Entering Link 1 = C:\G03W\l1.exe PID= 4632. 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 03-Feb-2011 ****************************************** %chk=cis_optimisation.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 C 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 2 B4 1 A3 4 D2 0 O 1 B5 4 A4 2 D3 0 O 1 B6 4 A5 2 D4 0 O 5 B7 2 A6 1 D5 0 O 2 B8 1 A7 4 D6 0 P 1 B9 4 A8 2 D7 0 P 1 B10 4 A9 2 D8 0 Cl 10 B11 1 A10 4 D9 0 Cl 10 B12 1 A11 4 D10 0 Cl 10 B13 1 A12 4 D11 0 Cl 11 B14 1 A13 4 D12 0 Cl 11 B15 1 A14 4 D13 0 Cl 11 B16 1 A15 4 D14 0 Variables: B1 2.06 B2 2.06 B3 2.06 B4 2.91328 B5 3.3184 B6 3.3184 B7 1.2584 B8 3.90581 B9 2.39 B10 2.39 B11 2.09 B12 2.09 B13 2.09 B14 2.09 B15 2.09 B16 2.09 A1 90. A2 90. A3 45. A4 90. A5 90. A6 135. A7 58.16877 A8 90. A9 90. A10 109.4712 A11 109.47123 A12 109.4712 A13 109.4712 A14 109.47123 A15 109.4712 D1 -90. D2 180. D3 0. D4 -90. D5 180. D6 0. D7 90. D8 180. D9 -90.11109 D10 29.8889 D11 149.88889 D12 -30.04081 D13 -150.0408 D14 89.95921 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 estimate D2E/DX2 ! ! R2 R(1,3) 2.06 estimate D2E/DX2 ! ! R3 R(1,4) 2.06 estimate D2E/DX2 ! ! R4 R(1,5) 2.06 estimate D2E/DX2 ! ! R5 R(1,10) 2.39 estimate D2E/DX2 ! ! R6 R(1,11) 2.39 estimate D2E/DX2 ! ! R7 R(2,6) 1.2584 estimate D2E/DX2 ! ! R8 R(3,7) 1.2584 estimate D2E/DX2 ! ! R9 R(4,9) 1.2584 estimate D2E/DX2 ! ! R10 R(5,8) 1.2584 estimate D2E/DX2 ! ! R11 R(10,12) 2.09 estimate D2E/DX2 ! ! R12 R(10,13) 2.09 estimate D2E/DX2 ! ! R13 R(10,14) 2.09 estimate D2E/DX2 ! ! R14 R(11,15) 2.09 estimate D2E/DX2 ! ! R15 R(11,16) 2.09 estimate D2E/DX2 ! ! R16 R(11,17) 2.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,11) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,10) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,11) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,11) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,11) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,10,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,10,14) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,15) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,16) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,11,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,11,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,11,17) 109.4712 estimate D2E/DX2 ! ! A25 L(1,2,6,10,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,7,11,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,9,10,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,5,8,10,-1) 180.0 estimate D2E/DX2 ! ! A29 L(2,1,11,3,-2) 180.0 estimate D2E/DX2 ! ! A30 L(3,1,10,2,-2) 180.0 estimate D2E/DX2 ! ! A31 L(4,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,2,6,10,-2) 180.0 estimate D2E/DX2 ! ! A33 L(1,3,7,11,-2) 180.0 estimate D2E/DX2 ! ! A34 L(1,4,9,10,-2) 180.0 estimate D2E/DX2 ! ! A35 L(1,5,8,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,10,12) -0.1111 estimate D2E/DX2 ! ! D2 D(2,1,10,13) 119.8889 estimate D2E/DX2 ! ! D3 D(2,1,10,14) -120.1111 estimate D2E/DX2 ! ! D4 D(4,1,10,12) -90.1111 estimate D2E/DX2 ! ! D5 D(4,1,10,13) 29.8889 estimate D2E/DX2 ! ! D6 D(4,1,10,14) 149.8889 estimate D2E/DX2 ! ! D7 D(5,1,10,12) 89.8889 estimate D2E/DX2 ! ! D8 D(5,1,10,13) -150.1111 estimate D2E/DX2 ! ! D9 D(5,1,10,14) -30.1111 estimate D2E/DX2 ! ! D10 D(11,1,10,12) 179.8889 estimate D2E/DX2 ! ! D11 D(11,1,10,13) -60.1111 estimate D2E/DX2 ! ! D12 D(11,1,10,14) 59.8889 estimate D2E/DX2 ! ! D13 D(3,1,11,15) -120.0408 estimate D2E/DX2 ! ! D14 D(3,1,11,16) 119.9592 estimate D2E/DX2 ! ! D15 D(3,1,11,17) -0.0408 estimate D2E/DX2 ! ! D16 D(4,1,11,15) -30.0408 estimate D2E/DX2 ! ! D17 D(4,1,11,16) -150.0408 estimate D2E/DX2 ! ! D18 D(4,1,11,17) 89.9592 estimate D2E/DX2 ! ! D19 D(5,1,11,15) 149.9592 estimate D2E/DX2 ! ! D20 D(5,1,11,16) 29.9592 estimate D2E/DX2 ! ! D21 D(5,1,11,17) -90.0408 estimate D2E/DX2 ! ! D22 D(10,1,11,15) 59.9592 estimate D2E/DX2 ! ! D23 D(10,1,11,16) -60.0408 estimate D2E/DX2 ! ! D24 D(10,1,11,17) 179.9592 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 85 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.060000 3 6 0 2.060000 0.000000 0.000000 4 6 0 0.000000 2.060000 0.000000 5 6 0 0.000000 -2.060000 0.000000 6 8 0 0.000000 0.000000 3.318400 7 8 0 3.318400 0.000000 0.000000 8 8 0 0.000000 -3.318400 0.000000 9 8 0 0.000000 3.318400 0.000000 10 15 0 -2.390000 0.000000 0.000000 11 15 0 0.000000 0.000000 -2.390000 12 17 0 -3.086667 -0.003821 1.970467 13 17 0 -3.086667 1.708385 -0.981925 14 17 0 -3.086667 -1.704564 -0.988543 15 17 0 -0.986451 1.705776 -3.086667 16 17 0 -0.984020 -1.707179 -3.086667 17 17 0 1.970470 0.001403 -3.086667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 C 2.060000 2.913280 0.000000 4 C 2.060000 2.913280 2.913280 0.000000 5 C 2.060000 2.913280 2.913280 4.120000 0.000000 6 O 3.318400 1.258400 3.905813 3.905813 3.905813 7 O 3.318400 3.905813 1.258400 3.905813 3.905813 8 O 3.318400 3.905813 3.905813 5.378400 1.258400 9 O 3.318400 3.905813 3.905813 1.258400 5.378400 10 P 2.390000 3.155265 4.450000 3.155265 3.155265 11 P 2.390000 4.450000 3.155265 3.155265 3.155265 12 Cl 3.662003 3.087967 5.510983 4.203523 4.199777 13 Cl 3.662003 4.658261 5.510983 3.258116 4.969146 14 Cl 3.662003 4.661187 5.510983 4.967562 3.260531 15 Cl 3.662003 5.510983 4.660262 3.259765 4.968064 16 Cl 3.662003 5.510983 4.659188 4.968646 3.258879 17 Cl 3.662003 5.510983 3.087965 4.200963 4.202338 6 7 8 9 10 6 O 0.000000 7 O 4.692926 0.000000 8 O 4.692926 4.692926 0.000000 9 O 4.692926 4.692926 6.636800 0.000000 10 P 4.089484 5.708400 4.089484 4.089484 0.000000 11 P 5.708400 4.089484 4.089484 4.089484 3.379970 12 Cl 3.368152 6.701316 4.939300 4.944431 2.090000 13 Cl 5.562273 6.701316 5.979988 3.617158 2.090000 14 Cl 5.566220 6.701316 3.620662 5.977867 2.090000 15 Cl 6.701316 5.564973 5.978540 3.619551 3.795673 16 Cl 6.701316 5.563523 3.618265 5.979319 3.797203 17 Cl 6.701316 3.368149 4.942809 4.940924 5.342398 11 12 13 14 15 11 P 0.000000 12 Cl 5.342396 0.000000 13 Cl 3.798522 3.412956 0.000000 14 Cl 3.794355 3.412956 3.412956 0.000000 15 Cl 2.090000 5.736570 2.973357 4.521443 0.000000 16 Cl 2.090000 5.735604 4.529585 2.970396 3.412956 17 Cl 2.090000 7.151871 5.737453 5.734726 3.412956 16 17 16 Cl 0.000000 17 Cl 3.412956 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 0.000000 0.949139 0.000000 2 6 0 1.456640 2.405779 0.000000 3 6 0 -1.456640 2.405779 0.000000 4 6 0 0.000000 0.949139 2.060000 5 6 0 0.000000 0.949139 -2.060000 6 8 0 2.346463 3.295602 0.000000 7 8 0 -2.346463 3.295602 0.000000 8 8 0 0.000000 0.949139 -3.318400 9 8 0 0.000000 0.949139 3.318400 10 15 0 1.689985 -0.740846 0.000000 11 15 0 -1.689985 -0.740846 0.000000 12 17 0 3.575934 0.159867 -0.003821 13 17 0 1.488278 -1.927789 1.708385 14 17 0 1.483597 -1.932469 -1.704564 15 17 0 -1.485077 -1.930990 1.705776 16 17 0 -1.486796 -1.929271 -1.707179 17 17 0 -3.575936 0.159869 0.001403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2473393 0.2047246 0.1812066 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 1028.9712254093 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 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= 5220. 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 1 forward-backward iterations EnCoef did 9 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.244836083 A.U. after 17 cycles Convg = 0.1477D-08 -V/T = 2.2324 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 -- -19.07106 -19.07106 -19.06846 -19.06841 -10.13628 Alpha occ. eigenvalues -- -10.13594 -10.12815 -10.12815 -2.42612 -1.46138 Alpha occ. eigenvalues -- -1.46101 -1.45667 -1.07735 -1.07715 -1.07455 Alpha occ. eigenvalues -- -1.07435 -0.94778 -0.93883 -0.87826 -0.87414 Alpha occ. eigenvalues -- -0.86942 -0.86505 -0.66454 -0.65219 -0.55913 Alpha occ. eigenvalues -- -0.53452 -0.53169 -0.52426 -0.49296 -0.48596 Alpha occ. eigenvalues -- -0.47590 -0.47575 -0.47359 -0.45443 -0.41215 Alpha occ. eigenvalues -- -0.41162 -0.40426 -0.40231 -0.40193 -0.39650 Alpha occ. eigenvalues -- -0.39506 -0.39274 -0.38558 -0.38540 -0.37486 Alpha occ. eigenvalues -- -0.37209 -0.36705 -0.36661 -0.36595 -0.36272 Alpha occ. eigenvalues -- -0.35876 -0.35705 -0.35147 -0.34329 -0.33994 Alpha occ. eigenvalues -- -0.33033 -0.32590 -0.31036 -0.21719 -0.21374 Alpha occ. eigenvalues -- -0.21001 Alpha virt. eigenvalues -- -0.11473 -0.10395 -0.04523 -0.04442 -0.03419 Alpha virt. eigenvalues -- -0.02896 -0.01702 -0.01354 0.00401 0.00714 Alpha virt. eigenvalues -- 0.01505 0.04290 0.05671 0.06510 0.10411 Alpha virt. eigenvalues -- 0.11692 0.14829 0.20796 0.25366 0.42151 Alpha virt. eigenvalues -- 0.48861 0.52097 0.53800 0.54884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.324085 0.293123 0.293123 0.283317 0.283323 -0.011006 2 C 0.293123 5.031222 -0.000534 -0.000600 -0.000599 0.476585 3 C 0.293123 -0.000534 5.031222 -0.000600 -0.000600 -0.000081 4 C 0.283317 -0.000600 -0.000600 5.061093 -0.000619 -0.000085 5 C 0.283323 -0.000599 -0.000600 -0.000619 5.061088 -0.000085 6 O -0.011006 0.476585 -0.000081 -0.000085 -0.000085 7.590512 7 O -0.011006 -0.000081 0.476585 -0.000085 -0.000085 0.000000 8 O -0.010470 -0.000086 -0.000086 0.000000 0.475821 0.000000 9 O -0.010470 -0.000086 -0.000086 0.475827 0.000000 0.000000 10 P 0.041364 0.000261 -0.002843 0.000597 0.000606 -0.000785 11 P 0.041364 -0.002843 0.000261 0.000604 0.000599 0.000009 12 Cl -0.062430 -0.008322 0.000007 -0.000173 -0.000177 -0.000914 13 Cl -0.055668 0.000033 0.000008 -0.005238 0.000047 0.000000 14 Cl -0.055637 0.000034 0.000008 0.000047 -0.005203 0.000000 15 Cl -0.055643 0.000008 0.000034 -0.005215 0.000047 0.000000 16 Cl -0.055662 0.000008 0.000034 0.000047 -0.005227 0.000000 17 Cl -0.062430 0.000007 -0.008322 -0.000176 -0.000174 0.000000 7 8 9 10 11 12 1 Mo -0.011006 -0.010470 -0.010470 0.041364 0.041364 -0.062430 2 C -0.000081 -0.000086 -0.000086 0.000261 -0.002843 -0.008322 3 C 0.476585 -0.000086 -0.000086 -0.002843 0.000261 0.000007 4 C -0.000085 0.000000 0.475827 0.000597 0.000604 -0.000173 5 C -0.000085 0.475821 0.000000 0.000606 0.000599 -0.000177 6 O 0.000000 0.000000 0.000000 -0.000785 0.000009 -0.000914 7 O 7.590512 0.000000 0.000000 0.000009 -0.000785 0.000000 8 O 0.000000 7.590421 0.000000 -0.000776 -0.000776 0.000003 9 O 0.000000 0.000000 7.590406 -0.000776 -0.000776 0.000003 10 P 0.000009 -0.000776 -0.000776 4.255847 -0.003678 0.129305 11 P -0.000785 -0.000776 -0.000776 -0.003678 4.255847 0.000392 12 Cl 0.000000 0.000003 0.000003 0.129305 0.000392 7.179362 13 Cl 0.000000 0.000000 -0.000105 0.134161 -0.006536 -0.026058 14 Cl 0.000000 -0.000100 0.000000 0.134181 -0.006627 -0.026063 15 Cl 0.000000 0.000000 -0.000102 -0.006600 0.134152 -0.000012 16 Cl 0.000000 -0.000104 0.000000 -0.006562 0.134189 -0.000012 17 Cl -0.000914 0.000003 0.000003 0.000392 0.129305 0.000000 13 14 15 16 17 1 Mo -0.055668 -0.055637 -0.055643 -0.055662 -0.062430 2 C 0.000033 0.000034 0.000008 0.000008 0.000007 3 C 0.000008 0.000008 0.000034 0.000034 -0.008322 4 C -0.005238 0.000047 -0.005215 0.000047 -0.000176 5 C 0.000047 -0.005203 0.000047 -0.005227 -0.000174 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 -0.000914 8 O 0.000000 -0.000100 0.000000 -0.000104 0.000003 9 O -0.000105 0.000000 -0.000102 0.000000 0.000003 10 P 0.134161 0.134181 -0.006600 -0.006562 0.000392 11 P -0.006536 -0.006627 0.134152 0.134189 0.129305 12 Cl -0.026058 -0.026063 -0.000012 -0.000012 0.000000 13 Cl 7.199046 -0.025864 -0.038655 0.000302 -0.000012 14 Cl -0.025864 7.199382 0.000309 -0.039046 -0.000012 15 Cl -0.038655 0.000309 7.199070 -0.025864 -0.026060 16 Cl 0.000302 -0.039046 -0.025864 7.199359 -0.026061 17 Cl -0.000012 -0.000012 -0.026060 -0.026061 7.179362 Mulliken atomic charges: 1 1 Mo -0.169276 2 C 0.211872 3 C 0.211872 4 C 0.191257 5 C 0.191236 6 O -0.054151 7 O -0.054151 8 O -0.053852 9 O -0.053839 10 P 0.325297 11 P 0.325297 12 Cl -0.184912 13 Cl -0.175461 14 Cl -0.175407 15 Cl -0.175468 16 Cl -0.175400 17 Cl -0.184912 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.169276 2 C 0.211872 3 C 0.211872 4 C 0.191257 5 C 0.191236 6 O -0.054151 7 O -0.054151 8 O -0.053852 9 O -0.053839 10 P 0.325297 11 P 0.325297 12 Cl -0.184912 13 Cl -0.175461 14 Cl -0.175407 15 Cl -0.175468 16 Cl -0.175400 17 Cl -0.184912 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4239.4441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.2563 Z= -0.0003 Tot= 2.2563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.7990 YY= -164.3157 ZZ= -166.0016 XY= 0.0000 XZ= 0.0007 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7602 YY= 2.7231 ZZ= 1.0371 XY= 0.0000 XZ= 0.0007 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 56.7966 ZZZ= -0.0102 XYY= 0.0000 XXY= 13.2780 XXZ= 0.0106 XZZ= 0.0000 YZZ= 25.5547 YYZ= 0.0001 XYZ= 0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3764.1555 YYYY= -2593.3082 ZZZZ= -1956.5115 XXXY= 0.0000 XXXZ= 0.0654 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= -0.0428 ZZZY= 0.0221 XXYY= -1050.2211 XXZZ= -927.9696 YYZZ= -752.7073 XXYZ= 0.0066 YYXZ= 0.0042 ZZXY= 0.0000 N-N= 1.028971225409D+03 E-N=-3.446167753411D+03 KE= 5.008504474107D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5220. 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 0.042142833 -0.000003936 0.042142819 2 6 0.004213850 0.000004829 0.110884012 3 6 0.110884019 -0.000000905 0.004213873 4 6 0.001644220 0.117949054 0.001627470 5 6 0.001618469 -0.117937649 0.001635197 6 8 0.002158543 0.000002243 -0.111334255 7 8 -0.111334260 -0.000000988 0.002158564 8 8 0.001471064 0.110789537 0.001473436 9 8 0.001475826 -0.110796463 0.001473433 10 15 0.131543187 -0.000005630 -0.000496720 11 15 -0.000496584 -0.000010122 0.131543299 12 17 -0.064029916 -0.000215952 0.107700632 13 17 -0.073907018 0.091639908 -0.040403338 14 17 -0.074037772 -0.091398689 -0.040643939 15 17 -0.040672618 0.091472609 -0.073915117 16 17 -0.040374557 -0.091566818 -0.074029399 17 17 0.107700714 0.000078971 -0.064029967 ------------------------------------------------------------------- Cartesian Forces: Max 0.131543299 RMS 0.067640169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.150170579 RMS 0.055835485 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.07307 0.07307 0.07307 Eigenvalues --- 0.07307 0.10138 0.12543 0.12543 0.14384 Eigenvalues --- 0.14384 0.14384 0.14384 0.14384 0.15471 Eigenvalues --- 0.15471 0.15471 0.15471 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26033 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26033 0.80209 0.80209 0.80209 0.80209 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 RFO step: Lambda=-3.53283022D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.12778974 RMS(Int)= 0.00294682 Iteration 2 RMS(Cart)= 0.00918420 RMS(Int)= 0.00047372 Iteration 3 RMS(Cart)= 0.00003615 RMS(Int)= 0.00047333 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00047333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 -0.00045 0.00000 -0.00035 -0.00035 3.89248 R2 3.89284 -0.00045 0.00000 -0.00035 -0.00035 3.89248 R3 3.89284 0.00715 0.00000 0.00563 0.00563 3.89846 R4 3.89284 0.00715 0.00000 0.00562 0.00562 3.89846 R5 4.51645 0.08043 0.00000 0.06716 0.06716 4.58361 R6 4.51645 0.08043 0.00000 0.06716 0.06716 4.58361 R7 2.37803 -0.11133 0.00000 -0.03852 -0.03852 2.33951 R8 2.37803 -0.11133 0.00000 -0.03852 -0.03852 2.33951 R9 2.37803 -0.11080 0.00000 -0.03833 -0.03833 2.33970 R10 2.37803 -0.11079 0.00000 -0.03833 -0.03833 2.33970 R11 3.94953 0.12288 0.00000 0.08005 0.08005 4.02958 R12 3.94953 0.11853 0.00000 0.07721 0.07721 4.02674 R13 3.94953 0.11845 0.00000 0.07716 0.07716 4.02669 R14 3.94953 0.11849 0.00000 0.07719 0.07719 4.02672 R15 3.94953 0.11848 0.00000 0.07718 0.07718 4.02671 R16 3.94953 0.12288 0.00000 0.08005 0.08005 4.02958 A1 1.57080 -0.07002 0.00000 -0.04639 -0.04639 1.52440 A2 1.57080 -0.00312 0.00000 -0.00274 -0.00274 1.56806 A3 1.57080 -0.00312 0.00000 -0.00274 -0.00273 1.56806 A4 1.57080 -0.04008 0.00000 -0.02655 -0.02655 1.54424 A5 1.57080 -0.00224 0.00000 -0.00180 -0.00183 1.56897 A6 1.57080 -0.00222 0.00000 -0.00178 -0.00182 1.56898 A7 1.57080 -0.04008 0.00000 -0.02655 -0.02655 1.54424 A8 1.57080 0.00217 0.00000 0.00174 0.00158 1.57238 A9 1.57080 0.00308 0.00000 0.00271 0.00257 1.57337 A10 1.57080 0.00229 0.00000 0.00184 0.00167 1.57247 A11 1.57080 0.00316 0.00000 0.00277 0.00263 1.57343 A12 1.57080 0.15017 0.00000 0.09950 0.09950 1.67030 A13 1.91063 0.03231 0.00000 0.01963 0.01927 1.92991 A14 1.91063 0.07995 0.00000 0.05386 0.05258 1.96321 A15 1.91063 0.08049 0.00000 0.05422 0.05294 1.96358 A16 1.91063 -0.06422 0.00000 -0.04433 -0.04466 1.86597 A17 1.91063 -0.06444 0.00000 -0.04446 -0.04480 1.86583 A18 1.91063 -0.06409 0.00000 -0.03892 -0.04089 1.86974 A19 1.91063 0.08003 0.00000 0.05391 0.05263 1.96327 A20 1.91063 0.08041 0.00000 0.05417 0.05289 1.96352 A21 1.91063 0.03231 0.00000 0.01963 0.01927 