Entering Link 1 = C:\G03W\l1.exe PID= 4544. 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 08-Mar-2011 ****************************************** ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Cis Opt1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.39258 2.31644 2.16245 O 2.04815 1.85462 4.79842 O 2.60305 4.29959 1.12157 O -1.11586 4.71567 3.5302 C 1.43954 2.02439 3.82939 C 1.79045 3.57055 1.50421 C -0.56133 3.83368 3.0274 O -1.81788 0.33329 3.20333 C -1.00528 1.06232 2.82069 P 1.51428 0.53235 1.14538 P -0.83851 2.65985 0.20233 Cl 0.74706 0.22096 -0.71903 Cl 3.50066 0.97314 0.99839 Cl 1.273 -1.15241 2.27009 Cl -0.90867 4.65531 -0.21579 Cl 0.05437 1.6722 -1.34329 Cl -2.73449 1.95142 0.45723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.99 estimate D2E/DX2 ! ! R2 R(1,6) 1.99 estimate D2E/DX2 ! ! R3 R(1,7) 1.99 estimate D2E/DX2 ! ! R4 R(1,9) 1.99 estimate D2E/DX2 ! ! R5 R(1,10) 2.34 estimate D2E/DX2 ! ! R6 R(1,11) 2.34 estimate D2E/DX2 ! ! R7 R(2,5) 1.1568 estimate D2E/DX2 ! ! R8 R(3,6) 1.1568 estimate D2E/DX2 ! ! R9 R(4,7) 1.1568 estimate D2E/DX2 ! ! R10 R(8,9) 1.1568 estimate D2E/DX2 ! ! R11 R(10,12) 2.04 estimate D2E/DX2 ! ! R12 R(10,13) 2.04 estimate D2E/DX2 ! ! R13 R(10,14) 2.04 estimate D2E/DX2 ! ! R14 R(11,15) 2.04 estimate D2E/DX2 ! ! R15 R(11,16) 2.04 estimate D2E/DX2 ! ! R16 R(11,17) 2.04 estimate D2E/DX2 ! ! R17 R(12,16) 1.725 estimate D2E/DX2 ! ! A1 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A2 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A3 A(5,1,9) 90.0 estimate D2E/DX2 ! ! A4 A(5,1,10) 90.0 estimate D2E/DX2 ! ! A5 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A6 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A7 A(6,1,11) 90.0 estimate D2E/DX2 ! ! A8 A(7,1,9) 90.0 estimate D2E/DX2 ! ! A9 A(7,1,11) 90.0 estimate D2E/DX2 ! ! A10 A(9,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(9,1,11) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,11) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,10,13) 109.4713 estimate D2E/DX2 ! ! A17 A(12,10,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,10,14) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,15) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,16) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,11,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,11,17) 109.4713 estimate D2E/DX2 ! ! A24 A(16,11,17) 109.4712 estimate D2E/DX2 ! ! A25 A(10,12,16) 110.6918 estimate D2E/DX2 ! ! A26 A(11,16,12) 107.9917 estimate D2E/DX2 ! ! A27 L(1,5,2,10,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,6,3,10,-1) 180.0 estimate D2E/DX2 ! ! A29 L(1,7,4,11,-1) 180.0 estimate D2E/DX2 ! ! A30 L(1,9,8,11,-1) 180.0 estimate D2E/DX2 ! ! A31 L(5,1,11,6,-2) 180.0 estimate D2E/DX2 ! ! A32 L(6,1,9,5,-2) 180.0 estimate D2E/DX2 ! ! A33 L(7,1,10,5,-2) 180.0 estimate D2E/DX2 ! ! A34 L(1,5,2,10,-2) 180.0 estimate D2E/DX2 ! ! A35 L(1,6,3,10,-2) 180.0 estimate D2E/DX2 ! ! A36 L(1,7,4,11,-2) 180.0 estimate D2E/DX2 ! ! A37 L(1,9,8,11,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,10,12) 176.4684 estimate D2E/DX2 ! ! D2 D(5,1,10,13) -63.5316 estimate D2E/DX2 ! ! D3 D(5,1,10,14) 56.4684 estimate D2E/DX2 ! ! D4 D(6,1,10,12) -93.5316 estimate D2E/DX2 ! ! D5 D(6,1,10,13) 26.4684 estimate D2E/DX2 ! ! D6 D(6,1,10,14) 146.4684 estimate D2E/DX2 ! ! D7 D(9,1,10,12) 86.4684 estimate D2E/DX2 ! ! D8 D(9,1,10,13) -153.5316 estimate D2E/DX2 ! ! D9 D(9,1,10,14) -33.5316 estimate D2E/DX2 ! ! D10 D(11,1,10,12) -3.5316 estimate D2E/DX2 ! ! D11 D(11,1,10,13) 116.4684 estimate D2E/DX2 ! ! D12 D(11,1,10,14) -123.5316 estimate D2E/DX2 ! ! D13 D(6,1,11,15) -45.5629 estimate D2E/DX2 ! ! D14 D(6,1,11,16) 74.4371 estimate D2E/DX2 ! ! D15 D(6,1,11,17) -165.5629 estimate D2E/DX2 ! ! D16 D(7,1,11,15) 44.4371 estimate D2E/DX2 ! ! D17 D(7,1,11,16) 164.4371 estimate D2E/DX2 ! ! D18 D(7,1,11,17) -75.5629 estimate D2E/DX2 ! ! D19 D(9,1,11,15) 134.4371 estimate D2E/DX2 ! ! D20 D(9,1,11,16) -105.5629 estimate D2E/DX2 ! ! D21 D(9,1,11,17) 14.4371 estimate D2E/DX2 ! ! D22 D(10,1,11,15) -135.5629 estimate D2E/DX2 ! ! D23 D(10,1,11,16) -15.5629 estimate D2E/DX2 ! ! D24 D(10,1,11,17) 104.4371 estimate D2E/DX2 ! ! D25 D(1,10,12,16) 25.7499 estimate D2E/DX2 ! ! D26 D(13,10,12,16) -94.2501 estimate D2E/DX2 ! ! D27 D(14,10,12,16) 145.7499 estimate D2E/DX2 ! ! D28 D(1,11,16,12) 34.2932 estimate D2E/DX2 ! ! D29 D(15,11,16,12) 154.2932 estimate D2E/DX2 ! ! D30 D(17,11,16,12) -85.7068 estimate D2E/DX2 ! ! D31 D(10,12,16,11) -36.9697 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.392585 2.316438 2.162449 2 8 0 2.048154 1.854619 4.798415 3 8 0 2.603054 4.299590 1.121568 4 8 0 -1.115864 4.715673 3.530204 5 6 0 1.439540 2.024391 3.829391 6 6 0 1.790449 3.570551 1.504213 7 6 0 -0.561333 3.833675 3.027395 8 8 0 -1.817884 0.333285 3.203331 9 6 0 -1.005280 1.062325 2.820686 10 15 0 1.514278 0.532350 1.145378 11 15 0 -0.838508 2.659850 0.202327 12 17 0 0.747059 0.220960 -0.719029 13 17 0 3.500657 0.973138 0.998392 14 17 0 1.273004 -1.152406 2.270093 15 17 0 -0.908666 4.655308 -0.215791 16 17 0 0.054374 1.672204 -1.343285 17 17 0 -2.734491 1.951422 0.457235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.146824 0.000000 3 O 3.146824 4.450281 0.000000 4 O 3.146824 4.450281 4.450281 0.000000 5 C 1.990000 1.156824 3.723251 3.723251 0.000000 6 C 1.990000 3.723251 1.156824 3.723251 2.814285 7 C 1.990000 3.723251 3.723251 1.156824 2.814285 8 O 3.146824 4.450281 6.293648 4.450281 3.723251 9 C 1.990000 3.723251 5.136824 3.723251 2.814285 10 P 2.340000 3.921492 3.921492 5.486824 3.071758 11 P 2.340000 5.486824 3.921492 3.921492 4.330000 12 Cl 3.580446 5.899481 4.844352 6.459792 4.941661 13 Cl 3.580446 4.162566 3.447630 6.459792 3.656213 14 Cl 3.580447 4.004431 5.728212 6.459793 3.542765 15 Cl 3.580447 6.459792 3.774552 3.752207 5.366497 16 Cl 3.580447 6.459793 4.412985 5.863707 5.366498 17 Cl 3.580447 6.459792 5.868954 4.438939 5.366497 6 7 8 9 10 6 C 0.000000 7 C 2.814285 0.000000 8 O 5.136824 3.723251 0.000000 9 C 3.980000 2.814285 1.156824 0.000000 10 P 3.071758 4.330000 3.921492 3.071758 0.000000 11 P 3.071758 3.071758 3.921492 3.071758 3.309260 12 Cl 4.153460 5.366497 4.687905 4.038337 2.040000 13 Cl 3.150749 5.366497 5.792931 4.861293 2.040000 14 Cl 4.812551 5.366498 3.554124 3.224711 2.040000 15 Cl 3.379399 3.363626 5.585423 4.705216 4.972145 16 Cl 3.837438 4.914662 5.096054 4.339755 3.102262 17 Cl 4.918621 3.856322 3.316561 3.060485 4.532035 11 12 13 14 15 11 P 0.000000 12 Cl 3.051410 0.000000 13 Cl 4.723036 3.331307 0.000000 14 Cl 4.823632 3.331306 3.331306 0.000000 15 Cl 2.040000 4.760054 5.871520 6.683476 0.000000 16 Cl 2.040000 1.724998 4.224809 4.745522 3.331306 17 Cl 2.040000 4.061931 6.334584 5.383327 3.331307 16 17 16 Cl 0.000000 17 Cl 3.331306 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.934644 0.000000 2 8 0 2.225141 3.159784 0.000000 3 8 0 0.000000 0.934645 -3.146824 4 8 0 -2.225140 3.159785 0.000000 5 6 0 1.407143 2.341786 0.000000 6 6 0 0.000000 0.934644 -1.990000 7 6 0 -1.407142 2.341786 0.000000 8 8 0 0.000000 0.934643 3.146824 9 6 0 0.000000 0.934643 1.990000 10 15 0 1.654630 -0.719986 0.000000 11 15 0 -1.654630 -0.719986 0.000000 12 17 0 0.778044 -2.558236 0.118475 13 17 0 2.741620 -0.594660 -1.721728 14 17 0 2.886722 -0.449560 1.603252 15 17 0 -3.106529 -0.229751 -1.346573 16 17 0 -0.825326 -2.510956 -0.516023 17 17 0 -2.474532 -0.861748 1.862596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2640454 0.2172526 0.1914004 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1070.7573784208 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. Warning! Cl atom 12 may be hypervalent but has no d functions. Warning! Cl atom 16 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 683 LenP2D= 5290. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 10 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -616.523022920 A.U. after 21 cycles Convg = 0.3975D-08 -V/T = 2.2260 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10005 -19.09944 -19.09641 -19.09614 -10.14791 Alpha occ. eigenvalues -- -10.14723 -10.13691 -10.13618 -2.41110 -1.45286 Alpha occ. eigenvalues -- -1.44964 -1.44459 -1.18892 -1.14360 -1.14321 Alpha occ. eigenvalues -- -1.14057 -1.13959 -0.95365 -0.91778 -0.88133 Alpha occ. eigenvalues -- -0.85724 -0.85035 -0.74741 -0.64599 -0.60114 Alpha occ. eigenvalues -- -0.58368 -0.57360 -0.54768 -0.52826 -0.52715 Alpha occ. eigenvalues -- -0.51779 -0.48832 -0.47388 -0.46008 -0.45440 Alpha occ. eigenvalues -- -0.44941 -0.44052 -0.43910 -0.43874 -0.42844 Alpha occ. eigenvalues -- -0.42587 -0.42461 -0.42090 -0.41959 -0.41746 Alpha occ. eigenvalues -- -0.40926 -0.38805 -0.38646 -0.37063 -0.36557 Alpha occ. eigenvalues -- -0.36459 -0.34893 -0.34425 -0.33907 -0.33181 Alpha occ. eigenvalues -- -0.32766 -0.30530 -0.22028 -0.21426 -0.20586 Alpha occ. eigenvalues -- -0.14169 Alpha virt. eigenvalues -- -0.08328 -0.06503 -0.01818 -0.01513 0.00323 Alpha virt. eigenvalues -- 0.00983 0.01179 0.01479 0.04068 0.04520 Alpha virt. eigenvalues -- 0.04786 0.07255 0.09162 0.10335 0.14997 Alpha virt. eigenvalues -- 0.15452 0.16970 0.19980 0.26863 0.51852 Alpha virt. eigenvalues -- 0.63437 0.65001 0.68028 0.69875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.466992 -0.015330 -0.014739 -0.015219 0.282037 0.272649 2 O -0.015330 7.557082 0.000000 0.000000 0.532462 -0.000164 3 O -0.014739 0.000000 7.560771 0.000000 -0.000160 0.530655 4 O -0.015219 0.000000 0.000000 7.557839 -0.000160 -0.000162 5 C 0.282037 0.532462 -0.000160 -0.000160 4.955184 0.000204 6 C 0.272649 -0.000164 0.530655 -0.000162 0.000204 5.003655 7 C 0.282582 -0.000160 -0.000161 0.532404 0.000072 0.000340 8 O -0.014605 0.000000 0.000000 0.000000 -0.000159 0.000001 9 C 0.271130 -0.000160 0.000001 -0.000163 0.000225 -0.001073 10 P 0.077417 -0.001341 -0.001058 0.000018 0.007166 -0.001702 11 P 0.084770 0.000018 -0.001115 -0.001419 -0.004096 -0.000439 12 Cl -0.074885 0.000000 0.000004 0.000000 0.000057 0.000081 13 Cl -0.077708 0.000072 -0.000343 0.000000 -0.001753 -0.007477 14 Cl -0.079221 0.000098 0.000000 0.000000 -0.002527 0.000084 15 Cl -0.081236 0.000000 0.000082 0.000112 0.000011 -0.003927 16 Cl -0.079406 0.000000 0.000023 0.000000 0.000007 -0.000405 17 Cl -0.078399 0.000000 0.000000 0.000031 0.000013 0.000076 7 8 9 10 11 12 1 Mo 0.282582 -0.014605 0.271130 0.077417 0.084770 -0.074885 2 O -0.000160 0.000000 -0.000160 -0.001341 0.000018 0.000000 3 O -0.000161 0.000000 0.000001 -0.001058 -0.001115 0.000004 4 O 0.532404 0.000000 -0.000163 0.000018 -0.001419 0.000000 5 C 0.000072 -0.000159 0.000225 0.007166 -0.004096 0.000057 6 C 0.000340 0.000001 -0.001073 -0.001702 -0.000439 0.000081 7 C 4.956048 -0.000159 -0.000009 -0.004105 0.006857 0.000007 8 O -0.000159 7.556497 0.532200 -0.001094 -0.001081 0.000007 9 C -0.000009 0.532200 5.003115 -0.000305 -0.001345 -0.000105 10 P -0.004105 -0.001094 -0.000305 4.781160 -0.012164 -0.127804 11 P 0.006857 -0.001081 -0.001345 -0.012164 4.755887 -0.022515 12 Cl 0.000007 0.000007 -0.000105 -0.127804 -0.022515 7.879366 13 Cl 0.000013 0.000000 0.000080 0.054964 -0.000106 -0.015630 14 Cl 0.000012 -0.000115 -0.006064 0.016179 -0.000587 -0.017489 15 Cl -0.004137 0.000000 0.000086 -0.000207 0.020719 -0.001152 16 Cl 0.000061 0.000001 0.000107 -0.008831 -0.118088 -0.666038 17 Cl -0.000838 -0.000900 -0.009614 -0.000436 0.063594 -0.002250 13 14 15 16 17 1 Mo -0.077708 -0.079221 -0.081236 -0.079406 -0.078399 2 O 0.000072 0.000098 0.000000 0.000000 0.000000 3 O -0.000343 0.000000 0.000082 0.000023 0.000000 4 O 0.000000 0.000000 0.000112 0.000000 0.000031 5 C -0.001753 -0.002527 0.000011 0.000007 0.000013 6 C -0.007477 0.000084 -0.003927 -0.000405 0.000076 7 C 0.000013 0.000012 -0.004137 0.000061 -0.000838 8 O 0.000000 -0.000115 0.000000 0.000001 -0.000900 9 C 0.000080 -0.006064 0.000086 0.000107 -0.009614 10 P 0.054964 0.016179 -0.000207 -0.008831 -0.000436 11 P -0.000106 -0.000587 0.020719 -0.118088 0.063594 12 Cl -0.015630 -0.017489 -0.001152 -0.666038 -0.002250 13 Cl 7.302359 -0.017100 -0.000007 -0.001930 -0.000002 14 Cl -0.017100 7.349541 -0.000001 -0.001213 -0.000014 15 Cl -0.000007 -0.000001 7.338165 -0.018550 -0.018420 16 Cl -0.001930 -0.001213 -0.018550 7.861977 -0.015389 17 Cl -0.000002 -0.000014 -0.018420 -0.015389 7.288106 Mulliken atomic charges: 1 1 Mo -0.206830 2 O -0.072577 3 O -0.073960 4 O -0.073283 5 C 0.231414 6 C 0.207604 7 C 0.231173 8 O -0.070593 9 C 0.211895 10 P 0.222143 11 P 0.231107 12 Cl 0.048347 13 Cl -0.235433 14 Cl -0.241583 15 Cl -0.231540 16 Cl 0.047674 17 Cl -0.225559 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.206830 2 O -0.072577 3 O -0.073960 4 O -0.073283 5 C 0.231414 6 C 0.207604 7 C 0.231173 8 O -0.070593 9 C 0.211895 10 P 0.222143 11 P 0.231107 12 Cl 0.048347 13 Cl -0.235433 14 Cl -0.241583 15 Cl -0.231540 16 Cl 0.047674 17 Cl -0.225559 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3988.1251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3848 Y= -0.9200 Z= -0.3907 Tot= 1.0710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.0085 YY= -152.7222 ZZ= -170.4058 XY= 0.5379 XZ= -0.8648 YZ= 1.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9630 YY= 16.3233 ZZ= -1.3603 XY= 0.5379 XZ= -0.8648 YZ= 1.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8608 YYY= 31.0321 ZZZ= -2.4305 XYY= 0.0100 XXY= 24.1803 XXZ= 1.5855 XZZ= -2.4718 YZZ= 19.3925 YYZ= -1.5582 XYZ= -2.3652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3681.7671 YYYY= -2397.8746 ZZZZ= -1876.0036 XXXY= 5.3289 XXXZ= -21.6875 YYYX= 1.0441 YYYZ= 3.0606 ZZZX= 7.6178 ZZZY= 4.8042 XXYY= -1003.6314 XXZZ= -950.0636 YYZZ= -697.7252 XXYZ= 4.9817 YYXZ= -0.9145 ZZXY= -0.9720 N-N= 1.070757378421D+03 E-N=-3.527441479190D+03 KE= 5.028589337432D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 683 LenP2D= 5290. 