Entering Link 1 = C:\G03W\l1.exe PID= 2640. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Mar-2011 ****************************************** %chk=OmofolarinDuduyemiMOcis.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 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=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=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=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=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; ---------------- Cis optimisation ---------------- 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 1 B4 2 A3 3 D2 0 O 4 B5 1 A4 2 D3 0 O 3 B6 1 A5 2 D4 0 O 2 B7 1 A6 3 D5 0 O 5 B8 1 A7 2 D6 0 P 1 B9 2 A8 8 D7 0 P 1 B10 2 A9 8 D8 0 Cl 11 B11 1 A10 2 D9 0 Cl 11 B12 1 A11 2 D10 0 Cl 11 B13 1 A12 2 D11 0 Cl 10 B14 1 A13 2 D12 0 Cl 10 B15 1 A14 2 D13 0 Cl 10 B16 1 A15 2 D14 0 Variables: B1 2.06002 B2 2.06024 B3 2.10828 B4 2.10828 B5 1.19256 B6 1.19462 B7 1.19443 B8 1.19256 B9 2.52716 B10 2.52689 B11 2.39968 B12 2.40584 B13 2.39968 B14 2.41014 B15 2.38821 B16 2.41014 A1 87.2526 A2 89.4395 A3 89.43967 A4 178.41503 A5 177.96439 A6 177.7438 A7 178.41512 A8 174.82681 A9 89.63991 A10 121.34921 A11 116.65648 A12 121.34841 A13 115.89989 A14 127.42384 A15 115.8986 D1 -89.45156 D2 89.45139 D3 36.27817 D4 0.01114 D5 0.01785 D6 -36.28338 D7 0.01797 D8 -179.98216 D9 91.11604 D10 -37.85396 D11 -136.54396 D12 -41.74337 D13 98.44663 D14 -133.70337 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) 2.0602 estimate D2E/DX2 ! ! R3 R(1,4) 2.1083 estimate D2E/DX2 ! ! R4 R(1,5) 2.1083 estimate D2E/DX2 ! ! R5 R(1,10) 2.5272 estimate D2E/DX2 ! ! R6 R(1,11) 2.5269 estimate D2E/DX2 ! ! R7 R(2,8) 1.1944 estimate D2E/DX2 ! ! R8 R(3,7) 1.1946 estimate D2E/DX2 ! ! R9 R(4,6) 1.1926 estimate D2E/DX2 ! ! R10 R(5,9) 1.1926 estimate D2E/DX2 ! ! R11 R(10,15) 2.4101 estimate D2E/DX2 ! ! R12 R(10,16) 2.3882 estimate D2E/DX2 ! ! R13 R(10,17) 2.4101 estimate D2E/DX2 ! ! R14 R(11,12) 2.3997 estimate D2E/DX2 ! ! R15 R(11,13) 2.4058 estimate D2E/DX2 ! ! R16 R(11,14) 2.3997 estimate D2E/DX2 ! ! A1 A(2,1,3) 87.2526 estimate D2E/DX2 ! ! A2 A(2,1,4) 89.4395 estimate D2E/DX2 ! ! A3 A(2,1,5) 89.4397 estimate D2E/DX2 ! ! A4 A(2,1,11) 89.6399 estimate D2E/DX2 ! ! A5 A(3,1,4) 89.4253 estimate D2E/DX2 ! ! A6 A(3,1,5) 89.4252 estimate D2E/DX2 ! ! A7 A(3,1,10) 87.5742 estimate D2E/DX2 ! ! A8 A(4,1,10) 90.5088 estimate D2E/DX2 ! ! A9 A(4,1,11) 90.5449 estimate D2E/DX2 ! ! A10 A(5,1,10) 90.5086 estimate D2E/DX2 ! ! A11 A(5,1,11) 90.545 estimate D2E/DX2 ! ! A12 A(10,1,11) 95.5333 estimate D2E/DX2 ! ! A13 A(1,10,15) 115.8999 estimate D2E/DX2 ! ! A14 A(1,10,16) 127.4238 estimate D2E/DX2 ! ! A15 A(1,10,17) 115.8986 estimate D2E/DX2 ! ! A16 A(15,10,16) 106.4592 estimate D2E/DX2 ! ! A17 A(15,10,17) 80.6126 estimate D2E/DX2 ! ! A18 A(16,10,17) 99.9577 estimate D2E/DX2 ! ! A19 A(1,11,12) 121.3492 estimate D2E/DX2 ! ! A20 A(1,11,13) 116.6565 estimate D2E/DX2 ! ! A21 A(1,11,14) 121.3484 estimate D2E/DX2 ! ! A22 A(12,11,13) 104.2768 estimate D2E/DX2 ! ! A23 A(12,11,14) 102.7429 estimate D2E/DX2 ! ! A24 A(13,11,14) 83.2185 estimate D2E/DX2 ! ! A25 L(1,2,8,11,-1) 182.2562 estimate D2E/DX2 ! ! A26 L(1,3,7,10,-1) 182.0356 estimate D2E/DX2 ! ! A27 L(1,4,6,11,-1) 180.9173 estimate D2E/DX2 ! ! A28 L(1,5,9,11,-1) 180.9174 estimate D2E/DX2 ! ! A29 L(2,1,10,3,-2) 180.0 estimate D2E/DX2 ! ! A30 L(3,1,11,2,-2) 180.0 estimate D2E/DX2 ! ! A31 L(4,1,5,2,-2) 181.0971 estimate D2E/DX2 ! ! A32 L(1,2,8,11,-2) 180.0009 estimate D2E/DX2 ! ! A33 L(1,3,7,10,-2) 180.0005 estimate D2E/DX2 ! ! A34 L(1,4,6,11,-2) 178.297 estimate D2E/DX2 ! ! A35 L(1,5,9,11,-2) 181.7027 estimate D2E/DX2 ! ! D1 D(3,1,10,15) -41.7433 estimate D2E/DX2 ! ! D2 D(3,1,10,16) 98.4467 estimate D2E/DX2 ! ! D3 D(3,1,10,17) -133.7033 estimate D2E/DX2 ! ! D4 D(4,1,10,15) 47.66 estimate D2E/DX2 ! ! D5 D(4,1,10,16) -172.15 estimate D2E/DX2 ! ! D6 D(4,1,10,17) -44.3 estimate D2E/DX2 ! ! D7 D(5,1,10,15) -131.1464 estimate D2E/DX2 ! ! D8 D(5,1,10,16) 9.0436 estimate D2E/DX2 ! ! D9 D(5,1,10,17) 136.8936 estimate D2E/DX2 ! ! D10 D(11,1,10,15) 138.2568 estimate D2E/DX2 ! ! D11 D(11,1,10,16) -81.5532 estimate D2E/DX2 ! ! D12 D(11,1,10,17) 46.2968 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 91.116 estimate D2E/DX2 ! ! D14 D(2,1,11,13) -37.854 estimate D2E/DX2 ! ! D15 D(2,1,11,14) -136.544 estimate D2E/DX2 ! ! D16 D(4,1,11,12) 1.68 estimate D2E/DX2 ! ! D17 D(4,1,11,13) -127.29 estimate D2E/DX2 ! ! D18 D(4,1,11,14) 134.02 estimate D2E/DX2 ! ! D19 D(5,1,11,12) -179.4478 estimate D2E/DX2 ! ! D20 D(5,1,11,13) 51.5822 estimate D2E/DX2 ! ! D21 D(5,1,11,14) -47.1078 estimate D2E/DX2 ! ! D22 D(10,1,11,12) -88.884 estimate D2E/DX2 ! ! D23 D(10,1,11,13) 142.146 estimate D2E/DX2 ! ! D24 D(10,1,11,14) 43.456 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 2.060018 3 6 0 2.057874 0.000000 0.098753 4 6 0 0.020179 2.108079 0.020624 5 6 0 0.020186 -2.108079 0.020618 6 8 0 0.051104 3.299627 0.058876 7 8 0 3.248331 -0.000008 0.198363 8 8 0 0.047022 0.000015 3.253525 9 8 0 0.051115 -3.299628 0.058863 10 15 0 0.227865 0.000000 -2.516862 11 15 0 -2.526836 0.000000 0.015881 12 17 0 -3.775503 2.048967 -0.016189 13 17 0 -3.595502 -1.319430 1.720325 14 17 0 -3.784574 -1.409557 -1.463891 15 17 0 1.933870 1.443484 -3.419465 16 17 0 0.081266 -1.876053 -3.987401 17 17 0 -1.169098 1.567371 -3.700344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060018 0.000000 3 C 2.060242 2.842781 0.000000 4 C 2.108277 2.933178 2.932968 0.000000 5 C 2.108276 2.933182 2.932963 4.216158 0.000000 6 O 3.300548 3.859368 3.862157 1.192563 5.407930 7 O 3.254382 3.743983 1.194617 3.859610 3.859596 8 O 3.253865 1.194433 3.741137 3.859573 3.859594 9 O 3.300548 3.859375 3.862151 5.407930 1.192564 10 P 2.527156 4.582548 3.192237 3.305445 3.305440 11 P 2.526886 3.250138 4.585458 3.306253 3.306257 12 Cl 4.295690 4.771092 6.183831 3.796321 5.629355 13 Cl 4.198577 3.844987 6.027524 5.264025 4.072367 14 Cl 4.295675 5.359831 6.209904 5.390148 4.143416 15 Cl 4.185241 5.987339 3.804850 3.992257 5.301883 16 Cl 4.407442 6.332255 4.911539 5.651664 4.015194 17 Cl 4.185211 6.083191 5.225241 3.943647 5.363664 6 7 8 9 10 6 O 0.000000 7 O 4.596663 0.000000 8 O 4.592738 4.425200 0.000000 9 O 6.599255 4.596644 4.592768 0.000000 10 P 4.189656 4.061486 5.773220 4.189647 0.000000 11 P 4.187501 5.778049 4.136071 4.187507 3.742080 12 Cl 4.026501 7.319739 5.431476 6.576937 5.145735 13 Cl 6.115050 7.134094 4.166488 4.469838 5.857712 14 Cl 6.261603 7.362857 6.238753 4.539125 4.381240 15 Cl 4.369088 4.110981 7.083262 6.175811 2.410144 16 Cl 6.569698 5.574089 7.480094 4.289490 2.388211 17 Cl 4.315245 6.096743 7.231311 6.269628 2.410143 11 12 13 14 15 11 P 0.000000 12 Cl 2.399680 0.000000 13 Cl 2.405841 3.793940 0.000000 14 Cl 2.399683 3.749309 3.191097 0.000000 15 Cl 5.812327 6.674267 8.038973 6.683167 0.000000 16 Cl 5.133033 6.786087 6.812238 4.640090 3.843699 17 Cl 4.255635 4.538533 6.603386 4.550224 3.118117 16 17 16 Cl 0.000000 17 Cl 3.674641 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 0.006671 1.077562 -0.044353 2 6 0 1.407848 2.576646 0.137639 3 6 0 -1.407009 2.560739 -0.259509 4 6 0 -0.288440 1.128385 2.042548 5 6 0 0.300786 1.084433 -2.132002 6 8 0 -0.451202 1.189851 3.222352 7 8 0 -2.195911 3.449655 -0.380229 8 8 0 2.185806 3.477415 0.237978 9 8 0 0.471069 1.121055 -3.311778 10 15 0 -1.869214 -0.597698 -0.291495 11 15 0 1.835788 -0.643815 0.231949 12 17 0 2.426162 -1.502143 2.393707 13 17 0 3.948526 -0.150142 -0.807618 14 17 0 1.931346 -2.597917 -1.157596 15 17 0 -3.912525 -0.069480 0.872404 16 17 0 -2.501758 -1.787912 -2.262999 17 17 0 -1.887985 -2.400637 1.307832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2131172 0.1592612 0.1418081 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.8511807297 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= 3240 NPrTT= 17647 LenC2= 3120 LenP2D= 11927. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.525091058 A.U. after 21 cycles Convg = 0.9360D-09 -V/T = 2.2211 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.29746 -19.29708 -19.29642 -19.29614 -10.39226 Alpha occ. eigenvalues -- -10.39162 -10.38952 -10.38824 -2.55250 -1.57937 Alpha occ. eigenvalues -- -1.57861 -1.57328 -1.20121 -1.20028 -1.19954 Alpha occ. eigenvalues -- -1.19931 -0.86546 -0.86353 -0.83664 -0.83403 Alpha occ. eigenvalues -- -0.82044 -0.81650 -0.68397 -0.67293 -0.63137 Alpha occ. eigenvalues -- -0.61745 -0.61586 -0.60961 -0.52583 -0.51669 Alpha occ. eigenvalues -- -0.51647 -0.51423 -0.51039 -0.50789 -0.50099 Alpha occ. eigenvalues -- -0.50000 -0.49956 -0.49725 -0.49547 -0.46797 Alpha occ. eigenvalues -- -0.44795 -0.44180 -0.43965 -0.43268 -0.42601 Alpha occ. eigenvalues -- -0.42014 -0.36833 -0.36626 -0.36238 -0.35970 Alpha occ. eigenvalues -- -0.35625 -0.35405 -0.35243 -0.35124 -0.34470 Alpha occ. eigenvalues -- -0.34119 -0.32882 -0.32277 -0.30973 -0.30716 Alpha occ. eigenvalues -- -0.30657 Alpha virt. eigenvalues -- -0.20931 -0.20726 -0.17988 -0.16457 -0.15627 Alpha virt. eigenvalues -- -0.14711 -0.11810 -0.11715 -0.09072 -0.08994 Alpha virt. eigenvalues -- -0.08395 -0.07872 -0.06038 -0.05961 -0.03467 Alpha virt. eigenvalues -- -0.02797 0.00766 0.01338 0.02334 0.05168 Alpha virt. eigenvalues -- 0.15903 0.19330 0.20016 0.21009 0.23435 Alpha virt. eigenvalues -- 0.23745 0.25425 0.26243 0.27217 0.27520 Alpha virt. eigenvalues -- 0.30841 0.31375 0.34520 0.35922 0.38409 Alpha virt. eigenvalues -- 0.40798 0.41451 0.44168 0.44631 0.45988 Alpha virt. eigenvalues -- 0.46259 0.47425 0.49837 0.52746 0.53570 Alpha virt. eigenvalues -- 0.54413 0.54670 0.56884 0.60814 0.61314 Alpha virt. eigenvalues -- 0.61993 0.62868 0.62993 0.65216 0.66381 Alpha virt. eigenvalues -- 0.67650 0.67806 0.68217 0.69184 0.69606 Alpha virt. eigenvalues -- 0.69872 0.70657 0.71293 0.71685 0.71870 Alpha virt. eigenvalues -- 0.72553 0.73332 0.74511 0.75540 0.76208 Alpha virt. eigenvalues -- 0.77382 0.78319 0.79319 0.80260 0.80654 Alpha virt. eigenvalues -- 0.81520 0.84371 0.87385 0.87634 0.89207 Alpha virt. eigenvalues -- 0.92966 1.14212 1.15658 1.19301 1.58844 Alpha virt. eigenvalues -- 1.72311 1.73646 1.74484 5.62684 5.79824 Alpha virt. eigenvalues -- 6.03015 6.18660 6.33419 7.28161 10.93659 Alpha virt. eigenvalues -- 13.93527 16.42983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.818512 0.037389 0.039968 0.007211 0.016788 0.005707 2 C 0.037389 5.339522 -0.013266 -0.012390 -0.004640 -0.000176 3 C 0.039968 -0.013266 5.343383 -0.008395 -0.013189 -0.000052 4 C 0.007211 -0.012390 -0.008395 5.318082 -0.007529 0.591487 5 C 0.016788 -0.004640 -0.013189 -0.007529 5.309562 0.000009 6 O 0.005707 -0.000176 -0.000052 0.591487 0.000009 7.487096 7 O 0.003435 -0.000480 0.582476 -0.000066 -0.000071 0.000024 8 O 0.003747 0.583258 -0.000614 -0.000073 -0.000240 0.000029 9 O 0.006102 -0.000088 -0.000116 0.000007 0.589464 0.000000 10 P 0.056982 -0.007369 0.000267 0.005242 0.008476 -0.000813 11 P 0.053068 0.003030 -0.007495 0.009195 0.007421 -0.001042 12 Cl -0.030479 0.000171 0.000059 0.002241 -0.000035 -0.000095 13 Cl -0.022858 0.000913 0.000078 -0.000092 -0.000205 0.000000 14 Cl -0.021614 0.000110 0.000042 -0.000026 0.000213 0.000000 15 Cl -0.024641 0.000088 0.001544 -0.000124 -0.000092 0.000018 16 Cl -0.027806 0.000037 0.000201 -0.000026 0.002373 0.000000 17 Cl -0.020970 0.000058 0.000184 -0.000379 -0.000023 0.000019 7 8 9 10 11 12 1 Mo 0.003435 0.003747 0.006102 0.056982 0.053068 -0.030479 2 C -0.000480 0.583258 -0.000088 -0.007369 0.003030 0.000171 3 C 0.582476 -0.000614 -0.000116 0.000267 -0.007495 0.000059 4 C -0.000066 -0.000073 0.000007 0.005242 0.009195 0.002241 5 C -0.000071 -0.000240 0.589464 0.008476 0.007421 -0.000035 6 O 0.000024 0.000029 0.000000 -0.000813 -0.001042 -0.000095 7 O 7.500168 0.000043 0.000028 -0.001066 0.000024 0.000000 8 O 0.000043 7.500000 0.000026 0.000023 -0.000911 0.000003 9 O 0.000028 0.000026 7.491650 -0.001011 -0.000832 0.000000 10 P -0.001066 0.000023 -0.001011 4.078160 0.003835 -0.000059 11 P 0.000024 -0.000911 -0.000832 0.003835 4.066025 0.170032 12 Cl 0.000000 0.000003 0.000000 -0.000059 0.170032 7.015434 13 Cl 0.000000 0.000018 0.000027 0.000054 0.161500 -0.012340 14 Cl 0.000000 0.000000 0.000026 -0.001181 0.165324 -0.013852 15 Cl -0.000014 0.000000 0.000000 0.160984 0.000059 0.000000 16 Cl 0.000002 0.000000 0.000010 0.170490 -0.000064 0.000000 17 Cl 0.000000 0.000000 0.000000 0.160442 -0.001599 -0.000021 13 14 15 16 17 1 Mo -0.022858 -0.021614 -0.024641 -0.027806 -0.020970 2 C 0.000913 0.000110 0.000088 0.000037 0.000058 3 C 0.000078 0.000042 0.001544 0.000201 0.000184 4 C -0.000092 -0.000026 -0.000124 -0.000026 -0.000379 5 C -0.000205 0.000213 -0.000092 0.002373 -0.000023 6 O 0.000000 0.000000 0.000018 0.000000 0.000019 7 O 0.000000 0.000000 -0.000014 0.000002 0.000000 8 O 0.000018 0.000000 0.000000 0.000000 0.000000 9 O 0.000027 0.000026 0.000000 0.000010 0.000000 10 P 0.000054 -0.001181 0.160984 0.170490 0.160442 11 P 0.161500 0.165324 0.000059 -0.000064 -0.001599 12 Cl -0.012340 -0.013852 0.000000 0.000000 -0.000021 13 Cl 7.072356 -0.048513 0.000000 0.000000 0.000000 14 Cl -0.048513 7.057567 0.000000 0.000004 0.000092 15 Cl 0.000000 0.000000 7.074576 -0.011015 -0.055694 16 Cl 0.000000 0.000004 -0.011015 7.003997 -0.016456 17 Cl 0.000000 0.000092 -0.055694 -0.016456 7.083952 Mulliken atomic charges: 1 1 Mo 0.099460 2 C 0.073834 3 C 0.074924 4 C 0.095636 5 C 0.091718 6 O -0.082210 7 O -0.084503 8 O -0.085309 9 O -0.085293 10 P 0.366543 11 P 0.372431 12 Cl -0.131059 13 Cl -0.150941 14 Cl -0.138193 15 Cl -0.145689 16 Cl -0.121744 17 Cl -0.149604 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.099460 2 C 0.073834 3 C 0.074924 4 C 0.095636 5 C 0.091718 6 O -0.082210 7 O -0.084503 8 O -0.085309 9 O -0.085293 10 P 0.366543 11 P 0.372431 12 Cl -0.131059 13 Cl -0.150941 14 Cl -0.138193 15 Cl -0.145689 16 Cl -0.121744 17 Cl -0.149604 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4958.2244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1541 Y= 3.4263 Z= -0.4943 Tot= 3.4652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.5632 YY= -173.4337 ZZ= -172.8643 XY= -0.1166 XZ= 3.4333 YZ= 0.4594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9428 YY= 3.1867 ZZ= 3.7561 XY= -0.1166 XZ= 3.4333 YZ= 0.4594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7841 YYY= 16.6857 ZZZ= 0.0078 XYY= 0.5040 XXY= 7.7235 XXZ= -1.8870 XZZ= -1.0870 YZZ= 6.5683 YYZ= -0.9142 XYZ= -2.0554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5079.0740 YYYY= -3187.4188 ZZZZ= -2389.5019 XXXY= 3.5307 XXXZ= -2.9066 YYYX= -0.4866 YYYZ= 7.0956 ZZZX= 11.7149 ZZZY= 1.2256 XXYY= -1415.4773 XXZZ= -1188.6827 YYZZ= -876.2347 XXYZ= 3.0439 YYXZ= -8.7965 ZZXY= 1.0763 N-N= 9.668511807297D+02 E-N=-3.335751730086D+03 KE= 5.106078040317D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3120 LenP2D= 11927. 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 0.014863317 -0.004927148 0.008881008 2 6 -0.000148686 0.002444675 0.026154137 3 6 0.026366117 -0.000593689 0.004275313 4 6 0.000207963 0.028441541 -0.000743350 5 6 -0.001852963 -0.026533807 0.001539671 6 8 -0.000684790 -0.042916268 -0.000972285 7 8 -0.040012351 0.000236786 -0.003756316 8 8 -0.001345039 -0.000772483 -0.040048397 9 8 -0.000433130 0.041366513 -0.001364128 10 15 -0.005373431 0.026713981 -0.036492905 11 15 -0.035823749 -0.015497227 0.000938449 12 17 0.013777841 -0.025375772 0.001337956 13 17 0.013973115 0.019605822 -0.006179180 14 17 0.015199755 0.019043166 0.003480043 15 17 -0.002076479 -0.023014927 0.012196073 16 17 0.004507943 0.021776273 0.017761210 17 17 -0.001145433 -0.019997436 0.012992700 ------------------------------------------------------------------- Cartesian Forces: Max 0.042916268 RMS 0.018653547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042928522 RMS 0.013701224 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 0.02984 0.03682 0.05823 Eigenvalues --- 0.06471 0.09221 0.09226 0.09991 0.11279 Eigenvalues --- 0.11279 0.11391 0.11553 0.11553 0.11863 Eigenvalues --- 0.13253 0.13723 0.13723 0.14104 0.14576 Eigenvalues --- 0.14671 0.15461 0.15470 0.15484 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 --- 0.25000 1.07575 1.07671 1.08650 1.08651 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=-5.08132878D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.05213687 RMS(Int)= 0.00094681 Iteration 2 RMS(Cart)= 0.00110688 RMS(Int)= 0.00017106 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00017106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89287 -0.01389 0.00000 -0.03662 -0.03662 3.85625 R2 3.89329 -0.01361 0.00000 -0.03587 -0.03587 3.85742 R3 3.98407 -0.01450 0.00000 -0.04175 -0.04175 3.94231 R4 3.98406 -0.01485 0.00000 -0.04278 -0.04278 3.94129 R5 4.77563 -0.00680 0.00000 -0.02575 -0.02575 4.74988 R6 4.77512 -0.00713 0.00000 -0.02698 -0.02698 4.74814 R7 2.25715 -0.04007 0.00000 -0.01925 -0.01925 2.23790 R8 2.25750 -0.04019 0.00000 -0.01932 -0.01932 2.23818 R9 2.25362 -0.04293 0.00000 -0.02044 -0.02044 2.23317 R10 2.25362 -0.04139 0.00000 -0.01971 -0.01971 2.23391 R11 4.55451 -0.01982 0.00000 -0.06562 -0.06562 4.48889 R12 4.51306 -0.02832 0.00000 -0.09052 -0.09052 4.42254 R13 4.55451 -0.01872 0.00000 -0.06198 -0.06198 4.49253 R14 4.53474 -0.02885 0.00000 -0.09395 -0.09395 4.44078 R15 4.54638 -0.02134 0.00000 -0.07016 -0.07016 4.47622 R16 4.53474 -0.02130 0.00000 -0.06935 -0.06935 4.46540 A1 1.52285 0.00202 0.00000 0.00365 0.00366 1.52650 A2 1.56101 0.00024 0.00000 0.00099 0.00099 1.56201 A3 1.56102 0.00061 0.00000 0.00210 0.00208 1.56310 A4 1.56451 -0.00328 0.00000 -0.00590 -0.00590 1.55861 A5 1.56077 0.00012 0.00000 0.00052 0.00055 1.56131 A6 1.56076 0.00093 0.00000 0.00260 0.00258 1.56334 A7 1.52846 0.00568 0.00000 0.01025 0.01026 1.53871 A8 1.57968 -0.00251 0.00000 -0.00718 -0.00717 1.57250 A9 1.58031 0.00117 0.00000 0.00283 0.00281 1.58311 A10 1.57967 0.00191 0.00000 0.00465 0.00462 1.58429 A11 1.58031 -0.00220 0.00000 -0.00582 -0.00581 1.57450 A12 1.66737 -0.00442 0.00000 -0.00800 -0.00799 1.65938 A13 2.02283 -0.00855 0.00000 -0.01027 -0.01098 2.01185 A14 2.22397 0.00159 0.00000 -0.01327 -0.01397 2.21000 A15 2.02281 -0.01145 0.00000 -0.00757 -0.00757 2.01525 A16 1.85806 -0.00051 0.00000 -0.01582 -0.01672 1.84134 A17 1.40696 0.02549 0.00000 0.08899 0.08903 1.49599 A18 1.74459 0.00348 0.00000 0.00017 0.00015 1.74474 A19 2.11794 0.00626 0.00000 -0.00183 -0.00213 2.11582 A20 2.03604 -0.01160 0.00000 -0.01432 -0.01444 2.02160 A21 2.11793 -0.01129 0.00000 -0.01289 -0.01294 2.10498 A22 1.81997 -0.00097 0.00000 -0.01291 -0.01319 1.80679 A23 1.79320 0.00044 0.00000 -0.00618 -0.00634 1.78686 A24 1.45244 0.02221 0.00000 0.06790 0.06803 1.52047 A25 3.18097 0.00052 0.00000 0.00094 0.00094 3.18191 A26 3.17712 -0.00092 0.00000 -0.00165 -0.00165 3.17547 A27 3.15760 0.00094 0.00000 0.00169 0.00169 3.15930 A28 3.15760 0.00145 0.00000 0.00261 0.00261 3.16021 A29 3.14159 0.00236 0.00000 0.00638 0.00637 3.14796 A30 3.14159 0.00129 0.00000 0.00331 0.00332 3.14491 A31 3.16074 -0.00097 0.00000 -0.00290 -0.00292 3.15782 A32 3.14161 -0.00131 0.00000 -0.00236 -0.00236 3.13925 A33 3.14160 -0.00041 0.00000 -0.00074 -0.00074 3.14086 A34 3.11187 -0.00071 0.00000 -0.00127 -0.00127 3.11060 A35 3.17131 -0.00003 0.00000 -0.00006 -0.00006 3.17125 D1 -0.72856 0.01151 0.00000 0.05831 0.05820 -0.67036 D2 1.71822 -0.00211 0.00000 -0.01536 -0.01523 1.70299 D3 -2.33356 -0.00954 0.00000 -0.04129 -0.04126 -2.37482 D4 0.83182 0.01179 0.00000 0.05922 0.05907 0.89089 D5 -3.00458 -0.00183 0.00000 -0.01444 -0.01435 -3.01894 D6 -0.77318 -0.00926 0.00000 -0.04038 -0.04039 -0.81357 D7 -2.28894 0.01061 0.00000 0.05581 0.05568 -2.23326 D8 0.15784 -0.00301 0.00000 -0.01786 -0.01775 0.14009 D9 2.38924 -0.01044 0.00000 -0.04379 -0.04379 2.34546 D10 2.41304 0.01267 0.00000 0.06129 0.06117 2.47421 D11 -1.42337 -0.00094 0.00000 -0.01238 -0.01225 -1.43562 D12 0.80803 -0.00837 0.00000 -0.03831 -0.03829 0.76974 D13 1.59027 -0.00135 0.00000 -0.00464 -0.00463 1.58565 D14 -0.66068 0.00690 0.00000 0.03557 0.03549 -0.62519 D15 -2.38314 -0.00751 0.00000 -0.03613 -0.03609 -2.41923 D16 0.02932 -0.00155 0.00000 -0.00555 -0.00553 0.02379 D17 -2.22163 0.00670 0.00000 0.03465 0.03458 -2.18705 D18 2.33909 -0.00770 0.00000 -0.03704 -0.03700 2.30209 D19 -3.13195 -0.00076 0.00000 -0.00255 -0.00253 -3.13449 D20 0.90028 0.00749 0.00000 0.03765 0.03758 0.93786 D21 -0.82219 -0.00692 0.00000 -0.03404 -0.03400 -0.85618 D22 -1.55132 0.00090 0.00000 0.00147 0.00150 -1.54981 D23 2.48092 0.00915 0.00000 0.04167 0.04162 2.52254 D24 0.75845 -0.00525 0.00000 -0.03002 -0.02996 0.72849 Item Value Threshold Converged? Maximum Force 0.042929 0.000450 NO RMS Force 0.013701 0.000300 NO Maximum Displacement 0.154888 0.001800 NO RMS Displacement 0.051924 0.001200 NO Predicted change in Energy=-2.234120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.001168 0.001947 -0.007056 2 6 0 -0.014707 -0.001682 2.033536 3 6 0 2.037442 0.004676 0.096862 4 6 0 0.014720 2.087950 0.015093 5 6 0 0.016560 -2.083580 0.005413 6 8 0 0.045063 3.268628 0.055093 7 8 0 3.217577 0.006596 0.197190 8 8 0 0.025191 -0.005654 3.217105 9 8 0 0.049006 -3.264795 0.038854 10 15 0 0.207214 0.022667 -2.511848 11 15 0 -2.513708 -0.010014 0.006869 12 17 0 -3.741688 1.993484 -0.012709 13 17 0 -3.530175 -1.265685 1.739178 14 17 0 -3.718853 -1.357745 -1.514627 15 17 0 1.966394 1.367328 -3.371962 16 17 0 0.079495 -1.827903 -3.938773 17 17 0 -1.251061 1.518567 -3.646525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.040640 0.000000 3 C 2.041259 2.821712 0.000000 4 C 2.086181 2.905433 2.904845 0.000000 5 C 2.085640 2.906641 2.907429 4.171542 0.000000 6 O 3.267599 3.822661 3.824225 1.181745 5.352515 7 O 3.225222 3.717511 1.184394 3.824067 3.827810 8 O 3.224278 1.184248 3.712839 3.825725 3.825286 9 O 3.267450 3.825013 3.827099 5.352908 1.182134 10 P 2.513531 4.550864 3.186758 3.269232 3.287739 11 P 2.512607 3.217524 4.552064 3.285494 3.271381 12 Cl 4.237657 4.696616 6.112750 3.757699 5.545016 13 Cl 4.136438 3.747382 5.942170 5.175483 4.031653 14 Cl 4.235884 5.305570 6.130907 5.305886 4.097642 15 Cl 4.130152 5.917631 3.727547 3.974980 5.207425 16 Cl 4.337425 6.245993 4.845436 5.565174 3.952965 17 Cl 4.136195 6.008563 5.207597 3.915846 5.283842 6 7 8 9 10 6 O 0.000000 7 O 4.552569 0.000000 8 O 4.551883 4.394469 0.000000 9 O 6.533445 4.557073 4.552345 0.000000 10 P 4.141466 4.049868 5.731914 4.163955 0.000000 11 P 4.159223 5.734468 4.092878 4.142720 3.707887 12 Cl 3.996258 7.240383 5.349545 6.482401 5.071849 13 Cl 6.014855 7.037655 4.051244 4.438252 5.805098 14 Cl 6.167205 7.273638 6.183470 4.499656 4.279485 15 Cl 4.364763 4.019439 7.004937 6.063547 2.375420 16 Cl 6.475089 5.506282 7.384452 4.229315 2.340307 17 Cl 4.294721 6.085140 7.145732 6.176791 2.377347 11 12 13 14 15 11 P 0.000000 12 Cl 2.349962 0.000000 13 Cl 2.368715 3.706215 0.000000 14 Cl 2.362986 3.672467 3.260571 0.000000 15 Cl 5.777965 6.652733 7.954168 6.572499 0.000000 16 Cl 5.059398 6.679702 6.751662 4.530450 3.753820 17 Cl 4.156696 4.430958 6.477054 4.348351 3.232689 16 17 16 Cl 0.000000 17 Cl 3.613123 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 0.001815 1.065860 -0.037861 2 6 0 1.402026 2.541303 0.125508 3 6 0 -1.398399 2.539903 -0.220436 4 6 0 -0.254971 1.105714 2.032072 5 6 0 0.257872 1.074256 -2.107706 6 8 0 -0.397007 1.162901 3.203856 7 8 0 -2.181651 3.422446 -0.322529 8 8 0 2.179952 3.429822 0.213874 9 8 0 0.404704 1.113574 -3.280026 10 15 0 -1.857290 -0.613577 -0.240478 11 15 0 1.825347 -0.647597 0.190158 12 17 0 2.447768 -1.491861 2.293045 13 17 0 3.895383 -0.092143 -0.818423 14 17 0 1.826591 -2.589633 -1.156020 15 17 0 -3.880116 -0.024391 0.856634 16 17 0 -2.506112 -1.750822 -2.180258 17 17 0 -1.764939 -2.430297 1.290136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2185835 0.1642310 0.1447914 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 977.4863280629 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= 3240 NPrTT= 17647 LenC2= 3130 LenP2D= 11969. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.548670773 A.U. after 16 cycles Convg = 0.7215D-09 -V/T = 2.2204 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3130 LenP2D= 11969. 