1.92991 A22 1.91063 -0.06409 0.00000 -0.03891 -0.04089 1.86975 A23 1.91063 -0.06422 0.00000 -0.04433 -0.04466 1.86598 A24 1.91063 -0.06443 0.00000 -0.04447 -0.04480 1.86583 A25 3.14159 0.00513 0.00000 0.00340 0.00340 3.14499 A26 3.14159 0.00513 0.00000 0.00340 0.00340 3.14499 A27 3.14159 0.00351 0.00000 0.00233 0.00233 3.14392 A28 3.14159 0.00350 0.00000 0.00232 0.00232 3.14391 A29 3.14159 0.00004 0.00000 0.00003 0.00003 3.14162 A30 3.14159 -0.00007 0.00000 -0.00005 -0.00005 3.14154 A31 3.14159 0.00445 0.00000 0.00358 0.00340 3.14499 A32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A34 3.14159 -0.00265 0.00000 -0.00176 -0.00176 3.13983 A35 3.14159 0.00265 0.00000 0.00176 0.00176 3.14335 D1 -0.00194 0.00003 0.00000 0.00003 0.00003 -0.00191 D2 2.09246 -0.00989 0.00000 -0.00926 -0.00958 2.08288 D3 -2.09633 0.00987 0.00000 0.00926 0.00957 -2.08676 D4 -1.57274 0.00315 0.00000 0.00277 0.00281 -1.56992 D5 0.52166 -0.00677 0.00000 -0.00652 -0.00680 0.51486 D6 2.61605 0.01299 0.00000 0.01200 0.01235 2.62841 D7 1.56886 -0.00309 0.00000 -0.00271 -0.00275 1.56611 D8 -2.61993 -0.01300 0.00000 -0.01200 -0.01236 -2.63229 D9 -0.52554 0.00676 0.00000 0.00652 0.00679 -0.51875 D10 3.13965 0.00007 0.00000 0.00006 0.00007 3.13972 D11 -1.04914 -0.00984 0.00000 -0.00923 -0.00954 -1.05868 D12 1.04526 0.00991 0.00000 0.00929 0.00961 1.05486 D13 -2.09511 0.00984 0.00000 0.00922 0.00953 -2.08558 D14 2.09368 -0.00991 0.00000 -0.00931 -0.00962 2.08406 D15 -0.00071 -0.00002 0.00000 -0.00004 -0.00004 -0.00075 D16 -0.52431 0.00761 0.00000 0.00742 0.00763 -0.51668 D17 -2.61871 -0.01215 0.00000 -0.01110 -0.01152 -2.63022 D18 1.57008 -0.00226 0.00000 -0.00183 -0.00193 1.56815 D19 2.61728 0.01206 0.00000 0.01100 0.01142 2.62870 D20 0.52289 -0.00769 0.00000 -0.00752 -0.00773 0.51516 D21 -1.57151 0.00220 0.00000 0.00175 0.00185 -1.56966 D22 1.04649 0.00978 0.00000 0.00916 0.00948 1.05596 D23 -1.04791 -0.00998 0.00000 -0.00936 -0.00967 -1.05758 D24 3.14088 -0.00009 0.00000 -0.00009 -0.00009 3.14079 Item Value Threshold Converged? Maximum Force 0.150171 0.002500 NO RMS Force 0.055835 0.001667 NO Maximum Displacement 0.417771 0.010000 NO RMS Displacement 0.135626 0.006667 NO Predicted change in Energy=-1.288620D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.022226 -0.000066 -0.022663 2 6 0 0.025598 -0.000013 2.036594 3 6 0 2.037033 0.000001 0.025062 4 6 0 -0.018645 2.062902 -0.017149 5 6 0 -0.018541 -2.063032 -0.017057 6 8 0 0.058551 0.000021 3.274172 7 8 0 3.274613 0.000040 0.057956 8 8 0 -0.013379 -3.301128 -0.012183 9 8 0 -0.013537 3.300997 -0.012331 10 15 0 -2.444762 -0.000014 0.098017 11 15 0 0.098335 -0.000046 -2.445205 12 17 0 -3.093908 -0.003759 2.129165 13 17 0 -3.306600 1.716312 -0.825033 14 17 0 -3.307703 -1.712311 -0.831400 15 17 0 -0.829357 1.713604 -3.307355 16 17 0 -0.826527 -1.715025 -3.307741 17 17 0 2.129455 0.001518 -3.094450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059813 0.000000 3 C 2.059813 2.844668 0.000000 4 C 2.062978 2.911261 2.912586 0.000000 5 C 2.062976 2.911267 2.912604 4.125933 0.000000 6 O 3.297825 1.238017 3.804091 3.885130 3.885141 7 O 3.297825 3.804091 1.238017 3.886719 3.886741 8 O 3.301090 3.885404 3.886262 5.364034 1.238116 9 O 3.301091 3.885396 3.886234 1.238115 5.364033 10 P 2.425540 3.140185 4.482390 3.186680 3.186822 11 P 2.425540 4.482389 3.140186 3.188243 3.188334 12 Cl 3.750414 3.120881 5.545613 4.281938 4.278406 13 Cl 3.791683 4.715742 5.676513 3.403446 5.074208 14 Cl 3.792123 4.718925 5.677301 5.072784 3.406574 15 Cl 3.791744 5.676726 4.717799 3.406570 5.074097 16 Cl 3.792061 5.677086 4.716871 5.074781 3.406252 17 Cl 3.750414 5.545613 3.120881 4.281754 4.283292 6 7 8 9 10 6 O 0.000000 7 O 4.548308 0.000000 8 O 4.658636 4.659777 0.000000 9 O 4.658621 4.659741 6.602125 0.000000 10 P 4.044075 5.719516 4.101356 4.101184 0.000000 11 P 5.719516 4.044076 4.102343 4.102228 3.596571 12 Cl 3.353961 6.696863 4.994764 4.999611 2.132362 13 Cl 5.574350 6.858398 6.056461 3.743791 2.130859 14 Cl 5.578483 6.859299 3.748069 6.054392 2.130832 15 Cl 6.858662 5.577113 6.055700 3.747340 4.140360 16 Cl 6.859033 5.575726 3.746683 6.056497 4.142359 17 Cl 6.696864 3.353961 4.999957 4.997843 5.578110 11 12 13 14 15 11 P 0.000000 12 Cl 5.578108 0.000000 13 Cl 4.142997 3.425079 0.000000 14 Cl 4.139724 3.424881 3.428629 0.000000 15 Cl 2.130847 6.134596 3.506945 4.899943 0.000000 16 Cl 2.130843 6.134281 4.908021 3.505496 3.428630 17 Cl 2.132362 7.387130 6.135263 6.133619 3.425074 16 17 16 Cl 0.000000 17 Cl 3.424885 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 -0.000049 0.918475 -0.000053 2 6 0 1.422451 2.408213 0.000007 3 6 0 -1.422216 2.408531 0.000057 4 6 0 0.001344 0.924871 2.062915 5 6 0 0.001283 0.925080 -2.063019 6 8 0 2.274372 3.306498 0.000046 7 8 0 -2.273936 3.307008 0.000122 8 8 0 0.001066 0.932197 -3.301115 9 8 0 0.001155 0.931869 3.301010 10 15 0 1.798055 -0.709428 -0.000052 11 15 0 -1.798517 -0.709027 -0.000038 12 17 0 3.693441 0.267538 -0.003804 13 17 0 1.754621 -1.971557 1.716253 14 17 0 1.750854 -1.976781 -1.712370 15 17 0 -1.752321 -1.974671 1.713590 16 17 0 -1.754639 -1.972886 -1.715039 17 17 0 -3.693687 0.268364 0.001566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2449838 0.1899817 0.1684915 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 1015.6386908283 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= 5190. 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) = -617.351017804 A.U. after 13 cycles Convg = 0.6173D-08 -V/T = 2.2335 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5190. 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 0.033749644 -0.000011919 0.034115093 2 6 0.002443388 0.000006428 0.079851109 3 6 0.079851708 0.000001774 0.002417158 4 6 0.000292427 0.088786404 0.000001633 5 6 0.000272561 -0.088779328 0.000008778 6 8 0.001025262 -0.000000233 -0.080956112 7 8 -0.080950198 -0.000003643 0.001031912 8 8 0.000816810 0.080949826 0.000918635 9 8 0.000823156 -0.080954270 0.000923793 10 15 0.118944076 -0.000002804 -0.012955604 11 15 -0.012915152 -0.000013782 0.118970827 12 17 -0.047264511 -0.000160568 0.086370861 13 17 -0.055217859 0.073229512 -0.036348509 14 17 -0.055253293 -0.073066636 -0.036617415 15 17 -0.036557152 0.073123016 -0.055225080 16 17 -0.036424703 -0.073175236 -0.055240051 17 17 0.086363836 0.000071460 -0.047267027 ------------------------------------------------------------------- Cartesian Forces: Max 0.118970827 RMS 0.053137834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097066274 RMS 0.036627011 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.24D-01 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 1.41459. Iteration 1 RMS(Cart)= 0.17781152 RMS(Int)= 0.00550609 Iteration 2 RMS(Cart)= 0.01778905 RMS(Int)= 0.00139482 Iteration 3 RMS(Cart)= 0.00014135 RMS(Int)= 0.00139293 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00139293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89248 -0.00102 -0.00050 0.00000 -0.00050 3.89198 R2 3.89248 -0.00102 -0.00050 0.00000 -0.00050 3.89198 R3 3.89846 0.00784 0.00796 0.00000 0.00796 3.90643 R4 3.89846 0.00783 0.00796 0.00000 0.00796 3.90642 R5 4.58361 0.03877 0.09501 0.00000 0.09501 4.67861 R6 4.58361 0.03874 0.09501 0.00000 0.09501 4.67861 R7 2.33951 -0.08090 -0.05449 0.00000 -0.05449 2.28502 R8 2.33951 -0.08089 -0.05449 0.00000 -0.05449 2.28502 R9 2.33970 -0.08095 -0.05423 0.00000 -0.05423 2.28547 R10 2.33970 -0.08094 -0.05422 0.00000 -0.05422 2.28548 R11 4.02958 0.09666 0.11324 0.00000 0.11324 4.14282 R12 4.02674 0.09706 0.10922 0.00000 0.10922 4.13596 R13 4.02669 0.09706 0.10915 0.00000 0.10915 4.13584 R14 4.02672 0.09707 0.10919 0.00000 0.10919 4.13591 R15 4.02671 0.09706 0.10918 0.00000 0.10918 4.13589 R16 4.02958 0.09665 0.11324 0.00000 0.11324 4.14282 A1 1.52440 -0.01381 -0.06563 0.00000 -0.06562 1.45879 A2 1.56806 -0.00128 -0.00387 0.00000 -0.00385 1.56421 A3 1.56806 -0.00127 -0.00387 0.00000 -0.00384 1.56423 A4 1.54424 0.00724 -0.03756 0.00000 -0.03757 1.50668 A5 1.56897 -0.00101 -0.00259 0.00000 -0.00270 1.56627 A6 1.56898 -0.00100 -0.00257 0.00000 -0.00268 1.56630 A7 1.54424 0.00715 -0.03756 0.00000 -0.03756 1.50668 A8 1.57238 0.00091 0.00223 0.00000 0.00169 1.57406 A9 1.57337 0.00119 0.00364 0.00000 0.00317 1.57654 A10 1.57247 0.00088 0.00236 0.00000 0.00180 1.57427 A11 1.57343 0.00120 0.00373 0.00000 0.00324 1.57667 A12 1.67030 -0.00058 0.14075 0.00000 0.14074 1.81104 A13 1.92991 0.03556 0.02726 0.00000 0.02645 1.95635 A14 1.96321 0.03211 0.07437 0.00000 0.07039 2.03360 A15 1.96358 0.03206 0.07489 0.00000 0.07090 2.03448 A16 1.86597 -0.03686 -0.06318 0.00000 -0.06386 1.80212 A17 1.86583 -0.03686 -0.06337 0.00000 -0.06407 1.80176 A18 1.86974 -0.03440 -0.05784 0.00000 -0.06353 1.80621 A19 1.96327 0.03208 0.07445 0.00000 0.07047 2.03373 A20 1.96352 0.03208 0.07481 0.00000 0.07082 2.03434 A21 1.92991 0.03557 0.02726 0.00000 0.02645 1.95635 A22 1.86975 -0.03440 -0.05784 0.00000 -0.06353 1.80621 A23 1.86598 -0.03685 -0.06317 0.00000 -0.06386 1.80212 A24 1.86583 -0.03686 -0.06338 0.00000 -0.06407 1.80176 A25 3.14499 0.00744 0.00481 0.00000 0.00481 3.14981 A26 3.14499 0.00745 0.00481 0.00000 0.00481 3.14981 A27 3.14392 0.00256 0.00329 0.00000 0.00329 3.14721 A28 3.14391 0.00255 0.00328 0.00000 0.00328 3.14719 A29 3.14162 0.00001 0.00004 0.00000 0.00004 3.14166 A30 3.14154 0.00001 -0.00007 0.00000 -0.00007 3.14147 A31 3.14499 0.00182 0.00480 0.00000 0.00420 3.14919 A32 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.13983 -0.00230 -0.00249 0.00000 -0.00249 3.13735 A35 3.14335 0.00230 0.00249 0.00000 0.00249 3.14584 D1 -0.00191 -0.00001 0.00004 0.00000 0.00005 -0.00186 D2 2.08288 -0.00104 -0.01355 0.00000 -0.01441 2.06847 D3 -2.08676 0.00104 0.01354 0.00000 0.01439 -2.07237 D4 -1.56992 0.00129 0.00398 0.00000 0.00407 -1.56585 D5 0.51486 0.00025 -0.00961 0.00000 -0.01038 0.50448 D6 2.62841 0.00233 0.01747 0.00000 0.01842 2.64683 D7 1.56611 -0.00130 -0.00389 0.00000 -0.00398 1.56213 D8 -2.63229 -0.00233 -0.01748 0.00000 -0.01843 -2.65072 D9 -0.51875 -0.00025 0.00961 0.00000 0.01037 -0.50838 D10 3.13972 0.00000 0.00009 0.00000 0.00010 3.13982 D11 -1.05868 -0.00103 -0.01350 0.00000 -0.01435 -1.07303 D12 1.05486 0.00105 0.01359 0.00000 0.01445 1.06931 D13 -2.08558 0.00103 0.01348 0.00000 0.01434 -2.07124 D14 2.08406 -0.00104 -0.01361 0.00000 -0.01446 2.06960 D15 -0.00075 0.00000 -0.00005 0.00000 -0.00005 -0.00080 D16 -0.51668 0.00001 0.01080 0.00000 0.01133 -0.50535 D17 -2.63022 -0.00207 -0.01629 0.00000 -0.01747 -2.64769 D18 1.56815 -0.00103 -0.00274 0.00000 -0.00306 1.56509 D19 2.62870 0.00205 0.01615 0.00000 0.01733 2.64603 D20 0.51516 -0.00003 -0.01094 0.00000 -0.01147 0.50369 D21 -1.56966 0.00101 0.00262 0.00000 0.00294 -1.56672 D22 1.05596 0.00104 0.01340 0.00000 0.01426 1.07022 D23 -1.05758 -0.00103 -0.01368 0.00000 -0.01454 -1.07212 D24 3.14079 0.00001 -0.00013 0.00000 -0.00013 3.14066 Item Value Threshold Converged? Maximum Force 0.097066 0.002500 NO RMS Force 0.036627 0.001667 NO Maximum Displacement 0.561576 0.010000 NO RMS Displacement 0.192971 0.006667 NO Predicted change in Energy=-5.514140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.062236 -0.000176 -0.063164 2 6 0 0.053148 -0.000044 1.993149 3 6 0 1.994088 -0.000007 0.052022 4 6 0 -0.053762 2.066958 -0.050138 5 6 0 -0.053507 -2.067302 -0.049923 6 8 0 0.130803 0.000039 3.199836 7 8 0 3.200782 0.000088 0.129562 8 8 0 -0.041206 -3.276614 -0.039100 9 8 0 -0.041587 3.276269 -0.039445 10 15 0 -2.520195 -0.000053 0.233647 11 15 0 0.234318 -0.000128 -2.521154 12 17 0 -3.095187 -0.003674 2.349183 13 17 0 -3.602303 1.720791 -0.577498 14 17 0 -3.604876 -1.716452 -0.583284 15 17 0 -0.581587 1.717939 -3.604041 16 17 0 -0.578087 -1.719310 -3.604883 17 17 0 2.349795 0.001675 -3.096368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059547 0.000000 3 C 2.059547 2.745036 0.000000 4 C 2.067192 2.908427 2.911438 0.000000 5 C 2.067187 2.908448 2.911485 4.134259 0.000000 6 O 3.268704 1.209183 3.657945 3.855975 3.856008 7 O 3.268704 3.657945 1.209183 3.859572 3.859626 8 O 3.276594 3.856793 3.858352 5.343598 1.209423 9 O 3.276596 3.856766 3.858280 1.209420 5.343595 10 P 2.475815 3.117361 4.517935 3.230536 3.230863 11 P 2.475815 4.517937 3.117375 3.234463 3.234661 12 Cl 3.875335 3.168405 5.583698 4.392553 4.389315 13 Cl 3.969678 4.788719 5.888722 3.604177 5.217465 14 Cl 3.970697 4.792203 5.890518 5.216210 3.608295 15 Cl 3.969818 5.889218 4.790850 3.609798 5.219068 16 Cl 3.970555 5.890017 4.790099 5.219862 3.610267 17 Cl 3.875335 5.583706 3.168421 4.395679 4.397426 6 7 8 9 10 6 O 0.000000 7 O 4.341814 0.000000 8 O 4.610504 4.612561 0.000000 9 O 4.610460 4.612470 6.552884 0.000000 10 P 3.978199 5.721924 4.117721 4.117325 0.000000 11 P 5.721926 3.978216 4.119692 4.119440 3.895673 12 Cl 3.336261 6.675774 5.073739 5.078193 2.192286 13 Cl 5.582591 7.052852 6.159979 3.922718 2.188657 14 Cl 5.586917 7.054902 3.928102 6.157926 2.188592 15 Cl 7.053468 5.585438 6.160063 3.927638 4.630070 16 Cl 7.054282 5.584108 3.927881 6.160844 4.632704 17 Cl 6.675785 3.336286 5.080448 5.078037 5.899645 11 12 13 14 15 11 P 0.000000 12 Cl 5.899643 0.000000 13 Cl 4.632388 3.434590 0.000000 14 Cl 4.630390 3.434058 3.437249 0.000000 15 Cl 2.188630 6.687526 4.276061 5.482726 0.000000 16 Cl 2.188620 6.688057 5.490469 4.276859 3.437251 17 Cl 2.192286 7.700771 6.687865 6.687724 3.434573 16 17 16 Cl 0.000000 17 Cl 3.434074 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 -0.000192 0.859637 -0.000074 2 6 0 1.372560 2.394983 0.000222 3 6 0 -1.372475 2.395402 0.000330 4 6 0 0.003083 0.874570 2.067061 5 6 0 0.002949 0.875440 -2.067198 6 8 0 2.171088 3.302990 0.000403 7 8 0 -2.170726 3.303652 0.000564 8 8 0 0.001876 0.891948 -3.276508 9 8 0 0.002071 0.890583 3.276375 10 15 0 1.947419 -0.668916 -0.000200 11 15 0 -1.948254 -0.668339 -0.000174 12 17 0 3.850127 0.420031 -0.003729 13 17 0 2.138794 -2.007911 1.720465 14 17 0 2.136432 -2.013374 -1.716779 15 17 0 -2.137264 -2.011173 1.717723 16 17 0 -2.140424 -2.008846 -1.719526 17 17 0 -3.850642 0.421173 0.001820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2444586 0.1703625 0.1524242 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 1000.3308093096 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= 679 LenP2D= 5133. 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) = -617.436615067 A.U. after 13 cycles Convg = 0.7276D-08 -V/T = 2.2344 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5133. 