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 0.001278984 0.007168114 0.006215169 2 8 0.051624030 -0.014290066 0.081925967 3 8 0.068783364 0.063130317 -0.030594875 4 8 -0.046820114 0.074704143 0.042472908 5 6 -0.036541820 0.011510175 -0.053422083 6 6 -0.041572271 -0.033163891 0.020495049 7 6 0.033055960 -0.051097968 -0.025554276 8 8 -0.067305690 -0.060028091 0.034475096 9 6 0.040225137 0.034270912 -0.013789753 10 15 -0.011028558 0.074272445 0.128323318 11 15 0.015973973 0.043778030 0.151047505 12 17 0.301627448 -0.793363440 0.098448207 13 17 0.184773165 0.035334036 -0.014603233 14 17 -0.019477178 -0.167822462 0.119060768 15 17 -0.011611261 0.201354667 -0.038013834 16 17 -0.288905624 0.635339877 -0.518775891 17 17 -0.174079544 -0.061096799 0.012289956 ------------------------------------------------------------------- Cartesian Forces: Max 0.793363440 RMS 0.184773678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.894809805 RMS 0.118736864 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00338 0.01320 0.03996 0.06597 0.07545 Eigenvalues --- 0.07658 0.08193 0.10138 0.10706 0.13529 Eigenvalues --- 0.14384 0.14384 0.14518 0.14655 0.17061 Eigenvalues --- 0.17101 0.17576 0.18573 0.18573 0.18573 Eigenvalues --- 0.18573 0.19424 0.24095 0.24274 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.29804 Eigenvalues --- 0.30213 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.98456 1.29895 1.29895 1.29895 1.29895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.89070490D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.04436898 RMS(Int)= 0.00049539 Iteration 2 RMS(Cart)= 0.00065793 RMS(Int)= 0.00005862 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76056 0.03222 0.00000 0.01334 0.01334 3.77390 R2 3.76055 0.04134 0.00000 0.01712 0.01712 3.77768 R3 3.76055 0.03195 0.00000 0.01323 0.01323 3.77379 R4 3.76056 0.04210 0.00000 0.01744 0.01744 3.77799 R5 4.42196 0.11214 0.00000 0.04344 0.04339 4.46535 R6 4.42196 0.10750 0.00000 0.04199 0.04194 4.46390 R7 2.18608 0.09788 0.00000 0.01893 0.01893 2.20501 R8 2.18608 0.09822 0.00000 0.01899 0.01899 2.20507 R9 2.18608 0.09786 0.00000 0.01892 0.01892 2.20500 R10 2.18608 0.09651 0.00000 0.01866 0.01866 2.20474 R11 3.85504 0.24583 0.00000 0.09272 0.09274 3.94778 R12 3.85504 0.18861 0.00000 0.06967 0.06967 3.92471 R13 3.85504 0.20654 0.00000 0.07630 0.07630 3.93134 R14 3.85504 0.20515 0.00000 0.07578 0.07578 3.93083 R15 3.85504 0.24532 0.00000 0.09189 0.09189 3.94694 R16 3.85504 0.18454 0.00000 0.06817 0.06817 3.92321 R17 3.25977 0.89481 0.00000 0.20381 0.20390 3.46368 A1 1.57080 -0.00515 0.00000 -0.00166 -0.00160 1.56919 A2 1.57080 -0.03777 0.00000 -0.01153 -0.01150 1.55930 A3 1.57080 -0.00268 0.00000 -0.00188 -0.00192 1.56888 A4 1.57080 -0.08896 0.00000 -0.02513 -0.02502 1.54578 A5 1.57080 -0.00332 0.00000 -0.00144 -0.00146 1.56934 A6 1.57080 0.02143 0.00000 0.00486 0.00483 1.57563 A7 1.57080 -0.01659 0.00000 -0.00274 -0.00278 1.56802 A8 1.57080 -0.00188 0.00000 -0.00081 -0.00081 1.56998 A9 1.57080 -0.02471 0.00000 -0.00645 -0.00642 1.56438 A10 1.57080 -0.01623 0.00000 -0.00261 -0.00269 1.56811 A11 1.57080 0.02441 0.00000 0.00629 0.00626 1.57705 A12 1.57080 0.15144 0.00000 0.04311 0.04295 1.61374 A13 1.91063 -0.01589 0.00000 -0.01094 -0.01097 1.89966 A14 1.91063 0.00498 0.00000 0.00369 0.00372 1.91435 A15 1.91063 0.00568 0.00000 0.00255 0.00255 1.91319 A16 1.91063 0.01048 0.00000 0.00256 0.00253 1.91316 A17 1.91063 0.00203 0.00000 0.00548 0.00555 1.91618 A18 1.91063 -0.00728 0.00000 -0.00334 -0.00336 1.90727 A19 1.91063 0.01282 0.00000 0.00436 0.00436 1.91499 A20 1.91063 -0.01630 0.00000 -0.01003 -0.01006 1.90057 A21 1.91063 0.00985 0.00000 0.00646 0.00647 1.91711 A22 1.91063 -0.00282 0.00000 0.00372 0.00379 1.91443 A23 1.91063 -0.01045 0.00000 -0.00450 -0.00453 1.90611 A24 1.91063 0.00690 0.00000 -0.00001 -0.00002 1.91061 A25 1.93194 -0.06315 0.00000 -0.01018 -0.01004 1.92190 A26 1.88481 -0.05523 0.00000 -0.00925 -0.00913 1.87568 A27 3.14159 -0.00009 0.00000 -0.00003 -0.00003 3.14156 A28 3.14159 0.00409 0.00000 0.00159 0.00159 3.14318 A29 3.14159 -0.00002 0.00000 -0.00001 -0.00001 3.14158 A30 3.14159 0.00498 0.00000 0.00194 0.00194 3.14353 A31 3.14159 0.06248 0.00000 0.01798 0.01791 3.15950 A32 3.14159 -0.00520 0.00000 -0.00225 -0.00223 3.13936 A33 3.14159 -0.01811 0.00000 -0.00342 -0.00343 3.13816 A34 3.14159 -0.00026 0.00000 -0.00010 -0.00010 3.14149 A35 3.14159 0.00216 0.00000 0.00084 0.00084 3.14243 A36 3.14159 0.00022 0.00000 0.00009 0.00009 3.14168 A37 3.14159 0.00245 0.00000 0.00095 0.00095 3.14255 D1 3.07995 -0.00475 0.00000 0.00074 0.00080 3.08076 D2 -1.10884 0.00140 0.00000 -0.00056 -0.00056 -1.10939 D3 0.98556 -0.00099 0.00000 -0.00084 -0.00082 0.98474 D4 -1.63243 -0.00989 0.00000 -0.00093 -0.00092 -1.63336 D5 0.46196 -0.00374 0.00000 -0.00223 -0.00228 0.45968 D6 2.55636 -0.00613 0.00000 -0.00250 -0.00255 2.55381 D7 1.50916 -0.00207 0.00000 0.00262 0.00265 1.51181 D8 -2.67963 0.00408 0.00000 0.00132 0.00129 -2.67834 D9 -0.58524 0.00169 0.00000 0.00104 0.00103 -0.58421 D10 -0.06164 -0.02648 0.00000 -0.00366 -0.00349 -0.06513 D11 2.03276 -0.02034 0.00000 -0.00497 -0.00485 2.02790 D12 -2.15603 -0.02272 0.00000 -0.00524 -0.00512 -2.16115 D13 -0.79522 0.00040 0.00000 0.00043 0.00043 -0.79479 D14 1.29917 -0.00519 0.00000 0.00151 0.00156 1.30073 D15 -2.88962 -0.00069 0.00000 -0.00068 -0.00070 -2.89032 D16 0.77557 -0.00293 0.00000 -0.00101 -0.00101 0.77456 D17 2.86997 -0.00851 0.00000 0.00007 0.00012 2.87008 D18 -1.31882 -0.00401 0.00000 -0.00212 -0.00215 -1.32097 D19 2.34637 -0.00481 0.00000 -0.00182 -0.00186 2.34451 D20 -1.84242 -0.01039 0.00000 -0.00074 -0.00074 -1.84316 D21 0.25197 -0.00589 0.00000 -0.00293 -0.00300 0.24898 D22 -2.36602 -0.02103 0.00000 -0.00443 -0.00429 -2.37031 D23 -0.27162 -0.02662 0.00000 -0.00335 -0.00316 -0.27479 D24 1.82277 -0.02212 0.00000 -0.00555 -0.00542 1.81735 D25 0.44942 -0.01629 0.00000 -0.00633 -0.00629 0.44313 D26 -1.64497 -0.01907 0.00000 -0.00572 -0.00566 -1.65064 D27 2.54382 -0.01782 0.00000 -0.00655 -0.00652 2.53730 D28 0.59853 -0.02913 0.00000 -0.01022 -0.01019 0.58834 D29 2.69292 -0.02513 0.00000 -0.00874 -0.00871 2.68422 D30 -1.49587 -0.03544 0.00000 -0.01198 -0.01195 -1.50781 D31 -0.64524 0.02037 0.00000 0.00681 0.00675 -0.63849 Item Value Threshold Converged? Maximum Force 0.894810 0.002500 NO RMS Force 0.118737 0.001667 NO Maximum Displacement 0.153551 0.010000 NO RMS Displacement 0.044679 0.006667 NO Predicted change in Energy=-2.897507D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.387681 2.313311 2.148178 2 8 0 2.058058 1.851463 4.795216 3 8 0 2.605987 4.316775 1.104923 4 8 0 -1.111366 4.717080 3.556947 5 6 0 1.441974 2.021775 3.819025 6 6 0 1.788719 3.577522 1.488553 7 6 0 -0.558543 3.830529 3.037408 8 8 0 -1.827840 0.315209 3.207485 9 6 0 -1.011900 1.051365 2.815691 10 15 0 1.546879 0.500797 1.171127 11 15 0 -0.872262 2.696810 0.187199 12 17 0 0.775510 0.157971 -0.739816 13 17 0 3.568934 0.955024 