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 0.009087383 -0.004109646 0.004370382 2 6 0.000025646 0.001854240 0.012854934 3 6 0.012955733 -0.000551216 0.002787295 4 6 0.000259947 0.013834345 -0.000641374 5 6 -0.001306820 -0.012875993 0.001137727 6 8 -0.000298564 -0.021976751 -0.000492570 7 8 -0.020855959 0.000126666 -0.002078723 8 8 -0.000676754 -0.000469435 -0.020797680 9 8 -0.000180138 0.021255860 -0.000710313 10 15 -0.004108746 0.023096003 -0.029670492 11 15 -0.029453627 -0.013462524 0.000873951 12 17 0.010547053 -0.020194422 0.001082339 13 17 0.010731826 0.016064915 -0.007370598 14 17 0.012164982 0.015589081 0.005164923 15 17 -0.006446069 -0.018917143 0.009093062 16 17 0.003846666 0.017300380 0.013692334 17 17 0.003707441 -0.016564360 0.010704802 ------------------------------------------------------------------- Cartesian Forces: Max 0.029670492 RMS 0.012417630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022738115 RMS 0.008814465 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= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41427. Iteration 1 RMS(Cart)= 0.07315086 RMS(Int)= 0.00194952 Iteration 2 RMS(Cart)= 0.00219704 RMS(Int)= 0.00059634 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00059634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85625 -0.00794 -0.05179 0.00000 -0.05179 3.80446 R2 3.85742 -0.00785 -0.05073 0.00000 -0.05073 3.80669 R3 3.94231 -0.00815 -0.05905 0.00000 -0.05905 3.88326 R4 3.94129 -0.00839 -0.06050 0.00000 -0.06050 3.88079 R5 4.74988 -0.00401 -0.03642 0.00000 -0.03642 4.71347 R6 4.74814 -0.00398 -0.03816 0.00000 -0.03816 4.70998 R7 2.23790 -0.02081 -0.02722 0.00000 -0.02722 2.21068 R8 2.23818 -0.02096 -0.02732 0.00000 -0.02732 2.21086 R9 2.23317 -0.02198 -0.02891 0.00000 -0.02891 2.20426 R10 2.23391 -0.02126 -0.02787 0.00000 -0.02787 2.20604 R11 4.48889 -0.01877 -0.09280 0.00000 -0.09280 4.39609 R12 4.42254 -0.02224 -0.12803 0.00000 -0.12803 4.29451 R13 4.49253 -0.01781 -0.08765 0.00000 -0.08765 4.40488 R14 4.44078 -0.02274 -0.13288 0.00000 -0.13288 4.30791 R15 4.47622 -0.01851 -0.09922 0.00000 -0.09922 4.37700 R16 4.46540 -0.01842 -0.09808 0.00000 -0.09808 4.36732 A1 1.52650 0.00071 0.00517 0.00000 0.00519 1.53169 A2 1.56201 0.00001 0.00141 0.00000 0.00142 1.56343 A3 1.56310 0.00038 0.00294 0.00000 0.00286 1.56596 A4 1.55861 -0.00194 -0.00834 0.00000 -0.00833 1.55028 A5 1.56131 0.00005 0.00077 0.00000 0.00088 1.56219 A6 1.56334 0.00050 0.00364 0.00000 0.00357 1.56691 A7 1.53871 0.00432 0.01451 0.00000 0.01452 1.55323 A8 1.57250 -0.00192 -0.01015 0.00000 -0.01014 1.56237 A9 1.58311 0.00113 0.00397 0.00000 0.00390 1.58701 A10 1.58429 0.00166 0.00653 0.00000 0.00644 1.59073 A11 1.57450 -0.00168 -0.00821 0.00000 -0.00815 1.56635 A12 1.65938 -0.00307 -0.01131 0.00000 -0.01129 1.64809 A13 2.01185 -0.00360 -0.01553 0.00000 -0.01795 1.99390 A14 2.21000 0.00007 -0.01976 0.00000 -0.02211 2.18788 A15 2.01525 -0.00590 -0.01070 0.00000 -0.01078 2.00446 A16 1.84134 -0.00222 -0.02364 0.00000 -0.02687 1.81448 A17 1.49599 0.01548 0.12592 0.00000 0.12602 1.62201 A18 1.74474 0.00192 0.00022 0.00000 0.00003 1.74478 A19 2.11582 0.00511 -0.00301 0.00000 -0.00401 2.11180 A20 2.02160 -0.00708 -0.02043 0.00000 -0.02085 2.00075 A21 2.10498 -0.00774 -0.01831 0.00000 -0.01851 2.08648 A22 1.80679 -0.00223 -0.01865 0.00000 -0.01961 1.78718 A23 1.78686 -0.00051 -0.00896 0.00000 -0.00953 1.77734 A24 1.52047 0.01539 0.09621 0.00000 0.09662 1.61708 A25 3.18191 0.00005 0.00134 0.00000 0.00134 3.18325 A26 3.17547 -0.00068 -0.00234 0.00000 -0.00234 3.17313 A27 3.15930 0.00058 0.00239 0.00000 0.00239 3.16169 A28 3.16021 0.00091 0.00368 0.00000 0.00368 3.16389 A29 3.14796 0.00196 0.00900 0.00000 0.00895 3.15691 A30 3.14491 0.00119 0.00470 0.00000 0.00472 3.14964 A31 3.15782 -0.00052 -0.00413 0.00000 -0.00420 3.15362 A32 3.13925 -0.00091 -0.00333 0.00000 -0.00333 3.13592 A33 3.14086 -0.00027 -0.00105 0.00000 -0.00105 3.13981 A34 3.11060 -0.00043 -0.00180 0.00000 -0.00180 3.10880 A35 3.17125 -0.00017 -0.00009 0.00000 -0.00009 3.17117 D1 -0.67036 0.00779 0.08231 0.00000 0.08188 -0.58848 D2 1.70299 -0.00195 -0.02153 0.00000 -0.02102 1.68197 D3 -2.37482 -0.00614 -0.05836 0.00000 -0.05824 -2.43307 D4 0.89089 0.00790 0.08354 0.00000 0.08297 0.97386 D5 -3.01894 -0.00183 -0.02030 0.00000 -0.01994 -3.03888 D6 -0.81357 -0.00603 -0.05712 0.00000 -0.05716 -0.87073 D7 -2.23326 0.00728 0.07874 0.00000 0.07823 -2.15503 D8 0.14009 -0.00246 -0.02510 0.00000 -0.02468 0.11541 D9 2.34546 -0.00665 -0.06193 0.00000 -0.06190 2.28356 D10 2.47421 0.00886 0.08651 0.00000 0.08606 2.56027 D11 -1.43562 -0.00087 -0.01733 0.00000 -0.01685 -1.45247 D12 0.76974 -0.00507 -0.05415 0.00000 -0.05406 0.71568 D13 1.58565 -0.00113 -0.00655 0.00000 -0.00652 1.57913 D14 -0.62519 0.00490 0.05019 0.00000 0.04991 -0.57528 D15 -2.41923 -0.00549 -0.05104 0.00000 -0.05093 -2.47016 D16 0.02379 -0.00110 -0.00782 0.00000 -0.00775 0.01604 D17 -2.18705 0.00493 0.04891 0.00000 0.04867 -2.13837 D18 2.30209 -0.00546 -0.05232 0.00000 -0.05216 2.24993 D19 -3.13449 -0.00074 -0.00358 0.00000 -0.00352 -3.13801 D20 0.93786 0.00529 0.05315 0.00000 0.05291 0.99077 D21 -0.85618 -0.00510 -0.04808 0.00000 -0.04793 -0.90411 D22 -1.54981 0.00076 0.00213 0.00000 0.00226 -1.54756 D23 2.52254 0.00679 0.05886 0.00000 0.05868 2.58122 D24 0.72849 -0.00360 -0.04237 0.00000 -0.04216 0.68634 Item Value Threshold Converged? Maximum Force 0.022738 0.000450 NO RMS Force 0.008814 0.000300 NO Maximum Displacement 0.207065 0.001800 NO RMS Displacement 0.072748 0.001200 NO Predicted change in Energy=-1.983067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.002761 0.004912 -0.017136 2 6 0 -0.035113 -0.004758 1.995817 3 6 0 2.008571 0.011963 0.093988 4 6 0 0.006358 2.059670 0.008026 5 6 0 0.012412 -2.048658 -0.016823 6 8 0 0.035404 3.224963 0.050960 7 8 0 3.174095 0.016904 0.195356 8 8 0 -0.005118 -0.014841 3.165231 9 8 0 0.047424 -3.215220 0.009442 10 15 0 0.178342 0.055596 -2.504296 11 15 0 -2.494976 -0.024579 -0.006204 12 17 0 -3.692049 1.915473 -0.008325 13 17 0 -3.438984 -1.189459 1.759223 14 17 0 -3.626756 -1.281558 -1.581068 15 17 0 2.001956 1.257754 -3.304905 16 17 0 0.077235 -1.759921 -3.867455 17 17 0 -1.358741 1.446548 -3.570139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.013236 0.000000 3 C 2.014412 2.791752 0.000000 4 C 2.054933 2.866164 2.865197 0.000000 5 C 2.053625 2.868886 2.871078 4.108407 0.000000 6 O 3.220997 3.770748 3.770757 1.166445 5.274106 7 O 3.183977 3.679830 1.169934 3.773930 3.782566 8 O 3.182429 1.169842 3.672628 3.777787 3.776531 9 O 3.220633 3.776184 3.777295 5.275050 1.167384 10 P 2.494260 4.505577 3.178478 3.218331 3.262352 11 P 2.492413 3.171657 4.504810 3.255913 3.222421 12 Cl 4.154657 4.590976 6.010898 3.701253 5.425628 13 Cl 4.048407 3.611901 5.821708 5.049149 3.975512 14 Cl 4.151412 5.227258 6.019628 5.185416 4.034705 15 Cl 4.049436 5.817322 3.620016 3.949810 5.069726 16 Cl 4.236271 6.121371 4.750017 5.441843 3.861986 17 Cl 4.067042 5.902385 5.179059 3.878489 5.169388 6 7 8 9 10 6 O 0.000000 7 O 4.490420 0.000000 8 O 4.494069 4.350697 0.000000 9 O 6.440328 4.500807 4.494907 0.000000 10 P 4.073653 4.032884 5.672932 4.127259 0.000000 11 P 4.118934 5.672805 4.032058 4.079734 3.659716 12 Cl 3.951226 7.126710 5.233644 6.348857 4.966784 13 Cl 5.871682 6.901725 3.892046 4.395507 5.728246 14 Cl 6.031887 7.147955 6.103129 4.446164 4.137523 15 Cl 4.358792 3.894284 6.892787 5.900220 2.326311 16 Cl 6.340725 5.408705 7.246431 4.141150 2.272559 17 Cl 4.268344 6.063781 7.023757 6.043409 2.330964 11 12 13 14 15 11 P 0.000000 12 Cl 2.279647 0.000000 13 Cl 2.316209 3.581740 0.000000 14 Cl 2.311086 3.563536 3.346832 0.000000 15 Cl 5.722604 6.612241 7.825475 6.411093 0.000000 16 Cl 4.953477 6.527550 6.659484 4.379034 3.623171 17 Cl 4.019562 4.283776 6.299050 4.067291 3.376429 16 17 16 Cl 0.000000 17 Cl 3.525885 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 -0.005893 1.049214 -0.029131 2 6 0 1.390936 2.492746 0.105780 3 6 0 -1.387400 2.508754 -0.167105 4 6 0 -0.208428 1.075213 2.015631 5 6 0 0.196295 1.058415 -2.072759 6 8 0 -0.321035 1.127194 3.175463 7 8 0 -2.162835 3.381449 -0.243598 8 8 0 2.167549 3.364797 0.176007 9 8 0 0.309824 1.100728 -3.233838 10 15 0 -1.838004 -0.637621 -0.168020 11 15 0 1.809395 -0.651078 0.131678 12 17 0 2.473639 -1.471781 2.152079 13 17 0 3.817455 -0.013456 -0.830590 14 17 0 1.685627 -2.574427 -1.143676 15 17 0 -3.829113 0.030212 0.832583 16 17 0 -2.505890 -1.700757 -2.062274 17 17 0 -1.595822 -2.466297 1.257001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2268063 0.1717170 0.1492238 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 993.2477834791 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= 3240 NPrTT= 17647 LenC2= 3134 LenP2D= 12057. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.568111308 A.U. after 16 cycles Convg = 0.7167D-09 -V/T = 2.2192 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3134 LenP2D= 12057. 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 -0.000101462 -0.002611180 -0.002837952 2 6 0.000746384 0.001071510 -0.007346131 3 6 -0.007465369 -0.000558846 0.000509796 4 6 0.000360984 -0.008295180 -0.000550466 5 6 -0.000532026 0.007642219 0.000749995 6 8 0.000257329 0.010598032 0.000397067 7 8 0.008820326 0.000061999 0.000630270 8 8 -0.000085917 -0.000215470 0.009022516 9 8 0.000322365 -0.009934235 -0.000008945 10 15 -0.002417941 0.017928789 -0.017766737 11 15 -0.018168601 -0.010893628 0.000733687 12 17 0.004523693 -0.010515399 0.000793136 13 17 0.005493992 0.010077574 -0.006597174 14 17 0.006916555 0.009538099 0.005264211 15 17 -0.008404094 -0.012068521 0.004267250 16 17 0.002774212 0.008775291 0.006401367 17 17 0.006959571 -0.010601054 0.006338109 ------------------------------------------------------------------- Cartesian Forces: Max 0.018168601 RMS 0.007347414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014293673 RMS 0.004664666 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 Eigenvalues --- 0.00230 0.00230 0.03884 0.04320 0.05553 Eigenvalues --- 0.06113 0.09052 0.09224 0.09363 0.10069 Eigenvalues --- 0.11279 0.11361 0.11498 0.11591 0.11847 Eigenvalues --- 0.13484 0.13723 0.14159 0.14220 0.14499 Eigenvalues --- 0.14611 0.15228 0.15465 0.16105 0.24084 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 --- 0.25253 1.07618 1.08024 1.08650 1.13624 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=-9.20821551D-03. Quartic linear search produced a step of 0.58877. Iteration 1 RMS(Cart)= 0.05647903 RMS(Int)= 0.00199473 Iteration 2 RMS(Cart)= 0.00243451 RMS(Int)= 0.00060370 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00060369 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80446 0.00166 -0.03049 0.03744 0.00695 3.81141 R2 3.80669 0.00141 -0.02987 0.03494 0.00507 3.81175 R3 3.88326 0.00230 -0.03477 0.04968 0.01492 3.89818 R4 3.88079 0.00229 -0.03562 0.05030 0.01469 3.89547 R5 4.71347 0.00076 -0.02144 0.03081 0.00937 4.72284 R6 4.70998 0.00125 -0.02247 0.03803 0.01556 4.72554 R7 2.21068 0.00902 -0.01603 0.01995 0.00392 2.21460 R8 2.21086 0.00884 -0.01609 0.01978 0.00369 2.21455 R9 2.20426 0.01061 -0.01702 0.02236 0.00534 2.20960 R10 2.20604 0.00994 -0.01641 0.02119 0.00477 2.21081 R11 4.39609 -0.01429 -0.05464 -0.10465 -0.15929 4.23680 R12 4.29451 -0.01097 -0.07538 -0.04824 -0.12362 4.17089 R13 4.40488 -0.01381 -0.05161 -0.10249 -0.15409 4.25079 R14 4.30791 -0.01133 -0.07823 -0.05159 -0.12983 4.17808 R15 4.37700 -0.01234 -0.05842 -0.08087 -0.13929 4.23771 R16 4.36732 -0.01216 -0.05774 -0.07814 -0.13589 4.23143 A1 1.53169 -0.00190 0.00306 -0.01229 -0.00920 1.52249 A2 1.56343 -0.00034 0.00084 -0.00447 -0.00362 1.55981 A3 1.56596 0.00002 0.00169 -0.00180 -0.00015 1.56581 A4 1.55028 0.00004 -0.00490 0.00345 -0.00141 1.54887 A5 1.56219 -0.00009 0.00052 -0.00123 -0.00065 1.56155 A6 1.56691 -0.00015 0.00210 -0.00309 -0.00108 1.56583 A7 1.55323 0.00185 0.00855 0.00349 0.01207 1.56530 A8 1.56237 -0.00102 -0.00597 -0.00292 -0.00888 1.55348 A9 1.58701 0.00119 0.00230 0.00821 0.01047 1.59748 A10 1.59073 0.00132 0.00379 0.00885 0.01260 1.60334 A11 1.56635 -0.00099 -0.00480 -0.00436 -0.00914 1.55722 A12 1.64809 0.00004 -0.00665 0.00551 -0.00110 1.64699 A13 1.99390 0.00232 -0.01057 0.01381 0.00031 1.99421 A14 2.18788 -0.00121 -0.01302 -0.01389 -0.02865 2.15923 A15 2.00446 0.00054 -0.00635 0.02557 0.01891 2.02337 A16 1.81448 -0.00415 -0.01582 -0.03688 -0.05592 1.75856 A17 1.62201 0.00378 0.07420 0.01371 0.08670 1.70871 A18 1.74478 -0.00023 0.00002 0.00307 0.00354 1.74832 A19 2.11180 0.00371 -0.00236 0.00414 0.00115 2.11295 A20 2.00075 -0.00130 -0.01228 0.00716 -0.00562 1.99513 A21 2.08648 -0.00307 -0.01090 0.00073 -0.01050 2.07598 A22 1.78718 -0.00365 -0.01155 -0.02695 -0.03914 1.74804 A23 1.77734 -0.00170 -0.00561 -0.01284 -0.01880 1.75854 A24 1.61708 0.00637 0.05688 0.02922 0.08596 1.70304 A25 3.18325 -0.00070 0.00079 -0.00417 -0.00338 3.17987 A26 3.17313 -0.00030 -0.00138 -0.00062 -0.00200 3.17113 A27 3.16169 -0.00002 0.00141 -0.00106 0.00035 3.16204 A28 3.16389 0.00007 0.00217 -0.00113 0.00104 3.16493 A29 3.15691 0.00135 0.00527 0.00725 0.01250 3.16941 A30 3.14964 0.00114 0.00278 0.00730 0.01016 3.15980 A31 3.15362 0.00021 -0.00247 0.00393 0.00144 3.15505 A32 3.13592 -0.00022 -0.00196 0.00024 -0.00172 3.13419 A33 3.13981 -0.00004 -0.00062 0.00024 -0.00038 3.13943 A34 3.10880 -0.00001 -0.00106 0.00067 -0.00039 3.10841 A35 3.17117 -0.00039 -0.00005 -0.00198 -0.00203 3.16914 D1 -0.58848 0.00381 0.04821 0.04109 0.08908 -0.49939 D2 1.68197 -0.00167 -0.01238 -0.02024 -0.03195 1.65002 D3 -2.43307 -0.00266 -0.03429 0.00022 -0.03429 -2.46735 D4 0.97386 0.00372 0.04885 0.03987 0.08839 1.06225 D5 -3.03888 -0.00176 -0.01174 -0.02145 -0.03265 -3.07152 D6 -0.87073 -0.00275 -0.03365 -0.00099 -0.03499 -0.90572 D7 -2.15503 0.00395 0.04606 0.04426 0.08999 -2.06504 D8 0.11541 -0.00153 -0.01453 -0.01707 -0.03104 0.08437 D9 2.28356 -0.00252 -0.03644 0.00340 -0.03338 2.25018 D10 2.56027 0.00484 0.05067 0.04784 0.09822 2.65849 D11 -1.45247 -0.00064 -0.00992 -0.01348 -0.02281 -1.47528 D12 0.71568 -0.00163 -0.03183 0.00698 -0.02515 0.69053 D13 1.57913 -0.00079 -0.00384 -0.00331 -0.00711 1.57202 D14 -0.57528 0.00252 0.02938 0.02594 0.05522 -0.52006 D15 -2.47016 -0.00292 -0.02999 -0.01888 -0.04886 -2.51902 D16 0.01604 -0.00042 -0.00456 0.00128 -0.00323 0.01281 D17 -2.13837 0.00289 0.02866 0.03052 0.05910 -2.07928 D18 2.24993 -0.00255 -0.03071 -0.01430 -0.04498 2.20495 D19 -3.13801 -0.00075 -0.00207 -0.00503 -0.00705 3.13813 D20 0.99077 0.00256 0.03115 0.02421 0.05528 1.04605 D21 -0.90411 -0.00288 -0.02822 -0.02061 -0.04880 -0.95291 D22 -1.54756 0.00051 0.00133 0.00349 0.00490 -1.54266 D23 2.58122 0.00381 0.03455 0.03273 0.06723 2.64844 D24 0.68634 -0.00163 -0.02482 -0.01209 -0.03685 0.64948 Item Value Threshold Converged? Maximum Force 0.014294 0.000450 NO RMS Force 0.004665 0.000300 NO Maximum Displacement 0.252110 0.001800 NO RMS Displacement 0.055952 0.001200 NO Predicted change in Energy=-8.660911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012069 0.009501 -0.030585 2 6 0 -0.037732 -0.008964 1.986081 3 6 0 2.001233 0.020277 0.092541 4 6 0 -0.006534 2.071900 0.011038 5 6 0 0.009723 -2.051764 -0.038904 6 8 0 0.021094 3.239672 0.063390 7 8 0 3.168289 0.027173 0.198638 8 8 0 -0.007628 -0.025218 3.157499 9 8 0 0.049821 -3.220822 -0.019327 10 15 0 0.153588 0.102623 -2.522567 11 15 0 -2.511884 -0.050981 -0.008124 12 17 0 -3.697991 1.814715 0.016557 13 17 0 -3.394050 -1.103823 1.764478 14 17 0 -3.582303 -1.205699 -1.600211 15 17 0 1.997613 1.124343 -3.285665 16 17 0 0.103726 -1.681345 -3.821199 17 17 0 -1.367595 1.393200 -3.561948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.016913 0.000000 3 C 2.017092 2.782755 0.000000 4 C 2.062826 2.869104 2.871746 0.000000 5 C 2.061397 2.876777 2.876933 4.123998 0.000000 6 O 3.231708 3.775425 3.779723 1.169271 5.292436 7 O 3.188657 3.670807 1.171889 3.780952 3.788792 8 O 3.188276 1.171918 3.664910 3.781286 3.784731 9 O 3.230936 3.787527 3.784870 5.293109 1.169910 10 P 2.499218 4.514085 3.203024 3.212918 3.290997 11 P 2.500648 3.178057 4.514802 3.283865 3.219096 12 Cl 4.104515 4.538979 5.975528 3.700410 5.357226 13 Cl 3.987422 3.537329 5.759171 4.963369 3.966920 14 Cl 4.084973 5.182436 5.961904 5.111252 4.007013 15 Cl 3.984626 5.763533 3.554047 3.972747 4.957904 16 Cl 4.152244 6.044946 4.670483 5.365170 3.801552 17 Cl 4.027729 5.874966 5.156472 3.883214 5.116309 6 7 8 9 10 6 O 0.000000 7 O 4.499253 0.000000 8 O 4.498204 4.340974 0.000000 9 O 6.461087 4.507973 4.506375 0.000000 10 P 4.067653 4.061905 5.683792 4.162003 0.000000 11 P 4.153251 5.684473 4.036475 4.075580 3.667528 12 Cl 3.983000 7.097483 5.183594 6.277262 4.920678 13 Cl 5.781251 6.840709 3.817296 4.418585 5.693857 14 Cl 5.959309 7.094105 6.066930 4.444349 4.064398 15 Cl 4.426896 3.835966 6.845206 5.774367 2.242020 16 Cl 6.270029 5.335698 7.173381 4.102088 2.207142 17 Cl 4.298952 6.048329 7.000885 5.987356 2.249422 11 12 13 14 15 11 P 0.000000 12 Cl 2.210945 0.000000 13 Cl 2.242501 3.415475 0.000000 14 Cl 2.239176 3.427860 3.371492 0.000000 15 Cl 5.697300 6.619757 7.716132 6.277365 0.000000 16 Cl 4.902963 6.434583 6.615721 4.329645 3.427170 17 Cl 4.003089 4.291167 6.221934 3.937972 3.387217 16 17 16 Cl 0.000000 17 Cl 3.418307 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 -0.005747 1.031589 -0.015300 2 6 0 1.396570 2.477076 0.094298 3 6 0 -1.378629 2.506433 -0.108522 4 6 0 -0.153311 1.050374 2.042156 5 6 0 0.144780 1.055762 -2.071051 6 8 0 -0.234854 1.098750 3.207577 7 8 0 -2.150705 3.386547 -0.159733 8 8 0 2.179035 3.347734 0.149954 9 8 0 0.226739 1.106189 -3.236996 10 15 0 -1.841342 -0.662927 -0.088101 11 15 0 1.822998 -0.672101 0.064517 12 17 0 2.542239 -1.484271 1.991004 13 17 0 3.763917 0.014496 -0.824430 14 17 0 1.602454 -2.555265 -1.126687 15 17 0 -3.783539 0.045036 0.779835 16 17 0 -2.546493 -1.626186 -1.944541 17 17 0 -1.561029 -2.473395 1.217092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2331137 0.1756462 0.1508190 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 998.7317567877 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= 3240 NPrTT= 17647 LenC2= 3139 LenP2D= 12077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576170940 A.U. after 17 cycles Convg = 0.8545D-09 -V/T = 2.2188 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3139 LenP2D= 12077. 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 0.000872803 -0.000798256 0.002152359 2 6 0.000636855 0.000074097 -0.007789494 3 6 -0.008009346 -0.000379041 -0.001150640 4 6 0.000163678 -0.008722542 -0.000406038 5 6 0.000219459 0.007993474 0.000010313 6 8 0.000144644 0.007120334 0.000355743 7 8 0.006916469 -0.000092370 0.000947666 8 8 0.000036863 0.000183282 0.006868670 9 8 0.000141737 -0.006561818 0.000083243 10 15 -0.001069487 0.008485639 0.002511240 11 15 0.002081680 -0.005649356 0.000501374 12 17 -0.002700889 0.003775585 0.000106852 13 17 -0.000589186 0.000630767 0.001005308 14 17 -0.000306459 0.000129138 -0.001313684 15 17 0.000845289 -0.001148224 -0.001080493 16 17 0.000513314 -0.004341409 -0.002480878 17 17 0.000102576 -0.000699299 -0.000321541 ------------------------------------------------------------------- Cartesian Forces: Max 0.008722542 RMS 0.003523095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007130655 RMS 0.001978033 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 Trust test= 9.31D-01 RLast= 4.54D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.04260 0.04576 0.05170 Eigenvalues --- 0.05856 0.09224 0.09294 0.10077 0.10365 Eigenvalues --- 0.11283 0.11366 0.11518 0.11680 0.12719 Eigenvalues --- 0.13492 0.13724 0.14149 0.14328 0.14487 Eigenvalues --- 0.14638 0.15223 0.15466 0.16317 0.23935 Eigenvalues --- 0.24904 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 0.25092 Eigenvalues --- 0.25125 1.07617 1.07986 1.08650 1.11122 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=-1.12002320D-03. Quartic linear search produced a step of -0.01227. Iteration 1 RMS(Cart)= 0.02711862 RMS(Int)= 0.00047841 Iteration 2 RMS(Cart)= 0.00055337 RMS(Int)= 0.00006973 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81141 -0.00093 -0.00009 -0.00578 -0.00587 3.80555 R2 3.81175 -0.00111 -0.00006 -0.00697 -0.00703 3.80472 R3 3.89818 -0.00160 -0.00018 -0.01109 -0.01128 3.88690 R4 3.89547 -0.00143 -0.00018 -0.00988 -0.01006 3.88542 R5 4.72284 0.00148 -0.00011 0.01553 0.01541 4.73825 R6 4.72554 0.00154 -0.00019 0.01648 0.01629 4.74183 R7 2.21460 0.00686 -0.00005 0.00669 0.00665 2.22125 R8 2.21455 0.00697 -0.00005 0.00679 0.00674 2.22129 R9 2.20960 0.00713 -0.00007 0.00696 0.00689 2.21650 R10 2.21081 0.00656 -0.00006 0.00641 0.00635 2.21716 R11 4.23680 0.00054 0.00196 -0.00406 -0.00211 4.23470 R12 4.17089 0.00496 0.00152 0.03377 0.03529 4.20618 R13 4.25079 -0.00032 0.00189 -0.01119 -0.00929 4.24150 R14 4.17808 0.00464 0.00159 0.03173 0.03332 4.21140 R15 4.23771 0.00073 0.00171 -0.00139 0.00032 4.23804 R16 4.23143 0.00101 0.00167 0.00112 0.00279 4.23422 A1 1.52249 -0.00105 0.00011 -0.00441 -0.00430 1.51820 A2 1.55981 -0.00023 0.00004 -0.00174 -0.00171 1.55810 A3 1.56581 0.00018 0.00000 0.00103 0.00103 1.56684 A4 1.54887 0.00119 0.00002 0.00470 0.00473 1.55360 A5 1.56155 0.00012 0.00001 0.00081 0.00081 1.56236 A6 1.56583 -0.00047 0.00001 -0.00330 -0.00328 1.56255 A7 1.56530 -0.00083 -0.00015 -0.00268 -0.00283 1.56248 A8 1.55348 -0.00037 0.00011 -0.00260 -0.00250 1.55099 A9 1.59748 0.00062 -0.00013 0.00452 0.00439 1.60187 A10 1.60334 0.00038 -0.00015 0.00308 0.00292 1.60626 A11 1.55722 -0.00027 0.00011 -0.00207 -0.00196 1.55526 A12 1.64699 0.00071 0.00001 0.00261 0.00263 1.64962 A13 1.99421 0.00267 0.00000 0.01151 0.01122 2.00543 A14 2.15923 -0.00268 0.00035 -0.02020 -0.01983 2.13940 A15 2.02337 0.00180 -0.00023 0.01608 0.01572 2.03908 A16 1.75856 -0.00127 0.00069 -0.01969 -0.01910 1.73946 A17 1.70871 -0.00087 -0.00106 0.01630 0.01483 1.72355 A18 1.74832 0.00024 -0.00004 -0.00027 -0.00019 1.74813 A19 2.11295 0.00024 -0.00001 -0.00510 -0.00513 2.10782 A20 1.99513 0.00099 0.00007 0.00796 0.00799 2.00311 A21 2.07598 -0.00067 0.00013 -0.00081 -0.00076 2.07522 A22 1.74804 -0.00118 0.00048 -0.01031 -0.00980 1.73824 A23 1.75854 -0.00017 0.00023 -0.00724 -0.00705 1.75149 A24 1.70304 0.00075 -0.00106 0.01773 0.01658 1.71962 A25 3.17987 -0.00029 0.00004 -0.00130 -0.00126 3.17861 A26 3.17113 0.00071 0.00002 0.00271 0.00273 3.17387 A27 3.16204 -0.00006 0.00000 -0.00020 -0.00021 3.16183 A28 3.16493 -0.00018 -0.00001 -0.00067 -0.00068 3.16425 A29 3.16941 0.00059 -0.00015 0.00433 0.00419 3.17360 A30 3.15980 0.00075 -0.00012 0.00544 0.00532 3.16511 A31 3.15505 0.00033 -0.00002 0.00239 0.00237 3.15743 A32 3.13419 0.00048 0.00002 0.00180 0.00182 3.13601 A33 3.13943 0.00020 0.00000 0.00078 0.00079 3.14022 A34 3.10841 -0.00006 0.00000 -0.00024 -0.00024 3.10817 A35 3.16914 -0.00005 0.00002 -0.00028 -0.00026 3.16888 D1 -0.49939 0.00099 -0.00109 0.05285 0.05181 -0.44758 D2 1.65002 -0.00068 0.00039 0.01527 0.01569 1.66571 D3 -2.46735 -0.00103 0.00042 0.01211 0.01243 -2.45492 D4 1.06225 0.00112 -0.00108 0.05371 0.05269 1.11494 D5 -3.07152 -0.00054 0.00040 0.01613 0.01657 -3.05495 D6 -0.90572 -0.00089 0.00043 0.01297 0.01331 -0.89240 D7 -2.06504 0.00149 -0.00110 0.05625 0.05521 -2.00983 D8 0.08437 -0.00018 0.00038 0.01867 0.01909 0.10346 D9 2.25018 -0.00053 0.00041 0.01551 0.01583 2.26601 D10 2.65849 0.00171 -0.00121 0.05801 0.05686 2.71535 D11 -1.47528 0.00004 0.00028 0.02043 0.02074 -1.45454 D12 0.69053 -0.00031 0.00031 0.01727 0.01748 0.70801 D13 1.57202 -0.00009 0.00009 0.01707 0.01715 1.58917 D14 -0.52006 0.00046 -0.00068 0.02889 0.02824 -0.49182 D15 -2.51902 -0.00086 0.00060 -0.00120 -0.00061 -2.51963 D16 0.01281 0.00011 0.00004 0.01878 0.01881 0.03162 D17 -2.07928 0.00067 -0.00073 0.03061 0.02990 -2.04938 D18 2.20495 -0.00065 0.00055 0.00051 0.00105 2.20600 D19 3.13813 0.00007 0.00009 0.01808 0.01815 -3.12690 D20 1.04605 0.00063 -0.00068 0.02990 0.02924 1.07529 D21 -0.95291 -0.00070 0.00060 -0.00019 0.00040 -0.95252 D22 -1.54266 0.00042 -0.00006 0.02098 0.02090 -1.52176 D23 2.64844 0.00098 -0.00083 0.03281 0.03199 2.68044 D24 0.64948 -0.00035 0.00045 0.00271 0.00315 0.65263 Item Value Threshold Converged? Maximum Force 0.007131 0.000450 NO RMS Force 0.001978 0.000300 NO Maximum Displacement 0.114119 0.001800 NO RMS Displacement 0.027066 0.001200 NO Predicted change in Energy=-5.753210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014554 0.012981 -0.027470 2 6 0 -0.027083 -0.013850 1.986122 3 6 0 1.995255 0.029256 0.091118 4 6 0 -0.016968 2.069143 0.026030 5 6 0 0.020197 -2.042710 -0.046516 6 8 0 0.006043 3.240324 0.085561 7 8 0 3.165791 0.038249 0.198198 8 8 0 0.009256 -0.033096 3.160837 9 8 0 0.067068 -3.214968 -0.033179 10 15 0 0.152872 0.127884 -2.526607 11 15 0 -2.522356 -0.068649 -0.001003 12 17 0 -3.724193 1.808089 0.000948 13 17 0 -3.410598 -1.083166 1.791023 14 17 0 -3.585093 -1.225714 -1.598597 15 17 0 2.034565 1.063954 -3.304205 16 17 0 0.075632 -1.683691 -3.817531 17 17 0 -1.338531 1.430754 -3.583037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.013810 0.000000 3 C 2.013371 2.771778 0.000000 4 C 2.056858 2.860231 2.866081 0.000000 5 C 2.056074 2.872304 2.865806 4.112661 0.000000 6 O 3.229386 3.768670 3.777295 1.172919 5.284703 7 O 3.188441 3.659758 1.175457 3.779435 3.779555 8 O 3.188729 1.175435 3.656673 3.774535 3.784942 9 O 3.228987 3.785975 3.776023 5.285111 1.173271 10 P 2.507374 4.518540 3.202591 3.211431 3.298475 11 P 2.509270 3.190307 4.519612 3.293608 3.219249 12 Cl 4.121242 4.574823 5.990365 3.716490 5.371347 13 Cl 4.005193 3.553825 5.774982 4.956710 4.008445 14 Cl 4.092867 5.194060 5.964091 5.121231 4.009308 15 Cl 4.005050 5.779240 3.549699 4.038522 4.931691 16 Cl 4.153480 6.039976 4.679389 5.372644 3.788472 17 Cl 4.050315 5.901043 5.155360 3.896079 5.139851 6 7 8 9 10 6 O 0.000000 7 O 4.499998 0.000000 8 O 4.491393 4.329669 0.000000 9 O 6.456672 4.498782 4.508813 0.000000 10 P 4.065988 4.063284 5.691535 4.171236 0.000000 11 P 4.165284 5.692638 4.050624 4.074982 3.684311 12 Cl 3.996638 7.116398 5.226232 6.293324 4.923744 13 Cl 5.768414 6.858830 3.830723 4.468385 5.727730 14 Cl 5.973118 7.099331 6.082261 4.443641 4.082378 15 Cl 4.510211 3.820808 6.863102 5.734094 2.240905 16 Cl 6.283700 5.351658 7.171227 4.082426 2.225816 17 Cl 4.305929 6.043651 7.031303 6.013313 2.244503 11 12 13 14 15 11 P 0.000000 12 Cl 2.228579 0.000000 13 Cl 2.242672 3.414977 0.000000 14 Cl 2.240651 3.432471 3.397101 0.000000 15 Cl 5.741034 6.681397 7.760237 6.303351 0.000000 16 Cl 4.891195 6.419656 6.631012 4.305150 3.413280 17 Cl 4.059632 4.321887 6.284407 4.005229 3.404419 16 17 16 Cl 0.000000 17 Cl 3.428500 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 -0.003316 1.033140 -0.009691 2 6 0 1.387455 2.486267 0.088323 3 6 0 -1.378431 2.501474 -0.091660 4 6 0 -0.130418 1.052513 2.043146 5 6 0 0.123941 1.061012 -2.061633 6 8 0 -0.200562 1.101412 3.212943 7 8 0 -2.153230 3.384242 -0.137542 8 8 0 2.167511 3.364063 0.139630 9 8 0 0.193501 1.113078 -3.231682 10 15 0 -1.845973 -0.666627 -0.057977 11 15 0 1.836971 -0.671877 0.042218 12 17 0 2.557346 -1.513361 1.976004 13 17 0 3.789439 0.026643 -0.811900 14 17 0 1.604964 -2.552411 -1.153725 15 17 0 -3.816360 0.055151 0.728323 16 17 0 -2.528669 -1.641057 -1.939112 17 17 0 -1.594880 -2.470512 1.253795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2326034 0.1745660 0.1496531 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 997.2483668042 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= 3240 NPrTT= 17647 LenC2= 3140 LenP2D= 12080. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576885222 A.U. after 15 cycles Convg = 0.9147D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3140 LenP2D= 12080. 