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 0.028334472 -0.000015098 0.029229338 2 6 -0.003174494 0.000006107 0.028303894 3 6 0.028308541 0.000000710 -0.003231169 4 6 -0.001266651 0.039282915 -0.001970350 5 6 -0.001278049 -0.039282323 -0.001962722 6 8 0.002542222 -0.000000444 -0.029823758 7 8 -0.029809556 -0.000003339 0.002551585 8 8 0.000576222 0.030569801 0.000836086 9 8 0.000580185 -0.030570786 0.000841562 10 15 0.091840486 -0.000008018 -0.023232251 11 15 -0.023148188 -0.000020321 0.091918814 12 17 -0.028280828 -0.000098536 0.060780792 13 17 -0.040966328 0.051737821 -0.021878079 14 17 -0.041034722 -0.051630210 -0.022073370 15 17 -0.022042154 0.051665625 -0.040999938 16 17 -0.021947477 -0.051694390 -0.041007400 17 17 0.060766317 0.000060488 -0.028283035 ------------------------------------------------------------------- Cartesian Forces: Max 0.091918814 RMS 0.033233514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069067360 RMS 0.022510394 Search for a local minimum. Step number 3 out of a maximum of 85 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 1.00081. Iteration 1 RMS(Cart)= 0.17941442 RMS(Int)= 0.00528977 Iteration 2 RMS(Cart)= 0.01723286 RMS(Int)= 0.00130445 Iteration 3 RMS(Cart)= 0.00013108 RMS(Int)= 0.00130268 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00130268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89198 -0.00155 -0.00050 0.00000 -0.00050 3.89148 R2 3.89198 -0.00154 -0.00050 0.00000 -0.00050 3.89148 R3 3.90643 0.00870 0.00797 0.00000 0.00797 3.91439 R4 3.90642 0.00870 0.00796 0.00000 0.00796 3.91438 R5 4.67861 0.01754 0.09508 0.00000 0.09508 4.77370 R6 4.67861 0.01748 0.09508 0.00000 0.09508 4.77370 R7 2.28502 -0.02960 -0.05453 0.00000 -0.05453 2.23049 R8 2.28502 -0.02958 -0.05453 0.00000 -0.05453 2.23049 R9 2.28547 -0.03055 -0.05427 0.00000 -0.05427 2.23120 R10 2.28548 -0.03055 -0.05427 0.00000 -0.05427 2.23121 R11 4.14282 0.06607 0.11333 0.00000 0.11333 4.25615 R12 4.13596 0.06904 0.10931 0.00000 0.10931 4.24528 R13 4.13584 0.06907 0.10924 0.00000 0.10924 4.24508 R14 4.13591 0.06906 0.10928 0.00000 0.10928 4.24519 R15 4.13589 0.06906 0.10927 0.00000 0.10927 4.24516 R16 4.14282 0.06606 0.11333 0.00000 0.11333 4.25615 A1 1.45879 0.00675 -0.06567 0.00000 -0.06566 1.39313 A2 1.56421 0.00039 -0.00385 0.00000 -0.00382 1.56039 A3 1.56423 0.00040 -0.00384 0.00000 -0.00381 1.56042 A4 1.50668 0.01479 -0.03760 0.00000 -0.03760 1.46908 A5 1.56627 0.00010 -0.00270 0.00000 -0.00283 1.56344 A6 1.56630 0.00011 -0.00268 0.00000 -0.00280 1.56350 A7 1.50668 0.01462 -0.03759 0.00000 -0.03758 1.46911 A8 1.57406 0.00012 0.00169 0.00000 0.00107 1.57513 A9 1.57654 -0.00028 0.00317 0.00000 0.00262 1.57916 A10 1.57427 0.00009 0.00180 0.00000 0.00118 1.57545 A11 1.57667 -0.00028 0.00324 0.00000 0.00267 1.57934 A12 1.81104 -0.03616 0.14086 0.00000 0.14084 1.95188 A13 1.95635 0.02293 0.02647 0.00000 0.02601 1.98236 A14 2.03360 0.01237 0.07045 0.00000 0.06660 2.10020 A15 2.03448 0.01228 0.07096 0.00000 0.06711 2.10158 A16 1.80212 -0.02039 -0.06391 0.00000 -0.06426 1.73785 A17 1.80176 -0.02037 -0.06412 0.00000 -0.06450 1.73727 A18 1.80621 -0.01551 -0.06359 0.00000 -0.06885 1.73736 A19 2.03373 0.01236 0.07053 0.00000 0.06668 2.10041 A20 2.03434 0.01229 0.07088 0.00000 0.06703 2.10137 A21 1.95635 0.02293 0.02647 0.00000 0.02601 1.98236 A22 1.80621 -0.01553 -0.06359 0.00000 -0.06885 1.73736 A23 1.80212 -0.02039 -0.06391 0.00000 -0.06427 1.73785 A24 1.80176 -0.02036 -0.06412 0.00000 -0.06449 1.73727 A25 3.14981 0.01017 0.00482 0.00000 0.00482 3.15462 A26 3.14981 0.01019 0.00482 0.00000 0.00482 3.15462 A27 3.14721 0.00170 0.00329 0.00000 0.00329 3.15050 A28 3.14719 0.00170 0.00328 0.00000 0.00328 3.15047 A29 3.14166 0.00001 0.00004 0.00000 0.00003 3.14169 A30 3.14147 0.00001 -0.00007 0.00000 -0.00006 3.14141 A31 3.14919 -0.00004 0.00420 0.00000 0.00356 3.15275 A32 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A33 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.13735 -0.00211 -0.00249 0.00000 -0.00249 3.13486 A35 3.14584 0.00211 0.00249 0.00000 0.00249 3.14833 D1 -0.00186 -0.00001 0.00005 0.00000 0.00005 -0.00182 D2 2.06847 -0.00008 -0.01442 0.00000 -0.01517 2.05330 D3 -2.07237 0.00007 0.01440 0.00000 0.01516 -2.05722 D4 -1.56585 -0.00045 0.00408 0.00000 0.00415 -1.56171 D5 0.50448 -0.00052 -0.01039 0.00000 -0.01108 0.49341 D6 2.64683 -0.00037 0.01843 0.00000 0.01925 2.66608 D7 1.56213 0.00044 -0.00398 0.00000 -0.00405 1.55807 D8 -2.65072 0.00037 -0.01845 0.00000 -0.01928 -2.67000 D9 -0.50838 0.00052 0.01037 0.00000 0.01105 -0.49732 D10 3.13982 -0.00001 0.00010 0.00000 0.00011 3.13993 D11 -1.07303 -0.00008 -0.01436 0.00000 -0.01511 -1.08814 D12 1.06931 0.00007 0.01446 0.00000 0.01522 1.08454 D13 -2.07124 0.00006 0.01435 0.00000 0.01511 -2.05613 D14 2.06960 -0.00007 -0.01447 0.00000 -0.01522 2.05438 D15 -0.00080 0.00000 -0.00005 0.00000 -0.00005 -0.00085 D16 -0.50535 0.00027 0.01134 0.00000 0.01176 -0.49358 D17 -2.64769 0.00014 -0.01748 0.00000 -0.01857 -2.66626 D18 1.56509 0.00021 -0.00306 0.00000 -0.00339 1.56170 D19 2.64603 -0.00015 0.01734 0.00000 0.01843 2.66446 D20 0.50369 -0.00028 -0.01148 0.00000 -0.01190 0.49179 D21 -1.56672 -0.00022 0.00294 0.00000 0.00328 -1.56344 D22 1.07022 0.00008 0.01427 0.00000 0.01502 1.08524 D23 -1.07212 -0.00005 -0.01455 0.00000 -0.01531 -1.08744 D24 3.14066 0.00001 -0.00013 0.00000 -0.00014 3.14052 Item Value Threshold Converged? Maximum Force 0.069067 0.002500 NO RMS Force 0.022510 0.001667 NO Maximum Displacement 0.521283 0.010000 NO RMS Displacement 0.194028 0.006667 NO Predicted change in Energy=-3.337943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.112112 -0.000302 -0.113397 2 6 0 0.070711 -0.000088 1.937753 3 6 0 1.939060 -0.000027 0.069173 4 6 0 -0.098897 2.070965 -0.093145 5 6 0 -0.098492 -2.071556 -0.092814 6 8 0 0.190807 0.000045 3.111953 7 8 0 3.113275 0.000126 0.189125 8 8 0 -0.079269 -3.252002 -0.077091 9 8 0 -0.079872 3.251412 -0.077618 10 15 0 -2.592490 -0.000113 0.365211 11 15 0 0.366122 -0.000230 -2.593846 12 17 0 -3.086089 -0.003594 2.562715 13 17 0 -3.876829 1.717501 -0.303407 14 17 0 -3.880728 -1.712725 -0.308371 15 17 0 -0.307310 1.714500 -3.879446 16 17 0 -0.303040 -1.715733 -3.880618 17 17 0 2.563552 0.001823 -3.087777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059282 0.000000 3 C 2.059282 2.642408 0.000000 4 C 2.071408 2.905611 2.910090 0.000000 5 C 2.071401 2.905652 2.910170 4.142521 0.000000 6 O 3.239543 1.180325 3.509259 3.826917 3.826978 7 O 3.239543 3.509259 1.180325 3.832245 3.832336 8 O 3.252068 3.828451 3.830194 5.323027 1.180707 9 O 3.252071 3.828400 3.830077 1.180702 5.323022 10 P 2.526131 3.092819 4.541210 3.273753 3.274247 11 P 2.526131 4.541218 3.092864 3.280182 3.280460 12 Cl 4.000765 3.218070 5.609803 4.503410 4.500449 13 Cl 4.142468 4.853451 6.075631 3.800252 5.355104 14 Cl 4.144016 4.857167 6.078306 5.353958 3.805330 15 Cl 4.142677 6.076390 4.855654 3.808750 5.358769 16 Cl 4.143804 6.077547 4.855050 5.359636 3.809975 17 Cl 4.000765 5.609832 3.218125 4.509746 4.511672 6 7 8 9 10 6 O 0.000000 7 O 4.133248 0.000000 8 O 4.562757 4.565035 0.000000 9 O 4.562676 4.564887 6.503414 0.000000 10 P 3.910413 5.708481 4.133605 4.133009 0.000000 11 P 5.708491 3.910469 4.135995 4.135636 4.184424 12 Cl 3.322608 6.638227 5.153803 5.157884 2.252259 13 Cl 5.582114 7.214812 6.258485 4.101311 2.246503 14 Cl 5.586555 7.217855 4.107791 6.256389 2.246399 15 Cl 7.215756 5.585047 6.259077 4.107033 5.116548 16 Cl 7.216912 5.583742 4.108164 6.259803 5.119766 17 Cl 6.638266 3.322692 5.161019 5.158350 6.205474 11 12 13 14 15 11 P 0.000000 12 Cl 6.205473 0.000000 13 Cl 5.118530 3.435417 0.000000 14 Cl 5.117789 3.434489 3.430232 0.000000 15 Cl 2.246459 7.223219 5.052676 6.104732 0.000000 16 Cl 2.246444 7.224494 6.111915 5.055769 3.430235 17 Cl 2.252259 7.990403 7.223211 7.224508 3.435383 16 17 16 Cl 0.000000 17 Cl 3.434523 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 -0.000330 0.782994 -0.000044 2 6 0 1.321106 2.362376 0.000683 3 6 0 -1.321303 2.362764 0.000840 4 6 0 0.004725 0.805922 2.071231 5 6 0 0.004522 0.807914 -2.071290 6 8 0 2.066660 3.277426 0.001114 7 8 0 -2.066588 3.278032 0.001345 8 8 0 0.002010 0.833044 -3.251727 9 8 0 0.002299 0.829935 3.251686 10 15 0 2.091693 -0.632907 -0.000435 11 15 0 -2.092731 -0.632349 -0.000399 12 17 0 3.994841 0.571539 -0.003557 13 17 0 2.526849 -2.014557 1.716673 14 17 0 2.525968 -2.019606 -1.713555 15 17 0 -2.525825 -2.018113 1.713854 16 17 0 -2.529798 -2.014703 -1.716377 17 17 0 -3.995559 0.572602 0.002151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2471705 0.1525920 0.1384116 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 988.3146793087 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= 679 LenP2D= 5096. 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) = -617.475766413 A.U. after 13 cycles Convg = 0.8004D-08 -V/T = 2.2349 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5096. 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 0.028086200 -0.000011196 0.029522093 2 6 -0.013735223 -0.000000036 -0.033569654 3 6 -0.033557513 -0.000007316 -0.013816287 4 6 -0.003011324 -0.021218866 -0.004025464 5 6 -0.003026126 0.021212983 -0.004023525 6 8 0.008891480 0.000004707 0.032356250 7 8 0.032378881 0.000003737 0.008897816 8 8 0.001241851 -0.030705823 0.001544892 9 8 0.001235614 0.030710328 0.001542108 10 15 0.061720552 -0.000004860 -0.026231839 11 15 -0.026125252 -0.000019383 0.061860593 12 17 -0.014093567 -0.000053482 0.039459316 13 17 -0.027946364 0.035545125 -0.011638141 14 17 -0.028037110 -0.035487000 -0.011775096 15 17 -0.011764630 0.035493019 -0.028000402 16 17 -0.011698389 -0.035512354 -0.028010444 17 17 0.039440920 0.000050418 -0.014092216 ------------------------------------------------------------------- Cartesian Forces: Max 0.061860593 RMS 0.024509511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048621252 RMS 0.016566754 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00230 0.00230 0.04594 0.04628 0.05728 Eigenvalues --- 0.05728 0.08912 0.09828 0.12313 0.12543 Eigenvalues --- 0.13369 0.15329 0.15471 0.15471 0.15471 Eigenvalues --- 0.15531 0.16421 0.16799 0.18467 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25006 0.25315 Eigenvalues --- 0.26026 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26902 0.80207 0.80209 0.80209 1.02118 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 RFO step: Lambda=-5.63703908D-02. Quartic linear search produced a step of 0.49299. Iteration 1 RMS(Cart)= 0.09339428 RMS(Int)= 0.00215266 Iteration 2 RMS(Cart)= 0.00478842 RMS(Int)= 0.00049416 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00049409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89148 -0.00164 -0.00025 -0.00799 -0.00823 3.88325 R2 3.89148 -0.00161 -0.00025 -0.00782 -0.00807 3.88341 R3 3.91439 0.00945 0.00393 0.04704 0.05097 3.96536 R4 3.91438 0.00945 0.00393 0.04704 0.05097 3.96535 R5 4.77370 0.00628 0.04687 0.01621 0.06308 4.83678 R6 4.77370 0.00617 0.04687 0.01554 0.06241 4.83611 R7 2.23049 0.03309 -0.02688 0.06738 0.04050 2.27099 R8 2.23049 0.03312 -0.02688 0.06742 0.04053 2.27102 R9 2.23120 0.03074 -0.02675 0.06395 0.03720 2.26840 R10 2.23121 0.03074 -0.02675 0.06395 0.03719 2.26841 R11 4.25615 0.04159 0.05587 0.10583 0.16171 4.41786 R12 4.24528 0.04662 0.05389 0.12426 0.17815 4.42343 R13 4.24508 0.04666 0.05385 0.12443 0.17828 4.42336 R14 4.24519 0.04664 0.05387 0.12435 0.17822 4.42341 R15 4.24516 0.04665 0.05387 0.12438 0.17824 4.42341 R16 4.25615 0.04157 0.05587 0.10577 0.16164 4.41780 A1 1.39313 0.02028 -0.03237 0.08066 0.04829 1.44142 A2 1.56039 0.00144 -0.00189 0.01307 0.01118 1.57157 A3 1.56042 0.00144 -0.00188 0.01309 0.01121 1.57163 A4 1.46908 0.01431 -0.01854 0.04321 0.02467 1.49375 A5 1.56344 0.00082 -0.00139 0.00721 0.00562 1.56906 A6 1.56350 0.00082 -0.00138 0.00722 0.00564 1.56914 A7 1.46911 0.01404 -0.01853 0.04229 0.02376 1.49286 A8 1.57513 -0.00007 0.00053 -0.00237 -0.00262 1.57252 A9 1.57916 -0.00101 0.00129 -0.01041 -0.00963 1.56953 A10 1.57545 -0.00008 0.00058 -0.00243 -0.00263 1.57282 A11 1.57934 -0.00099 0.00132 -0.01038 -0.00959 1.56975 A12 1.95188 -0.04862 0.06943 -0.16616 -0.09672 1.85515 A13 1.98236 0.01108 0.01282 0.01904 0.03174 2.01411 A14 2.10020 0.00200 0.03283 -0.00114 0.03035 2.13055 A15 2.10158 0.00192 0.03308 -0.00131 0.03042 2.13201 A16 1.73785 -0.00842 -0.03168 -0.01687 -0.04864 1.68921 A17 1.73727 -0.00839 -0.03180 -0.01672 -0.04861 1.68866 A18 1.73736 -0.00223 -0.03394 0.01123 -0.02449 1.71287 A19 2.10041 0.00201 0.03287 -0.00109 0.03044 2.13085 A20 2.10137 0.00194 0.03304 -0.00129 0.03041 2.13179 A21 1.98236 0.01107 0.01282 0.01909 0.03179 2.01415 A22 1.73736 -0.00228 -0.03394 0.01094 -0.02478 1.71259 A23 1.73785 -0.00842 -0.03168 -0.01681 -0.04859 1.68926 A24 1.73727 -0.00838 -0.03179 -0.01660 -0.04849 1.68877 A25 3.15462 0.01239 0.00237 0.04395 0.04633 3.20095 A26 3.15462 0.01240 0.00237 0.04402 0.04639 3.20101 A27 3.15050 0.00113 0.00162 0.00311 0.00474 3.15524 A28 3.15047 0.00113 0.00162 0.00313 0.00474 3.15522 A29 3.14169 0.00001 0.00001 0.00002 0.00004 3.14172 A30 3.14141 0.00001 -0.00003 0.00003 0.00000 3.14141 A31 3.15275 -0.00076 0.00175 -0.00845 -0.00753 3.14522 A32 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A33 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.13486 -0.00215 -0.00123 -0.00727 -0.00850 3.12636 A35 3.14833 0.00215 0.00123 0.00726 0.00849 3.15682 D1 -0.00182 0.00000 0.00002 -0.00001 0.00001 -0.00181 D2 2.05330 -0.00040 -0.00748 -0.00772 -0.01545 2.03785 D3 -2.05722 0.00039 0.00747 0.00760 0.01532 -2.04190 D4 -1.56171 -0.00154 0.00204 -0.01363 -0.01154 -1.57324 D5 0.49341 -0.00193 -0.00546 -0.02134 -0.02699 0.46641 D6 2.66608 -0.00115 0.00949 -0.00601 0.00377 2.66985 D7 1.55807 0.00154 -0.00200 0.01364 0.01159 1.56967 D8 -2.67000 0.00115 -0.00950 0.00593 -0.00387 -2.67386 D9 -0.49732 0.00193 0.00545 0.02126 0.02690 -0.47042 D10 3.13993 0.00000 0.00006 -0.00003 0.00003 3.13996 D11 -1.08814 -0.00040 -0.00745 -0.00774 -0.01543 -1.10357 D12 1.08454 0.00038 0.00750 0.00759 0.01534 1.09987 D13 -2.05613 0.00037 0.00745 0.00747 0.01516 -2.04097 D14 2.05438 -0.00037 -0.00751 -0.00747 -0.01522 2.03916 D15 -0.00085 -0.00001 -0.00003 -0.00008 -0.00010 -0.00095 D16 -0.49358 0.00143 0.00580 0.01617 0.02177 -0.47181 D17 -2.66626 0.00068 -0.00915 0.00123 -0.00861 -2.67487 D18 1.56170 0.00104 -0.00167 0.00862 0.00651 1.56821 D19 2.66446 -0.00068 0.00909 -0.00124 0.00854 2.67300 D20 0.49179 -0.00143 -0.00586 -0.01618 -0.02185 0.46994 D21 -1.56344 -0.00106 0.00162 -0.00879 -0.00673 -1.57017 D22 1.08524 0.00039 0.00740 0.00752 0.01517 1.10041 D23 -1.08744 -0.00036 -0.00755 -0.00742 -0.01522 -1.10265 D24 3.14052 0.00000 -0.00007 -0.00003 -0.00010 3.14042 Item Value Threshold Converged? Maximum Force 0.048621 0.002500 NO RMS Force 0.016567 0.001667 NO Maximum Displacement 0.351222 0.010000 NO RMS Displacement 0.096123 0.006667 NO Predicted change in Energy=-3.619503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.044350 -0.000340 -0.041543 2 6 0 0.089004 -0.000073 2.009051 3 6 0 2.006395 -0.000059 0.090790 4 6 0 -0.040860 2.098036 -0.043666 5 6 0 -0.040467 -2.098709 -0.043266 6 8 0 0.237993 0.000098 3.201537 7 8 0 3.198962 0.000095 0.239259 8 8 0 -0.020017 -3.298878 -0.032757 9 8 0 -0.020608 3.298208 -0.033380 10 15 0 -2.578109 -0.000159 0.320647 11 15 0 0.318772 -0.000264 -2.574807 12 17 0 -3.271948 -0.003639 2.553140 13 17 0 -3.934792 1.770918 -0.387827 14 17 0 -3.938709 -1.766018 -0.393208 15 17 0 -0.394394 1.767621 -3.933180 16 17 0 -0.389947 -1.768899 -3.934527 17 17 0 2.551474 0.002061 -3.267865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.054926 0.000000 3 C 2.055011 2.712217 0.000000 4 C 2.098380 2.938124 2.934508 0.000000 5 C 2.098373 2.938204 2.934612 4.196745 0.000000 6 O 3.255347 1.201757 3.578268 3.874332 3.874439 7 O 3.255446 3.578269 1.201773 3.870123 3.870233 8 O 3.298639 3.881106 3.873475 5.396965 1.200389 9 O 3.298643 3.881004 3.873336 1.200387 5.396962 10 P 2.559514 3.156612 4.590263 3.312518 3.313000 11 P 2.559157 4.589613 3.154913 3.307397 3.307752 12 Cl 4.141228 3.404709 5.824439 4.647619 4.644686 13 Cl 4.288683 5.007231 6.217969 3.922774 5.500773 14 Cl 4.290374 5.011175 6.220701 5.499665 3.928032 15 Cl 4.288713 6.218403 5.008075 3.919500 5.495926 16 Cl 4.289821 6.219667 5.007437 5.496712 3.920819 17 Cl 4.140950 5.823196 3.402598 4.637754 4.639982 6 7 8 9 10 6 O 0.000000 7 O 4.188369 0.000000 8 O 4.627145 4.617255 0.000000 9 O 4.626996 4.617090 6.597085 0.000000 10 P 4.028642 5.777644 4.189305 4.188719 0.000000 11 P 5.776909 4.026719 4.178234 4.177792 4.095799 12 Cl 3.569330 6.872171 5.302878 5.306928 2.337830 13 Cl 5.781995 7.376957 6.415167 4.216524 2.340777 14 Cl 5.786725 7.380076 4.223237 6.413062 2.340743 15 Cl 7.377550 5.783218 6.404909 4.206050 5.097911 16 Cl 7.378826 5.781876 4.207314 6.405539 5.101274 17 Cl 6.870616 3.566393 5.289109 5.286028 6.260195 11 12 13 14 15 11 P 0.000000 12 Cl 6.260121 0.000000 13 Cl 5.100272 3.498242 0.000000 14 Cl 5.099353 3.497358 3.536942 0.000000 15 Cl 2.340770 7.313687 5.010385 6.130267 0.000000 16 Cl 2.340767 7.315182 6.138022 5.013448 3.536523 17 Cl 2.337797 8.233855 7.314036 7.315205 3.498284 16 17 16 Cl 0.000000 17 Cl 3.497526 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 0.000556 0.897212 -0.000114 2 6 0 1.355205 2.442412 0.000546 3 6 0 -1.357010 2.439964 0.000632 4 6 0 -0.003357 0.897593 2.098262 5 6 0 -0.003467 0.899320 -2.098483 6 8 0 2.092428 3.391477 0.000960 7 8 0 -2.095940 3.387720 0.001070 8 8 0 -0.010544 0.921540 -3.298645 9 8 0 -0.010386 0.918847 3.298440 10 15 0 2.049338 -0.636935 -0.000416 11 15 0 -2.046461 -0.638694 -0.000410 12 17 0 4.117831 0.452457 -0.003649 13 17 0 2.508726 -2.097403 1.770243 14 17 0 2.507599 -2.102995 -1.766694 15 17 0 -2.501653 -2.104294 1.767080 16 17 0 -2.505848 -2.101120 -1.769439 17 17 0 -4.116021 0.448599 0.002274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2313945 0.1486779 0.1329622 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 968.3970917551 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= 679 LenP2D= 5061. 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) = -617.515173845 A.U. after 14 cycles Convg = 0.3243D-08 -V/T = 2.2362 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5061. 