1.035647 14 17 0 1.301928 -1.199215 2.344973 15 17 0 -0.942214 4.736564 -0.214475 16 17 0 0.035061 1.696573 -1.406118 17 17 0 -2.805476 1.983821 0.441007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.163901 0.000000 3 O 3.165932 4.471717 0.000000 4 O 3.163839 4.448631 4.471172 0.000000 5 C 1.997062 1.166839 3.740094 3.721948 0.000000 6 C 1.999060 3.739765 1.166874 3.739965 2.823417 7 C 1.997002 3.721987 3.739677 1.166837 2.807949 8 O 3.165924 4.470030 6.331834 4.473469 3.738721 9 C 1.999227 3.739427 5.165146 3.741233 2.823096 10 P 2.362960 3.901234 3.960780 5.525889 3.055445 11 P 2.362196 5.525867 3.945214 3.936225 4.359074 12 Cl 3.624419 5.928695 4.904015 6.542779 4.970007 13 Cl 3.633600 4.149785 3.497634 6.512698 3.661846 14 Cl 3.634889 3.985230 5.802106 6.503493 3.545027 15 Cl 3.636331 6.513251 3.808774 3.775263 5.415123 16 Cl 3.624601 6.524803 4.447521 5.921974 5.421004 17 Cl 3.635828 6.529212 5.930209 4.477699 5.427087 6 7 8 9 10 6 C 0.000000 7 C 2.823579 0.000000 8 O 5.164969 3.741325 0.000000 9 C 3.998278 2.824614 1.166699 0.000000 10 P 3.102496 4.359234 3.945875 3.091127 0.000000 11 P 3.090306 3.083412 3.963241 3.104185 3.412160 12 Cl 4.205419 5.434593 4.731103 4.078556 2.089077 13 Cl 3.201842 5.414023 5.852471 4.915473 2.076869 14 Cl 4.877257 5.407323 3.582298 3.261976 2.080374 15 Cl 3.420771 3.397476 5.660611 4.771525 5.104625 16 Cl 3.872003 4.964983 5.163710 4.397283 3.218333 17 Cl 4.974319 3.898760 3.375416 3.118576 4.655688 11 12 13 14 15 11 P 0.000000 12 Cl 3.165472 0.000000 13 Cl 4.845401 3.404524 0.000000 14 Cl 4.956017 3.411010 3.390339 0.000000 15 Cl 2.080103 4.918341 6.017750 6.842545 0.000000 16 Cl 2.088628 1.832900 4.358942 4.905225 3.408317 17 Cl 2.076075 4.189455 6.484221 5.534218 3.388066 16 17 16 Cl 0.000000 17 Cl 3.400446 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 0.001720 0.921198 -0.000213 2 8 0 2.255897 3.141233 -0.020297 3 8 0 -0.022103 0.925113 -3.166054 4 8 0 -2.192215 3.200751 0.012541 5 6 0 1.424544 2.322508 -0.012832 6 6 0 -0.012808 0.922520 -1.999220 7 6 0 -1.383078 2.360047 0.007886 8 8 0 0.028766 0.934128 3.165569 9 6 0 0.018132 0.927994 1.998935 10 15 0 1.701394 -0.720351 -0.002229 11 15 0 -1.710728 -0.705906 0.004599 12 17 0 0.816374 -2.608086 0.129826 13 17 0 2.800644 -0.587021 -1.759288 14 17 0 2.964860 -0.419560 1.622928 15 17 0 -3.189388 -0.172738 -1.357798 16 17 0 -0.892044 -2.551045 -0.531671 17 17 0 -2.546076 -0.844178 1.900163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2600115 0.2089046 0.1853437 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1059.0104799857 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. Warning! Cl atom 12 may be hypervalent but has no d functions. Warning! Cl atom 16 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5246. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB+HF-LYP) = -616.801129937 A.U. after 15 cycles Convg = 0.7813D-08 -V/T = 2.2279 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5246. 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 0.001854497 0.007351804 0.010924813 2 8 0.037095825 -0.009784025 0.059094699 3 8 0.049090693 0.045587175 -0.021314682 4 8 -0.032898751 0.053436022 0.032061259 5 6 -0.024080953 0.007362813 -0.034348899 6 6 -0.024700385 -0.019145904 0.011412254 7 6 0.020551918 -0.032819039 -0.018310016 8 8 -0.048110028 -0.042928293 0.025530567 9 6 0.023555308 0.019757355 -0.008113206 10 15 -0.027796980 0.065688158 0.081884111 11 15 0.033055353 0.019055407 0.114361784 12 17 0.239891948 -0.601387595 0.086388613 13 17 0.147307664 0.023514878 -0.013117326 14 17 -0.012180596 -0.133188749 0.092057430 15 17 -0.012119568 0.156565383 -0.032935987 16 17 -0.231205082 0.487015062 -0.389238807 17 17 -0.139310862 -0.046080452 0.003663393 ------------------------------------------------------------------- Cartesian Forces: Max 0.601387595 RMS 0.141202935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.676395313 RMS 0.089534787 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.60D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.05673976 RMS(Int)= 0.00941660 Iteration 2 RMS(Cart)= 0.00911233 RMS(Int)= 0.00018827 Iteration 3 RMS(Cart)= 0.00002578 RMS(Int)= 0.00018724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77390 0.02793 0.01887 0.00000 0.01887 3.79277 R2 3.77768 0.03708 0.02421 0.00000 0.02421 3.80189 R3 3.77379 0.02764 0.01871 0.00000 0.01871 3.79250 R4 3.77799 0.03763 0.02466 0.00000 0.02466 3.80265 R5 4.46535 0.09087 0.06136 0.00000 0.06120 4.52655 R6 4.46390 0.08696 0.05932 0.00000 0.05916 4.52306 R7 2.20501 0.07045 0.02677 0.00000 0.02677 2.23177 R8 2.20507 0.07027 0.02686 0.00000 0.02686 2.23193 R9 2.20500 0.07046 0.02676 0.00000 0.02676 2.23176 R10 2.20474 0.06931 0.02639 0.00000 0.02639 2.23113 R11 3.94778 0.17318 0.13116 0.00000 0.13123 4.07901 R12 3.92471 0.14942 0.09853 0.00000 0.09853 4.02324 R13 3.93134 0.16221 0.10790 0.00000 0.10790 4.03924 R14 3.93083 0.16030 0.10718 0.00000 0.10718 4.03800 R15 3.94694 0.17315 0.12996 0.00000 0.12997 4.07691 R16 3.92321 0.14600 0.09641 0.00000 0.09641 4.01962 R17 3.46368 0.67640 0.28837 0.00000 0.28865 3.75233 A1 1.56919 -0.00338 -0.00227 0.00000 -0.00207 1.56712 A2 1.55930 -0.02577 -0.01626 0.00000 -0.01615 1.54315 A3 1.56888 -0.00214 -0.00271 0.00000 -0.00283 1.56606 A4 1.54578 -0.05795 -0.03538 0.00000 -0.03503 1.51075 A5 1.56934 -0.00267 -0.00206 0.00000 -0.00213 1.56720 A6 1.57563 0.01626 0.00684 0.00000 0.00674 1.58237 A7 1.56802 -0.01320 -0.00393 0.00000 -0.00406 1.56396 A8 1.56998 -0.00146 -0.00115 0.00000 -0.00114 1.56884 A9 1.56438 -0.01763 -0.00908 0.00000 -0.00897 1.55541 A10 1.56811 -0.01263 -0.00381 0.00000 -0.00408 1.56403 A11 1.57705 0.01855 0.00885 0.00000 0.00875 1.58581 A12 1.61374 0.10146 0.06074 0.00000 0.06021 1.67396 A13 1.89966 -0.00422 -0.01552 0.00000 -0.01564 1.88402 A14 1.91435 0.01096 0.00526 0.00000 0.00535 1.91970 A15 1.91319 0.01142 0.00361 0.00000 0.00361 1.91680 A16 1.91316 -0.00039 0.00357 0.00000 0.00348 1.91664 A17 1.91618 -0.00604 0.00785 0.00000 0.00806 1.92424 A18 1.90727 -0.01163 -0.00475 0.00000 -0.00480 1.90247 A19 1.91499 0.01761 0.00617 0.00000 0.00615 1.92115 A20 1.90057 -0.00322 -0.01423 0.00000 -0.01434 1.88623 A21 1.91711 0.01552 0.00916 0.00000 0.00920 1.92631 A22 1.91443 -0.01091 0.00536 0.00000 0.00561 1.92004 A23 1.90611 -0.01472 -0.00640 0.00000 -0.00648 1.89962 A24 1.91061 -0.00427 -0.00003 0.00000 -0.00007 1.91054 A25 1.92190 -0.04754 -0.01419 0.00000 -0.01373 1.90817 A26 1.87568 -0.04406 -0.01292 0.00000 -0.01253 1.86315 A27 3.14156 0.00108 -0.00005 0.00000 -0.00005 3.14151 A28 3.14318 0.00358 0.00224 0.00000 0.00224 3.14543 A29 3.14158 0.00188 -0.00001 0.00000 -0.00001 3.14157 A30 3.14353 0.00427 0.00274 0.00000 0.00274 3.14627 A31 3.15950 0.04336 0.02533 0.00000 0.02509 3.18459 A32 3.13936 -0.00398 -0.00316 0.00000 -0.00309 3.13627 A33 3.13816 -0.01387 -0.00486 0.00000 -0.00489 3.13327 A34 3.14149 -0.00033 -0.00014 