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 0.000296633 -0.000216323 0.000982912 2 6 0.000127432 -0.000368231 -0.000622224 3 6 -0.000542960 -0.000126666 -0.000502640 4 6 -0.000083335 0.000071331 0.000035812 5 6 0.000205623 -0.000414215 -0.000102452 6 8 0.000076939 0.000278768 0.000048753 7 8 0.000139577 -0.000190653 0.000283632 8 8 0.000019751 0.000353318 0.000191737 9 8 0.000018405 -0.000042091 0.000041904 10 15 -0.000244985 0.003417872 0.000609470 11 15 0.000366181 -0.001955396 0.000498652 12 17 -0.000631261 0.001011893 -0.000069337 13 17 -0.000221321 0.000309122 -0.000066089 14 17 0.000105440 0.000147713 -0.000227009 15 17 0.000107996 -0.000293975 -0.000544276 16 17 -0.000016878 -0.001607978 -0.000434115 17 17 0.000276763 -0.000374488 -0.000124729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417872 RMS 0.000688996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002178714 RMS 0.000522883 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 3 4 5 Trust test= 1.24D+00 RLast= 1.56D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00231 0.03743 0.04628 0.04849 Eigenvalues --- 0.05715 0.09214 0.09258 0.10066 0.10352 Eigenvalues --- 0.11234 0.11362 0.11478 0.11520 0.11715 Eigenvalues --- 0.13457 0.13722 0.14133 0.14455 0.14560 Eigenvalues --- 0.14708 0.15204 0.15467 0.16282 0.23344 Eigenvalues --- 0.24124 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25017 0.25036 Eigenvalues --- 0.25519 1.07621 1.08092 1.08644 1.16847 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=-1.17554898D-04. Quartic linear search produced a step of 0.41226. Iteration 1 RMS(Cart)= 0.02273040 RMS(Int)= 0.00030001 Iteration 2 RMS(Cart)= 0.00037903 RMS(Int)= 0.00007042 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80555 -0.00043 -0.00242 -0.00200 -0.00441 3.80113 R2 3.80472 -0.00042 -0.00290 -0.00155 -0.00445 3.80027 R3 3.88690 0.00035 -0.00465 0.00746 0.00281 3.88971 R4 3.88542 0.00046 -0.00415 0.00818 0.00403 3.88945 R5 4.73825 0.00055 0.00635 0.00377 0.01012 4.74837 R6 4.74183 0.00040 0.00672 0.00124 0.00796 4.74979 R7 2.22125 0.00019 0.00274 -0.00170 0.00104 2.22229 R8 2.22129 0.00016 0.00278 -0.00176 0.00102 2.22231 R9 2.21650 0.00028 0.00284 -0.00161 0.00123 2.21772 R10 2.21716 0.00004 0.00262 -0.00177 0.00085 2.21801 R11 4.23470 0.00016 -0.00087 -0.00124 -0.00211 4.23259 R12 4.20618 0.00156 0.01455 0.00456 0.01911 4.22529 R13 4.24150 -0.00034 -0.00383 -0.00513 -0.00897 4.23253 R14 4.21140 0.00119 0.01374 0.00097 0.01471 4.22611 R15 4.23804 -0.00010 0.00013 -0.00480 -0.00466 4.23337 R16 4.23422 0.00004 0.00115 -0.00374 -0.00259 4.23162 A1 1.51820 0.00001 -0.00177 0.00128 -0.00049 1.51771 A2 1.55810 -0.00016 -0.00070 -0.00116 -0.00187 1.55623 A3 1.56684 0.00011 0.00043 0.00062 0.00104 1.56788 A4 1.55360 0.00061 0.00195 0.00200 0.00395 1.55755 A5 1.56236 0.00021 0.00033 0.00178 0.00211 1.56447 A6 1.56255 -0.00035 -0.00135 -0.00249 -0.00384 1.55871 A7 1.56248 -0.00009 -0.00116 0.00060 -0.00056 1.56192 A8 1.55099 0.00000 -0.00103 0.00075 -0.00027 1.55072 A9 1.60187 0.00019 0.00181 0.00080 0.00262 1.60449 A10 1.60626 0.00004 0.00121 -0.00023 0.00097 1.60723 A11 1.55526 -0.00004 -0.00081 -0.00008 -0.00088 1.55438 A12 1.64962 -0.00051 0.00108 -0.00379 -0.00270 1.64691 A13 2.00543 0.00161 0.00462 0.00761 0.01196 2.01739 A14 2.13940 -0.00218 -0.00817 -0.01161 -0.01974 2.11966 A15 2.03908 0.00112 0.00648 0.00474 0.01105 2.05013 A16 1.73946 -0.00007 -0.00787 -0.00024 -0.00815 1.73131 A17 1.72355 -0.00093 0.00612 0.00100 0.00669 1.73024 A18 1.74813 0.00042 -0.00008 -0.00042 -0.00040 1.74773 A19 2.10782 -0.00020 -0.00211 -0.00222 -0.00436 2.10346 A20 2.00311 0.00090 0.00329 0.00580 0.00908 2.01219 A21 2.07522 -0.00048 -0.00031 -0.00317 -0.00357 2.07165 A22 1.73824 -0.00045 -0.00404 0.00019 -0.00382 1.73441 A23 1.75149 0.00020 -0.00291 -0.00160 -0.00457 1.74692 A24 1.71962 0.00002 0.00684 0.00160 0.00838 1.72800 A25 3.17861 0.00006 -0.00052 0.00066 0.00014 3.17875 A26 3.17387 0.00062 0.00113 0.00261 0.00374 3.17760 A27 3.16183 0.00016 -0.00009 0.00096 0.00087 3.16270 A28 3.16425 0.00004 -0.00028 0.00044 0.00015 3.16440 A29 3.17360 0.00017 0.00173 0.00052 0.00226 3.17587 A30 3.16511 0.00041 0.00219 0.00262 0.00481 3.16992 A31 3.15743 0.00014 0.00098 0.00070 0.00168 3.15910 A32 3.13601 0.00060 0.00075 0.00283 0.00358 3.13959 A33 3.14022 0.00030 0.00032 0.00146 0.00179 3.14200 A34 3.10817 -0.00006 -0.00010 -0.00027 -0.00037 3.10780 A35 3.16888 0.00007 -0.00011 0.00045 0.00034 3.16922 D1 -0.44758 0.00022 0.02136 0.01495 0.03638 -0.41121 D2 1.66571 -0.00025 0.00647 0.01163 0.01812 1.68384 D3 -2.45492 -0.00061 0.00513 0.00416 0.00919 -2.44573 D4 1.11494 0.00043 0.02172 0.01671 0.03850 1.15344 D5 -3.05495 -0.00004 0.00683 0.01340 0.02025 -3.03470 D6 -0.89240 -0.00040 0.00549 0.00592 0.01132 -0.88109 D7 -2.00983 0.00058 0.02276 0.01742 0.04025 -1.96959 D8 0.10346 0.00011 0.00787 0.01410 0.02199 0.12546 D9 2.26601 -0.00025 0.00653 0.00663 0.01306 2.27907 D10 2.71535 0.00064 0.02344 0.01764 0.04115 2.75650 D11 -1.45454 0.00016 0.00855 0.01433 0.02290 -1.43164 D12 0.70801 -0.00019 0.00721 0.00685 0.01397 0.72198 D13 1.58917 0.00007 0.00707 0.01310 0.02016 1.60934 D14 -0.49182 0.00005 0.01164 0.00928 0.02095 -0.47087 D15 -2.51963 -0.00036 -0.00025 0.00466 0.00442 -2.51521 D16 0.03162 0.00022 0.00776 0.01421 0.02194 0.05356 D17 -2.04938 0.00020 0.01233 0.01039 0.02273 -2.02665 D18 2.20600 -0.00021 0.00043 0.00577 0.00620 2.21220 D19 -3.12690 0.00018 0.00748 0.01369 0.02115 -3.10575 D20 1.07529 0.00016 0.01206 0.00987 0.02194 1.09723 D21 -0.95252 -0.00025 0.00016 0.00525 0.00541 -0.94711 D22 -1.52176 0.00022 0.00862 0.01350 0.02210 -1.49966 D23 2.68044 0.00020 0.01319 0.00968 0.02289 2.70332 D24 0.65263 -0.00021 0.00130 0.00506 0.00636 0.65898 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.082033 0.001800 NO RMS Displacement 0.022818 0.001200 NO Predicted change in Energy=-1.173339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013611 0.016661 -0.022552 2 6 0 -0.020131 -0.018161 1.988610 3 6 0 1.994111 0.035024 0.090997 4 6 0 -0.023090 2.073938 0.043018 5 6 0 0.031786 -2.040835 -0.052035 6 8 0 -0.003086 3.245438 0.109715 7 8 0 3.165057 0.043182 0.199551 8 8 0 0.019784 -0.038621 3.163740 9 8 0 0.084886 -3.213325 -0.044281 10 15 0 0.149150 0.147701 -2.526580 11 15 0 -2.525109 -0.080375 0.000923 12 17 0 -3.734655 1.800419 -0.029624 13 17 0 -3.428011 -1.065727 1.798801 14 17 0 -3.571139 -1.245603 -1.599838 15 17 0 2.049781 1.020544 -3.328079 16 17 0 0.032840 -1.686016 -3.800680 17 17 0 -1.321263 1.460544 -3.589993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011474 0.000000 3 C 2.011014 2.767838 0.000000 4 C 2.058343 2.856959 2.868549 0.000000 5 C 2.058208 2.873697 2.860133 4.116236 0.000000 6 O 3.231502 3.765848 3.780993 1.173568 5.288862 7 O 3.186528 3.653753 1.175995 3.783220 3.771446 8 O 3.186947 1.175987 3.653100 3.768773 3.788168 9 O 3.231561 3.788502 3.770306 5.289086 1.173718 10 P 2.512730 4.521405 3.204417 3.216036 3.305576 11 P 2.513481 3.198388 4.521590 3.301959 3.222408 12 Cl 4.126501 4.601977 5.995826 3.722339 5.379759 13 Cl 4.018335 3.570304 5.790307 4.953156 4.043096 14 Cl 4.091106 5.195501 5.955749 5.129033 4.001145 15 Cl 4.023913 5.799191 3.558712 4.095208 4.916992 16 Cl 4.144335 6.024983 4.685479 5.377211 3.765400 17 Cl 4.064651 5.916107 5.154949 3.906440 5.158250 6 7 8 9 10 6 O 0.000000 7 O 4.505513 0.000000 8 O 4.484711 4.322714 0.000000 9 O 6.461198 4.489070 4.513800 0.000000 10 P 4.070529 4.066744 5.694839 4.178807 0.000000 11 P 4.175341 5.694972 4.059758 4.077927 3.686726 12 Cl 4.004011 7.123653 5.260747 6.302915 4.904101 13 Cl 5.759276 6.874287 3.847765 4.511050 5.742595 14 Cl 5.985234 7.090494 6.086314 4.433758 4.079301 15 Cl 4.580704 3.826650 6.883781 5.706995 2.239789 16 Cl 6.293784 5.366820 7.156622 4.055357 2.235928 17 Cl 4.314080 6.041244 7.046902 6.032776 2.239759 11 12 13 14 15 11 P 0.000000 12 Cl 2.236364 0.000000 13 Cl 2.240205 3.413497 0.000000 14 Cl 2.239279 3.430825 3.406404 0.000000 15 Cl 5.764017 6.704306 7.787402 6.302141 0.000000 16 Cl 4.855241 6.369467 6.611840 4.245743 3.408353 17 Cl 4.088809 4.314651 6.313441 4.043006 3.409712 16 17 16 Cl 0.000000 17 Cl 3.432028 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 -0.000951 1.038682 -0.004914 2 6 0 1.384800 2.493882 0.085164 3 6 0 -1.377856 2.502263 -0.083916 4 6 0 -0.114315 1.060859 2.050186 5 6 0 0.111163 1.067406 -2.059865 6 8 0 -0.177136 1.112268 3.220943 7 8 0 -2.151684 3.386593 -0.129916 8 8 0 2.162861 3.374246 0.135412 9 8 0 0.172170 1.120327 -3.230801 10 15 0 -1.845276 -0.667543 -0.037705 11 15 0 1.840820 -0.671355 0.030329 12 17 0 2.544399 -1.542975 1.965937 13 17 0 3.805546 0.021074 -0.793632 14 17 0 1.594521 -2.541916 -1.175783 15 17 0 -3.840342 0.050524 0.683922 16 17 0 -2.487008 -1.655267 -1.938220 17 17 0 -1.615096 -2.462915 1.281453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2319678 0.1744455 0.1493319 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.4826673114 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12079. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577028093 A.U. after 15 cycles Convg = 0.4971D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12079. 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 -0.000258920 0.000077998 -0.000108243 2 6 -0.000030870 -0.000560837 0.000540379 3 6 0.000708969 0.000143064 -0.000115237 4 6 -0.000152114 0.000806689 0.000119432 5 6 0.000072940 -0.000885256 -0.000191085 6 8 0.000062221 -0.000997781 -0.000016422 7 8 -0.000598524 -0.000216726 0.000036312 8 8 -0.000003660 0.000351339 -0.000532524 9 8 0.000018386 0.001070208 0.000082194 10 15 0.000161165 0.000267901 0.000157625 11 15 0.000163531 0.000098482 0.000254567 12 17 0.000131227 0.000002276 -0.000044108 13 17 -0.000168273 -0.000059254 -0.000105098 14 17 0.000030234 -0.000130690 -0.000004938 15 17 -0.000082767 0.000153510 -0.000211199 16 17 -0.000129357 -0.000209615 0.000329163 17 17 0.000075812 0.000088694 -0.000190818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070208 RMS 0.000351636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001270700 RMS 0.000322226 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 3 4 5 6 Trust test= 1.22D+00 RLast= 1.20D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00210 0.00231 0.03587 0.04731 0.04935 Eigenvalues --- 0.05620 0.09210 0.09310 0.10058 0.10294 Eigenvalues --- 0.10991 0.11314 0.11397 0.11521 0.11697 Eigenvalues --- 0.13512 0.13722 0.14138 0.14390 0.14535 Eigenvalues --- 0.14916 0.15241 0.15472 0.16242 0.21752 Eigenvalues --- 0.24015 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25009 0.25035 0.25077 Eigenvalues --- 0.25831 1.07621 1.08088 1.08641 1.22095 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=-2.72736155D-05. Quartic linear search produced a step of 0.22387. Iteration 1 RMS(Cart)= 0.01129601 RMS(Int)= 0.00005370 Iteration 2 RMS(Cart)= 0.00006303 RMS(Int)= 0.00001458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80113 0.00001 -0.00099 0.00057 -0.00041 3.80072 R2 3.80027 0.00011 -0.00100 0.00123 0.00023 3.80049 R3 3.88971 -0.00019 0.00063 -0.00214 -0.00151 3.88819 R4 3.88945 -0.00018 0.00090 -0.00218 -0.00127 3.88818 R5 4.74837 -0.00007 0.00227 -0.00111 0.00115 4.74953 R6 4.74979 -0.00015 0.00178 -0.00187 -0.00009 4.74970 R7 2.22229 -0.00054 0.00023 -0.00028 -0.00005 2.22224 R8 2.22231 -0.00059 0.00023 -0.00034 -0.00011 2.22220 R9 2.21772 -0.00100 0.00027 -0.00077 -0.00050 2.21723 R10 2.21801 -0.00107 0.00019 -0.00084 -0.00065 2.21736 R11 4.23259 0.00006 -0.00047 0.00056 0.00009 4.23268 R12 4.22529 -0.00001 0.00428 -0.00062 0.00366 4.22895 R13 4.23253 0.00009 -0.00201 0.00131 -0.00070 4.23183 R14 4.22611 -0.00007 0.00329 -0.00083 0.00247 4.22858 R15 4.23337 0.00001 -0.00104 0.00050 -0.00054 4.23283 R16 4.23162 0.00006 -0.00058 0.00087 0.00029 4.23191 A1 1.51771 0.00019 -0.00011 0.00071 0.00060 1.51831 A2 1.55623 -0.00008 -0.00042 -0.00058 -0.00100 1.55523 A3 1.56788 0.00002 0.00023 -0.00002 0.00021 1.56809 A4 1.55755 0.00009 0.00088 0.00024 0.00112 1.55867 A5 1.56447 0.00013 0.00047 0.00085 0.00132 1.56579 A6 1.55871 -0.00018 -0.00086 -0.00121 -0.00207 1.55664 A7 1.56192 0.00009 -0.00012 0.00032 0.00020 1.56212 A8 1.55072 0.00018 -0.00006 0.00143 0.00137 1.55208 A9 1.60449 -0.00002 0.00059 -0.00010 0.00048 1.60497 A10 1.60723 -0.00012 0.00022 -0.00083 -0.00061 1.60663 A11 1.55438 0.00007 -0.00020 0.00044 0.00024 1.55462 A12 1.64691 -0.00037 -0.00060 -0.00126 -0.00186 1.64505 A13 2.01739 0.00070 0.00268 0.00342 0.00605 2.02344 A14 2.11966 -0.00127 -0.00442 -0.00518 -0.00958 2.11008 A15 2.05013 0.00059 0.00247 0.00197 0.00440 2.05453 A16 1.73131 0.00035 -0.00182 0.00212 0.00032 1.73163 A17 1.73024 -0.00068 0.00150 -0.00251 -0.00110 1.72914 A18 1.74773 0.00033 -0.00009 0.00030 0.00023 1.74796 A19 2.10346 -0.00032 -0.00098 -0.00100 -0.00199 2.10147 A20 2.01219 0.00056 0.00203 0.00269 0.00472 2.01692 A21 2.07165 -0.00021 -0.00080 -0.00140 -0.00221 2.06943 A22 1.73441 -0.00007 -0.00086 0.00096 0.00011 1.73453 A23 1.74692 0.00029 -0.00102 0.00067 -0.00037 1.74655 A24 1.72800 -0.00027 0.00188 -0.00194 -0.00007 1.72793 A25 3.17875 0.00006 0.00003 0.00021 0.00024 3.17899 A26 3.17760 0.00023 0.00084 0.00076 0.00160 3.17920 A27 3.16270 0.00017 0.00019 0.00070 0.00089 3.16359 A28 3.16440 0.00014 0.00003 0.00061 0.00065 3.16505 A29 3.17587 -0.00009 0.00051 -0.00079 -0.00028 3.17559 A30 3.16992 0.00012 0.00108 0.00077 0.00185 3.17177 A31 3.15910 0.00005 0.00038 0.00034 0.00072 3.15982 A32 3.13959 0.00058 0.00080 0.00241 0.00321 3.14280 A33 3.14200 0.00035 0.00040 0.00149 0.00189 3.14389 A34 3.10780 -0.00007 -0.00008 -0.00029 -0.00037 3.10743 A35 3.16922 0.00016 0.00008 0.00068 0.00076 3.16998 D1 -0.41121 -0.00009 0.00814 0.00146 0.00962 -0.40159 D2 1.68384 -0.00004 0.00406 0.00327 0.00733 1.69116 D3 -2.44573 -0.00019 0.00206 0.00055 0.00259 -2.44315 D4 1.15344 0.00004 0.00862 0.00229 0.01093 1.16437 D5 -3.03470 0.00009 0.00453 0.00410 0.00864 -3.02607 D6 -0.88109 -0.00006 0.00253 0.00138 0.00390 -0.87719 D7 -1.96959 0.00009 0.00901 0.00265 0.01168 -1.95790 D8 0.12546 0.00014 0.00492 0.00447 0.00939 0.13485 D9 2.27907 -0.00002 0.00292 0.00174 0.00465 2.28372 D10 2.75650 0.00004 0.00921 0.00232 0.01155 2.76805 D11 -1.43164 0.00010 0.00513 0.00413 0.00926 -1.42238 D12 0.72198 -0.00006 0.00313 0.00141 0.00451 0.72649 D13 1.60934 0.00010 0.00451 0.00945 0.01396 1.62330 D14 -0.47087 -0.00006 0.00469 0.00640 0.01109 -0.45978 D15 -2.51521 0.00000 0.00099 0.00795 0.00894 -2.50626 D16 0.05356 0.00017 0.00491 0.01003 0.01493 0.06849 D17 -2.02665 0.00002 0.00509 0.00698 0.01206 -2.01458 D18 2.21220 0.00008 0.00139 0.00852 0.00991 2.22212 D19 -3.10575 0.00012 0.00474 0.00942 0.01415 -3.09160 D20 1.09723 -0.00004 0.00491 0.00637 0.01128 1.10851 D21 -0.94711 0.00002 0.00121 0.00792 0.00913 -0.93797 D22 -1.49966 0.00001 0.00495 0.00864 0.01358 -1.48607 D23 2.70332 -0.00015 0.00512 0.00559 0.01072 2.71404 D24 0.65898 -0.00009 0.00142 0.00714 0.00857 0.66755 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.044015 0.001800 NO RMS Displacement 0.011315 0.001200 NO Predicted change in Energy=-1.822610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012786 0.018323 -0.020769 2 6 0 -0.018500 -0.021793 1.990077 3 6 0 1.995171 0.036220 0.090827 4 6 0 -0.024862 2.074535 0.052248 5 6 0 0.036682 -2.038313 -0.056095 6 8 0 -0.005310 3.245512 0.123489 7 8 0 3.166014 0.042222 0.200009 8 8 0 0.022048 -0.042383 3.165158 9 8 0 0.092852 -3.210333 -0.051000 10 15 0 0.147041 0.155257 -2.525282 11 15 0 -2.524079 -0.083126 0.000546 12 17 0 -3.734032 1.798447 -0.052916 13 17 0 -3.436884 -1.053146 1.801399 14 17 0 -3.561902 -1.261530 -1.596119 15 17 0 2.050106 1.010387 -3.340121 16 17 0 0.012694 -1.687533 -3.787861 17 17 0 -1.316952 1.472042 -3.591897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011255 0.000000 3 C 2.011135 2.768643 0.000000 4 C 2.057544 2.854788 2.869974 0.000000 5 C 2.057534 2.873364 2.856739 4.114735 0.000000 6 O 3.230421 3.762925 3.781871 1.173305 5.287043 7 O 3.186547 3.653706 1.175938 3.786003 3.766555 8 O 3.186696 1.175961 3.653889 3.764805 3.789515 9 O 3.230525 3.787504 3.765507 5.287187 1.173376 10 P 2.513341 4.521860 3.205275 3.218204 3.304666 11 P 2.513432 3.199988 4.521727 3.302160 3.222338 12 Cl 4.125233 4.614355 5.995821 3.720917 5.379500 13 Cl 4.024027 3.575562 5.798276 4.948112 4.060358 14 Cl 4.088518 5.191671 5.950715 5.133916 3.990598 15 Cl 4.032097 5.809951 3.566990 4.116560 4.912563 16 Cl 4.135405 6.013338 4.684631 5.375965 3.748293 17 Cl 4.070270 5.922495 5.156956 3.913091 5.163024 6 7 8 9 10 6 O 0.000000 7 O 4.508239 0.000000 8 O 4.479146 4.322475 0.000000 9 O 6.458949 4.481790 4.514930 0.000000 10 P 4.072945 4.068684 5.695244 4.177584 0.000000 11 P 4.176020 5.694968 4.061920 4.078040 3.683954 12 Cl 4.003558 7.124530 5.277574 6.303406 4.886245 13 Cl 5.750612 6.882045 3.853011 4.532536 5.746732 14 Cl 5.993315 7.084540 6.082827 4.420685 4.077608 15 Cl 4.606204 3.836028 6.894925 5.697687 2.239836 16 Cl 6.295548 5.370157 7.145004 4.036022 2.237863 17 Cl 4.320844 6.043171 7.052957 6.037395 2.239389 11 12 13 14 15 11 P 0.000000 12 Cl 2.237668 0.000000 13 Cl 2.239916 3.414434 0.000000 14 Cl 2.239431 3.431408 3.406198 0.000000 15 Cl 5.768795 6.699478 7.797465 6.300618 0.000000 16 Cl 4.833360 6.335600 6.598626 4.214611 3.410321 17 Cl 4.096505 4.298046 6.321260 4.061447 3.407872 16 17 16 Cl 0.000000 17 Cl 3.433551 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 -0.000153 1.041239 -0.002887 2 6 0 1.385632 2.496309 0.083819 3 6 0 -1.377963 2.504067 -0.083123 4 6 0 -0.108378 1.066147 2.051657 5 6 0 0.106888 1.069411 -2.057442 6 8 0 -0.168801 1.120036 3.222166 7 8 0 -2.150770 3.389083 -0.131556 8 8 0 2.163459 3.376790 0.135034 9 8 0 0.164935 1.123023 -3.228155 10 15 0 -1.843707 -0.666781 -0.032193 11 15 0 1.839740 -0.670816 0.028774 12 17 0 2.525724 -1.560458 1.964006 13 17 0 3.813434 0.016521 -0.777035 14 17 0 1.591891 -2.532001 -1.191723 15 17 0 -3.848677 0.043799 0.669258 16 17 0 -2.462292 -1.657397 -1.941136 17 17 0 -1.622534 -2.460767 1.289758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2317345 0.1746095 0.1493889 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.4757829395 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= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12078. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -623.577053764 A.U. after 14 cycles Convg = 0.5276D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12078. 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 -0.000236017 0.000111848 -0.000246750 2 6 -0.000006014 -0.000502955 0.000524407 3 6 0.000579603 0.000238421 0.000024496 4 6 -0.000087387 0.000516397 0.000062622 5 6 0.000018010 -0.000505586 -0.000200987 6 8 0.000039196 -0.000426294 0.000020243 7 8 -0.000489573 -0.000190645 -0.000044772 8 8 -0.000022601 0.000275337 -0.000462289 9 8 0.000039905 0.000426104 0.000095352 10 15 0.000118932 -0.000310716 -0.000045689 11 15 0.000007697 0.000373490 0.000105981 12 17 0.000210492 -0.000195079 -0.000002129 13 17 -0.000089749 -0.000049424 -0.000086800 14 17 0.000039500 -0.000094122 0.000054447 15 17 -0.000108460 0.000112293 -0.000046816 16 17 -0.000054115 0.000139128 0.000346605 17 17 0.000040580 0.000081804 -0.000097920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579603 RMS 0.000247865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000626908 RMS 0.000187818 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 4 5 6 7 Trust test= 1.41D+00 RLast= 5.23D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00188 0.00233 0.03615 0.04685 0.04948 Eigenvalues --- 0.05510 0.09173 0.09261 0.09944 0.10263 Eigenvalues --- 0.11177 0.11296 0.11381 0.11549 0.11688 Eigenvalues --- 0.13301 0.13722 0.13821 0.14279 0.14525 Eigenvalues --- 0.15034 0.15461 0.15621 0.16308 0.17242 Eigenvalues --- 0.23986 0.24995 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25009 0.25010 0.25037 0.25200 Eigenvalues --- 0.25550 1.07620 1.08630 1.08748 1.15238 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=-9.80491710D-06. Quartic linear search produced a step of 0.67947. Iteration 1 RMS(Cart)= 0.01076442 RMS(Int)= 0.00004716 Iteration 2 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80072 0.00007 -0.00028 0.00050 0.00022 3.80094 R2 3.80049 0.00009 0.00016 0.00041 0.00057 3.80106 R3 3.88819 0.00009 -0.00103 0.00152 0.00050 3.88869 R4 3.88818 0.00008 -0.00086 0.00140 0.00054 3.88871 R5 4.74953 -0.00015 0.00078 -0.00197 -0.00118 4.74834 R6 4.74970 -0.00017 -0.00006 -0.00175 -0.00181 4.74789 R7 2.22224 -0.00047 -0.00003 -0.00034 -0.00037 2.22188 R8 2.22220 -0.00049 -0.00007 -0.00034 -0.00042 2.22178 R9 2.21723 -0.00042 -0.00034 -0.00006 -0.00039 2.21683 R10 2.21736 -0.00042 -0.00044 -0.00003 -0.00047 2.21689 R11 4.23268 -0.00003 0.00006 -0.00037 -0.00031 4.23237 R12 4.22895 -0.00031 0.00248 -0.00300 -0.00052 4.22843 R13 4.23183 0.00007 -0.00047 0.00074 0.00027 4.23210 R14 4.22858 -0.00028 0.00167 -0.00250 -0.00082 4.22776 R15 4.23283 -0.00001 -0.00037 0.00015 -0.00022 4.23260 R16 4.23191 -0.00001 0.00020 0.00004 0.00023 4.23215 A1 1.51831 0.00012 0.00041 0.00032 0.00072 1.51903 A2 1.55523 -0.00003 -0.00068 -0.00013 -0.00081 1.55442 A3 1.56809 -0.00001 0.00014 -0.00029 -0.00015 1.56794 A4 1.55867 0.00000 0.00076 -0.00012 0.00064 1.55931 A5 1.56579 0.00005 0.00090 0.00006 0.00096 1.56675 A6 1.55664 -0.00009 -0.00141 -0.00037 -0.00178 1.55486 A7 1.56212 0.00004 0.00013 -0.00006 0.00008 1.56219 A8 1.55208 0.00017 0.00093 0.00126 0.00219 1.55428 A9 1.60497 -0.00005 0.00033 -0.00037 -0.00004 1.60493 A10 1.60663 -0.00013 -0.00041 -0.00086 -0.00127 1.60536 A11 1.55462 0.00009 0.00016 0.00066 0.00082 1.55544 A12 1.64505 -0.00016 -0.00127 -0.00018 -0.00144 1.64361 A13 2.02344 0.00026 0.00411 0.00051 0.00461 2.02805 A14 2.11008 -0.00063 -0.00651 -0.00143 -0.00792 2.10217 A15 2.05453 0.00028 0.00299 0.00053 0.00350 2.05803 A16 1.73163 0.00026 0.00022 0.00126 0.00150 1.73313 A17 1.72914 -0.00033 -0.00075 -0.00124 -0.00202 1.72712 A18 1.74796 0.00019 0.00015 0.00045 0.00061 1.74857 A19 2.10147 -0.00019 -0.00135 -0.00018 -0.00154 2.09994 A20 2.01692 0.00032 0.00321 0.00086 0.00408 2.02099 A21 2.06943 -0.00012 -0.00150 -0.00063 -0.00214 2.06730 A22 1.73453 -0.00003 0.00008 0.00035 0.00043 1.73495 A23 1.74655 0.00020 -0.00025 0.00083 0.00057 1.74712 A24 1.72793 -0.00018 -0.00005 -0.00131 -0.00135 1.72658 A25 3.17899 0.00001 0.00016 -0.00008 0.00008 3.17907 A26 3.17920 0.00002 0.00109 -0.00024 0.00085 3.18005 A27 3.16359 0.00010 0.00060 0.00028 0.00088 3.16447 A28 3.16505 0.00013 0.00044 0.00050 0.00094 3.16599 A29 3.17559 -0.00014 -0.00019 -0.00113 -0.00132 3.17426 A30 3.17177 0.00000 0.00126 -0.00031 0.00095 3.17272 A31 3.15982 0.00004 0.00049 0.00029 0.00078 3.16060 A32 3.14280 0.00045 0.00218 0.00174 0.00392 3.14673 A33 3.14389 0.00032 0.00128 0.00131 0.00259 3.14648 A34 3.10743 -0.00008 -0.00025 -0.00035 -0.00060 3.10683 A35 3.16998 0.00017 0.00051 0.00075 0.00126 3.17124 D1 -0.40159 -0.00007 0.00654 -0.00356 0.00298 -0.39860 D2 1.69116 0.00000 0.00498 -0.00250 0.00247 1.69364 D3 -2.44315 -0.00005 0.00176 -0.00270 -0.00095 -2.44410 D4 1.16437 -0.00002 0.00743 -0.00352 0.00392 1.16829 D5 -3.02607 0.00004 0.00587 -0.00246 0.00341 -3.02266 D6 -0.87719 0.00000 0.00265 -0.00265 -0.00001 -0.87720 D7 -1.95790 0.00002 0.00794 -0.00320 0.00475 -1.95316 D8 0.13485 0.00008 0.00638 -0.00214 0.00423 0.13908 D9 2.28372 0.00003 0.00316 -0.00234 0.00081 2.28453 D10 2.76805 -0.00006 0.00785 -0.00379 0.00406 2.77211 D11 -1.42238 0.00001 0.00629 -0.00273 0.00355 -1.41883 D12 0.72649 -0.00004 0.00307 -0.00293 0.00013 0.72662 D13 1.62330 0.00008 0.00949 0.00632 0.01581 1.63911 D14 -0.45978 -0.00002 0.00754 0.00516 0.01270 -0.44708 D15 -2.50626 0.00007 0.00608 0.00676 0.01284 -2.49342 D16 0.06849 0.00010 0.01015 0.00645 0.01659 0.08509 D17 -2.01458 0.00001 0.00820 0.00529 0.01348 -2.00110 D18 2.22212 0.00009 0.00674 0.00689 0.01363 2.23574 D19 -3.09160 0.00006 0.00961 0.00603 0.01564 -3.07596 D20 1.10851 -0.00003 0.00767 0.00486 0.01253 1.12104 D21 -0.93797 0.00005 0.00621 0.00647 0.01268 -0.92530 D22 -1.48607 -0.00006 0.00923 0.00522 0.01444 -1.47163 D23 2.71404 -0.00015 0.00728 0.00405 0.01133 2.72537 D24 0.66755 -0.00007 0.00582 0.00566 0.01148 0.67903 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.048883 0.001800 NO RMS Displacement 0.010767 0.001200 NO Predicted change in Energy=-9.638849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012335 0.019465 -0.019914 2 6 0 -0.017703 -0.026976 1.990913 3 6 0 1.996029 0.036294 0.089941 4 6 0 -0.025667 2.075628 0.061237 5 6 0 0.040003 -2.037269 -0.061406 6 8 0 -0.005794 3.246068 0.137586 7 8 0 3.166678 0.039227 0.198937 8 8 0 0.022999 -0.047723 3.165791 9 8 0 0.098913 -3.208912 -0.058720 10 15 0 0.145092 0.160847 -2.523704 11 15 0 -2.522624 -0.083416 -0.000133 12 17 0 -3.730668 1.797982 -0.078784 13 17 0 -3.444862 -1.035361 1.805406 14 17 0 -3.553879 -1.279120 -1.588343 15 17 0 2.046424 1.009803 -3.348535 16 17 0 0.002085 -1.688647 -3.774990 17 17 0 -1.317390 1.476895 -3.593591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011371 0.000000 3 C 2.011436 2.769985 0.000000 4 C 2.057807 2.853885 2.871752 0.000000 5 C 2.057818 2.873433 2.854576 4.115248 0.000000 6 O 3.230451 3.761354 3.783148 1.173096 5.287281 7 O 3.186598 3.654565 1.175716 3.789058 3.762407 8 O 3.186610 1.175766 3.655237 3.761548 3.791224 9 O 3.230526 3.786728 3.761982 5.287368 1.173126 10 P 2.512715 4.521454 3.205093 3.221407 3.302373 11 P 2.512474 3.200324 4.521135 3.301519 3.223097 12 Cl 4.122207 4.626038 5.993919 3.718027 5.378421 13 Cl 4.028237 3.577243 5.804701 4.940776 4.078369 14 Cl 4.085196 5.184928 5.945454 5.140400 3.977727 15 Cl 4.037199 5.817666 3.573985 4.129901 4.910763 16 Cl 4.125342 6.000599 4.678560 5.374679 3.730105 17 Cl 4.074118 5.927689 5.159698 3.922345 5.164126 6 7 8 9 10 6 O 0.000000 7 O 4.511338 0.000000 8 O 4.474362 4.323482 0.000000 9 O 6.458813 4.475262 4.516232 0.000000 10 P 4.077232 4.069097 5.694626 4.175351 0.000000 11 P 4.175986 5.694105 4.062579 4.079781 3.680324 12 Cl 4.002307 7.123464 5.293762 6.303577 4.866145 13 Cl 5.739290 6.888247 3.853847 4.556054 5.749772 14 Cl 6.003754 7.078015 6.075540 4.405307 4.078086 15 Cl 4.622285 3.844677 6.902829 5.693263 2.239674 16 Cl 6.297597 5.365845 7.132147 4.016372 2.237587 17 Cl 4.332660 6.046241 7.057645 6.038047 2.239530 11 12 13 14 15 11 P 0.000000 12 Cl 2.237233 0.000000 13 Cl 2.239797 3.414628 0.000000 14 Cl 2.239555 3.431993 3.404238 0.000000 15 Cl 5.769153 6.684856 7.803847 6.300860 0.000000 16 Cl 4.816687 6.304916 6.591589 4.194522 3.412158 17 Cl 4.098792 4.275614 6.323506 4.076581 3.404920 16 17 16 Cl 0.000000 17 Cl 3.434324 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000082 1.042692 -0.001191 2 6 0 1.386220 2.497812 0.081630 3 6 0 -1.378904 2.504780 -0.082266 4 6 0 -0.103203 1.070682 2.053831 5 6 0 0.102382 1.070322 -2.056279 6 8 0 -0.161192 1.127391 3.224120 7 8 0 -2.151310 3.389694 -0.133496 8 8 0 2.163868 3.378116 0.134097 9 8 0 0.157656 1.125182 -3.226817 10 15 0 -1.841774 -0.666265 -0.028919 11 15 0 1.838098 -0.670006 0.028644 12 17 0 2.503885 -1.578529 1.961654 13 17 0 3.821031 0.014591 -0.756210 14 17 0 1.593423 -2.519160 -1.210861 15 17 0 -3.852285 0.035497 0.664996 16 17 0 -2.444473 -1.652687 -1.944780 17 17 0 -1.625077 -2.462866 1.290460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316066 0.1748028 0.1495330 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5539247297 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 7 forward-backward iterations SCF Done: E(RB+HF-LYP) = -623.577065695 A.U. after 14 cycles Convg = 0.4664D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12077. 