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 0.010106988 -0.000010206 0.009790587 2 6 -0.001708014 0.000002621 0.013563206 3 6 0.013523909 -0.000000746 -0.001598654 4 6 -0.000367590 0.016827070 -0.000523890 5 6 -0.000371251 -0.016824198 -0.000516916 6 8 -0.000336522 -0.000001583 -0.014796257 7 8 -0.014833224 -0.000001719 -0.000343315 8 8 -0.000111743 0.015393377 0.000130723 9 8 -0.000110492 -0.015396789 0.000134994 10 15 0.022707325 -0.000002080 -0.011560676 11 15 -0.011671603 -0.000003229 0.022616422 12 17 -0.004533612 -0.000014152 0.014343116 13 17 -0.008607019 0.012212686 -0.004692785 14 17 -0.008625976 -0.012192690 -0.004749710 15 17 -0.004713462 0.012222592 -0.008625935 16 17 -0.004700435 -0.012234909 -0.008624987 17 17 0.014352722 0.000023957 -0.004545924 ------------------------------------------------------------------- Cartesian Forces: Max 0.022707325 RMS 0.009684876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025643796 RMS 0.006614373 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.09D+00 RLast= 4.88D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.04172 0.04198 0.05403 Eigenvalues --- 0.05404 0.09372 0.11008 0.12542 0.12555 Eigenvalues --- 0.13612 0.15223 0.15244 0.15471 0.15471 Eigenvalues --- 0.15497 0.15640 0.16294 0.17494 0.19569 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25055 0.25142 Eigenvalues --- 0.26008 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26091 0.80205 0.80209 0.80209 1.15093 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 RFO step: Lambda=-7.99250746D-03. Quartic linear search produced a step of 0.46348. Iteration 1 RMS(Cart)= 0.10229473 RMS(Int)= 0.00182921 Iteration 2 RMS(Cart)= 0.00510977 RMS(Int)= 0.00024209 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00024207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88325 -0.00136 -0.00382 -0.00943 -0.01324 3.87000 R2 3.88341 -0.00143 -0.00374 -0.01008 -0.01382 3.86959 R3 3.96536 0.00143 0.02362 -0.00234 0.02128 3.98665 R4 3.96535 0.00143 0.02362 -0.00234 0.02129 3.98664 R5 4.83678 -0.00187 0.02924 -0.03698 -0.00774 4.82904 R6 4.83611 -0.00177 0.02893 -0.03566 -0.00673 4.82938 R7 2.27099 -0.01472 0.01877 -0.03099 -0.01221 2.25878 R8 2.27102 -0.01476 0.01879 -0.03106 -0.01228 2.25875 R9 2.26840 -0.01539 0.01724 -0.03149 -0.01424 2.25416 R10 2.26841 -0.01539 0.01724 -0.03148 -0.01424 2.25417 R11 4.41786 0.01504 0.07495 0.02739 0.10234 4.52020 R12 4.42343 0.01565 0.08257 0.02580 0.10837 4.53180 R13 4.42336 0.01566 0.08263 0.02582 0.10845 4.53181 R14 4.42341 0.01567 0.08260 0.02590 0.10851 4.53192 R15 4.42341 0.01568 0.08261 0.02593 0.10854 4.53195 R16 4.41780 0.01506 0.07492 0.02748 0.10240 4.52019 A1 1.44142 0.01122 0.02238 0.04168 0.06406 1.50547 A2 1.57157 0.00017 0.00518 0.00067 0.00583 1.57740 A3 1.57163 0.00017 0.00519 0.00066 0.00584 1.57747 A4 1.49375 0.00702 0.01144 0.01783 0.02926 1.52302 A5 1.56906 0.00022 0.00261 0.00143 0.00386 1.57292 A6 1.56914 0.00022 0.00261 0.00143 0.00386 1.57300 A7 1.49286 0.00741 0.01101 0.02032 0.03133 1.52419 A8 1.57252 -0.00020 -0.00121 -0.00134 -0.00326 1.56925 A9 1.56953 -0.00010 -0.00446 -0.00027 -0.00526 1.56426 A10 1.57282 -0.00021 -0.00122 -0.00138 -0.00331 1.56950 A11 1.56975 -0.00009 -0.00444 -0.00025 -0.00523 1.56452 A12 1.85515 -0.02564 -0.04483 -0.07983 -0.12465 1.73050 A13 2.01411 0.00060 0.01471 -0.01830 -0.00358 2.01053 A14 2.13055 -0.00106 0.01407 -0.00732 0.00642 2.13697 A15 2.13201 -0.00113 0.01410 -0.00749 0.00628 2.13829 A16 1.68921 0.00020 -0.02254 0.01163 -0.01091 1.67830 A17 1.68866 0.00024 -0.02253 0.01186 -0.01066 1.67800 A18 1.71287 0.00163 -0.01135 0.01829 0.00648 1.71935 A19 2.13085 -0.00107 0.01411 -0.00728 0.00649 2.13734 A20 2.13179 -0.00113 0.01410 -0.00744 0.00632 2.13811 A21 2.01415 0.00063 0.01473 -0.01833 -0.00359 2.01056 A22 1.71259 0.00166 -0.01148 0.01875 0.00680 1.71939 A23 1.68926 0.00018 -0.02252 0.01133 -0.01118 1.67808 A24 1.68877 0.00021 -0.02248 0.01155 -0.01092 1.67786 A25 3.20095 0.00341 0.02147 0.00631 0.02778 3.22873 A26 3.20101 0.00339 0.02150 0.00618 0.02769 3.22870 A27 3.15524 0.00024 0.00219 -0.00007 0.00212 3.15736 A28 3.15522 0.00025 0.00220 -0.00006 0.00214 3.15736 A29 3.14172 0.00000 0.00002 0.00001 0.00002 3.14175 A30 3.14141 0.00000 0.00000 0.00002 0.00002 3.14143 A31 3.14522 -0.00042 -0.00349 -0.00280 -0.00710 3.13812 A32 3.14161 0.00000 0.00000 0.00000 0.00001 3.14162 A33 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.12636 -0.00050 -0.00394 -0.00048 -0.00442 3.12194 A35 3.15682 0.00049 0.00393 0.00047 0.00440 3.16122 D1 -0.00181 0.00000 0.00000 0.00003 0.00004 -0.00177 D2 2.03785 -0.00004 -0.00716 -0.00653 -0.01375 2.02409 D3 -2.04190 0.00004 0.00710 0.00643 0.01360 -2.02829 D4 -1.57324 -0.00020 -0.00535 -0.00077 -0.00601 -1.57925 D5 0.46641 -0.00025 -0.01251 -0.00733 -0.01980 0.44661 D6 2.66985 -0.00016 0.00175 0.00563 0.00756 2.67741 D7 1.56967 0.00021 0.00537 0.00084 0.00611 1.57577 D8 -2.67386 0.00016 -0.00179 -0.00572 -0.00769 -2.68155 D9 -0.47042 0.00025 0.01247 0.00724 0.01967 -0.45075 D10 3.13996 0.00000 0.00001 0.00002 0.00004 3.14000 D11 -1.10357 -0.00005 -0.00715 -0.00654 -0.01375 -1.11732 D12 1.09987 0.00004 0.00711 0.00643 0.01360 1.11348 D13 -2.04097 0.00006 0.00703 0.00692 0.01401 -2.02696 D14 2.03916 -0.00006 -0.00706 -0.00693 -0.01405 2.02510 D15 -0.00095 0.00000 -0.00005 -0.00009 -0.00014 -0.00109 D16 -0.47181 0.00028 0.01009 0.00835 0.01808 -0.45373 D17 -2.67487 0.00016 -0.00399 -0.00550 -0.00998 -2.68485 D18 1.56821 0.00022 0.00302 0.00134 0.00393 1.57214 D19 2.67300 -0.00017 0.00396 0.00548 0.00993 2.68293 D20 0.46994 -0.00028 -0.01013 -0.00837 -0.01814 0.45181 D21 -1.57017 -0.00023 -0.00312 -0.00153 -0.00422 -1.57439 D22 1.10041 0.00006 0.00703 0.00695 0.01405 1.11445 D23 -1.10265 -0.00005 -0.00705 -0.00690 -0.01402 -1.11667 D24 3.14042 0.00000 -0.00004 -0.00006 -0.00010 3.14032 Item Value Threshold Converged? Maximum Force 0.025644 0.002500 NO RMS Force 0.006614 0.001667 NO Maximum Displacement 0.310021 0.010000 NO RMS Displacement 0.105930 0.006667 NO Predicted change in Energy=-6.521545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.024141 -0.000339 0.027211 2 6 0 0.089955 -0.000049 2.074072 3 6 0 2.070713 -0.000113 0.095144 4 6 0 0.019885 2.109253 0.013106 5 6 0 0.020171 -2.109929 0.013552 6 8 0 0.232194 0.000137 3.260873 7 8 0 3.257353 0.000009 0.238573 8 8 0 0.038205 -3.302616 0.022088 9 8 0 0.037760 3.301939 0.021415 10 15 0 -2.523120 -0.000168 0.231227 11 15 0 0.227821 -0.000269 -2.520255 12 17 0 -3.365336 -0.003625 2.470035 13 17 0 -3.876046 1.819314 -0.549847 14 17 0 -3.879458 -1.814470 -0.555977 15 17 0 -0.558322 1.816262 -3.874325 16 17 0 -0.554002 -1.817692 -3.875652 17 17 0 2.466488 0.002358 -3.362840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.047918 0.000000 3 C 2.047699 2.799920 0.000000 4 C 2.109643 2.949855 2.943136 0.000000 5 C 2.109638 2.949950 2.943247 4.219182 0.000000 6 O 3.240347 1.195294 3.660872 3.878328 3.878457 7 O 3.240113 3.660801 1.195277 3.870522 3.870636 8 O 3.302311 3.888478 3.878524 5.411907 1.192854 9 O 3.302311 3.888348 3.878387 1.192849 5.411902 10 P 2.555418 3.197536 4.595848 3.311210 3.311616 11 P 2.555596 4.596395 3.199463 3.303216 3.303629 12 Cl 4.178033 3.477907 5.932179 4.686201 4.683213 13 Cl 4.342303 5.091581 6.252221 3.947057 5.562093 14 Cl 4.343877 5.095637 6.254628 5.560965 3.952058 15 Cl 4.342958 6.253213 5.095854 3.941102 5.555647 16 Cl 4.343888 6.254416 5.095091 5.556319 3.942206 17 Cl 4.178219 5.933627 3.480561 4.671390 4.673997 6 7 8 9 10 6 O 0.000000 7 O 4.276200 0.000000 8 O 4.629852 4.617046 0.000000 9 O 4.629664 4.616891 6.604555 0.000000 10 P 4.095181 5.780478 4.184529 4.184022 0.000000 11 P 5.781129 4.097462 4.171925 4.171425 3.890800 12 Cl 3.683431 6.988523 5.334780 5.338873 2.391987 13 Cl 5.891403 7.403841 6.471680 4.224026 2.398125 14 Cl 5.896339 7.406599 4.230463 6.469592 2.398131 15 Cl 7.405016 5.896955 6.460711 4.211809 4.900552 16 Cl 7.406254 5.895533 4.212848 6.461264 4.903802 17 Cl 6.990397 3.687228 5.317627 5.314050 6.149269 11 12 13 14 15 11 P 0.000000 12 Cl 6.149291 0.000000 13 Cl 4.902562 3.564214 0.000000 14 Cl 4.900964 3.563738 3.633791 0.000000 15 Cl 2.398189 7.172323 4.696750 5.934947 0.000000 16 Cl 2.398203 7.173715 5.943464 4.698820 3.633957 17 Cl 2.391984 8.248190 7.172307 7.172892 3.563893 16 17 16 Cl 0.000000 17 Cl 3.563554 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 0.000872 1.005112 -0.000204 2 6 0 1.401218 2.499434 0.000300 3 6 0 -1.398702 2.499857 0.000290 4 6 0 -0.006047 0.991785 2.109385 5 6 0 -0.006016 0.992985 -2.109796 6 8 0 2.139543 3.439437 0.000624 7 8 0 -2.136657 3.440127 0.000579 8 8 0 -0.012761 1.011964 -3.302480 9 8 0 -0.012794 1.010104 3.302075 10 15 0 1.946835 -0.651207 -0.000339 11 15 0 -1.943965 -0.652801 -0.000365 12 17 0 4.125140 0.337012 -0.003679 13 17 0 2.351700 -2.160341 1.818891 14 17 0 2.349710 -2.166501 -1.814894 15 17 0 -2.345044 -2.166579 1.815929 16 17 0 -2.349108 -2.163877 -1.818024 17 17 0 -4.123047 0.333698 0.002464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2206411 0.1528488 0.1343360 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 964.3122276834 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= 679 LenP2D= 5066. 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) = -617.523545341 A.U. after 15 cycles Convg = 0.4763D-09 -V/T = 2.2365 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5066. 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 -0.006705935 -0.000014026 -0.007471101 2 6 0.003967292 0.000001743 0.003027018 3 6 0.003005218 -0.000000917 0.003945903 4 6 0.001021665 -0.000175991 0.001461877 5 6 0.001017966 0.000174495 0.001463501 6 8 -0.001396529 -0.000000139 -0.000885736 7 8 -0.000839734 0.000000054 -0.001388133 8 8 -0.000224041 0.000463546 -0.000258858 9 8 -0.000224496 -0.000461770 -0.000257852 10 15 0.003689566 0.000003256 -0.003067632 11 15 -0.003121866 0.000008104 0.003626643 12 17 -0.000887168 -0.000001344 0.002848474 13 17 -0.000199016 0.000651302 -0.000907990 14 17 -0.000181690 -0.000647285 -0.000916814 15 17 -0.000898728 0.000641279 -0.000171033 16 17 -0.000905504 -0.000647909 -0.000162576 17 17 0.002883002 0.000005602 -0.000885692 ------------------------------------------------------------------- Cartesian Forces: Max 0.007471101 RMS 0.002131714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007460967 RMS 0.001591446 Search for a local minimum. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.28D+00 RLast= 3.12D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.04068 0.04087 0.05461 Eigenvalues --- 0.05461 0.09875 0.12131 0.12513 0.12543 Eigenvalues --- 0.13480 0.13946 0.14833 0.14834 0.15471 Eigenvalues --- 0.15471 0.15589 0.15762 0.16173 0.17218 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25007 0.25069 0.25417 Eigenvalues --- 0.26001 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26622 0.80209 0.80209 0.80216 1.16460 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 RFO step: Lambda=-1.11021403D-03. Quartic linear search produced a step of 0.13253. Iteration 1 RMS(Cart)= 0.06954523 RMS(Int)= 0.00071282 Iteration 2 RMS(Cart)= 0.00177118 RMS(Int)= 0.00007343 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00007342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87000 0.00222 -0.00175 0.01662 0.01487 3.88487 R2 3.86959 0.00225 -0.00183 0.01684 0.01501 3.88460 R3 3.98665 -0.00065 0.00282 -0.00509 -0.00227 3.98438 R4 3.98664 -0.00065 0.00282 -0.00509 -0.00227 3.98437 R5 4.82904 -0.00258 -0.00103 -0.02405 -0.02507 4.80397 R6 4.82938 -0.00256 -0.00089 -0.02396 -0.02485 4.80453 R7 2.25878 -0.00105 -0.00162 0.00135 -0.00027 2.25851 R8 2.25875 -0.00100 -0.00163 0.00141 -0.00021 2.25853 R9 2.25416 -0.00047 -0.00189 0.00223 0.00034 2.25450 R10 2.25417 -0.00047 -0.00189 0.00222 0.00033 2.25450 R11 4.52020 0.00298 0.01356 0.00711 0.02067 4.54087 R12 4.53180 0.00090 0.01436 -0.00179 0.01257 4.54437 R13 4.53181 0.00089 0.01437 -0.00183 0.01254 4.54435 R14 4.53192 0.00088 0.01438 -0.00191 0.01247 4.54439 R15 4.53195 0.00088 0.01438 -0.00190 0.01248 4.54443 R16 4.52019 0.00301 0.01357 0.00724 0.02081 4.54101 A1 1.50547 -0.00202 0.00849 -0.00859 -0.00010 1.50537 A2 1.57740 -0.00083 0.00077 -0.00972 -0.00898 1.56843 A3 1.57747 -0.00083 0.00077 -0.00971 -0.00896 1.56851 A4 1.52302 0.00476 0.00388 0.02287 0.02675 1.54977 A5 1.57292 -0.00036 0.00051 -0.00372 -0.00329 1.56964 A6 1.57300 -0.00036 0.00051 -0.00371 -0.00328 1.56972 A7 1.52419 0.00472 0.00415 0.02262 0.02677 1.55097 A8 1.56925 0.00025 -0.00043 0.00256 0.00237 1.57163 A9 1.56426 0.00078 -0.00070 0.00928 0.00865 1.57292 A10 1.56950 0.00024 -0.00044 0.00249 0.00230 1.57180 A11 1.56452 0.00078 -0.00069 0.00926 0.00864 1.57316 A12 1.73050 -0.00746 -0.01652 -0.03691 -0.05343 1.67708 A13 2.01053 0.00020 -0.00047 0.00773 0.00731 2.01784 A14 2.13697 -0.00090 0.00085 -0.00945 -0.00871 2.12826 A15 2.13829 -0.00096 0.00083 -0.00976 -0.00904 2.12925 A16 1.67830 0.00074 -0.00145 0.01032 0.00892 1.68722 A17 1.67800 0.00077 -0.00141 0.01043 0.00906 1.68706 A18 1.71935 0.00080 0.00086 -0.00204 -0.00137 1.71798 A19 2.13734 -0.00093 0.00086 -0.00955 -0.00880 2.12854 A20 2.13811 -0.00097 0.00084 -0.00975 -0.00903 2.12909 A21 2.01056 0.00017 -0.00048 0.00749 0.00707 2.01763 A22 1.71939 0.00084 0.00090 -0.00176 -0.00105 1.71835 A23 1.67808 0.00077 -0.00148 0.01039 0.00894 1.68702 A24 1.67786 0.00079 -0.00145 0.01047 0.00907 1.68693 A25 3.22873 -0.00289 0.00368 -0.01390 -0.01022 3.21851 A26 3.22870 -0.00289 0.00367 -0.01386 -0.01019 3.21851 A27 3.15736 -0.00044 0.00028 -0.00210 -0.00182 3.15554 A28 3.15736 -0.00043 0.00028 -0.00209 -0.00181 3.15555 A29 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A30 3.14143 0.00000 0.00000 0.00003 0.00004 3.14147 A31 3.13812 0.00064 -0.00094 0.00629 0.00541 3.14353 A32 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A33 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.12194 0.00047 -0.00059 0.00230 0.00171 3.12366 A35 3.16122 -0.00047 0.00058 -0.00231 -0.00172 3.15949 D1 -0.00177 0.00000 0.00001 -0.00014 -0.00014 -0.00190 D2 2.02409 0.00050 -0.00182 0.01418 0.01233 2.03642 D3 -2.02829 -0.00050 0.00180 -0.01438 -0.01254 -2.04083 D4 -1.57925 0.00085 -0.00080 0.00976 0.00894 -1.57031 D5 0.44661 0.00135 -0.00262 0.02408 0.02140 0.46801 D6 2.67741 0.00034 0.00100 -0.00448 -0.00346 2.67394 D7 1.57577 -0.00085 0.00081 -0.01002 -0.00919 1.56658 D8 -2.68155 -0.00034 -0.00102 0.00430 0.00327 -2.67828 D9 -0.45075 -0.00135 0.00261 -0.02426 -0.02159 -0.47235 D10 3.14000 0.00000 0.00001 -0.00015 -0.00015 3.13986 D11 -1.11732 0.00050 -0.00182 0.01417 0.01232 -1.10500 D12 1.11348 -0.00050 0.00180 -0.01439 -0.01255 1.10093 D13 -2.02696 -0.00050 0.00186 -0.01396 -0.01207 -2.03903 D14 2.02510 0.00050 -0.00186 0.01425 0.01235 2.03745 D15 -0.00109 0.00000 -0.00002 0.00016 0.00014 -0.00095 D16 -0.45373 -0.00092 0.00240 -0.01826 -0.01570 -0.46943 D17 -2.68485 0.00007 -0.00132 0.00994 0.00871 -2.67614 D18 1.57214 -0.00043 0.00052 -0.00414 -0.00349 1.56864 D19 2.68293 -0.00007 0.00132 -0.00967 -0.00844 2.67448 D20 0.45181 0.00092 -0.00240 0.01854 0.01597 0.46778 D21 -1.57439 0.00043 -0.00056 0.00445 0.00377 -1.57062 D22 1.11445 -0.00049 0.00186 -0.01392 -0.01203 1.10243 D23 -1.11667 0.00050 -0.00186 0.01428 0.01239 -1.10428 D24 3.14032 0.00000 -0.00001 0.00020 0.00018 3.14050 Item Value Threshold Converged? Maximum Force 0.007461 0.002500 NO RMS Force 0.001591 0.001667 YES Maximum Displacement 0.221431 0.010000 NO RMS Displacement 0.070929 0.006667 NO Predicted change in Energy=-6.599978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.046093 -0.000268 0.045045 2 6 0 0.112750 0.000022 2.099749 3 6 0 2.100615 -0.000079 0.112853 4 6 0 0.048189 2.108169 0.049679 5 6 0 0.048391 -2.108699 0.050101 6 8 0 0.243176 0.000209 3.287761 7 8 0 3.288568 0.000022 0.243946 8 8 0 0.067274 -3.301441 0.068280 9 8 0 0.066951 3.300913 0.067652 10 15 0 -2.492425 -0.000152 0.180880 11 15 0 0.180325 -0.000209 -2.493855 12 17 0 -3.413943 -0.003927 2.400078 13 17 0 -3.811710 1.823219 -0.666324 14 17 0 -3.814249 -1.818482 -0.673153 15 17 0 -0.672184 1.820473 -3.813460 16 17 0 -0.668617 -1.821845 -3.814476 17 17 0 2.399194 0.002074 -3.416357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.055785 0.000000 3 C 2.055641 2.810581 0.000000 4 C 2.108442 2.941299 2.942984 0.000000 5 C 2.108438 2.941412 2.943100 4.216867 0.000000 6 O 3.248699 1.195150 3.678331 3.868680 3.868834 7 O 3.248570 3.678291 1.195164 3.870668 3.870792 8 O 3.301324 3.876674 3.877558 5.409676 1.193031 9 O 3.301324 3.876519 3.877420 1.193028 5.409672 10 P 2.542150 3.235583 4.593544 3.304081 3.304363 11 P 2.542446 4.594101 3.237660 3.306400 3.306788 12 Cl 4.185456 3.539459 5.970072 4.687396 4.684038 13 Cl 4.325944 5.135815 6.235954 3.936074 5.556403 14 Cl 4.327118 5.139773 6.237789 5.555132 3.940470 15 Cl 4.326555 6.236682 5.139918 3.940247 5.557402 16 Cl 4.327223 6.237611 5.139202 5.557923 3.940982 17 Cl 4.185499 5.971203 3.541819 4.687885 4.690199 6 7 8 9 10 6 O 0.000000 7 O 4.305719 0.000000 8 O 4.614856 4.615978 0.000000 9 O 4.614629 4.615819 6.602355 0.000000 10 P 4.139592 5.781337 4.178906 4.178547 0.000000 11 P 5.781957 4.142068 4.180365 4.179902 3.781243 12 Cl 3.763312 7.040779 5.331956 5.336553 2.402925 13 Cl 5.949811 7.386920 6.469027 4.215010 2.404776 14 Cl 5.954760 7.389048 4.220796 6.466893 2.404769 15 Cl 7.387732 5.955177 6.469058 4.219129 4.752126 16 Cl 7.388709 5.953932 4.219779 6.469516 4.754756 17 Cl 7.042274 3.766804 5.337955 5.334794 6.071907 11 12 13 14 15 11 P 0.000000 12 Cl 6.072014 0.000000 13 Cl 4.754062 3.591587 0.000000 14 Cl 4.751599 3.591323 3.641708 0.000000 15 Cl 2.404790 7.032334 4.445346 5.742481 0.000000 16 Cl 2.404808 7.032945 5.751208 4.445551 3.642320 17 Cl 2.402997 8.223352 7.032396 7.031818 3.591327 16 17 16 Cl 0.000000 17 Cl 3.591190 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 0.000120 1.043800 -0.000201 2 6 0 1.406825 2.542943 0.000197 3 6 0 -1.403755 2.545397 0.000111 4 6 0 0.001928 1.048395 2.108236 5 6 0 0.002061 1.049160 -2.108631 6 8 0 2.155237 3.474749 0.000451 7 8 0 -2.150481 3.478573 0.000289 8 8 0 0.001573 1.075460 -3.301372 9 8 0 0.001394 1.074278 3.300983 10 15 0 1.890103 -0.656344 -0.000227 11 15 0 -1.891140 -0.655368 -0.000263 12 17 0 4.111501 0.259858 -0.003944 13 17 0 2.222962 -2.188633 1.823024 14 17 0 2.219903 -2.194974 -1.818677 15 17 0 -2.222382 -2.191217 1.820303 16 17 0 -2.225642 -2.189130 -1.822015 17 17 0 -4.111848 0.262699 0.002103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2165277 0.1574561 0.1363909 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 964.6574784281 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= 679 LenP2D= 5058. 