0.00000 -0.00014 3.14135 A35 3.14243 0.00220 0.00119 0.00000 0.00119 3.14362 A36 3.14168 0.00008 0.00012 0.00000 0.00012 3.14180 A37 3.14255 0.00243 0.00135 0.00000 0.00135 3.14389 D1 3.08076 -0.00333 0.00114 0.00000 0.00135 3.08211 D2 -1.10939 0.00019 -0.00079 0.00000 -0.00076 -1.11015 D3 0.98474 -0.00026 -0.00116 0.00000 -0.00109 0.98365 D4 -1.63336 -0.00741 -0.00130 0.00000 -0.00130 -1.63466 D5 0.45968 -0.00388 -0.00323 0.00000 -0.00341 0.45627 D6 2.55381 -0.00433 -0.00360 0.00000 -0.00375 2.55006 D7 1.51181 -0.00166 0.00375 0.00000 0.00384 1.51566 D8 -2.67834 0.00186 0.00183 0.00000 0.00174 -2.67660 D9 -0.58421 0.00141 0.00146 0.00000 0.00140 -0.58281 D10 -0.06513 -0.01944 -0.00494 0.00000 -0.00440 -0.06953 D11 2.02790 -0.01592 -0.00686 0.00000 -0.00651 2.02140 D12 -2.16115 -0.01636 -0.00724 0.00000 -0.00684 -2.16799 D13 -0.79479 0.00097 0.00061 0.00000 0.00061 -0.79418 D14 1.30073 -0.00372 0.00220 0.00000 0.00234 1.30307 D15 -2.89032 -0.00156 -0.00099 0.00000 -0.00107 -2.89139 D16 0.77456 -0.00156 -0.00143 0.00000 -0.00144 0.77312 D17 2.87008 -0.00625 0.00016 0.00000 0.00029 2.87038 D18 -1.32097 -0.00409 -0.00303 0.00000 -0.00312 -1.32408 D19 2.34451 -0.00326 -0.00264 0.00000 -0.00277 2.34173 D20 -1.84316 -0.00794 -0.00104 0.00000 -0.00104 -1.84420 D21 0.24898 -0.00579 -0.00424 0.00000 -0.00445 0.24453 D22 -2.37031 -0.01448 -0.00607 0.00000 -0.00560 -2.37591 D23 -0.27479 -0.01916 -0.00447 0.00000 -0.00387 -0.27866 D24 1.81735 -0.01701 -0.00767 0.00000 -0.00728 1.81007 D25 0.44313 -0.01307 -0.00889 0.00000 -0.00875 0.43438 D26 -1.65064 -0.02363 -0.00801 0.00000 -0.00784 -1.65848 D27 2.53730 -0.00534 -0.00922 0.00000 -0.00914 2.52816 D28 0.58834 -0.02273 -0.01440 0.00000 -0.01429 0.57405 D29 2.68422 -0.00977 -0.01231 0.00000 -0.01222 2.67200 D30 -1.50781 -0.03712 -0.01689 0.00000 -0.01678 -1.52459 D31 -0.63849 0.01874 0.00955 0.00000 0.00936 -0.62913 Item Value Threshold Converged? Maximum Force 0.676395 0.002500 NO RMS Force 0.089535 0.001667 NO Maximum Displacement 0.216387 0.010000 NO RMS Displacement 0.063009 0.006667 NO Predicted change in Energy=-2.606511D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.380775 2.308291 2.127009 2 8 0 2.071991 1.846152 4.789694 3 8 0 2.609747 4.340724 1.080182 4 8 0 -1.104170 4.717920 3.593754 5 6 0 1.445355 2.017307 3.803387 6 6 0 1.786144 3.586856 1.465316 7 6 0 -0.554131 3.825165 3.050431 8 8 0 -1.841396 0.288755 3.212474 9 6 0 -1.021038 1.035150 2.807658 10 15 0 1.592432 0.457426 1.208383 11 15 0 -0.919734 2.748920 0.166558 12 17 0 0.816222 0.069461 -0.768026 13 17 0 3.664720 0.930962 1.089770 14 17 0 1.341580 -1.262446 2.452529 15 17 0 -0.988911 4.851071 -0.210492 16 17 0 0.007448 1.731106 -1.494404 17 17 0 -2.905905 2.030556 0.418744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.188052 0.000000 3 O 3.192953 4.502505 0.000000 4 O 3.187901 4.445820 4.500389 0.000000 5 C 2.007049 1.181003 3.764295 3.719856 0.000000 6 C 2.011872 3.763409 1.181086 3.763439 2.836583 7 C 2.006904 3.719952 3.762686 1.180997 2.798791 8 O 3.192931 4.497523 6.385750 4.506260 3.760293 9 C 2.012275 3.762050 5.205151 3.766650 2.835349 10 P 2.395347 3.870959 4.016387 5.577944 3.031321 11 P 2.393501 5.580215 3.978163 3.956848 4.399480 12 Cl 3.685540 5.968404 4.987614 6.657417 5.008766 13 Cl 3.709069 4.130835 3.569248 6.584322 3.670075 14 Cl 3.712044 3.957174 5.906530 6.561164 3.548573 15 Cl 3.715600 6.587907 3.857024 3.808320 5.483347 16 Cl 3.686075 6.615547 4.495616 6.003841 5.496916 17 Cl 3.714509 6.627116 6.016377 4.533085 5.512662 6 7 8 9 10 6 C 0.000000 7 C 2.836595 0.000000 8 O 5.204718 3.766896 0.000000 9 C 4.024098 2.839212 1.180665 0.000000 10 P 3.145930 4.398015 3.979448 3.117960 0.000000 11 P 3.116197 3.099789 4.022372 3.150029 3.556308 12 Cl 4.277924 5.528453 4.791180 4.134441 2.158521 13 Cl 3.274730 5.478987 5.935960 4.991826 2.129009 14 Cl 4.968698 5.462142 3.621475 3.314669 2.137472 15 Cl 3.479584 3.446032 5.766988 4.865338 5.289675 16 Cl 3.920142 5.035472 5.258641 4.477709 3.382232 17 Cl 5.052991 3.959450 3.460054 3.201635 4.830456 11 12 13 14 15 11 P 0.000000 12 Cl 3.326633 0.000000 13 Cl 5.017420 3.508209 0.000000 14 Cl 5.141037 3.524480 3.473490 0.000000 15 Cl 2.136818 5.141317 6.222075 7.063849 0.000000 16 Cl 2.157408 1.985649 4.549046 5.130258 3.517861 17 Cl 2.127093 4.371333 6.695707 5.746414 3.467868 16 17 16 Cl 0.000000 17 Cl 3.498205 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 0.002930 0.900777 -0.000567 2 8 0 2.295414 3.115722 -0.047594 3 8 0 -0.052507 0.909804 -3.193026 4 8 0 -2.147631 3.253867 0.027118 5 6 0 1.446129 2.295250 -0.030028 6 6 0 -0.030672 0.903694 -2.012157 7 6 0 -1.350917 2.382146 0.016982 8 8 0 0.066546 0.932229 3.191575 9 6 0 0.041280 0.917323 2.011275 10 15 0 1.767710 -0.718859 -0.004666 11 15 0 -1.788418 -0.686608 0.010701 12 17 0 0.873234 -2.677523 0.146192 13 17 0 2.885273 -0.572995 -1.810894 14 17 0 3.073544 -0.372288 1.651677 15 17 0 -3.302938 -0.093182 -1.374962 16 17 0 -0.984029 -2.607525 -0.552719 17 17 0 -2.647551 -0.819670 1.952017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2545197 0.1979026 0.1772518 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1043.1901333704 Hartrees. Warning! Cl atom 12 may be hypervalent but has no d functions. Warning! Cl atom 16 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5223. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.076814629 A.U. after 15 cycles Convg = 0.9305D-08 -V/T = 2.2302 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5223. 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 0.003169139 0.007515733 0.016443869 2 8 0.018004497 -0.003994859 0.029246992 3 8 0.023450768 0.022358274 -0.009308598 4 8 -0.015163170 0.025788751 0.017445951 5 6 -0.007982532 0.002108528 -0.009493306 6 6 -0.002923885 -0.000643576 -0.000086371 7 6 0.004738475 -0.009194558 -0.007992429 8 8 -0.023056543 -0.020379220 0.013415301 9 6 0.001903423 0.000816405 -0.000169362 10 15 -0.035150197 0.054387499 0.047068604 11 15 0.038664143 0.004215640 0.083245346 12 17 0.155160806 -0.382979986 0.049897541 13 17 0.107487777 0.012530207 -0.009569124 14 17 -0.004874963 -0.094126650 0.062945365 15 17 -0.011522057 0.107784671 -0.025590460 16 17 -0.148782349 0.304279341 -0.255645744 17 17 -0.103123330 -0.030466201 -0.001853573 ------------------------------------------------------------------- Cartesian Forces: Max 0.382979986 RMS 0.090977625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.425032225 RMS 0.057711677 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.05661981 RMS(Int)= 0.00945623 Iteration 2 RMS(Cart)= 0.00907822 RMS(Int)= 0.00019890 Iteration 3 RMS(Cart)= 0.00002561 RMS(Int)= 0.00019791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79277 0.02209 0.01887 0.00000 0.01887 3.81165 R2 3.80189 0.03123 0.02421 0.00000 0.02421 3.82610 R3 3.79250 0.02175 0.01871 0.00000 0.01871 3.81121 R4 3.80265 0.03159 0.02466 0.00000 0.02466 3.82731 