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 -0.000102410 0.000082637 -0.000154830 2 6 0.000018513 -0.000327646 0.000173716 3 6 0.000124619 0.000246015 0.000077415 4 6 -0.000010347 0.000014484 -0.000016008 5 6 -0.000017202 0.000012830 -0.000164953 6 8 0.000012237 -0.000017985 0.000046024 7 8 -0.000075634 -0.000129305 -0.000059954 8 8 -0.000020186 0.000150448 -0.000108273 9 8 0.000038706 0.000001140 0.000089799 10 15 -0.000002668 -0.000375631 -0.000078221 11 15 -0.000041189 0.000289884 0.000005016 12 17 0.000101526 -0.000136905 0.000019850 13 17 -0.000032748 -0.000016499 -0.000017735 14 17 0.000028119 -0.000040457 0.000031272 15 17 -0.000033316 0.000047870 0.000042655 16 17 0.000010554 0.000168230 0.000139415 17 17 0.000001425 0.000030891 -0.000025188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375631 RMS 0.000115856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253769 RMS 0.000075881 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 4 5 6 7 8 Trust test= 1.24D+00 RLast= 5.04D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00173 0.00234 0.03576 0.04679 0.04933 Eigenvalues --- 0.05386 0.08741 0.09233 0.09788 0.10247 Eigenvalues --- 0.10986 0.11263 0.11382 0.11503 0.11556 Eigenvalues --- 0.11774 0.13722 0.13748 0.14266 0.14548 Eigenvalues --- 0.14855 0.15354 0.15487 0.16373 0.16803 Eigenvalues --- 0.23979 0.24797 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25003 0.25011 0.25035 0.25107 Eigenvalues --- 0.26274 1.07627 1.08422 1.08644 1.16961 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=-3.33878173D-06. Quartic linear search produced a step of 0.29342. Iteration 1 RMS(Cart)= 0.00544838 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80094 0.00007 0.00006 0.00050 0.00056 3.80150 R2 3.80106 0.00005 0.00017 0.00036 0.00052 3.80159 R3 3.88869 0.00000 0.00015 -0.00023 -0.00009 3.88861 R4 3.88871 -0.00001 0.00016 -0.00031 -0.00016 3.88856 R5 4.74834 -0.00009 -0.00035 -0.00093 -0.00127 4.74707 R6 4.74789 -0.00006 -0.00053 -0.00056 -0.00110 4.74679 R7 2.22188 -0.00011 -0.00011 -0.00009 -0.00020 2.22167 R8 2.22178 -0.00008 -0.00012 -0.00006 -0.00018 2.22160 R9 2.21683 -0.00001 -0.00012 -0.00002 -0.00014 2.21669 R10 2.21689 0.00000 -0.00014 0.00000 -0.00014 2.21675 R11 4.23237 -0.00003 -0.00009 0.00004 -0.00005 4.23232 R12 4.22843 -0.00022 -0.00015 -0.00177 -0.00192 4.22651 R13 4.23210 0.00003 0.00008 0.00051 0.00059 4.23268 R14 4.22776 -0.00017 -0.00024 -0.00136 -0.00160 4.22616 R15 4.23260 0.00001 -0.00007 0.00029 0.00023 4.23283 R16 4.23215 -0.00001 0.00007 0.00006 0.00013 4.23228 A1 1.51903 0.00003 0.00021 0.00009 0.00030 1.51933 A2 1.55442 0.00001 -0.00024 0.00012 -0.00012 1.55430 A3 1.56794 -0.00004 -0.00004 -0.00032 -0.00036 1.56758 A4 1.55931 -0.00002 0.00019 -0.00013 0.00006 1.55937 A5 1.56675 -0.00003 0.00028 -0.00028 0.00001 1.56676 A6 1.55486 0.00000 -0.00052 0.00011 -0.00042 1.55445 A7 1.56219 -0.00004 0.00002 -0.00019 -0.00016 1.56203 A8 1.55428 0.00011 0.00064 0.00074 0.00138 1.55566 A9 1.60493 -0.00005 -0.00001 -0.00038 -0.00039 1.60454 A10 1.60536 -0.00009 -0.00037 -0.00055 -0.00092 1.60443 A11 1.55544 0.00008 0.00024 0.00054 0.00078 1.55622 A12 1.64361 0.00001 -0.00042 0.00018 -0.00024 1.64337 A13 2.02805 -0.00009 0.00135 -0.00087 0.00048 2.02854 A14 2.10217 -0.00003 -0.00232 0.00074 -0.00158 2.10058 A15 2.05803 0.00006 0.00103 -0.00012 0.00090 2.05893 A16 1.73313 0.00009 0.00044 0.00057 0.00101 1.73414 A17 1.72712 -0.00002 -0.00059 -0.00050 -0.00110 1.72602 A18 1.74857 0.00000 0.00018 0.00017 0.00035 1.74891 A19 2.09994 -0.00002 -0.00045 0.00026 -0.00019 2.09975 A20 2.02099 0.00009 0.00120 -0.00001 0.00119 2.02218 A21 2.06730 -0.00007 -0.00063 -0.00024 -0.00087 2.06643 A22 1.73495 -0.00003 0.00012 0.00006 0.00018 1.73513 A23 1.74712 0.00008 0.00017 0.00050 0.00066 1.74778 A24 1.72658 -0.00005 -0.00040 -0.00063 -0.00103 1.72555 A25 3.17907 -0.00002 0.00002 -0.00010 -0.00007 3.17900 A26 3.18005 -0.00010 0.00025 -0.00051 -0.00026 3.17979 A27 3.16447 0.00003 0.00026 0.00005 0.00031 3.16478 A28 3.16599 0.00008 0.00028 0.00028 0.00056 3.16655 A29 3.17426 -0.00013 -0.00039 -0.00087 -0.00126 3.17300 A30 3.17272 -0.00008 0.00028 -0.00066 -0.00038 3.17234 A31 3.16060 0.00003 0.00023 0.00016 0.00039 3.16099 A32 3.14673 0.00025 0.00115 0.00083 0.00198 3.14870 A33 3.14648 0.00022 0.00076 0.00079 0.00155 3.14803 A34 3.10683 -0.00008 -0.00018 -0.00030 -0.00047 3.10636 A35 3.17124 0.00016 0.00037 0.00060 0.00097 3.17221 D1 -0.39860 -0.00001 0.00088 -0.00561 -0.00473 -0.40334 D2 1.69364 0.00001 0.00073 -0.00494 -0.00421 1.68942 D3 -2.44410 0.00004 -0.00028 -0.00406 -0.00434 -2.44844 D4 1.16829 -0.00004 0.00115 -0.00589 -0.00474 1.16355 D5 -3.02266 -0.00002 0.00100 -0.00522 -0.00421 -3.02687 D6 -0.87720 0.00001 0.00000 -0.00434 -0.00435 -0.88155 D7 -1.95316 -0.00001 0.00139 -0.00571 -0.00432 -1.95748 D8 0.13908 0.00001 0.00124 -0.00504 -0.00380 0.13528 D9 2.28453 0.00004 0.00024 -0.00417 -0.00393 2.28060 D10 2.77211 -0.00008 0.00119 -0.00622 -0.00502 2.76709 D11 -1.41883 -0.00006 0.00104 -0.00554 -0.00450 -1.42334 D12 0.72662 -0.00003 0.00004 -0.00467 -0.00463 0.72199 D13 1.63911 0.00005 0.00464 0.00233 0.00696 1.64607 D14 -0.44708 0.00003 0.00373 0.00202 0.00575 -0.44133 D15 -2.49342 0.00007 0.00377 0.00312 0.00689 -2.48653 D16 0.08509 0.00004 0.00487 0.00221 0.00708 0.09216 D17 -2.00110 0.00001 0.00396 0.00191 0.00586 -1.99524 D18 2.23574 0.00006 0.00400 0.00300 0.00700 2.24274 D19 -3.07596 0.00001 0.00459 0.00200 0.00659 -3.06937 D20 1.12104 -0.00001 0.00368 0.00170 0.00537 1.12641 D21 -0.92530 0.00003 0.00372 0.00279 0.00651 -0.91879 D22 -1.47163 -0.00007 0.00424 0.00149 0.00573 -1.46590 D23 2.72537 -0.00010 0.00333 0.00118 0.00451 2.72988 D24 0.67903 -0.00005 0.00337 0.00228 0.00565 0.68468 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.019994 0.001800 NO RMS Displacement 0.005448 0.001200 NO Predicted change in Energy=-2.272738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012450 0.019424 -0.020077 2 6 0 -0.017626 -0.030176 1.990972 3 6 0 1.996241 0.035315 0.089008 4 6 0 -0.024987 2.075407 0.064547 5 6 0 0.039895 -2.037175 -0.064048 6 8 0 -0.004287 3.245601 0.143271 7 8 0 3.166875 0.036321 0.197161 8 8 0 0.023039 -0.051032 3.165742 9 8 0 0.099484 -3.208709 -0.061939 10 15 0 0.144424 0.161467 -2.523188 11 15 0 -2.522238 -0.081521 -0.000322 12 17 0 -3.728097 1.799811 -0.089364 13 17 0 -3.447955 -1.024884 1.808088 14 17 0 -3.552313 -1.285409 -1.583205 15 17 0 2.041758 1.018371 -3.348931 16 17 0 0.008016 -1.689600 -3.771064 17 17 0 -1.322479 1.471576 -3.594958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011667 0.000000 3 C 2.011713 2.770815 0.000000 4 C 2.057761 2.853882 2.871922 0.000000 5 C 2.057735 2.873058 2.854107 4.115103 0.000000 6 O 3.230320 3.760969 3.782988 1.173022 5.287027 7 O 3.186783 3.655575 1.175620 3.789913 3.761066 8 O 3.186795 1.175658 3.656128 3.760513 3.791648 9 O 3.230345 3.785662 3.760873 5.287095 1.173051 10 P 2.512041 4.521131 3.204482 3.223078 3.300351 11 P 2.511895 3.200151 4.520871 3.300425 3.223844 12 Cl 4.120754 4.630793 5.992771 3.716539 5.377812 13 Cl 4.029325 3.576317 5.806765 4.936441 4.085917 14 Cl 4.083698 5.181155 5.943656 5.143170 3.972020 15 Cl 4.037194 5.818512 3.576017 4.128025 4.912664 16 Cl 4.122024 5.996282 4.672100 5.374781 3.723411 17 Cl 4.074886 5.929630 5.162204 3.929386 5.160884 6 7 8 9 10 6 O 0.000000 7 O 4.512057 0.000000 8 O 4.472568 4.324790 0.000000 9 O 6.458405 4.472834 4.516049 0.000000 10 P 4.079706 4.068313 5.694191 4.173470 0.000000 11 P 4.174977 5.693759 4.062428 4.081241 3.678992 12 Cl 4.001398 7.122684 5.300222 6.303681 4.858403 13 Cl 5.733019 6.890371 3.852196 4.566225 5.750875 14 Cl 6.008265 7.075603 6.071188 4.398744 4.079568 15 Cl 4.619776 3.847737 6.903609 5.696047 2.239646 16 Cl 6.299077 5.357611 7.127720 4.009197 2.236571 17 Cl 4.342712 6.049333 7.059449 6.034010 2.239840 11 12 13 14 15 11 P 0.000000 12 Cl 2.236388 0.000000 13 Cl 2.239918 3.414338 0.000000 14 Cl 2.239625 3.432352 3.402886 0.000000 15 Cl 5.766542 6.672829 7.804273 6.302286 0.000000 16 Cl 4.817323 6.299955 6.596401 4.198337 3.412830 17 Cl 4.095478 4.264261 6.320037 4.076797 3.403530 16 17 16 Cl 0.000000 17 Cl 3.434278 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 -0.000130 1.042624 -0.000776 2 6 0 1.386097 2.498193 0.079859 3 6 0 -1.380021 2.504269 -0.081302 4 6 0 -0.101162 1.071901 2.054295 5 6 0 0.100015 1.070241 -2.055887 6 8 0 -0.157859 1.129889 3.224510 7 8 0 -2.152969 3.388520 -0.133581 8 8 0 2.163597 3.378455 0.132803 9 8 0 0.154136 1.126162 -3.226354 10 15 0 -1.840945 -0.666457 -0.028852 11 15 0 1.837589 -0.669542 0.029097 12 17 0 2.495214 -1.585667 1.960334 13 17 0 3.824044 0.015592 -0.746673 14 17 0 1.596372 -2.512893 -1.219819 15 17 0 -3.849787 0.030925 0.674160 16 17 0 -2.446224 -1.644280 -1.947119 17 17 0 -1.621327 -2.468504 1.283123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316210 0.1748692 0.1496011 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6336896362 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12078. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577068833 A.U. after 13 cycles Convg = 0.5042D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12078. 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 0.000011451 0.000027381 -0.000006901 2 6 0.000019307 -0.000173038 -0.000042121 3 6 -0.000094503 0.000171391 0.000044363 4 6 0.000015217 -0.000133023 -0.000044259 5 6 -0.000015854 0.000137799 -0.000116755 6 8 0.000003376 0.000139658 0.000048800 7 8 0.000087592 -0.000077027 -0.000036032 8 8 -0.000009826 0.000069182 0.000053627 9 8 0.000027179 -0.000142453 0.000070457 10 15 -0.000064112 -0.000138988 -0.000028331 11 15 -0.000022993 0.000094762 0.000006196 12 17 -0.000000517 -0.000022396 0.000013256 13 17 -0.000011201 0.000012528 0.000011952 14 17 0.000020749 -0.000012858 -0.000008595 15 17 0.000017093 0.000005002 0.000045856 16 17 0.000022499 0.000051500 -0.000002442 17 17 -0.000005456 -0.000009421 -0.000009071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173038 RMS 0.000068304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154383 RMS 0.000053816 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 4 5 6 7 8 9 Trust test= 1.38D+00 RLast= 2.70D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00139 0.00211 0.03482 0.04850 0.04942 Eigenvalues --- 0.05387 0.08434 0.09227 0.09618 0.10232 Eigenvalues --- 0.10858 0.11094 0.11312 0.11399 0.11542 Eigenvalues --- 0.11708 0.13714 0.13722 0.14243 0.14458 Eigenvalues --- 0.14713 0.15456 0.15526 0.16425 0.17387 Eigenvalues --- 0.23976 0.24182 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25006 0.25022 0.25043 0.25272 Eigenvalues --- 0.26823 1.07624 1.08500 1.08645 1.25773 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=-1.24959822D-06. Quartic linear search produced a step of 0.59567. Iteration 1 RMS(Cart)= 0.00575043 RMS(Int)= 0.00001221 Iteration 2 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80150 0.00001 0.00033 -0.00004 0.00029 3.80179 R2 3.80159 -0.00001 0.00031 -0.00014 0.00017 3.80176 R3 3.88861 0.00001 -0.00005 0.00007 0.00002 3.88862 R4 3.88856 0.00001 -0.00009 0.00008 -0.00002 3.88854 R5 4.74707 -0.00001 -0.00076 0.00005 -0.00071 4.74636 R6 4.74679 0.00001 -0.00065 0.00026 -0.00039 4.74640 R7 2.22167 0.00005 -0.00012 0.00005 -0.00007 2.22160 R8 2.22160 0.00008 -0.00011 0.00008 -0.00003 2.22157 R9 2.21669 0.00014 -0.00008 0.00011 0.00002 2.21672 R10 2.21675 0.00014 -0.00008 0.00010 0.00002 2.21676 R11 4.23232 0.00000 -0.00003 0.00010 0.00007 4.23239 R12 4.22651 -0.00004 -0.00114 0.00000 -0.00115 4.22536 R13 4.23268 0.00000 0.00035 0.00000 0.00035 4.23303 R14 4.22616 -0.00002 -0.00095 0.00012 -0.00084 4.22533 R15 4.23283 0.00001 0.00014 0.00007 0.00020 4.23303 R16 4.23228 0.00000 0.00008 0.00007 0.00015 4.23243 A1 1.51933 0.00001 0.00018 0.00004 0.00021 1.51954 A2 1.55430 0.00002 -0.00007 0.00010 0.00002 1.55433 A3 1.56758 -0.00003 -0.00022 -0.00023 -0.00045 1.56713 A4 1.55937 0.00001 0.00004 0.00008 0.00011 1.55948 A5 1.56676 -0.00004 0.00000 -0.00026 -0.00025 1.56650 A6 1.55445 0.00001 -0.00025 0.00012 -0.00013 1.55432 A7 1.56203 -0.00007 -0.00010 -0.00028 -0.00038 1.56165 A8 1.55566 0.00006 0.00082 0.00029 0.00111 1.55677 A9 1.60454 -0.00003 -0.00023 -0.00015 -0.00038 1.60416 A10 1.60443 -0.00004 -0.00055 -0.00016 -0.00071 1.60372 A11 1.55622 0.00005 0.00046 0.00029 0.00075 1.55697 A12 1.64337 0.00004 -0.00014 0.00015 0.00000 1.64337 A13 2.02854 -0.00015 0.00029 -0.00090 -0.00061 2.02792 A14 2.10058 0.00011 -0.00094 0.00059 -0.00035 2.10024 A15 2.05893 0.00003 0.00054 0.00026 0.00080 2.05973 A16 1.73414 0.00002 0.00060 -0.00018 0.00042 1.73456 A17 1.72602 0.00006 -0.00066 0.00024 -0.00041 1.72561 A18 1.74891 -0.00006 0.00021 -0.00005 0.00016 1.74907 A19 2.09975 0.00004 -0.00011 0.00020 0.00009 2.09983 A20 2.02218 0.00002 0.00071 0.00001 0.00072 2.02290 A21 2.06643 -0.00007 -0.00052 -0.00028 -0.00079 2.06564 A22 1.73513 -0.00004 0.00011 -0.00021 -0.00010 1.73503 A23 1.74778 0.00002 0.00040 0.00007 0.00046 1.74825 A24 1.72555 0.00003 -0.00061 0.00022 -0.00039 1.72516 A25 3.17900 -0.00002 -0.00004 -0.00006 -0.00010 3.17890 A26 3.17979 -0.00009 -0.00015 -0.00032 -0.00047 3.17932 A27 3.16478 0.00000 0.00018 -0.00002 0.00017 3.16495 A28 3.16655 0.00004 0.00033 0.00011 0.00045 3.16700 A29 3.17300 -0.00007 -0.00075 -0.00040 -0.00115 3.17185 A30 3.17234 -0.00007 -0.00023 -0.00042 -0.00064 3.17170 A31 3.16099 0.00002 0.00023 0.00013 0.00037 3.16136 A32 3.14870 0.00012 0.00118 0.00033 0.00150 3.15021 A33 3.14803 0.00013 0.00092 0.00043 0.00135 3.14938 A34 3.10636 -0.00006 -0.00028 -0.00024 -0.00052 3.10584 A35 3.17221 0.00012 0.00058 0.00045 0.00103 3.17325 D1 -0.40334 0.00002 -0.00282 -0.00312 -0.00594 -0.40928 D2 1.68942 0.00000 -0.00251 -0.00372 -0.00623 1.68320 D3 -2.44844 0.00004 -0.00259 -0.00292 -0.00550 -2.45394 D4 1.16355 -0.00001 -0.00282 -0.00338 -0.00620 1.15735 D5 -3.02687 -0.00004 -0.00251 -0.00397 -0.00648 -3.03336 D6 -0.88155 0.00000 -0.00259 -0.00317 -0.00576 -0.88731 D7 -1.95748 0.00001 -0.00257 -0.00323 -0.00581 -1.96329 D8 0.13528 -0.00001 -0.00226 -0.00383 -0.00609 0.12919 D9 2.28060 0.00003 -0.00234 -0.00303 -0.00537 2.27524 D10 2.76709 -0.00004 -0.00299 -0.00351 -0.00651 2.76058 D11 -1.42334 -0.00006 -0.00268 -0.00411 -0.00679 -1.43013 D12 0.72199 -0.00002 -0.00276 -0.00331 -0.00607 0.71592 D13 1.64607 0.00003 0.00415 0.00185 0.00600 1.65207 D14 -0.44133 0.00004 0.00342 0.00197 0.00539 -0.43594 D15 -2.48653 0.00004 0.00410 0.00188 0.00598 -2.48056 D16 0.09216 0.00001 0.00422 0.00175 0.00597 0.09813 D17 -1.99524 0.00002 0.00349 0.00187 0.00536 -1.98988 D18 2.24274 0.00002 0.00417 0.00177 0.00594 2.24869 D19 -3.06937 0.00000 0.00393 0.00162 0.00554 -3.06382 D20 1.12641 0.00000 0.00320 0.00173 0.00493 1.13135 D21 -0.91879 0.00000 0.00388 0.00164 0.00552 -0.91327 D22 -1.46590 -0.00004 0.00341 0.00147 0.00488 -1.46102 D23 2.72988 -0.00004 0.00269 0.00159 0.00427 2.73415 D24 0.68468 -0.00003 0.00336 0.00149 0.00486 0.68954 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.020002 0.001800 NO RMS Displacement 0.005750 0.001200 NO Predicted change in Energy=-1.097741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012734 0.019072 -0.020281 2 6 0 -0.017326 -0.033289 1.990853 3 6 0 1.996110 0.034101 0.087796 4 6 0 -0.023972 2.074954 0.067118 5 6 0 0.039078 -2.037489 -0.066168 6 8 0 -0.002316 3.245006 0.147872 7 8 0 3.166838 0.033415 0.194742 8 8 0 0.023525 -0.054460 3.165572 9 8 0 0.098915 -3.209022 -0.064259 10 15 0 0.143865 0.161590 -2.523007 11 15 0 -2.522411 -0.079362 -0.000153 12 17 0 -3.726383 1.802219 -0.097902 13 17 0 -3.450560 -1.014365 1.811482 14 17 0 -3.552058 -1.290000 -1.578274 15 17 0 2.037156 1.028956 -3.347211 16 17 0 0.018370 -1.690362 -3.769628 17 17 0 -1.328796 1.463822 -3.596860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011821 0.000000 3 C 2.011805 2.771298 0.000000 4 C 2.057769 2.854031 2.871627 0.000000 5 C 2.057726 2.872514 2.853974 4.115086 0.000000 6 O 3.230330 3.760854 3.782489 1.173035 5.286992 7 O 3.186866 3.656414 1.175603 3.790177 3.760266 8 O 3.186908 1.175620 3.656725 3.759931 3.791674 9 O 3.230324 3.784478 3.760361 5.287038 1.173061 10 P 2.511666 4.520939 3.203647 3.224574 3.298937 11 P 2.511687 3.200262 4.520800 3.299666 3.224879 12 Cl 4.120295 4.635633 5.992299 3.716108 5.378017 13 Cl 4.030136 3.575161 5.808320 4.932362 4.092667 14 Cl 4.082625 5.178061 5.942322 5.145641 3.967550 15 Cl 4.036133 5.817576 3.576408 4.123106 4.915348 16 Cl 4.120768 5.994189 4.665292 5.375873 3.719750 17 Cl 4.075688 5.931596 5.164861 3.937103 5.157135 6 7 8 9 10 6 O 0.000000 7 O 4.512211 0.000000 8 O 4.471427 4.325965 0.000000 9 O 6.458307 4.471312 4.515390 0.000000 10 P 4.081963 4.067056 5.693952 4.172348 0.000000 11 P 4.174231 5.693703 4.062539 4.082919 3.678569 12 Cl 4.001339 7.122556 5.306537 6.304489 4.853001 13 Cl 5.727147 6.892144 3.850226 4.575335 5.752439 14 Cl 6.012198 7.073795 6.067571 4.393687 4.081603 15 Cl 4.613668 3.848729 6.902524 5.700439 2.239684 16 Cl 6.301198 5.347942 7.125531 4.005319 2.235965 17 Cl 4.353755 6.052523 7.061475 6.029353 2.240023 11 12 13 14 15 11 P 0.000000 12 Cl 2.235946 0.000000 13 Cl 2.240025 3.413938 0.000000 14 Cl 2.239706 3.432741 3.402458 0.000000 15 Cl 5.763749 6.661406 7.803992 6.304443 0.000000 16 Cl 4.822844 6.301021 6.606000 4.208358 3.413007 17 Cl 4.091751 4.255072 6.316126 4.074446 3.403097 16 17 16 Cl 0.000000 17 Cl 3.434178 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 -0.000319 1.042349 -0.000544 2 6 0 1.385507 2.498624 0.078016 3 6 0 -1.381292 2.503170 -0.079753 4 6 0 -0.099242 1.072431 2.054626 5 6 0 0.097745 1.070311 -2.055742 6 8 0 -0.154589 1.131354 3.224872 7 8 0 -2.155213 3.386521 -0.132475 8 8 0 2.162709 3.379091 0.131094 9 8 0 0.150886 1.127456 -3.226205 10 15 0 -1.840367 -0.667005 -0.028814 11 15 0 1.837746 -0.669145 0.029092 12 17 0 2.489286 -1.592108 1.958622 13 17 0 3.826917 0.017754 -0.738425 14 17 0 1.599722 -2.507448 -1.227997 15 17 0 -3.845832 0.027446 0.686752 16 17 0 -2.453476 -1.634580 -1.949084 17 17 0 -1.616261 -2.475710 1.273516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316398 0.1748814 0.1496230 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6626454927 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12079. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577070369 A.U. after 12 cycles Convg = 0.9091D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12079. 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 0.000063157 -0.000018454 0.000067640 2 6 0.000014347 -0.000030910 -0.000115288 3 6 -0.000140707 0.000071206 0.000012429 4 6 0.000018222 -0.000126047 -0.000045397 5 6 -0.000007288 0.000116607 -0.000064626 6 8 -0.000000505 0.000123581 0.000035572 7 8 0.000115655 -0.000024658 -0.000012884 8 8 -0.000001068 0.000001401 0.000099077 9 8 0.000010116 -0.000117436 0.000045524 10 15 -0.000081922 0.000032169 0.000002355 11 15 -0.000013734 -0.000027312 0.000019661 12 17 -0.000045961 0.000034330 0.000002210 13 17 0.000000718 0.000024605 0.000014863 14 17 0.000017477 0.000003961 -0.000023068 15 17 0.000035007 -0.000011659 0.000034831 16 17 0.000016167 -0.000020837 -0.000065998 17 17 0.000000319 -0.000030549 -0.000006901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140707 RMS 0.000056641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143726 RMS 0.000045214 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 4 5 6 7 8 9 10 Trust test= 1.40D+00 RLast= 2.85D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00099 0.00198 0.03593 0.04691 0.04941 Eigenvalues --- 0.05473 0.09037 0.09216 0.09508 0.10243 Eigenvalues --- 0.11090 0.11300 0.11394 0.11511 0.11567 Eigenvalues --- 0.11703 0.13687 0.13723 0.14149 0.14343 Eigenvalues --- 0.14739 0.15464 0.15631 0.16428 0.17386 Eigenvalues --- 0.22403 0.24031 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25001 0.25006 0.25034 0.25057 0.25350 Eigenvalues --- 0.26974 1.07617 1.08633 1.08828 1.20864 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=-6.77980260D-07. Quartic linear search produced a step of 0.54671. Iteration 1 RMS(Cart)= 0.00468217 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80179 -0.00002 0.00016 -0.00011 0.00005 3.80184 R2 3.80176 -0.00002 0.00009 -0.00015 -0.00005 3.80171 R3 3.88862 0.00000 0.00001 -0.00006 -0.00006 3.88857 R4 3.88854 0.00000 -0.00001 -0.00003 -0.00004 3.88849 R5 4.74636 0.00003 -0.00039 0.00035 -0.00003 4.74633 R6 4.74640 0.00004 -0.00021 0.00040 0.00018 4.74658 R7 2.22160 0.00010 -0.00004 0.00007 0.00003 2.22163 R8 2.22157 0.00011 -0.00002 0.00008 0.00006 2.22163 R9 2.21672 0.00013 0.00001 0.00007 0.00009 2.21680 R10 2.21676 0.00012 0.00001 0.00006 0.00008 2.21684 R11 4.23239 0.00001 0.00004 0.00006 0.00010 4.23249 R12 4.22536 0.00005 -0.00063 0.00036 -0.00027 4.22509 R13 4.23303 -0.00001 0.00019 -0.00019 0.00000 4.23303 R14 4.22533 0.00005 -0.00046 0.00034 -0.00011 4.22521 R15 4.23303 0.00000 0.00011 -0.00007 0.00004 4.23307 R16 4.23243 0.00001 0.00008 -0.00002 0.00006 4.23249 A1 1.51954 -0.00001 0.00012 -0.00002 0.00009 1.51964 A2 1.55433 0.00001 0.00001 0.00005 0.00006 1.55439 A3 1.56713 -0.00002 -0.00025 -0.00015 -0.00039 1.56674 A4 1.55948 0.00003 0.00006 0.00012 0.00018 1.55967 A5 1.56650 -0.00003 -0.00014 -0.00016 -0.00030 1.56620 A6 1.55432 0.00002 -0.00007 0.00010 0.00003 1.55435 A7 1.56165 -0.00006 -0.00021 -0.00022 -0.00043 1.56122 A8 1.55677 0.00001 0.00061 0.00002 0.00062 1.55739 A9 1.60416 -0.00001 -0.00021 -0.00004 -0.00025 1.60391 A10 1.60372 0.00000 -0.00039 0.00007 -0.00032 1.60340 A11 1.55697 0.00002 0.00041 0.00009 0.00050 1.55747 A12 1.64337 0.00003 0.00000 0.00011 0.00011 1.64348 A13 2.02792 -0.00014 -0.00034 -0.00077 -0.00110 2.02682 A14 2.10024 0.00012 -0.00019 0.00049 0.00030 2.10054 A15 2.05973 0.00004 0.00044 0.00033 0.00077 2.06050 A16 1.73456 -0.00001 0.00023 -0.00027 -0.00004 1.73452 A17 1.72561 0.00007 -0.00023 0.00033 0.00010 1.72571 A18 1.74907 -0.00009 0.00009 -0.00016 -0.00007 1.74900 A19 2.09983 0.00006 0.00005 0.00018 0.00022 2.10006 A20 2.02290 0.00000 0.00039 0.00002 0.00041 2.02331 A21 2.06564 -0.00007 -0.00043 -0.00026 -0.00069 2.06495 A22 1.73503 -0.00004 -0.00005 -0.00018 -0.00024 1.73479 A23 1.74825 0.00000 0.00025 -0.00008 0.00018 1.74842 A24 1.72516 0.00005 -0.00021 0.00036 0.00014 1.72530 A25 3.17890 -0.00001 -0.00005 -0.00003 -0.00008 3.17882 A26 3.17932 -0.00005 -0.00026 -0.00018 -0.00043 3.17889 A27 3.16495 -0.00001 0.00009 -0.00002 0.00007 3.16502 A28 3.16700 0.00001 0.00024 0.00000 0.00025 3.16725 A29 3.17185 -0.00002 -0.00063 -0.00008 -0.00071 3.17114 A30 3.17170 -0.00003 -0.00035 -0.00020 -0.00055 3.17114 A31 3.16136 0.00001 0.00020 0.00006 0.00026 3.16161 A32 3.15021 0.00001 0.00082 -0.00005 0.00077 3.15097 A33 3.14938 0.00004 0.00074 0.00012 0.00086 3.15024 A34 3.10584 -0.00004 -0.00029 -0.00016 -0.00045 3.10539 A35 3.17325 0.00008 0.00056 0.00030 0.00086 3.17411 D1 -0.40928 0.00003 -0.00325 -0.00137 -0.00462 -0.41390 D2 1.68320 -0.00001 -0.00340 -0.00206 -0.00547 1.67773 D3 -2.45394 0.00002 -0.00301 -0.00146 -0.00447 -2.45841 D4 1.15735 0.00000 -0.00339 -0.00153 -0.00492 1.15243 D5 -3.03336 -0.00003 -0.00355 -0.00222 -0.00577 -3.03912 D6 -0.88731 0.00000 -0.00315 -0.00162 -0.00477 -0.89208 D7 -1.96329 0.00001 -0.00317 -0.00147 -0.00464 -1.96793 D8 0.12919 -0.00002 -0.00333 -0.00216 -0.00549 0.12370 D9 2.27524 0.00001 -0.00293 -0.00155 -0.00448 2.27075 D10 2.76058 0.00000 -0.00356 -0.00157 -0.00512 2.75546 D11 -1.43013 -0.00004 -0.00371 -0.00226 -0.00597 -1.43610 D12 0.71592 -0.00001 -0.00332 -0.00165 -0.00497 0.71095 D13 1.65207 0.00002 0.00328 0.00133 0.00461 1.65668 D14 -0.43594 0.00002 0.00295 0.00142 0.00437 -0.43158 D15 -2.48056 0.00001 0.00327 0.00112 0.00438 -2.47617 D16 0.09813 0.00001 0.00326 0.00127 0.00453 0.10267 D17 -1.98988 0.00001 0.00293 0.00136 0.00429 -1.98559 D18 2.24869 0.00000 0.00325 0.00106 0.00431 2.25300 D19 -3.06382 0.00000 0.00303 0.00118 0.00421 -3.05961 D20 1.13135 0.00000 0.00270 0.00127 0.00397 1.13532 D21 -0.91327 -0.00001 0.00302 0.00097 0.00398 -0.90928 D22 -1.46102 0.00000 0.00267 0.00125 0.00392 -1.45709 D23 2.73415 0.00001 0.00234 0.00135 0.00368 2.73783 D24 0.68954 -0.00001 0.00266 0.00104 0.00370 0.69324 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.017800 0.001800 NO RMS Displacement 0.004682 0.001200 NO Predicted change in Energy=-5.841816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013052 0.018637 -0.020403 2 6 0 -0.016821 -0.035647 1.990706 3 6 0 1.995822 0.033066 0.086663 4 6 0 -0.023112 2.074417 0.068833 5 6 0 0.038124 -2.037890 -0.067474 6 8 0 -0.000686 3.244399 0.151025 7 8 0 3.166684 0.031280 0.192475 8 8 0 0.024402 -0.057292 3.165419 9 8 0 0.097921 -3.209465 -0.065492 10 15 0 0.143397 0.161738 -2.523087 11 15 0 -2.522900 -0.077790 0.000252 12 17 0 -3.725816 1.804033 -0.104241 13 17 0 -3.452477 -1.005774 1.814787 14 17 0 -3.552243 -1.293418 -1.574273 15 17 0 2.033992 1.037538 -3.344699 16 17 0 0.027790 -1.690456 -3.770051 17 17 0 -1.333727 1.457412 -3.598746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011845 0.000000 3 C 2.011777 2.771432 0.000000 4 C 2.057740 2.854121 2.871154 0.000000 5 C 2.057703 2.871951 2.853979 4.115021 0.000000 6 O 3.230338 3.760770 3.781911 1.173080 5.286949 7 O 3.186879 3.656887 1.175635 3.790052 3.759911 8 O 3.186947 1.175635 3.656965 3.759692 3.791379 9 O 3.230324 3.783416 3.760211 5.286975 1.173101 10 P 2.511649 4.520946 3.202941 3.225541 3.298406 11 P 2.511784 3.200643 4.520908 3.299339 3.225744 12 Cl 4.120593 4.640029 5.992488 3.716595 5.378566 13 Cl 4.030755 3.574329 5.809437 4.929146 4.097861 14 Cl 4.081895 5.175931 5.941321 5.147511 3.964267 15 Cl 4.034785 5.815849 3.575565 4.118130 4.917515 16 Cl 4.120986 5.993888 4.660249 5.377163 3.718856 17 Cl 4.076615 5.933417 5.166904 3.943290 5.154512 6 7 8 9 10 6 O 0.000000 7 O 4.511994 0.000000 8 O 4.470835 4.326682 0.000000 9 O 6.458248 4.470602 4.514464 0.000000 10 P 4.083434 4.065902 5.693964 4.172152 0.000000 11 P 4.173876 5.693875 4.062936 4.084166 3.678825 12 Cl 4.002051 7.123009 5.312189 6.305365 4.849614 13 Cl 5.722494 6.893524 3.848703 4.582252 5.754176 14 Cl 6.015147 7.072496 6.065069 4.389915 4.083562 15 Cl 4.607628 3.848005 6.900633 5.704262 2.239737 16 Cl 6.303050 5.340285 7.125164 4.004505 2.235823 17 Cl 4.362465 6.054825 7.063481 6.026047 2.240024 11 12 13 14 15 11 P 0.000000 12 Cl 2.235886 0.000000 13 Cl 2.240046 3.413561 0.000000 14 Cl 2.239737 3.432976 3.402707 0.000000 15 Cl 5.761763 6.653080 7.803638 6.306646 0.000000 16 Cl 4.829274 6.303901 6.616000 4.218496 3.412876 17 Cl 4.089470 4.248976 6.313693 4.072759 3.403287 16 17 16 Cl 0.000000 17 Cl 3.433969 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 -0.000370 1.042078 -0.000430 2 6 0 1.384800 2.499084 0.076765 3 6 0 -1.382288 2.502039 -0.078305 4 6 0 -0.097841 1.072462 2.054776 5 6 0 0.096293 1.070588 -2.055663 6 8 0 -0.152171 1.131909 3.225089 7 8 0 -2.157165 3.384594 -0.131025 8 8 0 2.161649 3.379889 0.129739 9 8 0 0.148913 1.128807 -3.226137 10 15 0 -1.840063 -0.667632 -0.028695 11 15 0 1.838312 -0.668903 0.028795 12 17 0 2.485577 -1.597642 1.956923 13 17 0 3.829436 0.020031 -0.731864 14 17 0 1.602597 -2.503241 -1.234560 15 17 0 -3.842230 0.025767 0.697214 16 17 0 -2.461360 -1.627040 -1.950265 17 17 0 -1.612478 -2.481751 1.265479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316512 0.1748612 0.1496086 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6540936919 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12078. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577071183 A.U. after 12 cycles Convg = 0.7750D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12078. 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 0.000063032 -0.000038383 0.000076285 2 6 0.000006990 0.000056661 -0.000083286 3 6 -0.000079070 -0.000011819 -0.000009145 4 6 0.000008514 -0.000043355 -0.000030746 5 6 0.000000800 0.000031600 -0.000025836 6 8 -0.000001273 0.000045981 0.000018275 7 8 0.000057841 0.000012179 0.000002763 8 8 0.000003578 -0.000036643 0.000059281 9 8 -0.000003062 -0.000038425 0.000023038 10 15 -0.000064506 0.000091730 0.000016546 11 15 -0.000003275 -0.000058916 0.000028699 12 17 -0.000043636 0.000040052 -0.000005809 13 17 0.000002206 0.000019369 0.000006963 14 17 0.000013341 0.000005490 -0.000022058 15 17 0.000030486 -0.000006311 0.000017895 16 17 0.000003368 -0.000040738 -0.000062325 17 17 0.000004667 -0.000028473 -0.000010540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091730 RMS 0.000038335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090825 RMS 0.000029612 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 4 5 6 7 8 9 10 11 Trust test= 1.39D+00 RLast= 2.29D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00076 0.00200 0.03635 0.04442 0.04837 Eigenvalues --- 0.05417 0.09099 0.09273 0.09489 0.10239 Eigenvalues --- 0.11120 0.11275 0.11385 0.11540 0.11675 Eigenvalues --- 0.12432 0.12916 0.13725 0.13798 0.14294 Eigenvalues --- 0.14606 0.15472 0.15716 0.16318 0.16718 Eigenvalues --- 0.19511 0.24025 0.24958 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25006 0.25008 0.25046 0.25168 Eigenvalues --- 0.27504 1.07627 1.08634 1.08742 1.17135 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=-3.27989209D-07. Quartic linear search produced a step of 0.57211. Iteration 1 RMS(Cart)= 0.00306305 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80184 -0.00002 0.00003 -0.00017 -0.00014 3.80170 R2 3.80171 -0.00002 -0.00003 -0.00013 -0.00016 3.80154 R3 3.88857 0.00000 -0.00003 0.00001 -0.00002 3.88854 R4 3.88849 0.00001 -0.00002 0.00004 0.00002 3.88851 R5 4.74633 0.00004 -0.00002 0.00039 0.00037 4.74670 R6 4.74658 0.00003 0.00011 0.00030 0.00040 4.74699 R7 2.22163 0.00006 0.00002 0.00005 0.00007 2.22170 R8 2.22163 0.00006 0.00003 0.00005 0.00008 2.22171 R9 2.21680 0.00005 0.00005 0.00004 0.00008 2.21688 R10 2.21684 0.00004 0.00004 0.00003 0.00007 2.21691 R11 4.23249 0.00002 0.00006 0.00007 0.00012 4.23261 R12 4.22509 0.00007 -0.00015 0.00051 0.00036 4.22545 R13 4.23303 -0.00001 0.00000 -0.00019 -0.00019 4.23284 R14 4.22521 0.00006 -0.00006 0.00042 0.00035 4.22557 R15 4.23307 0.00000 0.00002 -0.00010 -0.00007 4.23300 R16 4.23249 0.00001 0.00003 -0.00001 0.00002 4.23251 A1 1.51964 -0.00001 0.00005 -0.00004 0.00001 1.51965 A2 1.55439 0.00000 0.00004 0.00000 0.00004 1.55443 A3 1.56674 -0.00001 -0.00022 -0.00002 -0.00025 1.56650 A4 1.55967 0.00004 0.00011 0.00014 0.00024 1.55991 A5 1.56620 -0.00001 -0.00017 -0.00002 -0.00019 1.56602 A6 1.55435 0.00001 0.00002 0.00004 0.00006 1.55440 A7 1.56122 -0.00003 -0.00024 -0.00009 -0.00033 1.56089 A8 1.55739 -0.00002 0.00036 -0.00018 0.00018 1.55757 A9 1.60391 0.00001 -0.00014 0.00006 -0.00008 1.60383 A10 1.60340 0.00002 -0.00018 0.00021 0.00002 1.60342 A11 1.55747 0.00000 0.00029 -0.00008 0.00021 1.55767 A12 1.64348 0.00001 0.00007 0.00000 0.00006 1.64355 A13 2.02682 -0.00009 -0.00063 -0.00036 -0.00099 2.02583 A14 2.10054 0.00007 0.00017 0.00019 0.00036 2.10090 A15 2.06050 0.00005 0.00044 0.00028 0.00072 2.06122 A16 1.73452 0.00000 -0.00003 -0.00021 -0.00024 1.73428 A17 1.72571 0.00003 0.00006 0.00025 0.00031 1.72603 A18 1.74900 -0.00007 -0.00004 -0.00018 -0.00022 1.74877 A19 2.10006 0.00004 0.00013 0.00008 0.00021 2.10027 A20 2.02331 0.00000 0.00024 0.00007 0.00030 2.02361 A21 2.06495 -0.00006 -0.00040 -0.00020 -0.00059 2.06435 A22 1.73479 -0.00003 -0.00014 -0.00009 -0.00023 1.73457 A23 1.74842 0.00000 0.00010 -0.00015 -0.00004 1.74838 A24 1.72530 0.00004 0.00008 0.00032 0.00040 1.72570 A25 3.17882 0.00000 -0.00005 0.00001 -0.00004 3.17878 A26 3.17889 -0.00001 -0.00025 0.00002 -0.00023 3.17866 A27 3.16502 0.00000 0.00004 -0.00002 0.00001 3.16503 A28 3.16725 -0.00001 0.00014 -0.00008 0.00006 3.16731 A29 3.17114 0.00002 -0.00041 0.00018 -0.00022 3.17092 A30 3.17114 0.00000 -0.00032 0.00004 -0.00028 3.17086 A31 3.16161 0.00000 0.00015 -0.00003 0.00012 3.16173 A32 3.15097 -0.00006 0.00044 -0.00033 0.00011 3.15108 A33 3.15024 -0.00002 0.00049 -0.00017 0.00032 3.15055 A34 3.10539 -0.00002 -0.00026 -0.00006 -0.00032 3.10507 A35 3.17411 0.00004 0.00049 0.00009 0.00058 3.17469 D1 -0.41390 0.00002 -0.00264 0.00011 -0.00254 -0.41644 D2 1.67773 -0.00001 -0.00313 -0.00038 -0.00350 1.67422 D3 -2.45841 0.00000 -0.00256 -0.00017 -0.00273 -2.46114 D4 1.15243 0.00001 -0.00282 0.00009 -0.00272 1.14971 D5 -3.03912 -0.00002 -0.00330 -0.00039 -0.00369 -3.04281 D6 -0.89208 0.00000 -0.00273 -0.00019 -0.00291 -0.89499 D7 -1.96793 0.00001 -0.00265 0.00007 -0.00259 -1.97051 D8 0.12370 -0.00002 -0.00314 -0.00041 -0.00355 0.12015 D9 2.27075 0.00000 -0.00257 -0.00021 -0.00278 2.26797 D10 2.75546 0.00001 -0.00293 0.00014 -0.00280 2.75266 D11 -1.43610 -0.00001 -0.00342 -0.00035 -0.00376 -1.43986 D12 0.71095 0.00000 -0.00284 -0.00014 -0.00299 0.70796 D13 1.65668 0.00001 0.00264 0.00062 0.00325 1.65993 D14 -0.43158 0.00001 0.00250 0.00061 0.00311 -0.42846 D15 -2.47617 -0.00001 0.00251 0.00027 0.00278 -2.47340 D16 0.10267 0.00000 0.00259 0.00062 0.00321 0.10588 D17 -1.98559 0.00000 0.00246 0.00061 0.00307 -1.98252 D18 2.25300 -0.00001 0.00247 0.00027 0.00273 2.25573 D19 -3.05961 0.00000 0.00241 0.00059 0.00300 -3.05661 D20 1.13532 0.00000 0.00227 0.00059 0.00286 1.13817 D21 -0.90928 -0.00002 0.00228 0.00025 0.00253 -0.90676 D22 -1.45709 0.00002 0.00224 0.00079 0.00304 -1.45406 D23 2.73783 0.00002 0.00211 0.00079 0.00289 2.74073 D24 0.69324 0.00001 0.00212 0.00045 0.00256 0.69580 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011217 0.001800 NO RMS Displacement 0.003063 0.001200 NO Predicted change in Energy=-3.258171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013272 0.018282 -0.020378 2 6 0 -0.016214 -0.037067 1.990629 3 6 0 1.995563 0.032321 0.085835 4 6 0 -0.022566 2.074009 0.069879 5 6 0 0.037399 -2.038253 -0.068053 6 8 0 0.000330 3.243966 0.152929 7 8 0 3.166538 0.030025 0.190867 8 8 0 0.025452 -0.059260 3.165352 9 8 0 0.097001 -3.209875 -0.065903 10 15 0 0.142979 0.162138 -2.523229 11 15 0 -2.523371 -0.077036 0.000683 12 17 0 -3.725997 1.804910 -0.108834 13 17 0 -3.453828 -0.999838 1.817360 14 17 0 -3.552177 -1.296080 -1.571564 15 17 0 2.032382 1.042785 -3.342581 16 17 0 0.033681 -1.690022 -3.771150 17 17 0 -1.336599 1.453781 -3.600150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011771 0.000000 3 C 2.011690 2.771336 0.000000 4 C 2.057729 2.854113 2.870817 0.000000 5 C 2.057711 2.871548 2.854009 4.115011 0.000000 6 O 3.230366 3.760664 3.781550 1.173125 5.286969 7 O 3.186840 3.656987 1.175677 3.789840 3.759830 8 O 3.186909 1.175671 3.656932 3.759667 3.790971 9 O 3.230360 3.782704 3.760239 5.286980 1.173139 10 P 2.511846 4.521055 3.202521 3.225967 3.298600 11 P 2.511997 3.201144 4.521060 3.299365 3.226242 12 Cl 4.121188 4.643610 5.993015 3.717494 5.379099 13 Cl 4.031288 3.574093 5.810284 4.927047 4.101433 14 Cl 4.081370 5.174686 5.940459 5.148786 3.961871 15 Cl 4.033774 5.814288 3.574413 4.114743 4.918870 16 Cl 4.121747 5.994401 4.657444 5.378160 3.719436 17 Cl 4.077575 5.934884 5.168205 3.947212 5.153434 6 7 8 9 10 6 O 0.000000 7 O 4.511733 0.000000 8 O 4.470640 4.326887 0.000000 9 O 6.458274 4.470451 4.513591 0.000000 10 P 4.084095 4.065178 5.694101 4.172654 0.000000 11 P 4.173883 5.694093 4.063489 4.084785 3.679234 12 Cl 4.003114 7.123698 5.316841 6.305967 4.847369 13 Cl 5.719390 6.894588 3.848008 4.586865 5.755687 14 Cl 6.017160 7.071481 6.063624 4.387041 4.084881 15 Cl 4.603588 3.846718 6.898946 5.706788 2.239803 16 Cl 6.304265 5.335816 7.125624 4.005348 2.236013 17 Cl 4.367808 6.056164 7.065160 6.024599 2.239922 11 12 13 14 15 11 P 0.000000 12 Cl 2.236073 0.000000 13 Cl 2.240007 3.413343 0.000000 14 Cl 2.239749 3.433065 3.403269 0.000000 15 Cl 5.760755 6.648074 7.803576 6.308256 0.000000 16 Cl 4.833939 6.305735 6.623483 4.225133 3.412728 17 Cl 4.088744 4.245210 6.312870 4.072553 3.403717 16 17 16 Cl 0.000000 17 Cl 3.433716 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 -0.000281 1.041977 -0.000355 2 6 0 1.384227 2.499537 0.076313 3 6 0 -1.382843 2.501253 -0.077376 4 6 0 -0.097076 1.072299 2.054872 5 6 0 0.095804 1.071031 -2.055616 6 8 0 -0.150859 1.131935 3.225245 7 8 0 -2.158368 3.383307 -0.129895 8 8 0 2.160761 3.380680 0.129089 9 8 0 0.148378 1.129995 -3.226092 10 15 0 -1.839897 -0.668108 -0.028496 11 15 0 1.838896 -0.668791 0.028440 12 17 0 2.483058 -1.602175 1.955581 13 17 0 3.831465 0.021644 -0.726940 14 17 0 1.604427 -2.500263 -1.239318 15 17 0 -3.839903 0.025438 0.703411 16 17 0 -2.466849 -1.622674 -1.950862 17 17 0 -1.610620 -2.485592 1.260470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316456 0.1748369 0.1495816 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6259109283 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= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12078. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577071602 A.U. after 12 cycles Convg = 0.6459D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12078. 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 0.000031795 -0.000032916 0.000037974 2 6 0.000001087 0.000081515 -0.000008912 3 6 0.000011206 -0.000054119 -0.000015146 4 6 -0.000001873 0.000037880 -0.000011855 5 6 0.000004335 -0.000044255 -0.000003510 6 8 -0.000001355 -0.000033833 0.000003767 7 8 -0.000015648 0.000027932 0.000008318 8 8 0.000003968 -0.000044925 -0.000004532 9 8 -0.000009331 0.000038039 0.000007134 10 15 -0.000030644 0.000061142 0.000010787 11 15 0.000000219 -0.000028669 0.000026487 12 17 -0.000015667 0.000013285 -0.000007111 13 17 -0.000000337 0.000007327 -0.000004527 14 17 0.000009797 -0.000000170 -0.000009869 15 17 0.000011543 0.000005913 0.000006035 16 17 -0.000005693 -0.000020348 -0.000023489 17 17 0.000006598 -0.000013797 -0.000011552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081515 RMS 0.000024906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075110 RMS 0.000018827 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 4 5 6 7 8 9 10 11 12 Trust test= 1.28D+00 RLast= 1.49D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00066 0.00204 0.03513 0.04299 0.04890 Eigenvalues --- 0.05362 0.08449 0.09243 0.09576 0.10266 Eigenvalues --- 0.10681 0.11183 0.11304 0.11391 0.11538 Eigenvalues --- 0.11730 0.13277 0.13723 0.13907 0.14307 Eigenvalues --- 0.14540 0.15490 0.15619 0.16204 0.16771 Eigenvalues --- 0.18360 0.24024 0.24709 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25007 0.25015 0.25053 0.25205 Eigenvalues --- 0.28210 1.07639 1.08638 1.08659 1.27854 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=-1.22312023D-07. Quartic linear search produced a step of 0.52345. Iteration 1 RMS(Cart)= 0.00207787 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80170 -0.00001 -0.00007 -0.00006 -0.00013 3.80156 R2 3.80154 0.00000 -0.00009 0.00000 -0.00009 3.80145 R3 3.88854 0.00000 -0.00001 0.00001 0.00000 3.88855 R4 3.88851 0.00001 0.00001 0.00002 0.00003 3.88854 R5 4.74670 0.00002 0.00020 0.00013 0.00033 4.74703 R6 4.74699 0.00001 0.00021 0.00001 0.00022 4.74720 R7 2.22170 0.00000 0.00004 -0.00001 0.00003 2.22173 R8 2.22171 -0.00001 0.00004 -0.00002 0.00003 2.22173 R9 2.21688 -0.00003 0.00004 -0.00003 0.00002 2.21690 R10 2.21691 -0.00004 0.00004 -0.00003 0.00001 2.21692 R11 4.23261 0.00001 0.00007 0.00002 0.00009 4.23270 R12 4.22545 0.00003 0.00019 0.00015 0.00033 4.22579 R13 4.23284 -0.00001 -0.00010 -0.00007 -0.00017 4.23267 R14 4.22557 0.00002 0.00019 0.00008 0.00027 4.22583 R15 4.23300 -0.00001 -0.00004 -0.00007 -0.00011 4.23289 R16 4.23251 0.00000 0.00001 0.00000 0.00001 4.23252 A1 1.51965 0.00000 0.00001 -0.00002 -0.00001 1.51964 A2 1.55443 0.00000 0.00002 -0.00003 -0.00001 1.55442 A3 1.56650 0.00000 -0.00013 0.00001 -0.00012 1.56637 A4 1.55991 0.00003 0.00013 0.00010 0.00022 1.56013 A5 1.56602 0.00001 -0.00010 0.00007 -0.00003 1.56599 A6 1.55440 0.00000 0.00003 -0.00002 0.00001 1.55441 A7 1.56089 0.00000 -0.00017 0.00001 -0.00017 1.56072 A8 1.55757 -0.00002 0.00009 -0.00012 -0.00003 1.55754 A9 1.60383 0.00001 -0.00004 0.00004 0.00000 1.60383 A10 1.60342 0.00002 0.00001 0.00015 0.00016 1.60358 A11 1.55767 -0.00001 0.00011 -0.00009 0.00001 1.55769 A12 1.64355 -0.00002 0.00003 -0.00008 -0.00005 1.64350 A13 2.02583 -0.00004 -0.00052 -0.00006 -0.00058 2.02525 A14 2.10090 0.00001 0.00019 -0.00007 0.00012 2.10102 A15 2.06122 0.00004 0.00038 0.00019 0.00057 2.06179 A16 1.73428 0.00001 -0.00012 0.00003 -0.00010 1.73418 A17 1.72603 0.00000 0.00016 -0.00001 0.00016 1.72618 A18 1.74877 -0.00004 -0.00012 -0.00010 -0.00021 1.74856 A19 2.10027 0.00002 0.00011 0.00003 0.00014 2.10041 A20 2.02361 0.00001 0.00016 0.00015 0.00031 2.02392 A21 2.06435 -0.00004 -0.00031 -0.00020 -0.00051 2.06385 A22 1.73457 -0.00001 -0.00012 0.00002 -0.00010 1.73446 A23 1.74838 0.00001 -0.00002 -0.00005 -0.00007 1.74831 A24 1.72570 0.00002 0.00021 0.00006 0.00027 1.72597 A25 3.17878 0.00001 -0.00002 0.00002 0.00000 3.17878 A26 3.17866 0.00002 -0.00012 0.00009 -0.00004 3.17862 A27 3.16503 0.00000 0.00001 0.00000 0.00001 3.16504 A28 3.16731 -0.00002 0.00003 -0.00006 -0.00003 3.16727 A29 3.17092 0.00002 -0.00012 0.00016 0.00004 3.17096 A30 3.17086 0.00001 -0.00015 0.00011 -0.00003 3.17083 A31 3.16173 -0.00001 0.00006 -0.00005 0.00001 3.16174 A32 3.15108 -0.00008 0.00006 -0.00027 -0.00021 3.15088 A33 3.15055 -0.00005 0.00017 -0.00018 -0.00001 3.15054 A34 3.10507 -0.00001 -0.00017 -0.00003 -0.00020 3.10488 A35 3.17469 0.00001 0.00030 0.00004 0.00034 3.17503 D1 -0.41644 0.00000 -0.00133 -0.00016 -0.00149 -0.41793 D2 1.67422 -0.00001 -0.00183 -0.00024 -0.00208 1.67214 D3 -2.46114 -0.00001 -0.00143 -0.00026 -0.00169 -2.46283 D4 1.14971 0.00000 -0.00143 -0.00009 -0.00152 1.14819 D5 -3.04281 0.00000 -0.00193 -0.00017 -0.00210 -3.04492 D6 -0.89499 0.00000 -0.00153 -0.00019 -0.00171 -0.89671 D7 -1.97051 0.00000 -0.00135 -0.00014 -0.00150 -1.97201 D8 0.12015 -0.00001 -0.00186 -0.00022 -0.00208 0.11807 D9 2.26797 -0.00001 -0.00145 -0.00024 -0.00169 2.26628 D10 2.75266 0.00001 -0.00146 -0.00006 -0.00152 2.75114 D11 -1.43986 0.00000 -0.00197 -0.00014 -0.00211 -1.44196 D12 0.70796 0.00001 -0.00156 -0.00015 -0.00172 0.70625 D13 1.65993 0.00000 0.00170 0.00085 0.00256 1.66249 D14 -0.42846 -0.00001 0.00163 0.00065 0.00228 -0.42618 D15 -2.47340 -0.00001 0.00145 0.00060 0.00206 -2.47134 D16 0.10588 0.00001 0.00168 0.00088 0.00256 0.10844 D17 -1.98252 0.00000 0.00160 0.00068 0.00229 -1.98024 D18 2.25573 -0.00001 0.00143 0.00063 0.00206 2.25779 D19 -3.05661 0.00000 0.00157 0.00086 0.00243 -3.05418 D20 1.13817 -0.00001 0.00150 0.00066 0.00215 1.14033 D21 -0.90676 -0.00001 0.00132 0.00061 0.00193 -0.90483 D22 -1.45406 0.00003 0.00159 0.00100 0.00259 -1.45147 D23 2.74073 0.00002 0.00151 0.00080 0.00232 2.74304 D24 0.69580 0.00001 0.00134 0.00075 0.00209 0.69789 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008003 0.001800 NO RMS Displacement 0.002078 0.001200 NO Predicted change in Energy=-1.325529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013354 0.018037 -0.020286 2 6 0 -0.015686 -0.037899 1.990635 3 6 0 1.995468 0.031664 0.085329 4 6 0 -0.022174 2.073740 0.070603 5 6 0 0.036879 -2.038515 -0.068325 6 8 0 0.001011 3.243663 0.154181 7 8 0 3.166491 0.029125 0.189970 8 8 0 0.026345 -0.060632 3.165351 9 8 0 0.096206 -3.210155 -0.066077 10 15 0 0.142604 0.162705 -2.523282 11 15 0 -2.523587 -0.076723 0.000965 12 17 0 -3.726172 1.805166 -0.112797 13 17 0 -3.454841 -0.995603 1.819148 14 17 0 -3.551658 -1.298594 -1.569574 15 17 0 2.031316 1.046173 -3.341319 16 17 0 0.036780 -1.689397 -3.771905 17 17 0 -1.338328 1.452033 -3.600926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011700 0.000000 3 C 2.011643 2.771240 0.000000 4 C 2.057730 2.854047 2.870744 0.000000 5 C 2.057727 2.871332 2.854001 4.115025 0.000000 6 O 3.230373 3.760517 3.781473 1.173134 5.286985 7 O 3.186808 3.656930 1.175691 3.789760 3.759830 8 O 3.186855 1.175687 3.656843 3.759703 3.790619 9 O 3.230376 3.782300 3.760254 5.286988 1.173143 10 P 2.512019 4.521144 3.202363 3.226057 3.298995 11 P 2.512111 3.201540 4.521143 3.299456 3.226364 12 Cl 4.121578 4.646398 5.993474 3.718248 5.379258 13 Cl 4.031726 3.574128 5.810962 4.925594 4.103941 14 Cl 4.080858 5.173735 5.939604 5.149764 3.959650 15 Cl 4.033237 5.813360 3.573853 4.112654 4.919915 16 Cl 4.122195 5.994753 4.655831 5.378619 3.719998 17 Cl 4.078343 5.935893 5.169151 3.949545 5.153095 6 7 8 9 10 6 O 0.000000 7 O 4.511629 0.000000 8 O 4.470588 4.326831 0.000000 9 O 6.458277 4.470475 4.512926 0.000000 10 P 4.084257 4.064907 5.694202 4.173272 0.000000 11 P 4.173971 5.694200 4.063957 4.084876 3.679366 12 Cl 4.004053 7.124239 5.320605 6.306045 4.845157 13 Cl 5.717202 6.895384 3.847738 4.590017 5.756734 14 Cl 6.018711 7.070527 6.062521 4.384231 4.085649 15 Cl 4.601046 3.846168 6.897947 5.708606 2.239851 16 Cl 6.304801 5.333372 7.125903 4.006169 2.236189 17 Cl 4.370880 6.057141 7.066327 6.024039 2.239831 11 12 13 14 15 11 P 0.000000 12 Cl 2.236215 0.000000 13 Cl 2.239947 3.413259 0.000000 14 Cl 2.239753 3.433072 3.403618 0.000000 15 Cl 5.760113 6.644403 7.803665 6.309248 0.000000 16 Cl 4.836399 6.305621 6.628170 4.228460 3.412759 17 Cl 4.088466 4.241879 6.312507 4.073226 3.403913 16 17 16 Cl 0.000000 17 Cl 3.433474 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 -0.000144 1.042023 -0.000274 2 6 0 1.383932 2.499891 0.076465 3 6 0 -1.383052 2.500919 -0.077060 4 6 0 -0.096853 1.072162 2.054961 5 6 0 0.096014 1.071479 -2.055542 6 8 0 -0.150482 1.131830 3.225349 7 8 0 -2.158846 3.382764 -0.129434 8 8 0 2.160254 3.381251 0.129100 9 8 0 0.148859 1.130877 -3.225988 10 15 0 -1.839740 -0.668339 -0.028412 11 15 0 1.839188 -0.668749 0.028294 12 17 0 2.480397 -1.606101 1.954658 13 17 0 3.833062 0.022499 -0.722709 14 17 0 1.605559 -2.497833 -1.243068 15 17 0 -3.838563 0.025331 0.706749 16 17 0 -2.469703 -1.620107 -1.951385 17 17 0 -1.609822 -2.487857 1.257409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316321 0.1748311 0.1495672 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6088624103 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577071775 A.U. after 11 cycles Convg = 0.7480D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. 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 0.000006085 -0.000018883 0.000001404 2 6 -0.000000579 0.000070223 0.000025892 3 6 0.000042602 -0.000059394 -0.000013424 4 6 -0.000004356 0.000050383 -0.000001555 5 6 0.000003331 -0.000052078 0.000007158 6 8 -0.000002159 -0.000047055 -0.000002176 7 8 -0.000037085 0.000028454 0.000008512 8 8 0.000002707 -0.000037859 -0.000028081 9 8 -0.000009073 0.000048512 -0.000002064 10 15 -0.000006782 0.000020043 0.000003948 11 15 0.000002933 0.000000565 0.000017496 12 17 0.000002282 -0.000005444 -0.000003978 13 17 -0.000003206 -0.000000979 -0.000007502 14 17 0.000006478 -0.000005191 -0.000001988 15 17 -0.000001331 0.000010794 0.000001249 16 17 -0.000006399 -0.000000673 0.000003778 17 17 0.000004552 -0.000001417 -0.000008669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070223 RMS 0.000023114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063981 RMS 0.000016713 Search for a local minimum. Step number 13 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 Trust test= 1.30D+00 RLast= 1.01D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00054 0.00201 0.03552 0.04241 0.05042 Eigenvalues --- 0.05377 0.07262 0.09226 0.09633 0.10061 Eigenvalues --- 0.10361 0.11227 0.11299 0.11407 0.11534 Eigenvalues --- 0.11711 0.13661 0.13722 0.14072 0.14445 Eigenvalues --- 0.14702 0.15467 0.15713 0.16233 0.16784 Eigenvalues --- 0.17850 0.24010 0.24308 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25004 0.25010 0.25028 0.25063 0.25358 Eigenvalues --- 0.27902 1.07625 1.08639 1.08854 1.31054 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=-1.12567743D-07. Quartic linear search produced a step of 0.97177. Iteration 1 RMS(Cart)= 0.00336514 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80156 0.00000 -0.00013 0.00003 -0.00010 3.80146 R2 3.80145 0.00001 -0.00009 0.00006 -0.00003 3.80143 R3 3.88855 0.00000 0.00000 0.00001 0.00001 3.88855 R4 3.88854 0.00000 0.00003 0.00000 0.00003 3.88857 R5 4.74703 0.00000 0.00032 -0.00010 0.00022 4.74725 R6 4.74720 -0.00001 0.00021 -0.00014 0.00007 4.74728 R7 2.22173 -0.00003 0.00003 -0.00002 0.00001 2.22174 R8 2.22173 -0.00004 0.00003 -0.00002 0.00000 2.22174 R9 2.21690 -0.00005 0.00002 -0.00002 0.00000 2.21690 R10 2.21692 -0.00005 0.00001 -0.00002 -0.00002 2.21690 R11 4.23270 0.00000 0.00009 0.00000 0.00009 4.23280 R12 4.22579 0.00000 0.00032 -0.00013 0.00020 4.22598 R13 4.23267 0.00000 -0.00017 0.00004 -0.00013 4.23254 R14 4.22583 -0.00001 0.00026 -0.00012 0.00014 4.22598 R15 4.23289 0.00000 -0.00011 -0.00001 -0.00012 4.23277 R16 4.23252 0.00000 0.00001 0.00004 0.00004 4.23256 A1 1.51964 0.00000 -0.00001 0.00000 -0.00001 1.51963 A2 1.55442 0.00000 -0.00001 -0.00002 -0.00004 1.55438 A3 1.56637 0.00000 -0.00012 -0.00003 -0.00015 1.56622 A4 1.56013 0.00002 0.00022 0.00008 0.00030 1.56043 A5 1.56599 0.00001 -0.00003 0.00007 0.00004 1.56603 A6 1.55441 0.00000 0.00001 -0.00004 -0.00003 1.55438 A7 1.56072 0.00001 -0.00016 -0.00002 -0.00018 1.56054 A8 1.55754 -0.00002 -0.00003 0.00001 -0.00001 1.55753 A9 1.60383 0.00001 0.00000 0.00001 0.00001 1.60384 A10 1.60358 0.00002 0.00015 0.00004 0.00020 1.60378 A11 1.55769 -0.00002 0.00001 -0.00003 -0.00002 1.55767 A12 1.64350 -0.00002 -0.00004 -0.00007 -0.00011 1.64339 A13 2.02525 -0.00001 -0.00056 -0.00003 -0.00060 2.02466 A14 2.10102 -0.00002 0.00012 -0.00017 -0.00005 2.10098 A15 2.06179 0.00003 0.00055 0.00020 0.00076 2.06254 A16 1.73418 0.00002 -0.00009 0.00013 0.00004 1.73422 A17 1.72618 -0.00002 0.00015 -0.00013 0.00002 1.72621 A18 1.74856 -0.00001 -0.00021 -0.00001 -0.00022 1.74834 A19 2.10041 0.00000 0.00014 0.00004 0.00018 2.10059 A20 2.02392 0.00002 0.00030 0.00023 0.00053 2.02445 A21 2.06385 -0.00002 -0.00049 -0.00026 -0.00075 2.06310 A22 1.73446 -0.00001 -0.00010 0.00002 -0.00007 1.73439 A23 1.74831 0.00001 -0.00007 0.00005 -0.00002 1.74829 A24 1.72597 0.00000 0.00026 -0.00008 0.00018 1.72615 A25 3.17878 0.00001 0.00000 0.00001 0.00001 3.17879 A26 3.17862 0.00002 -0.00003 0.00005 0.00002 3.17864 A27 3.16504 0.00000 0.00001 0.00000 0.00001 3.16505 A28 3.16727 -0.00002 -0.00003 -0.00002 -0.00005 3.16722 A29 3.17096 0.00002 0.00004 0.00002 0.00005 3.17101 A30 3.17083 0.00002 -0.00003 0.00007 0.00004 3.17088 A31 3.16174 -0.00001 0.00001 -0.00003 -0.00002 3.16173 A32 3.15088 -0.00006 -0.00020 -0.00010 -0.00030 3.15058 A33 3.15054 -0.00005 -0.00001 -0.00006 -0.00007 3.15047 A34 3.10488 0.00000 -0.00019 -0.00006 -0.00025 3.10463 A35 3.17503 0.00000 0.00033 0.00009 0.00042 3.17546 D1 -0.41793 -0.00001 -0.00145 -0.00128 -0.00274 -0.42067 D2 1.67214 -0.00001 -0.00202 -0.00127 -0.00329 1.66885 D3 -2.46283 -0.00001 -0.00164 -0.00124 -0.00288 -2.46571 D4 1.14819 0.00000 -0.00148 -0.00122 -0.00269 1.14550 D5 -3.04492 0.00001 -0.00205 -0.00120 -0.00325 -3.04817 D6 -0.89671 0.00000 -0.00167 -0.00117 -0.00284 -0.89954 D7 -1.97201 -0.00001 -0.00145 -0.00124 -0.00269 -1.97470 D8 0.11807 0.00000 -0.00202 -0.00123 -0.00325 0.11482 D9 2.26628 -0.00001 -0.00164 -0.00120 -0.00284 2.26344 D10 2.75114 0.00001 -0.00148 -0.00121 -0.00269 2.74846 D11 -1.44196 0.00001 -0.00205 -0.00120 -0.00324 -1.44521 D12 0.70625 0.00001 -0.00167 -0.00116 -0.00283 0.70342 D13 1.66249 0.00000 0.00248 0.00167 0.00416 1.66665 D14 -0.42618 -0.00001 0.00222 0.00139 0.00361 -0.42258 D15 -2.47134 -0.00001 0.00200 0.00153 0.00352 -2.46781 D16 0.10844 0.00000 0.00249 0.00169 0.00418 0.11262 D17 -1.98024 -0.00001 0.00222 0.00141 0.00363 -1.97660 D18 2.25779 0.00000 0.00200 0.00155 0.00355 2.26134 D19 -3.05418 0.00000 0.00236 0.00164 0.00400 -3.05018 D20 1.14033 -0.00001 0.00209 0.00136 0.00345 1.14378 D21 -0.90483 0.00000 0.00188 0.00150 0.00337 -0.90146 D22 -1.45147 0.00002 0.00252 0.00168 0.00420 -1.44727 D23 2.74304 0.00001 0.00225 0.00140 0.00365 2.74669 D24 0.69789 0.00001 0.00203 0.00154 0.00357 0.70146 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012756 0.001800 NO RMS Displacement 0.003365 0.001200 NO Predicted change in Energy=-7.510847D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013418 0.017694 -0.020178 2 6 0 -0.014973 -0.039198 1.990662 3 6 0 1.995435 0.030467 0.084658 4 6 0 -0.021468 2.073357 0.071770 5 6 0 0.036026 -2.038877 -0.068911 6 8 0 0.002182 3.243210 0.156164 7 8 0 3.166496 0.027469 0.188868 8 8 0 0.027531 -0.062776 3.165348 9 8 0 0.094857 -3.210532 -0.066680 10 15 0 0.142074 0.163633 -2.523246 11 15 0 -2.523723 -0.076163 0.001270 12 17 0 -3.726055 1.805545 -0.119449 13 17 0 -3.456400 -0.988853 1.821765 14 17 0 -3.550667 -1.302885 -1.566254 15 17 0 2.029188 1.051962 -3.339837 16 17 0 0.041528 -1.688504 -3.772443 17 17 0 -1.341314 1.449239 -3.601815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011645 0.000000 3 C 2.011628 2.771181 0.000000 4 C 2.057734 2.853958 2.870795 0.000000 5 C 2.057743 2.871090 2.853954 4.115041 0.000000 6 O 3.230370 3.760303 3.781519 1.173131 5.286988 7 O 3.186793 3.656863 1.175692 3.789787 3.759797 8 O 3.186806 1.175692 3.656773 3.759746 3.790182 9 O 3.230377 3.781809 3.760209 5.286983 1.173133 10 P 2.512136 4.521191 3.202163 3.226128 3.299402 11 P 2.512150 3.202011 4.521185 3.299498 3.226374 12 Cl 4.121885 4.650567 5.993998 3.719174 5.379162 13 Cl 4.032370 3.574044 5.811975 4.923248 4.107827 14 Cl 4.080001 5.172010 5.938232 5.151445 3.955767 15 Cl 4.032628 5.812352 3.573760 4.109441 4.921883 16 Cl 4.122333 5.994729 4.652940 5.378991 3.720073 17 Cl 4.079307 5.937206 5.170773 3.953068 5.152225 6 7 8 9 10 6 O 0.000000 7 O 4.511645 0.000000 8 O 4.470501 4.326740 0.000000 9 O 6.458253 4.470449 4.512084 0.000000 10 P 4.084434 4.064632 5.694250 4.173959 0.000000 11 P 4.174018 5.694254 4.064537 4.084832 3.679288 12 Cl 4.005321 7.124877 5.326342 6.305805 4.841130 13 Cl 5.713700 6.896521 3.847156 4.594944 5.758156 14 Cl 6.021333 7.068987 6.060481 4.379234 4.086912 15 Cl 4.596993 3.846403 6.896862 5.711747 2.239899 16 Cl 6.305339 5.329350 7.125738 4.006507 2.236295 17 Cl 4.375582 6.058965 7.067844 6.022726 2.239762 11 12 13 14 15 11 P 0.000000 12 Cl 2.236291 0.000000 13 Cl 2.239886 3.413163 0.000000 14 Cl 2.239776 3.433124 3.403847 0.000000 15 Cl 5.758877 6.637892 7.803764 6.310760 0.000000 16 Cl 4.839532 6.304556 6.634770 4.233183 3.412931 17 Cl 4.087440 4.235660 6.311346 4.074179 3.403931 16 17 16 Cl 0.000000 17 Cl 3.433191 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 0.000004 1.042112 -0.000119 2 6 0 1.383569 2.500378 0.076838 3 6 0 -1.383346 2.500570 -0.076855 4 6 0 -0.096725 1.072025 2.055123 5 6 0 0.096454 1.072047 -2.055382 6 8 0 -0.150236 1.131736 3.225511 7 8 0 -2.159399 3.382193 -0.129135 8 8 0 2.159614 3.381996 0.129336 9 8 0 0.149760 1.131961 -3.225771 10 15 0 -1.839446 -0.668574 -0.028418 11 15 0 1.839405 -0.668648 0.028266 12 17 0 2.475473 -1.612318 1.953339 13 17 0 3.835483 0.023710 -0.715644 14 17 0 1.607491 -2.493745 -1.249166 15 17 0 -3.836565 0.024475 0.712088 16 17 0 -2.473464 -1.615680 -1.952484 17 17 0 -1.608253 -2.491358 1.252418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316152 0.1748369 0.1495615 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6002735974 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577071880 A.U. after 11 cycles Convg = 0.6241D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. 