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) = -617.524432108 A.U. after 13 cycles Convg = 0.7051D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5058. 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 -0.003673104 -0.000005881 -0.003043532 2 6 0.002483050 -0.000000441 0.001754583 3 6 0.001814805 -0.000002233 0.002375792 4 6 0.000575813 0.000774952 0.000212129 5 6 0.000573320 -0.000775005 0.000212733 6 8 -0.001258413 0.000000111 -0.001258728 7 8 -0.001267254 0.000000384 -0.001246104 8 8 -0.000058554 0.001016801 0.000060303 9 8 -0.000058733 -0.001016740 0.000060982 10 15 0.000750973 0.000002854 -0.001535686 11 15 -0.001423191 0.000005924 0.000813895 12 17 -0.000322130 0.000000484 0.000753623 13 17 0.000551204 -0.000795455 0.000010521 14 17 0.000566648 0.000797039 0.000011837 15 17 -0.000000882 -0.000822414 0.000563150 16 17 -0.000004929 0.000818681 0.000569171 17 17 0.000751377 0.000000939 -0.000314670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673104 RMS 0.001103680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003143539 RMS 0.000806591 Search for a local minimum. Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.34D+00 RLast= 1.09D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.03645 0.04212 0.05401 Eigenvalues --- 0.05404 0.08429 0.10614 0.12543 0.13134 Eigenvalues --- 0.14077 0.14385 0.14715 0.15103 0.15282 Eigenvalues --- 0.15471 0.15471 0.15593 0.15985 0.16343 Eigenvalues --- 0.24950 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25003 0.25059 0.25723 Eigenvalues --- 0.25997 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.26471 0.80204 0.80209 0.80209 1.15917 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 RFO step: Lambda=-4.14834648D-04. Quartic linear search produced a step of 1.15805. Iteration 1 RMS(Cart)= 0.10432895 RMS(Int)= 0.00186158 Iteration 2 RMS(Cart)= 0.00323546 RMS(Int)= 0.00030135 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00030134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88487 0.00054 0.01721 -0.00385 0.01336 3.89823 R2 3.88460 0.00058 0.01738 -0.00332 0.01406 3.89865 R3 3.98438 -0.00024 -0.00263 0.00033 -0.00230 3.98208 R4 3.98437 -0.00024 -0.00263 0.00033 -0.00230 3.98207 R5 4.80397 -0.00158 -0.02904 -0.01433 -0.04337 4.76059 R6 4.80453 -0.00167 -0.02878 -0.01575 -0.04452 4.76001 R7 2.25851 -0.00139 -0.00032 -0.00133 -0.00164 2.25686 R8 2.25853 -0.00140 -0.00025 -0.00140 -0.00165 2.25689 R9 2.25450 -0.00102 0.00039 -0.00102 -0.00063 2.25387 R10 2.25450 -0.00102 0.00039 -0.00102 -0.00063 2.25387 R11 4.54087 0.00082 0.02394 -0.00558 0.01835 4.55922 R12 4.54437 -0.00091 0.01456 -0.01228 0.00227 4.54664 R13 4.54435 -0.00092 0.01453 -0.01232 0.00220 4.54656 R14 4.54439 -0.00093 0.01445 -0.01237 0.00207 4.54647 R15 4.54443 -0.00093 0.01445 -0.01238 0.00208 4.54651 R16 4.54101 0.00081 0.02410 -0.00573 0.01837 4.55938 A1 1.50537 -0.00029 -0.00011 0.00735 0.00722 1.51260 A2 1.56843 -0.00025 -0.01039 -0.00023 -0.01072 1.55771 A3 1.56851 -0.00025 -0.01038 -0.00024 -0.01071 1.55779 A4 1.54977 0.00189 0.03098 0.00211 0.03309 1.58286 A5 1.56964 -0.00028 -0.00380 -0.00227 -0.00621 1.56343 A6 1.56972 -0.00028 -0.00380 -0.00228 -0.00621 1.56351 A7 1.55097 0.00154 0.03101 -0.00064 0.03035 1.58131 A8 1.57163 0.00027 0.00275 0.00231 0.00589 1.57752 A9 1.57292 0.00023 0.01002 0.00007 0.01051 1.58343 A10 1.57180 0.00026 0.00266 0.00226 0.00575 1.57755 A11 1.57316 0.00023 0.01000 0.00002 0.01044 1.58360 A12 1.67708 -0.00314 -0.06187 -0.00881 -0.07066 1.60642 A13 2.01784 0.00027 0.00846 0.00922 0.01788 2.03572 A14 2.12826 -0.00024 -0.01009 -0.00469 -0.01531 2.11295 A15 2.12925 -0.00028 -0.01047 -0.00488 -0.01588 2.11337 A16 1.68722 0.00017 0.01033 0.00630 0.01678 1.70400 A17 1.68706 0.00019 0.01049 0.00632 0.01696 1.70402 A18 1.71798 0.00004 -0.00159 -0.00922 -0.01172 1.70626 A19 2.12854 -0.00025 -0.01019 -0.00483 -0.01557 2.11297 A20 2.12909 -0.00027 -0.01045 -0.00494 -0.01593 2.11315 A21 2.01763 0.00026 0.00819 0.00965 0.01804 2.03567 A22 1.71835 0.00002 -0.00121 -0.01001 -0.01215 1.70620 A23 1.68702 0.00019 0.01036 0.00666 0.01717 1.70419 A24 1.68693 0.00020 0.01050 0.00664 0.01730 1.70423 A25 3.21851 -0.00251 -0.01184 -0.01101 -0.02285 3.19566 A26 3.21851 -0.00248 -0.01180 -0.01078 -0.02258 3.19592 A27 3.15554 -0.00011 -0.00211 0.00053 -0.00158 3.15396 A28 3.15555 -0.00011 -0.00210 0.00053 -0.00156 3.15398 A29 3.14175 0.00000 0.00000 -0.00003 -0.00003 3.14172 A30 3.14147 0.00000 0.00004 0.00003 0.00007 3.14154 A31 3.14353 0.00053 0.00626 0.00457 0.01123 3.15475 A32 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A33 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14159 A34 3.12366 -0.00013 0.00198 -0.00260 -0.00061 3.12304 A35 3.15949 0.00012 -0.00200 0.00259 0.00060 3.16009 D1 -0.00190 0.00000 -0.00016 -0.00153 -0.00169 -0.00360 D2 2.03642 0.00029 0.01427 0.01231 0.02642 2.06284 D3 -2.04083 -0.00029 -0.01452 -0.01525 -0.02961 -2.07044 D4 -1.57031 0.00025 0.01035 -0.00126 0.00893 -1.56138 D5 0.46801 0.00054 0.02478 0.01258 0.03704 0.50505 D6 2.67394 -0.00003 -0.00401 -0.01498 -0.01898 2.65496 D7 1.56658 -0.00026 -0.01065 -0.00181 -0.01230 1.55428 D8 -2.67828 0.00003 0.00379 0.01203 0.01581 -2.66247 D9 -0.47235 -0.00054 -0.02501 -0.01553 -0.04022 -0.51257 D10 3.13986 0.00000 -0.00017 -0.00156 -0.00173 3.13813 D11 -1.10500 0.00029 0.01426 0.01228 0.02638 -1.07862 D12 1.10093 -0.00029 -0.01453 -0.01528 -0.02964 1.07128 D13 -2.03903 -0.00030 -0.01398 -0.01282 -0.02663 -2.06566 D14 2.03745 0.00030 0.01430 0.01636 0.03049 2.06794 D15 -0.00095 0.00000 0.00016 0.00182 0.00199 0.00104 D16 -0.46943 -0.00059 -0.01819 -0.01510 -0.03266 -0.50209 D17 -2.67614 0.00002 0.01009 0.01409 0.02446 -2.65168 D18 1.56864 -0.00028 -0.00405 -0.00045 -0.00404 1.56460 D19 2.67448 -0.00002 -0.00978 -0.01054 -0.02059 2.65389 D20 0.46778 0.00058 0.01850 0.01864 0.03652 0.50430 D21 -1.57062 0.00028 0.00436 0.00411 0.00802 -1.56260 D22 1.10243 -0.00030 -0.01393 -0.01279 -0.02655 1.07588 D23 -1.10428 0.00030 0.01435 0.01639 0.03057 -1.07371 D24 3.14050 0.00000 0.00021 0.00186 0.00207 -3.14061 Item Value Threshold Converged? Maximum Force 0.003144 0.002500 NO RMS Force 0.000807 0.001667 YES Maximum Displacement 0.328852 0.010000 NO RMS Displacement 0.106337 0.006667 NO Predicted change in Energy=-8.867873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.075521 0.000091 0.071919 2 6 0 0.137325 0.000749 2.133848 3 6 0 2.137778 0.000667 0.130162 4 6 0 0.089709 2.107101 0.098417 5 6 0 0.090699 -2.106896 0.099548 6 8 0 0.237564 0.001166 3.323915 7 8 0 3.328001 0.001012 0.228660 8 8 0 0.114461 -3.298925 0.131599 9 8 0 0.112886 3.299155 0.129876 10 15 0 -2.443273 -0.000445 0.117025 11 15 0 0.120144 -0.000358 -2.446572 12 17 0 -3.486201 -0.007746 2.292587 13 17 0 -3.702344 1.815451 -0.834813 14 17 0 -3.702629 -1.809550 -0.847174 15 17 0 -0.836924 1.812774 -3.705484 16 17 0 -0.839964 -1.812055 -3.705277 17 17 0 2.295646 -0.002189 -3.489837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.062855 0.000000 3 C 2.063079 2.831355 0.000000 4 C 2.107224 2.929498 2.938138 0.000000 5 C 2.107222 2.929628 2.938246 4.213997 0.000000 6 O 3.256031 1.194281 3.716298 3.854952 3.855131 7 O 3.256255 3.716202 1.194292 3.865114 3.865239 8 O 3.299786 3.859712 3.870545 5.406184 1.192697 9 O 3.299785 3.859531 3.870427 1.192694 5.406181 10 P 2.519198 3.275219 4.581070 3.295162 3.295217 11 P 2.518886 4.580452 3.272675 3.304433 3.304708 12 Cl 4.197296 3.627011 6.025387 4.698307 4.691488 13 Cl 4.288352 5.181617 6.191255 3.916076 5.535794 14 Cl 4.288817 5.187381 6.192126 5.533184 3.920973 15 Cl 4.288024 6.191154 5.181193 3.926187 5.540989 16 Cl 4.288263 6.191667 5.183001 5.540051 3.928073 17 Cl 4.197031 6.023636 3.623441 4.710715 4.709062 6 7 8 9 10 6 O 0.000000 7 O 4.373946 0.000000 8 O 4.593108 4.607152 0.000000 9 O 4.592837 4.607002 6.598080 0.000000 10 P 4.179837 5.772354 4.173990 4.173904 0.000000 11 P 5.771682 4.176986 4.186591 4.186278 3.625347 12 Cl 3.863954 7.119917 5.335401 5.344749 2.412638 13 Cl 6.009120 7.338182 6.454363 4.205709 2.405978 14 Cl 6.016793 7.339299 4.212649 6.450709 2.405934 15 Cl 7.338181 6.008874 6.462028 4.221546 4.525449 16 Cl 7.338827 6.011240 4.224136 6.460712 4.523553 17 Cl 7.117790 3.859143 5.361048 5.363360 5.955402 11 12 13 14 15 11 P 0.000000 12 Cl 5.955284 0.000000 13 Cl 4.528394 3.626485 0.000000 14 Cl 4.521597 3.626490 3.625022 0.000000 15 Cl 2.405886 6.805131 4.056031 5.431706 0.000000 16 Cl 2.405908 6.799447 5.439815 4.045197 3.624831 17 Cl 2.412719 8.177176 6.806531 6.799230 3.626788 16 17 16 Cl 0.000000 17 Cl 3.626856 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 -0.000639 1.096660 -0.000090 2 6 0 1.414850 2.597247 0.000152 3 6 0 -1.416505 2.597200 -0.000016 4 6 0 0.008024 1.126068 2.106911 5 6 0 0.008254 1.126277 -2.107086 6 8 0 2.186196 3.509022 0.000314 7 8 0 -2.187751 3.509073 0.000026 8 8 0 0.014182 1.165373 -3.299127 9 8 0 0.013874 1.165061 3.298953 10 15 0 1.810929 -0.653935 -0.000034 11 15 0 -1.814417 -0.651195 -0.000060 12 17 0 4.087377 0.145156 -0.007510 13 17 0 2.026883 -2.216899 1.816346 14 17 0 2.018448 -2.226944 -1.808652 15 17 0 -2.029147 -2.217406 1.813546 16 17 0 -2.026742 -2.220520 -1.811283 17 17 0 -4.089795 0.151216 -0.002206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124232 0.1650631 0.1399000 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 967.0466561231 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= 5049. 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) = -617.524270910 A.U. after 16 cycles Convg = 0.5973D-09 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5049. 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 0.001308930 0.000012994 0.002550202 2 6 0.000222029 -0.000004157 -0.000204593 3 6 -0.000222805 -0.000004275 0.000248615 4 6 -0.000245807 0.000772367 -0.001063799 5 6 -0.000251307 -0.000767317 -0.001070180 6 8 -0.000573908 0.000001029 -0.000144111 7 8 -0.000165546 0.000000972 -0.000592705 8 8 0.000202966 0.000537151 0.000371349 9 8 0.000202567 -0.000540275 0.000370554 10 15 -0.002727606 -0.000010383 -0.000239378 11 15 -0.000139627 -0.000013586 -0.002666676 12 17 0.000144274 0.000004687 -0.000993206 13 17 0.000326021 -0.001286074 0.001325631 14 17 0.000331924 0.001289975 0.001347829 15 17 0.001310407 -0.001274462 0.000298761 16 17 0.001325349 0.001280135 0.000300269 17 17 -0.001047862 0.000001221 0.000161436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727606 RMS 0.000933644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007230117 RMS 0.001282276 Search for a local minimum. Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 Trust test=-1.82D+00 RLast= 1.75D-01 DXMaxT set to 4.24D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.55769. Iteration 1 RMS(Cart)= 0.05962534 RMS(Int)= 0.00060000 Iteration 2 RMS(Cart)= 0.00081201 RMS(Int)= 0.00005220 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89823 -0.00036 -0.00745 0.00000 -0.00745 3.89078 R2 3.89865 -0.00040 -0.00784 0.00000 -0.00784 3.89082 R3 3.98208 0.00022 0.00128 0.00000 0.00128 3.98336 R4 3.98207 0.00022 0.00128 0.00000 0.00128 3.98335 R5 4.76059 0.00195 0.02419 0.00000 0.02419 4.78478 R6 4.76001 0.00193 0.02483 0.00000 0.02483 4.78483 R7 2.25686 -0.00019 0.00092 0.00000 0.00092 2.25778 R8 2.25689 -0.00021 0.00092 0.00000 0.00092 2.25780 R9 2.25387 -0.00053 0.00035 0.00000 0.00035 2.25422 R10 2.25387 -0.00052 0.00035 0.00000 0.00035 2.25422 R11 4.55922 -0.00096 -0.01024 0.00000 -0.01024 4.54899 R12 4.54664 -0.00167 -0.00127 0.00000 -0.00127 4.54537 R13 4.54656 -0.00168 -0.00123 0.00000 -0.00123 4.54533 R14 4.54647 -0.00164 -0.00116 0.00000 -0.00116 4.54531 R15 4.54651 -0.00165 -0.00116 0.00000 -0.00116 4.54535 R16 4.55938 -0.00101 -0.01025 0.00000 -0.01025 4.54913 A1 1.51260 -0.00068 -0.00403 0.00000 -0.00403 1.50857 A2 1.55771 0.00039 0.00598 0.00000 0.00600 1.56370 A3 1.55779 0.00039 0.00597 0.00000 0.00599 1.56379 A4 1.58286 -0.00327 -0.01845 0.00000 -0.01845 1.56440 A5 1.56343 -0.00003 0.00346 0.00000 0.00348 1.56691 A6 1.56351 -0.00003 0.00347 0.00000 0.00348 1.56699 A7 1.58131 -0.00328 -0.01692 0.00000 -0.01692 1.56439 A8 1.57752 -0.00001 -0.00328 0.00000 -0.00340 1.57411 A9 1.58343 -0.00042 -0.00586 0.00000 -0.00594 1.57749 A10 1.57755 -0.00001 -0.00321 0.00000 -0.00332 1.57423 A11 1.58360 -0.00042 -0.00582 0.00000 -0.00590 1.57770 A12 1.60642 0.00723 0.03940 0.00000 0.03940 1.64582 A13 2.03572 -0.00013 -0.00997 0.00000 -0.01001 2.02571 A14 2.11295 0.00140 0.00854 0.00000 0.00865 2.12160 A15 2.11337 0.00141 0.00886 0.00000 0.00896 2.12233 A16 1.70400 -0.00114 -0.00936 0.00000 -0.00938 1.69462 A17 1.70402 -0.00115 -0.00946 0.00000 -0.00949 1.69453 A18 1.70626 -0.00125 0.00654 0.00000 0.00671 1.71297 A19 2.11297 0.00142 0.00868 0.00000 0.00879 2.12177 A20 2.11315 0.00144 0.00889 0.00000 0.00900 2.12215 A21 2.03567 -0.00012 -0.01006 0.00000 -0.01010 2.02557 A22 1.70620 -0.00130 0.00677 0.00000 0.00695 1.71315 A23 1.70419 -0.00116 -0.00958 0.00000 -0.00961 1.69459 A24 1.70423 -0.00117 -0.00965 0.00000 -0.00968 1.69455 A25 3.19566 -0.00126 0.01274 0.00000 0.01274 3.20840 A26 3.19592 -0.00130 0.01259 0.00000 0.01259 3.20852 A27 3.15396 0.00045 0.00088 0.00000 0.00088 3.15484 A28 3.15398 0.00045 0.00087 0.00000 0.00087 3.15486 A29 3.14172 0.00000 0.00002 0.00000 0.00002 3.14174 A30 3.14154 0.00000 -0.00004 0.00000 -0.00004 3.14150 A31 3.15475 0.00008 -0.00626 0.00000 -0.00632 3.14843 A32 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A34 3.12304 -0.00067 0.00034 0.00000 0.00034 3.12339 A35 3.16009 0.00067 -0.00033 0.00000 -0.00033 3.15976 D1 -0.00360 0.00000 0.00094 0.00000 0.00094 -0.00265 D2 2.06284 -0.00055 -0.01473 0.00000 -0.01470 2.04814 D3 -2.07044 0.00055 0.01651 0.00000 0.01648 -2.05396 D4 -1.56138 -0.00037 -0.00498 0.00000 -0.00495 -1.56633 D5 0.50505 -0.00092 -0.02066 0.00000 -0.02060 0.48445 D6 2.65496 0.00019 0.01059 0.00000 0.01058 2.66554 D7 1.55428 0.00037 0.00686 0.00000 0.00683 1.56111 D8 -2.66247 -0.00018 -0.00882 0.00000 -0.00881 -2.67128 D9 -0.51257 0.00092 0.02243 0.00000 0.02237 -0.49019 D10 3.13813 0.00000 0.00096 0.00000 0.00096 3.13909 D11 -1.07862 -0.00055 -0.01471 0.00000 -0.01468 -1.09330 D12 1.07128 0.00055 0.01653 0.00000 0.01650 1.08778 D13 -2.06566 0.00054 0.01485 0.00000 0.01482 -2.05084 D14 2.06794 -0.00055 -0.01700 0.00000 -0.01697 2.05097 D15 0.00104 0.00000 -0.00111 0.00000 -0.00111 -0.00007 D16 -0.50209 0.00047 0.01821 0.00000 0.01812 -0.48397 D17 -2.65168 -0.00062 -0.01364 0.00000 -0.01367 -2.66535 D18 1.56460 -0.00007 0.00226 0.00000 0.00219 1.56679 D19 2.65389 0.00061 0.01149 0.00000 0.01152 2.66541 D20 0.50430 -0.00048 -0.02037 0.00000 -0.02027 0.48403 D21 -1.56260 0.00007 -0.00447 0.00000 -0.00441 -1.56701 D22 1.07588 0.00054 0.01481 0.00000 0.01477 1.09065 D23 -1.07371 -0.00055 -0.01705 0.00000 -0.01702 -1.09073 D24 -3.14061 0.00000 -0.00115 0.00000 -0.00115 3.14142 Item Value Threshold Converged? Maximum Force 0.007230 0.002500 NO RMS Force 0.001282 0.001667 YES Maximum Displacement 0.182807 0.010000 NO RMS Displacement 0.059451 0.006667 NO Predicted change in Energy=-2.389976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.059377 -0.000105 0.057192 2 6 0 0.123891 0.000347 2.115093 3 6 0 2.117326 0.000254 0.120777 4 6 0 0.066770 2.107737 0.071455 5 6 0 0.067319 -2.107937 0.072189 6 8 0 0.240968 0.000636 3.304108 7 8 0 3.306393 0.000464 0.237457 8 8 0 0.088337 -3.300387 0.096499 9 8 0 0.087462 3.300198 0.095389 10 15 0 -2.470819 -0.000273 0.152708 11 15 0 0.153780 -0.000266 -2.473073 12 17 0 -3.446186 -0.005603 2.353468 13 17 0 -3.764442 1.819913 -0.741143 14 17 0 -3.766039 -1.814694 -0.750436 15 17 0 -0.745344 1.817201 -3.766803 16 17 0 -0.744712 -1.817686 -3.767344 17 17 0 2.354321 0.000201 -3.449135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058912 0.000000 3 C 2.058931 2.819766 0.000000 4 C 2.107904 2.936123 2.940867 0.000000 5 C 2.107900 2.936243 2.940979 4.215675 0.000000 6 O 3.251990 1.194765 3.695174 3.862677 3.862841 7 O 3.252016 3.695110 1.194778 3.868244 3.868368 8 O 3.300643 3.869216 3.874483 5.408226 1.192883 9 O 3.300644 3.869050 3.874354 1.192880 5.408222 10 P 2.531998 3.253225 4.588255 3.299950 3.300132 11 P 2.532025 4.588263 3.253240 3.305430 3.305769 12 Cl 4.190690 3.578031 5.994798 4.691977 4.687084 13 Cl 4.309454 5.156359 6.216853 3.927002 5.547243 14 Cl 4.310314 5.161123 6.218282 5.545395 3.931582 15 Cl 4.309654 6.217172 5.158435 3.933976 5.550224 16 Cl 4.310132 6.217940 5.158842 5.550120 3.935181 17 Cl 4.190597 5.994619 3.577771 4.697782 4.698335 6 7 8 9 10 6 O 0.000000 7 O 4.336033 0.000000 8 O 4.605303 4.612090 0.000000 9 O 4.605057 4.611935 6.600586 0.000000 10 P 4.157537 5.777833 4.176505 4.176266 0.000000 11 P 5.777839 4.157636 4.183035 4.182637 3.712579 12 Cl 3.807737 7.076359 5.333138 5.339841 2.407221 13 Cl 5.976382 7.366462 6.462432 4.210487 2.405308 14 Cl 5.982547 7.368177 4.216728 6.459646 2.405284 15 Cl 7.366852 5.979231 6.466052 4.220116 4.652208 16 Cl 7.367720 5.979595 4.221571 6.465753 4.652874 17 Cl 7.076197 3.807545 5.347905 5.347175 6.021233 11 12 13 14 15 11 P 0.000000 12 Cl 6.021235 0.000000 13 Cl 4.654578 3.606994 0.000000 14 Cl 4.650227 3.606847 3.634619 0.000000 15 Cl 2.405275 6.933605 4.274293 5.604795 0.000000 16 Cl 2.405295 6.931518 5.613269 4.269679 3.634886 17 Cl 2.407297 8.204640 6.934251 6.930774 3.606983 16 17 16 Cl 0.000000 17 Cl 3.606934 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 1.067636 -0.000164 2 6 0 1.410285 2.567467 0.000132 3 6 0 -1.409481 2.568729 0.000011 4 6 0 0.004590 1.083183 2.107677 5 6 0 0.004764 1.083614 -2.107998 6 8 0 2.168877 3.490506 0.000325 7 8 0 -2.167156 3.492539 0.000109 8 8 0 0.007125 1.115530 -3.300452 9 8 0 0.006892 1.114872 3.300134 10 15 0 1.855250 -0.655184 -0.000119 11 15 0 -1.857328 -0.653537 -0.000149 12 17 0 4.101690 0.209797 -0.005524 13 17 0 2.136880 -2.201945 1.820244 14 17 0 2.131468 -2.210053 -1.814362 15 17 0 -2.137412 -2.203727 1.817490 16 17 0 -2.138205 -2.204073 -1.817396 17 17 0 -4.102947 0.213802 0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2146424 0.1607572 0.1379251 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 965.6391585695 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= 679 LenP2D= 5052. 