R5 4.52655 0.06669 0.06120 0.00000 0.06104 4.58759 R6 4.52306 0.06364 0.05916 0.00000 0.05899 4.58205 R7 2.23177 0.03456 0.02677 0.00000 0.02677 2.25854 R8 2.23193 0.03366 0.02686 0.00000 0.02686 2.25879 R9 2.23176 0.03458 0.02676 0.00000 0.02676 2.25852 R10 2.23113 0.03350 0.02639 0.00000 0.02639 2.25752 R11 4.07901 0.11407 0.13123 0.00000 0.13131 4.21032 R12 4.02324 0.10794 0.09853 0.00000 0.09853 4.12178 R13 4.03924 0.11295 0.10790 0.00000 0.10790 4.14714 R14 4.03800 0.11093 0.10718 0.00000 0.10718 4.14518 R15 4.07691 0.11550 0.12998 0.00000 0.12999 4.20690 R16 4.01962 0.10636 0.09641 0.00000 0.09641 4.11603 R17 3.75233 0.42503 0.28866 0.00000 0.28895 4.04128 A1 1.56712 -0.00140 -0.00207 0.00000 -0.00184 1.56528 A2 1.54315 -0.01328 -0.01615 0.00000 -0.01604 1.52711 A3 1.56606 -0.00146 -0.00283 0.00000 -0.00297 1.56309 A4 1.51075 -0.02672 -0.03503 0.00000 -0.03466 1.47609 A5 1.56720 -0.00183 -0.00213 0.00000 -0.00221 1.56499 A6 1.58237 0.00980 0.00674 0.00000 0.00664 1.58901 A7 1.56396 -0.00839 -0.00406 0.00000 -0.00421 1.55975 A8 1.56884 -0.00098 -0.00114 0.00000 -0.00114 1.56770 A9 1.55541 -0.01162 -0.00897 0.00000 -0.00886 1.54655 A10 1.56403 -0.00759 -0.00408 0.00000 -0.00440 1.55962 A11 1.58581 0.01100 0.00875 0.00000 0.00866 1.59447 A12 1.67396 0.05178 0.06021 0.00000 0.05967 1.73362 A13 1.88402 0.00550 -0.01564 0.00000 -0.01577 1.86825 A14 1.91970 0.01460 0.00535 0.00000 0.00544 1.92514 A15 1.91680 0.01481 0.00361 0.00000 0.00362 1.92042 A16 1.91664 -0.00828 0.00348 0.00000 0.00339 1.92003 A17 1.92424 -0.01152 0.00806 0.00000 0.00828 1.93253 A18 1.90247 -0.01476 -0.00480 0.00000 -0.00486 1.89761 A19 1.92115 0.01882 0.00615 0.00000 0.00614 1.92729 A20 1.88623 0.00699 -0.01434 0.00000 -0.01447 1.87176 A21 1.92631 0.01824 0.00920 0.00000 0.00925 1.93556 A22 1.92004 -0.01545 0.00561 0.00000 0.00588 1.92592 A23 1.89962 -0.01703 -0.00648 0.00000 -0.00658 1.89305 A24 1.91054 -0.01161 -0.00007 0.00000 -0.00009 1.91045 A25 1.90817 -0.03070 -0.01373 0.00000 -0.01323 1.89494 A26 1.86315 -0.03051 -0.01253 0.00000 -0.01211 1.85104 A27 3.14151 0.00244 -0.00005 0.00000 -0.00005 3.14146 A28 3.14543 0.00295 0.00225 0.00000 0.00225 3.14767 A29 3.14157 0.00412 -0.00001 0.00000 -0.00001 3.14156 A30 3.14627 0.00346 0.00274 0.00000 0.00274 3.14900 A31 3.18459 0.02485 0.02509 0.00000 0.02484 3.20942 A32 3.13627 -0.00262 -0.00309 0.00000 -0.00301 3.13326 A33 3.13327 -0.00827 -0.00489 0.00000 -0.00493 3.12834 A34 3.14135 -0.00048 -0.00014 0.00000 -0.00014 3.14120 A35 3.14362 0.00227 0.00119 0.00000 0.00119 3.14480 A36 3.14180 -0.00010 0.00012 0.00000 0.00012 3.14192 A37 3.14389 0.00239 0.00135 0.00000 0.00135 3.14524 D1 3.08211 -0.00216 0.00135 0.00000 0.00158 3.08369 D2 -1.11015 -0.00038 -0.00076 0.00000 -0.00071 -1.11086 D3 0.98365 -0.00017 -0.00109 0.00000 -0.00101 0.98264 D4 -1.63466 -0.00447 -0.00130 0.00000 -0.00132 -1.63597 D5 0.45627 -0.00269 -0.00341 0.00000 -0.00361 0.45266 D6 2.55006 -0.00248 -0.00375 0.00000 -0.00390 2.54616 D7 1.51566 -0.00132 0.00384 0.00000 0.00392 1.51957 D8 -2.67660 0.00045 0.00174 0.00000 0.00163 -2.67498 D9 -0.58281 0.00066 0.00140 0.00000 0.00133 -0.58148 D10 -0.06953 -0.01132 -0.00440 0.00000 -0.00385 -0.07338 D11 2.02140 -0.00954 -0.00651 0.00000 -0.00614 2.01526 D12 -2.16799 -0.00934 -0.00684 0.00000 -0.00644 -2.17443 D13 -0.79418 0.00113 0.00061 0.00000 0.00061 -0.79358 D14 1.30307 -0.00229 0.00234 0.00000 0.00247 1.30554 D15 -2.89139 -0.00142 -0.00107 0.00000 -0.00115 -2.89254 D16 0.77312 -0.00049 -0.00144 0.00000 -0.00144 0.77168 D17 2.87038 -0.00391 0.00029 0.00000 0.00042 2.87080 D18 -1.32408 -0.00304 -0.00312 0.00000 -0.00320 -1.32729 D19 2.34173 -0.00181 -0.00277 0.00000 -0.00293 2.33881 D20 -1.84420 -0.00523 -0.00104 0.00000 -0.00106 -1.84526 D21 0.24453 -0.00436 -0.00445 0.00000 -0.00469 0.23984 D22 -2.37591 -0.00755 -0.00560 0.00000 -0.00511 -2.38102 D23 -0.27866 -0.01097 -0.00387 0.00000 -0.00325 -0.28190 D24 1.81007 -0.01010 -0.00728 0.00000 -0.00687 1.80320 D25 0.43438 -0.00850 -0.00875 0.00000 -0.00860 0.42578 D26 -1.65848 -0.02468 -0.00784 0.00000 -0.00766 -1.66614 D27 2.52816 0.00613 -0.00914 0.00000 -0.00907 2.51909 D28 0.57405 -0.01428 -0.01429 0.00000 -0.01416 0.55989 D29 2.67200 0.00379 -0.01222 0.00000 -0.01212 2.65988 D30 -1.52459 -0.03378 -0.01678 0.00000 -0.01666 -1.54125 D31 -0.62913 0.01571 0.00936 0.00000 0.00916 -0.61997 Item Value Threshold Converged? Maximum Force 0.425032 0.002500 NO RMS Force 0.057712 0.001667 NO Maximum Displacement 0.215464 0.010000 NO RMS Displacement 0.062827 0.006667 NO Predicted change in Energy=-1.592562D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.373902 2.302566 2.104680 2 8 0 2.085813 1.839836 4.783017 3 8 0 2.613065 4.364247 1.054053 4 8 0 -1.095981 4.717409 3.629373 5 6 0 1.448648 2.011934 3.786610 6 6 0 1.783429 3.595573 1.440816 7 6 0 -0.549168 3.818729 3.062123 8 8 0 -1.854340 0.261255 3.216411 9 6 0 -1.029919 1.018097 2.798484 10 15 0 1.637308 0.415506 1.246614 11 15 0 -0.966858 2.800854 0.146794 12 17 0 0.857478 -0.018378 -0.794861 13 17 0 3.759567 0.908696 1.145631 14 17 0 1.379655 -1.322198 2.561963 15 17 0 -1.034637 4.965090 -0.204033 16 17 0 -0.020480 1.765713 -1.582021 17 17 0 -3.006351 2.078444 0.397316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.212203 0.000000 3 O 3.219969 4.533853 0.000000 4 O 3.211964 4.442425 4.529240 0.000000 5 C 2.017036 1.195167 3.788946 3.717453 0.000000 6 C 2.024685 3.787395 1.195299 3.786727 2.850042 7 C 2.016806 3.717610 3.785452 1.195158 2.789384 8 O 3.219931 4.524486 6.439568 4.539048 3.781498 9 C 2.025324 3.784365 5.245102 3.792051 2.847349 10 P 2.427646 3.838752 4.072069 5.626258 3.005953 11 P 2.424716 5.633554 4.010382 3.977212 4.439068 12 Cl 3.745392 6.006204 5.070303 6.768864 5.045941 13 Cl 3.784888 4.110846 3.641935 6.652189 3.678621 14 Cl 3.789400 3.928129 6.010886 6.613999 3.552598 15 Cl 3.795151 6.661463 3.905063 3.841889 5.550951 16 Cl 3.746400 6.704900 4.542777 6.085051 5.571460 17 Cl 3.793605 6.724690 6.101970 4.589100 5.598103 6 7 8 9 10 6 C 0.000000 7 C 2.849464 0.000000 8 O 5.244404 3.792479 0.000000 9 C 4.049886 2.853799 1.194630 0.000000 10 P 3.189341 4.433811 4.011919 3.144124 0.000000 11 P 3.141680 3.116035 4.081634 3.195882 3.698807 12 Cl 4.349285 5.619463 4.849995 4.189114 2.228006 13 Cl 3.348368 5.541339 6.018576 5.067847 2.181151 14 Cl 5.060087 5.513588 3.659828 3.367338 2.194571 15 Cl 3.538728 3.495367 5.873449 4.959222 5.471963 16 Cl 3.967370 5.105140 5.352699 4.557052 3.545772 17 Cl 5.131527 4.020888 3.546351 3.285762 5.005022 11 12 13 14 15 11 P 0.000000 12 Cl 3.487547 0.000000 13 Cl 5.188163 3.612076 0.000000 14 Cl 5.323413 3.638802 3.556243 0.000000 15 Cl 2.193533 5.363220 6.423419 7.280764 0.000000 16 Cl 2.226196 2.138554 4.739549 5.354268 3.628136 17 Cl 2.178111 4.554902 6.906949 5.957106 3.547112 16 17 16 Cl 0.000000 17 Cl 3.595970 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 0.003137 0.878708 -0.001006 2 8 0 2.331728 3.090184 -0.073684 3 8 0 -0.082003 0.892107 -3.219821 4 8 0 -2.104213 3.302394 0.038277 5 6 0 1.465262 2.267435 -0.046407 6 6 0 -0.048153 0.882755 -2.025037 7 6 0 -1.320057 2.400565 0.023854 8 8 0 0.101823 0.929214 3.217016 9 6 0 0.062239 0.905333 2.023281 10 15 0 1.833917 -0.715557 -0.006347 11 15 0 -1.864508 -0.667528 0.016440 12 17 0 0.932249 -2.745899 0.163103 13 17 0 2.970783 -0.556228 -1.860955 14 17 0 3.179935 -0.320218 1.681279 15 17 0 -3.412612 -0.013977 -1.393466 16 17 0 -1.074166 -2.663671 -0.572392 17 17 0 -2.749559 -0.794547 2.002572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2492558 0.1877652 0.1696775 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1028.2100521738 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5202. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.252051787 A.U. after 16 cycles Convg = 0.4918D-08 -V/T = 2.2321 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5202. 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 0.004527093 0.007809643 0.021006193 2 8 0.000444062 0.001169921 0.002007933 3 8 0.000181828 0.000833914 0.001520787 4 8 0.000458345 0.000780298 0.002986384 5 6 0.006590284 -0.002374645 0.013248827 6 6 0.016677462 0.016565804 -0.010225330 7 6 -0.008958978 0.011992316 0.002577374 8 8 -0.000319720 0.000392675 0.001907312 9 6 -0.017585937 -0.016532418 0.007715233 10 15 -0.034662446 0.042939758 0.025681879 11 15 0.036284635 -0.002282827 0.060436696 12 17 0.096065095 -0.235305795 0.023429217 13 17 0.077142048 0.005483848 -0.006349287 14 17 -0.000294475 -0.064923777 0.042011030 15 17 -0.010187382 0.072398028 -0.019198827 16 17 -0.091160915 0.180351073 -0.164467467 17 17 -0.075200997 -0.019297816 -0.004287953 ------------------------------------------------------------------- Cartesian Forces: Max 0.235305795 RMS 0.057355558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.255646539 RMS 0.036518856 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.05652361 RMS(Int)= 0.00949517 Iteration 2 RMS(Cart)= 0.00904446 RMS(Int)= 0.00017871 Iteration 3 RMS(Cart)= 0.00002538 RMS(Int)= 0.00017759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81165 0.01665 0.01887 0.00000 0.01887 3.83052 R2 3.82610 0.02570 0.02421 0.00000 0.02421 3.85031 R3 3.81121 0.01613 0.01871 0.00000 0.01871 3.82992 R4 3.82731 0.02594 0.02466 0.00000 0.02466 3.85197 R5 4.58759 0.04911 0.06104 0.00000 0.06089 4.64848 R6 4.58205 0.04639 0.05899 0.00000 0.05884 4.64089 R7 2.25854 0.00174 0.02677 0.00000 0.02677 2.28531 R8 2.25879 0.00017 0.02686 0.00000 0.02686 2.28565 R9 2.25852 0.00179 0.02676 0.00000 0.02676 2.28528 R10 2.25752 0.00064 0.02639 0.00000 0.02639 2.28392 R11 4.21032 0.07581 0.13131 0.00000 0.13137 4.34169 R12 4.12178 0.07659 0.09853 0.00000 0.09853 4.22031 R13 4.14714 0.07662 0.10790 0.00000 0.10790 4.25504 R14 4.14518 0.07483 0.10718 0.00000 0.10718 4.25236 R15 4.20690 0.07790 0.12999 0.00000 0.13001 4.33691 R16 4.11603 0.07632 0.09641 0.00000 0.09641 4.21245 R17 4.04128 0.25565 0.28895 0.00000 0.28920 4.33048 A1 1.56528 -0.00008 -0.00184 0.00000 -0.00162 1.56367 A2 1.52711 -0.00522 -0.01604 0.00000 -0.01594 1.51118 A3 1.56309 -0.00073 -0.00297 0.00000 -0.00312 1.55997 A4 1.47609 -0.00662 -0.03466 0.00000 -0.03434 1.44175 A5 1.56499 -0.00115 -0.00221 0.00000 -0.00228 1.56271 A6 1.58901 0.00529 0.00664 0.00000 0.00656 1.59557 A7 1.55975 -0.00498 -0.00421 0.00000 -0.00438 1.55537 A8 1.56770 -0.00057 -0.00114 0.00000 -0.00114 1.56657 A9 1.54655 -0.00872 -0.00886 0.00000 -0.00876 1.53780 A10 1.55962 -0.00385 -0.00440 0.00000 -0.00473 1.55489 A11 1.59447 0.00555 0.00866 0.00000 0.00859 1.60305 A12 1.73362 0.02068 0.05967 0.00000 0.05918 1.79281 A13 1.86825 0.01074 -0.01577 0.00000 -0.01590 1.85235 A14 1.92514 0.01518 0.00544 0.00000 0.00553 1.93067 A15 1.92042 0.01523 0.00362 0.00000 0.00364 1.92406 A16 1.92003 -0.01156 0.00339 0.00000 0.00333 1.92336 A17 1.93253 -0.01348 0.00828 0.00000 0.00848 1.94100 A18 1.89761 -0.01552 -0.00486 0.00000 -0.00492 1.89269 A19 1.92729 0.01728 0.00614 0.00000 0.00614 1.93342 A20 1.87176 0.01201 -0.01447 0.00000 -0.01459 1.85717 A21 1.93556 0.01814 0.00925 0.00000 0.00930 1.94486 A22 1.92592 -0.01629 0.00588 0.00000 0.00611 1.93203 A23 1.89305 -0.01692 -0.00658 0.00000 -0.00667 1.88637 A24 1.91045 -0.01429 -0.00009 0.00000 -0.00008 1.91036 A25 1.89494 -0.01978 -0.01323 0.00000 -0.01279 1.88215 A26 1.85104 -0.02052 -0.01211 0.00000 -0.01173 1.83931 A27 3.14146 0.00349 -0.00005 0.00000 -0.00005 3.14141 A28 3.14767 0.00243 0.00225 0.00000 0.00225 3.14992 A29 3.14156 0.00579 -0.00001 0.00000 -0.00001 3.14155 A30 3.14900 0.00283 0.00274 0.00000 0.00274 3.15174 A31 3.20942 0.01390 0.02484 0.00000 0.02462 3.23404 A32 3.13326 -0.00162 -0.00301 0.00000 -0.00294 3.13032 A33 3.12834 -0.00425 -0.00493 0.00000 -0.00498 3.12336 A34 3.14120 -0.00064 -0.00014 0.00000 -0.00014 3.14106 A35 3.14480 0.00233 0.00119 0.00000 0.00119 3.14599 A36 3.14192 -0.00025 0.00012 0.00000 0.00012 3.14205 A37 3.14524 0.00235 0.00135 0.00000 0.00135 3.14659 D1 3.08369 -0.00164 0.00158 0.00000 0.00178 3.08547 D2 -1.11086 -0.00057 -0.00071 0.00000 -0.00066 -1.11152 D3 0.98264 -0.00050 -0.00101 0.00000 -0.00092 0.98172 D4 -1.63597 -0.00235 -0.00132 0.00000 -0.00135 -1.63733 D5 0.45266 -0.00128 -0.00361 0.00000 -0.00379 0.44887 D6 2.54616 -0.00121 -0.00390 0.00000 -0.00405 2.54211 D7 1.51957 -0.00134 0.00392 0.00000 0.00395 1.52352 D8 -2.67498 -0.00028 0.00163 0.00000 0.00151 -2.67346 D9 -0.58148 -0.00021 0.00133 0.00000 0.00125 -0.58023 D10 -0.07338 -0.00618 -0.00385 0.00000 -0.00337 -0.07675 D11 2.01526 -0.00512 -0.00614 0.00000 -0.00581 2.00944 D12 -2.17443 -0.00505 -0.00644 0.00000 -0.00607 -2.18050 D13 -0.79358 0.00095 0.00061 0.00000 0.00061 -0.79297 D14 1.30554 -0.00149 0.00247 0.00000 0.00257 1.30812 D15 -2.89254 -0.00108 -0.00115 0.00000 -0.00124 -2.89378 D16 0.77168 0.00002 -0.00144 0.00000 -0.00144 0.77024 D17 2.87080 -0.00243 0.00042 0.00000 0.00053 2.87133 D18 -1.32729 -0.00201 -0.00320 0.00000 -0.00329 -1.33057 D19 2.33881 -0.00089 -0.00293 0.00000 -0.00307 2.33574 D20 -1.84526 -0.00334 -0.00106 0.00000 -0.00110 -1.84636 D21 0.23984 -0.00292 -0.00469 0.00000 -0.00492 0.23492 D22 -2.38102 -0.00343 -0.00511 0.00000 -0.00467 -2.38569 D23 -0.28190 -0.00587 -0.00325 0.00000 -0.00270 -0.28460 D24 1.80320 -0.00546 -0.00687 0.00000 -0.00651 1.79668 D25 0.42578 -0.00552 -0.00860 0.00000 -0.00846 0.41732 D26 -1.66614 -0.02370 -0.00766 0.00000 -0.00751 -1.67365 D27 2.51909 0.01182 -0.00907 0.00000 -0.00902 2.51007 D28 0.55989 -0.00842 -0.01417 0.00000 -0.01405 0.54584 D29 2.65988 0.01048 -0.01212 0.00000 -0.01205 2.64783 D30 -1.54125 -0.02924 -0.01666 0.00000 -0.01657 -1.55782 D31 -0.61997 0.01304 0.00916 0.00000 0.00900 -0.61097 Item Value Threshold Converged? Maximum Force 0.255647 0.002500 NO RMS Force 0.036519 0.001667 NO Maximum Displacement 0.214468 0.010000 NO RMS Displacement 0.062669 0.006667 