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 -0.000010246 -0.000003745 -0.000027180 2 6 -0.000001947 0.000050893 0.000039364 3 6 0.000044502 -0.000053569 -0.000010353 4 6 -0.000002596 0.000037744 0.000006662 5 6 0.000001257 -0.000036888 0.000020289 6 8 -0.000004075 -0.000035946 -0.000006976 7 8 -0.000034709 0.000025368 0.000007322 8 8 0.000001803 -0.000027144 -0.000032615 9 8 -0.000007414 0.000036060 -0.000012745 10 15 0.000011342 -0.000008568 -0.000001030 11 15 0.000003582 0.000015610 0.000005874 12 17 0.000011176 -0.000014901 0.000000723 13 17 -0.000004423 -0.000006394 -0.000006822 14 17 0.000003450 -0.000006601 0.000003408 15 17 -0.000009281 0.000009906 -0.000001722 16 17 -0.000004143 0.000010749 0.000019159 17 17 0.000001724 0.000007428 -0.000003360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053569 RMS 0.000020561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046129 RMS 0.000014631 Search for a local minimum. Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 Trust test= 1.40D+00 RLast= 1.66D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00046 0.00200 0.03638 0.04266 0.04913 Eigenvalues --- 0.05403 0.06457 0.09211 0.09585 0.09999 Eigenvalues --- 0.10387 0.11293 0.11307 0.11405 0.11543 Eigenvalues --- 0.11698 0.13720 0.13751 0.14078 0.14290 Eigenvalues --- 0.14726 0.15458 0.15902 0.16716 0.16819 Eigenvalues --- 0.17256 0.23111 0.24114 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25001 Eigenvalues --- 0.25005 0.25020 0.25050 0.25070 0.25326 Eigenvalues --- 0.26276 1.07618 1.08639 1.09012 1.20499 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=-7.02795578D-08. Quartic linear search produced a step of 0.19180. Iteration 1 RMS(Cart)= 0.00055516 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80146 0.00001 -0.00002 0.00001 -0.00001 3.80145 R2 3.80143 0.00001 -0.00001 0.00004 0.00003 3.80146 R3 3.88855 0.00000 0.00000 0.00002 0.00002 3.88857 R4 3.88857 0.00000 0.00001 0.00001 0.00002 3.88859 R5 4.74725 -0.00001 0.00004 -0.00005 -0.00001 4.74724 R6 4.74728 -0.00001 0.00001 -0.00009 -0.00008 4.74720 R7 2.22174 -0.00003 0.00000 -0.00002 -0.00002 2.22172 R8 2.22174 -0.00003 0.00000 -0.00002 -0.00002 2.22171 R9 2.21690 -0.00004 0.00000 -0.00003 -0.00003 2.21687 R10 2.21690 -0.00004 0.00000 -0.00003 -0.00003 2.21687 R11 4.23280 0.00000 0.00002 -0.00001 0.00001 4.23280 R12 4.22598 -0.00002 0.00004 -0.00004 0.00000 4.22598 R13 4.23254 0.00000 -0.00003 0.00002 0.00000 4.23253 R14 4.22598 -0.00002 0.00003 -0.00006 -0.00003 4.22595 R15 4.23277 0.00000 -0.00002 -0.00001 -0.00003 4.23274 R16 4.23256 0.00000 0.00001 0.00000 0.00001 4.23257 A1 1.51963 0.00000 0.00000 -0.00003 -0.00003 1.51960 A2 1.55438 0.00000 -0.00001 -0.00001 -0.00001 1.55436 A3 1.56622 0.00000 -0.00003 0.00005 0.00002 1.56624 A4 1.56043 0.00000 0.00006 0.00002 0.00008 1.56051 A5 1.56603 0.00001 0.00001 0.00009 0.00010 1.56613 A6 1.55438 0.00000 -0.00001 0.00001 0.00000 1.55438 A7 1.56054 0.00001 -0.00003 0.00005 0.00001 1.56056 A8 1.55753 -0.00001 0.00000 -0.00015 -0.00015 1.55737 A9 1.60384 0.00000 0.00000 0.00005 0.00005 1.60389 A10 1.60378 0.00001 0.00004 0.00011 0.00015 1.60393 A11 1.55767 -0.00001 0.00000 -0.00015 -0.00015 1.55752 A12 1.64339 -0.00001 -0.00002 -0.00003 -0.00005 1.64334 A13 2.02466 0.00001 -0.00011 0.00005 -0.00006 2.02459 A14 2.10098 -0.00003 -0.00001 -0.00001 -0.00002 2.10096 A15 2.06254 0.00001 0.00015 -0.00005 0.00010 2.06264 A16 1.73422 0.00001 0.00001 0.00008 0.00009 1.73431 A17 1.72621 -0.00002 0.00000 -0.00008 -0.00007 1.72613 A18 1.74834 0.00001 -0.00004 0.00000 -0.00004 1.74830 A19 2.10059 0.00000 0.00003 0.00004 0.00007 2.10066 A20 2.02445 0.00002 0.00010 0.00002 0.00012 2.02457 A21 2.06310 -0.00001 -0.00014 -0.00005 -0.00019 2.06290 A22 1.73439 0.00000 -0.00001 0.00005 0.00003 1.73442 A23 1.74829 0.00001 0.00000 0.00001 0.00001 1.74830 A24 1.72615 -0.00001 0.00003 -0.00007 -0.00003 1.72612 A25 3.17879 0.00000 0.00000 0.00002 0.00002 3.17881 A26 3.17864 0.00002 0.00000 0.00010 0.00010 3.17875 A27 3.16505 -0.00001 0.00000 -0.00004 -0.00004 3.16502 A28 3.16722 -0.00001 -0.00001 -0.00009 -0.00010 3.16713 A29 3.17101 0.00001 0.00001 0.00016 0.00017 3.17118 A30 3.17088 0.00002 0.00001 0.00014 0.00015 3.17103 A31 3.16173 -0.00001 0.00000 -0.00009 -0.00010 3.16163 A32 3.15058 -0.00005 -0.00006 -0.00031 -0.00037 3.15021 A33 3.15047 -0.00004 -0.00001 -0.00027 -0.00028 3.15019 A34 3.10463 0.00001 -0.00005 0.00006 0.00001 3.10464 A35 3.17546 -0.00002 0.00008 -0.00013 -0.00005 3.17541 D1 -0.42067 -0.00001 -0.00052 -0.00005 -0.00057 -0.42124 D2 1.66885 0.00000 -0.00063 0.00011 -0.00052 1.66833 D3 -2.46571 -0.00001 -0.00055 0.00005 -0.00050 -2.46621 D4 1.14550 0.00000 -0.00052 0.00004 -0.00047 1.14502 D5 -3.04817 0.00001 -0.00062 0.00020 -0.00042 -3.04859 D6 -0.89954 0.00001 -0.00054 0.00014 -0.00040 -0.89994 D7 -1.97470 -0.00001 -0.00052 -0.00005 -0.00057 -1.97527 D8 0.11482 0.00000 -0.00062 0.00011 -0.00052 0.11430 D9 2.26344 0.00000 -0.00054 0.00005 -0.00050 2.26295 D10 2.74846 0.00000 -0.00052 0.00009 -0.00043 2.74803 D11 -1.44521 0.00001 -0.00062 0.00025 -0.00038 -1.44558 D12 0.70342 0.00001 -0.00054 0.00019 -0.00036 0.70306 D13 1.66665 0.00000 0.00080 -0.00022 0.00057 1.66722 D14 -0.42258 -0.00001 0.00069 -0.00034 0.00035 -0.42223 D15 -2.46781 0.00000 0.00068 -0.00023 0.00045 -2.46736 D16 0.11262 0.00000 0.00080 -0.00022 0.00058 0.11320 D17 -1.97660 -0.00001 0.00070 -0.00034 0.00036 -1.97624 D18 2.26134 0.00000 0.00068 -0.00022 0.00046 2.26181 D19 -3.05018 0.00000 0.00077 -0.00017 0.00060 -3.04959 D20 1.14378 -0.00001 0.00066 -0.00029 0.00037 1.14415 D21 -0.90146 0.00000 0.00065 -0.00017 0.00047 -0.90098 D22 -1.44727 0.00001 0.00081 -0.00007 0.00074 -1.44653 D23 2.74669 0.00000 0.00070 -0.00019 0.00051 2.74721 D24 0.70146 0.00001 0.00068 -0.00007 0.00062 0.70207 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002126 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-3.718072D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013379 0.017639 -0.020136 2 6 0 -0.014783 -0.039171 1.990701 3 6 0 1.995499 0.030067 0.084599 4 6 0 -0.021268 2.073315 0.071758 5 6 0 0.035709 -2.038953 -0.068835 6 8 0 0.002432 3.243155 0.156112 7 8 0 3.166541 0.027106 0.188882 8 8 0 0.027848 -0.063028 3.165368 9 8 0 0.094223 -3.210608 -0.066622 10 15 0 0.141977 0.163884 -2.523189 11 15 0 -2.523646 -0.076156 0.001313 12 17 0 -3.726064 1.805402 -0.120574 13 17 0 -3.456599 -0.988075 1.822030 14 17 0 -3.550205 -1.303737 -1.565800 15 17 0 2.028758 1.053078 -3.339619 16 17 0 0.042036 -1.688186 -3.772530 17 17 0 -1.341780 1.449053 -3.601767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011640 0.000000 3 C 2.011646 2.771147 0.000000 4 C 2.057745 2.853941 2.870954 0.000000 5 C 2.057753 2.871126 2.853973 4.115065 0.000000 6 O 3.230367 3.760276 3.781715 1.173116 5.287000 7 O 3.186797 3.656743 1.175680 3.789831 3.759937 8 O 3.186792 1.175682 3.656700 3.759893 3.790041 9 O 3.230373 3.781861 3.760278 5.286996 1.173117 10 P 2.512130 4.521173 3.202188 3.225884 3.299642 11 P 2.512109 3.202097 4.521160 3.299558 3.226110 12 Cl 4.121918 4.651187 5.994180 3.719447 5.378910 13 Cl 4.032468 3.574208 5.812113 4.923115 4.108032 14 Cl 4.079736 5.171754 5.937818 5.151648 3.954773 15 Cl 4.032546 5.812175 3.573923 4.108648 4.922492 16 Cl 4.122301 5.994774 4.652511 5.378797 3.720274 17 Cl 4.079421 5.937291 5.171097 3.953258 5.152210 6 7 8 9 10 6 O 0.000000 7 O 4.511722 0.000000 8 O 4.470694 4.326544 0.000000 9 O 6.458257 4.470706 4.511920 0.000000 10 P 4.084120 4.064729 5.694224 4.174230 0.000000 11 P 4.174069 5.694214 4.064669 4.084438 3.679168 12 Cl 4.005667 7.125034 5.327316 6.305383 4.840339 13 Cl 5.713447 6.896648 3.847290 4.595105 5.758271 14 Cl 6.021664 7.068574 6.060179 4.377847 4.086895 15 Cl 4.595930 3.846751 6.896679 5.712614 2.239903 16 Cl 6.305071 5.328936 7.125712 4.006776 2.236293 17 Cl 4.375770 6.059366 7.067983 6.022606 2.239760 11 12 13 14 15 11 P 0.000000 12 Cl 2.236275 0.000000 13 Cl 2.239868 3.413186 0.000000 14 Cl 2.239782 3.433125 3.403792 0.000000 15 Cl 5.758591 6.636732 7.803721 6.310772 0.000000 16 Cl 4.839758 6.304008 6.635489 4.233397 3.413064 17 Cl 4.087206 4.234442 6.311072 4.074328 3.403828 16 17 16 Cl 0.000000 17 Cl 3.433128 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 0.000042 1.042171 -0.000085 2 6 0 1.383519 2.500489 0.077348 3 6 0 -1.383314 2.500628 -0.077201 4 6 0 -0.097160 1.071897 2.055148 5 6 0 0.097094 1.072146 -2.055330 6 8 0 -0.150912 1.131466 3.225517 7 8 0 -2.159273 3.382321 -0.129445 8 8 0 2.159498 3.382155 0.129792 9 8 0 0.150801 1.131976 -3.225689 10 15 0 -1.839369 -0.668545 -0.028574 11 15 0 1.839357 -0.668619 0.028428 12 17 0 2.474373 -1.613456 1.953256 13 17 0 3.835860 0.023737 -0.714287 14 17 0 1.607661 -2.492970 -1.250119 15 17 0 -3.836301 0.024341 0.712600 16 17 0 -2.473657 -1.615077 -1.952830 17 17 0 -1.608131 -2.491753 1.251648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316109 0.1748453 0.1495663 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6045759384 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577071926 A.U. after 11 cycles Convg = 0.4773D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. 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 -0.000011314 0.000004611 -0.000028835 2 6 -0.000001050 0.000020907 0.000021201 3 6 0.000018651 -0.000028897 -0.000005454 4 6 0.000000486 0.000005363 0.000005605 5 6 -0.000001340 -0.000003876 0.000016444 6 8 -0.000004123 -0.000006445 -0.000004296 7 8 -0.000011722 0.000013686 0.000004061 8 8 0.000000708 -0.000012433 -0.000013400 9 8 -0.000003181 0.000006013 -0.000011497 10 15 0.000010830 -0.000014695 -0.000002079 11 15 0.000003734 0.000015369 0.000001200 12 17 0.000008012 -0.000011537 0.000002907 13 17 -0.000003958 -0.000005341 -0.000003078 14 17 0.000002261 -0.000006184 0.000002515 15 17 -0.000008058 0.000005888 -0.000001220 16 17 -0.000000160 0.000009926 0.000016514 17 17 0.000000223 0.000007646 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028897 RMS 0.000010654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022571 RMS 0.000008121 Search for a local minimum. Step number 15 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.25D+00 RLast= 2.53D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00046 0.00200 0.03503 0.04291 0.04526 Eigenvalues --- 0.05386 0.05860 0.09147 0.09344 0.10022 Eigenvalues --- 0.10439 0.11261 0.11296 0.11401 0.11535 Eigenvalues --- 0.11671 0.12626 0.13724 0.13802 0.14075 Eigenvalues --- 0.14574 0.15476 0.15892 0.16230 0.16873 Eigenvalues --- 0.17059 0.19934 0.24103 0.24916 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25001 0.25008 0.25031 0.25077 0.25156 Eigenvalues --- 0.26193 1.07642 1.08639 1.08837 1.21941 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=-1.99570525D-08. Quartic linear search produced a step of 1.04539. Iteration 1 RMS(Cart)= 0.00097438 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80145 0.00001 -0.00001 0.00005 0.00004 3.80149 R2 3.80146 0.00001 0.00003 0.00003 0.00006 3.80152 R3 3.88857 0.00000 0.00002 -0.00002 0.00000 3.88858 R4 3.88859 0.00000 0.00002 -0.00003 -0.00001 3.88858 R5 4.74724 -0.00001 -0.00001 -0.00012 -0.00013 4.74711 R6 4.74720 -0.00001 -0.00008 -0.00007 -0.00015 4.74705 R7 2.22172 -0.00001 -0.00002 0.00000 -0.00002 2.22170 R8 2.22171 -0.00001 -0.00002 0.00000 -0.00002 2.22169 R9 2.21687 -0.00001 -0.00003 0.00001 -0.00002 2.21685 R10 2.21687 -0.00001 -0.00003 0.00001 -0.00002 2.21685 R11 4.23280 0.00000 0.00001 -0.00002 -0.00001 4.23280 R12 4.22598 -0.00002 0.00000 -0.00012 -0.00012 4.22586 R13 4.23253 0.00000 0.00000 0.00004 0.00004 4.23257 R14 4.22595 -0.00001 -0.00003 -0.00008 -0.00011 4.22583 R15 4.23274 0.00000 -0.00004 0.00003 0.00000 4.23273 R16 4.23257 0.00000 0.00001 0.00002 0.00003 4.23261 A1 1.51960 0.00000 -0.00003 0.00000 -0.00003 1.51957 A2 1.55436 0.00000 -0.00002 0.00002 0.00000 1.55437 A3 1.56624 0.00000 0.00002 -0.00002 0.00001 1.56625 A4 1.56051 0.00000 0.00008 -0.00001 0.00007 1.56058 A5 1.56613 0.00001 0.00010 0.00002 0.00012 1.56624 A6 1.55438 0.00000 0.00000 0.00001 0.00001 1.55439 A7 1.56056 0.00000 0.00001 -0.00003 -0.00002 1.56054 A8 1.55737 0.00000 -0.00016 0.00003 -0.00013 1.55725 A9 1.60389 0.00000 0.00006 0.00000 0.00006 1.60395 A10 1.60393 0.00000 0.00016 -0.00004 0.00012 1.60405 A11 1.55752 -0.00001 -0.00016 -0.00002 -0.00018 1.55734 A12 1.64334 0.00000 -0.00005 0.00004 -0.00001 1.64332 A13 2.02459 0.00001 -0.00007 -0.00001 -0.00008 2.02451 A14 2.10096 -0.00002 -0.00002 -0.00004 -0.00006 2.10089 A15 2.06264 0.00000 0.00010 0.00002 0.00012 2.06277 A16 1.73431 0.00001 0.00010 0.00004 0.00014 1.73445 A17 1.72613 -0.00001 -0.00008 -0.00006 -0.00014 1.72600 A18 1.74830 0.00001 -0.00004 0.00006 0.00002 1.74832 A19 2.10066 0.00000 0.00007 0.00004 0.00012 2.10077 A20 2.02457 0.00001 0.00012 0.00003 0.00015 2.02472 A21 2.06290 -0.00001 -0.00020 -0.00007 -0.00027 2.06263 A22 1.73442 0.00000 0.00004 -0.00001 0.00002 1.73445 A23 1.74830 0.00001 0.00001 0.00007 0.00007 1.74837 A24 1.72612 -0.00001 -0.00003 -0.00006 -0.00010 1.72602 A25 3.17881 0.00000 0.00003 0.00000 0.00002 3.17883 A26 3.17875 0.00001 0.00011 -0.00001 0.00010 3.17885 A27 3.16502 -0.00001 -0.00004 -0.00003 -0.00007 3.16495 A28 3.16713 -0.00001 -0.00010 0.00000 -0.00010 3.16702 A29 3.17118 0.00000 0.00018 -0.00005 0.00013 3.17132 A30 3.17103 0.00001 0.00016 0.00001 0.00017 3.17120 A31 3.16163 -0.00001 -0.00010 -0.00002 -0.00012 3.16151 A32 3.15021 -0.00002 -0.00038 0.00002 -0.00037 3.14984 A33 3.15019 -0.00002 -0.00029 0.00000 -0.00029 3.14990 A34 3.10464 0.00001 0.00001 0.00000 0.00001 3.10465 A35 3.17541 -0.00002 -0.00005 -0.00002 -0.00008 3.17533 D1 -0.42124 -0.00001 -0.00060 -0.00063 -0.00123 -0.42247 D2 1.66833 0.00000 -0.00054 -0.00062 -0.00116 1.66718 D3 -2.46621 0.00000 -0.00052 -0.00055 -0.00107 -2.46728 D4 1.14502 0.00000 -0.00050 -0.00061 -0.00111 1.14392 D5 -3.04859 0.00000 -0.00044 -0.00060 -0.00104 -3.04963 D6 -0.89994 0.00000 -0.00042 -0.00053 -0.00095 -0.90089 D7 -1.97527 -0.00001 -0.00060 -0.00063 -0.00123 -1.97650 D8 0.11430 0.00000 -0.00054 -0.00062 -0.00116 0.11314 D9 2.26295 0.00000 -0.00052 -0.00055 -0.00107 2.26188 D10 2.74803 0.00000 -0.00045 -0.00061 -0.00106 2.74697 D11 -1.44558 0.00001 -0.00039 -0.00060 -0.00099 -1.44658 D12 0.70306 0.00001 -0.00037 -0.00053 -0.00090 0.70216 D13 1.66722 0.00000 0.00060 0.00030 0.00089 1.66811 D14 -0.42223 -0.00001 0.00036 0.00025 0.00061 -0.42162 D15 -2.46736 0.00000 0.00047 0.00037 0.00084 -2.46652 D16 0.11320 0.00000 0.00061 0.00028 0.00089 0.11410 D17 -1.97624 -0.00001 0.00038 0.00023 0.00061 -1.97564 D18 2.26181 0.00000 0.00048 0.00035 0.00083 2.26264 D19 -3.04959 0.00000 0.00062 0.00028 0.00090 -3.04868 D20 1.14415 0.00000 0.00039 0.00023 0.00062 1.14477 D21 -0.90098 0.00000 0.00050 0.00035 0.00085 -0.90013 D22 -1.44653 0.00000 0.00077 0.00024 0.00101 -1.44552 D23 2.74721 0.00000 0.00054 0.00019 0.00073 2.74794 D24 0.70207 0.00001 0.00064 0.00031 0.00096 0.70303 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004094 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-2.331081D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013357 0.017573 -0.020129 2 6 0 -0.014564 -0.039280 1.990728 3 6 0 1.995565 0.029459 0.084464 4 6 0 -0.020925 2.073251 0.071806 5 6 0 0.035165 -2.039027 -0.068893 6 8 0 0.002879 3.243077 0.156170 7 8 0 3.166591 0.026429 0.188796 8 8 0 0.028221 -0.063494 3.165371 9 8 0 0.093234 -3.210693 -0.066781 10 15 0 0.141892 0.164157 -2.523100 11 15 0 -2.523551 -0.075974 0.001388 12 17 0 -3.725985 1.805398 -0.122129 13 17 0 -3.456893 -0.986686 1.822507 14 17 0 -3.549682 -1.304900 -1.564977 15 17 0 2.027890 1.055245 -3.339264 16 17 0 0.043606 -1.687923 -3.772442 17 17 0 -1.342787 1.448177 -3.601823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011661 0.000000 3 C 2.011678 2.771134 0.000000 4 C 2.057747 2.853960 2.871146 0.000000 5 C 2.057750 2.871149 2.854001 4.115066 0.000000 6 O 3.230360 3.760289 3.781968 1.173106 5.286996 7 O 3.186816 3.656641 1.175669 3.789911 3.760099 8 O 3.186803 1.175672 3.656647 3.760085 3.789887 9 O 3.230362 3.781907 3.760362 5.286994 1.173106 10 P 2.512062 4.521118 3.202130 3.225630 3.299780 11 P 2.512029 3.202162 4.521109 3.299585 3.225763 12 Cl 4.121933 4.652058 5.994395 3.719788 5.378539 13 Cl 4.032590 3.574284 5.812283 4.922808 4.108440 14 Cl 4.079348 5.171256 5.937250 5.151998 3.953269 15 Cl 4.032382 5.811920 3.574241 4.107235 4.923495 16 Cl 4.122113 5.994626 4.651373 5.378553 3.720164 17 Cl 4.079527 5.937452 5.171660 3.953933 5.151790 6 7 8 9 10 6 O 0.000000 7 O 4.511869 0.000000 8 O 4.470945 4.326367 0.000000 9 O 6.458252 4.470996 4.511751 0.000000 10 P 4.083818 4.064745 5.694160 4.174384 0.000000 11 P 4.174075 5.694149 4.064787 4.083954 3.679034 12 Cl 4.006095 7.125237 5.328647 6.304813 4.839298 13 Cl 5.712932 6.896808 3.847283 4.595543 5.758472 14 Cl 6.022220 7.067990 6.059593 4.375783 4.087034 15 Cl 4.594055 3.847377 6.896415 5.714041 2.239899 16 Cl 6.304793 5.327612 7.125466 4.006647 2.236228 17 Cl 4.376642 6.060087 7.068220 6.021939 2.239782 11 12 13 14 15 11 P 0.000000 12 Cl 2.236216 0.000000 13 Cl 2.239866 3.413173 0.000000 14 Cl 2.239799 3.433197 3.403662 0.000000 15 Cl 5.758057 6.634739 7.803602 6.310918 0.000000 16 Cl 4.840503 6.303800 6.636918 4.234540 3.413209 17 Cl 4.086608 4.232672 6.310417 4.074134 3.403644 16 17 16 Cl 0.000000 17 Cl 3.433121 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 -0.000046 1.042183 0.000022 2 6 0 -1.383401 2.500622 -0.077858 3 6 0 1.383369 2.500604 0.077600 4 6 0 0.097663 1.071744 -2.055191 5 6 0 -0.097769 1.072135 2.055232 6 8 0 0.151656 1.131158 -3.225547 7 8 0 2.159261 3.382340 0.129846 8 8 0 -2.159282 3.382365 -0.130231 9 8 0 -0.151903 1.131822 3.225567 10 15 0 1.839271 -0.668530 0.028780 11 15 0 -1.839314 -0.668536 -0.028666 12 17 0 -2.472947 -1.614957 -1.953103 13 17 0 -3.836394 0.023956 0.712366 14 17 0 -1.608102 -2.491767 1.251596 15 17 0 3.835710 0.023851 -0.714180 16 17 0 2.474481 -1.613528 1.953411 17 17 0 1.607578 -2.492720 -1.249997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316128 0.1748534 0.1495748 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6142578909 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= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.577071922 A.U. after 21 cycles Convg = 0.6187D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12077. 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 -0.000004327 0.000008512 -0.000015660 2 6 -0.000000573 -0.000006461 0.000000063 3 6 -0.000006841 -0.000002142 -0.000000860 4 6 0.000003258 -0.000015489 0.000004242 5 6 -0.000002301 0.000015519 0.000011485 6 8 -0.000003754 0.000014448 -0.000002038 7 8 0.000008294 0.000001315 0.000000447 8 8 0.000000063 0.000001727 0.000003899 9 8 0.000000364 -0.000014113 -0.000009236 10 15 0.000005423 -0.000006021 -0.000001022 11 15 0.000001436 0.000003759 -0.000001908 12 17 0.000000288 -0.000002713 0.000003176 13 17 -0.000001491 -0.000002323 0.000000951 14 17 0.000001056 -0.000002446 0.000000217 15 17 -0.000002762 0.000000360 -0.000000962 16 17 0.000002638 0.000002238 0.000005514 17 17 -0.000000770 0.000003830 0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015660 RMS 0.000006050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014722 RMS 0.000004437 Search for a local minimum. Step number 16 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 16 15 Trust test=-2.00D-01 RLast= 4.79D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00046 0.00196 0.03434 0.04256 0.04640 Eigenvalues --- 0.05246 0.05718 0.08643 0.09238 0.10064 Eigenvalues --- 0.10376 0.10909 0.11268 0.11363 0.11435 Eigenvalues --- 0.11567 0.11739 0.13722 0.13860 0.14159 Eigenvalues --- 0.14521 0.15481 0.15667 0.16143 0.16699 Eigenvalues --- 0.17198 0.19312 0.24071 0.24752 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25001 Eigenvalues --- 0.25002 0.25009 0.25034 0.25083 0.25327 Eigenvalues --- 0.26255 1.07639 1.08639 1.08849 1.28655 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=-1.73247245D-07. Quartic linear search produced a step of -0.71905. Iteration 1 RMS(Cart)= 0.00415351 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80149 0.00000 -0.00003 0.00008 0.00005 3.80154 R2 3.80152 0.00000 -0.00004 0.00004 0.00000 3.80152 R3 3.88858 0.00000 0.00000 0.00000 -0.00001 3.88857 R4 3.88858 0.00000 0.00000 -0.00003 -0.00002 3.88856 R5 4.74711 0.00000 0.00009 -0.00018 -0.00009 4.74702 R6 4.74705 0.00000 0.00011 -0.00011 0.00000 4.74704 R7 2.22170 0.00000 0.00001 -0.00001 0.00001 2.22170 R8 2.22169 0.00001 0.00002 -0.00001 0.00001 2.22170 R9 2.21685 0.00001 0.00001 0.00000 0.00001 2.21686 R10 2.21685 0.00001 0.00002 0.00001 0.00002 2.21687 R11 4.23280 0.00000 0.00001 -0.00009 -0.00008 4.23271 R12 4.22586 0.00000 0.00009 -0.00012 -0.00003 4.22583 R13 4.23257 0.00000 -0.00003 0.00010 0.00007 4.23264 R14 4.22583 0.00000 0.00008 -0.00010 -0.00002 4.22582 R15 4.23273 0.00000 0.00000 0.00008 0.00008 4.23281 R16 4.23261 0.00000 -0.00002 -0.00003 -0.00005 4.23256 A1 1.51957 0.00000 0.00002 -0.00004 -0.00001 1.51955 A2 1.55437 0.00000 0.00000 0.00003 0.00003 1.55440 A3 1.56625 0.00000 -0.00001 0.00018 0.00017 1.56642 A4 1.56058 0.00000 -0.00005 -0.00023 -0.00028 1.56030 A5 1.56624 0.00000 -0.00008 0.00006 -0.00003 1.56622 A6 1.55439 0.00000 0.00000 0.00004 0.00004 1.55442 A7 1.56054 0.00000 0.00001 0.00018 0.00020 1.56074 A8 1.55725 0.00000 0.00009 -0.00017 -0.00008 1.55717 A9 1.60395 0.00000 -0.00004 0.00007 0.00003 1.60397 A10 1.60405 0.00000 -0.00009 -0.00002 -0.00011 1.60394 A11 1.55734 0.00000 0.00013 -0.00016 -0.00003 1.55731 A12 1.64332 0.00001 0.00001 0.00009 0.00010 1.64342 A13 2.02451 0.00001 0.00006 0.00053 0.00059 2.02510 A14 2.10089 -0.00001 0.00004 0.00003 0.00008 2.10097 A15 2.06277 0.00000 -0.00009 -0.00065 -0.00074 2.06203 A16 1.73445 0.00000 -0.00010 0.00000 -0.00010 1.73435 A17 1.72600 0.00000 0.00010 -0.00005 0.00005 1.72605 A18 1.74832 0.00001 -0.00001 0.00018 0.00017 1.74849 A19 2.10077 0.00000 -0.00008 -0.00010 -0.00018 2.10059 A20 2.02472 0.00000 -0.00011 -0.00043 -0.00054 2.02418 A21 2.06263 0.00000 0.00020 0.00056 0.00076 2.06339 A22 1.73445 0.00000 -0.00002 0.00008 0.00006 1.73451 A23 1.74837 0.00000 -0.00005 0.00001 -0.00004 1.74833 A24 1.72602 0.00000 0.00007 -0.00016 -0.00009 1.72593 A25 3.17883 0.00000 -0.00002 0.00002 0.00000 3.17883 A26 3.17885 0.00000 -0.00007 0.00009 0.00002 3.17887 A27 3.16495 -0.00001 0.00005 -0.00007 -0.00002 3.16493 A28 3.16702 0.00000 0.00007 -0.00006 0.00001 3.16704 A29 3.17132 0.00000 -0.00009 0.00015 0.00005 3.17137 A30 3.17120 0.00000 -0.00012 0.00013 0.00000 3.17120 A31 3.16151 0.00000 0.00009 -0.00009 0.00000 3.16150 A32 3.14984 0.00000 0.00026 -0.00011 0.00016 3.15000 A33 3.14990 0.00000 0.00021 -0.00024 -0.00003 3.14987 A34 3.10465 0.00001 -0.00001 0.00027 0.00026 3.10491 A35 3.17533 -0.00001 0.00005 -0.00051 -0.00045 3.17488 D1 -0.42247 0.00000 0.00088 0.00297 0.00385 -0.41862 D2 1.66718 0.00000 0.00083 0.00350 0.00433 1.67151 D3 -2.46728 0.00000 0.00077 0.00312 0.00389 -2.46338 D4 1.14392 0.00000 0.00080 0.00302 0.00382 1.14774 D5 -3.04963 0.00000 0.00075 0.00355 0.00430 -3.04533 D6 -0.90089 0.00000 0.00068 0.00318 0.00386 -0.89703 D7 -1.97650 0.00000 0.00088 0.00292 0.00380 -1.97270 D8 0.11314 0.00000 0.00084 0.00345 0.00428 0.11742 D9 2.26188 0.00000 0.00077 0.00307 0.00384 2.26572 D10 2.74697 0.00000 0.00076 0.00308 0.00384 2.75081 D11 -1.44658 0.00000 0.00071 0.00361 0.00432 -1.44226 D12 0.70216 0.00000 0.00065 0.00323 0.00388 0.70604 D13 1.66811 0.00000 -0.00064 -0.00415 -0.00480 1.66332 D14 -0.42162 0.00000 -0.00044 -0.00377 -0.00421 -0.42583 D15 -2.46652 0.00000 -0.00060 -0.00365 -0.00425 -2.47077 D16 0.11410 0.00000 -0.00064 -0.00417 -0.00481 0.10928 D17 -1.97564 0.00000 -0.00044 -0.00379 -0.00423 -1.97987 D18 2.26264 0.00000 -0.00060 -0.00367 -0.00427 2.25837 D19 -3.04868 0.00000 -0.00065 -0.00397 -0.00462 -3.05330 D20 1.14477 0.00000 -0.00044 -0.00359 -0.00404 1.14073 D21 -0.90013 0.00000 -0.00061 -0.00347 -0.00408 -0.90421 D22 -1.44552 0.00000 -0.00073 -0.00401 -0.00474 -1.45026 D23 2.74794 0.00000 -0.00052 -0.00363 -0.00415 2.74378 D24 0.70303 0.00000 -0.00069 -0.00350 -0.00419 0.69884 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.015204 0.001800 NO RMS Displacement 0.004154 0.001200 NO Predicted change in Energy=-6.451585D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013284 0.017982 -0.020194 2 6 0 -0.015246 -0.037642 1.990723 3 6 0 1.995587 0.030944 0.085201 4 6 0 -0.021868 2.073712 0.070421 5 6 0 0.036229 -2.038605 -0.068030 6 8 0 0.001324 3.243626 0.153812 7 8 0 3.166575 0.028593 0.190025 8 8 0 0.027087 -0.060973 3.165404 9 8 0 0.094865 -3.210254 -0.065788 10 15 0 0.142404 0.163236 -2.523167 11 15 0 -2.523430 -0.076841 0.001098 12 17 0 -3.726422 1.804667 -0.114510 13 17 0 -3.455164 -0.994731 1.819487 14 17 0 -3.550548 -1.300133 -1.568987 15 17 0 2.030845 1.047610 -3.340861 16 17 0 0.037048 -1.688714 -3.772095 17 17 0 -1.338702 1.452311 -3.600846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011687 0.000000 3 C 2.011676 2.771131 0.000000 4 C 2.057744 2.854018 2.871105 0.000000 5 C 2.057739 2.871405 2.854049 4.115057 0.000000 6 O 3.230366 3.760483 3.781946 1.173111 5.287002 7 O 3.186817 3.656622 1.175672 3.789853 3.760181 8 O 3.186832 1.175675 3.656651 3.760079 3.790278 9 O 3.230369 3.782437 3.760440 5.287010 1.173118 10 P 2.512013 4.521107 3.202401 3.225462 3.299557 11 P 2.512027 3.201739 4.521085 3.299621 3.225702 12 Cl 4.121715 4.647465 5.993944 3.718912 5.378702 13 Cl 4.031942 3.574686 5.811235 4.925657 4.103927 14 Cl 4.080248 5.173372 5.938663 5.149958 3.957674 15 Cl 4.033041 5.812921 3.573899 4.111370 4.920837 16 Cl 4.122148 5.994902 4.655302 5.378127 3.720554 17 Cl 4.078615 5.936088 5.169594 3.949479 5.153418 6 7 8 9 10 6 O 0.000000 7 O 4.511824 0.000000 8 O 4.471098 4.326348 0.000000 9 O 6.458292 4.471127 4.512557 0.000000 10 P 4.083494 4.065114 5.694156 4.173896 0.000000 11 P 4.174111 5.694117 4.064262 4.083898 3.679161 12 Cl 4.004833 7.124646 5.322337 6.305080 4.843939 13 Cl 5.717120 6.895634 3.848308 4.589718 5.756912 14 Cl 6.019100 7.069609 6.062132 4.381461 4.085315 15 Cl 4.599368 3.846484 6.897499 5.709950 2.239854 16 Cl 6.304126 5.333056 7.125906 4.006887 2.236211 17 Cl 4.370576 6.057656 7.066650 6.024223 2.239818 11 12 13 14 15 11 P 0.000000 12 Cl 2.236208 0.000000 13 Cl 2.239908 3.413291 0.000000 14 Cl 2.239772 3.433106 3.403546 0.000000 15 Cl 5.759731 6.642936 7.803630 6.308991 0.000000 16 Cl 4.836442 6.304391 6.628948 4.227945 3.413013 17 Cl 4.088506 4.240271 6.312482 4.073899 3.403707 16 17 16 Cl 0.000000 17 Cl 3.433374 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 -0.000056 1.042134 -0.000187 2 6 0 1.383790 2.500147 0.077621 3 6 0 -1.382975 2.501015 -0.077878 4 6 0 -0.097867 1.071854 2.055016 5 6 0 0.097513 1.071624 -2.055400 6 8 0 -0.152050 1.131174 3.225373 7 8 0 -2.158559 3.383026 -0.130166 8 8 0 2.159954 3.381639 0.130092 9 8 0 0.151284 1.130760 -3.225791 10 15 0 -1.839585 -0.668284 -0.028716 11 15 0 1.839129 -0.668670 0.028660 12 17 0 2.478641 -1.608039 1.954597 13 17 0 3.833728 0.022398 -0.720467 14 17 0 1.605581 -2.496493 -1.244564 15 17 0 -3.838272 0.025421 0.706791 16 17 0 -2.469470 -1.619552 -1.951988 17 17 0 -1.610126 -2.488201 1.256599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316248 0.1748458 0.1495760 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6165810231 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.577071864 A.U. after 21 cycles Convg = 0.7713D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. 