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) = -617.524649724 A.U. after 15 cycles Convg = 0.8070D-09 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5052. 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 -0.001534872 0.000003073 -0.000633987 2 6 0.001452297 -0.000002152 0.000883240 3 6 0.000912017 -0.000003177 0.001404993 4 6 0.000224522 0.000774634 -0.000338844 5 6 0.000221100 -0.000772716 -0.000340897 6 8 -0.000948136 0.000000520 -0.000775852 7 8 -0.000790894 0.000000664 -0.000948037 8 8 0.000056297 0.000805709 0.000195549 9 8 0.000056087 -0.000806830 0.000195645 10 15 -0.000666432 -0.000002708 -0.000955892 11 15 -0.000850922 -0.000002143 -0.000603169 12 17 -0.000129470 0.000001738 -0.000046771 13 17 0.000503552 -0.001024188 0.000536565 14 17 0.000511578 0.001026395 0.000550428 15 17 0.000524625 -0.001034454 0.000498540 16 17 0.000530888 0.001035492 0.000498240 17 17 -0.000072238 0.000000142 -0.000119752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534872 RMS 0.000675591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001958938 RMS 0.000512612 Search for a local minimum. Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 9 Eigenvalues --- 0.00230 0.00230 0.03583 0.04338 0.05323 Eigenvalues --- 0.05325 0.09348 0.11271 0.12543 0.13486 Eigenvalues --- 0.14163 0.14273 0.14625 0.14777 0.15261 Eigenvalues --- 0.15470 0.15471 0.15553 0.15914 0.17184 Eigenvalues --- 0.23284 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.25011 0.25106 0.25720 Eigenvalues --- 0.25935 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.27125 0.80209 0.80209 0.80217 1.18292 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 RFO step: Lambda=-8.75498872D-05. Quartic linear search produced a step of 0.01650. Iteration 1 RMS(Cart)= 0.00434947 RMS(Int)= 0.00001468 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89078 0.00012 0.00010 0.00176 0.00186 3.89264 R2 3.89082 0.00014 0.00010 0.00186 0.00196 3.89277 R3 3.98336 -0.00003 -0.00002 -0.00058 -0.00060 3.98276 R4 3.98335 -0.00003 -0.00002 -0.00059 -0.00060 3.98275 R5 4.78478 -0.00021 -0.00032 -0.00319 -0.00350 4.78128 R6 4.78483 -0.00027 -0.00032 -0.00366 -0.00398 4.78085 R7 2.25778 -0.00087 -0.00001 -0.00072 -0.00073 2.25705 R8 2.25780 -0.00088 -0.00001 -0.00074 -0.00075 2.25705 R9 2.25422 -0.00080 0.00000 -0.00059 -0.00059 2.25363 R10 2.25422 -0.00080 0.00000 -0.00059 -0.00059 2.25363 R11 4.54899 0.00001 0.00013 -0.00142 -0.00128 4.54771 R12 4.54537 -0.00125 0.00002 -0.00703 -0.00701 4.53836 R13 4.54533 -0.00126 0.00002 -0.00708 -0.00706 4.53826 R14 4.54531 -0.00125 0.00002 -0.00704 -0.00702 4.53829 R15 4.54535 -0.00125 0.00002 -0.00705 -0.00704 4.53831 R16 4.54913 -0.00002 0.00013 -0.00153 -0.00139 4.54774 A1 1.50857 -0.00013 0.00005 -0.00142 -0.00137 1.50720 A2 1.56370 0.00002 -0.00008 -0.00043 -0.00051 1.56320 A3 1.56379 0.00002 -0.00008 -0.00043 -0.00051 1.56328 A4 1.56440 -0.00014 0.00024 -0.00004 0.00020 1.56460 A5 1.56691 -0.00018 -0.00005 -0.00162 -0.00166 1.56524 A6 1.56699 -0.00018 -0.00005 -0.00162 -0.00167 1.56532 A7 1.56439 -0.00033 0.00022 -0.00092 -0.00070 1.56369 A8 1.57411 0.00018 0.00004 0.00160 0.00164 1.57575 A9 1.57749 -0.00003 0.00008 0.00031 0.00039 1.57788 A10 1.57423 0.00018 0.00004 0.00157 0.00161 1.57584 A11 1.57770 -0.00003 0.00008 0.00030 0.00038 1.57808 A12 1.64582 0.00060 -0.00052 0.00239 0.00187 1.64769 A13 2.02571 0.00017 0.00013 0.00092 0.00105 2.02676 A14 2.12160 0.00036 -0.00011 0.00089 0.00078 2.12237 A15 2.12233 0.00036 -0.00011 0.00084 0.00073 2.12305 A16 1.69462 -0.00035 0.00012 -0.00080 -0.00068 1.69394 A17 1.69453 -0.00035 0.00012 -0.00081 -0.00068 1.69385 A18 1.71297 -0.00047 -0.00008 -0.00177 -0.00186 1.71112 A19 2.12177 0.00037 -0.00011 0.00083 0.00071 2.12248 A20 2.12215 0.00038 -0.00011 0.00085 0.00074 2.12289 A21 2.02557 0.00018 0.00013 0.00108 0.00121 2.02679 A22 1.71315 -0.00050 -0.00009 -0.00211 -0.00220 1.71095 A23 1.69459 -0.00035 0.00012 -0.00066 -0.00054 1.69405 A24 1.69455 -0.00035 0.00013 -0.00069 -0.00057 1.69398 A25 3.20840 -0.00196 -0.00017 -0.00937 -0.00953 3.19887 A26 3.20852 -0.00196 -0.00016 -0.00935 -0.00952 3.19900 A27 3.15484 0.00013 -0.00001 0.00049 0.00048 3.15532 A28 3.15486 0.00013 -0.00001 0.00049 0.00048 3.15534 A29 3.14174 0.00000 0.00000 0.00000 -0.00001 3.14173 A30 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 A31 3.14843 0.00036 0.00008 0.00318 0.00326 3.15169 A32 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A33 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14159 A34 3.12339 -0.00037 0.00000 -0.00148 -0.00148 3.12190 A35 3.15976 0.00037 0.00000 0.00148 0.00148 3.16124 D1 -0.00265 0.00000 -0.00001 0.00085 0.00084 -0.00181 D2 2.04814 -0.00003 0.00019 0.00133 0.00152 2.04966 D3 -2.05396 0.00004 -0.00022 0.00042 0.00021 -2.05375 D4 -1.56633 -0.00002 0.00007 0.00129 0.00135 -1.56498 D5 0.48445 -0.00005 0.00027 0.00177 0.00204 0.48649 D6 2.66554 0.00002 -0.00014 0.00086 0.00072 2.66627 D7 1.56111 0.00002 -0.00009 0.00041 0.00032 1.56144 D8 -2.67128 -0.00001 0.00012 0.00089 0.00101 -2.67028 D9 -0.49019 0.00005 -0.00029 -0.00002 -0.00031 -0.49050 D10 3.13909 0.00000 -0.00001 0.00085 0.00083 3.13992 D11 -1.09330 -0.00003 0.00019 0.00132 0.00152 -1.09179 D12 1.08778 0.00004 -0.00022 0.00042 0.00020 1.08799 D13 -2.05084 0.00002 -0.00019 -0.00149 -0.00169 -2.05253 D14 2.05097 -0.00002 0.00022 0.00004 0.00026 2.05123 D15 -0.00007 0.00000 0.00001 -0.00072 -0.00070 -0.00078 D16 -0.48397 -0.00016 -0.00024 -0.00312 -0.00336 -0.48733 D17 -2.66535 -0.00021 0.00018 -0.00159 -0.00141 -2.66676 D18 1.56679 -0.00018 -0.00003 -0.00234 -0.00237 1.56442 D19 2.66541 0.00020 -0.00015 0.00014 -0.00001 2.66540 D20 0.48403 0.00016 0.00027 0.00167 0.00194 0.48597 D21 -1.56701 0.00018 0.00006 0.00092 0.00097 -1.56604 D22 1.09065 0.00002 -0.00019 -0.00148 -0.00167 1.08898 D23 -1.09073 -0.00002 0.00022 0.00005 0.00028 -1.09045 D24 3.14142 0.00000 0.00002 -0.00070 -0.00069 3.14073 Item Value Threshold Converged? Maximum Force 0.001959 0.002500 YES RMS Force 0.000513 0.001667 YES Maximum Displacement 0.020780 0.010000 NO RMS Displacement 0.004349 0.006667 YES Predicted change in Energy=-4.406358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.057273 -0.000200 0.056116 2 6 0 0.123747 0.000023 2.114939 3 6 0 2.116230 -0.000060 0.120625 4 6 0 0.068357 2.107302 0.071551 5 6 0 0.068482 -2.107693 0.071833 6 8 0 0.230563 0.000177 3.304531 7 8 0 3.305914 0.000020 0.226461 8 8 0 0.091993 -3.299748 0.097821 9 8 0 0.091779 3.299358 0.097421 10 15 0 -2.470999 -0.000156 0.153434 11 15 0 0.154456 -0.000110 -2.471934 12 17 0 -3.446770 -0.003821 2.353276 13 17 0 -3.764804 1.815130 -0.740138 14 17 0 -3.766487 -1.810933 -0.746690 15 17 0 -0.744217 1.812384 -3.766052 16 17 0 -0.741358 -1.813420 -3.766911 17 17 0 2.354240 0.001749 -3.447882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059896 0.000000 3 C 2.059967 2.819092 0.000000 4 C 2.107587 2.935835 2.938906 0.000000 5 C 2.107581 2.935950 2.939008 4.214994 0.000000 6 O 3.253034 1.194378 3.700405 3.862440 3.862606 7 O 3.253103 3.700342 1.194382 3.866058 3.866177 8 O 3.299995 3.867592 3.871175 5.407165 1.192571 9 O 3.299997 3.867429 3.871059 1.192567 5.407161 10 P 2.530145 3.252724 4.587347 3.300971 3.301110 11 P 2.529917 4.586976 3.251141 3.304226 3.304549 12 Cl 4.189901 3.578465 5.994306 4.692464 4.689163 13 Cl 4.305545 5.154310 6.214692 3.929037 5.544539 14 Cl 4.306320 5.157752 6.215936 5.543294 3.932560 15 Cl 4.305440 6.214827 5.154937 3.933758 5.545885 16 Cl 4.305940 6.215557 5.154321 5.546304 3.934259 17 Cl 4.189757 5.993337 3.576436 4.695213 4.697108 6 7 8 9 10 6 O 0.000000 7 O 4.351126 0.000000 8 O 4.603444 4.608069 0.000000 9 O 4.603195 4.607922 6.599106 0.000000 10 P 4.150645 5.777374 4.178436 4.178249 0.000000 11 P 5.776966 4.148857 4.182721 4.182344 3.712892 12 Cl 3.798378 7.079695 5.336015 5.340524 2.406542 13 Cl 5.967945 7.363694 6.460576 4.216358 2.401597 14 Cl 5.972346 7.365149 4.221094 6.458623 2.401546 15 Cl 7.363928 5.968951 6.462403 4.223317 4.650747 16 Cl 7.364717 5.967913 4.223719 6.462792 4.652815 17 Cl 7.078495 3.795587 5.346929 5.344355 6.020998 11 12 13 14 15 11 P 0.000000 12 Cl 6.020921 0.000000 13 Cl 4.653473 3.602630 0.000000 14 Cl 4.650736 3.602452 3.626069 0.000000 15 Cl 2.401559 6.931707 4.275524 5.601704 0.000000 16 Cl 2.401571 6.931853 5.609720 4.274710 3.625805 17 Cl 2.406560 8.203973 6.932744 6.931490 3.602787 16 17 16 Cl 0.000000 17 Cl 3.602686 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 -0.000348 1.065398 -0.000155 2 6 0 1.408676 2.568003 0.000175 3 6 0 -1.410415 2.567121 0.000030 4 6 0 0.002686 1.084042 2.107348 5 6 0 0.002889 1.084542 -2.107647 6 8 0 2.174448 3.484590 0.000391 7 8 0 -2.176677 3.483304 0.000139 8 8 0 0.004671 1.119603 -3.299701 9 8 0 0.004396 1.118837 3.299406 10 15 0 1.855973 -0.653819 -0.000157 11 15 0 -1.856919 -0.653213 -0.000192 12 17 0 4.101597 0.211402 -0.003730 13 17 0 2.138715 -2.200661 1.815057 14 17 0 2.135350 -2.206300 -1.811006 15 17 0 -2.136808 -2.203801 1.812217 16 17 0 -2.139358 -2.202204 -1.813586 17 17 0 -4.102375 0.212498 0.001661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2151392 0.1607891 0.1379704 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 965.9622909466 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= 679 LenP2D= 5055. 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) = -617.524712132 A.U. after 12 cycles Convg = 0.8139D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5055. 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 -0.000059552 -0.000001934 0.000385120 2 6 0.000473417 -0.000001210 0.000020770 3 6 0.000012078 -0.000002360 0.000510399 4 6 -0.000026816 0.000119843 -0.000349927 5 6 -0.000027864 -0.000123106 -0.000350476 6 8 -0.000469228 0.000000234 -0.000094431 7 8 -0.000101061 0.000000328 -0.000480303 8 8 0.000112622 0.000099316 0.000188941 9 8 0.000112647 -0.000096394 0.000189079 10 15 -0.000092409 0.000005120 -0.000771565 11 15 -0.000760095 0.000004064 -0.000083236 12 17 -0.000157015 0.000000992 0.000163210 13 17 0.000152131 -0.000404612 0.000267519 14 17 0.000159738 0.000402072 0.000268679 15 17 0.000266396 -0.000397121 0.000142736 16 17 0.000264593 0.000394527 0.000145677 17 17 0.000140418 0.000000240 -0.000152192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771565 RMS 0.000272814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001059479 RMS 0.000261787 Search for a local minimum. Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 9 10 Trust test= 1.42D+00 RLast= 2.26D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.03750 0.04335 0.05307 Eigenvalues --- 0.05308 0.07504 0.10415 0.12499 0.12548 Eigenvalues --- 0.13464 0.14158 0.14632 0.14665 0.15282 Eigenvalues --- 0.15469 0.15471 0.15476 0.15714 0.17358 Eigenvalues --- 0.18975 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.25075 0.25121 0.25601 Eigenvalues --- 0.25934 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.29068 0.80209 0.80209 0.80215 1.19598 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 RFO step: Lambda=-2.09575696D-05. Quartic linear search produced a step of 0.73637. Iteration 1 RMS(Cart)= 0.00733325 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89264 -0.00007 0.00137 -0.00050 0.00087 3.89351 R2 3.89277 -0.00009 0.00144 -0.00069 0.00075 3.89353 R3 3.98276 0.00002 -0.00044 0.00018 -0.00026 3.98250 R4 3.98275 0.00002 -0.00044 0.00018 -0.00026 3.98249 R5 4.78128 -0.00006 -0.00258 -0.00113 -0.00371 4.77757 R6 4.78085 -0.00006 -0.00293 -0.00080 -0.00374 4.77711 R7 2.25705 -0.00014 -0.00054 0.00018 -0.00036 2.25669 R8 2.25705 -0.00014 -0.00055 0.00018 -0.00038 2.25668 R9 2.25363 -0.00009 -0.00044 0.00028 -0.00016 2.25346 R10 2.25363 -0.00009 -0.00043 0.00027 -0.00017 2.25347 R11 4.54771 0.00021 -0.00094 0.00222 0.00127 4.54898 R12 4.53836 -0.00049 -0.00516 -0.00051 -0.00567 4.53269 R13 4.53826 -0.00049 -0.00520 -0.00050 -0.00571 4.53256 R14 4.53829 -0.00048 -0.00517 -0.00044 -0.00561 4.53268 R15 4.53831 -0.00048 -0.00518 -0.00042 -0.00560 4.53271 R16 4.54774 0.00019 -0.00103 0.00212 0.00109 4.54883 A1 1.50720 0.00071 -0.00101 0.00501 0.00400 1.51120 A2 1.56320 0.00004 -0.00037 0.00017 -0.00020 1.56300 A3 1.56328 0.00004 -0.00037 0.00016 -0.00021 1.56307 A4 1.56460 -0.00029 0.00014 -0.00065 -0.00051 1.56409 A5 1.56524 -0.00008 -0.00123 -0.00051 -0.00173 1.56351 A6 1.56532 -0.00008 -0.00123 -0.00052 -0.00175 1.56356 A7 1.56369 -0.00022 -0.00051 0.00023 -0.00029 1.56341 A8 1.57575 0.00009 0.00121 0.00058 0.00179 1.57754 A9 1.57788 -0.00005 0.00028 -0.00016 0.00013 1.57800 A10 1.57584 0.00009 0.00119 0.00054 0.00173 1.57757 A11 1.57808 -0.00005 0.00028 -0.00019 0.00009 1.57817 A12 1.64769 -0.00020 0.00138 -0.00458 -0.00320 1.64449 A13 2.02676 0.00006 0.00077 -0.00049 0.00028 2.02704 A14 2.12237 0.00026 0.00057 0.00122 0.00179 2.12416 A15 2.12305 0.00024 0.00053 0.00101 0.00154 2.12460 A16 1.69394 -0.00023 -0.00050 -0.00124 -0.00174 1.69220 A17 1.69385 -0.00022 -0.00050 -0.00120 -0.00170 1.69215 A18 1.71112 -0.00029 -0.00137 -0.00004 -0.00141 1.70970 A19 2.12248 0.00027 0.00053 0.00128 0.00180 2.12428 A20 2.12289 0.00025 0.00054 0.00113 0.00167 2.12455 A21 2.02679 0.00006 0.00089 -0.00055 0.00034 2.02713 A22 1.71095 -0.00030 -0.00162 0.00007 -0.00156 1.70940 A23 1.69405 -0.00024 -0.00040 -0.00138 -0.00177 1.69227 A24 1.69398 -0.00024 -0.00042 -0.00135 -0.00177 1.69221 A25 3.19887 -0.00104 -0.00702 -0.00392 -0.01094 3.18793 A26 3.19900 -0.00106 -0.00701 -0.00409 -0.01110 3.18790 A27 3.15532 0.00024 0.00035 0.00130 0.00165 3.15697 A28 3.15534 0.00024 0.00035 0.00130 0.00165 3.15699 A29 3.14173 0.00000 0.00000 -0.00002 -0.00002 3.14171 A30 3.14152 0.00000 0.00001 0.00003 0.00004 3.14155 A31 3.15169 0.00018 0.00240 0.00112 0.00352 3.15521 A32 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A34 3.12190 -0.00034 -0.00109 -0.00153 -0.00263 3.11928 A35 3.16124 0.00034 0.00109 0.00153 0.00262 3.16386 D1 -0.00181 0.00000 0.00062 0.00015 0.00077 -0.00104 D2 2.04966 -0.00006 0.00112 -0.00107 0.00006 2.04971 D3 -2.05375 0.00006 0.00015 0.00149 0.00164 -2.05211 D4 -1.56498 -0.00004 0.00100 -0.00001 0.00099 -1.56399 D5 0.48649 -0.00010 0.00150 -0.00123 0.00027 0.48676 D6 2.66627 0.00002 0.00053 0.00133 0.00186 2.66813 D7 1.56144 0.00004 0.00024 0.00031 0.00054 1.56198 D8 -2.67028 -0.00002 0.00074 -0.00091 -0.00017 -2.67045 D9 -0.49050 0.00010 -0.00023 0.00165 0.00142 -0.48909 D10 3.13992 0.00000 0.00061 0.00013 0.00075 3.14067 D11 -1.09179 -0.00006 0.00112 -0.00108 0.00003 -1.09175 D12 1.08799 0.00006 0.00015 0.00147 0.00162 1.08961 D13 -2.05253 0.00006 -0.00124 0.00149 0.00025 -2.05228 D14 2.05123 -0.00006 0.00019 -0.00145 -0.00126 2.04997 D15 -0.00078 0.00000 -0.00052 0.00007 -0.00045 -0.00122 D16 -0.48733 -0.00002 -0.00247 0.00099 -0.00148 -0.48882 D17 -2.66676 -0.00014 -0.00104 -0.00195 -0.00299 -2.66975 D18 1.56442 -0.00008 -0.00175 -0.00044 -0.00218 1.56223 D19 2.66540 0.00014 -0.00001 0.00201 0.00200 2.66740 D20 0.48597 0.00002 0.00143 -0.00093 0.00050 0.48647 D21 -1.56604 0.00008 0.00072 0.00059 0.00130 -1.56473 D22 1.08898 0.00006 -0.00123 0.00152 0.00029 1.08927 D23 -1.09045 -0.00006 0.00020 -0.00142 -0.00122 -1.09167 D24 3.14073 0.00000 -0.00051 0.00010 -0.00041 3.14032 Item Value Threshold Converged? Maximum Force 0.001059 0.002500 YES RMS Force 0.000262 0.001667 YES Maximum Displacement 0.036569 0.010000 NO RMS Displacement 0.007332 0.006667 NO Predicted change in Energy=-2.392589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.057932 -0.000229 0.057733 2 6 0 0.119993 -0.000259 2.117156 3 6 0 2.117403 -0.000310 0.118449 4 6 0 0.072902 2.107104 0.073759 5 6 0 0.072633 -2.107562 0.073550 6 8 0 0.211211 -0.000253 3.307854 7 8 0 3.308158 -0.000358 0.208858 8 8 0 0.100175 -3.299390 0.101860 9 8 0 0.100575 3.298925 0.102234 10 15 0 -2.468536 -0.000034 0.150830 11 15 0 0.151100 0.000104 -2.468489 12 17 0 -3.448809 -0.002241 2.349408 13 17 0 -3.762752 1.811127 -0.742455 14 17 0 -3.764040 -1.808174 -0.746517 15 17 0 -0.746654 1.808811 -3.763041 16 17 0 -0.742445 -1.810065 -3.763934 17 17 0 2.349552 0.002804 -3.448856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060357 0.000000 3 C 2.060365 2.825681 0.000000 4 C 2.107447 2.935756 2.936524 0.000000 5 C 2.107443 2.935863 2.936598 4.214666 0.000000 6 O 3.253733 1.194187 3.715625 3.862570 3.862729 7 O 3.253737 3.715643 1.194182 3.863486 3.863578 8 O 3.299727 3.866016 3.866965 5.406636 1.192483 9 O 3.299730 3.865864 3.866886 1.192482 5.406635 10 P 2.528183 3.250679 4.586053 3.302253 3.302299 11 P 2.527940 4.585751 3.249400 3.302816 3.303086 12 Cl 4.189154 3.576351 5.996657 4.693651 4.691743 13 Cl 4.303364 5.151136 6.212784 3.932690 5.543660 14 Cl 4.303830 5.153143 6.213526 5.542957 3.934743 15 Cl 4.303290 6.212933 5.151865 3.934678 5.543342 16 Cl 4.303632 6.213406 5.150422 5.544086 3.934354 17 Cl 4.188997 5.995951 3.574852 4.692550 4.695247 6 7 8 9 10 6 O 0.000000 7 O 4.381194 0.000000 8 O 4.601634 4.602849 0.000000 9 O 4.601393 4.602741 6.598315 0.000000 10 P 4.140995 5.776985 4.181677 4.181605 0.000000 11 P 5.776656 4.139469 4.182817 4.182510 3.704501 12 Cl 3.783434 7.087916 5.340220 5.342809 2.407215 13 Cl 5.956382 7.360995 6.461614 4.225203 2.398596 14 Cl 5.958953 7.361856 4.227957 6.460501 2.398527 15 Cl 7.361235 5.957397 6.461293 4.228308 4.642757 16 Cl 7.361730 5.955291 4.227584 6.462176 4.645534 17 Cl 7.087005 3.781243 5.345257 5.341587 6.014293 11 12 13 14 15 11 P 0.000000 12 Cl 6.014273 0.000000 13 Cl 4.645130 3.598122 0.000000 14 Cl 4.643638 3.597987 3.619303 0.000000 15 Cl 2.398593 6.924131 4.268582 5.593444 0.000000 16 Cl 2.398606 6.925719 5.600413 4.270228 3.618878 17 Cl 2.407139 8.200053 6.924948 6.925192 3.598176 16 17 16 Cl 0.000000 17 Cl 3.598084 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 0.000152 1.067019 0.000112 2 6 0 -1.412136 2.567191 -0.000183 3 6 0 1.413546 2.566160 0.000003 4 6 0 -0.000494 1.088575 -2.107225 5 6 0 -0.000737 1.088960 2.107441 6 8 0 -2.189548 3.473675 -0.000381 7 8 0 2.191645 3.472047 -0.000067 8 8 0 -0.001335 1.128657 3.299263 9 8 0 -0.001003 1.128073 -3.299053 10 15 0 -1.852230 -0.653559 0.000124 11 15 0 1.852270 -0.653486 0.000162 12 17 0 -4.099982 0.208005 0.002076 13 17 0 -2.135708 -2.200655 -1.810786 14 17 0 -2.133919 -2.203817 1.808516 15 17 0 2.132872 -2.204002 -1.808266 16 17 0 2.136308 -2.201037 1.810609 17 17 0 4.100070 0.207739 -0.002579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2154909 0.1609585 0.1381013 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 966.2318834634 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= 5054. 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 Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -617.524740537 A.U. after 20 cycles Convg = 0.6169D-09 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5054. 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 0.000515314 -0.000001847 0.000576713 2 6 -0.000082850 -0.000000775 -0.000259952 3 6 -0.000277669 -0.000001713 -0.000045504 4 6 -0.000137393 -0.000061260 -0.000197878 5 6 -0.000136532 0.000061372 -0.000197702 6 8 -0.000082837 -0.000000023 0.000185485 7 8 0.000195748 -0.000000047 -0.000087303 8 8 0.000113508 -0.000095425 0.000125686 9 8 0.000113692 0.000094456 0.000125694 10 15 0.000090745 0.000009220 -0.000246652 11 15 -0.000285442 0.000005943 0.000062582 12 17 -0.000105729 0.000000398 0.000207588 13 17 -0.000086282 0.000063905 0.000017191 14 17 -0.000082500 -0.000070177 0.000011203 15 17 0.000022128 0.000072047 -0.000085872 16 17 0.000016786 -0.000076397 -0.000082550 17 17 0.000209311 0.000000323 -0.000108728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576713 RMS 0.000162809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000557157 RMS 0.000125449 Search for a local minimum. Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 Trust test= 1.19D+00 RLast= 2.32D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.03487 0.04313 0.05298 Eigenvalues --- 0.05300 0.06640 0.10408 0.12091 0.12547 Eigenvalues --- 0.13505 0.14166 0.14620 0.15039 0.15243 Eigenvalues --- 0.15418 0.15471 0.15471 0.15719 0.16870 Eigenvalues --- 0.18355 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25015 0.25092 0.25304 0.25558 Eigenvalues --- 0.25918 0.26033 0.26033 0.26033 0.26033 Eigenvalues --- 0.28053 0.80209 0.80209 0.80248 1.22452 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 RFO step: Lambda=-6.17990271D-06. Quartic linear search produced a step of 0.21875. Iteration 1 RMS(Cart)= 0.00334046 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89351 -0.00008 0.00019 -0.00050 -0.00031 3.89321 R2 3.89353 -0.00009 0.00016 -0.00052 -0.00036 3.89317 R3 3.98250 0.00003 -0.00006 0.00023 0.00018 3.98267 R4 3.98249 0.00003 -0.00006 0.00024 0.00018 3.98267 R5 4.77757 0.00018 -0.00081 0.00174 0.00093 4.77851 R6 4.77711 0.00021 -0.00082 0.00197 0.00116 4.77827 R7 2.25669 0.00018 -0.00008 0.00013 0.00005 2.25674 R8 2.25668 0.00019 -0.00008 0.00014 0.00006 2.25674 R9 2.25346 0.00010 -0.00004 0.00001 -0.00002 2.25344 R10 2.25347 0.00010 -0.00004 0.00001 -0.00002 2.25344 R11 4.54898 0.00023 0.00028 0.00137 0.00165 4.55063 R12 4.53269 0.00009 -0.00124 0.00084 -0.00040 4.53229 R13 4.53256 0.00009 -0.00125 0.00086 -0.00039 4.53217 R14 4.53268 0.00009 -0.00123 0.00085 -0.00038 4.53230 R15 4.53271 0.00010 -0.00123 0.00086 -0.00036 4.53234 R16 4.54883 0.00024 0.00024 0.00139 0.00163 4.55046 A1 1.51120 0.00056 0.00087 0.00203 0.00290 1.51410 A2 1.56300 0.00000 -0.00004 0.00001 -0.00004 1.56296 A3 1.56307 0.00000 -0.00005 0.00000 -0.00005 1.56302 A4 1.56409 -0.00030 -0.00011 -0.00125 -0.00136 1.56273 A5 1.56351 -0.00002 -0.00038 -0.00011 -0.00049 1.56302 A6 1.56356 -0.00002 -0.00038 -0.00013 -0.00052 1.56305 A7 1.56341 -0.00018 -0.00006 -0.00081 -0.00088 1.56253 A8 1.57754 0.00002 0.00039 0.00014 0.00053 1.57807 A9 1.57800 0.00000 0.00003 0.00001 0.00004 1.57804 A10 1.57757 0.00002 0.00038 0.00012 0.00049 1.57806 A11 1.57817 0.00000 0.00002 -0.00001 0.00001 1.57818 A12 1.64449 -0.00008 -0.00070 0.00003 -0.00067 1.64383 A13 2.02704 -0.00003 0.00006 -0.00074 -0.00067 2.02637 A14 2.12416 0.00011 0.00039 0.00089 0.00128 2.12544 A15 2.12460 0.00008 0.00034 0.00076 0.00110 2.12569 A16 1.69220 -0.00007 -0.00038 -0.00084 -0.00122 1.69098 A17 1.69215 -0.00006 -0.00037 -0.00081 -0.00119 1.69096 A18 1.70970 -0.00009 -0.00031 0.00025 -0.00006 1.70964 A19 2.12428 0.00010 0.00039 0.00088 0.00128 2.12555 A20 2.12455 0.00008 0.00036 0.00078 0.00114 2.12570 A21 2.02713 -0.00003 0.00007 -0.00078 -0.00070 2.02642 A22 1.70940 -0.00008 -0.00034 0.00038 0.00004 1.70944 A23 1.69227 -0.00008 -0.00039 -0.00089 -0.00128 1.69099 A24 1.69221 -0.00006 -0.00039 -0.00087 -0.00126 1.69095 A25 3.18793 -0.00022 -0.00239 -0.00079 -0.00318 3.18475 A26 3.18790 -0.00023 -0.00243 -0.00082 -0.00325 3.18465 A27 3.15697 0.00024 0.00036 0.00098 0.00134 3.15830 A28 3.15699 0.00024 0.00036 0.00098 0.00134 3.15832 A29 3.14171 0.00000 0.00000 -0.00002 -0.00002 3.14169 A30 3.14155 0.00000 0.00001 0.00002 0.00003 3.14158 A31 3.15521 0.00005 0.00077 0.00028 0.00105 3.15626 A32 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 A34 3.11928 -0.00022 -0.00057 -0.00090 -0.00147 3.11781 A35 3.16386 0.00022 0.00057 0.00090 0.00147 3.16533 D1 -0.00104 0.00000 0.00017 -0.00019 -0.00002 -0.00107 D2 2.04971 -0.00004 0.00001 -0.00134 -0.00133 2.04838 D3 -2.05211 0.00004 0.00036 0.00104 0.00140 -2.05071 D4 -1.56399 0.00000 0.00022 -0.00019 0.00003 -1.56397 D5 0.48676 -0.00004 0.00006 -0.00134 -0.00128 0.48548 D6 2.66813 0.00004 0.00041 0.00104 0.00145 2.66957 D7 1.56198 0.00000 0.00012 -0.00020 -0.00008 1.56190 D8 -2.67045 -0.00004 -0.00004 -0.00135 -0.00139 -2.67184 D9 -0.48909 0.00004 0.00031 0.00103 0.00134 -0.48775 D10 3.14067 0.00000 0.00016 -0.00021 -0.00004 3.14063 D11 -1.09175 -0.00004 0.00001 -0.00136 -0.00135 -1.09311 D12 1.08961 0.00004 0.00035 0.00102 0.00138 1.09098 D13 -2.05228 0.00005 0.00005 0.00159 0.00164 -2.05063 D14 2.04997 -0.00005 -0.00027 -0.00102 -0.00130 2.04868 D15 -0.00122 0.00000 -0.00010 0.00031 0.00021 -0.00101 D16 -0.48882 0.00003 -0.00032 0.00147 0.00114 -0.48767 D17 -2.66975 -0.00007 -0.00065 -0.00114 -0.00180 -2.67155 D18 1.56223 -0.00002 -0.00048 0.00019 -0.00029 1.56194 D19 2.66740 0.00007 0.00044 0.00173 0.00217 2.66957 D20 0.48647 -0.00002 0.00011 -0.00088 -0.00078 0.48569 D21 -1.56473 0.00002 0.00029 0.00045 0.00073 -1.56400 D22 1.08927 0.00005 0.00006 0.00161 0.00167 1.09095 D23 -1.09167 -0.00004 -0.00027 -0.00100 -0.00127 -1.09293 D24 3.14032 0.00000 -0.00009 0.00033 0.00024 3.14056 Item Value Threshold Converged? Maximum Force 0.000557 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.016635 0.010000 NO RMS Displacement 0.003341 0.006667 YES Predicted change in Energy=-4.034211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.058258 -0.000166 0.058265 2 6 0 0.116932 -0.000234 2.117625 3 6 0 2.117615 -0.000265 0.116381 4 6 0 0.074304 2.107251 0.074404 5 6 0 0.074046 -2.107587 0.074135 6 8 0 0.202409 -0.000250 3.308777 7 8 0 3.308799 -0.000321 0.201420 8 8 0 0.103854 -3.299318 0.103714 9 8 0 0.104237 3.298974 0.104183 10 15 0 -2.468729 -0.000026 0.150666 11 15 0 0.150478 0.000165 -2.468604 12 17 0 -3.448495 -0.002347 2.350424 13 17 0 -3.765110 1.810781 -0.739623 14 17 0 -3.765949 -1.808109 -0.743759 15 17 0 -0.743872 1.808851 -3.765168 16 17 0 -0.740409 -1.809788 -3.765823 17 17 0 2.350033 0.002389 -3.448618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060196 0.000000 3 C 2.060177 2.829790 0.000000 4 C 2.107540 2.935654 2.935729 0.000000 5 C 2.107540 2.935749 2.935774 4.214838 0.000000 6 O 3.253706 1.194214 3.722822 3.862530 3.862674 7 O 3.253691 3.722883 1.194216 3.862636 3.862693 8 O 3.299780 3.865225 3.865119 5.406730 1.192471 9 O 3.299780 3.865086 3.865076 1.192470 5.406728 10 P 2.528676 3.248780 4.586472 3.303551 3.303540 11 P 2.528552 4.586352 3.248350 3.303408 3.303632 12 Cl 4.189429 3.573020 5.997711 4.694762 4.692741 13 Cl 4.305148 5.149165 6.214425 3.935941 5.545712 14 Cl 4.305399 5.150990 6.214859 5.544996 3.937537 15 Cl 4.305182 6.214582 5.150479 3.937101 5.545063 16 Cl 4.305375 6.214859 5.149193 5.545655 3.936660 17 Cl 4.189328 5.997484 3.572568 4.692662 4.694881 6 7 8 9 10 6 O 0.000000 7 O 4.393783 0.000000 8 O 4.600652 4.600500 0.000000 9 O 4.600428 4.600437 6.598292 0.000000 10 P 4.136259 5.777751 4.183984 4.183983 0.000000 11 P 5.777614 4.135700 4.183967 4.183720 3.704163 12 Cl 3.774592 7.090786 5.341995 5.344738 2.408087 13 Cl 5.950679 7.362462 6.464767 4.230671 2.398383 14 Cl 5.953089 7.362983 4.232882 6.463717 2.398320 15 Cl 7.362675 5.952400 6.463767 4.232213 4.645527 16 Cl 7.362967 5.950569 4.231406 6.464504 4.647710 17 Cl 7.090464 3.773859 5.344685 5.341673 6.014592 11 12 13 14 15 11 P 0.000000 12 Cl 6.014620 0.000000 13 Cl 4.647530 3.596675 0.000000 14 Cl 4.645789 3.596599 3.618892 0.000000 15 Cl 2.398392 6.927907 4.275722 5.598595 0.000000 16 Cl 2.398413 6.928856 5.604928 4.276302 3.618641 17 Cl 2.408002 8.200722 6.928486 6.928161 3.596632 16 17 16 Cl 0.000000 17 Cl 3.596587 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 0.000011 1.067442 0.000073 2 6 0 -1.414728 2.565080 -0.000156 3 6 0 1.415062 2.564758 0.000051 4 6 0 0.000076 1.089904 -2.107347 5 6 0 -0.000180 1.090121 2.107491 6 8 0 -2.196582 3.467772 -0.000316 7 8 0 2.197201 3.467204 0.000030 8 8 0 -0.000093 1.132281 3.299216 9 8 0 0.000258 1.131960 -3.299076 10 15 0 -1.852131 -0.654120 0.000058 11 15 0 1.852032 -0.654066 0.000099 12 17 0 -4.100417 0.208485 0.002118 13 17 0 -2.139127 -2.200591 -1.810550 14 17 0 -2.137022 -2.203602 1.808340 15 17 0 2.136594 -2.203522 -1.808353 16 17 0 2.139279 -2.201030 1.810286 17 17 0 4.100304 0.208339 -0.002105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2155935 0.1608010 0.1380217 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 966.1310635467 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= 5053. 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) = -617.524745763 A.U. after 11 cycles Convg = 0.5205D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5053. 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 0.000236840 0.000001038 0.000257499 2 6 -0.000059286 -0.000000896 -0.000148674 3 6 -0.000147707 -0.000001426 -0.000052483 4 6 -0.000090241 -0.000132645 -0.000109317 5 6 -0.000089860 0.000131649 -0.000109751 6 8 -0.000008428 0.000000041 0.000115745 7 8 0.000114909 -0.000000083 -0.000006861 8 8 0.000079093 -0.000124300 0.000087837 9 8 0.000079160 0.000125130 0.000087659 10 15 0.000040607 0.000005572 -0.000021683 11 15 -0.000048789 0.000002142 0.000018013 12 17 -0.000037645 0.000000282 0.000119183 13 17 -0.000054566 0.000091860 -0.000047657 14 17 -0.000053889 -0.000096413 -0.000051042 15 17 -0.000044003 0.000093470 -0.000048961 16 17 -0.000046414 -0.000095618 -0.000047619 17 17 0.000130218 0.000000197 -0.000041888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257499 RMS 0.000091587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219082 RMS 0.000069202 Search for a local minimum. Step number 12 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 12 Trust test= 1.30D+00 RLast= 9.89D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.03575 0.04294 0.05293 Eigenvalues --- 0.05304 0.05497 0.10703 0.11446 0.12547 Eigenvalues --- 0.13516 0.13975 0.14168 0.14617 0.15232 Eigenvalues --- 0.15363 0.15471 0.15471 0.15654 0.16213 Eigenvalues --- 0.18589 0.24858 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.25107 0.25165 0.25871 Eigenvalues --- 0.26029 0.26033 0.26033 0.26033 0.26125 Eigenvalues --- 0.26681 0.80209 0.80209 0.80311 1.24612 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 RFO step: Lambda=-1.40444742D-06. Quartic linear search produced a step of 0.42116. Iteration 1 RMS(Cart)= 0.00212757 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89321 -0.00003 -0.00013 -0.00010 -0.00023 3.89298 R2 3.89317 -0.00003 -0.00015 -0.00008 -0.00023 3.89294 R3 3.98267 -0.00001 0.00007 -0.00010 -0.00002 3.98265 R4 3.98267 -0.00001 0.00008 -0.00010 -0.00002 3.98265 R5 4.77851 0.00011 0.00039 0.00047 0.00086 4.77937 R6 4.77827 0.00012 0.00049 0.00053 0.00102 4.77929 R7 2.25674 0.00011 0.00002 0.00005 0.00007 2.25681 R8 2.25674 0.00011 0.00003 0.00004 0.00007 2.25681 R9 2.25344 0.00013 -0.00001 0.00010 0.00009 2.25353 R10 2.25344 0.00013 -0.00001 0.00010 0.00009 2.25353 R11 4.55063 0.00012 0.00069 0.00072 0.00141 4.55204 R12 4.53229 0.00012 -0.00017 0.00065 0.00048 4.53277 R13 4.53217 0.00012 -0.00016 0.00067 0.00050 4.53267 R14 4.53230 0.00011 -0.00016 0.00063 0.00047 4.53277 R15 4.53234 0.00012 -0.00015 0.00063 0.00048 4.53283 R16 4.55046 0.00014 0.00069 0.00077 0.00146 4.55192 A1 1.51410 0.00022 0.00122 0.00062 0.00184 1.51594 A2 1.56296 -0.00002 -0.00002 -0.00031 -0.00032 1.56263 A3 1.56302 -0.00002 -0.00002 -0.00031 -0.00033 1.56269 A4 1.56273 -0.00008 -0.00057 0.00011 -0.00047 1.56226 A5 1.56302 -0.00002 -0.00021 -0.00018 -0.00039 1.56263 A6 1.56305 -0.00002 -0.00022 -0.00019 -0.00041 1.56264 A7 1.56253 -0.00004 -0.00037 0.00012 -0.00025 1.56228 A8 1.57807 0.00002 0.00022 0.00018 0.00040 1.57847 A9 1.57804 0.00002 0.00002 0.00031 0.00033 1.57837 A10 1.57806 0.00002 0.00021 0.00016 0.00037 1.57844 A11 1.57818 0.00002 0.00000 0.00030 0.00030 1.57848 A12 1.64383 -0.00010 -0.00028 -0.00084 -0.00112 1.64270 A13 2.02637 -0.00003 -0.00028 0.00013 -0.00015 2.02621 A14 2.12544 -0.00001 0.00054 -0.00025 0.00029 2.12573 A15 2.12569 -0.00003 0.00046 -0.00029 0.00017 2.12586 A16 1.69098 0.00003 -0.00051 0.00033 -0.00018 1.69080 A17 1.69096 0.00003 -0.00050 0.00034 -0.00016 1.69080 A18 1.70964 0.00003 -0.00003 -0.00007 -0.00009 1.70955 A19 2.12555 -0.00002 0.00054 -0.00028 0.00025 2.12580 