.000086862 ------------------------------------------------------------------- Cartesian Forces: Max 0.096072696 RMS 0.024965494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.118979859 RMS 0.014259494 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.02860 0.02909 0.02954 0.03065 Eigenvalues --- 0.05510 0.10090 0.10121 0.10181 0.10740 Eigenvalues --- 0.11922 0.12440 0.14149 0.14209 0.14669 Eigenvalues --- 0.15457 0.15474 0.15475 0.16272 0.16380 Eigenvalues --- 0.17279 0.24350 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25081 Eigenvalues --- 0.27143 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.40989 0.42439 0.91902 1.16533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.69726478D-02. Quartic linear search produced a step of 0.04099. Iteration 1 RMS(Cart)= 0.05555844 RMS(Int)= 0.00421958 Iteration 2 RMS(Cart)= 0.00458865 RMS(Int)= 0.00002992 Iteration 3 RMS(Cart)= 0.00001468 RMS(Int)= 0.00002769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74500 -0.00617 0.00167 -0.03728 -0.03562 4.70938 R2 4.74417 -0.00622 0.00170 -0.03748 -0.03578 4.70839 R3 4.13556 -0.01520 0.00338 -0.06715 -0.06376 4.07179 R4 4.05851 -0.00956 0.00262 -0.03721 -0.03459 4.02392 R5 4.13474 -0.01749 0.00278 -0.07918 -0.07641 4.05834 R6 4.09200 -0.00796 0.00153 -0.03997 -0.03845 4.05355 R7 4.52862 0.00180 0.00621 0.03466 0.04087 4.56949 R8 4.53070 0.00177 0.00612 0.03437 0.04049 4.57119 R9 4.53137 0.00200 0.00616 0.03533 0.04149 4.57287 R10 4.53084 0.00183 0.00616 0.03472 0.04088 4.57173 R11 4.52994 0.00175 0.00615 0.03437 0.04052 4.57046 R12 4.53054 0.00190 0.00617 0.03498 0.04116 4.57170 R13 2.28135 -0.03033 0.00184 0.01473 0.01657 2.29792 R14 2.28132 -0.02781 0.00171 0.01755 0.01926 2.30058 R15 2.38147 -0.11898 0.00498 -0.15007 -0.14509 2.23638 R16 2.24778 0.00709 -0.00010 0.00834 0.00824 2.25602 A1 1.54024 0.00148 -0.00001 0.00887 0.00886 1.54909 A2 1.57518 0.00009 -0.00007 0.00006 -0.00007 1.57511 A3 1.60004 -0.00133 -0.00001 -0.00781 -0.00780 1.59223 A4 1.56557 0.00004 0.00006 0.00082 0.00077 1.56634 A5 1.59218 -0.00065 0.00003 -0.00316 -0.00308 1.58910 A6 1.56370 0.00070 0.00003 0.00400 0.00410 1.56779 A7 1.55044 0.00060 -0.00003 0.00254 0.00255 1.55300 A8 1.57859 -0.00081 -0.00002 -0.00471 -0.00468 1.57391 A9 1.45184 -0.00068 -0.00145 -0.01008 -0.01153 1.44030 A10 1.67344 0.00182 0.00143 0.01872 0.02014 1.69359 A11 1.55986 -0.00167 -0.00043 -0.01406 -0.01448 1.54537 A12 1.59805 0.00053 0.00045 0.00542 0.00587 1.60392 A13 2.10616 -0.00321 0.00133 -0.00713 -0.00581 2.10035 A14 2.08375 -0.00112 0.00138 0.00139 0.00275 2.08650 A15 2.11636 -0.00163 0.00140 0.00109 0.00248 2.11883 A16 1.68914 0.00251 -0.00181 0.00035 -0.00147 1.68768 A17 1.67933 0.00326 -0.00176 0.00445 0.00268 1.68201 A18 1.68953 0.00208 -0.00177 0.00126 -0.00053 1.68900 A19 2.12132 -0.00244 0.00141 -0.00278 -0.00139 2.11994 A20 2.08974 -0.00164 0.00137 -0.00114 0.00021 2.08995 A21 2.09525 -0.00190 0.00135 -0.00059 0.00074 2.09600 A22 1.68763 0.00248 -0.00177 0.00027 -0.00152 1.68611 A23 1.68094 0.00304 -0.00178 0.00434 0.00254 1.68348 A24 1.68930 0.00236 -0.00180 0.00136 -0.00046 1.68884 A25 2.72013 0.02845 0.00877 0.14379 0.15256 2.87270 A26 2.70432 0.02716 0.00842 0.13610 0.14451 2.84884 A27 2.69318 0.02639 0.00821 0.13257 0.14078 2.83396 A28 2.66155 0.02967 0.00675 0.13617 0.14292 2.80446 A29 3.13996 0.00071 -0.00002 0.00349 0.00341 3.14336 A30 3.27156 0.00234 0.00188 0.02411 0.02599 3.29755 A31 3.12530 0.00113 -0.00002 0.00861 0.00859 3.13389 D1 -0.95288 0.00138 0.00125 0.01515 0.01639 -0.93649 D2 1.13190 0.00093 0.00114 0.01008 0.01121 1.14311 D3 -3.05582 0.00135 0.00119 0.01454 0.01573 -3.04008 D4 0.49877 0.00070 -0.00020 0.00514 0.00493 0.50369 D5 2.58354 0.00025 -0.00031 0.00007 -0.00026 2.58329 D6 -1.60417 0.00068 -0.00026 0.00453 0.00426 -1.59991 D7 2.05875 -0.00096 -0.00063 -0.00895 -0.00960 2.04915 D8 -2.13966 -0.00142 -0.00074 -0.01403 -0.01478 -2.15444 D9 -0.04419 -0.00099 -0.00069 -0.00957 -0.01026 -0.05445 D10 -2.62653 -0.00043 -0.00018 -0.00347 -0.00367 -2.63020 D11 -0.54175 -0.00088 -0.00029 -0.00855 -0.00885 -0.55060 D12 1.55372 -0.00045 -0.00024 -0.00409 -0.00433 1.54939 D13 -1.04066 0.00004 0.00005 0.00251 0.00257 -1.03809 D14 1.05981 0.00023 0.00010 0.00197 0.00208 1.06189 D15 -3.13865 -0.00005 0.00000 -0.00038 -0.00037 -3.13902 D16 1.03966 -0.00001 -0.00006 0.00012 0.00007 1.03973 D17 3.14013 0.00017 -0.00001 -0.00042 -0.00042 3.13971 D18 -1.05833 -0.00011 -0.00011 -0.00277 -0.00287 -1.06120 D19 3.13840 -0.00012 0.00001 0.00155 0.00156 3.13996 D20 -1.04432 0.00006 0.00006 0.00101 0.00107 -1.04324 D21 1.04041 -0.00022 -0.00005 -0.00134 -0.00138 1.03903 D22 -0.09050 -0.00098 -0.00121 -0.01053 -0.01175 -0.10225 D23 2.01329 -0.00135 -0.00114 -0.01416 -0.01531 1.99798 D24 -2.18964 -0.00123 -0.00124 -0.01381 -0.01507 -2.20471 D25 -1.54216 -0.00032 0.00025 -0.00056 -0.00032 -1.54247 D26 0.56164 -0.00068 0.00032 -0.00419 -0.00388 0.55776 D27 2.64189 -0.00057 0.00021 -0.00384 -0.00364 2.63825 D28 -3.10216 0.00136 0.00067 0.01360 0.01426 -3.08790 D29 -0.99836 0.00100 0.00074 0.00996 0.01070 -0.98766 D30 1.08189 0.00111 0.00064 0.01031 0.01094 1.09283 D31 1.58313 0.00081 0.00022 0.00806 0.00828 1.59142 D32 -2.59626 0.00045 0.00030 0.00443 0.00472 -2.59154 D33 -0.51601 0.00056 0.00019 0.00478 0.00496 -0.51104 D34 1.57484 0.00013 0.00001 0.00080 0.00073 1.57558 D35 -1.56512 -0.00058 0.00003 -0.00269 -0.00267 -1.56779 D36 -0.00403 0.00020 0.00003 0.00148 0.00161 -0.00242 D37 3.13724 0.00027 0.00002 0.00195 0.00197 3.13921 D38 -0.00069 0.00004 0.00003 0.00095 0.00097 0.00029 D39 -1.55887 -0.00088 -0.00004 -0.00503 -0.00505 -1.56393 D40 1.57380 -0.00015 -0.00001 0.00024 0.00026 1.57406 D41 -0.01938 0.00059 -0.00005 0.00381 0.00379 -0.01559 D42 3.12432 0.00045 -0.00003 0.00284 0.00281 3.12713 D43 3.14016 -0.00006 0.00002 -0.00035 -0.00041 3.13975 D44 -1.57162 -0.00020 0.00007 -0.00009 -0.00009 -1.57171 D45 1.56716 0.00059 0.00004 0.00389 0.00394 1.57110 D46 0.00324 -0.00014 0.00000 -0.00036 -0.00038 0.00286 D47 -3.13799 -0.00021 0.00000 -0.00086 -0.00077 -3.13876 D48 -1.58534 0.00093 0.00003 0.00556 0.00561 -1.57973 D49 1.56522 0.00018 0.00000 0.00020 0.00024 1.56546 D50 -3.12487 -0.00055 0.00005 -0.00328 -0.00323 -3.12811 D51 0.01457 -0.00040 0.00003 -0.00225 -0.00220 0.01237 Item Value Threshold Converged? Maximum Force 0.118980 0.002500 NO RMS Force 0.014259 0.001667 NO Maximum Displacement 0.281031 0.010000 NO RMS Displacement 0.056293 0.006667 NO Predicted change in Energy=-2.074425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.394921 0.545750 -0.000224 2 15 0 -0.394990 0.548407 2.491872 3 15 0 -0.398948 0.551728 -2.491787 4 6 0 -0.315554 2.698530 0.044240 5 6 0 1.725070 0.745112 -0.009565 6 6 0 -0.139798 -1.586172 -0.043976 7 6 0 -2.532007 0.361377 0.009469 8 8 0 -3.620532 -0.128885 0.011454 9 8 0 0.050458 3.857924 0.066909 10 8 0 2.852670 1.204028 -0.012638 11 8 0 0.350001 -2.663245 -0.067317 12 17 0 1.330333 1.723663 3.712162 13 17 0 -2.276388 1.492455 3.683728 14 17 0 -0.261568 -1.511400 3.754846 15 17 0 -0.535907 2.613895 -3.749362 16 17 0 1.476984 -0.385162 -3.697047 17 17 0 -2.131915 -0.622234 -3.704777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.492098 0.000000 3 P 2.491573 4.983661 0.000000 4 C 2.154701 3.258872 3.323724 0.000000 5 C 2.129365 3.284895 3.272656 2.825400 0.000000 6 C 2.147579 3.324466 3.260300 4.289212 2.985599 7 C 2.145046 3.280876 3.292788 3.221205 4.274380 8 O 3.295426 4.124963 4.136188 4.349509 5.416620 9 O 3.342658 4.126957 4.204737 1.216007 3.535501 10 O 3.313659 4.153277 4.140615 3.503486 1.217413 11 O 3.295006 4.173628 4.095734 5.404077 3.675738 12 Cl 4.259788 2.418072 6.546206 4.136781 3.868414 13 Cl 4.243545 2.418968 6.522785 4.306432 5.496417 14 Cl 4.283714 2.419857 6.579953 5.612043 4.817610 15 Cl 4.284056 6.575645 2.419253 3.800939 4.752941 16 Cl 4.247014 6.532883 2.418582 5.169098 3.864789 17 Cl 4.255003 6.541084 2.419237 5.327455 5.513671 6 7 8 9 10 6 C 0.000000 7 C 3.085201 0.000000 8 O 3.773892 1.193837 0.000000 9 O 5.448547 4.347214 5.419768 0.000000 10 O 4.091584 5.450257 6.609053 3.860295 0.000000 11 O 1.183442 4.178541 4.711084 6.529425 4.606750 12 Cl 5.217745 5.521180 6.452769 4.413730 4.057297 13 Cl 5.285711 3.852903 4.233328 4.908262 6.328787 14 Cl 3.801509 4.763406 5.216029 6.521340 5.591598 15 Cl 5.614922 4.815295 5.584039 4.056520 5.237679 16 Cl 4.171491 5.510680 6.308988 5.848599 4.241805 17 Cl 4.277753 3.863054 4.033578 6.249815 6.466314 11 12 13 14 15 11 O 0.000000 12 Cl 5.872859 0.000000 13 Cl 6.183697 3.614236 0.000000 14 Cl 4.038526 3.605774 3.617693 0.000000 15 Cl 6.495421 7.742719 7.716070 8.567757 0.000000 16 Cl 4.431105 7.704870 8.490529 7.734448 3.612313 17 Cl 4.853530 8.514774 7.686533 7.741756 3.608568 16 17 16 Cl 0.000000 17 Cl 3.616686 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000129 -0.038093 -0.030152 2 15 0 -2.491937 -0.046538 -0.021007 3 15 0 2.491608 -0.026140 -0.048183 4 6 0 -0.057321 1.588368 -1.442264 5 6 0 0.009098 1.555482 1.382163 6 6 0 0.056873 -1.420870 1.612042 7 6 0 -0.009289 -1.632397 -1.465188 8 8 0 -0.008738 -2.733947 -1.925441 9 8 0 -0.086857 2.685101 -1.966646 10 8 0 0.009840 2.660829 1.892361 11 8 0 0.086920 -1.872968 2.705313 12 17 0 -3.718633 1.985200 0.441955 13 17 0 -3.690220 -0.646891 -2.034735 14 17 0 -3.742379 -1.465182 1.488812 15 17 0 3.736636 1.391789 -1.562173 16 17 0 3.703250 0.575764 1.956605 17 17 0 3.710994 -2.062184 -0.517579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2756026 0.1220118 0.1186511 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 957.2890844785 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5018. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.506599888 A.U. after 18 cycles Convg = 0.5770D-08 -V/T = 2.2369 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5018. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.002028675 0.006758193 0.000260386 2 15 -0.000963009 -0.000845691 0.004305094 3 15 -0.001488177 0.000345014 -0.004355218 4 6 0.022609322 0.033060610 0.000260743 5 6 0.036248773 0.027116073 0.000115221 6 6 0.001978800 0.029891189 0.000888462 7 6 0.006386569 -0.014988577 -0.000399741 8 8 -0.000388198 0.009966372 0.000127871 9 8 -0.020978641 -0.044229846 -0.000914563 10 8 -0.043086666 -0.025557094 0.000046105 11 8 0.001217749 -0.021486644 -0.000317119 12 17 -0.001607010 -0.000858078 -0.002570676 13 17 0.001814685 -0.000867259 -0.002072909 14 17 -0.000179675 0.001797199 -0.002370902 15 17 0.000373191 -0.001794422 0.002397818 16 17 -0.001677018 0.000786130 0.002244058 17 17 0.001767980 0.000906831 0.002355370 ------------------------------------------------------------------- Cartesian Forces: Max 0.044229846 RMS 0.014302389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049542078 RMS 0.008383002 Search for a local minimum. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.10D+00 RLast= 3.68D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.02859 0.02913 0.02951 0.03069 Eigenvalues --- 0.03234 0.07846 0.10128 0.10190 0.10362 Eigenvalues --- 0.10749 0.12302 0.14112 0.14149 0.14675 Eigenvalues --- 0.15460 0.15474 0.15484 0.15860 0.16263 Eigenvalues --- 0.17317 0.22166 0.24981 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25005 0.25031 Eigenvalues --- 0.26561 0.30383 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.40988 0.73301 0.92675 1.08029 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.11984347D-02. Quartic linear search produced a step of 0.18362. Iteration 1 RMS(Cart)= 0.07047619 RMS(Int)= 0.00585661 Iteration 2 RMS(Cart)= 0.00606708 RMS(Int)= 0.00005586 Iteration 3 RMS(Cart)= 0.00002236 RMS(Int)= 0.00004852 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70938 -0.00271 -0.00654 -0.03180 -0.03834 4.67104 R2 4.70839 -0.00264 -0.00657 -0.03134 -0.03791 4.67048 R3 4.07179 -0.01111 -0.01171 -0.08696 -0.09867 3.97313 R4 4.02392 -0.00666 -0.00635 -0.04928 -0.05563 3.96829 R5 4.05834 -0.00798 -0.01403 -0.07091 -0.08494 3.97340 R6 4.05355 -0.00555 -0.00706 -0.04764 -0.05470 3.99885 R7 4.56949 -0.00286 0.00750 0.01327 0.02077 4.59026 R8 4.57119 -0.00277 0.00743 0.01333 0.02076 4.59195 R9 4.57287 -0.00278 0.00762 0.01378 0.02140 4.59426 R10 4.57173 -0.00280 0.00751 0.01345 0.02096 4.59269 R11 4.57046 -0.00272 0.00744 0.01354 0.02098 4.59144 R12 4.57170 -0.00289 0.00756 0.01327 0.02083 4.59252 R13 2.29792 -0.04850 0.00304 -0.08869 -0.08565 2.21227 R14 2.30058 -0.04954 0.00354 -0.09135 -0.08781 2.21276 R15 2.23638 0.02007 -0.02664 0.04132 0.01468 2.25106 R16 2.25602 -0.00374 0.00151 -0.00045 0.00107 2.25709 A1 1.54909 0.00085 0.00163 0.00881 0.01047 1.55957 A2 1.57511 0.00040 -0.00001 0.00241 0.00222 1.57733 A3 1.59223 -0.00082 -0.00143 -0.00814 -0.00954 1.58269 A4 1.56634 -0.00037 0.00014 -0.00187 -0.00190 1.56444 A5 1.58910 -0.00036 -0.00057 -0.00299 -0.00356 1.58554 A6 1.56779 0.00069 0.00075 0.00606 0.00695 1.57475 A7 1.55300 0.00050 0.00047 0.00359 0.00407 1.55706 A8 1.57391 -0.00073 -0.00086 -0.00652 -0.00726 1.56665 A9 1.44030 0.00153 -0.00212 0.01052 0.00840 1.44870 A10 1.69359 -0.00055 0.00370 0.00085 0.00454 1.69813 A11 1.54537 -0.00078 -0.00266 -0.01111 -0.01377 1.53160 A12 1.60392 -0.00020 0.00108 -0.00026 0.00083 1.60475 A13 2.10035 -0.00265 -0.00107 -0.01218 -0.01327 2.08708 A14 2.08650 -0.00095 0.00050 -0.00153 -0.00103 2.08547 A15 2.11883 -0.00173 0.00045 -0.00485 -0.00440 2.11443 A16 1.68768 0.00220 -0.00027 0.00681 0.00652 1.69420 A17 1.68201 0.00284 0.00049 0.01092 0.01139 1.69340 A18 1.68900 0.00199 -0.00010 0.00668 0.00659 1.69559 A19 2.11994 -0.00187 -0.00025 -0.00643 -0.00669 2.11325 A20 2.08995 -0.00177 0.00004 -0.00685 -0.00684 2.08311 A21 2.09600 -0.00166 0.00014 -0.00501 -0.00489 2.09111 A22 1.68611 0.00221 -0.00028 0.00637 0.00608 1.69219 A23 1.68348 0.00259 0.00047 0.01117 0.01165 1.69513 A24 1.68884 0.00219 -0.00008 0.00654 0.00643 1.69527 A25 2.87270 0.01537 0.02801 0.13002 0.15803 3.03073 A26 2.84884 0.01709 0.02654 0.13367 0.16020 3.00904 A27 2.83396 0.01741 0.02585 0.13307 0.15892 2.99288 A28 2.80446 0.02086 0.02624 0.14573 0.17198 2.97644 A29 3.14336 0.00104 0.00063 0.00774 0.00837 3.15173 A30 3.29755 -0.00075 0.00477 0.00057 0.00534 3.30289 A31 3.13389 0.00098 0.00158 0.01136 0.01294 3.14683 D1 -0.93649 -0.00067 0.00301 -0.00076 0.00223 -0.93426 D2 1.14311 -0.00086 0.00206 -0.00383 -0.00179 1.14132 D3 -3.04008 -0.00052 0.00289 0.00002 0.00288 -3.03721 D4 0.50369 0.00086 0.00090 0.00977 0.01067 0.51436 D5 2.58329 0.00066 -0.00005 0.00670 0.00665 2.58994 D6 -1.59991 0.00100 0.00078 0.01055 0.01132 -1.58859 D7 2.04915 0.00009 -0.00176 -0.00132 -0.00311 2.04604 D8 -2.15444 -0.00011 -0.00271 -0.00440 -0.00713 -2.16157 D9 -0.05445 0.00023 -0.00188 -0.00054 -0.00246 -0.05691 D10 -2.63020 -0.00012 -0.00067 -0.00159 -0.00227 -2.63247 D11 -0.55060 -0.00031 -0.00163 -0.00466 -0.00629 -0.55689 D12 1.54939 0.00003 -0.00079 -0.00081 -0.00162 1.54777 D13 -1.03809 0.00000 0.00047 0.00214 0.00265 -1.03544 D14 1.06189 0.00026 0.00038 0.00332 0.00371 1.06560 D15 -3.13902 0.00001 -0.00007 -0.00092 -0.00096 -3.13998 D16 1.03973 0.00000 0.00001 0.00154 0.00158 1.04131 D17 3.13971 0.00026 -0.00008 0.00271 0.00263 -3.14084 D18 -1.06120 0.00001 -0.00053 -0.00153 -0.00204 -1.06324 D19 3.13996 -0.00024 0.00029 0.00045 0.00078 3.14073 D20 -1.04324 0.00002 0.00020 0.00162 0.00183 -1.04141 D21 1.03903 -0.00023 -0.00025 -0.00262 -0.00284 1.03619 D22 -0.10225 0.00096 -0.00216 0.00563 0.00343 -0.09882 D23 1.99798 0.00063 -0.00281 0.00183 -0.00100 1.99698 D24 -2.20471 0.00058 -0.00277 0.00008 -0.00271 -2.20742 D25 -1.54247 -0.00058 -0.00006 -0.00502 -0.00509 -1.54756 D26 0.55776 -0.00091 -0.00071 -0.00882 -0.00952 0.54824 D27 2.63825 -0.00096 -0.00067 -0.01057 -0.01124 2.62702 D28 -3.08790 0.00020 0.00262 0.00622 0.00879 -3.07911 D29 -0.98766 -0.00012 0.00196 0.00241 0.00436 -0.98331 D30 1.09283 -0.00017 0.00201 0.00067 0.00264 1.09547 D31 1.59142 0.00039 0.00152 0.00635 0.00785 1.59927 D32 -2.59154 0.00007 0.00087 0.00254 0.00342 -2.58812 D33 -0.51104 0.00002 0.00091 0.00080 0.00170 -0.50934 D34 1.57558 0.00039 0.00013 0.00256 0.00272 1.57829 D35 -1.56779 -0.00065 -0.00049 -0.00518 -0.00565 -1.57344 D36 -0.00242 0.00013 0.00030 0.00152 0.00195 -0.00047 D37 3.13921 0.00014 0.00036 0.00175 0.00204 3.14125 D38 0.00029 0.00004 0.00018 0.00077 0.00075 0.00104 D39 -1.56393 -0.00050 -0.00093 -0.00519 -0.00614 -1.57007 D40 1.57406 -0.00014 0.00005 -0.00041 -0.00029 1.57377 D41 -0.01559 0.00032 0.00070 0.00346 0.00420 -0.01139 D42 3.12713 0.00034 0.00052 0.00305 0.00354 3.13067 D43 3.13975 -0.00004 -0.00008 -0.00071 -0.00087 3.13888 D44 -1.57171 -0.00046 -0.00002 -0.00281 -0.00285 -1.57456 D45 1.57110 0.00064 0.00072 0.00574 0.00650 1.57760 D46 0.00286 -0.00006 -0.00007 -0.00043 -0.00055 0.00231 D47 -3.13876 -0.00007 -0.00014 -0.00067 -0.00065 -3.13940 D48 -1.57973 0.00052 0.00103 0.00560 0.00664 -1.57309 D49 1.56546 0.00016 0.00004 0.00077 0.00085 1.56631 D50 -3.12811 -0.00030 -0.00059 -0.00305 -0.00364 -3.13175 D51 0.01237 -0.00031 -0.00040 -0.00261 -0.00297 0.00940 Item Value Threshold Converged? Maximum Force 0.049542 0.002500 NO RMS Force 0.008383 0.001667 NO Maximum Displacement 0.400985 0.010000 NO RMS Displacement 0.070645 0.006667 NO Predicted change in Energy=-1.341776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.366298 0.558775 -0.000016 2 15 0 -0.376221 0.548359 2.471751 3 15 0 -0.381621 0.561093 -2.471481 4 6 0 -0.317967 2.660455 0.032646 5 6 0 1.723310 0.766639 -0.004475 6 6 0 -0.076433 -1.523525 -0.032644 7 6 0 -2.470877 0.338286 0.004051 8 8 0 -3.622153 0.020235 0.005124 9 8 0 -0.161734 3.820531 0.050257 10 8 0 2.862962 1.035524 -0.006240 11 8 0 0.260780 -2.665865 -0.050785 12 17 0 1.346172 1.759481 3.682906 13 17 0 -2.283277 1.468147 3.664145 14 17 0 -0.212191 -1.530728 3.721200 15 17 0 -0.547257 2.637733 -3.723161 16 17 0 1.518708 -0.357186 -3.675175 17 17 0 -2.112917 -0.652185 -3.670115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.471809 0.000000 3 P 2.471513 4.943251 0.000000 4 C 2.102489 3.227007 3.268336 0.000000 5 C 2.099927 3.253825 3.249477 2.784731 0.000000 6 C 2.102632 3.264134 3.222840 4.191454 2.912854 7 C 2.116101 3.243649 3.246982 3.166751 4.216013 8 O 3.300098 4.110869 4.114262 4.229559 5.397332 9 O 3.268550 4.076364 4.126917 1.170681 3.589240 10 O 3.264269 4.107320 4.102416 3.572145 1.170944 11 O 3.285439 4.135238 4.084814 5.358320 3.731383 12 Cl 4.235347 2.429064 6.503682 4.111631 3.837284 13 Cl 4.234128 2.429954 6.487291 4.297886 5.477557 14 Cl 4.270506 2.431179 6.538632 5.584141 4.785887 15 Cl 4.268094 6.540006 2.430345 3.762868 4.741845 16 Cl 4.230724 6.495804 2.429684 5.121276 3.844331 17 Cl 4.241076 6.494608 2.430258 5.282601 5.492414 6 7 8 9 10 6 C 0.000000 7 C 3.033323 0.000000 8 O 3.867396 1.194401 0.000000 9 O 5.345379 4.178553 5.139921 0.000000 10 O 3.897368 5.379228 6.564120 4.111963 0.000000 11 O 1.191211 4.060773 4.721804 6.500927 4.524778 12 Cl 5.158221 5.488500 6.421473 4.440478 4.053956 13 Cl 5.242758 3.835110 4.156618 4.805708 6.335824 14 Cl 3.756304 4.734139 5.276604 6.489556 5.471382 15 Cl 5.581905 4.783292 5.496035 3.973201 5.292653 16 Cl 4.144015 5.471487 6.333680 5.844317 4.148222 17 Cl 4.258837 3.822128 4.029556 6.136242 6.405601 11 12 13 14 15 11 O 0.000000 12 Cl 5.890858 0.000000 13 Cl 6.112527 3.641171 0.000000 14 Cl 3.967380 3.640801 3.644983 0.000000 15 Cl 6.501341 7.694559 7.678150 8.538551 0.000000 16 Cl 4.477565 7.658421 8.464783 7.686324 3.638688 17 Cl 4.773772 8.476340 7.636504 7.682196 3.643854 16 17 16 Cl 0.000000 17 Cl 3.643590 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 -0.000067 -0.017277 -0.022164 2 15 0 -2.471787 -0.037317 -0.015905 3 15 0 2.471374 -0.020719 -0.040733 4 6 0 -0.039743 1.514380 -1.461925 5 6 0 0.003974 1.596701 1.321246 6 6 0 0.039555 -1.297883 1.645031 7 6 0 -0.003675 -1.650754 -1.367387 8 8 0 -0.003837 -2.685027 -1.964776 9 8 0 -0.061208 2.450699 -2.164307 10 8 0 0.004990 2.587782 1.944837 11 8 0 0.061556 -1.875417 2.686642 12 17 0 -3.686753 2.031287 0.364993 13 17 0 -3.667498 -0.722298 -2.017342 14 17 0 -3.714262 -1.406838 1.562480 15 17 0 3.716089 1.345937 -1.618551 16 17 0 3.678380 0.660645 1.954823 17 17 0 3.673826 -2.097134 -0.426433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2764399 0.1228785 0.1207692 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.0384472278 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 677 LenP2D= 5037. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.515631306 A.U. after 17 cycles Convg = 0.8059D-08 -V/T = 2.2365 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 677 LenP2D= 5037. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.005507941 -0.000297736 0.000042070 2 15 -0.001080530 -0.000254893 0.010633983 3 15 -0.001484753 0.000242886 -0.010698593 4 6 -0.011362613 -0.046780722 -0.000564832 5 6 -0.046521643 -0.007907275 0.000099809 6 6 -0.000107887 0.000511992 -0.000174868 7 6 -0.004199321 -0.006983902 -0.000040529 8 8 0.004118551 0.005598693 0.000043936 9 8 0.005820368 0.050695769 0.000655622 10 8 0.049967361 0.008137008 -0.000109964 11 8 -0.001375978 -0.003135892 0.000074523 12 17 -0.003347194 -0.002228688 -0.003105667 13 17 0.003807272 -0.001854227 -0.002796215 14 17 -0.000349091 0.004285421 -0.003176020 15 17 0.000481955 -0.004124040 0.003112437 16 17 -0.003595430 0.001670971 0.002916142 17 17 0.003720993 0.002424635 0.003088167 ------------------------------------------------------------------- Cartesian Forces: Max 0.050695769 RMS 0.014184199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051023049 RMS 0.007608529 Search for a local minimum. Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 6.73D-01 RLast= 3.90D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00994 0.02902 0.02957 0.03004 Eigenvalues --- 0.03125 0.07846 0.10130 0.10184 0.10663 Eigenvalues --- 0.10802 0.11548 0.14149 0.14194 0.14735 Eigenvalues --- 0.15461 0.15473 0.15484 0.16112 0.16299 Eigenvalues --- 0.17245 0.20589 0.24963 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25005 0.25057 Eigenvalues --- 0.26343 0.30383 0.30384 0.30384 0.30384 Eigenvalues --- 0.30385 0.40988 0.91883 1.00600 1.24966 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.22751063D-03. Quartic linear search produced a step of -0.19090. Iteration 1 RMS(Cart)= 0.03362922 RMS(Int)= 0.00082102 Iteration 2 RMS(Cart)= 0.00102539 RMS(Int)= 0.00001556 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00001475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67104 0.00156 0.00732 -0.00016 0.00716 4.67820 R2 4.67048 0.00159 0.00724 0.00030 0.00753 4.67802 R3 3.97313 0.00379 0.01884 -0.01818 0.00065 3.97378 R4 3.96829 0.00345 0.01062 -0.00497 0.00565 3.97393 R5 3.97340 0.00240 0.01621 -0.01827 -0.00206 3.97134 R6 3.99885 0.00022 0.01044 -0.01774 -0.00730 3.99155 R7 4.59026 -0.00503 -0.00397 -0.00483 -0.00879 4.58147 R8 4.59195 -0.00506 -0.00396 -0.00508 -0.00904 4.58291 R9 4.59426 -0.00532 -0.00408 -0.00561 -0.00969 4.58457 R10 4.59269 -0.00516 -0.00400 -0.00524 -0.00924 4.58345 R11 4.59144 -0.00489 -0.00400 -0.00446 -0.00847 4.58297 R12 4.59252 -0.00538 -0.00398 -0.00593 -0.00991 4.58261 R13 2.21227 0.05102 0.01635 0.02112 0.03747 2.24974 R14 2.21276 0.05050 0.01676 0.01966 0.03642 2.24919 R15 2.25106 0.00262 -0.00280 -0.00402 -0.00682 2.24424 R16 2.25709 -0.00546 -0.00020 -0.00600 -0.00620 2.25089 A1 1.55957 -0.00003 -0.00200 0.00333 0.00127 1.56083 A2 1.57733 0.00051 -0.00042 0.00379 0.00336 1.58069 A3 1.58269 0.00011 0.00182 -0.00272 -0.00093 1.58176 A4 1.56444 -0.00052 0.00036 -0.00369 -0.00334 1.56111 A5 1.58554 -0.00013 0.00068 -0.00182 -0.00122 1.58431 A6 1.57475 0.00046 -0.00133 0.00528 0.00398 1.57873 A7 1.55706 0.00017 -0.00078 0.00237 0.00155 1.55862 A8 1.56665 -0.00045 0.00139 -0.00541 -0.00401 1.56264 A9 1.44870 0.00329 -0.00160 0.03056 0.02896 1.47766 A10 1.69813 -0.00288 -0.00087 -0.02213 -0.02299 1.67514 A11 1.53160 0.00039 0.00263 -0.00207 0.00056 1.53216 A12 1.60475 -0.00080 -0.00016 -0.00637 -0.00653 1.59822 A13 2.08708 -0.00149 0.00253 -0.00938 -0.00685 2.08024 A14 2.08547 -0.00031 0.00020 -0.00071 -0.00052 2.08496 A15 2.11443 -0.00084 0.00084 -0.00369 -0.00285 2.11158 A16 1.69420 0.00115 -0.00125 0.00452 0.00328 1.69748 A17 1.69340 0.00141 -0.00217 0.00826 0.00609 1.69949 A18 1.69559 0.00090 -0.00126 0.00520 0.00395 1.69953 A19 2.11325 -0.00083 0.00128 -0.00376 -0.00248 2.11076 A20 2.08311 -0.00113 0.00131 -0.00674 -0.00544 2.07767 A21 2.09111 -0.00074 0.00093 -0.00339 -0.00246 2.08865 A22 1.69219 0.00116 -0.00116 0.00501 0.00385 1.69604 A23 1.69513 0.00127 -0.00222 0.00946 0.00724 1.70237 A24 1.69527 0.00110 -0.00123 0.00362 0.00238 1.69766 A25 3.03073 0.00221 -0.03017 0.06547 0.03530 3.06603 A26 3.00904 0.00786 -0.03058 0.08646 0.05588 3.06492 A27 2.99288 0.00497 -0.03034 0.07675 0.04642 3.03930 A28 2.97644 0.00970 -0.03283 0.09725 0.06442 3.04086 A29 3.15173 0.00100 -0.00160 0.00903 0.00744 3.15917 A30 3.30289 -0.00368 -0.00102 -0.02851 -0.02953 3.27336 A31 3.14683 0.00041 -0.00247 0.00844 0.00597 3.15280 D1 -0.93426 -0.00250 -0.00043 -0.01619 -0.01662 -0.95087 D2 1.14132 -0.00251 0.00034 -0.01910 -0.01876 1.12256 D3 -3.03721 -0.00229 -0.00055 -0.01553 -0.01608 -3.05329 D4 0.51436 0.00078 -0.00204 0.01435 0.01232 0.52668 D5 2.58994 0.00077 -0.00127 0.01144 0.01018 2.60012 D6 -1.58859 0.00099 -0.00216 0.01502 0.01285 -1.57573 D7 2.04604 0.00118 0.00059 0.01231 0.01291 2.05895 D8 -2.16157 0.00117 0.00136 0.00940 0.01077 -2.15080 D9 -0.05691 0.00139 0.00047 0.01298 0.01344 -0.04347 D10 -2.63247 0.00037 0.00043 0.00591 0.00635 -2.62612 D11 -0.55689 0.00036 0.00120 0.00300 0.00421 -0.55268 D12 1.54777 0.00058 0.00031 0.00658 0.00689 1.55465 D13 -1.03544 0.00005 -0.00051 0.00612 0.00562 -1.02982 D14 1.06560 0.00022 -0.00071 0.00736 0.00665 1.07225 D15 -3.13998 0.00018 0.00018 0.00265 0.00282 -3.13716 D16 1.04131 -0.00008 -0.00030 0.00356 0.00326 1.04457 D17 -3.14084 0.00009 -0.00050 0.00480 0.00429 -3.13655 D18 -1.06324 0.00006 0.00039 0.00008 0.00047 -1.06277 