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 0.000001142 0.000001260 0.000000852 2 6 0.000000801 -0.000000864 0.000000981 3 6 0.000004483 -0.000001332 -0.000000474 4 6 0.000001167 0.000003343 -0.000001299 5 6 -0.000001766 -0.000002817 -0.000004287 6 8 -0.000001723 -0.000002758 0.000002382 7 8 -0.000003543 0.000000525 -0.000000033 8 8 -0.000000361 -0.000002490 -0.000001087 9 8 0.000000143 0.000002239 0.000001852 10 15 -0.000004525 -0.000002325 -0.000001188 11 15 0.000000392 0.000005357 0.000005078 12 17 -0.000000817 -0.000002115 -0.000000607 13 17 -0.000000583 0.000000383 -0.000000707 14 17 0.000002847 -0.000002963 -0.000001181 15 17 0.000000662 0.000004302 0.000000946 16 17 0.000001395 0.000001224 0.000000055 17 17 0.000000287 -0.000000970 -0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005357 RMS 0.000002212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010256 RMS 0.000002369 Search for a local minimum. Step number 17 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 16 17 15 Trust test=-9.61D-01 RLast= 1.60D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00043 0.00192 0.03428 0.04221 0.04598 Eigenvalues --- 0.05180 0.05883 0.08415 0.09226 0.09981 Eigenvalues --- 0.10345 0.10770 0.11296 0.11341 0.11435 Eigenvalues --- 0.11562 0.11717 0.13720 0.13824 0.14258 Eigenvalues --- 0.14494 0.15448 0.15683 0.16145 0.16461 Eigenvalues --- 0.17276 0.19291 0.23940 0.24579 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25002 Eigenvalues --- 0.25003 0.25020 0.25035 0.25089 0.25400 Eigenvalues --- 0.25561 1.07623 1.08640 1.08904 1.25251 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=-7.61043249D-08. Quartic linear search produced a step of -0.84433. Iteration 1 RMS(Cart)= 0.00428346 RMS(Int)= 0.00000686 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80154 0.00000 -0.00008 0.00007 -0.00001 3.80153 R2 3.80152 0.00000 -0.00005 0.00007 0.00003 3.80154 R3 3.88857 0.00000 0.00000 -0.00001 0.00000 3.88857 R4 3.88856 0.00000 0.00002 -0.00002 0.00000 3.88857 R5 4.74702 0.00000 0.00019 -0.00019 0.00000 4.74702 R6 4.74704 0.00000 0.00013 -0.00017 -0.00004 4.74700 R7 2.22170 0.00000 0.00001 -0.00002 -0.00001 2.22170 R8 2.22170 0.00000 0.00001 -0.00002 0.00000 2.22170 R9 2.21686 0.00000 0.00001 -0.00001 0.00000 2.21686 R10 2.21687 0.00000 0.00000 -0.00001 -0.00001 2.21686 R11 4.23271 0.00000 0.00008 -0.00001 0.00007 4.23278 R12 4.22583 0.00000 0.00013 -0.00017 -0.00004 4.22578 R13 4.23264 0.00000 -0.00009 0.00006 -0.00003 4.23261 R14 4.22582 0.00000 0.00011 -0.00014 -0.00003 4.22579 R15 4.23281 0.00000 -0.00006 0.00001 -0.00005 4.23276 R16 4.23256 0.00000 0.00002 0.00005 0.00006 4.23262 A1 1.51955 0.00000 0.00004 -0.00003 0.00001 1.51956 A2 1.55440 0.00000 -0.00003 0.00002 -0.00001 1.55439 A3 1.56642 0.00000 -0.00015 -0.00002 -0.00017 1.56626 A4 1.56030 0.00000 0.00017 0.00008 0.00026 1.56056 A5 1.56622 0.00000 -0.00008 0.00013 0.00005 1.56627 A6 1.55442 0.00000 -0.00004 0.00001 -0.00003 1.55439 A7 1.56074 0.00000 -0.00015 -0.00006 -0.00022 1.56052 A8 1.55717 0.00000 0.00017 -0.00008 0.00009 1.55726 A9 1.60397 0.00000 -0.00007 0.00006 -0.00001 1.60396 A10 1.60394 0.00000 -0.00001 0.00009 0.00008 1.60402 A11 1.55731 0.00000 0.00018 -0.00019 -0.00002 1.55729 A12 1.64342 0.00000 -0.00007 0.00002 -0.00005 1.64337 A13 2.02510 0.00000 -0.00043 -0.00012 -0.00054 2.02455 A14 2.10097 0.00000 -0.00001 -0.00013 -0.00015 2.10082 A15 2.06203 0.00001 0.00052 0.00021 0.00073 2.06276 A16 1.73435 0.00000 -0.00003 0.00015 0.00012 1.73447 A17 1.72605 0.00000 0.00007 -0.00016 -0.00009 1.72596 A18 1.74849 0.00000 -0.00015 0.00006 -0.00010 1.74839 A19 2.10059 0.00000 0.00005 0.00016 0.00021 2.10081 A20 2.02418 0.00000 0.00033 0.00022 0.00055 2.02473 A21 2.06339 -0.00001 -0.00041 -0.00039 -0.00080 2.06259 A22 1.73451 0.00000 -0.00007 0.00000 -0.00008 1.73443 A23 1.74833 0.00000 -0.00002 0.00012 0.00010 1.74842 A24 1.72593 0.00000 0.00016 -0.00012 0.00004 1.72597 A25 3.17883 0.00000 -0.00002 0.00002 0.00000 3.17884 A26 3.17887 0.00000 -0.00010 0.00009 -0.00001 3.17886 A27 3.16493 0.00000 0.00007 -0.00010 -0.00002 3.16491 A28 3.16704 0.00000 0.00007 -0.00010 -0.00003 3.16701 A29 3.17137 0.00000 -0.00015 0.00007 -0.00008 3.17128 A30 3.17120 0.00000 -0.00015 0.00019 0.00004 3.17124 A31 3.16150 0.00000 0.00011 -0.00014 -0.00003 3.16147 A32 3.15000 0.00000 0.00018 -0.00033 -0.00016 3.14984 A33 3.14987 0.00000 0.00027 -0.00027 0.00001 3.14987 A34 3.10491 0.00000 -0.00023 0.00001 -0.00022 3.10469 A35 3.17488 0.00000 0.00044 -0.00008 0.00036 3.17524 D1 -0.41862 0.00000 -0.00221 -0.00196 -0.00418 -0.42279 D2 1.67151 0.00000 -0.00268 -0.00197 -0.00465 1.66686 D3 -2.46338 0.00000 -0.00238 -0.00180 -0.00419 -2.46757 D4 1.14774 0.00000 -0.00229 -0.00183 -0.00412 1.14362 D5 -3.04533 0.00000 -0.00275 -0.00184 -0.00459 -3.04992 D6 -0.89703 0.00000 -0.00246 -0.00167 -0.00413 -0.90116 D7 -1.97270 0.00000 -0.00217 -0.00196 -0.00414 -1.97684 D8 0.11742 0.00000 -0.00263 -0.00198 -0.00461 0.11281 D9 2.26572 0.00000 -0.00234 -0.00181 -0.00415 2.26157 D10 2.75081 0.00000 -0.00235 -0.00178 -0.00412 2.74668 D11 -1.44226 0.00000 -0.00281 -0.00179 -0.00460 -1.44685 D12 0.70604 0.00000 -0.00251 -0.00162 -0.00413 0.70191 D13 1.66332 0.00000 0.00329 0.00150 0.00479 1.66811 D14 -0.42583 0.00000 0.00304 0.00115 0.00419 -0.42164 D15 -2.47077 0.00000 0.00288 0.00144 0.00432 -2.46645 D16 0.10928 0.00000 0.00331 0.00148 0.00479 0.11407 D17 -1.97987 0.00000 0.00306 0.00113 0.00419 -1.97568 D18 2.25837 0.00000 0.00290 0.00142 0.00432 2.26270 D19 -3.05330 0.00000 0.00314 0.00148 0.00462 -3.04868 D20 1.14073 0.00000 0.00289 0.00113 0.00402 1.14475 D21 -0.90421 0.00000 0.00273 0.00143 0.00415 -0.90006 D22 -1.45026 0.00000 0.00314 0.00155 0.00470 -1.44556 D23 2.74378 0.00000 0.00289 0.00121 0.00410 2.74788 D24 0.69884 0.00000 0.00273 0.00150 0.00423 0.70307 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.015267 0.001800 NO RMS Displacement 0.004283 0.001200 NO Predicted change in Energy=-6.501206D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013365 0.017605 -0.020155 2 6 0 -0.014566 -0.039294 1.990722 3 6 0 1.995569 0.029356 0.084444 4 6 0 -0.020856 2.073278 0.071779 5 6 0 0.035004 -2.038989 -0.068974 6 8 0 0.002941 3.243112 0.156114 7 8 0 3.166596 0.026271 0.188789 8 8 0 0.028227 -0.063534 3.165364 9 8 0 0.092969 -3.210665 -0.066970 10 15 0 0.141950 0.164151 -2.523076 11 15 0 -2.523536 -0.075881 0.001418 12 17 0 -3.725981 1.805459 -0.122018 13 17 0 -3.456875 -0.986653 1.822528 14 17 0 -3.549656 -1.304891 -1.564898 15 17 0 2.027712 1.055683 -3.339274 16 17 0 0.044164 -1.688043 -3.772218 17 17 0 -1.342997 1.447821 -3.601884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011683 0.000000 3 C 2.011689 2.771146 0.000000 4 C 2.057742 2.854005 2.871192 0.000000 5 C 2.057742 2.871164 2.854015 4.115054 0.000000 6 O 3.230361 3.760357 3.782053 1.173111 5.286992 7 O 3.186829 3.656645 1.175671 3.789958 3.760133 8 O 3.186824 1.175671 3.656656 3.760138 3.789909 9 O 3.230360 3.781965 3.760393 5.286990 1.173111 10 P 2.512013 4.521091 3.202067 3.225608 3.299679 11 P 2.512004 3.202125 4.521093 3.299582 3.225660 12 Cl 4.121931 4.652030 5.994439 3.719843 5.378439 13 Cl 4.032589 3.574251 5.812259 4.922857 4.108334 14 Cl 4.079287 5.171173 5.937176 5.152006 3.953034 15 Cl 4.032388 5.811948 3.574385 4.106996 4.923692 16 Cl 4.121955 5.994439 4.650944 5.378483 3.719847 17 Cl 4.079488 5.937464 5.171757 3.954118 5.151523 6 7 8 9 10 6 O 0.000000 7 O 4.511967 0.000000 8 O 4.471032 4.326364 0.000000 9 O 6.458260 4.471057 4.511830 0.000000 10 P 4.083795 4.064690 5.694131 4.174236 0.000000 11 P 4.174055 5.694132 4.064751 4.083828 3.679062 12 Cl 4.006128 7.125288 5.328610 6.304674 4.839407 13 Cl 5.712983 6.896773 3.847245 4.595414 5.758486 14 Cl 6.022222 7.067916 6.059504 4.375441 4.087071 15 Cl 4.593723 3.847593 6.896442 5.714275 2.239890 16 Cl 6.304743 5.327102 7.125260 4.006198 2.236189 17 Cl 4.376890 6.060233 7.068245 6.021554 2.239800 11 12 13 14 15 11 P 0.000000 12 Cl 2.236191 0.000000 13 Cl 2.239881 3.413146 0.000000 14 Cl 2.239806 3.433259 3.403606 0.000000 15 Cl 5.757996 6.634598 7.803591 6.310924 0.000000 16 Cl 4.840710 6.304166 6.637048 4.234928 3.413200 17 Cl 4.086456 4.232727 6.310260 4.073829 3.403589 16 17 16 Cl 0.000000 17 Cl 3.433202 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 1.042142 -0.000006 2 6 0 -1.383351 2.500627 -0.077841 3 6 0 1.383428 2.500551 0.077682 4 6 0 0.097737 1.071737 -2.055212 5 6 0 -0.097787 1.071968 2.055195 6 8 0 0.151735 1.131113 -3.225575 7 8 0 2.159324 3.382283 0.129969 8 8 0 -2.159211 3.382388 -0.130188 9 8 0 -0.151911 1.131514 3.225543 10 15 0 1.839284 -0.668524 0.028787 11 15 0 -1.839329 -0.668486 -0.028727 12 17 0 -2.473063 -1.614859 -1.953125 13 17 0 -3.836385 0.024046 0.712378 14 17 0 -1.608173 -2.491667 1.251628 15 17 0 3.835618 0.023617 -0.714649 16 17 0 2.474709 -1.613028 1.953544 17 17 0 1.607380 -2.492961 -1.249632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316193 0.1748511 0.1495773 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6175615124 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= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12077. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.577071928 A.U. after 21 cycles Convg = 0.6413D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12077. 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 0.000002961 0.000003835 -0.000002435 2 6 -0.000000978 -0.000004483 -0.000002172 3 6 -0.000004863 0.000001383 -0.000000226 4 6 0.000002077 -0.000004226 0.000003377 5 6 -0.000000807 0.000003164 0.000007947 6 8 -0.000002809 0.000004593 -0.000001866 7 8 0.000003799 0.000000003 -0.000000381 8 8 0.000000384 0.000001337 0.000001967 9 8 0.000000004 -0.000003773 -0.000006573 10 15 0.000000725 0.000002245 0.000000108 11 15 -0.000000852 -0.000002759 -0.000000507 12 17 -0.000002298 0.000000442 0.000001198 13 17 0.000000616 -0.000000863 0.000000628 14 17 0.000000860 0.000000125 -0.000000653 15 17 0.000000242 -0.000000229 -0.000000145 16 17 0.000001225 -0.000001241 -0.000001185 17 17 -0.000000283 0.000000445 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007947 RMS 0.000002536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010187 RMS 0.000002178 Search for a local minimum. Step number 18 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 17 15 18 Trust test= 1.75D-02 RLast= 5.68D-03 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00042 0.00184 0.03456 0.04271 0.04580 Eigenvalues --- 0.05101 0.05601 0.08365 0.09214 0.10046 Eigenvalues --- 0.10339 0.10681 0.11312 0.11344 0.11422 Eigenvalues --- 0.11565 0.11708 0.13720 0.13797 0.14105 Eigenvalues --- 0.14495 0.15429 0.15700 0.16133 0.16270 Eigenvalues --- 0.17310 0.19128 0.23706 0.24490 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25001 Eigenvalues --- 0.25003 0.25021 0.25036 0.25094 0.25251 Eigenvalues --- 0.25718 1.07615 1.08640 1.08938 1.20256 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=-1.54755309D-07. Quartic linear search produced a step of -0.64306. Iteration 1 RMS(Cart)= 0.00421879 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80153 0.00000 -0.00005 0.00006 0.00001 3.80153 R2 3.80154 0.00000 -0.00005 0.00003 -0.00002 3.80152 R3 3.88857 0.00000 0.00000 0.00000 0.00001 3.88858 R4 3.88857 0.00000 0.00001 -0.00001 0.00000 3.88857 R5 4.74702 0.00000 0.00014 -0.00012 0.00002 4.74703 R6 4.74700 0.00000 0.00013 -0.00011 0.00002 4.74702 R7 2.22170 0.00000 0.00001 -0.00001 0.00000 2.22170 R8 2.22170 0.00000 0.00001 -0.00001 0.00000 2.22169 R9 2.21686 0.00000 0.00001 -0.00001 0.00000 2.21685 R10 2.21686 0.00000 0.00001 0.00000 0.00001 2.21687 R11 4.23278 0.00000 0.00002 -0.00007 -0.00005 4.23273 R12 4.22578 0.00000 0.00013 -0.00009 0.00004 4.22582 R13 4.23261 0.00000 -0.00005 0.00007 0.00003 4.23263 R14 4.22579 0.00000 0.00010 -0.00008 0.00002 4.22581 R15 4.23276 0.00000 -0.00002 0.00006 0.00004 4.23280 R16 4.23262 0.00000 -0.00003 -0.00003 -0.00006 4.23256 A1 1.51956 0.00000 0.00003 -0.00003 0.00000 1.51956 A2 1.55439 0.00000 -0.00002 0.00002 0.00000 1.55439 A3 1.56626 0.00000 -0.00001 0.00015 0.00014 1.56640 A4 1.56056 0.00000 -0.00003 -0.00020 -0.00023 1.56033 A5 1.56627 0.00000 -0.00009 0.00005 -0.00005 1.56623 A6 1.55439 0.00000 -0.00001 0.00003 0.00002 1.55442 A7 1.56052 0.00000 0.00002 0.00019 0.00021 1.56073 A8 1.55726 0.00000 0.00007 -0.00015 -0.00008 1.55718 A9 1.60396 0.00000 -0.00004 0.00005 0.00001 1.60397 A10 1.60402 0.00000 -0.00006 -0.00001 -0.00007 1.60395 A11 1.55729 0.00000 0.00015 -0.00013 0.00002 1.55731 A12 1.64337 0.00001 -0.00002 0.00005 0.00003 1.64340 A13 2.02455 0.00000 0.00002 0.00048 0.00050 2.02506 A14 2.10082 0.00000 0.00008 0.00005 0.00013 2.10096 A15 2.06276 0.00000 -0.00007 -0.00059 -0.00067 2.06209 A16 1.73447 0.00000 -0.00010 0.00000 -0.00010 1.73436 A17 1.72596 0.00000 0.00011 -0.00004 0.00007 1.72603 A18 1.74839 0.00000 -0.00006 0.00014 0.00008 1.74847 A19 2.10081 0.00000 -0.00010 -0.00010 -0.00019 2.10061 A20 2.02473 0.00000 -0.00010 -0.00039 -0.00049 2.02423 A21 2.06259 0.00000 0.00020 0.00052 0.00072 2.06331 A22 1.73443 0.00000 -0.00001 0.00008 0.00008 1.73451 A23 1.74842 0.00000 -0.00008 -0.00001 -0.00009 1.74833 A24 1.72597 0.00000 0.00009 -0.00013 -0.00003 1.72594 A25 3.17884 0.00000 -0.00002 0.00001 -0.00001 3.17883 A26 3.17886 0.00000 -0.00007 0.00008 0.00001 3.17887 A27 3.16491 0.00000 0.00007 -0.00004 0.00003 3.16493 A28 3.16701 0.00000 0.00007 -0.00005 0.00003 3.16704 A29 3.17128 0.00000 -0.00006 0.00013 0.00007 3.17135 A30 3.17124 0.00000 -0.00014 0.00010 -0.00004 3.17120 A31 3.16147 0.00000 0.00010 -0.00007 0.00003 3.16150 A32 3.14984 0.00000 0.00023 -0.00009 0.00014 3.14999 A33 3.14987 0.00000 0.00020 -0.00020 0.00000 3.14988 A34 3.10469 0.00000 -0.00003 0.00022 0.00019 3.10488 A35 3.17524 -0.00001 0.00010 -0.00041 -0.00031 3.17494 D1 -0.42279 0.00000 0.00100 0.00327 0.00427 -0.41853 D2 1.66686 0.00000 0.00095 0.00376 0.00472 1.67157 D3 -2.46757 0.00000 0.00088 0.00340 0.00428 -2.46329 D4 1.14362 0.00000 0.00090 0.00331 0.00422 1.14783 D5 -3.04992 0.00000 0.00086 0.00381 0.00467 -3.04525 D6 -0.90116 0.00000 0.00078 0.00345 0.00423 -0.89693 D7 -1.97684 0.00000 0.00101 0.00323 0.00423 -1.97260 D8 0.11281 0.00000 0.00096 0.00372 0.00468 0.11750 D9 2.26157 0.00000 0.00088 0.00336 0.00425 2.26582 D10 2.74668 0.00000 0.00086 0.00335 0.00422 2.75090 D11 -1.44685 0.00000 0.00082 0.00385 0.00467 -1.44219 D12 0.70191 0.00000 0.00074 0.00349 0.00423 0.70614 D13 1.66811 0.00000 -0.00057 -0.00396 -0.00453 1.66358 D14 -0.42164 0.00000 -0.00038 -0.00362 -0.00400 -0.42564 D15 -2.46645 0.00000 -0.00059 -0.00353 -0.00412 -2.47057 D16 0.11407 0.00000 -0.00056 -0.00397 -0.00453 0.10954 D17 -1.97568 0.00000 -0.00036 -0.00363 -0.00399 -1.97967 D18 2.26270 0.00000 -0.00057 -0.00354 -0.00411 2.25858 D19 -3.04868 0.00000 -0.00058 -0.00380 -0.00438 -3.05307 D20 1.14475 0.00000 -0.00039 -0.00346 -0.00385 1.14090 D21 -0.90006 0.00000 -0.00060 -0.00338 -0.00397 -0.90403 D22 -1.44556 0.00000 -0.00063 -0.00382 -0.00445 -1.45001 D23 2.74788 0.00000 -0.00043 -0.00349 -0.00392 2.74396 D24 0.70307 0.00000 -0.00064 -0.00340 -0.00404 0.69903 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.015384 0.001800 NO RMS Displacement 0.004219 0.001200 NO Predicted change in Energy=-6.414554D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013288 0.017987 -0.020184 2 6 0 -0.015196 -0.037707 1.990730 3 6 0 1.995589 0.030952 0.085151 4 6 0 -0.021892 2.073716 0.070509 5 6 0 0.036241 -2.038602 -0.068045 6 8 0 0.001293 3.243622 0.153972 7 8 0 3.166577 0.028596 0.189946 8 8 0 0.027165 -0.061092 3.165407 9 8 0 0.094889 -3.210247 -0.065768 10 15 0 0.142343 0.163295 -2.523166 11 15 0 -2.523422 -0.076847 0.001116 12 17 0 -3.726459 1.804599 -0.114921 13 17 0 -3.455269 -0.994436 1.819592 14 17 0 -3.550366 -1.300461 -1.568838 15 17 0 2.030875 1.047542 -3.340808 16 17 0 0.036832 -1.688631 -3.772110 17 17 0 -1.338611 1.452500 -3.600891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011685 0.000000 3 C 2.011679 2.771137 0.000000 4 C 2.057746 2.854015 2.871120 0.000000 5 C 2.057742 2.871372 2.854044 4.115062 0.000000 6 O 3.230366 3.760462 3.781958 1.173109 5.287003 7 O 3.186818 3.656624 1.175670 3.789869 3.760169 8 O 3.186829 1.175674 3.656658 3.760081 3.790230 9 O 3.230368 3.782369 3.760428 5.287010 1.173115 10 P 2.512023 4.521115 3.202399 3.225497 3.299580 11 P 2.512015 3.201765 4.521078 3.299605 3.225700 12 Cl 4.121722 4.647723 5.993971 3.718955 5.378689 13 Cl 4.031998 3.574734 5.811331 4.925538 4.104156 14 Cl 4.080142 5.173248 5.938515 5.150016 3.957396 15 Cl 4.033006 5.812871 3.573780 4.111444 4.920755 16 Cl 4.122137 5.994880 4.655337 5.378144 3.720562 17 Cl 4.078698 5.936192 5.169584 3.949537 5.153544 6 7 8 9 10 6 O 0.000000 7 O 4.511841 0.000000 8 O 4.471079 4.326352 0.000000 9 O 6.458288 4.471104 4.512457 0.000000 10 P 4.083550 4.065109 5.694162 4.173949 0.000000 11 P 4.174095 5.694108 4.064294 4.083898 3.679127 12 Cl 4.004900 7.124680 5.322692 6.305061 4.843671 13 Cl 5.716926 6.895737 3.848337 4.589992 5.756970 14 Cl 6.019223 7.069444 6.062000 4.381139 4.085269 15 Cl 4.599507 3.846335 6.897446 5.709878 2.239863 16 Cl 6.304166 5.333110 7.125877 4.006951 2.236208 17 Cl 4.370636 6.057612 7.066760 6.024386 2.239813 11 12 13 14 15 11 P 0.000000 12 Cl 2.236202 0.000000 13 Cl 2.239902 3.413279 0.000000 14 Cl 2.239777 3.433115 3.403550 0.000000 15 Cl 5.759717 6.642769 7.803665 6.308982 0.000000 16 Cl 4.836319 6.303971 6.629013 4.227656 3.413045 17 Cl 4.088660 4.240021 6.312636 4.074297 3.403685 16 17 16 Cl 0.000000 17 Cl 3.433346 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 -0.000031 1.042145 -0.000166 2 6 0 1.383797 2.500173 0.077631 3 6 0 -1.382974 2.501009 -0.077862 4 6 0 -0.097823 1.071868 2.055040 5 6 0 0.097558 1.071668 -2.055381 6 8 0 -0.151978 1.131211 3.225395 7 8 0 -2.158564 3.383009 -0.130157 8 8 0 2.159954 3.381671 0.130084 9 8 0 0.151373 1.130860 -3.225765 10 15 0 -1.839553 -0.668294 -0.028718 11 15 0 1.839126 -0.668671 0.028678 12 17 0 2.478322 -1.608430 1.954524 13 17 0 3.833869 0.022365 -0.720075 14 17 0 1.605573 -2.496245 -1.244910 15 17 0 -3.838268 0.025528 0.706628 16 17 0 -2.469307 -1.619631 -1.951995 17 17 0 -1.610303 -2.488170 1.256684 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316230 0.1748476 0.1495766 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6169104706 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= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.577071866 A.U. after 21 cycles Convg = 0.7600D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3142 LenP2D= 12076. 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 0.000000046 0.000002104 0.000000370 2 6 0.000001004 -0.000000985 -0.000002281 3 6 -0.000000324 -0.000001450 -0.000000501 4 6 0.000001853 -0.000002462 -0.000000658 5 6 -0.000001966 0.000002911 -0.000002742 6 8 -0.000001878 0.000002225 0.000001998 7 8 0.000001008 0.000000695 0.000000385 8 8 -0.000000418 -0.000002251 0.000002109 9 8 0.000000316 -0.000002633 0.000000511 10 15 -0.000001823 -0.000001681 -0.000000735 11 15 0.000001029 0.000003666 0.000002779 12 17 -0.000001357 -0.000001245 -0.000000533 13 17 -0.000000447 0.000000171 0.000000270 14 17 0.000001624 -0.000002267 -0.000000971 15 17 -0.000000077 0.000003140 0.000000210 16 17 0.000002452 0.000001002 -0.000000316 17 17 -0.000001043 -0.000000941 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006273 RMS 0.000001657 Search for a local minimum. Step number 19 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 17 15 19 18 Trust test=-9.55D-01 RLast= 2.10D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00041 0.00182 0.03444 0.04176 0.04576 Eigenvalues --- 0.05044 0.05532 0.08326 0.09213 0.09989 Eigenvalues --- 0.10342 0.10679 0.11271 0.11323 0.11395 Eigenvalues --- 0.11563 0.11704 0.13663 0.13722 0.13899 Eigenvalues --- 0.14489 0.15327 0.15586 0.15868 0.16158 Eigenvalues --- 0.17361 0.19038 0.23257 0.24422 0.24963 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25003 0.25008 0.25055 0.25081 0.25122 Eigenvalues --- 0.25698 1.07602 1.08641 1.08955 1.17382 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= 0.00000000D+00. Quartic linear search produced a step of -0.83337. Iteration 1 RMS(Cart)= 0.00353502 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80153 0.00000 0.00000 0.00000 0.00000 3.80153 R2 3.80152 0.00000 0.00002 0.00000 0.00001 3.80154 R3 3.88858 0.00000 -0.00001 0.00000 -0.00001 3.88857 R4 3.88857 0.00000 0.00000 0.00000 0.00000 3.88857 R5 4.74703 0.00000 -0.00001 -0.00001 -0.00002 4.74701 R6 4.74702 0.00000 -0.00002 0.00001 -0.00001 4.74701 R7 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 R8 2.22169 0.00000 0.00000 0.00000 0.00001 2.22170 R9 2.21685 0.00000 0.00000 0.00001 0.00001 2.21686 R10 2.21687 0.00000 -0.00001 0.00001 0.00000 2.21687 R11 4.23273 0.00000 0.00004 0.00000 0.00004 4.23277 R12 4.22582 0.00000 -0.00003 0.00000 -0.00003 4.22580 R13 4.23263 0.00000 -0.00002 0.00000 -0.00002 4.23261 R14 4.22581 0.00000 -0.00002 0.00001 -0.00001 4.22580 R15 4.23280 0.00000 -0.00003 0.00001 -0.00003 4.23278 R16 4.23256 0.00000 0.00005 0.00000 0.00005 4.23261 A1 1.51956 0.00000 0.00000 -0.00001 0.00000 1.51955 A2 1.55439 0.00000 0.00000 0.00002 0.00001 1.55441 A3 1.56640 0.00000 -0.00012 0.00001 -0.00011 1.56629 A4 1.56033 0.00000 0.00020 -0.00001 0.00019 1.56051 A5 1.56623 0.00000 0.00004 0.00001 0.00005 1.56628 A6 1.55442 0.00000 -0.00002 0.00001 -0.00001 1.55441 A7 1.56073 0.00000 -0.00017 -0.00001 -0.00019 1.56054 A8 1.55718 0.00000 0.00006 -0.00001 0.00005 1.55723 A9 1.60397 0.00000 -0.00001 0.00001 0.00000 1.60397 A10 1.60395 0.00000 0.00006 -0.00001 0.00005 1.60400 A11 1.55731 0.00000 -0.00002 -0.00003 -0.00005 1.55726 A12 1.64340 0.00000 -0.00002 0.00003 0.00000 1.64340 A13 2.02506 0.00000 -0.00042 0.00000 -0.00042 2.02464 A14 2.10096 0.00000 -0.00011 0.00000 -0.00011 2.10085 A15 2.06209 0.00000 0.00056 -0.00001 0.00055 2.06264 A16 1.73436 0.00000 0.00009 -0.00001 0.00007 1.73444 A17 1.72603 0.00000 -0.00006 0.00001 -0.00006 1.72597 A18 1.74847 0.00000 -0.00007 0.00002 -0.00005 1.74842 A19 2.10061 0.00000 0.00016 0.00003 0.00019 2.10080 A20 2.02423 0.00000 0.00041 -0.00002 0.00039 2.02463 A21 2.06331 -0.00001 -0.00060 -0.00001 -0.00061 2.06270 A22 1.73451 0.00000 -0.00006 -0.00001 -0.00007 1.73444 A23 1.74833 0.00000 0.00008 0.00001 0.00008 1.74842 A24 1.72594 0.00000 0.00003 0.00000 0.00003 1.72597 A25 3.17883 0.00000 0.00001 0.00000 0.00001 3.17884 A26 3.17887 0.00000 -0.00001 0.00000 -0.00001 3.17886 A27 3.16493 0.00000 -0.00002 -0.00003 -0.00005 3.16488 A28 3.16704 