A20 2.12570 -0.00003 0.00048 -0.00031 0.00017 2.12587 A21 2.02642 -0.00003 -0.00030 0.00012 -0.00018 2.02625 A22 1.70944 0.00004 0.00002 0.00000 0.00001 1.70945 A23 1.69099 0.00003 -0.00054 0.00034 -0.00020 1.69079 A24 1.69095 0.00003 -0.00053 0.00035 -0.00018 1.69077 A25 3.18475 -0.00004 -0.00134 -0.00019 -0.00153 3.18321 A26 3.18465 -0.00003 -0.00137 -0.00016 -0.00152 3.18312 A27 3.15830 0.00016 0.00056 0.00058 0.00115 3.15945 A28 3.15832 0.00016 0.00056 0.00058 0.00115 3.15947 A29 3.14169 0.00000 -0.00001 -0.00001 -0.00002 3.14168 A30 3.14158 0.00000 0.00001 0.00001 0.00003 3.14161 A31 3.15626 0.00004 0.00044 0.00035 0.00079 3.15705 A32 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A33 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 A34 3.11781 -0.00015 -0.00062 -0.00060 -0.00122 3.11659 A35 3.16533 0.00015 0.00062 0.00060 0.00122 3.16654 D1 -0.00107 0.00000 -0.00001 0.00003 0.00002 -0.00105 D2 2.04838 0.00000 -0.00056 0.00042 -0.00014 2.04824 D3 -2.05071 0.00000 0.00059 -0.00034 0.00025 -2.05046 D4 -1.56397 0.00002 0.00001 0.00033 0.00035 -1.56362 D5 0.48548 0.00002 -0.00054 0.00073 0.00019 0.48567 D6 2.66957 0.00002 0.00061 -0.00003 0.00058 2.67016 D7 1.56190 -0.00002 -0.00004 -0.00029 -0.00032 1.56157 D8 -2.67184 -0.00002 -0.00059 0.00010 -0.00048 -2.67232 D9 -0.48775 -0.00002 0.00056 -0.00065 -0.00009 -0.48784 D10 3.14063 0.00000 -0.00002 0.00002 0.00000 3.14062 D11 -1.09311 0.00000 -0.00057 0.00041 -0.00016 -1.09327 D12 1.09098 0.00000 0.00058 -0.00035 0.00023 1.09121 D13 -2.05063 0.00000 0.00069 -0.00027 0.00043 -2.05020 D14 2.04868 0.00000 -0.00055 0.00044 -0.00010 2.04857 D15 -0.00101 0.00000 0.00009 0.00009 0.00018 -0.00083 D16 -0.48767 -0.00002 0.00048 -0.00045 0.00003 -0.48764 D17 -2.67155 -0.00002 -0.00076 0.00026 -0.00050 -2.67205 D18 1.56194 -0.00002 -0.00012 -0.00009 -0.00021 1.56173 D19 2.66957 0.00002 0.00091 -0.00007 0.00084 2.67041 D20 0.48569 0.00002 -0.00033 0.00064 0.00031 0.48600 D21 -1.56400 0.00002 0.00031 0.00029 0.00060 -1.56340 D22 1.09095 0.00000 0.00071 -0.00025 0.00045 1.09140 D23 -1.09293 0.00000 -0.00053 0.00046 -0.00008 -1.09301 D24 3.14056 0.00000 0.00010 0.00011 0.00021 3.14077 Item Value Threshold Converged? Maximum Force 0.000219 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.008544 0.010000 YES RMS Displacement 0.002128 0.006667 YES Predicted change in Energy=-1.203087D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0602 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0602 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1075 -DE/DX = 0.0 ! ! R4 R(1,5) 2.1075 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5287 -DE/DX = 0.0001 ! ! R6 R(1,11) 2.5286 -DE/DX = 0.0001 ! ! R7 R(2,6) 1.1942 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.1942 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.1925 -DE/DX = 0.0001 ! ! R10 R(5,8) 1.1925 -DE/DX = 0.0001 ! ! R11 R(10,12) 2.4081 -DE/DX = 0.0001 ! ! R12 R(10,13) 2.3984 -DE/DX = 0.0001 ! ! R13 R(10,14) 2.3983 -DE/DX = 0.0001 ! ! R14 R(11,15) 2.3984 -DE/DX = 0.0001 ! ! R15 R(11,16) 2.3984 -DE/DX = 0.0001 ! ! R16 R(11,17) 2.408 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 86.7515 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 89.5509 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.5546 -DE/DX = 0.0 ! ! A4 A(2,1,10) 89.5379 -DE/DX = -0.0001 ! ! A5 A(3,1,4) 89.5543 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.5561 -DE/DX = 0.0 ! ! A7 A(3,1,11) 89.5264 -DE/DX = 0.0 ! ! A8 A(4,1,10) 90.4167 -DE/DX = 0.0 ! ! A9 A(4,1,11) 90.4151 -DE/DX = 0.0 ! ! A10 A(5,1,10) 90.4163 -DE/DX = 0.0 ! ! A11 A(5,1,11) 90.423 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.1842 -DE/DX = -0.0001 ! ! A13 A(1,10,12) 116.1022 -DE/DX = 0.0 ! ! A14 A(1,10,13) 121.7787 -DE/DX = 0.0 ! ! A15 A(1,10,14) 121.7933 -DE/DX = 0.0 ! ! A16 A(12,10,13) 96.8862 -DE/DX = 0.0 ! ! A17 A(12,10,14) 96.8852 -DE/DX = 0.0 ! ! A18 A(13,10,14) 97.9554 -DE/DX = 0.0 ! ! A19 A(1,11,15) 121.7852 -DE/DX = 0.0 ! ! A20 A(1,11,16) 121.7935 -DE/DX = 0.0 ! ! A21 A(1,11,17) 116.1055 -DE/DX = 0.0 ! ! A22 A(15,11,16) 97.9434 -DE/DX = 0.0 ! ! A23 A(15,11,17) 96.8867 -DE/DX = 0.0 ! ! A24 A(16,11,17) 96.8845 -DE/DX = 0.0 ! ! A25 L(1,2,6,10,-1) 182.4725 -DE/DX = 0.0 ! ! A26 L(1,3,7,11,-1) 182.4669 -DE/DX = 0.0 ! ! A27 L(1,4,9,10,-1) 180.9574 -DE/DX = 0.0002 ! ! A28 L(1,5,8,10,-1) 180.9586 -DE/DX = 0.0002 ! ! A29 L(2,1,11,3,-2) 180.0058 -DE/DX = 0.0 ! ! A30 L(3,1,10,2,-2) 179.9994 -DE/DX = 0.0 ! ! A31 L(4,1,5,2,-2) 180.8403 -DE/DX = 0.0 ! ! A32 L(1,2,6,10,-2) 180.0017 -DE/DX = 0.0 ! ! A33 L(1,3,7,11,-2) 179.9996 -DE/DX = 0.0 ! ! A34 L(1,4,9,10,-2) 178.6372 -DE/DX = -0.0002 ! ! A35 L(1,5,8,10,-2) 181.3598 -DE/DX = 0.0002 ! ! D1 D(2,1,10,12) -0.0611 -DE/DX = 0.0 ! ! D2 D(2,1,10,13) 117.3637 -DE/DX = 0.0 ! ! D3 D(2,1,10,14) -117.4972 -DE/DX = 0.0 ! ! D4 D(4,1,10,12) -89.6087 -DE/DX = 0.0 ! ! D5 D(4,1,10,13) 27.8162 -DE/DX = 0.0 ! ! D6 D(4,1,10,14) 152.9553 -DE/DX = 0.0 ! ! D7 D(5,1,10,12) 89.4901 -DE/DX = 0.0 ! ! D8 D(5,1,10,13) -153.085 -DE/DX = 0.0 ! ! D9 D(5,1,10,14) -27.946 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) 179.9447 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) -62.6304 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) 62.5086 -DE/DX = 0.0 ! ! D13 D(3,1,11,15) -117.4925 -DE/DX = 0.0 ! ! D14 D(3,1,11,16) 117.3805 -DE/DX = 0.0 ! ! D15 D(3,1,11,17) -0.0581 -DE/DX = 0.0 ! ! D16 D(4,1,11,15) -27.9416 -DE/DX = 0.0 ! ! D17 D(4,1,11,16) -153.0686 -DE/DX = 0.0 ! ! D18 D(4,1,11,17) 89.4928 -DE/DX = 0.0 ! ! D19 D(5,1,11,15) 152.955 -DE/DX = 0.0 ! ! D20 D(5,1,11,16) 27.828 -DE/DX = 0.0 ! ! D21 D(5,1,11,17) -89.6106 -DE/DX = 0.0 ! ! D22 D(10,1,11,15) 62.5066 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) -62.6204 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) 179.941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.058258 -0.000166 0.058265 2 6 0 0.116932 -0.000234 2.117625 3 6 0 2.117615 -0.000265 0.116381 4 6 0 0.074304 2.107251 0.074404 5 6 0 0.074046 -2.107587 0.074135 6 8 0 0.202409 -0.000250 3.308777 7 8 0 3.308799 -0.000321 0.201420 8 8 0 0.103854 -3.299318 0.103714 9 8 0 0.104237 3.298974 0.104183 10 15 0 -2.468729 -0.000026 0.150666 11 15 0 0.150478 0.000165 -2.468604 12 17 0 -3.448495 -0.002347 2.350424 13 17 0 -3.765110 1.810781 -0.739623 14 17 0 -3.765949 -1.808109 -0.743759 15 17 0 -0.743872 1.808851 -3.765168 16 17 0 -0.740409 -1.809788 -3.765823 17 17 0 2.350033 0.002389 -3.448618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060196 0.000000 3 C 2.060177 2.829790 0.000000 4 C 2.107540 2.935654 2.935729 0.000000 5 C 2.107540 2.935749 2.935774 4.214838 0.000000 6 O 3.253706 1.194214 3.722822 3.862530 3.862674 7 O 3.253691 3.722883 1.194216 3.862636 3.862693 8 O 3.299780 3.865225 3.865119 5.406730 1.192471 9 O 3.299780 3.865086 3.865076 1.192470 5.406728 10 P 2.528676 3.248780 4.586472 3.303551 3.303540 11 P 2.528552 4.586352 3.248350 3.303408 3.303632 12 Cl 4.189429 3.573020 5.997711 4.694762 4.692741 13 Cl 4.305148 5.149165 6.214425 3.935941 5.545712 14 Cl 4.305399 5.150990 6.214859 5.544996 3.937537 15 Cl 4.305182 6.214582 5.150479 3.937101 5.545063 16 Cl 4.305375 6.214859 5.149193 5.545655 3.936660 17 Cl 4.189328 5.997484 3.572568 4.692662 4.694881 6 7 8 9 10 6 O 0.000000 7 O 4.393783 0.000000 8 O 4.600652 4.600500 0.000000 9 O 4.600428 4.600437 6.598292 0.000000 10 P 4.136259 5.777751 4.183984 4.183983 0.000000 11 P 5.777614 4.135700 4.183967 4.183720 3.704163 12 Cl 3.774592 7.090786 5.341995 5.344738 2.408087 13 Cl 5.950679 7.362462 6.464767 4.230671 2.398383 14 Cl 5.953089 7.362983 4.232882 6.463717 2.398320 15 Cl 7.362675 5.952400 6.463767 4.232213 4.645527 16 Cl 7.362967 5.950569 4.231406 6.464504 4.647710 17 Cl 7.090464 3.773859 5.344685 5.341673 6.014592 11 12 13 14 15 11 P 0.000000 12 Cl 6.014620 0.000000 13 Cl 4.647530 3.596675 0.000000 14 Cl 4.645789 3.596599 3.618892 0.000000 15 Cl 2.398392 6.927907 4.275722 5.598595 0.000000 16 Cl 2.398413 6.928856 5.604928 4.276302 3.618641 17 Cl 2.408002 8.200722 6.928486 6.928161 3.596632 16 17 16 Cl 0.000000 17 Cl 3.596587 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 0.000011 1.067442 0.000073 2 6 0 -1.414728 2.565080 -0.000156 3 6 0 1.415062 2.564758 0.000051 4 6 0 0.000076 1.089904 -2.107347 5 6 0 -0.000180 1.090121 2.107491 6 8 0 -2.196582 3.467772 -0.000316 7 8 0 2.197201 3.467204 0.000030 8 8 0 -0.000093 1.132281 3.299216 9 8 0 0.000258 1.131960 -3.299076 10 15 0 -1.852131 -0.654120 0.000058 11 15 0 1.852032 -0.654066 0.000099 12 17 0 -4.100417 0.208485 0.002118 13 17 0 -2.139127 -2.200591 -1.810550 14 17 0 -2.137022 -2.203602 1.808340 15 17 0 2.136594 -2.203522 -1.808353 16 17 0 2.139279 -2.201030 1.810286 17 17 0 4.100304 0.208339 -0.002105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2155935 0.1608010 0.1380217 ********************************************************************** 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 -- -19.15448 -19.15447 -19.14924 -19.14921 -10.20188 Alpha occ. eigenvalues -- -10.20155 -10.19117 -10.19111 -2.49122 -1.52347 Alpha occ. eigenvalues -- -1.52296 -1.51609 -1.17184 -1.17156 -1.16613 Alpha occ. eigenvalues -- -1.16603 -0.83702 -0.83561 -0.80050 -0.80043 Alpha occ. eigenvalues -- -0.80010 -0.79954 -0.66177 -0.65328 -0.59362 Alpha occ. eigenvalues -- -0.57788 -0.57761 -0.56449 -0.47720 -0.47317 Alpha occ. eigenvalues -- -0.47014 -0.46892 -0.46412 -0.45769 -0.45361 Alpha occ. eigenvalues -- -0.45182 -0.45136 -0.44994 -0.44789 -0.42243 Alpha occ. eigenvalues -- -0.42138 -0.41287 -0.41210 -0.39943 -0.39874 Alpha occ. eigenvalues -- -0.39827 -0.33623 -0.33406 -0.33293 -0.33240 Alpha occ. eigenvalues -- -0.32521 -0.32249 -0.32154 -0.32114 -0.31785 Alpha occ. eigenvalues -- -0.31709 -0.31664 -0.31425 -0.26571 -0.26108 Alpha occ. eigenvalues -- -0.25932 Alpha virt. eigenvalues -- -0.16184 -0.16138 -0.13280 -0.13207 -0.12400 Alpha virt. eigenvalues -- -0.12350 -0.04721 -0.04621 -0.03429 -0.02528 Alpha virt. eigenvalues -- -0.02113 -0.00701 0.01543 0.01947 0.03856 Alpha virt. eigenvalues -- 0.05240 0.11470 0.16509 0.21688 0.33597 Alpha virt. eigenvalues -- 0.52068 0.53031 0.54896 0.56635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.034175 0.282081 0.282090 0.265700 0.265706 -0.011305 2 C 0.282081 4.963937 -0.000166 -0.000509 -0.000509 0.515006 3 C 0.282090 -0.000166 4.963942 -0.000509 -0.000509 -0.000150 4 C 0.265700 -0.000509 -0.000509 4.980166 -0.000454 -0.000086 5 C 0.265706 -0.000509 -0.000509 -0.000454 4.980159 -0.000086 6 O -0.011305 0.515006 -0.000150 -0.000086 -0.000086 7.529689 7 O -0.011305 -0.000150 0.515006 -0.000086 -0.000086 0.000000 8 O -0.010739 -0.000080 -0.000080 0.000000 0.516201 0.000000 9 O -0.010738 -0.000080 -0.000080 0.516203 0.000000 0.000000 10 P 0.086713 0.001293 -0.001592 0.001139 0.001139 -0.000680 11 P 0.086726 -0.001592 0.001293 0.001142 0.001140 0.000005 12 Cl -0.017544 -0.002017 0.000001 -0.000036 -0.000036 -0.000038 13 Cl -0.015333 0.000007 0.000000 -0.000829 0.000006 0.000000 14 Cl -0.015327 0.000007 0.000000 0.000006 -0.000825 0.000000 15 Cl -0.015331 0.000000 0.000007 -0.000827 0.000006 0.000000 16 Cl -0.015329 0.000000 0.000007 0.000006 -0.000828 0.000000 17 Cl -0.017548 0.000001 -0.002019 -0.000036 -0.000036 0.000000 7 8 9 10 11 12 1 Mo -0.011305 -0.010739 -0.010738 0.086713 0.086726 -0.017544 2 C -0.000150 -0.000080 -0.000080 0.001293 -0.001592 -0.002017 3 C 0.515006 -0.000080 -0.000080 -0.001592 0.001293 0.000001 4 C -0.000086 0.000000 0.516203 0.001139 0.001142 -0.000036 5 C -0.000086 0.516201 0.000000 0.001139 0.001140 -0.000036 6 O 0.000000 0.000000 0.000000 -0.000680 0.000005 -0.000038 7 O 7.529692 0.000000 0.000000 0.000005 -0.000681 0.000000 8 O 0.000000 7.526611 0.000000 -0.000587 -0.000587 0.000000 9 O 0.000000 0.000000 7.526604 -0.000587 -0.000588 0.000000 10 P 0.000005 -0.000587 -0.000587 4.181438 0.003285 0.151984 11 P -0.000681 -0.000587 -0.000588 0.003285 4.181473 0.000056 12 Cl 0.000000 0.000000 0.000000 0.151984 0.000056 7.118459 13 Cl 0.000000 0.000000 0.000040 0.154705 -0.000889 -0.015969 14 Cl 0.000000 0.000040 0.000000 0.154722 -0.000894 -0.015972 15 Cl 0.000000 0.000000 0.000040 -0.000895 0.154711 0.000000 16 Cl 0.000000 0.000040 0.000000 -0.000889 0.154696 0.000000 17 Cl -0.000039 0.000000 0.000000 0.000056 0.151997 0.000000 13 14 15 16 17 1 Mo -0.015333 -0.015327 -0.015331 -0.015329 -0.017548 2 C 0.000007 0.000007 0.000000 0.000000 0.000001 3 C 0.000000 0.000000 0.000007 0.000007 -0.002019 4 C -0.000829 0.000006 -0.000827 0.000006 -0.000036 5 C 0.000006 -0.000825 0.000006 -0.000828 -0.000036 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 -0.000039 8 O 0.000000 0.000040 0.000000 0.000040 0.000000 9 O 0.000040 0.000000 0.000040 0.000000 0.000000 10 P 0.154705 0.154722 -0.000895 -0.000889 0.000056 11 P -0.000889 -0.000894 0.154711 0.154696 0.151997 12 Cl -0.015969 -0.015972 0.000000 0.000000 0.000000 13 Cl 7.087547 -0.015638 -0.000100 0.000011 0.000000 14 Cl -0.015638 7.087475 0.000011 -0.000100 0.000000 15 Cl -0.000100 0.000011 7.087543 -0.015647 -0.015971 16 Cl 0.000011 -0.000100 -0.015647 7.087583 -0.015973 17 Cl 0.000000 0.000000 -0.015971 -0.015973 7.118451 Mulliken atomic charges: 1 1 Mo -0.162689 2 C 0.242769 3 C 0.242757 4 C 0.239009 5 C 0.239010 6 O -0.032356 7 O -0.032357 8 O -0.030819 9 O -0.030815 10 P 0.268750 11 P 0.268708 12 Cl -0.218889 13 Cl -0.193559 14 Cl -0.193506 15 Cl -0.193549 16 Cl -0.193579 17 Cl -0.218885 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.162689 2 C 0.242769 3 C 0.242757 4 C 0.239009 5 C 0.239010 6 O -0.032356 7 O -0.032357 8 O -0.030819 9 O -0.030815 10 P 0.268750 11 P 0.268708 12 Cl -0.218889 13 Cl -0.193559 14 Cl -0.193506 15 Cl -0.193549 16 Cl -0.193579 17 Cl -0.218885 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4953.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 8.8081 Z= 0.0004 Tot= 8.8081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.9559 YY= -161.1247 ZZ= -161.3228 XY= 0.0029 XZ= 0.0004 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4881 YY= 9.3431 ZZ= 9.1450 XY= 0.0029 XZ= 0.0004 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0092 YYY= 97.5467 ZZZ= 0.0011 XYY= -0.0056 XXY= 43.8855 XXZ= -0.0001 XZZ= -0.0026 YZZ= 36.4617 YYZ= 0.0001 XYZ= 0.0126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5296.6723 YYYY= -3002.9257 ZZZZ= -2004.8136 XXXY= 0.0128 XXXZ= 0.0564 YYYX= 0.0147 YYYZ= 0.0013 ZZZX= -0.0242 ZZZY= 0.0011 XXYY= -1365.3552 XXZZ= -1177.7788 YYZZ= -829.2107 XXYZ= 0.0024 YYXZ= -0.0035 ZZXY= 0.0045 N-N= 9.661310635467D+02 E-N=-3.317661228290D+03 KE= 4.993847353753D+02 Final structure in terms of initial Z-matrix: Mo C,1,B1 C,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,2,B4,1,A3,4,D2,0 O,1,B5,4,A4,2,D3,0 O,1,B6,4,A5,2,D4,0 O,5,B7,2,A6,1,D5,0 O,2,B8,1,A7,4,D6,0 P,1,B9,4,A8,2,D7,0 P,1,B10,4,A9,2,D8,0 Cl,10,B11,1,A10,4,D9,0 Cl,10,B12,1,A11,4,D10,0 Cl,10,B13,1,A12,4,D11,0 Cl,11,B14,1,A13,4,D12,0 Cl,11,B15,1,A14,4,D13,0 Cl,11,B16,1,A15,4,D14,0 Variables: B1=2.0601956 B2=2.06017653 B3=2.10754015 B4=2.93574942 B5=3.25370616 B6=3.25369135 B7=1.19247126 B8=3.86508555 B9=2.52867614 B10=2.5285516 B11=2.40808717 B12=2.39838261 B13=2.39832049 B14=2.39839222 B15=2.39841348 B16=2.40800214 A1=86.75153092 A2=89.55090746 A3=45.87860774 A4=89.54382596 A5=89.54764313 A6=134.40679535 A7=58.61128587 A8=90.41671428 A9=90.41505087 A10=116.10216313 A11=121.77868921 A12=121.7932897 A13=121.78518202 A14=121.79349702 A15=116.1055367 D1=-89.57908626 D2=-179.15969168 D3=-0.90724608 D4=-85.84962379 D5=178.63556733 D6=-0.35187099 D7=89.5345763 D8=-176.27792961 D9=-89.60865108 D10=27.81622274 D11=152.95530564 D12=-27.94164105 D13=-153.06864608 D14=89.49281507 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2MB|C4Cl6Mo1O4P2|PCUSER|03-Feb-2011|0||# opt=loose b3lyp/lanl2mb geom=connectivity||Title Card Required||0,1|Mo ,0.0582582687,-0.000165901,0.0582653151|C,0.1169320218,-0.0002344128,2 .1176252404|C,2.1176149307,-0.0002645424,0.1163812167|C,0.0743035622,2 .1072513747,0.0744040114|C,0.074045749,-2.107586614,0.0741350595|O,0.2 024087203,-0.0002495898,3.308776728|O,3.3087988723,-0.0003213985,0.201 4196773|O,0.10385411,-3.299318233,0.1037138987|O,0.1042369767,3.298973 8188,0.104182866|P,-2.4687290871,-0.0000257883,0.1506659741|P,0.150478 4295,0.0001650928,-2.4686040003|Cl,-3.4484954357,-0.0023472205,2.35042 42155|Cl,-3.7651100857,1.8107807312,-0.7396234255|Cl,-3.7659490544,-1. 8081092757,-0.7437587651|Cl,-0.7438721449,1.8088510627,-3.7651676705|C l,-0.7404094181,-1.8097879676,-3.7658225578|Cl,2.350033364,0.002388859 7,-3.4486180043||Version=IA32W-G03RevE.01|State=1-A|HF=-617.5247458|RM SD=5.205e-009|RMSF=9.159e-005|Thermal=0.|Dipole=2.4502899,-0.0006397,2 .4504633|PG=C01 [X(C4Cl6Mo1O4P2)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 1 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 03 15:39:32 2011.