D19 3.14073 -0.00023 -0.00015 0.00295 0.00281 -3.13965 D20 -1.04141 -0.00006 -0.00035 0.00418 0.00384 -1.03758 D21 1.03619 -0.00009 0.00054 -0.00053 0.00001 1.03620 D22 -0.09882 0.00266 -0.00066 0.02400 0.02334 -0.07547 D23 1.99698 0.00246 0.00019 0.02105 0.02124 2.01823 D24 -2.20742 0.00230 0.00052 0.01669 0.01721 -2.19021 D25 -1.54756 -0.00064 0.00097 -0.00664 -0.00567 -1.55323 D26 0.54824 -0.00083 0.00182 -0.00959 -0.00777 0.54047 D27 2.62702 -0.00099 0.00215 -0.01395 -0.01180 2.61522 D28 -3.07911 -0.00103 -0.00168 -0.00451 -0.00618 -3.08529 D29 -0.98331 -0.00122 -0.00083 -0.00746 -0.00829 -0.99159 D30 1.09547 -0.00138 -0.00050 -0.01182 -0.01232 1.08316 D31 1.59927 -0.00023 -0.00150 0.00180 0.00030 1.59957 D32 -2.58812 -0.00043 -0.00065 -0.00115 -0.00180 -2.58992 D33 -0.50934 -0.00058 -0.00033 -0.00551 -0.00583 -0.51517 D34 1.57829 0.00050 -0.00052 0.00429 0.00379 1.58209 D35 -1.57344 -0.00051 0.00108 -0.00473 -0.00364 -1.57708 D36 -0.00047 0.00002 -0.00037 0.00125 0.00089 0.00043 D37 3.14125 0.00000 -0.00039 0.00127 0.00085 -3.14109 D38 0.00104 0.00003 -0.00014 0.00102 0.00086 0.00190 D39 -1.57007 0.00010 0.00117 -0.00285 -0.00170 -1.57177 D40 1.57377 -0.00015 0.00005 -0.00212 -0.00204 1.57173 D41 -0.01139 0.00003 -0.00080 0.00029 -0.00051 -0.01190 D42 3.13067 0.00000 -0.00068 0.00003 -0.00064 3.13003 D43 3.13888 0.00000 0.00017 -0.00093 -0.00077 3.13811 D44 -1.57456 -0.00049 0.00054 -0.00321 -0.00266 -1.57722 D45 1.57760 0.00047 -0.00124 0.00589 0.00466 1.58226 D46 0.00231 0.00002 0.00010 0.00067 0.00075 0.00305 D47 -3.13940 0.00003 0.00012 0.00064 0.00078 -3.13862 D48 -1.57309 -0.00011 -0.00127 0.00336 0.00211 -1.57098 D49 1.56631 0.00015 -0.00016 0.00277 0.00260 1.56891 D50 -3.13175 -0.00003 0.00070 0.00030 0.00101 -3.13074 D51 0.00940 0.00000 0.00057 0.00055 0.00112 0.01052 Item Value Threshold Converged? Maximum Force 0.051023 0.002500 NO RMS Force 0.007609 0.001667 NO Maximum Displacement 0.201343 0.010000 NO RMS Displacement 0.034135 0.006667 NO Predicted change in Energy=-3.139250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.348959 0.559077 -0.000026 2 15 0 -0.367687 0.546447 2.475467 3 15 0 -0.373707 0.562785 -2.475400 4 6 0 -0.354838 2.661666 0.031608 5 6 0 1.744276 0.760582 -0.003963 6 6 0 -0.067018 -1.523230 -0.031562 7 6 0 -2.449075 0.333135 0.003399 8 8 0 -3.614544 0.087273 0.004788 9 8 0 -0.268281 3.848898 0.049132 10 8 0 2.916798 0.965043 -0.005876 11 8 0 0.211653 -2.677541 -0.049076 12 17 0 1.342677 1.774675 3.677082 13 17 0 -2.282151 1.450365 3.658350 14 17 0 -0.188080 -1.531156 3.715233 15 17 0 -0.549104 2.638635 -3.717541 16 17 0 1.528665 -0.347151 -3.673151 17 17 0 -2.097639 -0.663734 -3.660477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.475596 0.000000 3 P 2.475500 4.950898 0.000000 4 C 2.102835 3.232145 3.269670 0.000000 5 C 2.102915 3.264018 3.260824 2.832254 0.000000 6 C 2.101544 3.264837 3.227671 4.195257 2.915020 7 C 2.112238 3.238641 3.241040 3.131881 4.215087 8 O 3.299495 4.105749 4.108585 4.153781 5.400960 9 O 3.291177 4.099166 4.145228 1.190512 3.686584 10 O 3.290899 4.137648 4.133737 3.685585 1.190217 11 O 3.285176 4.135584 4.090160 5.369781 3.764526 12 Cl 4.226160 2.424410 6.501360 4.117984 3.839239 13 Cl 4.232652 2.425170 6.484817 4.281944 5.486388 14 Cl 4.265923 2.426049 6.537812 5.583606 4.776869 15 Cl 4.264334 6.539382 2.425455 3.754249 4.751562 16 Cl 4.223573 6.496166 2.425204 5.130867 3.838815 17 Cl 4.236986 6.488997 2.425015 5.265655 5.491728 6 7 8 9 10 6 C 0.000000 7 C 3.020184 0.000000 8 O 3.896150 1.191120 0.000000 9 O 5.376502 4.137456 5.034805 0.000000 10 O 3.885270 5.402962 6.590071 4.297019 0.000000 11 O 1.187602 4.018258 4.720899 6.544798 4.537411 12 Cl 5.159211 5.472784 6.395866 4.478795 4.086263 13 Cl 5.231112 3.825537 4.120899 4.778607 6.378963 14 Cl 3.748759 4.729206 5.303524 6.510891 5.451416 15 Cl 5.580320 4.771857 5.455466 3.966286 5.346947 16 Cl 4.146148 5.459142 6.337868 5.889926 4.134933 17 Cl 4.246314 3.813299 4.037225 6.121405 6.415108 11 12 13 14 15 11 O 0.000000 12 Cl 5.914871 0.000000 13 Cl 6.083065 3.639354 0.000000 14 Cl 3.955251 3.643238 3.643876 0.000000 15 Cl 6.503700 7.681518 7.669369 8.530160 0.000000 16 Cl 4.505458 7.652624 8.456021 7.677063 3.637858 17 Cl 4.736081 8.462942 7.620282 7.668112 3.647856 16 17 16 Cl 0.000000 17 Cl 3.640120 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 -0.000078 -0.008085 -0.013436 2 15 0 -2.475529 -0.034833 -0.012169 3 15 0 2.475263 -0.018017 -0.039690 4 6 0 -0.038041 1.496617 -1.481886 5 6 0 0.004106 1.594327 1.348368 6 6 0 0.037838 -1.305973 1.638997 7 6 0 -0.003680 -1.632824 -1.363162 8 8 0 -0.004804 -2.620934 -2.028297 9 8 0 -0.059102 2.408845 -2.246554 10 8 0 0.005882 2.557641 2.047396 11 8 0 0.058940 -1.940218 2.642832 12 17 0 -3.680137 2.035468 0.362718 13 17 0 -3.661907 -0.721682 -2.012718 14 17 0 -3.708965 -1.402999 1.566588 15 17 0 3.711081 1.351828 -1.614210 16 17 0 3.676523 0.656120 1.956338 17 17 0 3.663323 -2.096572 -0.425465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2756441 0.1227163 0.1212273 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.6509007091 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5033. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.519626299 A.U. after 16 cycles Convg = 0.6583D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5033. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.006528614 0.000153872 0.000011914 2 15 -0.000451169 0.000057691 0.008205376 3 15 -0.000601590 0.000251371 -0.008241401 4 6 -0.005434641 -0.001305107 0.000241289 5 6 -0.003002277 0.001282816 0.000021598 6 6 -0.003172015 0.007544474 -0.000162586 7 6 0.001646087 -0.002169478 0.000012277 8 8 -0.002299016 0.002000415 0.000025910 9 8 0.000205155 0.003856917 -0.000055323 10 8 0.004702713 -0.001206592 -0.000024702 11 8 0.001384137 -0.010531211 -0.000047365 12 17 -0.002782363 -0.001907242 -0.002325454 13 17 0.003272821 -0.001619072 -0.002325458 14 17 -0.000367194 0.003654380 -0.002541147 15 17 0.000279759 -0.003574199 0.002458219 16 17 -0.003026409 0.001326498 0.002240065 17 17 0.003117389 0.002184469 0.002506790 ------------------------------------------------------------------- Cartesian Forces: Max 0.010531211 RMS 0.003333119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010561566 RMS 0.002025760 Search for a local minimum. Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Trust test= 1.27D+00 RLast= 1.44D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00498 0.02923 0.02975 0.03041 Eigenvalues --- 0.03156 0.05233 0.10125 0.10163 0.10835 Eigenvalues --- 0.11050 0.11054 0.14148 0.14196 0.14718 Eigenvalues --- 0.15431 0.15473 0.15485 0.16237 0.16384 Eigenvalues --- 0.17093 0.17707 0.24803 0.24993 0.24998 Eigenvalues --- 0.24998 0.24999 0.25000 0.25002 0.25006 Eigenvalues --- 0.25999 0.30383 0.30384 0.30384 0.30384 Eigenvalues --- 0.30385 0.41000 0.92744 1.02899 1.31423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53061186D-03. Quartic linear search produced a step of 0.44671. Iteration 1 RMS(Cart)= 0.00552346 RMS(Int)= 0.02059481 Iteration 2 RMS(Cart)= 0.00008424 RMS(Int)= 0.02055992 Iteration 3 RMS(Cart)= 0.00008387 RMS(Int)= 0.02052518 Iteration 4 RMS(Cart)= 0.00008349 RMS(Int)= 0.02049060 Iteration 5 RMS(Cart)= 0.00008312 RMS(Int)= 0.02045617 Iteration 6 RMS(Cart)= 0.00008276 RMS(Int)= 0.02042189 Iteration 7 RMS(Cart)= 0.00008239 RMS(Int)= 0.02038776 Iteration 8 RMS(Cart)= 0.00008203 RMS(Int)= 0.02035378 Iteration 9 RMS(Cart)= 0.00008167 RMS(Int)= 0.02031995 Iteration 10 RMS(Cart)= 0.00008132 RMS(Int)= 0.02028627 Iteration 11 RMS(Cart)= 0.00008096 RMS(Int)= 0.02025274 Iteration 12 RMS(Cart)= 0.00008061 RMS(Int)= 0.02021935 Iteration 13 RMS(Cart)= 0.00008026 RMS(Int)= 0.02018610 Iteration 14 RMS(Cart)= 0.00007992 RMS(Int)= 0.02015300 Iteration 15 RMS(Cart)= 0.00007958 RMS(Int)= 0.02012004 Iteration 16 RMS(Cart)= 0.00007923 RMS(Int)= 0.02008722 Iteration 17 RMS(Cart)= 0.00007890 RMS(Int)= 0.02005454 Iteration 18 RMS(Cart)= 0.00007856 RMS(Int)= 0.02002200 Iteration 19 RMS(Cart)= 0.00007823 RMS(Int)= 0.01998960 Iteration 20 RMS(Cart)= 0.00007790 RMS(Int)= 0.01995734 Iteration 21 RMS(Cart)= 0.00007757 RMS(Int)= 0.01992521 Iteration 22 RMS(Cart)= 0.00007724 RMS(Int)= 0.01989322 Iteration 23 RMS(Cart)= 0.00007692 RMS(Int)= 0.01986136 Iteration 24 RMS(Cart)= 0.00007660 RMS(Int)= 0.01982963 Iteration 25 RMS(Cart)= 0.00007628 RMS(Int)= 0.01979804 Iteration 26 RMS(Cart)= 0.00007596 RMS(Int)= 0.01976658 Iteration 27 RMS(Cart)= 0.00007564 RMS(Int)= 0.01973525 Iteration 28 RMS(Cart)= 0.00007533 RMS(Int)= 0.01970405 Iteration 29 RMS(Cart)= 0.00007502 RMS(Int)= 0.01967297 Iteration 30 RMS(Cart)= 0.00007471 RMS(Int)= 0.01964203 Iteration 31 RMS(Cart)= 0.00007441 RMS(Int)= 0.01961121 Iteration 32 RMS(Cart)= 0.00007410 RMS(Int)= 0.01958052 Iteration 33 RMS(Cart)= 0.00007380 RMS(Int)= 0.01954995 Iteration 34 RMS(Cart)= 0.00007350 RMS(Int)= 0.01951951 Iteration 35 RMS(Cart)= 0.00007320 RMS(Int)= 0.01948919 Iteration 36 RMS(Cart)= 0.00007291 RMS(Int)= 0.01945899 Iteration 37 RMS(Cart)= 0.00007261 RMS(Int)= 0.01942891 Iteration 38 RMS(Cart)= 0.00007232 RMS(Int)= 0.01939896 Iteration 39 RMS(Cart)= 0.00007203 RMS(Int)= 0.01936913 Iteration 40 RMS(Cart)= 0.00007175 RMS(Int)= 0.01933941 Iteration 41 RMS(Cart)= 0.00007146 RMS(Int)= 0.01930981 Iteration 42 RMS(Cart)= 0.00007118 RMS(Int)= 0.01928033 Iteration 43 RMS(Cart)= 0.00007089 RMS(Int)= 0.01925097 Iteration 44 RMS(Cart)= 0.00007061 RMS(Int)= 0.01922173 Iteration 45 RMS(Cart)= 0.00007034 RMS(Int)= 0.01919259 Iteration 46 RMS(Cart)= 0.00007006 RMS(Int)= 0.01916358 Iteration 47 RMS(Cart)= 0.00006978 RMS(Int)= 0.01913467 Iteration 48 RMS(Cart)= 0.00006951 RMS(Int)= 0.01910588 Iteration 49 RMS(Cart)= 0.00006924 RMS(Int)= 0.01907721 Iteration 50 RMS(Cart)= 0.00006897 RMS(Int)= 0.01904864 Iteration 51 RMS(Cart)= 0.00006870 RMS(Int)= 0.01902019 Iteration 52 RMS(Cart)= 0.00006844 RMS(Int)= 0.01899184 Iteration 53 RMS(Cart)= 0.00006818 RMS(Int)= 0.01896360 Iteration 54 RMS(Cart)= 0.00006791 RMS(Int)= 0.01893548 Iteration 55 RMS(Cart)= 0.00006765 RMS(Int)= 0.01890746 Iteration 56 RMS(Cart)= 0.00006739 RMS(Int)= 0.01887955 Iteration 57 RMS(Cart)= 0.00006714 RMS(Int)= 0.01885174 Iteration 58 RMS(Cart)= 0.00006688 RMS(Int)= 0.01882404 Iteration 59 RMS(Cart)= 0.00006663 RMS(Int)= 0.01879645 Iteration 60 RMS(Cart)= 0.00006638 RMS(Int)= 0.01876896 Iteration 61 RMS(Cart)= 0.00006612 RMS(Int)= 0.01874157 Iteration 62 RMS(Cart)= 0.00006588 RMS(Int)= 0.01871429 Iteration 63 RMS(Cart)= 0.00006563 RMS(Int)= 0.01868711 Iteration 64 RMS(Cart)= 0.00006538 RMS(Int)= 0.01866003 Iteration 65 RMS(Cart)= 0.00006514 RMS(Int)= 0.01863305 Iteration 66 RMS(Cart)= 0.00006490 RMS(Int)= 0.01860617 Iteration 67 RMS(Cart)= 0.00006465 RMS(Int)= 0.01857940 Iteration 68 RMS(Cart)= 0.00006441 RMS(Int)= 0.01855272 Iteration 69 RMS(Cart)= 0.00006418 RMS(Int)= 0.01852614 Iteration 70 RMS(Cart)= 0.00006394 RMS(Int)= 0.01849966 Iteration 71 RMS(Cart)= 0.00006370 RMS(Int)= 0.01847328 Iteration 72 RMS(Cart)= 0.00006347 RMS(Int)= 0.01844699 Iteration 73 RMS(Cart)= 0.00006324 RMS(Int)= 0.01842080 Iteration 74 RMS(Cart)= 0.00006301 RMS(Int)= 0.01839471 Iteration 75 RMS(Cart)= 0.00006278 RMS(Int)= 0.01836871 Iteration 76 RMS(Cart)= 0.00006255 RMS(Int)= 0.01834280 Iteration 77 RMS(Cart)= 0.00006232 RMS(Int)= 0.01831699 Iteration 78 RMS(Cart)= 0.00006210 RMS(Int)= 0.01829127 Iteration 79 RMS(Cart)= 0.00006187 RMS(Int)= 0.01826565 Iteration 80 RMS(Cart)= 0.00006165 RMS(Int)= 0.01824012 Iteration 81 RMS(Cart)= 0.00006143 RMS(Int)= 0.01821468 Iteration 82 RMS(Cart)= 0.00006121 RMS(Int)= 0.01818933 Iteration 83 RMS(Cart)= 0.00006099 RMS(Int)= 0.01816407 Iteration 84 RMS(Cart)= 0.00006077 RMS(Int)= 0.01813890 Iteration 85 RMS(Cart)= 0.00006056 RMS(Int)= 0.01811382 Iteration 86 RMS(Cart)= 0.00006034 RMS(Int)= 0.01808883 Iteration 87 RMS(Cart)= 0.00006013 RMS(Int)= 0.01806393 Iteration 88 RMS(Cart)= 0.00005992 RMS(Int)= 0.01803911 Iteration 89 RMS(Cart)= 0.00005971 RMS(Int)= 0.01801439 Iteration 90 RMS(Cart)= 0.00005950 RMS(Int)= 0.01798975 Iteration 91 RMS(Cart)= 0.00005929 RMS(Int)= 0.01796519 Iteration 92 RMS(Cart)= 0.00005908 RMS(Int)= 0.01794072 Iteration 93 RMS(Cart)= 0.00005888 RMS(Int)= 0.01791634 Iteration 94 RMS(Cart)= 0.00005867 RMS(Int)= 0.01789205 Iteration 95 RMS(Cart)= 0.00005847 RMS(Int)= 0.01786783 Iteration 96 RMS(Cart)= 0.00005826 RMS(Int)= 0.01784370 Iteration 97 RMS(Cart)= 0.00005806 RMS(Int)= 0.01781966 Iteration 98 RMS(Cart)= 0.00005786 RMS(Int)= 0.01779569 Iteration 99 RMS(Cart)= 0.00005766 RMS(Int)= 0.01777181 Iteration100 RMS(Cart)= 0.00005747 RMS(Int)= 0.01774801 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00512131 RMS(Int)= 0.01906891 Iteration 2 RMS(Cart)= 0.00017426 RMS(Int)= 0.01899682 Iteration 3 RMS(Cart)= 0.00017224 RMS(Int)= 0.01892558 Iteration 4 RMS(Cart)= 0.00017026 RMS(Int)= 0.01885515 Iteration 5 RMS(Cart)= 0.00016832 RMS(Int)= 0.01878553 Iteration 6 RMS(Cart)= 0.00016642 RMS(Int)= 0.01871670 Iteration 7 RMS(Cart)= 0.00016455 RMS(Int)= 0.01864864 Iteration 8 RMS(Cart)= 0.00016271 RMS(Int)= 0.01858134 Iteration 9 RMS(Cart)= 0.00016091 RMS(Int)= 0.01851478 Iteration 10 RMS(Cart)= 0.00015915 RMS(Int)= 0.01844895 Iteration 11 RMS(Cart)= 0.00015742 RMS(Int)= 0.01838384 Iteration 12 RMS(Cart)= 0.00015571 RMS(Int)= 0.01831944 Iteration 13 RMS(Cart)= 0.00015404 RMS(Int)= 0.01825572 Iteration 14 RMS(Cart)= 0.00015240 RMS(Int)= 0.01819269 Iteration 15 RMS(Cart)= 0.00015079 RMS(Int)= 0.01813032 Iteration 16 RMS(Cart)= 0.00014921 RMS(Int)= 0.01806860 Iteration 17 RMS(Cart)= 0.00014766 RMS(Int)= 0.01800753 Iteration 18 RMS(Cart)= 0.00014613 RMS(Int)= 0.01794709 Iteration 19 RMS(Cart)= 0.00014463 RMS(Int)= 0.01788727 Iteration 20 RMS(Cart)= 0.00014315 RMS(Int)= 0.01782807 Iteration 21 RMS(Cart)= 0.00014170 RMS(Int)= 0.01776946 Iteration 22 RMS(Cart)= 0.00014028 RMS(Int)= 0.01771144 Iteration 23 RMS(Cart)= 0.00013888 RMS(Int)= 0.01765400 Iteration 24 RMS(Cart)= 0.00013750 RMS(Int)= 0.01759714 Iteration 25 RMS(Cart)= 0.00013614 RMS(Int)= 0.01754083 Iteration 26 RMS(Cart)= 0.00013481 RMS(Int)= 0.01748507 Iteration 27 RMS(Cart)= 0.00013350 RMS(Int)= 0.01742986 Iteration 28 RMS(Cart)= 0.00013221 RMS(Int)= 0.01737518 Iteration 29 RMS(Cart)= 0.00013094 RMS(Int)= 0.01732102 Iteration 30 RMS(Cart)= 0.00012970 RMS(Int)= 0.01726738 Iteration 31 RMS(Cart)= 0.00012847 RMS(Int)= 0.01721425 Iteration 32 RMS(Cart)= 0.00012726 RMS(Int)= 0.01716162 Iteration 33 RMS(Cart)= 0.00012607 RMS(Int)= 0.01710948 Iteration 34 RMS(Cart)= 0.00012490 RMS(Int)= 0.01705783 Iteration 35 RMS(Cart)= 0.00012375 RMS(Int)= 0.01700665 Iteration 36 RMS(Cart)= 0.00012261 RMS(Int)= 0.01695594 Iteration 37 RMS(Cart)= 0.00012150 RMS(Int)= 0.01690569 Iteration 38 RMS(Cart)= 0.00012040 RMS(Int)= 0.01685590 Iteration 39 RMS(Cart)= 0.00011931 RMS(Int)= 0.01680656 Iteration 40 RMS(Cart)= 0.00011825 RMS(Int)= 0.01675766 Iteration 41 RMS(Cart)= 0.00011719 RMS(Int)= 0.01670919 Iteration 42 RMS(Cart)= 0.00011616 RMS(Int)= 0.01666115 Iteration 43 RMS(Cart)= 0.00011514 RMS(Int)= 0.01661353 Iteration 44 RMS(Cart)= 0.00011413 RMS(Int)= 0.01656633 Iteration 45 RMS(Cart)= 0.00011314 RMS(Int)= 0.01651954 Iteration 46 RMS(Cart)= 0.00011217 RMS(Int)= 0.01647315 Iteration 47 RMS(Cart)= 0.00011121 RMS(Int)= 0.01642717 Iteration 48 RMS(Cart)= 0.00011026 RMS(Int)= 0.01638157 Iteration 49 RMS(Cart)= 0.00010932 RMS(Int)= 0.01633636 Iteration 50 RMS(Cart)= 0.00010840 RMS(Int)= 0.01629153 Iteration 51 RMS(Cart)= 0.00010749 RMS(Int)= 0.01624707 Iteration 52 RMS(Cart)= 0.00010660 RMS(Int)= 0.01620299 Iteration 53 RMS(Cart)= 0.00010572 RMS(Int)= 0.01615927 Iteration 54 RMS(Cart)= 0.00010485 RMS(Int)= 0.01611592 Iteration 55 RMS(Cart)= 0.00010399 RMS(Int)= 0.01607291 Iteration 56 RMS(Cart)= 0.00010314 RMS(Int)= 0.01603026 Iteration 57 RMS(Cart)= 0.00010231 RMS(Int)= 0.01598795 Iteration 58 RMS(Cart)= 0.00010148 RMS(Int)= 0.01594599 Iteration 59 RMS(Cart)= 0.00010067 RMS(Int)= 0.01590436 Iteration 60 RMS(Cart)= 0.00009987 RMS(Int)= 0.01586306 Iteration 61 RMS(Cart)= 0.00009908 RMS(Int)= 0.01582209 Iteration 62 RMS(Cart)= 0.00009829 RMS(Int)= 0.01578144 Iteration 63 RMS(Cart)= 0.00009752 RMS(Int)= 0.01574111 Iteration 64 RMS(Cart)= 0.00009676 RMS(Int)= 0.01570110 Iteration 65 RMS(Cart)= 0.00009601 RMS(Int)= 0.01566140 Iteration 66 RMS(Cart)= 0.00009527 RMS(Int)= 0.01562200 Iteration 67 RMS(Cart)= 0.00009454 RMS(Int)= 0.01558290 Iteration 68 RMS(Cart)= 0.00009382 RMS(Int)= 0.01554411 Iteration 69 RMS(Cart)= 0.00009311 RMS(Int)= 0.01550560 Iteration 70 RMS(Cart)= 0.00009241 RMS(Int)= 0.01546739 Iteration 71 RMS(Cart)= 0.00009171 RMS(Int)= 0.01542947 Iteration 72 RMS(Cart)= 0.00009102 RMS(Int)= 0.01539183 Iteration 73 RMS(Cart)= 0.00009035 RMS(Int)= 0.01535447 Iteration 74 RMS(Cart)= 0.00008968 RMS(Int)= 0.01531739 Iteration 75 RMS(Cart)= 0.00008902 RMS(Int)= 0.01528058 Iteration 76 RMS(Cart)= 0.00008837 RMS(Int)= 0.01524404 Iteration 77 RMS(Cart)= 0.00008772 RMS(Int)= 0.01520776 Iteration 78 RMS(Cart)= 0.00008709 RMS(Int)= 0.01517175 Iteration 79 RMS(Cart)= 0.00008646 RMS(Int)= 0.01513600 Iteration 80 RMS(Cart)= 0.00008584 RMS(Int)= 0.01510051 Iteration 81 RMS(Cart)= 0.00008522 RMS(Int)= 0.01506527 Iteration 82 RMS(Cart)= 0.00008462 RMS(Int)= 0.01503028 Iteration 83 RMS(Cart)= 0.00008402 RMS(Int)= 0.01499554 Iteration 84 RMS(Cart)= 0.00008343 RMS(Int)= 0.01496104 Iteration 85 RMS(Cart)= 0.00008284 RMS(Int)= 0.01492679 Iteration 86 RMS(Cart)= 0.00008226 RMS(Int)= 0.01489277 Iteration 87 RMS(Cart)= 0.00008169 RMS(Int)= 0.01485899 Iteration 88 RMS(Cart)= 0.00008113 RMS(Int)= 0.01482544 Iteration 89 RMS(Cart)= 0.00008057 RMS(Int)= 0.01479213 Iteration 90 RMS(Cart)= 0.00008002 RMS(Int)= 0.01475904 Iteration 91 RMS(Cart)= 0.00007947 RMS(Int)= 0.01472618 Iteration 92 RMS(Cart)= 0.00007893 RMS(Int)= 0.01469354 Iteration 93 RMS(Cart)= 0.00007840 RMS(Int)= 0.01466113 Iteration 94 RMS(Cart)= 0.00007787 RMS(Int)= 0.01462893 Iteration 95 RMS(Cart)= 0.00007735 RMS(Int)= 0.01459694 Iteration 96 RMS(Cart)= 0.00007684 RMS(Int)= 0.01456517 Iteration 97 RMS(Cart)= 0.00007633 RMS(Int)= 0.01453361 Iteration 98 RMS(Cart)= 0.00007582 RMS(Int)= 0.01450226 Iteration 99 RMS(Cart)= 0.00007533 RMS(Int)= 0.01447111 Iteration100 RMS(Cart)= 0.00007483 RMS(Int)= 0.01444017 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.02754031 RMS(Int)= 0.00811190 Iteration 2 RMS(Cart)= 0.01806295 RMS(Int)= 0.00091134 Iteration 3 RMS(Cart)= 0.00054960 RMS(Int)= 0.00058252 Iteration 4 RMS(Cart)= 0.00052485 RMS(Int)= 0.00028545 Iteration 5 RMS(Cart)= 0.00046770 RMS(Int)= 0.00008399 Iteration 6 RMS(Cart)= 0.00012591 RMS(Int)= 0.00004723 Iteration 7 RMS(Cart)= 0.00000897 RMS(Int)= 0.00004687 Iteration 8 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67820 0.00101 0.00320 0.00364 0.00611 4.68431 R2 4.67802 0.00104 0.00337 0.00400 0.00656 4.68458 R3 3.97378 0.00257 0.00029 0.00796 0.00666 3.98044 R4 3.97393 0.00170 0.00252 0.00626 0.00753 3.98146 R5 3.97134 0.00272 -0.00092 0.00916 0.00641 3.97775 R6 3.99155 0.00067 -0.00326 -0.00323 -0.00584 3.98571 R7 4.58147 -0.00408 -0.00393 -0.02153 -0.02115 4.56032 R8 4.58291 -0.00432 -0.00404 -0.02293 -0.02238 4.56053 R9 4.58457 -0.00446 -0.00433 -0.02350 -0.02313 4.56144 R10 4.58345 -0.00434 -0.00413 -0.02295 -0.02249 4.56096 R11 4.58297 -0.00398 -0.00378 -0.02109 -0.02065 4.56232 R12 4.58261 -0.00454 -0.00443 -0.02400 -0.02363 4.55899 R13 2.24974 0.00386 0.01674 -0.01067 0.00821 2.25795 R14 2.24919 0.00443 0.01627 -0.00800 0.00987 2.25906 R15 2.24424 0.01056 -0.00305 0.01143 0.00610 2.25034 R16 2.25089 0.00184 -0.00277 0.00445 0.00079 2.25168 A1 1.56083 -0.00028 0.00057 -0.00114 -0.00044 1.56039 A2 1.58069 0.00018 0.00150 0.00206 0.00312 1.58381 A3 1.58176 0.00028 -0.00042 0.00122 0.00054 1.58230 A4 1.56111 -0.00020 -0.00149 -0.00226 -0.00337 1.55774 A5 1.58431 -0.00006 -0.00055 -0.00201 -0.00238 1.58193 A6 1.57873 0.00013 0.00178 0.00300 0.00427 1.58301 A7 1.55862 0.00004 0.00069 0.00177 0.00198 1.56060 A8 1.56264 -0.00012 -0.00179 -0.00277 -0.00400 1.55864 A9 1.47766 0.00258 0.01294 0.04039 0.04525 1.52291 A10 1.67514 -0.00260 -0.01027 -0.03836 -0.04097 1.63417 A11 1.53216 0.00063 0.00025 0.00676 0.00566 1.53782 A12 1.59822 -0.00061 -0.00292 -0.00879 -0.00994 1.58828 A13 2.08024 -0.00067 -0.00306 -0.00724 -0.00886 2.07138 A14 2.08496 -0.00033 -0.00023 -0.00397 -0.00342 2.08153 A15 2.11158 -0.00053 -0.00127 -0.00513 -0.00539 2.10620 A16 1.69748 0.00068 0.00146 0.00621 0.00642 1.70390 A17 1.69949 0.00076 0.00272 0.00954 0.01035 1.70984 A18 1.69953 0.00056 0.00176 0.00556 0.00621 1.70574 A19 2.11076 -0.00036 -0.00111 -0.00372 -0.00409 2.10667 A20 2.07767 -0.00059 -0.00243 -0.00586 -0.00715 2.07052 A21 2.08865 -0.00061 -0.00110 -0.00690 -0.00664 2.08200 A22 1.69604 0.00066 0.00172 0.00844 0.00847 1.70451 A23 1.70237 0.00071 0.00323 0.00822 0.00981 1.71218 A24 1.69766 0.00067 0.00106 0.00477 0.00484 1.70250 A25 3.06603 0.00017 0.01577 0.02683 0.03723 3.10326 A26 3.06492 0.00449 0.02496 0.05396 0.06813 3.13305 A27 3.03930 0.00252 0.02073 0.04132 0.05379 3.09308 A28 3.04086 0.00547 0.02878 0.06210 0.07846 3.11932 A29 3.15917 0.00036 0.00332 0.00545 0.00764 3.16681 A30 3.27336 -0.00321 -0.01319 -0.04715 -0.05091 3.22245 A31 3.15280 -0.00002 0.00267 0.00203 0.00429 3.15709 D1 -0.95087 -0.00211 -0.00742 -0.02221 -0.02519 -0.97606 D2 1.12256 -0.00205 -0.00838 -0.02361 -0.02726 1.09530 D3 -3.05329 -0.00207 -0.00718 -0.02432 -0.02666 -3.07994 D4 0.52668 0.00046 0.00550 0.01814 0.02002 0.54670 D5 2.60012 0.00052 0.00455 0.01675 0.01796 2.61807 D6 -1.57573 0.00051 0.00574 0.01603 0.01856 -1.55717 D7 2.05895 0.00110 0.00577 0.02494 0.02572 2.08467 D8 -2.15080 0.00115 0.00481 0.02355 0.02365 -2.12715 D9 -0.04347 0.00114 0.00601 0.02283 0.02426 -0.01921 D10 -2.62612 0.00049 0.00284 0.01612 0.01574 -2.61038 D11 -0.55268 0.00054 0.00188 0.01472 0.01367 -0.53902 D12 1.55465 0.00053 0.00308 0.01401 0.01427 1.56893 D13 -1.02982 0.00003 0.00251 0.01015 0.01063 -1.01919 D14 1.07225 0.00014 0.00297 0.01491 0.01489 1.08713 D15 -3.13716 0.00015 0.00126 0.01133 0.01030 -3.12686 D16 1.04457 -0.00008 0.00146 0.00719 0.00721 1.05178 D17 -3.13655 0.00004 0.00192 0.01195 0.01147 -3.12508 D18 -1.06277 0.00005 0.00021 0.00837 0.00688 -1.05589 D19 -3.13965 -0.00014 0.00125 0.00507 0.00534 -3.13431 D20 -1.03758 -0.00003 0.00171 0.00983 0.00959 -1.02798 D21 1.03620 -0.00002 0.00001 0.00625 0.00501 1.04121 D22 -0.07547 0.00211 0.01043 0.03242 0.03635 -0.03912 D23 2.01823 0.00217 0.00949 0.03571 0.03805 2.05627 D24 -2.19021 0.00203 0.00769 0.03068 0.03224 -2.15797 D25 -1.55323 -0.00047 -0.00253 -0.00800 -0.00893 -1.56216 D26 0.54047 -0.00041 -0.00347 -0.00471 -0.00724 0.53323 D27 2.61522 -0.00055 -0.00527 -0.00974 -0.01304 2.60217 D28 -3.08529 -0.00109 -0.00276 -0.01474 -0.01456 -3.09985 D29 -0.99159 -0.00103 -0.00370 -0.01145 -0.01287 -1.00446 D30 1.08316 -0.00118 -0.00550 -0.01648 -0.01867 1.06448 D31 1.59957 -0.00049 0.00013 -0.00597 -0.00465 1.59492 D32 -2.58992 -0.00043 -0.00080 -0.00268 -0.00295 -2.59287 D33 -0.51517 -0.00058 -0.00261 -0.00771 -0.00876 -0.52393 D34 1.58209 0.00018 0.00169 0.00403 0.00496 1.58704 D35 -1.57708 -0.00017 -0.00163 -0.00142 -0.00269 -1.57977 D36 0.00043 0.00000 0.00040 0.00230 0.00229 0.00272 D37 -3.14109 -0.00001 0.00038 0.00207 0.00200 -3.13909 D38 0.00190 0.00003 0.00039 0.00268 0.00226 0.00417 D39 -1.57177 0.00022 -0.00076 -0.00168 -0.00215 -1.57392 D40 1.57173 -0.00010 -0.00091 -0.00461 -0.00454 1.56719 D41 -0.01190 -0.00005 -0.00023 -0.00258 -0.00226 -0.01416 D42 3.13003 -0.00007 -0.00029 -0.00289 -0.00264 3.12738 D43 3.13811 0.00000 -0.00034 0.00044 0.00001 3.13813 D44 -1.57722 -0.00017 -0.00119 0.00014 -0.00107 -1.57829 D45 1.58226 0.00014 0.00208 0.00507 0.00623 1.58850 D46 0.00305 0.00001 0.00033 0.00222 0.00209 0.00515 D47 -3.13862 0.00003 0.00035 0.00246 0.00239 -3.13623 D48 -1.57098 -0.00022 0.00094 0.00172 0.00234 -1.56864 D49 1.56891 0.00010 0.00116 0.00474 0.00492 1.57383 D50 -3.13074 0.00005 0.00045 0.00269 0.00257 -3.12818 D51 0.01052 0.00006 0.00050 0.00297 0.00292 0.01344 Item Value Threshold Converged? Maximum Force 0.010562 0.002500 NO RMS Force 0.002026 0.001667 NO Maximum Displacement 0.285603 0.010000 NO RMS Displacement 0.047229 0.006667 NO Predicted change in Energy=-1.495220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.322141 0.559860 -0.000022 2 15 0 -0.350168 0.547407 2.478619 3 15 0 -0.356487 0.567801 -2.478746 4 6 0 -0.413424 2.664006 0.031435 5 6 0 1.775987 0.751877 -0.002754 6 6 0 -0.061359 -1.528615 -0.031789 7 6 0 -2.419278 0.335124 0.002675 8 8 0 -3.600911 0.181801 0.004155 9 8 0 -0.419415 3.858715 0.049050 10 8 0 2.965479 0.870998 -0.004296 11 8 0 0.143298 -2.701592 -0.049488 12 17 0 1.337331 1.802362 3.662282 13 17 0 -2.275085 1.423555 3.641030 14 17 0 -0.146754 -1.523391 3.702096 15 17 0 -0.544831 2.639874 -3.701975 16 17 0 1.542729 -0.334749 -3.664959 17 17 0 -2.071984 -0.669263 -3.639328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.478831 0.000000 3 P 2.478974 4.957411 0.000000 4 C 2.106360 3.236155 3.270829 0.000000 5 C 2.106899 3.274073 3.272898 2.907047 0.000000 6 C 2.104934 3.270386 3.235686 4.207852 2.928708 7 C 2.109146 3.233664 3.235228 3.073755 4.215919 8 O 3.300496 4.101703 4.103667 4.040069 5.407039 9 O 3.300654 4.107599 4.150160 1.194855 3.804592 10 O 3.302314 4.154888 4.153347 3.825329 1.195443 11 O 3.294867 4.146182 4.103658 5.395009 3.820250 12 Cl 4.208341 2.413218 6.488866 4.121968 3.837764 13 Cl 4.221045 2.413326 6.470316 4.246608 5.489946 14 Cl 4.251632 2.413810 6.528390 5.574868 4.753914 15 Cl 4.252117 6.528097 2.413555 3.735800 4.757622 16 Cl 4.208305 6.488821 2.414274 5.146105 3.827128 17 Cl 4.221047 6.471029 2.412511 5.228384 5.481897 6 7 8 9 10 6 C 0.000000 7 C 3.005744 0.000000 8 O 3.931316 1.191539 0.000000 9 O 5.399822 4.051827 4.862471 0.000000 10 O 3.862726 5.411361 6.602465 4.515176 0.000000 11 O 1.190828 3.973809 4.726091 6.585134 4.553037 12 Cl 5.167001 5.445881 6.355654 4.513335 4.118507 13 Cl 5.206293 3.800408 4.065295 4.719729 6.407592 14 Cl 3.734865 4.722727 5.339817 6.510465 5.399670 15 Cl 5.574972 4.748669 5.396030 3.946072 5.396669 16 Cl 4.147088 5.440383 6.339263 5.935404 4.108346 17 Cl 4.218464 3.793889 4.041893 6.069407 6.400149 11 12 13 14 15 11 O 0.000000 12 Cl 5.957227 0.000000 13 Cl 6.040309 3.632285 0.000000 14 Cl 3.942927 3.642077 3.635658 0.000000 15 Cl 6.507337 7.646976 7.641527 8.503617 0.000000 16 Cl 4.542244 7.635306 8.428809 7.651191 3.634235 17 Cl 4.682391 8.428871 7.577912 7.637575 3.645066 16 17 16 Cl 0.000000 17 Cl 3.630249 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 -0.000092 0.004588 0.000192 2 15 0 -2.478706 -0.027514 -0.006448 3 15 0 2.478574 -0.008124 -0.036782 4 6 0 -0.037662 1.516397 -1.466017 5 6 0 0.003556 1.542173 1.440624 6 6 0 0.037861 -1.382888 1.582664 7 6 0 -0.003610 -1.556791 -1.417758 8 8 0 -0.005476 -2.456499 -2.198965 9 8 0 -0.058716 2.405242 -2.264259 10 8 0 0.005587 2.421544 2.250430 11 8 0 0.059076 -2.123489 2.514936 12 17 0 -3.664792 2.029611 0.423736 13 17 0 -3.644978 -0.653680 -2.024335 14 17 0 -3.696082 -1.442011 1.524458 15 17 0 3.695708 1.417337 -1.557273 16 17 0 3.668705 0.581273 1.979381 17 17 0 3.641508 -2.070521 -0.499722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2754614 0.1228888 0.1223230 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.6834874877 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5037. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521407420 A.U. after 16 cycles Convg = 0.7765D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5037. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.004368562 -0.000673941 -0.000032188 2 15 0.000293570 0.000198890 0.003202228 3 15 0.000521102 0.000103847 -0.003200752 4 6 -0.003840728 0.006492790 0.000459408 5 6 0.007410747 0.001078942 -0.000002811 6 6 -0.001919864 0.001722221 -0.000324657 7 6 0.000597772 0.000953723 0.000028414 8 8 -0.001233033 0.000058719 0.000004269 9 8 0.000362858 -0.005723517 -0.000194107 10 8 -0.007062048 -0.001045683 0.000009910 11 8 0.000328048 -0.003178092 0.000050992 12 17 -0.001324738 -0.000924605 -0.000706540 13 17 0.001717207 -0.000839187 -0.001024650 14 17 -0.000232724 0.001861891 -0.000974710 15 17 -0.000011285 -0.001894282 0.000949881 16 17 -0.001474188 0.000583951 0.000744595 17 17 0.001498741 0.001224333 0.001010718 ------------------------------------------------------------------- Cartesian Forces: Max 0.007410747 RMS 0.002351099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007131100 RMS 0.001244033 Search for a local minimum. Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 1.19D+00 RLast= 1.93D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00232 0.02952 0.03014 0.03098 Eigenvalues --- 0.03204 0.04089 0.10097 0.10126 0.10258 Eigenvalues --- 0.10602 0.10903 0.14148 0.14190 0.14854 Eigenvalues --- 0.15436 0.15474 0.15486 0.16228 0.16571 Eigenvalues --- 0.16912 0.17451 0.24714 0.24984 0.24995 Eigenvalues --- 0.24996 0.24998 0.25000 0.25002 0.25023 Eigenvalues --- 0.25852 0.30382 0.30384 0.30384 0.30384 Eigenvalues --- 0.30386 0.41106 0.92779 1.03489 1.48740 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.88280240D-04. Quartic linear search produced a step of 0.47004. Iteration 1 RMS(Cart)= 0.00286776 RMS(Int)= 0.31744963 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.31744963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68431 0.00049 0.00287 0.00134 0.00042 4.68473 R2 4.68458 0.00049 0.00309 0.00126 0.00043 4.68502 R3 3.98044 0.00092 0.00313 0.00241 0.00057 3.98101 R4 3.98146 0.00035 0.00354 0.00025 0.00038 3.98184 R5 3.97775 0.00125 0.00301 0.00352 0.00066 3.97840 R6 3.98571 0.00052 -0.00275 0.00210 -0.00006 3.98564 R7 4.56032 -0.00175 -0.00994 -0.00610 -0.00160 4.55872 R8 4.56053 -0.00217 -0.01052 -0.00757 -0.00181 4.55872 R9 4.56144 -0.00211 -0.01087 -0.00720 -0.00181 4.55963 R10 4.56096 -0.00211 -0.01057 -0.00731 -0.00179 4.55917 R11 4.56232 -0.00174 -0.00971 -0.00616 -0.00159 4.56073 R12 4.55899 -0.00218 -0.01111 -0.00739 -0.00185 4.55714 R13 2.25795 -0.00573 0.00386 -0.00294 0.00011 2.25806 R14 2.25906 -0.00713 0.00464 -0.00861 -0.00039 2.25867 R15 2.25034 0.00319 0.00287 -0.00025 0.00027 2.25061 R16 2.25168 0.00122 0.00037 0.00030 0.00008 2.25176 A1 1.56039 -0.00039 -0.00021 -0.00256 -0.00028 1.56011 A2 1.58381 -0.00024 0.00147 -0.00227 -0.00008 1.58373 A3 1.58230 0.00034 0.00025 0.00207 0.00023 1.58254 A4 1.55774 0.00024 -0.00158 0.00234 0.00007 1.55781 A5 1.58193 0.00014 -0.00112 0.00082 -0.00004 1.58189 A6 1.58301 -0.00026 0.00201 -0.00227 -0.00002 1.58298 A7 1.56060 -0.00017 0.00093 -0.00109 -0.00002 1.56058 A8 1.55864 0.00026 -0.00188 0.00222 0.00004 1.55868 A9 1.52291 0.00137 0.02127 0.00967 0.00309 1.52601 A10 1.63417 -0.00177 -0.01926 -0.01446 -0.00337 1.63080 A11 1.53782 0.00067 0.00266 0.00634 0.00090 1.53872 A12 1.58828 -0.00027 -0.00467 -0.00155 -0.00062 1.58766 A13 2.07138 0.00046 -0.00416 0.00307 -0.00011 2.07127 A14 2.08153 -0.00012 -0.00161 -0.00155 -0.00032 2.08122 A15 2.10620 0.00019 -0.00253 0.00106 -0.00015 2.10605 A16 1.70390 -0.00019 0.00302 -0.00113 0.00019 1.70408 A17 1.70984 -0.00033 0.00486 -0.00054 0.00043 1.71027 A18 1.70574 -0.00016 0.00292 -0.00167 0.00012 1.70586 A19 2.10667 0.00030 -0.00192 0.00106 -0.00009 2.10659 A20 2.07052 0.00033 -0.00336 0.00346 0.00001 2.07053 A21 2.08200 -0.00010 -0.00312 -0.00188 -0.00050 2.08150 A22 1.70451 -0.00023 0.00398 0.00122 0.00052 1.70503 A23 1.71218 -0.00028 0.00461 -0.00388 0.00007 1.71226 A24 1.70250 -0.00018 0.00228 -0.00065 0.00016 1.70266 A25 3.10326 -0.00075 0.01750 -0.00565 0.00118 3.10444 A26 3.13305 0.00076 0.03202 -0.00346 0.00286 3.13590 A27 3.09308 0.00050 0.02528 -0.00217 0.00231 3.09539 A28 3.11932 0.00049 0.03688 -0.00565 0.00312 3.12244 A29 3.16681 -0.00049 0.00359 -0.00447 -0.00009 3.16672 A30 3.22245 -0.00204 -0.02393 -0.01601 -0.00399 3.21846 A31 3.15709 -0.00040 0.00202 -0.00479 -0.00028 3.15681 D1 -0.97606 -0.00125 -0.01184 -0.00601 -0.00178 -0.97785 D2 1.09530 -0.00121 -0.01281 -0.00625 -0.00191 1.09340 D3 -3.07994 -0.00140 -0.01253 -0.00934 -0.00219 -3.08213 D4 0.54670 0.00012 0.00941 0.00365 0.00131 0.54801 D5 2.61807 0.00015 0.00844 0.00342 0.00119 2.61926 D6 -1.55717 -0.00003 0.00872 0.00033 0.00091 -1.55627 D7 2.08467 0.00079 0.01209 0.00999 0.00221 2.08688 D8 -2.12715 0.00083 0.01112 0.00976 0.00209 -2.12506 D9 -0.01921 0.00064 0.01140 0.00667 0.00181 -0.01740 D10 -2.61038 0.00052 0.00740 0.00844 0.00158 -2.60880 D11 -0.53902 0.00056 0.00642 0.00821 0.00146 -0.53755 D12 1.56893 0.00037 0.00671 0.00511 0.00118 1.57011 D13 -1.01919 0.00000 0.00500 0.00201 0.00070 -1.01849 D14 1.08713 0.00002 0.00700 0.00611 0.00131 1.08845 D15 -3.12686 0.00007 0.00484 0.00718 0.00120 -3.12566 D16 1.05178 -0.00006 0.00339 0.00113 0.00045 1.05223 D17 -3.12508 -0.00004 0.00539 0.00524 0.00106 -3.12402 D18 -1.05589 0.00001 0.00324 0.00630 0.00095 -1.05493 D19 -3.13431 0.00002 0.00251 0.00033 0.00028 -3.13402 D20 -1.02798 0.00003 0.00451 0.00443 0.00090 -1.02709 D21 1.04121 0.00008 0.00235 0.00550 0.00079 1.04199 D22 -0.03912 0.00113 0.01709 0.00700 0.00241 -0.03671 D23 2.05627 0.00141 0.01788 0.01334 0.00312 2.05939 D24 -2.15797 0.00136 0.01515 0.01387 0.00290 -2.15507 D25 -1.56216 -0.00024 -0.00420 -0.00266 -0.00069 -1.56285 D26 0.53323 0.00004 -0.00340 0.00368 0.00003 0.53326 D27 2.60217 -0.00001 -0.00613 0.00421 -0.00019 2.60198 D28 -3.09985 -0.00091 -0.00685 -0.00901 -0.00159 -3.10144 D29 -1.00446 -0.00064 -0.00605 -0.00267 -0.00087 -1.00533 D30 1.06448 -0.00068 -0.00878 -0.00214 -0.00109 1.06339 D31 1.59492 -0.00064 -0.00218 -0.00745 -0.00096 1.59396 D32 -2.59287 -0.00037 -0.00139 -0.00110 -0.00025 -2.59312 D33 -0.52393 -0.00041 -0.00412 -0.00058 -0.00047 -0.52439 D34 1.58704 -0.00024 0.00233 -0.00127 0.00011 1.58716 D35 -1.57977 0.00025 -0.00126 0.00320 0.00020 -1.57956 D36 0.00272 -0.00001 0.00108 0.00099 0.00022 0.00294 D37 -3.13909 -0.00001 0.00094 0.00107 0.00020 -3.13888 D38 0.00417 0.00004 0.00106 0.00159 0.00026 0.00442 D39 -1.57392 0.00023 -0.00101 0.00113 -0.00004 -1.57396 D40 1.56719 0.00003 -0.00213 -0.00016 -0.00028 1.56692 D41 -0.01416 -0.00013 -0.00106 -0.00120 -0.00027 -0.01444 D42 3.12738 -0.00012 -0.00124 -0.00109 -0.00029 3.12710 D43 3.13813 0.00000 0.00001 -0.00041 -3.14098 -0.00286 D44 -1.57829 0.00024 -0.00050 0.00347 0.00031 -1.57798 D45 1.58850 -0.00026 0.00293 -0.00111 0.00020 1.58870 D46 0.00515 0.00000 0.00098 0.00120 0.00023 0.00538 D47 -3.13623 0.00000 0.00112 0.00111 0.00024 -3.13599 D48 -1.56864 -0.00022 0.00110 -0.00079 0.00006 -1.56858 D49 1.57383 -0.00004 0.00231 0.00031 0.00028 1.57411 D50 -3.12818 0.00013 0.00121 0.00144 0.00028 -3.12790 D51 0.01344 0.00012 0.00137 0.00134 0.00030 0.01374 Item Value Threshold Converged? Maximum Force 0.007131 0.002500 NO RMS Force 0.001244 0.001667 YES Maximum Displacement 0.017545 0.010000 NO RMS Displacement 0.002868 0.006667 YES Predicted change in Energy=-1.127143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.320546 0.559704 -0.000026 2 15 0 -0.348528 0.547545 2.478840 3 15 0 -0.354740 0.567975 -2.478981 4 6 0 -0.417870 2.663877 0.031705 5 6 0 1.777826 0.751256 -0.002646 6 6 0 -0.062081 -1.529405 -0.032073 7 6 0 -2.417764 0.336035 0.002595 8 8 0 -3.599988 0.186997 0.004041 9 8 0 -0.428700 3.858609 0.049475 10 8 0 2.967477 0.866684 -0.004128 11 8 0 0.138564 -2.703220 -0.049928 12 17 0 1.337146 1.804108 3.661669 13 17 0 -2.273835 1.421815 3.640034 14 17 0 -0.143757 -1.522319 3.701786 15 17 0 -0.543883 2.639424 -3.701275 16 17 0 1.543645 -0.334595 -3.664800 17 17 0 -2.069981 -0.668720 -3.638302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.479054 0.000000 3 P 2.479204 4.957867 0.000000 4 C 2.106661 3.236069 3.271137 0.000000 5 C 2.107099 3.274242 3.273173 2.912109 0.000000 6 C 2.105281 3.271155 3.236048 4.208832 2.930450 7 C 2.109112 3.233924 3.235441 3.069083 4.216090 8 O 3.300555 4.102025 4.103922 4.032564 5.407339 9 O 3.301049 4.107480 4.150522 1.194913 3.811445 10 O 3.302325 4.154861 4.153462 3.832983 1.195238 11 O 3.295443 4.147216 4.104188 5.396481 3.823980 12 Cl 4.207671 2.412371 6.488303 4.122611 3.837955 13 Cl 4.220025 2.412369 6.469491 4.243509 5.489511 14 Cl 4.250822 2.412854 6.528071 5.573945 4.752309 15 Cl 4.251395 6.527476 2.412609 3.735186 4.757664 16 Cl 4.207796 6.488667 2.413434 5.148060 3.826916 17 Cl 4.219787 6.470095 2.411533 5.225383 5.480871 6 7 8 9 10 6 C 0.000000 7 C 3.005047 0.000000 8 O 3.932446 1.191582 0.000000 9 O 5.401088 4.045627 4.851790 0.000000 10 O 3.862673 5.411326 6.602548 4.526423 0.000000 11 O 1.190974 3.971730 4.725785 6.587053 4.555113 12 Cl 5.168546 5.444576 6.353627 4.515211 4.120049 13 Cl 5.204414 3.798763 4.062499 4.715359 6.407764 14 Cl 3.734758 4.723198 5.342341 6.509605 5.396379 15 Cl 5.574434 4.747176 5.392916 3.945606 5.398254 16 Cl 4.147605 5.439879 6.339512 5.938766 4.107419 17 Cl 4.216318 3.792969 4.042257 6.065493 6.398490 11 12 13 14 15 11 O 0.000000 12 Cl 5.960583 0.000000 13 Cl 6.037500 3.631226 0.000000 14 Cl 3.943297 3.641401 3.634415 0.000000 15 Cl 6.507066 7.645192 7.640035 8.502089 0.000000 16 Cl 4.544439 7.635040 8.427261 7.650137 3.633716 17 Cl 4.679027 8.426919 7.575360 7.636482 3.643728 16 17 16 Cl 0.000000 17 Cl 3.629137 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 -0.000090 0.005049 0.001059 2 15 0 -2.478928 -0.026870 -0.005883 3 15 0 2.478806 -0.006914 -0.036218 4 6 0 -0.038071 1.524058 -1.458116 5 6 0 0.003436 1.531392 1.453688 6 6 0 0.038276 -1.396480 1.571554 7 6 0 -0.003520 -1.544698 -1.429545 8 8 0 -0.005356 -2.435577 -2.220874 9 8 0 -0.059358 2.415805 -2.253195 10 8 0 0.005410 2.401874 2.272743 11 8 0 0.059721 -2.147456 2.495671 12 17 0 -3.664264 2.026862 0.437624 13 17 0 -3.644033 -0.639319 -2.027507 14 17 0 -3.695643 -1.451483 1.514624 15 17 0 3.694876 1.429186 -1.546010 16 17 0 3.668599 0.566552 1.983730 17 17 0 3.640556 -2.065214 -0.515001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2755150 0.1228941 0.1223817 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.7157112661 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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) 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521483692 A.U. after 14 cycles Convg = 0.8094D-09 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.004038767 -0.000656027 -0.000032542 2 15 0.000318105 0.000185933 0.002849749 3 15 0.000565269 0.000094271 -0.002845755 4 6 -0.003602738 0.006492946 0.000453032 5 6 0.006916096 0.000939064 0.000000199 6 6 -0.001774441 0.001539366 -0.000320582 7 6 0.000553109 0.001003415 0.000024052 8 8 -0.001145112 0.000001663 0.000003493 9 8 0.000346168 -0.005847901 -0.000195431 10 8 -0.006622657 -0.000906608 0.000009583 11 8 0.000263985 -0.002854926 0.000056203 12 17 -0.001205991 -0.000843275 -0.000608483 13 17 0.001574815 -0.000764939 -0.000925368 14 17 -0.000210821 0.001704594 -0.000866368 15 17 -0.000022061 -0.001740770 0.000846293 16 17 -0.001349288 0.000529992 0.000651894 17 17 0.001356794 0.001123200 0.000900032 ------------------------------------------------------------------- Cartesian Forces: Max 0.006916096 RMS 0.002228755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006679260 RMS 0.001180948 Search for a local minimum. Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 6.77D-03 RLast= 3.14D+00 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.068 Quartic linear search produced a step of 0.13507. Iteration 1 RMS(Cart)= 0.00054598 RMS(Int)= 0.02631027 Iteration 2 RMS(Cart)= 0.00019702 RMS(Int)= 0.01182830 Iteration 3 RMS(Cart)= 0.00011267 RMS(Int)= 0.00342121 Iteration 4 RMS(Cart)= 0.00010639 RMS(Int)= 0.00038768 Iteration 5 RMS(Cart)= 0.00005893 RMS(Int)= 0.00018119 Iteration 6 RMS(Cart)= 0.00000270 RMS(Int)= 0.00018119 Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68473 0.00044 0.00006 0.00000 0.00006 4.68479 R2 4.68502 0.00044 0.00006 0.00000 0.00006 4.68508 R3 3.98101 0.00080 0.00008 0.00000 0.00008 3.98109 R4 3.98184 0.00030 0.00005 0.00000 0.00005 3.98189 R5 3.97840 0.00112 0.00009 0.00000 0.00009 3.97849 R6 3.98564 0.00048 -0.00001 0.00000 -0.00001 3.98563 R7 4.55872 -0.00158 -0.00022 0.00000 -0.00022 4.55850 R8 4.55872 -0.00198 -0.00024 0.00000 -0.00024 4.55847 R9 4.55963 -0.00192 -0.00024 0.00000 -0.00024 4.55939 R10 4.55917 -0.00192 -0.00024 0.00000 -0.00024 4.55893 R11 4.56073 -0.00158 -0.00021 0.00000 -0.00021 4.56052 R12 4.55714 -0.00197 -0.00025 0.00000 -0.00025 4.55689 R13 2.25806 -0.00585 0.00001 0.00000 0.00001 2.25807 R14 2.25867 -0.00668 -0.00005 0.00000 -0.00005 2.25862 R15 2.25061 0.00286 0.00004 0.00000 0.00004 2.25065 R16 2.25176 0.00114 0.00001 0.00000 0.00001 2.25178 A1 1.56011 -0.00037 -0.00004 0.00000 -0.00004 1.56008 A2 1.58373 -0.00025 -0.00001 0.00000 -0.00038 1.58335 A3 1.58254 0.00032 0.00003 0.00000 0.00003 1.58257 A4 1.55781 0.00026 0.00001 0.00000 -0.00036 1.55745 A5 1.58189 0.00014 -0.00001 0.00000 -0.00001 1.58188 A6 1.58298 -0.00027 0.00000 0.00000 0.00036 1.58335 A7 1.56058 -0.00017 0.00000 0.00000 0.00000 1.56058 A8 1.55868 0.00027 0.00001 0.00000 0.00037 1.55905 A9 1.52601 0.00128 0.00042 0.00000 0.00034 1.52635 A10 1.63080 -0.00167 -0.00046 0.00000 -0.00053 1.63027 A11 1.53872 0.00065 0.00012 0.00000 0.00020 1.53892 A12 1.58766 -0.00025 -0.00008 0.00000 -0.00001 1.58765 A13 2.07127 0.00049 -0.00001 0.00000 -0.00001 2.07125 A14 2.08122 -0.00011 -0.00004 0.00000 -0.00004 2.08117 A15 2.10605 0.00021 -0.00002 0.00000 -0.00002 2.10603 A16 1.70408 -0.00022 0.00003 0.00000 0.00003 1.70411 A17 1.71027 -0.00036 0.00006 0.00000 0.00006 1.71033 A18 1.70586 -0.00018 0.00002 0.00000 0.00002 1.70588 A19 2.10659 0.00031 -0.00001 0.00000 -0.00001 2.10658 A20 2.07053 0.00036 0.00000 0.00000 0.00000 2.07053 A21 2.08150 -0.00008 -0.00007 0.00000 -0.00007 2.08143 A22 1.70503 -0.00026 0.00007 0.00000 0.00007 1.70510 A23 1.71226 -0.00031 0.00001 0.00000 0.00001 1.71227 A24 1.70266 -0.00020 0.00002 0.00000 0.00002 1.70268 A25 3.10444 -0.00066 0.00016 0.00000 0.00016 3.10460 A26 3.13590 0.00059 0.00039 0.00000 -0.00105 3.13486 A27 3.09539 0.00049 0.00031 0.00000 0.00031 3.09571 A28 3.12244 0.00032 0.00042 0.00000 0.00042 3.12286 A29 3.16672 -0.00051 -0.00001 0.00000 -0.00001 3.16671 A30 3.21846 -0.00193 -0.00054 0.00000 -0.00054 3.21792 A31 3.15681 -0.00040 -0.00004 0.00000 -0.00018 3.15663 D1 -0.97785 -0.00117 -0.00024 0.00000 -0.00024 -0.97809 D2 1.09340 -0.00114 -0.00026 0.00000 -0.00026 1.09314 D3 -3.08213 -0.00132 -0.00030 0.00000 -0.00030 -3.08242 D4 0.54801 0.00010 0.00018 0.00000 0.00010 0.54812 D5 2.61926 0.00013 0.00016 0.00000 0.00009 2.61935 D6 -1.55627 -0.00005 0.00012 0.00000 0.00005 -1.55622 D7 2.08688 0.00076 0.00030 0.00000 0.00030 2.08718 D8 -2.12506 0.00079 0.00028 0.00000 0.00028 -2.12478 D9 -0.01740 0.00060 0.00024 0.00000 0.00024 -0.01716 D10 -2.60880 0.00050 0.00021 0.00000 0.00029 -2.60851 D11 -0.53755 0.00053 0.00020 0.00000 0.00027 -0.53728 D12 1.57011 0.00035 0.00016 0.00000 0.00023 1.57034 D13 -1.01849 0.00000 0.00009 0.00000 0.00009 -1.01839 D14 1.08845 0.00001 0.00018 0.00000 0.00018 1.08862 D15 -3.12566 0.00005 0.00016 0.00000 0.00016 -3.12549 D16 1.05223 -0.00005 0.00006 0.00000 0.00006 1.05229 D17 -3.12402 -0.00004 0.00014 0.00000 0.00014 -3.12387 D18 -1.05493 0.00000 0.00013 0.00000 0.00013 -1.05481 D19 -3.13402 0.00003 0.00004 0.00000 0.00004 -3.13398 D20 -1.02709 0.00004 0.00012 0.00000 0.00012 -1.02697 D21 1.04199 0.00008 0.00011 0.00000 0.00011 1.04210 D22 -0.03671 0.00105 0.00033 0.00000 0.00033 -0.03639 D23 2.05939 0.00132 0.00042 0.00000 0.00042 2.05982 D24 -2.15507 0.00129 0.00039 0.00000 0.00039 -2.15468 D25 -1.56285 -0.00022 -0.00009 0.00000 -0.00002 -1.56287 D26 0.53326 0.00005 0.00000 0.00000 0.00008 0.53333 D27 2.60198 0.00001 -0.00003 0.00000 0.00005 2.60203 D28 -3.10144 -0.00087 -0.00021 0.00000 -0.00021 -3.10166 D29 -1.00533 -0.00060 -0.00012 0.00000 -0.00012 -1.00545 D30 1.06339 -0.00064 -0.00015 0.00000 -0.00015 1.06324 D31 1.59396 -0.00062 -0.00013 0.00000 -0.00020 1.59376 D32 -2.59312 -0.00035 -0.00003 0.00000 -0.00011 -2.59322 D33 -0.52439 -0.00039 -0.00006 0.00000 -0.00014 -0.52453 D34 1.58716 -0.00026 0.00002 0.00000 0.00002 1.58717 D35 -1.57956 0.00026 0.00003 0.00000 0.00003 -1.57954 D36 0.00294 0.00000 0.00003 0.00000 0.00039 0.00333 D37 -3.13888 0.00000 0.00003 0.00000 -0.00034 -3.13922 D38 0.00442 0.00004 0.00003 0.00000 0.00003 0.00446 D39 -1.57396 0.00021 -0.00001 0.00000 0.00000 -1.57396 D40 1.56692 0.00004 -0.00004 0.00000 -0.00003 1.56688 D41 -0.01444 -0.00013 -0.00004 0.00000 -0.00002 -0.01445 D42 3.12710 -0.00012 -0.00004 0.00000 -0.00005 3.12705 D43 -0.00286 0.00000 -0.42426 0.00000 -0.42426 -0.42712 D44 -1.57798 0.00026 0.00004 0.00000 0.00004 -1.57794 D45 1.58870 -0.00027 0.00003 0.00000 0.00003 1.58872 D46 0.00538 0.00000 0.00003 0.00000 -0.00033 0.00504 D47 -3.13599 0.00000 0.00003 0.00000 0.00040 -3.13559 D48 -1.56858 -0.00020 0.00001 0.00000 0.00000 -1.56858 D49 1.57411 -0.00005 0.00004 0.00000 0.00003 1.57414 D50 -3.12790 0.00013 0.00004 0.00000 0.00006 -3.12784 D51 0.01374 0.00012 0.00004 0.00000 0.00003 0.01377 Item Value Threshold Converged? Maximum Force 0.006679 0.002500 NO RMS Force 0.001181 0.001667 YES Maximum Displacement 0.001944 0.010000 YES RMS Displacement 0.000554 0.006667 YES Predicted change in Energy=-9.085029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.320317 0.559539 -0.000259 2 15 0 -0.348295 0.547419 2.478638 3 15 0 -0.354488 0.567859 -2.479245 4 6 0 -0.418321 2.663721 0.031509 5 6 0 1.778089 0.751042 -0.002094 6 6 0 -0.062298 -1.529672 -0.032343 7 6 0 -2.417573 0.336297 0.003120 8 8 0 -3.599895 0.187996 0.004996 9 8 0 -0.429728 3.858455 0.049300 10 8 0 2.967594 0.867682 -0.003130 11 8 0 0.137730 -2.703611 -0.050220 12 17 0 1.337213 1.804090 3.661355 13 17 0 -2.273599 1.421558 3.639667 14 17 0 -0.143473 -1.522332 3.701510 15 17 0 -0.543605 2.639237 -3.701411 16 17 0 1.543727 -0.334835 -3.665010 17 17 0 -2.069773 -0.668675 -3.638398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.479084 0.000000 3 P 2.479236 4.957928 0.000000 4 C 2.106702 3.236058 3.271177 0.000000 5 C 2.107127 3.273683 3.273792 2.912677 0.000000 6 C 2.105328 3.271257 3.236099 4.208963 2.930801 7 C 2.109107 3.233369 3.236058 3.068341 4.216115 8 O 3.300562 4.101341 4.104682 4.031418 5.407383 9 O 3.301102 4.107465 4.150569 1.194921 3.812232 10 O 3.302320 4.154138 4.154187 3.832934 1.195211 11 O 3.295520 4.147354 4.104261 5.396677 3.824621 12 Cl 4.207580 2.412256 6.488227 4.122699 3.837205 13 Cl 4.219887 2.412240 6.469380 4.243092 5.488915 14 Cl 4.250712 2.412725 6.528028 5.573822 4.751559 15 Cl 4.251298 6.527392 2.412481 3.735102 4.758202 16 Cl 4.207727 6.488646 2.413321 5.148322 3.827664 17 Cl 4.219617 6.469969 2.411401 5.224975 5.481272 6 7 8 9 10 6 C 0.000000 7 C 3.005065 0.000000 8 O 3.932731 1.191588 0.000000 9 O 5.401257 4.044658 4.850175 0.000000 10 O 3.863729 5.411325 6.602572 4.526508 0.000000 11 O 1.190993 3.971582 4.725916 6.587308 4.556807 12 Cl 5.168753 5.443852 6.352619 4.515467 4.118672 13 Cl 5.204159 3.797763 4.060982 4.714771 6.406782 14 Cl 3.734742 4.722724 5.341937 6.509489 5.395856 15 Cl 5.574363 4.747508 5.393231 3.945541 5.398538 16 Cl 4.147677 5.440358 6.340280 5.939218 4.108870 17 Cl 4.216030 3.793624 4.043448 6.064962 6.399269 11 12 13 14 15 11 O 0.000000 12 Cl 5.961034 0.000000 13 Cl 6.037118 3.631083 0.000000 14 Cl 3.943345 3.641309 3.634247 0.000000 15 Cl 6.507031 7.644951 7.639833 8.501883 0.000000 16 Cl 4.544738 7.635004 8.427052 7.649995 3.633646 17 Cl 4.678575 8.426655 7.575015 7.636335 3.643548 16 17 16 Cl 0.000000 17 Cl 3.628987 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000035 0.005052 0.001239 2 15 0 -2.478834 -0.026837 -0.005758 3 15 0 2.478961 -0.006796 -0.036081 4 6 0 -0.037998 1.525579 -1.456412 5 6 0 0.002774 1.529426 1.455977 6 6 0 0.038452 -1.398956 1.569579 7 6 0 -0.004153 -1.542476 -1.431755 8 8 0 -0.006419 -2.431801 -2.224837 9 8 0 -0.059315 2.418016 -2.250729 10 8 0 0.004298 2.399623 2.275295 11 8 0 0.059926 -2.151673 2.492303 12 17 0 -3.664068 2.026262 0.440317 13 17 0 -3.643779 -0.636672 -2.028110 14 17 0 -3.695462 -1.453381 1.512803 15 17 0 3.694890 1.431301 -1.543881 16 17 0 3.668707 0.563757 1.984584 17 17 0 3.640551 -2.064352 -0.517773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2755223 0.1228976 0.1223870 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.7202525950 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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) 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521492912 A.U. after 11 cycles Convg = 0.5053D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.003997728 -0.000693902 0.000058735 2 15 0.000321037 0.000187099 0.002807576 3 15 0.000571219 0.000095405 -0.002792332 4 6 -0.003562611 0.006489473 0.000445415 5 6 0.006840518 0.001013828 -0.000052502 6 6 -0.001762054 0.001509900 -0.000327045 7 6 0.000546031 0.001020244 -0.000034826 8 8 -0.001133046 -0.000009131 0.000014030 9 8 0.000341494 -0.005862972 -0.000194701 10 8 -0.006557485 -0.000942138 0.000017708 11 8 0.000257097 -0.002809221 0.000057852 12 17 -0.001189615 -0.000833082 -0.000595633 13 17 0.001555746 -0.000755993 -0.000912417 14 17 -0.000207356 0.001681733 -0.000849792 15 17 -0.000023701 -0.001721601 0.000834200 16 17 -0.001332565 0.000521845 0.000638933 17 17 0.001337563 0.001108515 0.000884799 ------------------------------------------------------------------- Cartesian Forces: Max 0.006840518 RMS 0.002212889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006618138 RMS 0.001172280 Search for a local minimum. Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Eigenvalues --- 0.00000 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.02967 0.03016 0.03101 Eigenvalues --- 0.03221 0.06383 0.10118 0.10367 0.10900 Eigenvalues --- 0.11182 0.13331 0.14189 0.14402 0.14902 Eigenvalues --- 0.15448 0.15488 0.15519 0.16252 0.16576 Eigenvalues --- 0.16910 0.17135 0.23027 0.24988 0.24994 Eigenvalues --- 0.24998 0.24999 0.25000 0.25029 0.25855 Eigenvalues --- 0.29230 0.30384 0.30384 0.30385 0.30388 Eigenvalues --- 0.30637 0.56719 0.92960 1.13395 1.56149 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.84016902D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.01009353 RMS(Int)= 0.00116755 Iteration 2 RMS(Cart)= 0.00171185 RMS(Int)= 0.00009986 Iteration 3 RMS(Cart)= 0.00019420 RMS(Int)= 0.00002377 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002375 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68479 0.00044 0.00000 0.00243 0.00243 4.68722 R2 4.68508 0.00043 0.00000 -0.00072 -0.00072 4.68436 R3 3.98109 0.00078 0.00000 -0.00096 -0.00096 3.98013 R4 3.98189 0.00029 0.00000 0.00051 0.00051 3.98240 R5 3.97849 0.00111 0.00000 0.00128 0.00128 3.97977 R6 3.98563 0.00048 0.00000 -0.00023 -0.00023 3.98541 R7 4.55850 -0.00156 0.00000 -0.00384 -0.00384 4.55467 R8 4.55847 -0.00196 0.00000 -0.00497 -0.00497 4.55350 R9 4.55939 -0.00189 0.00000 -0.00441 -0.00441 4.55498 R10 4.55893 -0.00190 0.00000 -0.00503 -0.00503 4.55389 R11 4.56052 -0.00156 0.00000 -0.00392 -0.00392 4.55660 R12 4.55689 -0.00195 0.00000 -0.00450 -0.00450 4.55238 R13 2.25807 -0.00587 0.00000 -0.00587 -0.00587 2.25220 R14 2.25862 -0.00662 0.00000 0.00161 0.00161 2.26023 R15 2.25065 0.00281 0.00000 0.00049 0.00049 2.25115 R16 2.25178 0.00113 0.00000 0.00022 0.00022 2.25200 A1 1.56008 -0.00036 0.00000 0.00015 0.00014 1.56021 A2 1.58335 -0.00032 0.00000 -0.00221 -0.00222 1.58113 A3 1.58257 0.00032 0.00000 0.00220 0.00217 1.58474 A4 1.55745 0.00020 0.00000 0.00260 0.00259 1.56005 A5 1.58188 0.00014 0.00000 -0.00053 -0.00048 1.58140 A6 1.58335 -0.00021 0.00000 -0.00128 -0.00127 1.58208 A7 1.56058 -0.00018 0.00000 -0.00249 -0.00245 1.55813 A8 1.55905 0.00033 0.00000 0.00088 0.00089 1.55993 A9 1.52635 0.00124 0.00000 0.00710 0.00710 1.53345 A10 1.63027 -0.00168 0.00000 -0.01554 -0.01554 1.61473 A11 1.53892 0.00067 0.00000 0.00915 0.00915 1.54807 A12 1.58765 -0.00023 0.00000 -0.00071 -0.00071 1.58694 A13 2.07125 0.00049 0.00000 0.00153 0.00153 2.07278 A14 2.08117 -0.00011 0.00000 -0.00088 -0.00088 2.08030 A15 2.10603 0.00022 0.00000 0.00108 0.00108 2.10711 A16 1.70411 -0.00022 0.00000 -0.00058 -0.00058 1.70353 A17 1.71033 -0.00037 0.00000 -0.00080 -0.00080 1.70953 A18 1.70588 -0.00019 0.00000 -0.00086 -0.00086 1.70501 A19 2.10658 0.00031 0.00000 0.00055 0.00054 2.10712 A20 2.07053 0.00036 0.00000 0.00274 0.00274 2.07327 A21 2.08143 -0.00007 0.00000 -0.00176 -0.00176 2.07968 A22 1.70510 -0.00026 0.00000 0.00132 0.00131 1.70642 A23 1.71227 -0.00031 0.00000 -0.00239 -0.00239 1.70987 A24 1.70268 -0.00021 0.00000 -0.00085 -0.00085 1.70183 A25 3.10460 -0.00064 0.00000 0.00622 0.00616 3.11076 A26 3.13486 0.00034 0.00000 0.00394 0.00391 3.13876 A27 3.09571 0.00049 0.00000 0.00857 0.00863 3.10434 A28 3.12286 0.00029 0.00000 0.00590 0.00590 3.12876 A29 3.16671 -0.00051 0.00000 -0.00348 -0.00348 3.16323 A30 3.21792 -0.00191 0.00000 -0.01628 -0.01627 3.20164 A31 3.15663 -0.00044 0.00000 -0.00844 -0.00844 3.14818 D1 -0.97809 -0.00116 0.00000 -0.00773 -0.00773 -0.98582 D2 1.09314 -0.00113 0.00000 -0.00798 -0.00797 1.08516 D3 -3.08242 -0.00131 0.00000 -0.00912 -0.00912 -3.09154 D4 0.54812 0.00008 0.00000 -0.00060 -0.00060 0.54751 D5 2.61935 0.00011 0.00000 -0.00085 -0.00085 2.61850 D6 -1.55622 -0.00007 0.00000 -0.00199 -0.00199 -1.55821 D7 2.08718 0.00075 0.00000 0.00855 0.00855 2.09572 D8 -2.12478 0.00078 0.00000 0.00831 0.00830 -2.11648 D9 -0.01716 0.00060 0.00000 0.00716 0.00716 -0.01000 D10 -2.60851 0.00052 0.00000 0.00784 0.00784 -2.60067 D11 -0.53728 0.00055 0.00000 0.00759 0.00760 -0.52969 D12 1.57034 0.00036 0.00000 0.00645 0.00645 1.57679 D13 -1.01839 0.00000 0.00000 0.00162 0.00162 -1.01677 D14 1.08862 0.00001 0.00000 0.00544 0.00543 1.09406 D15 -3.12549 0.00005 0.00000 0.00503 0.00503 -3.12046 D16 1.05229 -0.00005 0.00000 0.00139 0.00139 1.05368 D17 -3.12387 -0.00004 0.00000 0.00520 0.00520 -3.11867 D18 -1.05481 0.00000 0.00000 0.00479 0.00480 -1.05001 D19 -3.13398 0.00003 0.00000 0.00175 0.00175 -3.13224 D20 -1.02697 0.00004 0.00000 0.00556 0.00556 -1.02141 D21 1.04210 0.00008 0.00000 0.00515 0.00516 1.04726 D22 -0.03639 0.00104 0.00000 0.00878 0.00878 -0.02761 D23 2.05982 0.00131 0.00000 0.01406 0.01406 2.07388 D24 -2.15468 0.00128 0.00000 0.01374 0.01374 -2.14094 D25 -1.56287 -0.00020 0.00000 0.00169 0.00169 -1.56118 D26 0.53333 0.00007 0.00000 0.00698 0.00698 0.54032 D27 2.60203 0.00004 0.00000 0.00665 0.00665 2.60868 D28 -3.10166 -0.00087 0.00000 -0.00744 -0.00744 -3.10910 D29 -1.00545 -0.00060 0.00000 -0.00215 -0.00215 -1.00761 D30 1.06324 -0.00064 0.00000 -0.00248 -0.00248 1.06076 D31 1.59376 -0.00063 0.00000 -0.00675 -0.00675 1.58701 D32 -2.59322 -0.00036 0.00000 -0.00146 -0.00146 -2.59469 D33 -0.52453 -0.00040 0.00000 -0.00178 -0.00179 -0.52632 D34 1.58717 -0.00026 0.00000 -0.00188 -0.00190 1.58527 D35 -1.57954 0.00025 0.00000 0.00160 0.00158 -1.57796 D36 0.00333 0.00006 0.00000 0.00041 0.00040 0.00373 D37 -3.13922 -0.00006 0.00000 0.00091 0.00087 -3.13835 D38 0.00446 0.00004 0.00000 0.00272 0.00290 0.00736 D39 -1.57396 0.00021 0.00000 0.00633 0.00633 -1.56763 D40 1.56688 0.00004 0.00000 0.00629 0.00630 1.57318 D41 -0.01445 -0.00012 0.00000 0.00668 0.00664 -0.00781 D42 3.12705 -0.00012 0.00000 0.00395 0.00399 3.13104 D43 -0.42712 0.00000 0.00000 0.00874 0.00874 -0.41838 D44 -1.57794 0.00026 0.00000 0.00316 0.00313 -1.57481 D45 1.58872 -0.00027 0.00000 -0.00031 -0.00034 1.58838 D46 0.00504 -0.00006 0.00000 0.00099 0.00096 0.00601 D47 -3.13559 0.00006 0.00000 0.00053 0.00051 -3.13508 D48 -1.56858 -0.00020 0.00000 0.00048 0.00047 -1.56811 D49 1.57414 -0.00005 0.00000 0.00026 0.00026 1.57441 D50 -3.12784 0.00013 0.00000 -0.00004 0.00000 -3.12784 D51 0.01377 0.00012 0.00000 0.00273 0.00269 0.01646 Item Value Threshold Converged? Maximum Force 0.006618 0.002500 NO RMS Force 0.001172 0.001667 YES Maximum Displacement 0.069679 0.010000 NO RMS Displacement 0.011999 0.006667 NO Predicted change in Energy=-1.429546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.315528 0.557409 0.000250 2 15 0 -0.339724 0.545926 2.480473 3 15 0 -0.344881 0.565768 -2.478419 4 6 0 -0.435451 2.659958 0.031104 5 6 0 1.782497 0.755907 -0.000144 6 6 0 -0.069597 -1.533866 -0.036402 7 6 0 -2.413782 0.344923 0.001468 8 8 0 -3.597786 0.209650 0.002142 9 8 0 -0.466601 3.851238 0.048391 10 8 0 2.972916 0.871933 -0.000345 11 8 0 0.113484 -2.710791 -0.056844 12 17 0 1.341276 1.805399 3.662485 13 17 0 -2.264249 1.415105 3.641055 14 17 0 -0.130632 -1.519902 3.704652 15 17 0 -0.534724 2.633936 -3.700653 16 17 0 1.547740 -0.341746 -3.665230 17 17 0 -2.061972 -0.665077 -3.635996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.480368 0.000000 3 P 2.478857 4.958934 0.000000 4 C 2.106193 3.236928 3.269792 0.000000 5 C 2.107394 3.271296 3.271656 2.923300 0.000000 6 C 2.106005 3.276151 3.232289 4.210293 2.945272 7 C 2.108986 3.238454 3.237123 3.045334 4.216358 8 O 3.300630 4.107332 4.106263 4.000651 5.407943 9 O 3.297644 4.105632 4.146553 1.191813 3.826470 10 O 3.303452 4.151424 4.152393 3.849025 1.196060 11 O 3.296732 4.153261 4.099995 5.399445 3.847963 12 Cl 4.208853 2.410225 6.487720 4.132065 3.835487 13 Cl 4.217656 2.409610 6.469413 4.233900 5.483523 14 Cl 4.251117 2.410389 6.528881 5.573069 4.750251 15 Cl 4.249317 6.527184 2.409817 3.733168 4.752922 16 Cl 4.209037 6.490004 2.411248 5.158116 3.833120 17 Cl 4.215070 6.468683 2.409017 5.210475 5.478919 6 7 8 9 10 6 C 0.000000 7 C 3.004412 0.000000 8 O 3.935664 1.191706 0.000000 9 O 5.400385 4.010981 4.802877 0.000000 10 O 3.878925 5.412418 6.603995 4.550704 0.000000 11 O 1.191255 3.965837 4.722920 6.588460 4.584263 12 Cl 5.179095 5.443941 6.351288 4.529410 4.117029 13 Cl 5.199675 3.796609 4.058710 4.698247 6.401775 14 Cl 3.741578 4.733277 5.359205 6.506171 5.392577 15 Cl 5.568991 4.740901 5.382398 3.942308 5.394486 16 Cl 4.147930 5.441493 6.342720 5.952282 4.115280 17 Cl 4.204929 3.791440 4.044740 6.042931 6.397692 11 12 13 14 15 11 O 0.000000 12 Cl 5.978031 0.000000 13 Cl 6.029186 3.626651 0.000000 14 Cl 3.953057 3.636745 3.629136 0.000000 15 Cl 6.501048 7.643406 7.640516 8.500365 0.000000 16 Cl 4.548617 7.638604 8.426125 7.649846 3.632161 17 Cl 4.661318 8.423370 7.571231 7.638449 3.635953 16 17 16 Cl 0.000000 17 Cl 3.624282 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000057 0.005132 0.003243 2 15 0 -2.480121 -0.025212 -0.001412 3 15 0 2.478672 -0.001817 -0.030656 4 6 0 -0.038032 1.520773 -1.458753 5 6 0 0.000515 1.523832 1.464292 6 6 0 0.043951 -1.419772 1.553397 7 6 0 -0.001177 -1.524322 -1.448856 8 8 0 -0.001808 -2.399016 -2.258222 9 8 0 -0.059406 2.403516 -2.259206 10 8 0 0.000740 2.388118 2.291074 11 8 0 0.068484 -2.192543 2.459659 12 17 0 -3.665839 2.023046 0.454543 13 17 0 -3.644351 -0.624109 -2.024309 14 17 0 -3.697151 -1.457828 1.507370 15 17 0 3.693756 1.445123 -1.526368 16 17 0 3.669251 0.547276 1.992988 17 17 0 3.639845 -2.051966 -0.532581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2759053 0.1228390 0.1224686 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.8543863334 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521720258 A.U. after 14 cycles Convg = 0.5480D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5039. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.003002094 -0.000069185 -0.000125098 2 15 0.000305048 0.000034377 0.001994615 3 15 0.000517328 0.000018564 -0.002175846 4 6 -0.002635998 -0.000169041 0.000500243 5 6 0.008537608 0.000547241 -0.000019102 6 6 -0.001221722 0.001179811 -0.000049160 7 6 0.000474122 0.000474785 0.000051622 8 8 -0.000915731 0.000058002 0.000002301 9 8 0.000140696 0.000949860 -0.000135938 10 8 -0.008350753 -0.000866464 0.000002037 11 8 0.000119615 -0.002223143 0.000024202 12 17 -0.000894817 -0.000621786 -0.000467703 13 17 0.001112142 -0.000513054 -0.000676227 14 17 -0.000136990 0.001250571 -0.000663564 15 17 0.000010557 -0.001239323 0.000610572 16 17 -0.001002318 0.000422630 0.000502165 17 17 0.000939120 0.000766157 0.000624881 ------------------------------------------------------------------- Cartesian Forces: Max 0.008537608 RMS 0.001928534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008395421 RMS 0.001031036 Search for a local minimum. Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Trust test= 1.59D+00 RLast= 5.26D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00001 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00233 0.02347 0.02987 0.03095 Eigenvalues --- 0.03191 0.03265 0.09100 0.09786 0.10175 Eigenvalues --- 0.10924 0.13151 0.14187 0.14391 0.14675 Eigenvalues --- 0.15444 0.15482 0.15534 0.16243 0.16604 Eigenvalues --- 0.16839 0.17165 0.22195 0.23090 0.24661 Eigenvalues --- 0.24995 0.24998 0.25000 0.25008 0.25127 Eigenvalues --- 0.30067 0.30372 0.30384 0.30384 0.30388 Eigenvalues --- 0.32581 0.80302 0.92969 1.10931 1.38465 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.94214233D-04. Quartic linear search produced a step of 1.41622. Iteration 1 RMS(Cart)= 0.00399893 RMS(Int)= 0.01624193 Iteration 2 RMS(Cart)= 0.00009758 RMS(Int)= 0.01619923 Iteration 3 RMS(Cart)= 0.00009702 RMS(Int)= 0.01615721 Iteration 4 RMS(Cart)= 0.00009646 RMS(Int)= 0.01611634 Iteration 5 RMS(Cart)= 0.00009590 RMS(Int)= 0.01607823 Iteration 6 RMS(Cart)= 0.00009535 RMS(Int)= 0.01607656 Iteration 7 RMS(Cart)= 0.00009491 RMS(Int)= 0.31088060 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.31088060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68722 0.00018 0.00344 0.00259 0.00069 4.68791 R2 4.68436 0.00043 -0.00101 -0.00107 -0.00024 4.68412 R3 3.98013 0.00093 -0.00136 0.00098 -0.00002 3.98011 R4 3.98240 0.00016 0.00072 -0.00105 -0.00004 3.98236 R5 3.97977 0.00091 0.00181 0.00241 0.00049 3.98026 R6 3.98541 0.00039 -0.00032 -0.00011 -0.00004 3.98536 R7 4.55467 -0.00118 -0.00544 -0.00497 -0.00119 4.55347 R8 4.55350 -0.00140 -0.00704 -0.00661 -0.00156 4.55194 R9 4.55498 -0.00142 -0.00625 -0.00575 -0.00137 4.55360 R10 4.55389 -0.00137 -0.00713 -0.00697 -0.00161 4.55228 R11 4.55660 -0.00119 -0.00555 -0.00531 -0.00124 4.55536 R12 4.55238 -0.00136 -0.00638 -0.00510 -0.00131 4.55107 R13 2.25220 0.00094 -0.00832 0.01269 0.00054 2.25273 R14 2.26023 -0.00840 0.00227 -0.01886 -0.00190 2.25833 R15 2.25115 0.00221 0.00070 0.00035 0.00015 2.25129 R16 2.25200 0.00090 0.00031 0.00061 0.00012 2.25212 A1 1.56021 -0.00030 0.00020 -0.00022 0.00000 1.56021 A2 1.58113 -0.00020 -0.00314 -0.00391 -0.00081 1.58032 A3 1.58474 0.00007 0.00308 0.00067 0.00043 1.58517 A4 1.56005 0.00016 0.00367 0.00735 0.00126 1.56130 A5 1.58140 0.00023 -0.00068 0.00228 0.00020 1.58160 A6 1.58208 -0.00024 -0.00179 -0.00532 -0.00081 1.58127 A7 1.55813 -0.00006 -0.00347 -0.00394 -0.00084 1.55729 A8 1.55993 0.00029 0.00125 0.00185 0.00036 1.56029 A9 1.53345 0.00108 0.01005 0.01267 0.00260 1.53605 A10 1.61473 -0.00121 -0.02200 -0.02801 -0.00572 1.60901 A11 1.54807 0.00039 0.01296 0.01758 0.00349 1.55156 A12 1.58694 -0.00027 -0.00101 -0.00225 -0.00037 1.58657 A13 2.07278 0.00034 0.00216 0.00339 0.00063 2.07341 A14 2.08030 -0.00013 -0.00124 -0.00157 -0.00032 2.07997 A15 2.10711 0.00012 0.00153 0.00284 0.00050 2.10761 A16 1.70353 -0.00014 -0.00082 -0.00195 -0.00032 1.70321 A17 1.70953 -0.00022 -0.00114 -0.00293 -0.00047 1.70906 A18 1.70501 -0.00006 -0.00122 -0.00121 -0.00028 1.70474 A19 2.10712 0.00020 0.00077 0.00119 0.00022 2.10734 A20 2.07327 0.00025 0.00388 0.00588 0.00112 2.07439 A21 2.07968 -0.00006 -0.00249 -0.00228 -0.00055 2.07913 A22 1.70642 -0.00018 0.00186 0.00084 0.00031 1.70672 A23 1.70987 -0.00020 -0.00339 -0.00482 -0.00094 1.70893 A24 1.70183 -0.00013 -0.00121 -0.00217 -0.00039 1.70145 A25 3.11076 -0.00029 0.00873 0.01428 0.00262 3.11338 A26 3.13876 0.00010 0.00553 0.00410 0.00109 3.13985 A27 3.10434 0.00042 0.01222 0.01727 0.00339 3.10772 A28 3.12876 0.00036 0.00836 0.00881 0.00196 3.13072 A29 3.16323 -0.00045 -0.00493 -0.00932 -0.00163 3.16160 A30 3.20164 -0.00147 -0.02305 -0.03024 -0.00610 3.19555 A31 3.14818 -0.00012 -0.01196 -0.01538 -0.00313 3.14505 D1 -0.98582 -0.00089 -0.01095 -0.01579 -0.00306 -0.98888 D2 1.08516 -0.00090 -0.01129 -0.01696 -0.00323 1.08193 D3 -3.09154 -0.00102 -0.01291 -0.01757 -0.00349 -3.09503 D4 0.54751 0.00019 -0.00085 -0.00307 -0.00045 0.54707 D5 2.61850 0.00019 -0.00120 -0.00424 -0.00062 2.61787 D6 -1.55821 0.00007 -0.00282 -0.00486 -0.00088 -1.55909 D7 2.09572 0.00058 0.01210 0.01446 0.00304 2.09876 D8 -2.11648 0.00058 0.01175 0.01329 0.00286 -2.11362 D9 -0.01000 0.00046 0.01013 0.01267 0.00261 -0.00739 D10 -2.60067 0.00031 0.01111 0.01231 0.00268 -2.59799 D11 -0.52969 0.00031 0.01076 0.01114 0.00251 -0.52718 D12 1.57679 0.00019 0.00914 0.01052 0.00225 1.57904 D13 -1.01677 0.00001 0.00229 -0.00187 0.00005 -1.01672 D14 1.09406 -0.00001 0.00769 0.00321 0.00125 1.09530 D15 -3.12046 0.00000 0.00712 0.00201 0.00105 -3.11942 D16 1.05368 -0.00001 0.00197 -0.00166 0.00004 1.05372 D17 -3.11867 -0.00004 0.00737 0.00342 0.00123 -3.11744 D18 -1.05001 -0.00002 0.00680 0.00222 0.00103 -1.04897 D19 -3.13224 0.00007 0.00247 0.00103 0.00040 -3.13183 D20 -1.02141 0.00004 0.00787 0.00610 0.00160 -1.01981 D21 1.04726 0.00006 0.00730 0.00491 0.00140 1.04866 D22 -0.02761 0.00083 0.01243 0.01310 0.00292 -0.02469 D23 2.07388 0.00100 0.01992 0.02151 0.00474 2.07862 D24 -2.14094 0.00100 0.01945 0.02168 0.00471 -2.13623 D25 -1.56118 -0.00026 0.00240 0.00046 0.00033 -1.56085 D26 0.54032 -0.00008 0.00989 0.00887 0.00215 0.54246 D27 2.60868 -0.00009 0.00942 0.00904 0.00211 2.61080 D28 -3.10910 -0.00065 -0.01054 -0.01714 -0.00317 -3.11226 D29 -1.00761 -0.00048 -0.00305 -0.00873 -0.00135 -1.00895 D30 1.06076 -0.00048 -0.00351 -0.00856 -0.00138 1.05938 D31 1.58701 -0.00038 -0.00956 -0.01491 -0.00280 1.58421 D32 -2.59469 -0.00020 -0.00207 -0.00651 -0.00098 -2.59567 D33 -0.52632 -0.00021 -0.00253 -0.00634 -0.00102 -0.52734 D34 1.58527 -0.00017 -0.00270 -0.00463 -0.00085 1.58442 D35 -1.57796 0.00028 0.00223 0.00469 0.00078 -1.57718 D36 0.00373 0.00004 0.00057 -0.00059 -0.00001 0.00373 D37 -3.13835 -0.00001 0.00124 0.00303 0.00048 -3.13787 D38 0.00736 -0.00025 0.00410 0.00243 0.00083 0.00818 D39 -1.56763 0.00010 0.00896 0.01161 0.00346 -1.56417 D40 1.57318 0.00007 0.00892 0.01429 0.00377 1.57694 D41 -0.00781 -0.00018 0.00941 0.01167 0.00351 -0.00430 D42 3.13104 0.00002 0.00565 0.01067 0.00298 3.13403 D43 -0.41838 0.00000 0.01238 -0.02090 -3.08274 2.78207 D44 -1.57481 0.00024 0.00443 0.00511 0.00112 -1.57369 D45 1.58838 -0.00021 -0.00048 -0.00403 -0.00049 1.58789 D46 0.00601 0.00004 0.00137 0.00143 0.00034 0.00635 D47 -3.13508 0.00008 0.00072 -0.00222 -0.00014 -3.13522 D48 -1.56811 -0.00009 0.00066 0.00092 0.00019 -1.56793 D49 1.57441 -0.00007 0.00037 -0.00216 -0.00019 1.57421 D50 -3.12784 0.00018 0.00000 0.00050 0.00008 -3.12777 D51 0.01646 -0.00002 0.00381 0.00173 0.00064 0.01710 Item Value Threshold Converged? Maximum Force 0.008395 0.002500 NO RMS Force 0.001031 0.001667 YES Maximum Displacement 0.026518 0.010000 NO RMS Displacement 0.004576 0.006667 YES Predicted change in Energy=-2.335040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.313901 0.556717 0.000435 2 15 0 -0.336256 0.545130 2.481041 3 15 0 -0.341022 0.564743 -2.478135 4 6 0 -0.441821 2.658782 0.031396 5 6 0 1.783865 0.757739 0.000209 6 6 0 -0.072732 -1.535353 -0.037436 7 6 0 -2.412539 0.348279 0.000569 8 8 0 -3.597122 0.217608 0.000634 9 8 0 -0.480633 3.850119 0.048766 10 8 0 2.973271 0.873806 0.000103 11 8 0 0.103675 -2.713363 -0.058579 12 17 0 1.343624 1.805058 3.662876 13 17 0 -2.260105 1.413008 3.642001 14 17 0 -0.125719 -1.519446 3.705654 15 17 0 -0.531479 2.631590 -3.700826 16 17 0 1.550090 -0.343921 -3.665135 17 17 0 -2.058208 -0.664725 -3.635586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.480733 0.000000 3 P 2.478731 4.959216 0.000000 4 C 2.106181 3.237195 3.270000 0.000000 5 C 2.107376 3.270266 3.270257 2.927220 0.000000 6 C 2.106265 3.277282 3.231004 4.210906 2.950701 7 C 2.108963 3.240747 3.237594 3.036956 4.216333 8 O 3.300687 4.110102 4.106943 3.989511 5.408028 9 O 3.297974 4.106064 4.147097 1.192096 3.833161 10 O 3.302430 4.149223 4.149906 3.853567 1.195056 11 O 3.297162 4.154633 4.098534 5.400518 3.856817 12 Cl 4.209420 2.409595 6.487559 4.135736 3.834817 13 Cl 4.216865 2.408784 6.469814 4.230199 5.481398 14 Cl 4.251413 2.409663 6.529123 5.572942 4.749990 15 Cl 4.248738 6.527397 2.408964 3.733398 4.750769 16 Cl 4.209752 6.490315 2.410591 5.162197 3.834456 17 Cl 4.213689 6.468539 2.408322 5.206262 5.477585 6 7 8 9 10 6 C 0.000000 7 C 3.004032 0.000000 8 O 3.936451 1.191769 0.000000 9 O 5.401585 3.999683 4.786435 0.000000 10 O 3.883759 5.411388 6.603080 4.559634 0.000000 11 O 1.191333 3.963392 4.721228 6.590314 4.594105 12 Cl 5.182347 5.444580 6.351613 4.535634 4.115688 13 Cl 5.197662 3.796960 4.059082 4.692267 6.398624 14 Cl 3.743499 4.737678 5.366113 6.506230 5.390965 15 Cl 5.567251 4.738378 5.378316 3.942948 5.391656 16 Cl 4.148886 5.442330 6.344050 5.958764 4.116099 17 Cl 4.200808 3.791221 4.045845 6.037136 6.395396 11 12 13 14 15 11 O 0.000000 12 Cl 5.983546 0.000000 13 Cl 6.025668 3.625052 0.000000 14 Cl 3.955693 3.634986 3.627526 0.000000 15 Cl 6.499070 7.643512 7.641348 8.500100 0.000000 16 Cl 4.551222 7.639403 8.426068 7.649753 3.631511 17 Cl 4.654636 8.422579 7.571064 7.639298 3.633298 16 17 16 Cl 0.000000 17 Cl 3.622652 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000041 0.005048 0.003734 2 15 0 -2.480512 -0.024660 0.000034 3 15 0 2.478560 0.000443 -0.028387 4 6 0 -0.038514 1.542022 -1.435787 5 6 0 0.000010 1.498205 1.490851 6 6 0 0.045496 -1.451959 1.524068 7 6 0 0.000190 -1.494375 -1.479322 8 8 0 0.000332 -2.350753 -2.308134 9 8 0 -0.060181 2.434589 -2.225691 10 8 0 -0.000037 2.346414 2.332694 11 8 0 0.070917 -2.246468 2.411414 12 17 0 -3.666501 2.014176 0.492707 13 17 0 -3.645016 -0.586818 -2.032242 14 17 0 -3.697640 -1.483359 1.482354 15 17 0 3.693762 1.473697 -1.496689 16 17 0 3.669243 0.510378 2.004637 17 17 0 3.640047 -2.038803 -0.569160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2760395 0.1228112 0.1224889 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.8854056149 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521799200 A.U. after 14 cycles Convg = 0.2136D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.002571854 0.000220844 -0.000192800 2 15 0.000277503 -0.000008510 0.001761556 3 15 0.000491899 0.000001050 -0.002001433 4 6 -0.002355402 0.000399040 0.000532626 5 6 0.006443584 0.000126818 0.000016695 6 6 -0.001038866 0.001100411 0.000019404 7 6 0.000400815 0.000262092 0.000095585 8 8 -0.000788663 0.000089251 -0.000006111 9 8 0.000120640 0.000334393 -0.000151634 10 8 -0.006195367 -0.000570503 -0.000006729 11 8 0.000083670 -0.002049331 0.000021378 12 17 -0.000796245 -0.000556412 -0.000437058 13 17 0.000969630 -0.000434637 -0.000600575 14 17 -0.000111623 0.001116550 -0.000615903 15 17 0.000020664 -0.001077450 0.000540323 16 17 -0.000903478 0.000389585 0.000472515 17 17 0.000809387 0.000656808 0.000552162 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443584 RMS 0.001509303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006221486 RMS 0.000815589 Search for a local minimum. Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 14 15 Trust test= 3.38D+00 RLast= 3.08D+00 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.097 Quartic linear search produced a step of 0.19463. Iteration 1 RMS(Cart)= 0.00062206 RMS(Int)= 0.04280049 Iteration 2 RMS(Cart)= 0.00015290 RMS(Int)= 0.02759683 Iteration 3 RMS(Cart)= 0.00007261 RMS(Int)= 0.01252432 Iteration 4 RMS(Cart)= 0.00004623 RMS(Int)= 0.00114209 Iteration 5 RMS(Cart)= 0.00009549 RMS(Int)= 0.00004947 Iteration 6 RMS(Cart)= 0.00000475 RMS(Int)= 0.00004678 Iteration 7 RMS(Cart)= 0.00000296 RMS(Int)= 0.00004557 Iteration 8 RMS(Cart)= 0.00000226 RMS(Int)= 0.00004470 Iteration 9 RMS(Cart)= 0.00000196 RMS(Int)= 0.00004396 Iteration 10 RMS(Cart)= 0.00000177 RMS(Int)= 0.00004330 Iteration 11 RMS(Cart)= 0.00000162 RMS(Int)= 0.00004269 Iteration 12 RMS(Cart)= 0.00000151 RMS(Int)= 0.00004213 Iteration 13 RMS(Cart)= 0.00000143 RMS(Int)= 0.00004160 Iteration 14 RMS(Cart)= 0.00000136 RMS(Int)= 0.00004110 Iteration 15 RMS(Cart)= 0.00000130 RMS(Int)= 0.00004062 Iteration 16 RMS(Cart)= 0.00000125 RMS(Int)= 0.00004016 Iteration 17 RMS(Cart)= 0.00000121 RMS(Int)= 0.00003971 Iteration 18 RMS(Cart)= 0.00000117 RMS(Int)= 0.00003928 Iteration 19 RMS(Cart)= 0.00000114 RMS(Int)= 0.00003885 Iteration 20 RMS(Cart)= 0.00000112 RMS(Int)= 0.00003844 Iteration 21 RMS(Cart)= 0.00000109 RMS(Int)= 0.00003803 Iteration 22 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003764 Iteration 23 RMS(Cart)= 0.00000105 RMS(Int)= 0.00003724 Iteration 24 RMS(Cart)= 0.00000104 RMS(Int)= 0.00003686 Iteration 25 RMS(Cart)= 0.00000103 RMS(Int)= 0.00003648 Iteration 26 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003610 Iteration 27 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003573 Iteration 28 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68791 0.00010 0.00013 0.00000 0.00014 4.68805 R2 4.68412 0.00043 -0.00005 0.00000 -0.00005 4.68407 R3 3.98011 0.00087 0.00000 0.00000 0.00001 3.98011 R4 3.98236 0.00020 -0.00001 0.00000 -0.00008 3.98229 R5 3.98026 0.00083 0.00010 0.00000 0.00008 3.98034 R6 3.98536 0.00035 -0.00001 0.00000 -0.00003 3.98533 R7 4.55347 -0.00106 -0.00023 0.00000 -0.00022 4.55325 R8 4.55194 -0.00122 -0.00030 0.00000 -0.00030 4.55164 R9 4.55360 -0.00128 -0.00027 0.00000 -0.00027 4.55333 R10 4.55228 -0.00120 -0.00031 0.00000 -0.00031 4.55198 R11 4.55536 -0.00109 -0.00024 0.00000 -0.00024 4.55511 R12 4.55107 -0.00118 -0.00026 0.00000 -0.00026 4.55081 R13 2.25273 0.00033 0.00010 0.00000 0.00011 2.25285 R14 2.25833 -0.00622 -0.00037 0.00000 -0.00012 2.25821 R15 2.25129 0.00204 0.00003 0.00000 0.00002 2.25131 R16 2.25212 0.00077 0.00002 0.00000 0.00002 2.25214 A1 1.56021 -0.00027 0.00000 0.00000 -0.00007 1.56014 A2 1.58032 -0.00017 -0.00016 0.00000 -0.00020 1.58012 A3 1.58517 0.00000 0.00008 0.00000 0.00009 1.58526 A4 1.56130 0.00015 0.00024 0.00000 0.00022 1.56153 A5 1.58160 0.00024 0.00004 0.00000 0.00002 1.58162 A6 1.58127 -0.00024 -0.00016 0.00000 -0.00014 1.58113 A7 1.55729 -0.00001 -0.00016 0.00000 -0.00009 1.55720 A8 1.56029 0.00026 0.00007 0.00000 0.00012 1.56041 A9 1.53605 0.00103 0.00051 0.00000 0.00053 1.53657 A10 1.60901 -0.00103 -0.00111 0.00000 -0.00109 1.60792 A11 1.55156 0.00029 0.00068 0.00000 0.00065 1.55221 A12 1.58657 -0.00028 -0.00007 0.00000 -0.00009 1.58648 A13 2.07341 0.00027 0.00012 0.00000 0.00011 2.07353 A14 2.07997 -0.00013 -0.00006 0.00000 -0.00007 2.07991 A15 2.10761 0.00006 0.00010 0.00000 0.00011 2.10772 A16 1.70321 -0.00010 -0.00006 0.00000 -0.00005 1.70316 A17 1.70906 -0.00015 -0.00009 0.00000 -0.00009 1.70897 A18 1.70474 -0.00002 -0.00005 0.00000 -0.00006 1.70467 A19 2.10734 0.00017 0.00004 0.00000 0.00003 2.10737 A20 2.07439 0.00020 0.00022 0.00000 0.00022 2.07461 A21 2.07913 -0.00007 -0.00011 0.00000 -0.00010 2.07903 A22 1.70672 -0.00014 0.00006 0.00000 0.00007 1.70679 A23 1.70893 -0.00016 -0.00018 0.00000 -0.00018 1.70876 A24 1.70145 -0.00008 -0.00008 0.00000 -0.00009 1.70136 A25 3.11338 -0.00015 0.00051 0.00000 0.00052 3.11390 A26 3.13985 0.00003 0.00021 0.00000 0.00028 3.14013 A27 3.10772 0.00036 0.00066 0.00000 0.00064 3.10836 A28 3.13072 0.00039 0.00038 0.00000 0.00040 3.13112 A29 3.16160 -0.00041 -0.00032 0.00000 -0.00034 3.16126 A30 3.19555 -0.00131 -0.00119 0.00000 -0.00118 3.19437 A31 3.14505 -0.00001 -0.00061 0.00000 -0.00056 3.14449 D1 -0.98888 -0.00080 -0.00060 0.00000 -0.00060 -0.98947 D2 1.08193 -0.00081 -0.00063 0.00000 -0.00062 1.08131 D3 -3.09503 -0.00091 -0.00068 0.00000 -0.00068 -3.09571 D4 0.54707 0.00023 -0.00009 0.00000 -0.00007 0.54700 D5 2.61787 0.00021 -0.00012 0.00000 -0.00009 2.61778 D6 -1.55909 0.00012 -0.00017 0.00000 -0.00015 -1.55924 D7 2.09876 0.00052 0.00059 0.00000 0.00058 2.09934 D8 -2.11362 0.00050 0.00056 0.00000 0.00056 -2.11306 D9 -0.00739 0.00041 0.00051 0.00000 0.00050 -0.00689 D10 -2.59799 0.00023 0.00052 0.00000 0.00049 -2.59750 D11 -0.52718 0.00022 0.00049 0.00000 0.00047 -0.52671 D12 1.57904 0.00012 0.00044 0.00000 0.00041 1.57945 D13 -1.01672 0.00001 0.00001 0.00000 0.00003 -1.01669 D14 1.09530 -0.00002 0.00024 0.00000 0.00023 1.09554 D15 -3.11942 -0.00002 0.00020 0.00000 0.00023 -3.11919 D16 1.05372 0.00000 0.00001 0.00000 -0.00001 1.05371 D17 -3.11744 -0.00004 0.00024 0.00000 0.00020 -3.11724 D18 -1.04897 -0.00003 0.00020 0.00000 0.00019 -1.04878 D19 -3.13183 0.00008 0.00008 0.00000 0.00009 -3.13174 D20 -1.01981 0.00005 0.00031 0.00000 0.00030 -1.01951 D21 1.04866 0.00005 0.00027 0.00000 0.00029 1.04895 D22 -0.02469 0.00075 0.00057 0.00000 0.00057 -0.02413 D23 2.07862 0.00090 0.00092 0.00000 0.00092 2.07954 D24 -2.13623 0.00090 0.00092 0.00000 0.00091 -2.13532 D25 -1.56085 -0.00028 0.00006 0.00000 0.00004 -1.56081 D26 0.54246 -0.00013 0.00042 0.00000 0.00040 0.54286 D27 2.61080 -0.00013 0.00041 0.00000 0.00038 2.61118 D28 -3.11226 -0.00057 -0.00062 0.00000 -0.00061 -3.11288 D29 -1.00895 -0.00043 -0.00026 0.00000 -0.00026 -1.00921 D30 1.05938 -0.00042 -0.00027 0.00000 -0.00027 1.05911 D31 1.58421 -0.00028 -0.00055 0.00000 -0.00052 1.58369 D32 -2.59567 -0.00014 -0.00019 0.00000 -0.00016 -2.59583 D33 -0.52734 -0.00014 -0.00020 0.00000 -0.00018 -0.52751 D34 1.58442 -0.00014 -0.00016 0.00000 -0.00017 1.58425 D35 -1.57718 0.00026 0.00015 0.00000 0.00017 -1.57701 D36 0.00373 0.00003 0.00000 0.00000 0.00003 0.00376 D37 -3.13787 0.00001 0.00009 0.00000 0.00006 -3.13781 D38 0.00818 -0.00029 0.00016 0.00000 0.00014 0.00832 D39 -1.56417 0.00007 0.00067 0.00000 0.00071 -1.56346 D40 1.57694 0.00006 0.00073 0.00000 0.00069 1.57763 D41 -0.00430 -0.00019 0.00068 0.00000 0.00066 -0.00364 D42 3.13403 0.00006 0.00058 0.00000 0.00061 3.13464 D43 2.78207 0.00000 -0.59999 0.00000 -0.60002 2.18205 D44 -1.57369 0.00022 0.00022 0.00000 0.00023 -1.57346 D45 1.58789 -0.00019 -0.00010 0.00000 -0.00011 1.58778 D46 0.00635 0.00006 0.00007 0.00000 0.00004 0.00640 D47 -3.13522 0.00008 -0.00003 0.00000 0.00001 -3.13521 D48 -1.56793 -0.00007 0.00004 0.00000 0.00000 -1.56793 D49 1.57421 -0.00007 -0.00004 0.00000 0.00001 1.57422 D50 -3.12777 0.00019 0.00001 0.00000 0.00005 -3.12772 D51 0.01710 -0.00006 0.00012 0.00000 0.00009 0.01719 Item Value Threshold Converged? Maximum Force 0.006221 0.002500 NO RMS Force 0.000816 0.001667 YES Maximum Displacement 0.005225 0.010000 YES RMS Displacement 0.000878 0.006667 YES Predicted change in Energy=-1.223583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.313609 0.556529 0.000430 2 15 0 -0.335585 0.545026 2.481114 3 15 0 -0.340273 0.564598 -2.478116 4 6 0 -0.443087 2.658501 0.031473 5 6 0 1.784074 0.757992 0.000295 6 6 0 -0.073353 -1.535685 -0.037613 7 6 0 -2.412303 0.348823 0.000426 8 8 0 -3.596993 0.219033 0.000412 9 8 0 -0.483398 3.849847 0.048894 10 8 0 2.973424 0.873974 0.000238 11 8 0 0.101788 -2.713894 -0.058855 12 17 0 1.344098 1.805100 3.662830 13 17 0 -2.259301 1.412692 3.642121 14 17 0 -0.124756 -1.519233 3.705926 15 17 0 -0.530845 2.631261 -3.700782 16 17 0 1.550555 -0.344239 -3.665177 17 17 0 -2.057449 -0.664554 -3.635628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.480808 0.000000 3 P 2.478703 4.959271 0.000000 4 C 2.106185 3.237140 3.270021 0.000000 5 C 2.107336 3.269981 3.269981 2.927995 0.000000 6 C 2.106307 3.277516 3.230865 4.211018 2.951682 7 C 2.108947 3.241152 3.237751 3.035356 4.216278 8 O 3.300684 4.110589 4.107157 3.987367 5.407991 9 O 3.298048 4.106018 4.147183 1.192155 3.834496 10 O 3.302326 4.148794 4.149523 3.854615 1.194991 11 O 3.297231 4.154912 4.098384 5.400710 3.858442 12 Cl 4.209524 2.409476 6.487462 4.136312 3.834602 13 Cl 4.216710 2.408623 6.469871 4.229356 5.480913 14 Cl 4.251488 2.409518 6.529255 5.572827 4.749851 15 Cl 4.248609 6.527353 2.408802 3.733386 4.750364 16 Cl 4.209890 6.490394 2.410463 5.162972 3.834727 17 Cl 4.213424 6.468573 2.408182 5.205429 5.477306 6 7 8 9 10 6 C 0.000000 7 C 3.003914 0.000000 8 O 3.936563 1.191779 0.000000 9 O 5.401813 3.997524 4.783266 0.000000 10 O 3.884680 5.411269 6.602979 4.561557 0.000000 11 O 1.191344 3.962877 4.720864 6.590656 4.595930 12 Cl 5.182981 5.444676 6.351637 4.536658 4.115371 13 Cl 5.197282 3.796995 4.059099 4.690931 6.398042 14 Cl 3.743928 4.738484 5.367386 6.506115 5.390574 15 Cl 5.567005 4.737968 5.377634 3.943003 5.391243 16 Cl 4.149198 5.442538 6.344374 5.960004 4.116293 17 Cl 4.200145 3.791272 4.046197 6.035989 6.395019 11 12 13 14 15 11 O 0.000000 12 Cl 5.984611 0.000000 13 Cl 6.025004 3.624762 0.000000 14 Cl 3.956275 3.634636 3.627194 0.000000 15 Cl 6.498810 7.643345 7.641380 8.500049 0.000000 16 Cl 4.551895 7.639500 8.426056 7.649865 3.631404 17 Cl 4.653537 8.422423 7.571085 7.639646 3.632790 16 17 16 Cl 0.000000 17 Cl 3.622316 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000061 0.004954 0.003861 2 15 0 -2.480569 -0.024537 0.000293 3 15 0 2.478557 0.000899 -0.027957 4 6 0 -0.038643 1.546371 -1.430904 5 6 0 -0.000120 1.492689 1.496346 6 6 0 0.045753 -1.458558 1.517987 7 6 0 0.000405 -1.488244 -1.485438 8 8 0 0.000656 -2.340827 -2.318169 9 8 0 -0.060400 2.441012 -2.218545 10 8 0 -0.000249 2.337565 2.341442 11 8 0 0.071309 -2.257417 2.401430 12 17 0 -3.666521 2.012336 0.500534 13 17 0 -3.645100 -0.579031 -2.033882 14 17 0 -3.697831 -1.488526 1.477040 15 17 0 3.693669 1.479603 -1.490578 16 17 0 3.669286 0.502774 2.006893 17 17 0 3.640187 -2.035962 -0.576737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2760648 0.1228055 0.1224930 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.8890859969 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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) 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521811404 A.U. after 11 cycles Convg = 0.7026D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.002492490 0.000283533 -0.000189694 2 15 0.000271694 -0.000018240 0.001718661 3 15 0.000486687 -0.000004025 -0.001968482 4 6 -0.002303296 0.000520360 0.000534100 5 6 0.006318029 0.000070772 0.000018813 6 6 -0.001004333 0.001092313 0.000027370 7 6 0.000384306 0.000223563 0.000098450 8 8 -0.000767823 0.000093302 -0.000006788 9 8 0.000118591 0.000203928 -0.000153828 10 8 -0.006054543 -0.000538128 -0.000007501 11 8 0.000078237 -0.002025514 0.000021748 12 17 -0.000778111 -0.000544158 -0.000431837 13 17 0.000942513 -0.000418704 -0.000586027 14 17 -0.000106262 0.001089262 -0.000606317 15 17 0.000022886 -0.001047449 0.000527156 16 17 -0.000884007 0.000383765 0.000466626 17 17 0.000782941 0.000635420 0.000537551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006318029 RMS 0.001477179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006078187 RMS 0.000797168 Search for a local minimum. Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.00091158 RMS(Int)= 0.04069170 Iteration 2 RMS(Cart)= 0.00009175 RMS(Int)= 0.02156441 Iteration 3 RMS(Cart)= 0.00006405 RMS(Int)= 0.00303011 Iteration 4 RMS(Cart)= 0.00005660 RMS(Int)= 0.00002792 Iteration 5 RMS(Cart)= 0.00001006 RMS(Int)= 0.00002307 Iteration 6 RMS(Cart)= 0.00000781 RMS(Int)= 0.00001978 Iteration 7 RMS(Cart)= 0.00000699 RMS(Int)= 0.00001700 Iteration 8 RMS(Cart)= 0.00000675 RMS(Int)= 0.00001440 Iteration 9 RMS(Cart)= 0.00000704 RMS(Int)= 0.00001177 Iteration 10 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000889 Iteration 11 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000576 Iteration 12 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000180 Iteration 13 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68805 0.00009 0.00014 0.00000 0.00014 4.68819 R2 4.68407 0.00043 -0.00005 0.00000 -0.00005 4.68402 R3 3.98011 0.00086 0.00001 0.00000 0.00001 3.98012 R4 3.98229 0.00022 -0.00008 0.00000 -0.00008 3.98221 R5 3.98034 0.00082 0.00008 0.00000 0.00008 3.98042 R6 3.98533 0.00035 -0.00003 0.00000 -0.00003 3.98530 R7 4.55325 -0.00104 -0.00022 0.00000 -0.00022 4.55302 R8 4.55164 -0.00119 -0.00030 0.00000 -0.00030 4.55133 R9 4.55333 -0.00125 -0.00027 0.00000 -0.00027 4.55305 R10 4.55198 -0.00117 -0.00031 0.00000 -0.00031 4.55167 R11 4.55511 -0.00107 -0.00024 0.00000 -0.00024 4.55487 R12 4.55081 -0.00114 -0.00026 0.00000 -0.00026 4.55054 R13 2.25285 0.00020 0.00011 0.00000 0.00011 2.25296 R14 2.25821 -0.00608 -0.00012 0.00000 -0.00012 2.25808 R15 2.25131 0.00201 0.00002 0.00000 0.00002 2.25133 R16 2.25214 0.00075 0.00002 0.00000 0.00002 2.25216 A1 1.56014 -0.00026 -0.00007 0.00000 -0.00007 1.56007 A2 1.58012 -0.00019 -0.00020 0.00000 -0.00020 1.57992 A3 1.58526 -0.00001 0.00009 0.00000 0.00009 1.58536 A4 1.56153 0.00012 0.00022 0.00000 0.00022 1.56175 A5 1.58162 0.00024 0.00002 0.00000 0.00003 1.58165 A6 1.58113 -0.00021 -0.00014 0.00000 -0.00014 1.58099 A7 1.55720 -0.00001 -0.00009 0.00000 -0.00009 1.55711 A8 1.56041 0.00028 0.00012 0.00000 0.00012 1.56053 A9 1.53657 0.00102 0.00053 0.00000 0.00053 1.53710 A10 1.60792 -0.00100 -0.00109 0.00000 -0.00109 1.60683 A11 1.55221 0.00027 0.00065 0.00000 0.00065 1.55286 A12 1.58648 -0.00029 -0.00009 0.00000 -0.00009 1.58639 A13 2.07353 0.00026 0.00011 0.00000 0.00011 2.07364 A14 2.07991 -0.00013 -0.00007 0.00000 -0.00007 2.07984 A15 2.10772 0.00005 0.00011 0.00000 0.00011 2.10783 A16 1.70316 -0.00009 -0.00005 0.00000 -0.00005 1.70311 A17 1.70897 -0.00014 -0.00009 0.00000 -0.00009 1.70887 A18 1.70467 -0.00001 -0.00006 0.00000 -0.00006 1.70461 A19 2.10737 0.00016 0.00003 0.00000 0.00003 2.10740 A20 2.07461 0.00018 0.00022 0.00000 0.00022 2.07482 A21 2.07903 -0.00008 -0.00010 0.00000 -0.00010 2.07893 A22 1.70679 -0.00013 0.00007 0.00000 0.00007 1.70686 A23 1.70876 -0.00015 -0.00018 0.00000 -0.00018 1.70858 A24 1.70136 -0.00007 -0.00009 0.00000 -0.00009 1.70127 A25 3.11390 -0.00013 0.00052 0.00000 0.00051 3.11441 A26 3.14013 0.00002 0.00028 0.00000 0.00029 3.14042 A27 3.10836 0.00035 0.00064 0.00000 0.00064 3.10900 A28 3.13112 0.00040 0.00040 0.00000 0.00040 3.13152 A29 3.16126 -0.00040 -0.00034 0.00000 -0.00034 3.16092 A30 3.19437 -0.00128 -0.00118 0.00000 -0.00118 3.19319 A31 3.14449 0.00002 -0.00056 0.00000 -0.00056 3.14394 D1 -0.98947 -0.00078 -0.00060 0.00000 -0.00060 -0.99007 D2 1.08131 -0.00080 -0.00062 0.00000 -0.00062 1.08068 D3 -3.09571 -0.00089 -0.00068 0.00000 -0.00068 -3.09639 D4 0.54700 0.00023 -0.00007 0.00000 -0.00007 0.54693 D5 2.61778 0.00022 -0.00009 0.00000 -0.00009 2.61769 D6 -1.55924 0.00013 -0.00015 0.00000 -0.00015 -1.55938 D7 2.09934 0.00050 0.00058 0.00000 0.00058 2.09993 D8 -2.11306 0.00049 0.00056 0.00000 0.00056 -2.11251 D9 -0.00689 0.00040 0.00050 0.00000 0.00050 -0.00639 D10 -2.59750 0.00022 0.00049 0.00000 0.00049 -2.59700 D11 -0.52671 0.00020 0.00047 0.00000 0.00047 -0.52625 D12 1.57945 0.00011 0.00041 0.00000 0.00041 1.57987 D13 -1.01669 0.00001 0.00003 0.00000 0.00003 -1.01666 D14 1.09554 -0.00002 0.00023 0.00000 0.00023 1.09577 D15 -3.11919 -0.00002 0.00023 0.00000 0.00023 -3.11896 D16 1.05371 0.00000 -0.00001 0.00000 -0.00001 1.05371 D17 -3.11724 -0.00003 0.00020 0.00000 0.00020 -3.11704 D18 -1.04878 -0.00003 0.00019 0.00000 0.00019 -1.04859 D19 -3.13174 0.00008 0.00009 0.00000 0.00009 -3.13165 D20 -1.01951 0.00005 0.00030 0.00000 0.00030 -1.01921 D21 1.04895 0.00005 0.00029 0.00000 0.00029 1.04924 D22 -0.02413 0.00073 0.00057 0.00000 0.00057 -0.02356 D23 2.07954 0.00087 0.00092 0.00000 0.00092 2.08047 D24 -2.13532 0.00088 0.00091 0.00000 0.00091 -2.13441 D25 -1.56081 -0.00028 0.00004 0.00000 0.00004 -1.56077 D26 0.54286 -0.00014 0.00040 0.00000 0.00040 0.54326 D27 2.61118 -0.00014 0.00038 0.00000 0.00038 2.61156 D28 -3.11288 -0.00056 -0.00061 0.00000 -0.00061 -3.11349 D29 -1.00921 -0.00042 -0.00026 0.00000 -0.00026 -1.00946 D30 1.05911 -0.00041 -0.00027 0.00000 -0.00027 1.05884 D31 1.58369 -0.00027 -0.00052 0.00000 -0.00052 1.58317 D32 -2.59583 -0.00013 -0.00016 0.00000 -0.00016 -2.59599 D33 -0.52751 -0.00012 -0.00018 0.00000 -0.00018 -0.52769 D34 1.58425 -0.00014 -0.00017 0.00000 -0.00017 1.58408 D35 -1.57701 0.00026 0.00017 0.00000 0.00017 -1.57684 D36 0.00376 0.00005 0.00003 0.00000 0.00003 0.00379 D37 -3.13781 -0.00002 0.00006 0.00000 0.00006 -3.13775 D38 0.00832 -0.00029 0.00014 0.00000 0.00014 0.00846 D39 -1.56346 0.00006 0.00071 0.00000 0.00071 -1.56274 D40 1.57763 0.00007 0.00069 0.00000 0.00069 1.57833 D41 -0.00364 -0.00019 0.00066 0.00000 0.00065 -0.00299 D42 3.13464 0.00006 0.00061 0.00000 0.00061 3.13525 D43 2.18205 0.00000 -0.59999 0.00000 -0.59999 1.58206 D44 -1.57346 0.00022 0.00023 0.00000 0.00023 -1.57323 D45 1.58778 -0.00018 -0.00011 0.00000 -0.00011 1.58767 D46 0.00640 0.00003 0.00004 0.00000 0.00004 0.00644 D47 -3.13521 0.00010 0.00001 0.00000 0.00001 -3.13520 D48 -1.56793 -0.00006 0.00000 0.00000 0.00000 -1.56794 D49 1.57422 -0.00007 0.00001 0.00000 0.00001 1.57423 D50 -3.12772 0.00019 0.00005 0.00000 0.00005 -3.12767 D51 0.01719 -0.00007 0.00009 0.00000 0.00009 0.01728 Item Value Threshold Converged? Maximum Force 0.006078 0.002500 NO RMS Force 0.000797 0.001667 YES Maximum Displacement 0.005226 0.010000 YES RMS Displacement 0.000878 0.006667 YES Predicted change in Energy=-1.186506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.313318 0.556342 0.000426 2 15 0 -0.334915 0.544924 2.481188 3 15 0 -0.339524 0.564454 -2.478097 4 6 0 -0.444354 2.658220 0.031550 5 6 0 1.784283 0.758246 0.000381 6 6 0 -0.073973 -1.536016 -0.037789 7 6 0 -2.412066 0.349365 0.000281 8 8 0 -3.596864 0.220456 0.000190 9 8 0 -0.486164 3.849574 0.049022 10 8 0 2.973578 0.874128 0.000372 11 8 0 0.099903 -2.714421 -0.059130 12 17 0 1.344572 1.805145 3.662783 13 17 0 -2.258498 1.412376 3.642240 14 17 0 -0.123792 -1.519018 3.706197 15 17 0 -0.530212 2.630933 -3.700737 16 17 0 1.551020 -0.344554 -3.665219 17 17 0 -2.056690 -0.664383 -3.635670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.480882 0.000000 3 P 2.478675 4.959326 0.000000 4 C 2.106189 3.237085 3.270042 0.000000 5 C 2.107296 3.269695 3.269705 2.928771 0.000000 6 C 2.106350 3.277750 3.230727 4.211129 2.952662 7 C 2.108930 3.241558 3.237909 3.033757 4.216223 8 O 3.300681 4.111075 4.107371 3.985222 5.407953 9 O 3.298123 4.105973 4.147270 1.192215 3.835831 10 O 3.302222 4.148366 4.149139 3.855673 1.194927 11 O 3.297300 4.155190 4.098234 5.400899 3.860064 12 Cl 4.209628 2.409357 6.487365 4.136888 3.834388 13 Cl 4.216555 2.408462 6.469927 4.228514 5.480429 14 Cl 4.251562 2.409373 6.529387 5.572711 4.749712 15 Cl 4.248479 6.527310 2.408639 3.733375 4.749960 16 Cl 4.210027 6.490473 2.410335 5.163747 3.834998 17 Cl 4.213159 6.468607 2.408043 5.204596 5.477026 6 7 8 9 10 6 C 0.000000 7 C 3.003796 0.000000 8 O 3.936673 1.191790 0.000000 9 O 5.402038 3.995364 4.780098 0.000000 10 O 3.885591 5.411150 6.602877 4.563491 0.000000 11 O 1.191355 3.962361 4.720498 6.590993 4.597743 12 Cl 5.183614 5.444772 6.351662 4.537681 4.115058 13 Cl 5.196901 3.797030 4.059116 4.689596 6.397463 14 Cl 3.744356 4.739289 5.368658 6.505999 5.390176 15 Cl 5.566759 4.737559 5.376952 3.943060 5.390836 16 Cl 4.149510 5.442745 6.344696 5.961243 4.116481 17 Cl 4.199483 3.791322 4.046548 6.034842 6.394639 11 12 13 14 15 11 O 0.000000 12 Cl 5.985675 0.000000 13 Cl 6.024338 3.624473 0.000000 14 Cl 3.956857 3.634287 3.626862 0.000000 15 Cl 6.498550 7.643178 7.641412 8.499997 0.000000 16 Cl 4.552570 7.639597 8.426043 7.649977 3.631296 17 Cl 4.652439 8.422266 7.571105 7.639994 3.632282 16 17 16 Cl 0.000000 17 Cl 3.621979 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000082 0.004858 0.003988 2 15 0 -2.480625 -0.024416 0.000547 3 15 0 2.478554 0.001356 -0.027525 4 6 0 -0.038772 1.550988 -1.425699 5 6 0 -0.000250 1.486853 1.502116 6 6 0 0.046009 -1.465431 1.511585 7 6 0 0.000620 -1.481792 -1.491824 8 8 0 0.000979 -2.330395 -2.328624 9 8 0 -0.060619 2.447855 -2.210892 10 8 0 -0.000459 2.328203 2.350634 11 8 0 0.071701 -2.268797 2.390942 12 17 0 -3.666542 2.010364 0.508753 13 17 0 -3.645185 -0.570834 -2.035606 14 17 0 -3.698023 -1.493968 1.471410 15 17 0 3.693576 1.485781 -1.484148 16 17 0 3.669329 0.494761 2.009218 17 17 0 3.640326 -2.032975 -0.584707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2760900 0.1227999 0.1224972 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.8928313311 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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) 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521823183 A.U. after 11 cycles Convg = 0.7127D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.002412987 0.000346556 -0.000186506 2 15 0.000265598 -0.000028068 0.001675783 3 15 0.000481444 -0.000008967 -0.001935455 4 6 -0.002251509 0.000641703 0.000535552 5 6 0.006192620 0.000013897 0.000020940 6 6 -0.000969934 0.001084367 0.000035219 7 6 0.000367743 0.000184931 0.000101227 8 8 -0.000746921 0.000097257 -0.000007461 9 8 0.000116881 0.000073568 -0.000155995 10 8 -0.005913766 -0.000505224 -0.000008234 11 8 0.000073021 -0.002001832 0.000022142 12 17 -0.000759798 -0.000531911 -0.000426598 13 17 0.000915416 -0.000402676 -0.000571412 14 17 -0.000100829 0.001061983 -0.000596706 15 17 0.000025080 -0.001017429 0.000513961 16 17 -0.000864413 0.000377903 0.000460685 17 17 0.000756381 0.000613943 0.000522857 ------------------------------------------------------------------- Cartesian Forces: Max 0.006192620 RMS 0.001445675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005934887 RMS 0.000779011 Search for a local minimum. Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.00086356 RMS(Int)= 0.04588570 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.04409697 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.04219775 Iteration 4 RMS(Cart)= 0.00000966 RMS(Int)= 0.04013906 Iteration 5 RMS(Cart)= 0.00000767 RMS(Int)= 0.03785059 Iteration 6 RMS(Cart)= 0.00000797 RMS(Int)= 0.03523458 Iteration 7 RMS(Cart)= 0.00000815 RMS(Int)= 0.03216290 Iteration 8 RMS(Cart)= 0.00000920 RMS(Int)= 0.02847944 Iteration 9 RMS(Cart)= 0.00001555 RMS(Int)= 0.02400899 Iteration 10 RMS(Cart)= 0.00001530 RMS(Int)= 0.01856836 Iteration 11 RMS(Cart)= 0.00001871 RMS(Int)= 0.01122754 Iteration 12 RMS(Cart)= 0.00003005 RMS(Int)= 0.00233524 Iteration 13 RMS(Cart)= 0.00003369 RMS(Int)= 0.00002865 Iteration 14 RMS(Cart)= 0.00000343 RMS(Int)= 0.00002489 Iteration 15 RMS(Cart)= 0.00000228 RMS(Int)= 0.00002332 Iteration 16 RMS(Cart)= 0.00000188 RMS(Int)= 0.00002226 Iteration 17 RMS(Cart)= 0.00000165 RMS(Int)= 0.00002144 Iteration 18 RMS(Cart)= 0.00000152 RMS(Int)= 0.00002075 Iteration 19 RMS(Cart)= 0.00000142 RMS(Int)= 0.00002014 Iteration 20 RMS(Cart)= 0.00000131 RMS(Int)= 0.00001960 Iteration 21 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001911 Iteration 22 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001866 Iteration 23 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001824 Iteration 24 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001784 Iteration 25 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68819 0.00008 0.00014 0.00000 0.00014 4.68833 R2 4.68402 0.00043 -0.00005 0.00000 -0.00005 4.68396 R3 3.98012 0.00085 0.00001 0.00000 0.00002 3.98014 R4 3.98221 0.00023 -0.00008 0.00000 -0.00007 3.98214 R5 3.98042 0.00081 0.00008 0.00000 0.00007 3.98049 R6 3.98530 0.00035 -0.00003 0.00000 -0.00001 3.98528 R7 4.55302 -0.00102 -0.00022 0.00000 -0.00022 4.55280 R8 4.55133 -0.00115 -0.00030 0.00000 -0.00030 4.55103 R9 4.55305 -0.00122 -0.00027 0.00000 -0.00028 4.55278 R10 4.55167 -0.00113 -0.00031 0.00000 -0.00030 4.55137 R11 4.55487 -0.00105 -0.00024 0.00000 -0.00024 4.55463 R12 4.55054 -0.00110 -0.00026 0.00000 -0.00027 4.55028 R13 2.25296 0.00007 0.00011 0.00000 0.00012 2.25308 R14 2.25808 -0.00593 -0.00012 0.00000 -0.00002 2.25807 R15 2.25133 0.00199 0.00002 0.00000 0.00002 2.25135 R16 2.25216 0.00073 0.00002 0.00000 0.00002 2.25217 A1 1.56007 -0.00025 -0.00007 0.00000 -0.00011 1.55996 A2 1.57992 -0.00020 -0.00020 0.00000 -0.00022 1.57970 A3 1.58536 -0.00002 0.00009 0.00000 0.00009 1.58545 A4 1.56175 0.00010 0.00022 0.00000 0.00019 1.56194 A5 1.58165 0.00024 0.00003 0.00000 0.00003 1.58168 A6 1.58099 -0.00019 -0.00014 0.00000 -0.00012 1.58086 A7 1.55711 -0.00001 -0.00009 0.00000 -0.00005 1.55706 A8 1.56053 0.00029 0.00012 0.00000 0.00015 1.56068 A9 1.53710 0.00100 0.00053 0.00000 0.00054 1.53764 A10 1.60683 -0.00097 -0.00109 0.00000 -0.00108 1.60575 A11 1.55286 0.00025 0.00065 0.00000 0.00064 1.55350 A12 1.58639 -0.00029 -0.00009 0.00000 -0.00010 1.58629 A13 2.07364 0.00025 0.00011 0.00000 0.00011 2.07375 A14 2.07984 -0.00013 -0.00007 0.00000 -0.00007 2.07977 A15 2.10783 0.00004 0.00011 0.00000 0.00012 2.10795 A16 1.70311 -0.00009 -0.00005 0.00000 -0.00004 1.70307 A17 1.70887 -0.00013 -0.00009 0.00000 -0.00010 1.70877 A18 1.70461 0.00000 -0.00006 0.00000 -0.00007 1.70454 A19 2.10740 0.00015 0.00003 0.00000 0.00002 2.10742 A20 2.07482 0.00017 0.00022 0.00000 0.00022 2.07504 A21 2.07893 -0.00008 -0.00010 0.00000 -0.00009 2.07884 A22 1.70686 -0.00013 0.00007 0.00000 0.00007 1.70694 A23 1.70858 -0.00014 -0.00018 0.00000 -0.00018 1.70840 A24 1.70127 -0.00006 -0.00009 0.00000 -0.00009 1.70118 A25 3.11441 -0.00011 0.00051 0.00000 0.00052 3.11494 A26 3.14042 -0.00002 0.00029 0.00000 0.00028 3.14070 A27 3.10900 0.00034 0.00064 0.00000 0.00062 3.10962 A28 3.13152 0.00040 0.00040 0.00000 0.00041 3.13192 A29 3.16092 -0.00039 -0.00034 0.00000 -0.00034 3.16057 A30 3.19319 -0.00125 -0.00118 0.00000 -0.00118 3.19201 A31 3.14394 0.00004 -0.00056 0.00000 -0.00054 3.14340 D1 -0.99007 -0.00076 -0.00060 0.00000 -0.00060 -0.99066 D2 1.08068 -0.00078 -0.00062 0.00000 -0.00062 1.08006 D3 -3.09639 -0.00086 -0.00068 0.00000 -0.00068 -3.09706 D4 0.54693 0.00024 -0.00007 0.00000 -0.00006 0.54688 D5 2.61769 0.00022 -0.00009 0.00000 -0.00008 2.61760 D6 -1.55938 0.00014 -0.00015 0.00000 -0.00014 -1.55952 D7 2.09993 0.00049 0.00058 0.00000 0.00058 2.10051 D8 -2.11251 0.00047 0.00056 0.00000 0.00056 -2.11195 D9 -0.00639 0.00039 0.00050 0.00000 0.00050 -0.00589 D10 -2.59700 0.00020 0.00049 0.00000 0.00048 -2.59652 D11 -0.52625 0.00018 0.00047 0.00000 0.00046 -0.52579 D12 1.57987 0.00010 0.00041 0.00000 0.00040 1.58027 D13 -1.01666 0.00001 0.00003 0.00000 0.00004 -1.01663 D14 1.09577 -0.00002 0.00023 0.00000 0.00023 1.09601 D15 -3.11896 -0.00002 0.00023 0.00000 0.00025 -3.11871 D16 1.05371 0.00000 -0.00001 0.00000 -0.00001 1.05369 D17 -3.11704 -0.00003 0.00020 0.00000 0.00018 -3.11686 D18 -1.04859 -0.00003 0.00019 0.00000 0.00019 -1.04839 D19 -3.13165 0.00008 0.00009 0.00000 0.00010 -3.13155 D20 -1.01921 0.00005 0.00030 0.00000 0.00029 -1.01892 D21 1.04924 0.00005 0.00029 0.00000 0.00030 1.04954 D22 -0.02356 0.00072 0.00057 0.00000 0.00057 -0.02299 D23 2.08047 0.00085 0.00092 0.00000 0.00092 2.08139 D24 -2.13441 0.00086 0.00091 0.00000 0.00091 -2.13350 D25 -1.56077 -0.00028 0.00004 0.00000 0.00003 -1.56074 D26 0.54326 -0.00015 0.00040 0.00000 0.00039 0.54364 D27 2.61156 -0.00015 0.00038 0.00000 0.00037 2.61193 D28 -3.11349 -0.00054 -0.00061 0.00000 -0.00061 -3.11410 D29 -1.00946 -0.00041 -0.00026 0.00000 -0.00025 -1.00972 D30 1.05884 -0.00040 -0.00027 0.00000 -0.00027 1.05857 D31 1.58317 -0.00025 -0.00052 0.00000 -0.00051 1.58266 D32 -2.59599 -0.00011 -0.00016 0.00000 -0.00015 -2.59615 D33 -0.52769 -0.00011 -0.00018 0.00000 -0.00017 -0.52786 D34 1.58408 -0.00013 -0.00017 0.00000 -0.00017 1.58391 D35 -1.57684 0.00026 0.00017 0.00000 0.00018 -1.57666 D36 0.00379 0.00007 0.00003 0.00000 0.00006 0.00385 D37 -3.13775 -0.00003 0.00006 0.00000 0.00003 -3.13772 D38 0.00846 -0.00029 0.00014 0.00000 0.00012 0.00858 D39 -1.56274 0.00005 0.00071 0.00000 0.00073 -1.56201 D40 1.57833 0.00007 0.00069 0.00000 0.00067 1.57900 D41 -0.00299 -0.00019 0.00065 0.00000 0.00063 -0.00235 D42 3.13525 0.00007 0.00061 0.00000 0.00063 3.13588 D43 1.58206 0.00000 -0.59999 0.00000 -0.59998 0.98209 D44 -1.57323 0.00021 0.00023 0.00000 0.00024 -1.57299 D45 1.58767 -0.00018 -0.00011 0.00000 -0.00011 1.58756 D46 0.00644 0.00002 0.00004 0.00000 0.00002 0.00646 D47 -3.13520 0.00012 0.00001 0.00000 0.00004 -3.13516 D48 -1.56794 -0.00005 0.00000 0.00000 -0.00002 -1.56796 D49 1.57423 -0.00007 0.00001 0.00000 0.00003 1.57425 D50 -3.12767 0.00019 0.00005 0.00000 0.00007 -3.12760 D51 0.01728 -0.00007 0.00009 0.00000 0.00007 0.01735 Item Value Threshold Converged? Maximum Force 0.005935 0.002500 NO RMS Force 0.000779 0.001667 YES Maximum Displacement 0.005253 0.010000 YES RMS Displacement 0.000875 0.006667 YES Predicted change in Energy=-1.091205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.313031 0.556124 0.000389 2 15 0 -0.334250 0.544842 2.481229 3 15 0 -0.338777 0.564331 -2.478110 4 6 0 -0.445624 2.657912 0.031640 5 6 0 1.784494 0.758447 0.000487 6 6 0 -0.074599 -1.536374 -0.037948 7 6 0 -2.411842 0.349858 0.000175 8 8 0 -3.596745 0.221829 0.000043 9 8 0 -0.488943 3.849272 0.049188 10 8 0 2.973790 0.874233 0.000555 11 8 0 0.098026 -2.714970 -0.059361 12 17 0 1.345048 1.805234 3.662670 13 17 0 -2.257704 1.412104 3.642305 14 17 0 -0.122837 -1.518750 3.706490 15 17 0 -0.529577 2.630662 -3.700668 16 17 0 1.551482 -0.344826 -3.665314 17 17 0 -2.055922 -0.664162 -3.635783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.480956 0.000000 3 P 2.478647 4.959380 0.000000 4 C 2.106198 3.236967 3.270068 0.000000 5 C 2.107260 3.269371 3.269465 2.929567 0.000000 6 C 2.106387 3.277976 3.230657 4.211239 2.953626 7 C 2.108922 3.241919 3.238131 3.032179 4.216180 8 O 3.300686 4.111507 4.107665 3.983096 5.407928 9 O 3.298204 4.105851 4.147363 1.192277 3.837197 10 O 3.302179 4.147935 4.148845 3.856795 1.194919 11 O 3.297361 4.155458 4.098166 5.401082 3.861655 12 Cl 4.209727 2.409239 6.487240 4.137383 3.834118 13 Cl 4.216397 2.408302 6.469968 4.227596 5.479915 14 Cl 4.251641 2.409226 6.529558 5.572541 4.749526 15 Cl 4.248344 6.527224 2.408479 3.733351 4.749595 16 Cl 4.210166 6.490569 2.410207 5.164526 3.835310 17 Cl 4.212899 6.468670 2.407902 5.203770 5.476775 6 7 8 9 10 6 C 0.000000 7 C 3.003669 0.000000 8 O 3.936779 1.191800 0.000000 9 O 5.402264 3.993224 4.776943 0.000000 10 O 3.886539 5.411099 6.602844 4.565494 0.000000 11 O 1.191363 3.961837 4.720132 6.591327 4.599564 12 Cl 5.184237 5.444833 6.351639 4.538597 4.114687 13 Cl 5.196511 3.797004 4.059046 4.688154 6.396888 14 Cl 3.744790 4.740043 5.369860 6.505809 5.389751 15 Cl 5.566570 4.737217 5.376361 3.943105 5.390516 16 Cl 4.149905 5.443007 6.345091 5.962492 4.116754 17 Cl 4.198906 3.791451 4.047017 6.033699 6.394343 11 12 13 14 15 11 O 0.000000 12 Cl 5.986720 0.000000 13 Cl 6.023664 3.624195 0.000000 14 Cl 3.957443 3.633934 3.626525 0.000000 15 Cl 6.498367 7.642924 7.641371 8.499943 0.000000 16 Cl 4.553352 7.639680 8.426031 7.650159 3.631195 17 Cl 4.651463 8.422110 7.571140 7.640426 3.631777 16 17 16 Cl 0.000000 17 Cl 3.621631 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000119 0.004729 0.004136 2 15 0 -2.480666 -0.024287 0.000798 3 15 0 2.478567 0.001812 -0.027100 4 6 0 -0.038927 1.555330 -1.420708 5 6 0 -0.000410 1.481191 1.507667 6 6 0 0.046233 -1.472066 1.505408 7 6 0 0.000780 -1.475606 -1.497916 8 8 0 0.001206 -2.320346 -2.338630 9 8 0 -0.060889 2.454285 -2.203601 10 8 0 -0.000727 2.319175 2.359497 11 8 0 0.072032 -2.279764 2.380796 12 17 0 -3.666507 2.008478 0.516626 13 17 0 -3.645232 -0.562932 -2.037232 14 17 0 -3.698252 -1.499116 1.465971 15 17 0 3.693443 1.491726 -1.477963 16 17 0 3.669411 0.487080 2.011405 17 17 0 3.640517 -2.030022 -0.592357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2761141 0.1227940 0.1225013 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.8941467319 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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) 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521833972 A.U. after 11 cycles Convg = 0.5272D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.002335799 0.000411884 -0.000170721 2 15 0.000259918 -0.000038681 0.001634096 3 15 0.000475681 -0.000014718 -0.001902050 4 6 -0.002200689 0.000767951 0.000533289 5 6 0.006184480 -0.000029652 0.000018703 6 6 -0.000935983 0.001080396 0.000039080 7 6 0.000353505 0.000148309 0.000098875 8 8 -0.000726559 0.000100430 -0.000007261 9 8 0.000116064 -0.000062389 -0.000157546 10 8 -0.005894348 -0.000484914 -0.000008206 11 8 0.000068441 -0.001983211 0.000023168 12 17 -0.000741958 -0.000519653 -0.000421495 13 17 0.000888548 -0.000386422 -0.000556866 14 17 -0.000095350 0.001034094 -0.000586806 15 17 0.000027463 -0.000988120 0.000501103 16 17 -0.000844403 0.000372303 0.000454635 17 17 0.000729390 0.000592391 0.000508006 ------------------------------------------------------------------- Cartesian Forces: Max 0.006184480 RMS 0.001434865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005913599 RMS 0.000770753 Search for a local minimum. Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Eigenvalues --- 0.00000 0.00226 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.02814 0.02983 0.03091 Eigenvalues --- 0.03207 0.04034 0.04851 0.08684 0.10044 Eigenvalues --- 0.10848 0.11851 0.12492 0.14132 0.14197 Eigenvalues --- 0.15061 0.15461 0.15515 0.15557 0.16279 Eigenvalues --- 0.16609 0.16772 0.18489 0.19648 0.24118 Eigenvalues --- 0.24960 0.24993 0.24998 0.25000 0.25019 Eigenvalues --- 0.25955 0.30365 0.30383 0.30384 0.30385 Eigenvalues --- 0.30484 0.90060 0.93721 1.05673 1.54112 Eigenvalues --- 999.999981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00003 RFO step: Lambda=-2.40450654D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00175431 RMS(Int)= 0.31253355 Iteration 2 RMS(Cart)= 0.00018884 RMS(Int)= 0.31231294 Iteration 3 RMS(Cart)= 0.00018658 RMS(Int)= 0.31208891 Iteration 4 RMS(Cart)= 0.00018435 RMS(Int)= 0.31186224 Iteration 5 RMS(Cart)= 0.00018213 RMS(Int)= 0.31163350 Iteration 6 RMS(Cart)= 0.00017994 RMS(Int)= 0.31140308 Iteration 7 RMS(Cart)= 0.00017651 RMS(Int)= 0.31117369 Iteration 8 RMS(Cart)= 0.00017537 RMS(Int)= 0.31094202 Iteration 9 RMS(Cart)= 0.00017324 RMS(Int)= 0.31070930 Iteration 10 RMS(Cart)= 0.00017122 RMS(Int)= 0.31047557 Iteration 11 RMS(Cart)= 0.00016973 RMS(Int)= 0.31023997 Iteration 12 RMS(Cart)= 0.00016724 RMS(Int)= 0.31000458 Iteration 13 RMS(Cart)= 0.00016518 RMS(Int)= 0.30976869 Iteration 14 RMS(Cart)= 0.00016318 RMS(Int)= 0.30953228 Iteration 15 RMS(Cart)= 0.00016121 RMS(Int)= 0.30929539 Iteration 16 RMS(Cart)= 0.00015979 RMS(Int)= 0.30905721 Iteration 17 RMS(Cart)= 0.00015764 RMS(Int)= 0.30881903 Iteration 18 RMS(Cart)= 0.00015560 RMS(Int)= 0.30858075 Iteration 19 RMS(Cart)= 0.00015438 RMS(Int)= 0.30834109 Iteration 20 RMS(Cart)= 0.00015181 RMS(Int)= 0.30810229 Iteration 21 RMS(Cart)= 0.00014793 RMS(Int)= 0.30786641 Iteration 22 RMS(Cart)= 0.00014828 RMS(Int)= 0.30762695 Iteration 23 RMS(Cart)= 0.00014588 RMS(Int)= 0.30738821 Iteration 24 RMS(Cart)= 0.00014475 RMS(Int)= 0.30714828 Iteration 25 RMS(Cart)= 0.00014290 RMS(Int)= 0.30690830 Iteration 26 RMS(Cart)= 0.00014125 RMS(Int)= 0.30666803 Iteration 27 RMS(Cart)= 0.00013955 RMS(Int)= 0.30642758 Iteration 28 RMS(Cart)= 0.00013785 RMS(Int)= 0.30618701 Iteration 29 RMS(Cart)= 0.00013618 RMS(Int)= 0.30594629 Iteration 30 RMS(Cart)= 0.00013453 RMS(Int)= 0.30570545 Iteration 31 RMS(Cart)= 0.00013289 RMS(Int)= 0.30546448 Iteration 32 RMS(Cart)= 0.00013128 RMS(Int)= 0.30522340 Iteration 33 RMS(Cart)= 0.00012968 RMS(Int)= 0.30498223 Iteration 34 RMS(Cart)= 0.00012811 RMS(Int)= 0.30474096 Iteration 35 RMS(Cart)= 0.00012654 RMS(Int)= 0.30449961 Iteration 36 RMS(Cart)= 0.00012500 RMS(Int)= 0.30425819 Iteration 37 RMS(Cart)= 0.00012344 RMS(Int)= 0.30401674 Iteration 38 RMS(Cart)= 0.00012192 RMS(Int)= 0.30377525 Iteration 39 RMS(Cart)= 0.00012041 RMS(Int)= 0.30353372 Iteration 40 RMS(Cart)= 0.00011893 RMS(Int)= 0.30329215 Iteration 41 RMS(Cart)= 0.00011836 RMS(Int)= 0.30304905 Iteration 42 RMS(Cart)= 0.00011690 RMS(Int)= 0.30280593 Iteration 43 RMS(Cart)= 0.00011543 RMS(Int)= 0.30256282 Iteration 44 RMS(Cart)= 0.00011399 RMS(Int)= 0.30231974 Iteration 45 RMS(Cart)= 0.00011255 RMS(Int)= 0.30207667 Iteration 46 RMS(Cart)= 0.00011114 RMS(Int)= 0.30183364 Iteration 47 RMS(Cart)= 0.00010973 RMS(Int)= 0.30159065 Iteration 48 RMS(Cart)= 0.00010835 RMS(Int)= 0.30134769 Iteration 49 RMS(Cart)= 0.00010698 RMS(Int)= 0.30110479 Iteration 50 RMS(Cart)= 0.00010562 RMS(Int)= 0.30086193 Iteration 51 RMS(Cart)= 0.00010428 RMS(Int)= 0.30061914 Iteration 52 RMS(Cart)= 0.00010290 RMS(Int)= 0.30037649 Iteration 53 RMS(Cart)= 0.00010160 RMS(Int)= 0.30013389 Iteration 54 RMS(Cart)= 0.00010034 RMS(Int)= 0.29989132 Iteration 55 RMS(Cart)= 0.00009906 RMS(Int)= 0.29964882 Iteration 56 RMS(Cart)= 0.00009814 RMS(Int)= 0.29940595 Iteration 57 RMS(Cart)= 0.00009664 RMS(Int)= 0.29916350 Iteration 58 RMS(Cart)= 0.00009529 RMS(Int)= 0.29892128 Iteration 59 RMS(Cart)= 0.00009411 RMS(Int)= 0.29867912 Iteration 60 RMS(Cart)= 0.00009285 RMS(Int)= 0.29843712 Iteration 61 RMS(Cart)= 0.00009162 RMS(Int)= 0.29819527 Iteration 62 RMS(Cart)= 0.00009042 RMS(Int)= 0.29795356 Iteration 63 RMS(Cart)= 0.00008923 RMS(Int)= 0.29771199 Iteration 64 RMS(Cart)= 0.00008740 RMS(Int)= 0.29747242 Iteration 65 RMS(Cart)= 0.00008627 RMS(Int)= 0.29723297 Iteration 66 RMS(Cart)= 0.00008515 RMS(Int)= 0.29699367 Iteration 67 RMS(Cart)= 0.00008403 RMS(Int)= 0.29675453 Iteration 68 RMS(Cart)= 0.00008294 RMS(Int)= 0.29651553 Iteration 69 RMS(Cart)= 0.00008184 RMS(Int)= 0.29627670 Iteration 70 RMS(Cart)= 0.00008077 RMS(Int)= 0.29603804 Iteration 71 RMS(Cart)= 0.00007970 RMS(Int)= 0.29579957 Iteration 72 RMS(Cart)= 0.00007864 RMS(Int)= 0.29556128 Iteration 73 RMS(Cart)= 0.00007759 RMS(Int)= 0.29532320 Iteration 74 RMS(Cart)= 0.00007655 RMS(Int)= 0.29508532 Iteration 75 RMS(Cart)= 0.00007552 RMS(Int)= 0.29484767 Iteration 76 RMS(Cart)= 0.00007449 RMS(Int)= 0.29461024 Iteration 77 RMS(Cart)= 0.00007348 RMS(Int)= 0.29437305 Iteration 78 RMS(Cart)= 0.00007248 RMS(Int)= 0.29413610 Iteration 79 RMS(Cart)= 0.00007148 RMS(Int)= 0.29389942 Iteration 80 RMS(Cart)= 0.00007050 RMS(Int)= 0.29366300 Iteration 81 RMS(Cart)= 0.00006952 RMS(Int)= 0.29342686 Iteration 82 RMS(Cart)= 0.00006855 RMS(Int)= 0.29319100 Iteration 83 RMS(Cart)= 0.00006759 RMS(Int)= 0.29295545 Iteration 84 RMS(Cart)= 0.00006664 RMS(Int)= 0.29272020 Iteration 85 RMS(Cart)= 0.00006570 RMS(Int)= 0.29248527 Iteration 86 RMS(Cart)= 0.00006476 RMS(Int)= 0.29225068 Iteration 87 RMS(Cart)= 0.00006384 RMS(Int)= 0.29201642 Iteration 88 RMS(Cart)= 0.00006292 RMS(Int)= 0.29178252 Iteration 89 RMS(Cart)= 0.00006201 RMS(Int)= 0.29154898 Iteration 90 RMS(Cart)= 0.00006110 RMS(Int)= 0.29131581 Iteration 91 RMS(Cart)= 0.00006021 RMS(Int)= 0.29108303 Iteration 92 RMS(Cart)= 0.00005932 RMS(Int)= 0.29085065 Iteration 93 RMS(Cart)= 0.00005844 RMS(Int)= 0.29061867 Iteration 94 RMS(Cart)= 0.00005757 RMS(Int)= 0.29038711 Iteration 95 RMS(Cart)= 0.00005670 RMS(Int)= 0.29015597 Iteration 96 RMS(Cart)= 0.00005584 RMS(Int)= 0.28992528 Iteration 97 RMS(Cart)= 0.00005499 RMS(Int)= 0.28969503 Iteration 98 RMS(Cart)= 0.00005415 RMS(Int)= 0.28946523 Iteration 99 RMS(Cart)= 0.00005332 RMS(Int)= 0.28923590 Iteration100 RMS(Cart)= 0.00005249 RMS(Int)= 0.28900704 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00157531 RMS(Int)= 0.31289800 Iteration 2 RMS(Cart)= 0.00016002 RMS(Int)= 0.31268660 Iteration 3 RMS(Cart)= 0.00015817 RMS(Int)= 0.31247296 Iteration 4 RMS(Cart)= 0.00015633 RMS(Int)= 0.31225761 Iteration 5 RMS(Cart)= 0.00015453 RMS(Int)= 0.31204085 Iteration 6 RMS(Cart)= 0.00015275 RMS(Int)= 0.31182291 Iteration 7 RMS(Cart)= 0.00015098 RMS(Int)= 0.31160402 Iteration 8 RMS(Cart)= 0.00014921 RMS(Int)= 0.31138435 Iteration 9 RMS(Cart)= 0.00014745 RMS(Int)= 0.31116406 Iteration 10 RMS(Cart)= 0.00014991 RMS(Int)= 0.31093702 Iteration 11 RMS(Cart)= 0.00014829 RMS(Int)= 0.31070936 Iteration 12 RMS(Cart)= 0.00014652 RMS(Int)= 0.31048140 Iteration 13 RMS(Cart)= 0.00014470 RMS(Int)= 0.31025331 Iteration 14 RMS(Cart)= 0.00014305 RMS(Int)= 0.31002482 Iteration 15 RMS(Cart)= 0.00014134 RMS(Int)= 0.30979613 Iteration 16 RMS(Cart)= 0.00013903 RMS(Int)= 0.30956849 Iteration 17 RMS(Cart)= 0.00013813 RMS(Int)= 0.30933918 Iteration 18 RMS(Cart)= 0.00013699 RMS(Int)= 0.30910872 Iteration 19 RMS(Cart)= 0.00013489 RMS(Int)= 0.30887907 Iteration 20 RMS(Cart)= 0.00013319 RMS(Int)= 0.30864948 Iteration 21 RMS(Cart)= 0.00013164 RMS(Int)= 0.30841972 Iteration 22 RMS(Cart)= 0.00013011 RMS(Int)= 0.30818981 Iteration 23 RMS(Cart)= 0.00012857 RMS(Int)= 0.30795980 Iteration 24 RMS(Cart)= 0.00012677 RMS(Int)= 0.30773025 Iteration 25 RMS(Cart)= 0.00012534 RMS(Int)= 0.30750050 Iteration 26 RMS(Cart)= 0.00012372 RMS(Int)= 0.30727094 Iteration 27 RMS(Cart)= 0.00012258 RMS(Int)= 0.30704070 Iteration 28 RMS(Cart)= 0.00012112 RMS(Int)= 0.30681042 Iteration 29 RMS(Cart)= 0.00011970 RMS(Int)= 0.30658008 Iteration 30 RMS(Cart)= 0.00011802 RMS(Int)= 0.30635024 Iteration 31 RMS(Cart)= 0.00011716 RMS(Int)= 0.30611928 Iteration 32 RMS(Cart)= 0.00011573 RMS(Int)= 0.30588839 Iteration 33 RMS(Cart)= 0.00011364 RMS(Int)= 0.30565897 Iteration 34 RMS(Cart)= 0.00011232 RMS(Int)= 0.30542950 Iteration 35 RMS(Cart)= 0.00011142 RMS(Int)= 0.30519913 Iteration 36 RMS(Cart)= 0.00010983 RMS(Int)= 0.30496933 Iteration 37 RMS(Cart)= 0.00010952 RMS(Int)= 0.30473744 Iteration 38 RMS(Cart)= 0.00010658 RMS(Int)= 0.30450907 Iteration 39 RMS(Cart)= 0.00010625 RMS(Int)= 0.30427872 Iteration 40 RMS(Cart)= 0.00010455 RMS(Int)= 0.30404934 Iteration 41 RMS(Cart)= 0.00010320 RMS(Int)= 0.30382023 Iteration 42 RMS(Cart)= 0.00010131 RMS(Int)= 0.30359265 Iteration 43 RMS(Cart)= 0.00010202 RMS(Int)= 0.30336083 Iteration 44 RMS(Cart)= 0.00010026 RMS(Int)= 0.30313028 Iteration 45 RMS(Cart)= 0.00009719 RMS(Int)= 0.30290408 Iteration 46 RMS(Cart)= 0.00009768 RMS(Int)= 0.30267415 Iteration 47 RMS(Cart)= 0.00009601 RMS(Int)= 0.30244548 Iteration 48 RMS(Cart)= 0.00009564 RMS(Int)= 0.30221505 Iteration 49 RMS(Cart)= 0.00009389 RMS(Int)= 0.30198614 Iteration 50 RMS(Cart)= 0.00009314 RMS(Int)= 0.30175639 Iteration 51 RMS(Cart)= 0.00009200 RMS(Int)= 0.30152681 Iteration 52 RMS(Cart)= 0.00009093 RMS(Int)= 0.30129721 Iteration 53 RMS(Cart)= 0.00008965 RMS(Int)= 0.30106819 Iteration 54 RMS(Cart)= 0.00008877 RMS(Int)= 0.30083878 Iteration 55 RMS(Cart)= 0.00008777 RMS(Int)= 0.30060930 Iteration 56 RMS(Cart)= 0.00008659 RMS(Int)= 0.30038023 Iteration 57 RMS(Cart)= 0.00008559 RMS(Int)= 0.30015116 Iteration 58 RMS(Cart)= 0.00008447 RMS(Int)= 0.29992246 Iteration 59 RMS(Cart)= 0.00008350 RMS(Int)= 0.29969375 Iteration 60 RMS(Cart)= 0.00008252 RMS(Int)= 0.29946511 Iteration 61 RMS(Cart)= 0.00008157 RMS(Int)= 0.29923644 Iteration 62 RMS(Cart)= 0.00008062 RMS(Int)= 0.29900782 Iteration 63 RMS(Cart)= 0.00007966 RMS(Int)= 0.29877930 Iteration 64 RMS(Cart)= 0.00007871 RMS(Int)= 0.29855086 Iteration 65 RMS(Cart)= 0.00007775 RMS(Int)= 0.29832258 Iteration 66 RMS(Cart)= 0.00007685 RMS(Int)= 0.29809433 Iteration 67 RMS(Cart)= 0.00007589 RMS(Int)= 0.29786633 Iteration 68 RMS(Cart)= 0.00007502 RMS(Int)= 0.29763831 Iteration 69 RMS(Cart)= 0.00007407 RMS(Int)= 0.29741057 Iteration 70 RMS(Cart)= 0.00007217 RMS(Int)= 0.29718611 Iteration 71 RMS(Cart)= 0.00007128 RMS(Int)= 0.29696192 Iteration 72 RMS(Cart)= 0.00007047 RMS(Int)= 0.29673772 Iteration 73 RMS(Cart)= 0.00006954 RMS(Int)= 0.29651401 Iteration 74 RMS(Cart)= 0.00006880 RMS(Int)= 0.29629014 Iteration 75 RMS(Cart)= 0.00006802 RMS(Int)= 0.29606631 Iteration 76 RMS(Cart)= 0.00006673 RMS(Int)= 0.29584417 Iteration 77 RMS(Cart)= 0.00006595 RMS(Int)= 0.29562215 Iteration 78 RMS(Cart)= 0.00006516 RMS(Int)= 0.29540036 Iteration 79 RMS(Cart)= 0.00006440 RMS(Int)= 0.29517866 Iteration 80 RMS(Cart)= 0.00006363 RMS(Int)= 0.29495712 Iteration 81 RMS(Cart)= 0.00006288 RMS(Int)= 0.29473574 Iteration 82 RMS(Cart)= 0.00006213 RMS(Int)= 0.29451452 Iteration 83 RMS(Cart)= 0.00006140 RMS(Int)= 0.29429347 Iteration 84 RMS(Cart)= 0.00006066 RMS(Int)= 0.29407261 Iteration 85 RMS(Cart)= 0.00005994 RMS(Int)= 0.29385192 Iteration 86 RMS(Cart)= 0.00005923 RMS(Int)= 0.29363141 Iteration 87 RMS(Cart)= 0.00005852 RMS(Int)= 0.29341110 Iteration 88 RMS(Cart)= 0.00005782 RMS(Int)= 0.29319099 Iteration 89 RMS(Cart)= 0.00005713 RMS(Int)= 0.29297107 Iteration 90 RMS(Cart)= 0.00005645 RMS(Int)= 0.29275132 Iteration 91 RMS(Cart)= 0.00005577 RMS(Int)= 0.29253178 Iteration 92 RMS(Cart)= 0.00005510 RMS(Int)= 0.29231248 Iteration 93 RMS(Cart)= 0.00005443 RMS(Int)= 0.29209339 Iteration 94 RMS(Cart)= 0.00005378 RMS(Int)= 0.29187465 Iteration 95 RMS(Cart)= 0.00005313 RMS(Int)= 0.29165605 Iteration 96 RMS(Cart)= 0.00005249 RMS(Int)= 0.29143755 Iteration 97 RMS(Cart)= 0.00005186 RMS(Int)= 0.29121945 Iteration 98 RMS(Cart)= 0.00005123 RMS(Int)= 0.29100160 Iteration 99 RMS(Cart)= 0.00005061 RMS(Int)= 0.29078398 Iteration100 RMS(Cart)= 0.00004999 RMS(Int)= 0.29056655 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00140310 RMS(Int)= 0.31336710 Iteration 2 RMS(Cart)= 0.00327143 RMS(Int)= 0.31082128 Iteration 3 RMS(Cart)= 0.00235553 RMS(Int)= 0.30648184 Iteration 4 RMS(Cart)= 0.00169265 RMS(Int)= 0.30163604 Iteration 5 RMS(Cart)= 0.00131720 RMS(Int)= 0.29620352 Iteration 6 RMS(Cart)= 0.00109085 RMS(Int)= 0.28983029 Iteration 7 RMS(Cart)= 0.00084633 RMS(Int)= 0.28266591 Iteration 8 RMS(Cart)= 0.00068771 RMS(Int)= 0.27404624 Iteration 9 RMS(Cart)= 0.00056118 RMS(Int)= 0.26308713 Iteration 10 RMS(Cart)= 0.00045024 RMS(Int)= 0.24833706 Iteration 11 RMS(Cart)= 0.00027898 RMS(Int)= 0.23009651 Iteration 12 RMS(Cart)= 0.00010602 RMS(Int)= 0.20998303 Iteration 13 RMS(Cart)= 0.00002147 RMS(Int)= 0.18981284 Iteration 14 RMS(Cart)= 0.00001782 RMS(Int)= 0.16963404 Iteration 15 RMS(Cart)= 0.00001647 RMS(Int)= 0.14945312 Iteration 16 RMS(Cart)= 0.00000002 RMS(Int)= 0.14943192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68833 0.00007 0.00000 -0.00035 -0.00029 4.68804 R2 4.68396 0.00043 0.00000 0.00198 0.00160 4.68556 R3 3.98014 0.00084 0.00000 0.00280 0.00224 3.98238 R4 3.98214 0.00024 0.00000 0.00168 0.00135 3.98349 R5 3.98049 0.00080 0.00000 0.00264 0.00211 3.98260 R6 3.98528 0.00035 0.00000 0.00037 0.00030 3.98558 R7 4.55280 -0.00100 0.00000 -0.00530 -0.00424 4.54856 R8 4.55103 -0.00112 0.00000 -0.00594 -0.00475 4.54628 R9 4.55278 -0.00119 0.00000 -0.00627 -0.00502 4.54776 R10 4.55137 -0.00110 0.00000 -0.00604 -0.00483 4.54653 R11 4.55463 -0.00103 0.00000 -0.00577 -0.00461 4.55002 R12 4.55028 -0.00107 0.00000 -0.00509 -0.00407 4.54621 R13 2.25308 -0.00007 0.00000 -0.00127 -0.00101 2.25206 R14 2.25807 -0.00591 0.00000 -0.00205 -0.00164 2.25643 R15 2.25135 0.00197 0.00000 0.00102 0.00081 2.25216 R16 2.25217 0.00071 0.00000 0.00028 0.00022 2.25240 A1 1.55996 -0.00024 0.00000 -0.00211 -0.00155 1.55841 A2 1.57970 -0.00020 0.00000 -0.00394 -0.00319 1.57651 A3 1.58545 -0.00003 0.00000 -0.00213 -0.00157 1.58388 A4 1.56194 0.00009 0.00000 0.00270 0.00211 1.56405 A5 1.58168 0.00024 0.00000 0.00328 0.00253 1.58421 A6 1.58086 -0.00018 0.00000 -0.00223 -0.00175 1.57912 A7 1.55706 -0.00001 0.00000 0.00021 0.00007 1.55713 A8 1.56068 0.00029 0.00000 0.00346 0.00283 1.56351 A9 1.53764 0.00099 0.00000 0.01628 0.01303 1.55067 A10 1.60575 -0.00094 0.00000 -0.01814 -0.01451 1.59124 A11 1.55350 0.00024 0.00000 0.00681 0.00545 1.55896 A12 1.58629 -0.00029 0.00000 -0.00495 -0.00397 1.58232 A13 2.07375 0.00023 0.00000 0.00027 0.00021 2.07396 A14 2.07977 -0.00013 0.00000 -0.00126 -0.00102 2.07876 A15 2.10795 0.00003 0.00000 0.00091 0.00072 2.10867 A16 1.70307 -0.00008 0.00000 -0.00052 -0.00041 1.70266 A17 1.70877 -0.00011 0.00000 -0.00064 -0.00051 1.70827 A18 1.70454 0.00001 0.00000 0.00123 0.00099 1.70553 A19 2.10742 0.00015 0.00000 -0.00003 -0.00002 2.10740 A20 2.07504 0.00016 0.00000 0.00239 0.00191 2.07696 A21 2.07884 -0.00008 0.00000 -0.00187 -0.00149 2.07735 A22 1.70694 -0.00012 0.00000 0.00105 0.00083 1.70777 A23 1.70840 -0.00013 0.00000 -0.00155 -0.00125 1.70716 A24 1.70118 -0.00005 0.00000 -0.00011 -0.00010 1.70109 A25 3.11494 -0.00009 0.00000 0.01123 0.00903 3.12397 A26 3.14070 -0.00007 0.00000 0.00051 0.00066 3.14136 A27 3.10962 0.00033 0.00000 0.01414 0.01122 3.12084 A28 3.13192 0.00040 0.00000 0.01169 0.00962 3.14154 A29 3.16057 -0.00038 0.00000 -0.00622 -0.00496 3.15561 A30 3.19201 -0.00122 0.00000 -0.02305 -0.01845 3.17356 A31 3.14340 0.00005 0.00000 -0.00184 -0.00147 3.14192 D1 -0.99066 -0.00074 0.00000 -0.01564 -0.01252 -1.00318 D2 1.08006 -0.00077 0.00000 -0.01734 -0.01388 1.06619 D3 -3.09706 -0.00084 0.00000 -0.01583 -0.01268 -3.10974 D4 0.54688 0.00025 0.00000 0.00067 0.00054 0.54741 D5 2.61760 0.00022 0.00000 -0.00103 -0.00082 2.61678 D6 -1.55952 0.00015 0.00000 0.00047 0.00038 -1.55914 D7 2.10051 0.00048 0.00000 0.00741 0.00594 2.10644 D8 -2.11195 0.00046 0.00000 0.00571 0.00458 -2.10737 D9 -0.00589 0.00038 0.00000 0.00721 0.00578 -0.00011 D10 -2.59652 0.00019 0.00000 0.00252 0.00201 -2.59451 D11 -0.52579 0.00017 0.00000 0.00082 0.00065 -0.52514 D12 1.58027 0.00009 0.00000 0.00232 0.00185 1.58212 D13 -1.01663 0.00001 0.00000 0.00197 0.00158 -1.01504 D14 1.09601 -0.00002 0.00000 0.00368 0.00294 1.09895 D15 -3.11871 -0.00003 0.00000 0.00319 0.00256 -3.11616 D16 1.05369 0.00000 0.00000 0.00113 0.00090 1.05460 D17 -3.11686 -0.00003 0.00000 0.00284 0.00226 -3.11460 D18 -1.04839 -0.00003 0.00000 0.00234 0.00188 -1.04652 D19 -3.13155 0.00008 0.00000 0.00489 0.00392 -3.12763 D20 -1.01892 0.00005 0.00000 0.00660 0.00528 -1.01364 D21 1.04954 0.00005 0.00000 0.00611 0.00489 1.05444 D22 -0.02299 0.00070 0.00000 0.01705 0.01364 -0.00936 D23 2.08139 0.00083 0.00000 0.02106 0.01685 2.09824 D24 -2.13350 0.00084 0.00000 0.02138 0.01710 -2.11640 D25 -1.56074 -0.00029 0.00000 0.00076 0.00061 -1.56013 D26 0.54364 -0.00016 0.00000 0.00477 0.00382 0.54746 D27 2.61193 -0.00015 0.00000 0.00509 0.00407 2.61600 D28 -3.11410 -0.00052 0.00000 -0.00609 -0.00487 -3.11897 D29 -1.00972 -0.00040 0.00000 -0.00208 -0.00166 -1.01138 D30 1.05857 -0.00039 0.00000 -0.00176 -0.00141 1.05716 D31 1.58266 -0.00023 0.00000 -0.00108 -0.00086 1.58179 D32 -2.59615 -0.00011 0.00000 0.00292 0.00234 -2.59380 D33 -0.52786 -0.00010 0.00000 0.00325 0.00260 -0.52526 D34 1.58391 -0.00013 0.00000 -0.00161 -0.00126 1.58265 D35 -1.57666 0.00025 0.00000 0.00460 0.00371 -1.57296 D36 0.00385 0.00008 0.00000 0.00243 0.00205 0.00589 D37 -3.13772 -0.00004 0.00000 0.00122 0.00098 -3.13673 D38 0.00858 -0.00029 0.00000 -0.00043 -0.00068 0.00790 D39 -1.56201 0.00004 0.00000 0.00404 0.00324 -1.55877 D40 1.57900 0.00007 0.00000 0.00572 0.00457 1.58357 D41 -0.00235 -0.00018 0.00000 0.00221 0.00188 -0.00048 D42 3.13588 0.00007 0.00000 0.00604 0.00472 3.14060 D43 0.98209 0.00000 0.00000 -0.03849 -1.51009 -0.52800 D44 -1.57299 0.00021 0.00000 0.00494 0.00400 -1.56899 D45 1.58756 -0.00017 0.00000 -0.00119 -0.00092 1.58665 D46 0.00646 0.00001 0.00000 0.00114 0.00091 0.00737 D47 -3.13516 0.00012 0.00000 0.00234 0.00197 -3.13319 D48 -1.56796 -0.00004 0.00000 0.00147 0.00116 -1.56680 D49 1.57425 -0.00007 0.00000 -0.00026 -0.00020 1.57405 D50 -3.12760 0.00019 0.00000 0.00331 0.00253 -3.12507 D51 0.01735 -0.00007 0.00000 -0.00058 -0.00035 0.01700 Item Value Threshold Converged? Maximum Force 0.005914 0.002500 NO RMS Force 0.000771 0.001667 YES Maximum Displacement 0.093371 0.010000 NO RMS Displacement 0.014066 0.006667 NO Predicted change in Energy=-1.260934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.309011 0.556169 -0.000569 2 15 0 -0.324695 0.543814 2.480152 3 15 0 -0.327794 0.563334 -2.479980 4 6 0 -0.468895 2.657178 0.034980 5 6 0 1.789241 0.758359 0.001660 6 6 0 -0.082036 -1.538757 -0.037134 7 6 0 -2.408298 0.353171 -0.000626 8 8 0 -3.594677 0.238386 -0.000658 9 8 0 -0.538353 3.846725 0.054971 10 8 0 2.977761 0.873164 0.002926 11 8 0 0.070876 -2.720523 -0.057593 12 17 0 1.354898 1.803143 3.657728 13 17 0 -2.243832 1.411901 3.642545 14 17 0 -0.110285 -1.517087 3.704203 15 17 0 -0.513494 2.627104 -3.702611 16 17 0 1.558248 -0.351859 -3.664294 17 17 0 -2.046665 -0.658452 -3.637714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.480801 0.000000 3 P 2.479493 4.960172 0.000000 4 C 2.107383 3.235115 3.275533 0.000000 5 C 2.107972 3.264610 3.267783 2.950559 0.000000 6 C 2.107504 3.276082 3.232133 4.214348 2.963093 7 C 2.109079 3.245306 3.243434 3.011811 4.217051 8 O 3.300997 4.115882 4.114018 3.952510 5.408969 9 O 3.299006 4.103215 4.153429 1.191741 3.867627 10 O 3.302025 4.141417 4.145783 3.881129 1.194053 11 O 3.299132 4.153616 4.100074 5.405514 3.880581 12 Cl 4.207930 2.406995 6.483830 4.144864 3.827149 13 Cl 4.212848 2.405788 6.471212 4.208996 5.472553 14 Cl 4.250084 2.406572 6.528368 5.569227 4.742856 15 Cl 4.246846 6.527044 2.405922 3.737978 4.745147 16 Cl 4.211182 6.488599 2.407765 5.181528 3.837337 17 Cl 4.209937 6.468300 2.405748 5.193403 5.474172 6 7 8 9 10 6 C 0.000000 7 C 2.998704 0.000000 8 O 3.936777 1.191918 0.000000 9 O 5.405565 3.962917 4.729093 0.000000 10 O 3.896322 5.411103 6.603021 4.605196 0.000000 11 O 1.191793 3.949322 4.711120 6.596406 4.622578 12 Cl 5.185083 5.444963 6.350633 4.554172 4.105621 13 Cl 5.188427 3.797454 4.058922 4.659154 6.387651 14 Cl 3.741506 4.743890 5.380397 6.501586 5.380407 15 Cl 5.565634 4.739805 5.376255 3.950635 5.384810 16 Cl 4.153980 5.445458 6.350058 5.988053 4.118762 17 Cl 4.195102 3.792436 4.053250 6.017271 6.391007 11 12 13 14 15 11 O 0.000000 12 Cl 5.992986 0.000000 13 Cl 6.010475 3.619966 0.000000 14 Cl 3.953756 3.629442 3.624196 0.000000 15 Cl 6.498058 7.638351 7.643436 8.496929 0.000000 16 Cl 4.564113 7.635273 8.423571 7.644377 3.628747 17 Cl 4.642561 8.417455 7.571486 7.641372 3.626252 16 17 16 Cl 0.000000 17 Cl 3.618024 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000418 0.004301 0.004571 2 15 0 -2.480232 -0.022967 0.002236 3 15 0 2.479782 0.009633 -0.020183 4 6 0 -0.043569 1.734824 -1.197269 5 6 0 -0.002741 1.241294 1.711435 6 6 0 0.045394 -1.686995 1.261180 7 6 0 0.001409 -1.233921 -1.702772 8 8 0 0.001969 -1.933737 -2.667617 9 8 0 -0.068340 2.725279 -1.859562 10 8 0 -0.004536 1.942208 2.678119 11 8 0 0.070596 -2.628473 1.991491 12 17 0 -3.662957 1.909419 0.815056 13 17 0 -3.645999 -0.250459 -2.089904 14 17 0 -3.695998 -1.695694 1.233285 15 17 0 3.694115 1.699370 -1.227926 16 17 0 3.667660 0.179822 2.067235 17 17 0 3.642515 -1.910343 -0.885845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2763516 0.1227607 0.1226364 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9573437418 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5038. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521953932 A.U. after 15 cycles Convg = 0.8884D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5038. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.001324563 -0.000091501 0.000199394 2 15 0.000250593 -0.000011806 0.000872479 3 15 0.000326728 0.000033237 -0.001012803 4 6 -0.001184689 -0.000778266 0.000240420 5 6 0.004100774 0.000120198 -0.000080118 6 6 -0.000541815 0.000561910 -0.000185803 7 6 0.000329813 0.000379829 -0.000032890 8 8 -0.000499434 -0.000112013 0.000009667 9 8 -0.000021587 0.001119434 -0.000084489 10 8 -0.003998603 -0.000345287 0.000008861 11 8 -0.000014094 -0.001016845 0.000078086 12 17 -0.000363954 -0.000267061 -0.000168860 13 17 0.000405832 -0.000199212 -0.000258111 14 17 -0.000057319 0.000598549 -0.000330799 15 17 0.000039860 -0.000514953 0.000234363 16 17 -0.000450204 0.000248193 0.000283293 17 17 0.000353535 0.000275595 0.000227310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100774 RMS 0.000930179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004013265 RMS 0.000501264 Search for a local minimum. Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 18 19 Trust test= 9.51D-01 RLast= 1.51D+00 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00000 0.00225 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.02498 0.02983 0.03086 Eigenvalues --- 0.03214 0.03272 0.04347 0.07623 0.10154 Eigenvalues --- 0.10274 0.11069 0.13677 0.14129 0.14208 Eigenvalues --- 0.15392 0.15475 0.15510 0.16093 0.16617 Eigenvalues --- 0.16726 0.16846 0.17659 0.21264 0.24439 Eigenvalues --- 0.24768 0.24969 0.24996 0.25002 0.25023 Eigenvalues --- 0.25609 0.30364 0.30383 0.30384 0.30390 Eigenvalues --- 0.30516 0.92062 0.95045 1.04964 1.48363 Eigenvalues --- 999.99947 999.99971 999.99990 999.99997 999.99998 Eigenvalues --- 999.999991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000011000.000011000.00004 Eigenvalues --- 1000.000151000.000391000.00054 RFO step: Lambda=-1.60748973D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00197111 RMS(Int)= 0.63527507 Iteration 2 RMS(Cart)= 0.00055661 RMS(Int)= 0.63415087 Iteration 3 RMS(Cart)= 0.00052661 RMS(Int)= 0.62013462 Iteration 4 RMS(Cart)= 0.00110592 RMS(Int)= 0.61639424 Iteration 5 RMS(Cart)= 0.00099951 RMS(Int)= 0.61031772 Iteration 6 RMS(Cart)= 0.00104147 RMS(Int)= 0.60570061 Iteration 7 RMS(Cart)= 0.00189551 RMS(Int)= 0.59556346 Iteration 8 RMS(Cart)= 0.00693711 RMS(Int)= 0.55565192 Iteration 9 RMS(Cart)= 0.00139223 RMS(Int)= 0.53511637 Iteration 10 RMS(Cart)= 0.00313148 RMS(Int)= 0.51404324 Iteration 11 RMS(Cart)= 0.00026344 RMS(Int)= 0.51100343 Iteration 12 RMS(Cart)= 0.00024354 RMS(Int)= 0.50807343 Iteration 13 RMS(Cart)= 0.00022360 RMS(Int)= 0.50526988 Iteration 14 RMS(Cart)= 0.00032048 RMS(Int)= 0.50113909 Iteration 15 RMS(Cart)= 0.00000000 RMS(Int)= 0.50113909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68804 0.00011 0.00000 0.00120 0.00120 4.68923 R2 4.68556 0.00027 0.00000 0.00180 0.00180 4.68736 R3 3.98238 0.00043 0.00000 0.00204 0.00204 3.98442 R4 3.98349 0.00008 0.00000 0.00096 0.00093 3.98442 R5 3.98260 0.00039 0.00000 0.00247 0.00247 3.98508 R6 3.98558 0.00014 0.00000 0.00054 0.00053 3.98611 R7 4.54856 -0.00047 0.00000 -0.00435 -0.00435 4.54421 R8 4.54628 -0.00052 0.00000 -0.00502 -0.00502 4.54126 R9 4.54776 -0.00069 0.00000 -0.00609 -0.00609 4.54167 R10 4.54653 -0.00056 0.00000 -0.00555 -0.00555 4.54098 R11 4.55002 -0.00059 0.00000 -0.00569 -0.00569 4.54433 R12 4.54621 -0.00050 0.00000 -0.00382 -0.00381 4.54239 R13 2.25206 0.00112 0.00000 0.00039 0.00040 2.25247 R14 2.25643 -0.00401 0.00000 -0.00460 -0.00456 2.25188 R15 2.25216 0.00101 0.00000 0.00086 0.00088 2.25304 R16 2.25240 0.00051 0.00000 0.00058 0.00060 2.25300 A1 1.55841 -0.00014 0.00000 -0.00132 -0.00124 1.55717 A2 1.57651 -0.00008 0.00000 -0.00191 -0.00528 1.57123 A3 1.58388 0.00011 0.00000 0.00135 0.00132 1.58520 A4 1.56405 0.00015 0.00000 0.00893 0.00558 1.56963 A5 1.58421 0.00006 0.00000 0.00129 0.00135 1.58556 A6 1.57912 -0.00023 0.00000 -0.00843 -0.00505 1.57407 A7 1.55713 -0.00005 0.00000 -0.00201 -0.00186 1.55527 A8 1.56351 0.00017 0.00000 0.00141 0.00476 1.56826 A9 1.55067 0.00055 0.00000 0.01533 0.01578 1.56645 A10 1.59124 -0.00056 0.00000 -0.02025 -0.01979 1.57145 A11 1.55896 0.00019 0.00000 0.01050 0.01003 1.56899 A12 1.58232 -0.00017 0.00000 -0.00558 -0.00602 1.57630 A13 2.07396 0.00020 0.00000 0.00220 0.00220 2.07616 A14 2.07876 -0.00007 0.00000 -0.00115 -0.00115 2.07761 A15 2.10867 0.00002 0.00000 0.00162 0.00162 2.11029 A16 1.70266 -0.00007 0.00000 -0.00106 -0.00106 1.70160 A17 1.70827 -0.00011 0.00000 -0.00265 -0.00265 1.70562 A18 1.70553 -0.00002 0.00000 0.00022 0.00021 1.70574 A19 2.10740 0.00016 0.00000 0.00106 0.00106 2.10847 A20 2.07696 0.00000 0.00000 0.00258 0.00259 2.07954 A21 2.07735 -0.00002 0.00000 -0.00091 -0.00091 2.07644 A22 1.70777 -0.00007 0.00000 -0.00043 -0.00043 1.70734 A23 1.70716 -0.00012 0.00000 -0.00265 -0.00265 1.70451 A24 1.70109 0.00001 0.00000 -0.00046 -0.00046 1.70063 A25 3.12397 -0.00010 0.00000 0.00939 0.00911 3.13308 A26 3.14136 0.00004 0.00000 0.00134 0.00023 3.14159 A27 3.12084 0.00032 0.00000 0.01228 0.01264 3.13348 A28 3.14154 -0.00003 0.00000 0.00085 -0.00097 3.14057 A29 3.15561 -0.00031 0.00000 -0.01033 -0.01032 3.14529 A30 3.17356 -0.00073 0.00000 -0.02583 -0.02581 3.14775 A31 3.14192 -0.00001 0.00000 -0.00501 -0.00402 3.13790 D1 -1.00318 -0.00044 0.00000 -0.01573 -0.01574 -1.01892 D2 1.06619 -0.00042 0.00000 -0.01631 -0.01631 1.04988 D3 -3.10974 -0.00050 0.00000 -0.01554 -0.01554 -3.12528 D4 0.54741 0.00010 0.00000 -0.00039 0.00011 0.54752 D5 2.61678 0.00012 0.00000 -0.00097 -0.00047 2.61632 D6 -1.55914 0.00004 0.00000 -0.00019 0.00030 -1.55884 D7 2.10644 0.00029 0.00000 0.01009 0.01007 2.11652 D8 -2.10737 0.00031 0.00000 0.00951 0.00950 -2.09787 D9 -0.00011 0.00023 0.00000 0.01029 0.01027 0.01016 D10 -2.59451 0.00012 0.00000 0.00462 0.00413 -2.59038 D11 -0.52514 0.00014 0.00000 0.00404 0.00355 -0.52158 D12 1.58212 0.00006 0.00000 0.00482 0.00432 1.58644 D13 -1.01504 0.00004 0.00000 0.00077 0.00078 -1.01426 D14 1.09895 -0.00005 0.00000 -0.00065 -0.00065 1.09829 D15 -3.11616 -0.00003 0.00000 0.00011 0.00012 -3.11604 D16 1.05460 0.00003 0.00000 0.00046 0.00045 1.05505 D17 -3.11460 -0.00007 0.00000 -0.00097 -0.00098 -3.11558 D18 -1.04652 -0.00004 0.00000 -0.00020 -0.00021 -1.04672 D19 -3.12763 0.00010 0.00000 0.00562 0.00563 -3.12200 D20 -1.01364 0.00001 0.00000 0.00419 0.00420 -1.00944 D21 1.05444 0.00003 0.00000 0.00496 0.00497 1.05941 D22 -0.00936 0.00042 0.00000 0.01491 0.01490 0.00554 D23 2.09824 0.00048 0.00000 0.01796 0.01795 2.11619 D24 -2.11640 0.00047 0.00000 0.01884 0.01883 -2.09757 D25 -1.56013 -0.00013 0.00000 -0.00032 -0.00082 -1.56095 D26 0.54746 -0.00007 0.00000 0.00273 0.00223 0.54969 D27 2.61600 -0.00008 0.00000 0.00361 0.00311 2.61912 D28 -3.11897 -0.00032 0.00000 -0.01092 -0.01092 -3.12989 D29 -1.01138 -0.00026 0.00000 -0.00787 -0.00786 -1.01924 D30 1.05716 -0.00026 0.00000 -0.00699 -0.00699 1.05018 D31 1.58179 -0.00014 0.00000 -0.00533 -0.00484 1.57695 D32 -2.59380 -0.00008 0.00000 -0.00229 -0.00179 -2.59559 D33 -0.52526 -0.00009 0.00000 -0.00140 -0.00091 -0.52617 D34 1.58265 -0.00013 0.00000 -0.00401 -0.00406 1.57860 D35 -1.57296 0.00018 0.00000 0.00631 0.00626 -1.56669 D36 0.00589 -0.00005 0.00000 -0.00194 0.00142 0.00731 D37 -3.13673 0.00002 0.00000 0.00515 0.00177 -3.13497 D38 0.00790 -0.00004 0.00000 0.00362 0.00336 0.01127 D39 -1.55877 0.00008 0.00000 0.00779 2.48363 0.92486 D40 1.58357 0.00001 0.00000 0.00818 2.48401 -2.21561 D41 -0.00048 -0.00006 0.00000 0.00660 2.48250 2.48203 D42 3.14060 -0.00003 0.00000 0.00636 2.48224 -0.66034 D43 -0.52800 0.00000 0.00000 -0.00193 0.30160 -0.22640 D44 -1.56899 0.00014 0.00000 0.00757 0.00757 -1.56142 D45 1.58665 -0.00017 0.00000 -0.00277 -0.00277 1.58388 D46 0.00737 0.00006 0.00000 0.00578 0.00242 0.00978 D47 -3.13319 -0.00001 0.00000 -0.00131 0.00206 -3.13113 D48 -1.56680 -0.00008 0.00000 0.00055 0.00054 -1.56625 D49 1.57405 -0.00001 0.00000 0.00009 0.00015 1.57420 D50 -3.12507 0.00005 0.00000 0.00155 0.00164 -3.12342 D51 0.01700 0.00003 0.00000 0.00204 0.00194 0.01894 Item Value Threshold Converged? Maximum Force 0.004013 0.002500 NO RMS Force 0.000501 0.001667 YES Maximum Displacement 0.114227 0.010000 NO RMS Displacement 0.019340 0.006667 NO Predicted change in Energy=-2.828037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.306434 0.555276 -0.000292 2 15 0 -0.309834 0.544247 2.481115 3 15 0 -0.311903 0.562635 -2.480720 4 6 0 -0.499667 2.654528 0.037497 5 6 0 1.792298 0.757620 0.002572 6 6 0 -0.100245 -1.543061 -0.039707 7 6 0 -2.406789 0.360588 -0.001579 8 8 0 -3.593823 0.249334 -0.002305 9 8 0 -0.598799 3.842162 0.058798 10 8 0 2.978439 0.871976 0.004194 11 8 0 0.025953 -2.728413 -0.061882 12 17 0 1.371672 1.801752 3.653192 13 17 0 -2.221950 1.413314 3.648836 14 17 0 -0.089100 -1.511186 3.706903 15 17 0 -0.492468 2.622533 -3.704871 16 17 0 1.573356 -0.354143 -3.658924 17 17 0 -2.027717 -0.653393 -3.644839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.481434 0.000000 3 P 2.480445 4.961870 0.000000 4 C 2.108465 3.234284 3.279129 0.000000 5 C 2.108466 3.256940 3.260740 2.975329 0.000000 6 C 2.108812 3.279532 3.230681 4.217256 2.979369 7 C 2.109359 3.254953 3.252001 2.983421 4.217817 8 O 3.301595 4.127825 4.124524 3.919227 5.410054 9 O 3.300392 4.102117 4.157735 1.191955 3.903191 10 O 3.300107 4.129804 4.134833 3.908429 1.191642 11 O 3.301044 4.158112 4.098283 5.409455 3.908524 12 Cl 4.209238 2.404692 6.480333 4.159614 3.820230 13 Cl 4.209699 2.403131 6.476372 4.189109 5.462541 14 Cl 4.249800 2.403348 6.529706 5.566531 4.733836 15 Cl 4.246418 6.528327 2.402983 3.742512 4.737425 16 Cl 4.212628 6.484874 2.404755 5.197408 3.832820 17 Cl 4.207900 6.474008 2.403729 5.180432 5.466908 6 7 8 9 10 6 C 0.000000 7 C 2.990899 0.000000 8 O 3.926725 1.192237 0.000000 9 O 5.409148 3.923497 4.677854 0.000000 10 O 3.913135 5.409457 6.601693 4.649905 0.000000 11 O 1.192257 3.932403 4.687569 6.601313 4.656644 12 Cl 5.195365 5.450786 6.358365 4.578831 4.094065 13 Cl 5.181422 3.803672 4.070346 4.628422 6.373422 14 Cl 3.746763 4.756895 5.398216 6.498215 5.366499 15 Cl 5.562323 4.742932 5.381401 3.957778 5.372970 16 Cl 4.160913 5.452391 6.358835 6.012378 4.110481 17 Cl 4.183735 3.800685 4.066406 5.997395 6.379952 11 12 13 14 15 11 O 0.000000 12 Cl 6.011250 0.000000 13 Cl 5.998033 3.614557 0.000000 14 Cl 3.962149 3.621090 3.620099 0.000000 15 Cl 6.494055 7.634775 7.650512 8.496160 0.000000 16 Cl 4.579336 7.625982 8.422090 7.639235 3.623581 17 Cl 4.621780 8.416938 7.583317 7.651285 3.618327 16 17 16 Cl 0.000000 17 Cl 3.613513 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000210 0.000381 -0.002513 2 15 0 -2.481118 0.020205 0.009132 3 15 0 2.480579 -0.018926 -0.004572 4 6 0 -0.047264 -2.043482 -0.518258 5 6 0 -0.004434 0.507459 -2.049090 6 6 0 0.049300 2.047684 0.500707 7 6 0 0.003240 -0.514450 2.043052 8 8 0 0.004959 -0.804257 3.199528 9 8 0 -0.074048 -3.196393 -0.819645 10 8 0 -0.007061 0.794048 -3.205753 11 8 0 0.076937 3.207439 0.775807 12 17 0 -3.659701 -0.601589 -1.992581 13 17 0 -3.652103 -1.430269 1.525693 14 17 0 -3.697422 2.037262 0.486801 15 17 0 3.695210 -2.026830 -0.521606 16 17 0 3.662280 1.467567 -1.479959 17 17 0 3.651026 0.552378 2.015721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2767696 0.1226986 0.1226341 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9583480021 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5044. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.522109909 A.U. after 17 cycles Convg = 0.5221D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5044. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000314803 0.000263258 0.000098340 2 15 0.000156206 -0.000070287 -0.000004998 3 15 0.000049740 0.000069748 -0.000141662 4 6 0.000363624 -0.000616063 0.000140456 5 6 -0.001255899 -0.000394763 -0.000091732 6 6 0.000165334 0.000073473 -0.000038994 7 6 0.000009070 -0.000389228 -0.000002083 8 8 0.000149466 0.000139392 -0.000000862 9 8 -0.000252608 0.000630393 -0.000123860 10 8 0.001272418 0.000191192 0.000018800 11 8 -0.000179469 -0.000001634 0.000115176 12 17 -0.000025121 -0.000028626 -0.000086026 13 17 -0.000135561 0.000070218 0.000039640 14 17 0.000021237 0.000013192 -0.000063686 15 17 0.000038265 0.000055968 -0.000012576 16 17 -0.000021351 0.000053564 0.000126433 17 17 -0.000040548 -0.000059795 0.000027635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272418 RMS 0.000312545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001284918 RMS 0.000176179 Search for a local minimum. Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 5.52D-03 RLast= 4.98D+00 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00000 0.00024 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.01574 0.02503 0.02974 Eigenvalues --- 0.03087 0.03155 0.03213 0.05700 0.09011 Eigenvalues --- 0.10347 0.10821 0.11627 0.13300 0.14052 Eigenvalues --- 0.14222 0.14446 0.15425 0.15488 0.15513 Eigenvalues --- 0.16285 0.16688 0.16777 0.18685 0.22586 Eigenvalues --- 0.24895 0.24975 0.25002 0.25005 0.25022 Eigenvalues --- 0.26194 0.30371 0.30383 0.30386 0.30399 Eigenvalues --- 0.30533 0.92486 0.99753 1.08846 1.59637 Eigenvalues --- 999.85105 999.94814 999.97559 999.99768 999.99837 Eigenvalues --- 999.99948 999.99979 999.99989 999.99990 999.99992 Eigenvalues --- 999.99994 999.99996 999.99998 999.99998 999.99998 Eigenvalues --- 999.99998 999.99999 999.99999 999.99999 999.99999 Eigenvalues --- 999.99999 999.999991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000011000.000011000.00001 Eigenvalues --- 1000.000011000.000011000.000021000.000021000.00003 Eigenvalues --- 1000.000031000.000031000.000061000.000071000.00012 Eigenvalues --- 1000.000371000.000671000.000731000.002011000.00316 Eigenvalues --- 1000.032841000.100231000.20064 RFO step: Lambda=-1.31285202D-05. Quartic linear search produced a step of 0.00661. Iteration 1 RMS(Cart)= 0.00444721 RMS(Int)= 0.00168634 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68923 -0.00011 0.00001 -0.00065 -0.00058 4.68865 R2 4.68736 0.00000 0.00001 0.00019 0.00022 4.68758 R3 3.98442 0.00000 0.00001 -0.00022 -0.00024 3.98418 R4 3.98442 0.00000 0.00001 -0.00005 0.00000 3.98442 R5 3.98508 -0.00007 0.00002 -0.00058 -0.00039 3.98469 R6 3.98611 -0.00013 0.00000 -0.00127 -0.00042 3.98569 R7 4.54421 -0.00008 -0.00003 -0.00075 -0.00065 4.54356 R8 4.54126 0.00015 -0.00003 -0.00010 -0.00017 4.54109 R9 4.54167 -0.00004 -0.00004 -0.00077 -0.00074 4.54093 R10 4.54098 0.00005 -0.00004 -0.00043 -0.00045 4.54053 R11 4.54433 -0.00010 -0.00004 -0.00086 -0.00081 4.54352 R12 4.54239 0.00004 -0.00003 -0.00042 -0.00042 4.54197 R13 2.25247 0.00065 0.00000 0.00007 0.00008 2.25255 R14 2.25188 0.00128 -0.00003 0.00111 0.00000 2.25188 R15 2.25304 -0.00002 0.00001 -0.00004 0.00001 2.25305 R16 2.25300 -0.00016 0.00000 -0.00013 0.00070 2.25371 A1 1.55717 0.00005 -0.00001 -0.00009 0.00043 1.55760 A2 1.57123 0.00002 -0.00003 0.00045 -0.00050 1.57072 A3 1.58520 -0.00013 0.00001 -0.00100 -0.00044 1.58476 A4 1.56963 0.00002 0.00004 0.00098 0.00050 1.57014 A5 1.58556 -0.00010 0.00001 -0.00036 -0.00069 1.58487 A6 1.57407 -0.00010 -0.00003 -0.00137 -0.00078 1.57328 A7 1.55527 0.00018 -0.00001 0.00144 0.00069 1.55596 A8 1.56826 0.00006 0.00003 -0.00006 0.00078 1.56904 A9 1.56645 0.00007 0.00010 0.00318 0.00231 1.56875 A10 1.57145 0.00008 -0.00013 -0.00172 -0.00229 1.56916 A11 1.56899 -0.00003 0.00007 0.00043 0.00120 1.57018 A12 1.57630 -0.00012 -0.00004 -0.00190 -0.00122 1.57509 A13 2.07616 -0.00010 0.00001 -0.00074 -0.00074 2.07542 A14 2.07761 -0.00004 -0.00001 -0.00006 0.00002 2.07763 A15 2.11029 -0.00011 0.00001 -0.00050 -0.00045 2.10984 A16 1.70160 0.00010 -0.00001 0.00058 0.00051 1.70211 A17 1.70562 0.00013 -0.00002 0.00036 0.00036 1.70598 A18 1.70574 0.00009 0.00000 0.00076 0.00065 1.70639 A19 2.10847 0.00002 0.00001 0.00004 0.00008 2.10855 A20 2.07954 -0.00021 0.00002 -0.00124 -0.00120 2.07834 A21 2.07644 -0.00009 -0.00001 -0.00021 -0.00018 2.07626 A22 1.70734 0.00011 0.00000 0.00008 0.00009 1.70743 A23 1.70451 0.00007 -0.00002 0.00103 0.00089 1.70540 A24 1.70063 0.00018 0.00000 0.00072 0.00069 1.70132 A25 3.13308 0.00045 0.00006 0.00559 0.00535 3.13843 A26 3.14159 0.00018 0.00000 0.00644 0.00000 3.14159 A27 3.13348 0.00040 0.00008 0.00495 0.00431 3.13778 A28 3.14057 0.00019 -0.00001 0.00544 0.00009 3.14066 A29 3.14529 -0.00008 -0.00007 -0.00092 -0.00128 3.14401 A30 3.14775 -0.00004 -0.00017 -0.00362 -0.00350 3.14425 A31 3.13790 0.00015 -0.00003 0.00144 0.00002 3.13792 D1 -1.01892 -0.00001 -0.00010 0.00026 0.00021 -1.01871 D2 1.04988 0.00000 -0.00011 0.00037 0.00028 1.05016 D3 -3.12528 0.00000 -0.00010 0.00096 0.00086 -3.12442 D4 0.54752 0.00006 0.00000 0.00343 0.00252 0.55005 D5 2.61632 0.00007 0.00000 0.00355 0.00260 2.61892 D6 -1.55884 0.00007 0.00000 0.00414 0.00317 -1.55566 D7 2.11652 0.00003 0.00007 0.00387 0.00371 2.12023 D8 -2.09787 0.00005 0.00006 0.00398 0.00379 -2.09409 D9 0.01016 0.00004 0.00007 0.00458 0.00436 0.01452 D10 -2.59038 -0.00009 0.00003 0.00199 0.00250 -2.58788 D11 -0.52158 -0.00008 0.00002 0.00210 0.00258 -0.51901 D12 1.58644 -0.00008 0.00003 0.00270 0.00315 1.58960 D13 -1.01426 0.00003 0.00001 0.00007 0.00009 -1.01417 D14 1.09829 -0.00004 0.00000 -0.00156 -0.00155 1.09674 D15 -3.11604 -0.00003 0.00000 -0.00162 -0.00168 -3.11771 D16 1.05505 0.00003 0.00000 -0.00003 0.00005 1.05510 D17 -3.11558 -0.00005 -0.00001 -0.00166 -0.00160 -3.11718 D18 -1.04672 -0.00004 0.00000 -0.00172 -0.00172 -1.04845 D19 -3.12200 0.00007 0.00004 0.00108 0.00125 -3.12075 D20 -1.00944 0.00000 0.00003 -0.00055 -0.00040 -1.00984 D21 1.05941 0.00001 0.00003 -0.00061 -0.00052 1.05889 D22 0.00554 0.00002 0.00010 -0.00045 -0.00040 0.00514 D23 2.11619 0.00000 0.00012 -0.00156 -0.00141 2.11478 D24 -2.09757 -0.00002 0.00012 -0.00185 -0.00167 -2.09924 D25 -1.56095 -0.00005 -0.00001 -0.00361 -0.00269 -1.56365 D26 0.54969 -0.00007 0.00001 -0.00472 -0.00370 0.54599 D27 2.61912 -0.00009 0.00002 -0.00501 -0.00396 2.61515 D28 -3.12989 -0.00002 -0.00007 -0.00407 -0.00390 -3.13379 D29 -1.01924 -0.00005 -0.00005 -0.00518 -0.00491 -1.02416 D30 1.05018 -0.00006 -0.00005 -0.00547 -0.00517 1.04500 D31 1.57695 0.00010 -0.00003 -0.00217 -0.00267 1.57428 D32 -2.59559 0.00008 -0.00001 -0.00328 -0.00368 -2.59927 D33 -0.52617 0.00006 -0.00001 -0.00357 -0.00395 -0.53011 D34 1.57860 -0.00002 -0.00003 0.00072 0.00240 1.58100 D35 -1.56669 0.00006 0.00004 0.00164 0.00368 -1.56301 D36 0.00731 -0.00004 0.00001 0.00032 0.00294 0.01025 D37 -3.13497 0.00000 0.00001 0.00172 0.00294 -3.13203 D38 0.01127 0.00000 0.00002 0.00337 0.01499 0.02625 D39 0.92486 -0.00003 0.01641 -0.00023 0.01492 0.93978 D40 -2.21561 -0.00008 0.01642 -0.00067 0.01467 -2.20094 D41 2.48203 0.00002 0.01641 -0.00032 0.01535 2.49738 D42 -0.66034 0.00010 0.01641 0.00078 0.01536 -0.64498 D43 -0.22640 0.00000 0.00199 0.03905 0.03554 -0.19086 D44 -1.56142 0.00002 0.00005 0.00112 0.00211 -1.55931 D45 1.58388 -0.00006 -0.00002 0.00020 0.00082 1.58470 D46 0.00978 0.00004 0.00002 0.00158 0.00162 0.01140 D47 -3.13113 0.00000 0.00001 0.00018 0.00162 -3.12951 D48 -1.56625 0.00003 0.00000 0.00018 0.00017 -1.56609 D49 1.57420 0.00008 0.00000 0.00063 0.00043 1.57463 D50 -3.12342 -0.00002 0.00001 0.00027 -0.00026 -3.12369 D51 0.01894 -0.00010 0.00001 -0.00082 -0.00027 0.01867 Item Value Threshold Converged? Maximum Force 0.001285 0.002500 YES RMS Force 0.000176 0.001667 YES Maximum Displacement 0.023490 0.010000 NO RMS Displacement 0.004447 0.006667 YES Predicted change in Energy=-1.839900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.305959 0.555189 -0.000208 2 15 0 -0.307721 0.544188 2.480894 3 15 0 -0.309959 0.563464 -2.480752 4 6 0 -0.501562 2.654105 0.036779 5 6 0 1.793010 0.755077 0.002320 6 6 0 -0.104760 -1.543443 -0.038814 7 6 0 -2.406316 0.362937 -0.001159 8 8 0 -3.593858 0.253122 -0.001697 9 8 0 -0.608395 3.841122 0.057656 10 8 0 2.979285 0.868044 0.003751 11 8 0 0.013522 -2.729624 -0.060586 12 17 0 1.373293 1.804333 3.650128 13 17 0 -2.220228 1.410495 3.649844 14 17 0 -0.082045 -1.510989 3.705436 15 17 0 -0.492893 2.623232 -3.704298 16 17 0 1.579254 -0.348560 -3.655428 17 17 0 -2.021679 -0.656923 -3.645880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.481126 0.000000 3 P 2.480561 4.961683 0.000000 4 C 2.108335 3.234659 3.278026 0.000000 5 C 2.108467 3.255898 3.259577 2.978683 0.000000 6 C 2.108608 3.278464 3.231752 4.216939 2.981009 7 C 2.109137 3.255386 3.253198 2.979761 4.217596 8 O 3.301746 4.128762 4.126259 3.915162 5.410205 9 O 3.300330 4.102714 4.156396 1.191998 3.910688 10 O 3.300109 4.128623 4.133358 3.912467 1.191643 11 O 3.300865 4.156942 4.099545 5.409189 3.913269 12 Cl 4.207754 2.404346 6.477714 4.158543 3.818848 13 Cl 4.209377 2.403043 6.476943 4.189823 5.462608 14 Cl 4.248650 2.402954 6.528723 5.566242 4.729054 15 Cl 4.246414 6.527887 2.402743 3.741214 4.738604 16 Cl 4.210870 6.481676 2.404325 5.194053 3.826595 17 Cl 4.207593 6.474386 2.403509 5.180313 5.463969 6 7 8 9 10 6 C 0.000000 7 C 2.988789 0.000000 8 O 3.924644 1.192610 0.000000 9 O 5.408927 3.915833 4.668004 0.000000 10 O 3.915152 5.409237 6.601846 4.659780 0.000000 11 O 1.192263 3.927223 4.681179 6.601172 4.662950 12 Cl 5.196204 5.449308 6.357254 4.580551 4.092910 13 Cl 5.177563 3.802872 4.069414 4.627069 6.373632 14 Cl 3.744460 4.759483 5.402570 6.498341 5.360412 15 Cl 5.563056 4.741662 5.379838 3.955868 5.374600 16 Cl 4.164558 5.453868 6.361828 6.010511 4.102414 17 Cl 4.179883 3.804215 4.071854 5.995495 6.376125 11 12 13 14 15 11 O 0.000000 12 Cl 6.014577 0.000000 13 Cl 5.991454 3.615038 0.000000 14 Cl 3.959435 3.621109 3.620771 0.000000 15 Cl 6.495087 7.631567 7.651002 8.494983 0.000000 16 Cl 4.587360 7.618958 8.420056 7.635017 3.623220 17 Cl 4.614377 8.415186 7.585594 7.650717 3.619395 16 17 16 Cl 0.000000 17 Cl 3.614125 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000109 0.000578 -0.001803 2 15 0 -2.480919 0.019137 0.010036 3 15 0 2.480595 -0.018027 -0.007267 4 6 0 -0.045997 -1.974816 -0.737174 5 6 0 -0.004004 0.732216 -1.979256 6 6 0 0.047832 1.978140 0.728400 7 6 0 0.002614 -0.738536 1.973586 8 8 0 0.004035 -1.155426 3.090957 9 8 0 -0.072033 -3.090332 -1.156467 10 8 0 -0.006332 1.145720 -3.096853 11 8 0 0.074756 3.097872 1.137014 12 17 0 -3.656227 -0.381347 -2.048883 13 17 0 -3.653002 -1.587430 1.359028 14 17 0 -3.696532 1.972984 0.702105 15 17 0 3.695176 -1.957440 -0.739828 16 17 0 3.658611 1.619579 -1.315434 17 17 0 3.651633 0.333324 2.062050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2767430 0.1227507 0.1226794 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.0358515704 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5045. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.522100910 A.U. after 15 cycles Convg = 0.6683D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5045. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000318956 0.000325650 0.000053730 2 15 0.000165879 0.000054950 -0.000125668 3 15 0.000057465 -0.000051994 0.000034643 4 6 0.000229871 -0.000485235 0.000189340 5 6 -0.001188514 -0.000346607 -0.000092655 6 6 0.000047257 -0.000007216 -0.000089925 7 6 -0.000814065 -0.000502630 -0.000006653 8 8 0.000943615 0.000191789 -0.000001390 9 8 -0.000144801 0.000537929 -0.000121244 10 8 0.001249906 0.000204536 0.000020536 11 8 -0.000065401 0.000021953 0.000110885 12 17 0.000005799 -0.000020671 -0.000013490 13 17 -0.000149164 0.000064081 0.000071193 14 17 -0.000000335 -0.000067843 -0.000000826 15 17 0.000035664 0.000113398 -0.000050691 16 17 0.000018365 0.000025555 0.000057446 17 17 -0.000072584 -0.000057646 -0.000035229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249906 RMS 0.000342902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001263690 RMS 0.000182831 Search for a local minimum. Step number 21 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 20 Trust test=-4.89D+00 RLast= 5.27D-02 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.90577. Iteration 1 RMS(Cart)= 0.00368913 RMS(Int)= 0.00088518 Iteration 2 RMS(Cart)= 0.00085527 RMS(Int)= 0.00008252 Iteration 3 RMS(Cart)= 0.00005734 RMS(Int)= 0.00002008 Iteration 4 RMS(Cart)= 0.00000348 RMS(Int)= 0.00001912 Iteration 5 RMS(Cart)= 0.00000334 RMS(Int)= 0.00001877 Iteration 6 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001874 Iteration 7 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68865 -0.00007 0.00053 0.00000 0.00053 4.68918 R2 4.68758 -0.00001 -0.00020 0.00000 -0.00020 4.68738 R3 3.98418 0.00005 0.00022 0.00000 0.00022 3.98440 R4 3.98442 0.00005 0.00000 0.00000 0.00000 3.98442 R5 3.98469 -0.00002 0.00035 0.00000 0.00035 3.98504 R6 3.98569 -0.00010 0.00038 0.00000 0.00038 3.98607 R7 4.54356 -0.00001 0.00059 0.00000 0.00059 4.54415 R8 4.54109 0.00017 0.00015 0.00000 0.00015 4.54124 R9 4.54093 0.00006 0.00067 0.00000 0.00067 4.54160 R10 4.54053 0.00012 0.00041 0.00000 0.00041 4.54094 R11 4.54352 -0.00003 0.00074 0.00000 0.00074 4.54425 R12 4.54197 0.00010 0.00038 0.00000 0.00038 4.54235 R13 2.25255 0.00055 -0.00007 0.00000 -0.00007 2.25248 R14 2.25188 0.00126 0.00000 0.00000 0.00000 2.25188 R15 2.25305 -0.00003 -0.00001 0.00000 -0.00001 2.25304 R16 2.25371 -0.00096 -0.00064 0.00000 -0.00064 2.25307 A1 1.55760 0.00000 -0.00039 0.00000 -0.00039 1.55721 A2 1.57072 0.00003 0.00046 0.00000 0.00046 1.57118 A3 1.58476 -0.00008 0.00040 0.00000 0.00039 1.58516 A4 1.57014 0.00002 -0.00046 0.00000 -0.00046 1.56968 A5 1.58487 -0.00002 0.00063 0.00000 0.00063 1.58550 A6 1.57328 -0.00011 0.00071 0.00000 0.00071 1.57399 A7 1.55596 0.00010 -0.00062 0.00000 -0.00062 1.55534 A8 1.56904 0.00005 -0.00071 0.00000 -0.00071 1.56834 A9 1.56875 0.00003 -0.00209 0.00000 -0.00209 1.56667 A10 1.56916 0.00012 0.00207 0.00000 0.00207 1.57123 A11 1.57018 -0.00002 -0.00108 0.00000 -0.00108 1.56910 A12 1.57509 -0.00013 0.00110 0.00000 0.00110 1.57619 A13 2.07542 0.00001 0.00067 0.00000 0.00067 2.07609 A14 2.07763 -0.00001 -0.00001 0.00000 -0.00001 2.07761 A15 2.10984 -0.00010 0.00041 0.00000 0.00041 2.11025 A16 1.70211 0.00002 -0.00046 0.00000 -0.00046 1.70165 A17 1.70598 0.00006 -0.00033 0.00000 -0.00033 1.70566 A18 1.70639 0.00006 -0.00059 0.00000 -0.00059 1.70580 A19 2.10855 -0.00001 -0.00008 0.00000 -0.00008 2.10847 A20 2.07834 -0.00012 0.00109 0.00000 0.00109 2.07943 A21 2.07626 0.00000 0.00016 0.00000 0.00016 2.07642 A22 1.70743 0.00007 -0.00008 0.00000 -0.00008 1.70735 A23 1.70540 0.00002 -0.00081 0.00000 -0.00081 1.70459 A24 1.70132 0.00008 -0.00063 0.00000 -0.00063 1.70069 A25 3.13843 0.00019 -0.00484 0.00000 -0.00472 3.13370 A26 3.14159 0.00017 0.00000 0.00000 0.00000 3.14159 A27 3.13778 0.00016 -0.00390 0.00000 -0.00404 3.13375 A28 3.14066 0.00020 -0.00008 0.00000 -0.00008 3.14058 A29 3.14401 -0.00007 0.00116 0.00000 0.00116 3.14517 A30 3.14425 -0.00001 0.00317 0.00000 0.00317 3.14742 A31 3.13792 0.00015 -0.00002 0.00000 -0.00002 3.13790 D1 -1.01871 0.00000 -0.00019 0.00000 -0.00019 -1.01890 D2 1.05016 0.00003 -0.00026 0.00000 -0.00026 1.04990 D3 -3.12442 0.00001 -0.00078 0.00000 -0.00078 -3.12520 D4 0.55005 0.00003 -0.00229 0.00000 -0.00229 0.54776 D5 2.61892 0.00006 -0.00235 0.00000 -0.00235 2.61656 D6 -1.55566 0.00003 -0.00287 0.00000 -0.00287 -1.55854 D7 2.12023 0.00001 -0.00336 0.00000 -0.00336 2.11687 D8 -2.09409 0.00004 -0.00343 0.00000 -0.00343 -2.09751 D9 0.01452 0.00001 -0.00395 0.00000 -0.00395 0.01057 D10 -2.58788 -0.00012 -0.00227 0.00000 -0.00227 -2.59014 D11 -0.51901 -0.00009 -0.00234 0.00000 -0.00234 -0.52134 D12 1.58960 -0.00011 -0.00286 0.00000 -0.00286 1.58674 D13 -1.01417 0.00002 -0.00008 0.00000 -0.00008 -1.01425 D14 1.09674 -0.00005 0.00141 0.00000 0.00141 1.09815 D15 -3.11771 -0.00003 0.00152 0.00000 0.00152 -3.11619 D16 1.05510 0.00004 -0.00004 0.00000 -0.00004 1.05505 D17 -3.11718 -0.00003 0.00145 0.00000 0.00145 -3.11573 D18 -1.04845 -0.00001 0.00156 0.00000 0.00156 -1.04689 D19 -3.12075 0.00005 -0.00113 0.00000 -0.00113 -3.12188 D20 -1.00984 -0.00001 0.00036 0.00000 0.00036 -1.00948 D21 1.05889 0.00000 0.00047 0.00000 0.00047 1.05936 D22 0.00514 0.00000 0.00036 0.00000 0.00036 0.00551 D23 2.11478 -0.00003 0.00128 0.00000 0.00128 2.11606 D24 -2.09924 -0.00002 0.00151 0.00000 0.00152 -2.09773 D25 -1.56365 -0.00002 0.00244 0.00000 0.00244 -1.56121 D26 0.54599 -0.00005 0.00335 0.00000 0.00335 0.54934 D27 2.61515 -0.00005 0.00359 0.00000 0.00359 2.61874 D28 -3.13379 0.00000 0.00353 0.00000 0.00353 -3.13026 D29 -1.02416 -0.00004 0.00445 0.00000 0.00445 -1.01971 D30 1.04500 -0.00003 0.00469 0.00000 0.00468 1.04969 D31 1.57428 0.00012 0.00242 0.00000 0.00242 1.57670 D32 -2.59927 0.00009 0.00334 0.00000 0.00334 -2.59594 D33 -0.53011 0.00010 0.00357 0.00000 0.00357 -0.52654 D34 1.58100 -0.00001 -0.00218 0.00000 -0.00217 1.57883 D35 -1.56301 0.00006 -0.00334 0.00000 -0.00333 -1.56634 D36 0.01025 -0.00005 -0.00266 0.00000 -0.00265 0.00759 D37 -3.13203 0.00001 -0.00266 0.00000 -0.00265 -3.13468 D38 0.02625 0.00000 -0.01357 0.00000 -0.01361 0.01264 D39 0.93978 -0.00002 -0.01352 0.00000 -0.01352 0.92626 D40 -2.20094 -0.00003 -0.01329 0.00000 -0.01329 -2.21423 D41 2.49738 -0.00002 -0.01391 0.00000 -0.01391 2.48347 D42 -0.64498 0.00007 -0.01391 0.00000 -0.01391 -0.65889 D43 -0.19086 0.00000 -0.03219 0.00000 -0.03219 -0.22305 D44 -1.55931 0.00001 -0.00191 0.00000 -0.00190 -1.56121 D45 1.58470 -0.00006 -0.00074 0.00000 -0.00074 1.58396 D46 0.01140 0.00005 -0.00147 0.00000 -0.00146 0.00994 D47 -3.12951 -0.00001 -0.00147 0.00000 -0.00146 -3.13097 D48 -1.56609 0.00002 -0.00015 0.00000 -0.00015 -1.56624 D49 1.57463 0.00003 -0.00039 0.00000 -0.00039 1.57424 D50 -3.12369 0.00002 0.00024 0.00000 0.00024 -3.12345 D51 0.01867 -0.00007 0.00024 0.00000 0.00024 0.01891 Item Value Threshold Converged? Maximum Force 0.001264 0.002500 YES RMS Force 0.000183 0.001667 YES Maximum Displacement 0.021498 0.010000 NO RMS Displacement 0.004032 0.006667 YES Predicted change in Energy=-1.282699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.306389 0.555268 -0.000286 2 15 0 -0.309635 0.544241 2.481093 3 15 0 -0.311720 0.562714 -2.480725 4 6 0 -0.499826 2.654489 0.037432 5 6 0 1.792368 0.757357 0.002547 6 6 0 -0.100699 -1.543101 -0.039620 7 6 0 -2.406747 0.360833 -0.001540 8 8 0 -3.593830 0.249728 -0.002249 9 8 0 -0.599814 3.842057 0.058695 10 8 0 2.978522 0.871568 0.004151 11 8 0 0.024898 -2.728518 -0.061752 12 17 0 1.371839 1.801976 3.652902 13 17 0 -2.221778 1.413070 3.648929 14 17 0 -0.088459 -1.511170 3.706764 15 17 0 -0.492484 2.622602 -3.704819 16 17 0 1.573902 -0.353638 -3.658596 17 17 0 -2.027162 -0.653706 -3.644939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.481405 0.000000 3 P 2.480456 4.961853 0.000000 4 C 2.108452 3.234315 3.279028 0.000000 5 C 2.108466 3.256842 3.260631 2.975648 0.000000 6 C 2.108793 3.279428 3.230785 4.217227 2.979527 7 C 2.109338 3.254994 3.252114 2.983073 4.217797 8 O 3.301610 4.127913 4.124687 3.918841 5.410068 9 O 3.300387 4.102170 4.157613 1.191959 3.903980 10 O 3.300107 4.129693 4.134694 3.908814 1.191642 11 O 3.301027 4.157995 4.098407 5.409430 3.908887 12 Cl 4.209099 2.404659 6.480086 4.159511 3.820100 13 Cl 4.209669 2.403122 6.476425 4.189170 5.462548 14 Cl 4.249691 2.403311 6.529613 5.566501 4.733386 15 Cl 4.246418 6.528286 2.402961 3.742394 4.737536 16 Cl 4.212463 6.484573 2.404715 5.197096 3.832233 17 Cl 4.207871 6.474044 2.403709 5.180422 5.466632 6 7 8 9 10 6 C 0.000000 7 C 2.990697 0.000000 8 O 3.926525 1.192272 0.000000 9 O 5.409131 3.922697 4.676823 0.000000 10 O 3.913329 5.409437 6.601707 4.650943 0.000000 11 O 1.192257 3.931998 4.687076 6.601304 4.657129 12 Cl 5.195443 5.450647 6.358260 4.579046 4.093956 13 Cl 5.181054 3.803596 4.070258 4.628231 6.373442 14 Cl 3.746540 4.757139 5.398626 6.498225 5.365926 15 Cl 5.562396 4.742812 5.381254 3.957604 5.373124 16 Cl 4.161261 5.452531 6.359118 6.012250 4.109721 17 Cl 4.183373 3.801017 4.066919 5.997176 6.379592 11 12 13 14 15 11 O 0.000000 12 Cl 6.011512 0.000000 13 Cl 5.997455 3.614602 0.000000 14 Cl 3.961881 3.621092 3.620163 0.000000 15 Cl 6.494158 7.634473 7.650558 8.496050 0.000000 16 Cl 4.580038 7.625320 8.421899 7.638839 3.623547 17 Cl 4.621149 8.416773 7.583532 7.651232 3.618428 16 17 16 Cl 0.000000 17 Cl 3.613570 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000201 0.000424 -0.002444 2 15 0 -2.481098 0.020034 0.009371 3 15 0 2.480581 -0.018821 -0.004970 4 6 0 -0.047148 -2.033994 -0.554235 5 6 0 -0.004392 0.544046 -2.039619 6 6 0 0.049158 2.038316 0.537564 7 6 0 0.003182 -0.550922 2.033561 8 8 0 0.004872 -0.861395 3.184698 9 8 0 -0.073863 -3.181603 -0.875242 10 8 0 -0.006991 0.851288 -3.190968 11 8 0 0.076722 3.192850 0.833821 12 17 0 -3.659373 -0.566337 -2.003147 13 17 0 -3.652187 -1.456978 1.500003 14 17 0 -3.697338 2.028389 0.522376 15 17 0 3.695207 -2.017251 -0.557402 16 17 0 3.661936 1.493416 -1.454174 17 17 0 3.651083 0.517006 2.024964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2767670 0.1227037 0.1226382 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 963.9655983866 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5044. LDataN: DoStor=F MaxTD1= 5 Len= 102 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: 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= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.522112513 A.U. after 16 cycles Convg = 0.2236D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 676 LenP2D= 5044. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000317283 0.000268231 0.000094647 2 15 0.000162055 -0.000053091 -0.000013100 3 15 0.000045463 0.000047506 -0.000127641 4 6 0.000340211 -0.000608269 0.000142763 5 6 -0.001254599 -0.000384916 -0.000092602 6 6 0.000168854 0.000073299 -0.000041766 7 6 -0.000063461 -0.000404726 -0.000002555 8 8 0.000221089 0.000140859 -0.000001416 9 8 -0.000242546 0.000623900 -0.000123979 10 8 0.001273811 0.000195645 0.000019567 11 8 -0.000171176 -0.000004087 0.000115367 12 17 -0.000024213 -0.000031460 -0.000080068 13 17 -0.000139368 0.000068401 0.000043896 14 17 0.000019088 0.000007065 -0.000060077 15 17 0.000040421 0.000062574 -0.000013972 16 17 -0.000015074 0.000053131 0.000119538 17 17 -0.000043271 -0.000054062 0.000021396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273811 RMS 0.000312304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001286723 RMS 0.000175186 Search for a local minimum. Step number 22 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Eigenvalues --- 0.00000 0.00026 0.00205 0.00230 0.00230 Eigenvalues --- 0.00230 0.00266 0.01358 0.02598 0.02686 Eigenvalues --- 0.03081 0.03144 0.03245 0.05011 0.07820 Eigenvalues --- 0.10365 0.10887 0.11611 0.12356 0.14050 Eigenvalues --- 0.14219 0.14232 0.15153 0.15462 0.15490 Eigenvalues --- 0.15725 0.16527 0.16888 0.17394 0.18992 Eigenvalues --- 0.24680 0.24974 0.24998 0.25005 0.25180 Eigenvalues --- 0.25757 0.30320 0.30381 0.30389 0.30411 Eigenvalues --- 0.30435 0.98217 1.01398 1.08738 1.57719 Eigenvalues --- 999.77071 999.91430 999.96683 999.99337 999.99733 Eigenvalues --- 999.99868 999.99881 999.99985 999.99988 999.99994 Eigenvalues --- 999.99994 999.99995 999.99996 999.99996 999.99997 Eigenvalues --- 999.99998 999.99998 999.99998 999.99998 999.99999 Eigenvalues --- 999.999991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.000011000.000011000.000011000.00002 Eigenvalues --- 1000.000021000.000031000.000031000.000041000.00004 Eigenvalues --- 1000.000061000.000091000.000091000.000361000.00037 Eigenvalues --- 1000.000591000.001081000.001441000.003761000.00541 Eigenvalues --- 1000.019461000.106361000.21079 RFO step: Lambda=-1.00737730D-04. Quartic linear search produced a step of 0.05192. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.245 Iteration 1 RMS(Cart)= 0.00089199 RMS(Int)= 0.00493737 Iteration 2 RMS(Cart)= 0.00052429 RMS(Int)= 0.00019827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68918 -0.00011 0.00000 -0.00022 -0.00020 4.68897 R2 4.68738 0.00000 0.00000 0.00006 0.00005 4.68744 R3 3.98440 0.00001 0.00000 -0.00002 -0.00003 3.98436 R4 3.98442 0.00000 0.00000 0.00005 0.00000 3.98442 R5 3.98504 -0.00007 0.00000 -0.00012 -0.00009 3.98495 R6 3.98607 -0.00013 0.00000 -0.00028 -0.00020 3.98588 R7 4.54415 -0.00007 0.00000 -0.00018 -0.00018 4.54397 R8 4.54124 0.00015 0.00000 0.00008 0.00008 4.54132 R9 4.54160 -0.00003 0.00000 -0.00015 -0.00015 4.54145 R10 4.54094 0.00006 0.00000 -0.00003 -0.00004 4.54090 R11 4.54425 -0.00009 0.00000 -0.00023 -0.00023 4.54403 R12 4.54235 0.00005 0.00000 -0.00005 -0.00005 4.54230 R13 2.25248 0.00064 0.00000 0.00009 0.00008 2.25255 R14 2.25188 0.00129 0.00000 0.00026 0.00000 2.25188 R15 2.25304 -0.00002 0.00000 0.00000 0.00000 2.25304 R16 2.25307 -0.00023 0.00000 -0.00004 -0.00004 2.25303 A1 1.55721 0.00005 0.00000 0.00009 0.00018 1.55739 A2 1.57118 0.00002 0.00000 -0.00003 -0.00011 1.57107 A3 1.58516 -0.00013 0.00000 -0.00024 -0.00018 1.58497 A4 1.56968 0.00002 0.00000 0.00018 0.00011 1.56979 A5 1.58550 -0.00010 0.00000 -0.00021 -0.00026 1.58524 A6 1.57399 -0.00010 0.00000 -0.00037 -0.00028 1.57371 A7 1.55534 0.00018 0.00000 0.00036 0.00026 1.55560 A8 1.56834 0.00006 0.00000 0.00022 0.00028 1.56862 A9 1.56667 0.00007 0.00001 0.00077 0.00058 1.56725 A10 1.57123 0.00008 -0.00001 -0.00043 -0.00064 1.57059 A11 1.56910 -0.00003 0.00001 0.00028 0.00047 1.56957 A12 1.57619 -0.00012 -0.00001 -0.00062 -0.00040 1.57578 A13 2.07609 -0.00009 0.00000 -0.00019 -0.00018 2.07591 A14 2.07761 -0.00003 0.00000 0.00002 0.00002 2.07764 A15 2.11025 -0.00011 0.00000 -0.00027 -0.00026 2.10999 A16 1.70165 0.00009 0.00000 0.00024 0.00023 1.70187 A17 1.70566 0.00012 0.00000 0.00014 0.00014 1.70579 A18 1.70580 0.00009 0.00000 0.00019 0.00019 1.70598 A19 2.10847 0.00001 0.00000 -0.00002 -0.00001 2.10846 A20 2.07943 -0.00020 -0.00001 -0.00051 -0.00051 2.07892 A21 2.07642 -0.00007 0.00000 0.00003 0.00003 2.07645 A22 1.70735 0.00011 0.00000 -0.00002 -0.00002 1.70732 A23 1.70459 0.00007 0.00000 0.00037 0.00037 1.70496 A24 1.70069 0.00017 0.00000 0.00030 0.00030 1.70099 A25 3.13370 0.00043 0.00003 0.00189 0.00182 3.13553 A26 3.14159 0.00018 0.00000 0.00106 0.00000 3.14159 A27 3.13375 0.00038 0.00001 0.00148 0.00153 3.13528 A28 3.14058 0.00019 0.00000 0.00052 -0.00034 3.14024 A29 3.14517 -0.00008 -0.00001 -0.00040 -0.00039 3.14478 A30 3.14742 -0.00004 -0.00002 -0.00105 -0.00105 3.14637 A31 3.13790 0.00015 0.00000 0.00034 -0.00006 3.13784 D1 -1.01890 -0.00002 0.00000 -0.00153 -0.00150 -1.02040 D2 1.04990 0.00001 0.00000 -0.00133 -0.00131 1.04859 D3 -3.12520 0.00000 0.00000 -0.00129 -0.00126 -3.12646 D4 0.54776 0.00005 0.00001 -0.00076 -0.00092 0.54684 D5 2.61656 0.00007 0.00001 -0.00056 -0.00073 2.61583 D6 -1.55854 0.00007 0.00002 -0.00052 -0.00068 -1.55922 D7 2.11687 0.00002 0.00002 -0.00048 -0.00045 2.11642 D8 -2.09751 0.00005 0.00002 -0.00028 -0.00026 -2.09778 D9 0.01057 0.00004 0.00002 -0.00024 -0.00022 0.01035 D10 -2.59014 -0.00010 0.00001 -0.00110 -0.00086 -2.59100 D11 -0.52134 -0.00008 0.00001 -0.00090 -0.00067 -0.52201 D12 1.58674 -0.00008 0.00002 -0.00086 -0.00062 1.58612 D13 -1.01425 0.00003 0.00000 0.00010 0.00009 -1.01416 D14 1.09815 -0.00004 -0.00001 -0.00068 -0.00068 1.09747 D15 -3.11619 -0.00003 -0.00001 -0.00063 -0.00064 -3.11683 D16 1.05505 0.00003 0.00000 0.00025 0.00025 1.05530 D17 -3.11573 -0.00005 -0.00001 -0.00054 -0.00052 -3.11625 D18 -1.04689 -0.00003 -0.00001 -0.00049 -0.00048 -1.04737 D19 -3.12188 0.00007 0.00001 0.00049 0.00048 -3.12140 D20 -1.00948 0.00000 0.00000 -0.00029 -0.00028 -1.00976 D21 1.05936 0.00001 0.00000 -0.00024 -0.00025 1.05911 D22 0.00551 0.00002 0.00000 0.00154 0.00151 0.00701 D23 2.11606 -0.00001 -0.00001 0.00096 0.00093 2.11699 D24 -2.09773 -0.00001 -0.00001 0.00095 0.00093 -2.09680 D25 -1.56121 -0.00004 -0.00001 0.00077 0.00093 -1.56028 D26 0.54934 -0.00007 -0.00002 0.00019 0.00036 0.54970 D27 2.61874 -0.00008 -0.00002 0.00019 0.00035 2.61910 D28 -3.13026 -0.00002 -0.00002 0.00049 0.00046 -3.12980 D29 -1.01971 -0.00005 -0.00002 -0.00009 -0.00011 -1.01982 D30 1.04969 -0.00005 -0.00003 -0.00010 -0.00012 1.04957 D31 1.57670 0.00011 -0.00001 0.00111 0.00087 1.57757 D32 -2.59594 0.00008 -0.00002 0.00053 0.00030 -2.59564 D33 -0.52654 0.00007 -0.00002 0.00053 0.00029 -0.52625 D34 1.57883 -0.00002 0.00001 -0.00007 -0.00005 1.57878 D35 -1.56634 0.00006 0.00002 0.00033 0.00033 -1.56600 D36 0.00759 -0.00004 0.00001 -0.00003 0.00006 0.00766 D37 -3.13468 0.00000 0.00001 0.00012 0.00006 -3.13462 D38 0.01264 0.00000 0.00007 0.00129 0.00140 0.01404 D39 0.92626 -0.00003 0.00007 -0.02499 -0.02446 0.90180 D40 -2.21423 -0.00008 0.00007 -0.02511 -0.02454 -2.23876 D41 2.48347 0.00002 0.00008 -0.02491 -0.02428 2.45920 D42 -0.65889 0.00010 0.00008 -0.02474 -0.02427 -0.68317 D43 -0.22305 0.00000 0.00017 -0.20611 -0.20615 -0.42920 D44 -1.56121 0.00002 0.00001 0.00017 0.00017 -1.56104 D45 1.58396 -0.00006 0.00000 -0.00023 -0.00022 1.58374 D46 0.00994 0.00004 0.00001 0.00015 0.00007 0.01001 D47 -3.13097 0.00000 0.00001 -0.00001 0.00007 -3.13090 D48 -1.56624 0.00003 0.00000 0.00004 0.00006 -1.56618 D49 1.57424 0.00008 0.00000 0.00016 0.00014 1.57438 D50 -3.12345 -0.00002 0.00000 -0.00004 -0.00013 -3.12357 D51 0.01891 -0.00010 0.00000 -0.00020 -0.00013 0.01879 Item Value Threshold Converged? Maximum Force 0.001287 0.002500 YES RMS Force 0.000175 0.001667 YES Maximum Displacement 0.008449 0.010000 YES RMS Displacement 0.001384 0.006667 YES Predicted change in Energy=-1.928114D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4814 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.4805 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1085 -DE/DX = 0.0 ! ! R4 R(1,5) 2.1085 -DE/DX = 0.0 ! ! R5 R(1,6) 2.1088 -DE/DX = -0.0001 ! ! R6 R(1,7) 2.1093 -DE/DX = -0.0001 ! ! R7 R(2,12) 2.4047 -DE/DX = -0.0001 ! ! R8 R(2,13) 2.4031 -DE/DX = 0.0002 ! ! R9 R(2,14) 2.4033 -DE/DX = 0.0 ! ! R10 R(3,15) 2.403 -DE/DX = 0.0001 ! ! R11 R(3,16) 2.4047 -DE/DX = -0.0001 ! ! R12 R(3,17) 2.4037 -DE/DX = 0.0 ! ! R13 R(4,9) 1.192 -DE/DX = 0.0006 ! ! R14 R(5,10) 1.1916 -DE/DX = 0.0013 ! ! R15 R(6,11) 1.1923 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1923 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 89.2216 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 90.022 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.8227 -DE/DX = -0.0001 ! ! A4 A(2,1,7) 89.936 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.8425 -DE/DX = -0.0001 ! ! A6 A(3,1,5) 90.1831 -DE/DX = -0.0001 ! ! A7 A(3,1,6) 89.1144 -DE/DX = 0.0002 ! ! A8 A(3,1,7) 89.8592 -DE/DX = 0.0001 ! ! A9 A(4,1,5) 89.7634 -DE/DX = 0.0001 ! ! A10 A(4,1,7) 90.0248 -DE/DX = 0.0001 ! ! A11 A(5,1,6) 89.903 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.3089 -DE/DX = -0.0001 ! ! A13 A(1,2,12) 118.9511 -DE/DX = -0.0001 ! ! A14 A(1,2,13) 119.0384 -DE/DX = 0.0 ! ! A15 A(1,2,14) 120.9084 -DE/DX = -0.0001 ! ! A16 A(12,2,13) 97.4971 -DE/DX = 0.0001 ! ! A17 A(12,2,14) 97.7268 -DE/DX = 0.0001 ! ! A18 A(13,2,14) 97.7351 -DE/DX = 0.0001 ! ! A19 A(1,3,15) 120.8066 -DE/DX = 0.0 ! ! A20 A(1,3,16) 119.1426 -DE/DX = -0.0002 ! ! A21 A(1,3,17) 118.9701 -DE/DX = -0.0001 ! ! A22 A(15,3,16) 97.8239 -DE/DX = 0.0001 ! ! A23 A(15,3,17) 97.6658 -DE/DX = 0.0001 ! ! A24 A(16,3,17) 97.4424 -DE/DX = 0.0002 ! ! A25 A(1,4,9) 179.548 -DE/DX = 0.0004 ! ! A26 A(1,5,10) 179.9998 -DE/DX = 0.0002 ! ! A27 A(1,6,11) 179.5505 -DE/DX = 0.0004 ! ! A28 A(1,7,8) 179.9419 -DE/DX = 0.0002 ! ! A29 L(2,1,3,4,-2) 180.2048 -DE/DX = -0.0001 ! ! A30 L(4,1,6,2,-2) 180.3336 -DE/DX = 0.0 ! ! A31 L(5,1,7,2,-2) 179.7887 -DE/DX = 0.0001 ! ! D1 D(4,1,2,12) -58.3787 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 60.155 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -179.0608 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) 31.3844 -DE/DX = 0.0001 ! ! D5 D(5,1,2,13) 149.918 -DE/DX = 0.0001 ! ! D6 D(5,1,2,14) -89.2977 -DE/DX = 0.0001 ! ! D7 D(6,1,2,12) 121.2877 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -120.1786 -DE/DX = 0.0 ! ! D9 D(6,1,2,14) 0.6056 -DE/DX = 0.0 ! ! D10 D(7,1,2,12) -148.4043 -DE/DX = -0.0001 ! ! D11 D(7,1,2,13) -29.8707 -DE/DX = -0.0001 ! ! D12 D(7,1,2,14) 90.9136 -DE/DX = -0.0001 ! ! D13 D(12,2,3,15) -58.1125 -DE/DX = 0.0 ! ! D14 D(12,2,3,16) 62.9192 -DE/DX = 0.0 ! ! D15 D(12,2,3,17) -178.5448 -DE/DX = 0.0 ! ! D16 D(13,2,3,15) 60.4501 -DE/DX = 0.0 ! ! D17 D(13,2,3,16) -178.5181 -DE/DX = 0.0 ! ! D18 D(13,2,3,17) -59.9822 -DE/DX = 0.0 ! ! D19 D(14,2,3,15) -178.8708 -DE/DX = 0.0001 ! ! D20 D(14,2,3,16) -57.8391 -DE/DX = 0.0 ! ! D21 D(14,2,3,17) 60.6969 -DE/DX = 0.0 ! ! D22 D(4,1,3,15) 0.3154 -DE/DX = 0.0 ! ! D23 D(4,1,3,16) 121.2412 -DE/DX = 0.0 ! ! D24 D(4,1,3,17) -120.191 -DE/DX = 0.0 ! ! D25 D(5,1,3,15) -89.4506 -DE/DX = 0.0 ! ! D26 D(5,1,3,16) 31.4751 -DE/DX = -0.0001 ! ! D27 D(5,1,3,17) 150.0429 -DE/DX = -0.0001 ! ! D28 D(6,1,3,15) -179.3508 -DE/DX = 0.0 ! ! D29 D(6,1,3,16) -58.4251 -DE/DX = 0.0 ! ! D30 D(6,1,3,17) 60.1427 -DE/DX = -0.0001 ! ! D31 D(7,1,3,15) 90.3381 -DE/DX = 0.0001 ! ! D32 D(7,1,3,16) -148.7361 -DE/DX = 0.0001 ! ! D33 D(7,1,3,17) -30.1683 -DE/DX = 0.0001 ! ! D34 D(2,1,4,9) 90.4603 -DE/DX = 0.0 ! ! D35 D(3,1,4,9) -89.7445 -DE/DX = 0.0001 ! ! D36 D(5,1,4,9) 0.4351 -DE/DX = 0.0 ! ! D37 D(7,1,4,9) -179.604 -DE/DX = 0.0 ! ! D38 D(9,4,6,11) 0.7242 -DE/DX = 0.0 ! ! D39 D(2,1,5,10) 53.0709 -DE/DX = 0.0 ! ! D40 D(3,1,5,10) -126.8658 -DE/DX = -0.0001 ! ! D41 D(4,1,5,10) 142.2925 -DE/DX = 0.0 ! ! D42 D(6,1,5,10) -37.7517 -DE/DX = 0.0001 ! ! D43 D(10,5,7,8) -12.7799 -DE/DX = 0.0 ! ! D44 D(2,1,6,11) -89.451 -DE/DX = 0.0 ! ! D45 D(3,1,6,11) 90.7542 -DE/DX = -0.0001 ! ! D46 D(5,1,6,11) 0.5696 -DE/DX = 0.0 ! ! D47 D(7,1,6,11) -179.3914 -DE/DX = 0.0 ! ! D48 D(2,1,7,8) -89.7387 -DE/DX = 0.0 ! ! D49 D(3,1,7,8) 90.1973 -DE/DX = 0.0001 ! ! D50 D(4,1,7,8) -178.9603 -DE/DX = 0.0 ! ! D51 D(6,1,7,8) 1.0836 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.306389 0.555268 -0.000286 2 15 0 -0.309635 0.544241 2.481093 3 15 0 -0.311720 0.562714 -2.480725 4 6 0 -0.499826 2.654489 0.037432 5 6 0 1.792368 0.757357 0.002547 6 6 0 -0.100699 -1.543101 -0.039620 7 6 0 -2.406747 0.360833 -0.001540 8 8 0 -3.593830 0.249728 -0.002249 9 8 0 -0.599814 3.842057 0.058695 10 8 0 2.978522 0.871568 0.004151 11 8 0 0.024898 -2.728518 -0.061752 12 17 0 1.371839 1.801976 3.652902 13 17 0 -2.221778 1.413070 3.648929 14 17 0 -0.088459 -1.511170 3.706764 15 17 0 -0.492484 2.622602 -3.704819 16 17 0 1.573902 -0.353638 -3.658596 17 17 0 -2.027162 -0.653706 -3.644939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.481405 0.000000 3 P 2.480456 4.961853 0.000000 4 C 2.108452 3.234315 3.279028 0.000000 5 C 2.108466 3.256842 3.260631 2.975648 0.000000 6 C 2.108793 3.279428 3.230785 4.217227 2.979527 7 C 2.109338 3.254994 3.252114 2.983073 4.217797 8 O 3.301610 4.127913 4.124687 3.918841 5.410068 9 O 3.300387 4.102170 4.157613 1.191959 3.903980 10 O 3.300107 4.129693 4.134694 3.908814 1.191642 11 O 3.301027 4.157995 4.098407 5.409430 3.908887 12 Cl 4.209099 2.404659 6.480086 4.159511 3.820100 13 Cl 4.209669 2.403122 6.476425 4.189170 5.462548 14 Cl 4.249691 2.403311 6.529613 5.566501 4.733386 15 Cl 4.246418 6.528286 2.402961 3.742394 4.737536 16 Cl 4.212463 6.484573 2.404715 5.197096 3.832233 17 Cl 4.207871 6.474044 2.403709 5.180422 5.466632 6 7 8 9 10 6 C 0.000000 7 C 2.990697 0.000000 8 O 3.926525 1.192272 0.000000 9 O 5.409131 3.922697 4.676823 0.000000 10 O 3.913329 5.409437 6.601707 4.650943 0.000000 11 O 1.192257 3.931998 4.687076 6.601304 4.657129 12 Cl 5.195443 5.450647 6.358260 4.579046 4.093956 13 Cl 5.181054 3.803596 4.070258 4.628231 6.373442 14 Cl 3.746540 4.757139 5.398626 6.498225 5.365926 15 Cl 5.562396 4.742812 5.381254 3.957604 5.373124 16 Cl 4.161261 5.452531 6.359118 6.012250 4.109721 17 Cl 4.183373 3.801017 4.066919 5.997176 6.379592 11 12 13 14 15 11 O 0.000000 12 Cl 6.011512 0.000000 13 Cl 5.997455 3.614602 0.000000 14 Cl 3.961881 3.621092 3.620163 0.000000 15 Cl 6.494158 7.634473 7.650558 8.496050 0.000000 16 Cl 4.580038 7.625320 8.421899 7.638839 3.623547 17 Cl 4.621149 8.416773 7.583532 7.651232 3.618428 16 17 16 Cl 0.000000 17 Cl 3.613570 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 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 0.000201 0.000424 -0.002444 2 15 0 -2.481098 0.020034 0.009371 3 15 0 2.480581 -0.018821 -0.004970 4 6 0 -0.047148 -2.033994 -0.554235 5 6 0 -0.004392 0.544046 -2.039619 6 6 0 0.049158 2.038316 0.537564 7 6 0 0.003182 -0.550922 2.033561 8 8 0 0.004872 -0.861395 3.184698 9 8 0 -0.073863 -3.181603 -0.875242 10 8 0 -0.006991 0.851288 -3.190968 11 8 0 0.076722 3.192850 0.833821 12 17 0 -3.659373 -0.566337 -2.003147 13 17 0 -3.652187 -1.456978 1.500003 14 17 0 -3.697338 2.028389 0.522376 15 17 0 3.695207 -2.017251 -0.557402 16 17 0 3.661936 1.493416 -1.454174 17 17 0 3.651083 0.517006 2.024964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2767670 0.1227037 0.1226382 ********************************************************************** 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 -- -19.14955 -19.14947 -19.14925 -19.14922 -10.19162 Alpha occ. eigenvalues -- -10.19128 -10.19119 -10.19075 -2.49434 -1.53353 Alpha occ. eigenvalues -- -1.51841 -1.51836 -1.16634 -1.16613 -1.16580 Alpha occ. eigenvalues -- -1.16566 -0.84393 -0.84381 -0.80851 -0.80839 Alpha occ. eigenvalues -- -0.80814 -0.80801 -0.67061 -0.66094 -0.59283 Alpha occ. eigenvalues -- -0.57658 -0.56422 -0.56412 -0.47223 -0.46792 Alpha occ. eigenvalues -- -0.46326 -0.46324 -0.46074 -0.45740 -0.45734 Alpha occ. eigenvalues -- -0.45724 -0.44989 -0.44444 -0.43213 -0.42773 Alpha occ. eigenvalues -- -0.42751 -0.42025 -0.41992 -0.40442 -0.40100 Alpha occ. eigenvalues -- -0.40085 -0.34190 -0.34186 -0.34169 -0.34162 Alpha occ. eigenvalues -- -0.33596 -0.32898 -0.32823 -0.32808 -0.32802 Alpha occ. eigenvalues -- -0.32784 -0.32478 -0.32468 -0.26774 -0.26759 Alpha occ. eigenvalues -- -0.25503 Alpha virt. eigenvalues -- -0.17952 -0.16104 -0.15144 -0.15102 -0.11042 Alpha virt. eigenvalues -- -0.10974 -0.05044 -0.05039 -0.04509 -0.03304 Alpha virt. eigenvalues -- -0.00895 0.01101 0.01113 0.03012 0.03264 Alpha virt. eigenvalues -- 0.05651 0.11449 0.11496 0.30651 0.35216 Alpha virt. eigenvalues -- 0.52694 0.53093 0.53121 0.57882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.048317 0.101374 0.101489 0.264238 0.264273 0.264391 2 P 0.101374 4.178695 -0.003359 0.001726 0.001420 0.001292 3 P 0.101489 -0.003359 4.178843 0.001286 0.001430 0.001722 4 C 0.264238 0.001726 0.001286 4.979284 -0.000704 -0.000452 5 C 0.264273 0.001420 0.001430 -0.000704 4.979174 -0.000698 6 C 0.264391 0.001292 0.001722 -0.000452 -0.000698 4.979248 7 C 0.264232 0.001424 0.001443 -0.000722 -0.000452 -0.000690 8 O -0.010845 -0.000682 -0.000689 -0.000065 0.000000 -0.000063 9 O -0.010829 -0.000713 -0.000643 0.517124 -0.000070 0.000000 10 O -0.010850 -0.000677 -0.000668 -0.000067 0.517341 -0.000066 11 O -0.010845 -0.000644 -0.000719 0.000000 -0.000068 0.516962 12 Cl -0.017398 0.151065 0.000011 -0.000393 -0.001104 0.000008 13 Cl -0.017408 0.151369 0.000011 -0.000357 0.000008 0.000008 14 Cl -0.016735 0.151327 0.000010 0.000007 -0.000029 -0.001369 15 Cl -0.016838 0.000010 0.151266 -0.001384 -0.000029 0.000007 16 Cl -0.017322 0.000010 0.151069 0.000008 -0.001074 -0.000390 17 Cl -0.017432 0.000011 0.151347 0.000008 0.000008 -0.000364 7 8 9 10 11 12 1 Mo 0.264232 -0.010845 -0.010829 -0.010850 -0.010845 -0.017398 2 P 0.001424 -0.000682 -0.000713 -0.000677 -0.000644 0.151065 3 P 0.001443 -0.000689 -0.000643 -0.000668 -0.000719 0.000011 4 C -0.000722 -0.000065 0.517124 -0.000067 0.000000 -0.000393 5 C -0.000452 0.000000 -0.000070 0.517341 -0.000068 -0.001104 6 C -0.000690 -0.000063 0.000000 -0.000066 0.516962 0.000008 7 C 4.979175 0.517098 -0.000063 0.000000 -0.000061 0.000008 8 O 0.517098 7.524699 0.000000 0.000000 0.000000 0.000000 9 O -0.000063 0.000000 7.524982 0.000000 0.000000 0.000013 10 O 0.000000 0.000000 0.000000 7.524793 0.000000 0.000041 11 O -0.000061 0.000000 0.000000 0.000000 7.525138 0.000000 12 Cl 0.000008 0.000000 0.000013 0.000041 0.000000 7.101988 13 Cl -0.001153 0.000042 0.000012 0.000000 0.000000 -0.015561 14 Cl -0.000025 0.000000 0.000000 0.000000 0.000044 -0.015408 15 Cl -0.000027 0.000000 0.000043 0.000000 0.000000 0.000000 16 Cl 0.000008 0.000000 0.000000 0.000042 0.000013 0.000000 17 Cl -0.001163 0.000042 0.000000 0.000000 0.000012 0.000000 13 14 15 16 17 1 Mo -0.017408 -0.016735 -0.016838 -0.017322 -0.017432 2 P 0.151369 0.151327 0.000010 0.000010 0.000011 3 P 0.000011 0.000010 0.151266 0.151069 0.151347 4 C -0.000357 0.000007 -0.001384 0.000008 0.000008 5 C 0.000008 -0.000029 -0.000029 -0.001074 0.000008 6 C 0.000008 -0.001369 0.000007 -0.000390 -0.000364 7 C -0.001153 -0.000025 -0.000027 0.000008 -0.001163 8 O 0.000042 0.000000 0.000000 0.000000 0.000042 9 O 0.000012 0.000000 0.000043 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000042 0.000000 11 O 0.000000 0.000044 0.000000 0.000013 0.000012 12 Cl -0.015561 -0.015408 0.000000 0.000000 0.000000 13 Cl 7.101244 -0.015459 0.000000 0.000000 0.000000 14 Cl -0.015459 7.098467 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.098929 -0.015310 -0.015514 16 Cl 0.000000 0.000000 -0.015310 7.101609 -0.015621 17 Cl 0.000000 0.000000 -0.015514 -0.015621 7.101641 Mulliken atomic charges: 1 1 Mo -0.161815 2 P 0.266354 3 P 0.266151 4 C 0.240461 5 C 0.240574 6 C 0.240453 7 C 0.240965 8 O -0.029538 9 O -0.029856 10 O -0.029890 11 O -0.029831 12 Cl -0.203271 13 Cl -0.202754 14 Cl -0.200830 15 Cl -0.201153 16 Cl -0.203043 17 Cl -0.202974 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.161815 2 P 0.266354 3 P 0.266151 4 C 0.240461 5 C 0.240574 6 C 0.240453 7 C 0.240965 8 O -0.029538 9 O -0.029856 10 O -0.029890 11 O -0.029831 12 Cl -0.203271 13 Cl -0.202754 14 Cl -0.200830 15 Cl -0.201153 16 Cl -0.203043 17 Cl -0.202974 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4913.5358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0079 Y= -0.0046 Z= -0.0279 Tot= 0.0293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.3055 YY= -161.8502 ZZ= -161.8853 XY= -0.0371 XZ= -0.0141 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9585 YY= 14.4968 ZZ= 14.4617 XY= -0.0371 XZ= -0.0141 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0874 YYY= -0.1733 ZZZ= -0.4576 XYY= -0.0571 XXY= -0.0052 XXZ= -0.1166 XZZ= 0.0348 YZZ= 0.1268 YYZ= 0.0882 XYZ= 0.0469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7733.5842 YYYY= -2006.5865 ZZZZ= -2002.2425 XXXY= 2.7167 XXXZ= 0.8745 YYYX= 9.1724 YYYZ= -7.8963 ZZZX= -7.0834 ZZZY= 7.8120 XXYY= -1588.9555 XXZZ= -1588.8643 YYZZ= -662.1467 XXYZ= 0.1327 YYXZ= 7.8854 ZZXY= -7.2148 N-N= 9.639655983866D+02 E-N=-3.313087353200D+03 KE= 4.993818283136D+02 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2MB|C4Cl6Mo1O4P2|PCUSER|09-Mar-2011|0||# opt=loose b3lyp/lanl2mb geom=connectivity||Mo(CO)4(PCl3)2 optimisation ||0,1|Mo,-0.3063891056,0.5552680098,-0.0002857628|P,-0.309634682,0.544 2412748,2.4810929848|P,-0.3117201151,0.5627136256,-2.4807247084|C,-0.4 998263034,2.6544893684,0.0374324854|C,1.7923676423,0.7573566904,0.0025 473466|C,-0.100698725,-1.5431005244,-0.0396202635|C,-2.4067465851,0.36 08330019,-0.0015404357|O,-3.5938300523,0.2497279735,-0.0022493109|O,-0 .5998137985,3.8420567298,0.0586953979|O,2.9785223305,0.8715680546,0.00 41508543|O,0.0248984908,-2.7285175011,-0.0617524663|Cl,1.3718392203,1. 8019758139,3.652901853|Cl,-2.2217780955,1.4130700192,3.6489293069|Cl,- 0.0884588353,-1.5111701967,3.7067636505|Cl,-0.4924840302,2.6226017926, -3.7048185367|Cl,1.5739020371,-0.3536382046,-3.6585964884|Cl,-2.027162 213,-0.6537064777,-3.6449391567||Version=IA32W-G03RevE.01|State=1-A|HF =-617.5221125|RMSD=2.236e-009|RMSF=3.123e-004|Thermal=0.|Dipole=0.0096 527,0.005529,0.00307|PG=C01 [X(C4Cl6Mo1O4P2)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 34 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 17:42:16 2011.