0.00000 -0.00002 -0.00001 -0.00004 3.16700 A29 3.17135 0.00000 -0.00006 -0.00001 -0.00006 3.17129 A30 3.17120 0.00000 0.00003 0.00002 0.00005 3.17125 A31 3.16150 0.00000 -0.00003 -0.00003 -0.00005 3.16145 A32 3.14999 0.00000 -0.00012 -0.00002 -0.00014 3.14985 A33 3.14988 0.00000 0.00000 -0.00002 -0.00002 3.14985 A34 3.10488 0.00000 -0.00016 0.00002 -0.00014 3.10474 A35 3.17494 0.00000 0.00026 -0.00006 0.00020 3.17514 D1 -0.41853 0.00000 -0.00355 -0.00013 -0.00368 -0.42221 D2 1.67157 0.00000 -0.00393 -0.00015 -0.00408 1.66750 D3 -2.46329 0.00000 -0.00357 -0.00013 -0.00370 -2.46698 D4 1.14783 0.00000 -0.00351 -0.00012 -0.00363 1.14420 D5 -3.04525 0.00000 -0.00389 -0.00013 -0.00402 -3.04927 D6 -0.89693 0.00000 -0.00353 -0.00012 -0.00364 -0.90057 D7 -1.97260 0.00000 -0.00353 -0.00014 -0.00367 -1.97627 D8 0.11750 0.00000 -0.00390 -0.00016 -0.00406 0.11343 D9 2.26582 0.00000 -0.00354 -0.00014 -0.00368 2.26214 D10 2.75090 0.00000 -0.00351 -0.00011 -0.00362 2.74728 D11 -1.44219 0.00000 -0.00389 -0.00013 -0.00402 -1.44620 D12 0.70614 0.00000 -0.00353 -0.00011 -0.00364 0.70250 D13 1.66358 0.00000 0.00378 -0.00010 0.00367 1.66725 D14 -0.42564 0.00000 0.00333 -0.00009 0.00324 -0.42240 D15 -2.47057 0.00000 0.00343 -0.00007 0.00336 -2.46721 D16 0.10954 0.00000 0.00377 -0.00012 0.00365 0.11320 D17 -1.97967 0.00000 0.00333 -0.00011 0.00322 -1.97645 D18 2.25858 0.00000 0.00343 -0.00009 0.00334 2.26192 D19 -3.05307 0.00000 0.00365 -0.00009 0.00356 -3.04951 D20 1.14090 0.00000 0.00321 -0.00009 0.00312 1.14403 D21 -0.90403 0.00000 0.00331 -0.00007 0.00324 -0.90078 D22 -1.45001 0.00000 0.00371 -0.00011 0.00360 -1.44641 D23 2.74396 0.00000 0.00326 -0.00010 0.00317 2.74713 D24 0.69903 0.00000 0.00337 -0.00008 0.00329 0.70232 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.013108 0.001800 NO RMS Displacement 0.003535 0.001200 NO Predicted change in Energy=-6.650371D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013355 0.017683 -0.020164 2 6 0 -0.014667 -0.039001 1.990722 3 6 0 1.995568 0.029584 0.084559 4 6 0 -0.020999 2.073367 0.071515 5 6 0 0.035123 -2.038911 -0.068819 6 8 0 0.002680 3.243219 0.155656 7 8 0 3.166590 0.026609 0.188982 8 8 0 0.028063 -0.063105 3.165371 9 8 0 0.093136 -3.210589 -0.066819 10 15 0 0.142053 0.163988 -2.523091 11 15 0 -2.523525 -0.076009 0.001396 12 17 0 -3.726106 1.805345 -0.120611 13 17 0 -3.456559 -0.988070 1.822025 14 17 0 -3.549795 -1.304017 -1.565600 15 17 0 2.028208 1.054479 -3.339504 16 17 0 0.043227 -1.688202 -3.772168 17 17 0 -1.342342 1.448418 -3.601760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011685 0.000000 3 C 2.011686 2.771138 0.000000 4 C 2.057741 2.854031 2.871195 0.000000 5 C 2.057740 2.871207 2.854039 4.115054 0.000000 6 O 3.230365 3.760417 3.782078 1.173114 5.286998 7 O 3.186828 3.656634 1.175673 3.789953 3.760175 8 O 3.186828 1.175673 3.656647 3.760168 3.789967 9 O 3.230364 3.782071 3.760436 5.286998 1.173115 10 P 2.512012 4.521093 3.202097 3.225569 3.299644 11 P 2.512010 3.202055 4.521091 3.299601 3.225616 12 Cl 4.121934 4.651249 5.994412 3.719753 5.378460 13 Cl 4.032475 3.574327 5.812065 4.923389 4.107482 14 Cl 4.079420 5.171540 5.937387 5.151628 3.953740 15 Cl 4.032486 5.812086 3.574309 4.107606 4.923294 16 Cl 4.121987 5.994507 4.651534 5.378422 3.719926 17 Cl 4.079343 5.937254 5.171429 3.953411 5.151751 6 7 8 9 10 6 O 0.000000 7 O 4.511987 0.000000 8 O 4.471108 4.326349 0.000000 9 O 6.458275 4.471130 4.511977 0.000000 10 P 4.083722 4.064731 5.694135 4.174139 0.000000 11 P 4.174061 5.694131 4.064665 4.083768 3.679122 12 Cl 4.005951 7.125238 5.327529 6.304688 4.840312 13 Cl 5.713749 6.896558 3.847432 4.594307 5.758236 14 Cl 6.021641 7.068165 6.059951 4.376334 4.086756 15 Cl 4.594507 3.847420 6.896591 5.713648 2.239884 16 Cl 6.304630 5.327915 7.125350 4.006215 2.236195 17 Cl 4.375908 6.059846 7.068010 6.021856 2.239802 11 12 13 14 15 11 P 0.000000 12 Cl 2.236197 0.000000 13 Cl 2.239888 3.413159 0.000000 14 Cl 2.239801 3.433251 3.403603 0.000000 15 Cl 5.758288 6.636053 7.803592 6.310575 0.000000 16 Cl 4.840162 6.304491 6.635788 4.233952 3.413158 17 Cl 4.086784 4.234162 6.310612 4.073659 3.403612 16 17 16 Cl 0.000000 17 Cl 3.433253 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000005 1.042126 -0.000015 2 6 0 1.383404 2.500551 0.077801 3 6 0 -1.383364 2.500603 -0.077747 4 6 0 -0.097790 1.071741 2.055188 5 6 0 0.097777 1.071835 -2.055216 6 8 0 -0.151822 1.131072 3.225554 7 8 0 -2.159215 3.382378 -0.130041 8 8 0 2.159304 3.382280 0.130143 9 8 0 0.151849 1.131236 -3.225577 10 15 0 -1.839351 -0.668482 -0.028771 11 15 0 1.839322 -0.668501 0.028734 12 17 0 2.474159 -1.613641 1.953382 13 17 0 3.835922 0.023801 -0.713835 14 17 0 1.607712 -2.492488 -1.250383 15 17 0 -3.836022 0.023901 0.713517 16 17 0 -2.474003 -1.613945 -1.953318 17 17 0 -1.607794 -2.492256 1.250660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316228 0.1748478 0.1495766 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6171041411 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= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.577071956 A.U. after 11 cycles Convg = 0.4908D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3143 LenP2D= 12076. 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 0.000002776 0.000001884 0.000000012 2 6 -0.000000741 -0.000003996 0.000000315 3 6 0.000000140 0.000002318 0.000000154 4 6 0.000000805 0.000002103 0.000002693 5 6 -0.000000198 -0.000002840 0.000003884 6 8 -0.000001904 -0.000001536 -0.000001136 7 8 -0.000000747 -0.000000700 -0.000000604 8 8 0.000000219 0.000001208 -0.000000973 9 8 0.000000057 0.000002042 -0.000003826 10 15 -0.000000270 0.000001177 -0.000000168 11 15 -0.000001126 -0.000000934 0.000000427 12 17 -0.000001195 -0.000000506 0.000000276 13 17 0.000000811 -0.000000729 -0.000000140 14 17 0.000000746 -0.000000135 -0.000000387 15 17 0.000000198 0.000000831 0.000000243 16 17 0.000000518 -0.000000198 -0.000000895 17 17 -0.000000090 0.000000012 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003996 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005494 RMS 0.000001210 Search for a local minimum. Step number 20 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 16 17 15 19 18 20 Trust test= 4.34D-01 RLast= 3.44D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00042 0.00176 0.03437 0.04057 0.04531 Eigenvalues --- 0.04713 0.05498 0.07949 0.09122 0.09504 Eigenvalues --- 0.10257 0.10523 0.11199 0.11281 0.11395 Eigenvalues --- 0.11524 0.11706 0.13123 0.13326 0.13724 Eigenvalues --- 0.14387 0.14939 0.15497 0.15807 0.16190 Eigenvalues --- 0.17460 0.18675 0.20850 0.24210 0.24842 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25003 0.25014 0.25042 0.25080 0.25121 Eigenvalues --- 0.25551 1.07626 1.08639 1.08996 1.20339 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= 0.00000000D+00. Quartic linear search produced a step of 0.00351. Iteration 1 RMS(Cart)= 0.00011228 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80153 0.00000 0.00000 0.00000 0.00000 3.80153 R2 3.80154 0.00000 0.00000 0.00000 0.00000 3.80153 R3 3.88857 0.00000 0.00000 0.00000 0.00000 3.88857 R4 3.88857 0.00000 0.00000 0.00000 0.00000 3.88857 R5 4.74701 0.00000 0.00000 0.00000 0.00000 4.74702 R6 4.74701 0.00000 0.00000 0.00001 0.00001 4.74702 R7 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 R8 2.22170 0.00000 0.00000 0.00000 0.00000 2.22170 R9 2.21686 0.00000 0.00000 0.00000 0.00000 2.21687 R10 2.21687 0.00000 0.00000 0.00000 0.00000 2.21687 R11 4.23277 0.00000 0.00000 0.00000 0.00000 4.23277 R12 4.22580 0.00000 0.00000 0.00000 0.00000 4.22580 R13 4.23261 0.00000 0.00000 0.00000 0.00000 4.23261 R14 4.22580 0.00000 0.00000 0.00000 0.00000 4.22580 R15 4.23278 0.00000 0.00000 0.00000 0.00000 4.23277 R16 4.23261 0.00000 0.00000 0.00000 0.00000 4.23261 A1 1.51955 0.00000 0.00000 0.00000 0.00000 1.51956 A2 1.55441 0.00000 0.00000 0.00001 0.00001 1.55442 A3 1.56629 0.00000 0.00000 0.00000 0.00000 1.56629 A4 1.56051 0.00000 0.00000 0.00000 0.00000 1.56051 A5 1.56628 0.00000 0.00000 0.00001 0.00001 1.56629 A6 1.55441 0.00000 0.00000 0.00001 0.00001 1.55442 A7 1.56054 0.00000 0.00000 -0.00002 -0.00002 1.56052 A8 1.55723 0.00000 0.00000 0.00000 0.00000 1.55724 A9 1.60397 0.00000 0.00000 0.00000 0.00000 1.60397 A10 1.60400 0.00000 0.00000 -0.00002 -0.00002 1.60398 A11 1.55726 0.00000 0.00000 -0.00002 -0.00002 1.55724 A12 1.64340 0.00000 0.00000 0.00002 0.00002 1.64342 A13 2.02464 0.00000 0.00000 -0.00001 -0.00001 2.02463 A14 2.10085 0.00000 0.00000 -0.00001 -0.00001 2.10083 A15 2.06264 0.00000 0.00000 0.00002 0.00002 2.06265 A16 1.73444 0.00000 0.00000 -0.00001 -0.00001 1.73443 A17 1.72597 0.00000 0.00000 0.00000 0.00000 1.72597 A18 1.74842 0.00000 0.00000 0.00001 0.00001 1.74843 A19 2.10080 0.00000 0.00000 0.00002 0.00002 2.10082 A20 2.02463 0.00000 0.00000 0.00000 0.00000 2.02463 A21 2.06270 0.00000 0.00000 -0.00003 -0.00002 2.06268 A22 1.73444 0.00000 0.00000 -0.00001 -0.00001 1.73443 A23 1.74842 0.00000 0.00000 0.00001 0.00001 1.74842 A24 1.72597 0.00000 0.00000 0.00000 0.00000 1.72597 A25 3.17884 0.00000 0.00000 0.00000 0.00000 3.17884 A26 3.17886 0.00000 0.00000 0.00000 0.00000 3.17886 A27 3.16488 0.00000 0.00000 -0.00002 -0.00002 3.16486 A28 3.16700 0.00000 0.00000 -0.00001 -0.00001 3.16699 A29 3.17129 0.00000 0.00000 -0.00002 -0.00002 3.17127 A30 3.17125 0.00000 0.00000 0.00001 0.00001 3.17126 A31 3.16145 0.00000 0.00000 -0.00002 -0.00002 3.16143 A32 3.14985 0.00000 0.00000 0.00001 0.00001 3.14986 A33 3.14985 0.00000 0.00000 0.00001 0.00001 3.14986 A34 3.10474 0.00000 0.00000 0.00002 0.00002 3.10476 A35 3.17514 -0.00001 0.00000 -0.00004 -0.00004 3.17510 D1 -0.42221 0.00000 0.00000 -0.00013 -0.00013 -0.42234 D2 1.66750 0.00000 0.00000 -0.00016 -0.00016 1.66734 D3 -2.46698 0.00000 0.00000 -0.00014 -0.00014 -2.46713 D4 1.14420 0.00000 0.00000 -0.00012 -0.00012 1.14408 D5 -3.04927 0.00000 0.00000 -0.00015 -0.00015 -3.04942 D6 -0.90057 0.00000 0.00000 -0.00013 -0.00013 -0.90070 D7 -1.97627 0.00000 0.00000 -0.00014 -0.00014 -1.97641 D8 0.11343 0.00000 0.00000 -0.00017 -0.00017 0.11327 D9 2.26214 0.00000 0.00000 -0.00015 -0.00015 2.26199 D10 2.74728 0.00000 0.00000 -0.00012 -0.00012 2.74716 D11 -1.44620 0.00000 0.00000 -0.00015 -0.00015 -1.44635 D12 0.70250 0.00000 0.00000 -0.00013 -0.00013 0.70237 D13 1.66725 0.00000 0.00000 0.00008 0.00008 1.66733 D14 -0.42240 0.00000 0.00000 0.00007 0.00007 -0.42233 D15 -2.46721 0.00000 0.00000 0.00009 0.00008 -2.46712 D16 0.11320 0.00000 0.00000 0.00007 0.00006 0.11326 D17 -1.97645 0.00000 0.00000 0.00006 0.00006 -1.97640 D18 2.26192 0.00000 0.00000 0.00007 0.00007 2.26199 D19 -3.04951 0.00000 0.00000 0.00008 0.00008 -3.04943 D20 1.14403 0.00000 0.00000 0.00007 0.00007 1.14409 D21 -0.90078 0.00000 0.00000 0.00009 0.00008 -0.90070 D22 -1.44641 0.00000 0.00000 0.00006 0.00006 -1.44635 D23 2.74713 0.00000 0.00000 0.00005 0.00005 2.74718 D24 0.70232 0.00000 0.00000 0.00007 0.00007 0.70238 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.997338D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0117 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0117 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0577 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0577 -DE/DX = 0.0 ! ! R5 R(1,10) 2.512 -DE/DX = 0.0 ! ! R6 R(1,11) 2.512 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1757 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1757 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1731 -DE/DX = 0.0 ! ! R10 R(5,9) 1.1731 -DE/DX = 0.0 ! ! R11 R(10,15) 2.2399 -DE/DX = 0.0 ! ! R12 R(10,16) 2.2362 -DE/DX = 0.0 ! ! R13 R(10,17) 2.2398 -DE/DX = 0.0 ! ! R14 R(11,12) 2.2362 -DE/DX = 0.0 ! ! R15 R(11,13) 2.2399 -DE/DX = 0.0 ! ! R16 R(11,14) 2.2398 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.0641 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.0609 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.7416 -DE/DX = 0.0 ! ! A4 A(2,1,11) 89.4109 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.741 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.0613 -DE/DX = 0.0 ! ! A7 A(3,1,10) 89.4123 -DE/DX = 0.0 ! ! A8 A(4,1,10) 89.2229 -DE/DX = 0.0 ! ! A9 A(4,1,11) 91.9006 -DE/DX = 0.0 ! ! A10 A(5,1,10) 91.9022 -DE/DX = 0.0 ! ! A11 A(5,1,11) 89.2247 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.1602 -DE/DX = 0.0 ! ! A13 A(1,10,15) 116.0032 -DE/DX = 0.0 ! ! A14 A(1,10,16) 120.3697 -DE/DX = 0.0 ! ! A15 A(1,10,17) 118.1803 -DE/DX = 0.0 ! ! A16 A(15,10,16) 99.376 -DE/DX = 0.0 ! ! A17 A(15,10,17) 98.891 -DE/DX = 0.0 ! ! A18 A(16,10,17) 100.177 -DE/DX = 0.0 ! ! A19 A(1,11,12) 120.3671 -DE/DX = 0.0 ! ! A20 A(1,11,13) 116.0026 -DE/DX = 0.0 ! ! A21 A(1,11,14) 118.184 -DE/DX = 0.0 ! ! A22 A(12,11,13) 99.3759 -DE/DX = 0.0 ! ! A23 A(12,11,14) 100.1769 -DE/DX = 0.0 ! ! A24 A(13,11,14) 98.8906 -DE/DX = 0.0 ! ! A25 L(1,2,8,11,-1) 182.1341 -DE/DX = 0.0 ! ! A26 L(1,3,7,10,-1) 182.1353 -DE/DX = 0.0 ! ! A27 L(1,4,6,11,-1) 181.3344 -DE/DX = 0.0 ! ! A28 L(1,5,9,11,-1) 181.4558 -DE/DX = 0.0 ! ! A29 L(2,1,10,3,-2) 181.7015 -DE/DX = 0.0 ! ! A30 L(3,1,11,2,-2) 181.6994 -DE/DX = 0.0 ! ! A31 L(4,1,5,2,-2) 181.1379 -DE/DX = 0.0 ! ! A32 L(1,2,8,11,-2) 180.4731 -DE/DX = 0.0 ! ! A33 L(1,3,7,10,-2) 180.4733 -DE/DX = 0.0 ! ! A34 L(1,4,6,11,-2) 177.8887 -DE/DX = 0.0 ! ! A35 L(1,5,9,11,-2) 181.9218 -DE/DX = 0.0 ! ! D1 D(3,1,10,15) -24.1909 -DE/DX = 0.0 ! ! D2 D(3,1,10,16) 95.5405 -DE/DX = 0.0 ! ! D3 D(3,1,10,17) -141.3478 -DE/DX = 0.0 ! ! D4 D(4,1,10,15) 65.5581 -DE/DX = 0.0 ! ! D5 D(4,1,10,16) -174.7105 -DE/DX = 0.0 ! ! D6 D(4,1,10,17) -51.5988 -DE/DX = 0.0 ! ! D7 D(5,1,10,15) -113.2321 -DE/DX = 0.0 ! ! D8 D(5,1,10,16) 6.4993 -DE/DX = 0.0 ! ! D9 D(5,1,10,17) 129.611 -DE/DX = 0.0 ! ! D10 D(11,1,10,15) 157.4073 -DE/DX = 0.0 ! ! D11 D(11,1,10,16) -82.8613 -DE/DX = 0.0 ! ! D12 D(11,1,10,17) 40.2504 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 95.5267 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) -24.2017 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) -141.3606 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 6.4858 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -113.2425 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 129.5986 -DE/DX = 0.0 ! ! D19 D(5,1,11,12) -174.7238 -DE/DX = 0.0 ! ! D20 D(5,1,11,13) 65.5478 -DE/DX = 0.0 ! ! D21 D(5,1,11,14) -51.6111 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) -82.8729 -DE/DX = 0.0 ! ! D23 D(10,1,11,13) 157.3988 -DE/DX = 0.0 ! ! D24 D(10,1,11,14) 40.2399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013355 0.017683 -0.020164 2 6 0 -0.014667 -0.039001 1.990722 3 6 0 1.995568 0.029584 0.084559 4 6 0 -0.020999 2.073367 0.071515 5 6 0 0.035123 -2.038911 -0.068819 6 8 0 0.002680 3.243219 0.155656 7 8 0 3.166590 0.026609 0.188982 8 8 0 0.028063 -0.063105 3.165371 9 8 0 0.093136 -3.210589 -0.066819 10 15 0 0.142053 0.163988 -2.523091 11 15 0 -2.523525 -0.076009 0.001396 12 17 0 -3.726106 1.805345 -0.120611 13 17 0 -3.456559 -0.988070 1.822025 14 17 0 -3.549795 -1.304017 -1.565600 15 17 0 2.028208 1.054479 -3.339504 16 17 0 0.043227 -1.688202 -3.772168 17 17 0 -1.342342 1.448418 -3.601760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011685 0.000000 3 C 2.011686 2.771138 0.000000 4 C 2.057741 2.854031 2.871195 0.000000 5 C 2.057740 2.871207 2.854039 4.115054 0.000000 6 O 3.230365 3.760417 3.782078 1.173114 5.286998 7 O 3.186828 3.656634 1.175673 3.789953 3.760175 8 O 3.186828 1.175673 3.656647 3.760168 3.789967 9 O 3.230364 3.782071 3.760436 5.286998 1.173115 10 P 2.512012 4.521093 3.202097 3.225569 3.299644 11 P 2.512010 3.202055 4.521091 3.299601 3.225616 12 Cl 4.121934 4.651249 5.994412 3.719753 5.378460 13 Cl 4.032475 3.574327 5.812065 4.923389 4.107482 14 Cl 4.079420 5.171540 5.937387 5.151628 3.953740 15 Cl 4.032486 5.812086 3.574309 4.107606 4.923294 16 Cl 4.121987 5.994507 4.651534 5.378422 3.719926 17 Cl 4.079343 5.937254 5.171429 3.953411 5.151751 6 7 8 9 10 6 O 0.000000 7 O 4.511987 0.000000 8 O 4.471108 4.326349 0.000000 9 O 6.458275 4.471130 4.511977 0.000000 10 P 4.083722 4.064731 5.694135 4.174139 0.000000 11 P 4.174061 5.694131 4.064665 4.083768 3.679122 12 Cl 4.005951 7.125238 5.327529 6.304688 4.840312 13 Cl 5.713749 6.896558 3.847432 4.594307 5.758236 14 Cl 6.021641 7.068165 6.059951 4.376334 4.086756 15 Cl 4.594507 3.847420 6.896591 5.713648 2.239884 16 Cl 6.304630 5.327915 7.125350 4.006215 2.236195 17 Cl 4.375908 6.059846 7.068010 6.021856 2.239802 11 12 13 14 15 11 P 0.000000 12 Cl 2.236197 0.000000 13 Cl 2.239888 3.413159 0.000000 14 Cl 2.239801 3.433251 3.403603 0.000000 15 Cl 5.758288 6.636053 7.803592 6.310575 0.000000 16 Cl 4.840162 6.304491 6.635788 4.233952 3.413158 17 Cl 4.086784 4.234162 6.310612 4.073659 3.403612 16 17 16 Cl 0.000000 17 Cl 3.433253 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000005 1.042126 -0.000015 2 6 0 1.383404 2.500551 0.077801 3 6 0 -1.383364 2.500603 -0.077747 4 6 0 -0.097790 1.071741 2.055188 5 6 0 0.097777 1.071835 -2.055216 6 8 0 -0.151822 1.131072 3.225554 7 8 0 -2.159215 3.382378 -0.130041 8 8 0 2.159304 3.382280 0.130143 9 8 0 0.151849 1.131236 -3.225577 10 15 0 -1.839351 -0.668482 -0.028771 11 15 0 1.839322 -0.668501 0.028734 12 17 0 2.474159 -1.613641 1.953382 13 17 0 3.835922 0.023801 -0.713835 14 17 0 1.607712 -2.492488 -1.250383 15 17 0 -3.836022 0.023901 0.713517 16 17 0 -2.474003 -1.613945 -1.953318 17 17 0 -1.607794 -2.492256 1.250660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316228 0.1748478 0.1495766 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28270 -19.28270 -19.27748 -19.27747 -10.37014 Alpha occ. eigenvalues -- -10.37013 -10.36916 -10.36915 -2.52824 -1.55592 Alpha occ. eigenvalues -- -1.55554 -1.55324 -1.20004 -1.19933 -1.19425 Alpha occ. eigenvalues -- -1.19366 -0.90609 -0.90424 -0.85185 -0.85162 Alpha occ. eigenvalues -- -0.85119 -0.85036 -0.67656 -0.66747 -0.62026 Alpha occ. eigenvalues -- -0.60259 -0.59876 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50987 -0.50941 -0.50317 -0.50113 -0.49654 Alpha occ. eigenvalues -- -0.49414 -0.49193 -0.48893 -0.48684 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46215 -0.44286 -0.43837 Alpha occ. eigenvalues -- -0.43803 -0.37983 -0.37949 -0.37611 -0.37533 Alpha occ. eigenvalues -- -0.36163 -0.36010 -0.35820 -0.35707 -0.35561 Alpha occ. eigenvalues -- -0.35403 -0.35303 -0.35126 -0.29475 -0.29375 Alpha occ. eigenvalues -- -0.29330 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13717 -0.13173 -0.12985 Alpha virt. eigenvalues -- -0.12587 -0.09879 -0.09819 -0.06681 -0.06492 Alpha virt. eigenvalues -- -0.05928 -0.04775 -0.03322 -0.03178 -0.00786 Alpha virt. eigenvalues -- 0.00264 0.01556 0.01886 0.02847 0.05631 Alpha virt. eigenvalues -- 0.17513 0.20347 0.21441 0.21962 0.24194 Alpha virt. eigenvalues -- 0.24423 0.27065 0.28817 0.29064 0.30728 Alpha virt. eigenvalues -- 0.32210 0.32900 0.35756 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42700 0.45912 0.47469 0.47540 Alpha virt. eigenvalues -- 0.47956 0.49207 0.51454 0.52553 0.52708 Alpha virt. eigenvalues -- 0.56707 0.57113 0.57417 0.62459 0.62882 Alpha virt. eigenvalues -- 0.63730 0.63919 0.64764 0.65390 0.65604 Alpha virt. eigenvalues -- 0.66646 0.67118 0.67697 0.68676 0.69284 Alpha virt. eigenvalues -- 0.70515 0.71565 0.71663 0.72332 0.72472 Alpha virt. eigenvalues -- 0.73334 0.75737 0.76855 0.77031 0.78512 Alpha virt. eigenvalues -- 0.79532 0.79792 0.79952 0.82039 0.82680 Alpha virt. eigenvalues -- 0.83240 0.86247 0.89188 0.89951 0.91646 Alpha virt. eigenvalues -- 0.93952 1.19157 1.19826 1.23418 1.63284 Alpha virt. eigenvalues -- 1.74868 1.76748 1.77346 5.93375 6.26392 Alpha virt. eigenvalues -- 6.32630 6.39283 6.84748 7.80023 12.49337 Alpha virt. eigenvalues -- 15.33209 17.56825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167430 -0.017954 -0.017964 -0.033392 -0.033395 0.009023 2 C -0.017954 5.433642 -0.018615 -0.010894 -0.010023 -0.000203 3 C -0.017964 -0.018615 5.433653 -0.010023 -0.010894 0.000009 4 C -0.033392 -0.010894 -0.010023 5.385384 -0.009486 0.593914 5 C -0.033395 -0.010023 -0.010894 -0.009486 5.385390 0.000014 6 O 0.009023 -0.000203 0.000009 0.593914 0.000014 7.481997 7 O 0.007013 -0.000443 0.585602 -0.000032 -0.000423 0.000035 8 O 0.007013 0.585601 -0.000443 -0.000423 -0.000032 0.000048 9 O 0.009025 0.000009 -0.000203 0.000014 0.593911 0.000000 10 P -0.015780 -0.007431 0.001708 0.007010 0.009831 -0.001124 11 P -0.015773 0.001705 -0.007431 0.009829 0.007012 -0.001105 12 Cl -0.041248 0.000246 0.000114 -0.000951 -0.000043 0.000161 13 Cl -0.042573 -0.000304 0.000173 -0.000227 -0.001107 0.000001 14 Cl -0.044335 0.000087 0.000128 -0.000044 -0.000864 0.000000 15 Cl -0.042571 0.000173 -0.000304 -0.001107 -0.000227 0.000069 16 Cl -0.041246 0.000114 0.000246 -0.000043 -0.000950 0.000000 17 Cl -0.044337 0.000128 0.000087 -0.000864 -0.000044 0.000095 7 8 9 10 11 12 1 Mo 0.007013 0.007013 0.009025 -0.015780 -0.015773 -0.041248 2 C -0.000443 0.585601 0.000009 -0.007431 0.001705 0.000246 3 C 0.585602 -0.000443 -0.000203 0.001708 -0.007431 0.000114 4 C -0.000032 -0.000423 0.000014 0.007010 0.009829 -0.000951 5 C -0.000423 -0.000032 0.593911 0.009831 0.007012 -0.000043 6 O 0.000035 0.000048 0.000000 -0.001124 -0.001105 0.000161 7 O 7.494510 0.000067 0.000048 -0.001250 0.000025 0.000000 8 O 0.000067 7.494511 0.000035 0.000025 -0.001250 0.000003 9 O 0.000048 0.000035 7.482002 -0.001104 -0.001124 0.000000 10 P -0.001250 0.000025 -0.001104 4.220390 0.001820 -0.000309 11 P 0.000025 -0.001250 -0.001124 0.001820 4.220380 0.159410 12 Cl 0.000000 0.000003 0.000000 -0.000309 0.159410 7.063972 13 Cl 0.000000 0.000047 0.000069 0.000061 0.156398 -0.034009 14 Cl 0.000000 0.000000 0.000095 -0.001861 0.155004 -0.032102 15 Cl 0.000047 0.000000 0.000001 0.156398 0.000061 0.000000 16 Cl 0.000003 0.000000 0.000161 0.159409 -0.000309 0.000000 17 Cl 0.000000 0.000000 0.000000 0.155003 -0.001861 0.000036 13 14 15 16 17 1 Mo -0.042573 -0.044335 -0.042571 -0.041246 -0.044337 2 C -0.000304 0.000087 0.000173 0.000114 0.000128 3 C 0.000173 0.000128 -0.000304 0.000246 0.000087 4 C -0.000227 -0.000044 -0.001107 -0.000043 -0.000864 5 C -0.001107 -0.000864 -0.000227 -0.000950 -0.000044 6 O 0.000001 0.000000 0.000069 0.000000 0.000095 7 O 0.000000 0.000000 0.000047 0.000003 0.000000 8 O 0.000047 0.000000 0.000000 0.000000 0.000000 9 O 0.000069 0.000095 0.000001 0.000161 0.000000 10 P 0.000061 -0.001861 0.156398 0.159409 0.155003 11 P 0.156398 0.155004 0.000061 -0.000309 -0.001861 12 Cl -0.034009 -0.032102 0.000000 0.000000 0.000036 13 Cl 7.077901 -0.034088 0.000000 0.000000 0.000000 14 Cl -0.034088 7.080463 0.000000 0.000036 -0.000047 15 Cl 0.000000 0.000000 7.077897 -0.034009 -0.034087 16 Cl 0.000000 0.000036 -0.034009 7.063970 -0.032102 17 Cl 0.000000 -0.000047 -0.034087 -0.032102 7.080468 Mulliken atomic charges: 1 1 Mo 0.191064 2 C 0.044162 3 C 0.044159 4 C 0.071336 5 C 0.071330 6 O -0.082933 7 O -0.085201 8 O -0.085202 9 O -0.082937 10 P 0.317205 11 P 0.317207 12 Cl -0.115281 13 Cl -0.122342 14 Cl -0.122473 15 Cl -0.122339 16 Cl -0.115280 17 Cl -0.122475 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191064 2 C 0.044162 3 C 0.044159 4 C 0.071336 5 C 0.071330 6 O -0.082933 7 O -0.085201 8 O -0.085202 9 O -0.082937 10 P 0.317205 11 P 0.317207 12 Cl -0.115281 13 Cl -0.122342 14 Cl -0.122473 15 Cl -0.122339 16 Cl -0.115280 17 Cl -0.122475 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4657.2783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 1.3104 Z= -0.0001 Tot= 1.3104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0828 YY= -173.3850 ZZ= -173.1413 XY= -0.0001 XZ= 0.5393 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5464 YY= 1.1513 ZZ= 1.3951 XY= -0.0001 XZ= 0.5393 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 4.3863 ZZZ= 0.0001 XYY= 0.0003 XXY= -0.5710 XXZ= -0.0002 XZZ= -0.0008 YZZ= 4.9528 YYZ= 0.0000 XYZ= -0.2293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.2746 YYYY= -3090.8474 ZZZZ= -2111.4315 XXXY= -0.0025 XXXZ= -1.1977 YYYX= 0.0043 YYYZ= -0.0011 ZZZX= 9.3282 ZZZY= 0.0051 XXYY= -1340.7912 XXZZ= -1087.1613 YYZZ= -815.2817 XXYZ= -0.0017 YYXZ= -1.9613 ZZXY= -0.0014 N-N= 9.966171041411D+02 E-N=-3.396144362586D+03 KE= 5.115409784612D+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,1,B4,2,A3,3,D2,0 O,4,B5,1,A4,2,D3,0 O,3,B6,1,A5,2,D4,0 O,2,B7,1,A6,3,D5,0 O,5,B8,1,A7,2,D6,0 P,1,B9,2,A8,8,D7,0 P,1,B10,2,A9,8,D8,0 Cl,11,B11,1,A10,2,D9,0 Cl,11,B12,1,A11,2,D10,0 Cl,11,B13,1,A12,2,D11,0 Cl,10,B14,1,A13,2,D12,0 Cl,10,B15,1,A14,2,D13,0 Cl,10,B16,1,A15,2,D14,0 Variables: B1=2.01168531 B2=2.01168603 B3=2.0577414 B4=2.05774043 B5=1.1731139 B6=1.17567266 B7=1.17567296 B8=1.17311452 B9=2.51201165 B10=2.51201034 B11=2.23619719 B12=2.2398882 B13=2.23980139 B14=2.23988425 B15=2.23619453 B16=2.23980248 A1=87.06407805 A2=89.06094374 A3=89.74156732 A4=177.92405573 A5=177.83363775 A6=177.83483039 A7=177.9233477 A8=176.08738621 A9=89.4108885 A10=120.36708269 A11=116.00261407 A12=118.18404943 A13=116.00320415 A14=120.36968796 A15=118.18030842 D1=-89.78881897 D2=89.07328514 D3=41.30989056 D4=11.27072497 D5=11.27181346 D6=-45.70044637 D7=-14.52130425 D8=-170.42763257 D9=95.52666671 D10=-24.20166022 D11=-141.36055585 D12=1.56732753 D13=121.29873504 D14=-115.58957728 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|C4Cl6Mo1O4P2|PCUSER|09-Mar-2011|0||# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Cis op timisation||0,1|Mo,-0.0133550937,0.0176827121,-0.0201639843|C,-0.01466 6687,-0.0390010538,1.9907221431|C,1.9955680125,0.0295836809,0.08455946 27|C,-0.0209986753,2.0733665909,0.0715150754|C,0.0351232836,-2.0389111 172,-0.0688194619|O,0.002679832,3.2432194769,0.1556564654|O,3.16659034 19,0.0266087163,0.1889819407|O,0.0280625383,-0.0631053553,3.1653710689 |O,0.0931356179,-3.2105886544,-0.0668188784|P,0.1420533126,0.163988009 3,-2.5230913749|P,-2.5235250232,-0.0760085302,0.0013958931|Cl,-3.72610 56768,1.8053452375,-0.12061076|Cl,-3.456559419,-0.9880701173,1.8220247 99|Cl,-3.5497948517,-1.3040174664,-1.5655995026|Cl,2.0282077156,1.0544 788259,-3.339503733|Cl,0.0432270233,-1.6882020254,-3.7721676081|Cl,-1. 3423419691,1.4484179827,-3.6017597295||Version=IA32W-G03RevE.01|State= 1-A|HF=-623.577072|RMSD=4.908e-010|RMSF=1.456e-006|Thermal=0.|Dipole=0 .3548847,-0.0079575,0.3738656|PG=C01 [X(C4Cl6Mo1O4P2)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 2 hours 17 minutes 15.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 13:14:49 2011.