NO Predicted change in Energy=-9.503513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.367061 2.296134 2.081187 2 8 0 2.099528 1.832522 4.775183 3 8 0 2.615916 4.387363 1.026531 4 8 0 -1.086801 4.715527 3.663810 5 6 0 1.451857 2.005660 3.768690 6 6 0 1.780559 3.603687 1.415056 7 6 0 -0.543658 3.811211 3.072488 8 8 0 -1.866631 0.232682 3.219301 9 6 0 -1.038520 1.000190 2.788178 10 15 0 1.681482 0.375040 1.285794 11 15 0 -1.013614 2.852605 0.127913 12 17 0 0.899264 -0.105541 -0.820338 13 17 0 3.853440 0.888248 1.203259 14 17 0 1.416075 -1.378446 2.673189 15 17 0 -1.079334 5.078581 -0.195096 16 17 0 -0.048713 1.800383 -1.668972 17 17 0 -3.106781 2.127530 0.376797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.236355 0.000000 3 O 3.246981 4.565771 0.000000 4 O 3.236028 4.438418 4.557745 0.000000 5 C 2.027023 1.209332 3.814049 3.714722 0.000000 6 C 2.037499 3.811722 1.209512 3.809834 2.863796 7 C 2.026709 3.714945 3.807992 1.209319 2.779711 8 O 3.246925 4.550898 6.493292 4.571829 3.802321 9 C 2.038373 3.806351 5.285001 3.817432 2.859082 10 P 2.459868 3.804583 4.127846 5.670818 2.979332 11 P 2.455852 5.685890 4.041842 3.997300 4.477848 12 Cl 3.803963 6.042068 5.152087 6.877117 5.081507 13 Cl 3.861054 4.089805 3.715711 6.716276 3.687499 14 Cl 3.866967 3.898180 6.115199 6.661999 3.557187 15 Cl 3.874989 6.733925 3.952851 3.875954 5.617951 16 Cl 3.805566 6.792873 4.588948 6.165570 5.644645 17 Cl 3.873107 6.821912 6.186943 4.645697 5.683395 6 7 8 9 10 6 C 0.000000 7 C 2.862190 0.000000 8 O 5.284030 3.818073 0.000000 9 C 4.075643 2.868372 1.208596 0.000000 10 P 3.232752 4.466631 4.043244 3.169602 0.000000 11 P 3.166744 3.132142 4.141053 3.241770 3.839604 12 Cl 4.419507 5.707633 4.907470 4.242527 2.297524 13 Cl 3.422763 5.601090 6.100280 5.143517 2.233293 14 Cl 5.151447 5.561703 3.697314 3.419966 2.251671 15 Cl 3.598179 3.545460 5.980024 5.053203 5.651410 16 Cl 4.013648 5.173959 5.445891 4.635323 3.708884 17 Cl 5.209905 4.083030 3.634316 3.370958 5.179282 11 12 13 14 15 11 P 0.000000 12 Cl 3.648138 0.000000 13 Cl 5.357545 3.716143 0.000000 14 Cl 5.503055 3.753947 3.638591 0.000000 15 Cl 2.250250 5.583987 6.621673 7.493153 0.000000 16 Cl 2.294994 2.291591 4.930366 5.577180 3.739127 17 Cl 2.229131 4.740057 7.117833 6.166159 3.625784 16 17 16 Cl 0.000000 17 Cl 3.693775 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 -0.002619 -0.854985 -0.001554 2 8 0 -2.365809 -3.064019 -0.098994 3 8 0 0.110768 -0.871767 -3.246511 4 8 0 2.061197 -3.347024 0.046204 5 6 0 -1.482666 -2.238676 -0.062252 6 6 0 0.065265 -0.859550 -2.037917 7 6 0 1.289910 -2.415756 0.028626 8 8 0 -0.135301 -0.925335 3.241896 9 6 0 -0.081572 -0.892187 2.034949 10 15 0 -1.899782 0.710802 -0.007332 11 15 0 1.939202 0.648340 0.021911 12 17 0 -0.992783 2.813320 0.180778 13 17 0 -3.056798 0.537442 -1.909663 14 17 0 -3.283925 0.263882 1.711515 15 17 0 3.518660 -0.065407 -1.413185 16 17 0 1.163061 2.719456 -0.590530 17 17 0 2.852151 0.768036 2.051991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2441981 0.1784147 0.1625827 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1013.9894066145 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5175. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 9 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -617.358410187 A.U. after 20 cycles Convg = 0.2642D-08 -V/T = 2.2336 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5175. 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 0.005559713 0.008258083 0.024480556 2 8 -0.015714191 0.005761149 -0.022839379 3 8 -0.020884900 -0.019113103 0.011287097 4 8 0.014119933 -0.021773090 -0.011287653 5 6 0.019867419 -0.006101353 0.034130321 6 6 0.034272938 0.032557100 -0.019176511 7 6 -0.020631117 0.030866951 0.013482693 8 8 0.020247455 0.019513025 -0.009001781 9 6 -0.035028652 -0.032442910 0.015432596 10 15 -0.029912461 0.031100434 0.011728396 11 15 0.030080211 -0.004091170 0.041963489 12 17 0.057941371 -0.139897726 0.008318137 13 17 0.053155888 0.000824972 -0.003662813 14 17 0.002599590 -0.042597406 0.026492092 15 17 -0.008658306 0.045700748 -0.013777324 16 17 -0.054378500 0.102408711 -0.102342164 17 17 -0.052636390 -0.010974415 -0.005227751 ------------------------------------------------------------------- Cartesian Forces: Max 0.139897726 RMS 0.038248794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.147433696 RMS 0.023901671 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.05645171 RMS(Int)= 0.00952898 Iteration 2 RMS(Cart)= 0.00900723 RMS(Int)= 0.00016181 Iteration 3 RMS(Cart)= 0.00002517 RMS(Int)= 0.00016056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83052 0.01167 0.01887 0.00000 0.01887 3.84939 R2 3.85031 0.02049 0.02421 0.00000 0.02421 3.87453 R3 3.82992 0.01080 0.01871 0.00000 0.01871 3.84864 R4 3.85197 0.02064 0.02466 0.00000 0.02466 3.87663 R5 4.64848 0.03675 0.06089 0.00000 0.06076 4.70924 R6 4.64089 0.03375 0.05884 0.00000 0.05870 4.69959 R7 2.28531 -0.02825 0.02677 0.00000 0.02677 2.31207 R8 2.28565 -0.03043 0.02686 0.00000 0.02686 2.31251 R9 2.28528 -0.02814 0.02676 0.00000 0.02676 2.31204 R10 2.28392 -0.02948 0.02639 0.00000 0.02639 2.31031 R11 4.34169 0.04909 0.13137 0.00000 0.13142 4.47312 R12 4.22031 0.05202 0.09854 0.00000 0.09854 4.31885 R13 4.25504 0.04919 0.10790 0.00000 0.10790 4.36295 R14 4.25236 0.04744 0.10718 0.00000 0.10718 4.35954 R15 4.33691 0.05085 0.13001 0.00000 0.13003 4.46694 R16 4.21245 0.05241 0.09641 0.00000 0.09641 4.30886 R17 4.33048 0.14743 0.28920 0.00000 0.28941 4.61989 A1 1.56367 0.00074 -0.00162 0.00000 -0.00139 1.56227 A2 1.51118 -0.00059 -0.01594 0.00000 -0.01585 1.49532 A3 1.55997 0.00004 -0.00312 0.00000 -0.00327 1.55670 A4 1.44175 0.00580 -0.03434 0.00000 -0.03405 1.40770 A5 1.56271 -0.00061 -0.00228 0.00000 -0.00235 1.56035 A6 1.59557 0.00239 0.00656 0.00000 0.00649 1.60206 A7 1.55537 -0.00284 -0.00438 0.00000 -0.00455 1.55083 A8 1.56657 -0.00021 -0.00114 0.00000 -0.00114 1.56543 A9 1.53780 -0.00765 -0.00876 0.00000 -0.00867 1.52912 A10 1.55489 -0.00133 -0.00473 0.00000 -0.00507 1.54982 A11 1.60305 0.00188 0.00859 0.00000 0.00852 1.61158 A12 1.79281 0.00250 0.05919 0.00000 0.05876 1.85157 A13 1.85235 0.01285 -0.01590 0.00000 -0.01602 1.83633 A14 1.93067 0.01414 0.00553 0.00000 0.00561 1.93628 A15 1.92406 0.01412 0.00364 0.00000 0.00366 1.92772 A16 1.92336 -0.01207 0.00333 0.00000 0.00329 1.92665 A17 1.94100 -0.01326 0.00848 0.00000 0.00864 1.94965 A18 1.89269 -0.01499 -0.00492 0.00000 -0.00498 1.88770 A19 1.93342 0.01475 0.00614 0.00000 0.00613 1.93956 A20 1.85717 0.01358 -0.01459 0.00000 -0.01471 1.84246 A21 1.94486 0.01673 0.00930 0.00000 0.00933 1.95419 A22 1.93203 -0.01515 0.00612 0.00000 0.00633 1.93836 A23 1.88637 -0.01570 -0.00667 0.00000 -0.00676 1.87961 A24 1.91036 -0.01431 -0.00008 0.00000 -0.00005 1.91031 A25 1.88215 -0.01292 -0.01279 0.00000 -0.01239 1.86976 A26 1.83931 -0.01315 -0.01173 0.00000 -0.01139 1.82792 A27 3.14141 0.00430 -0.00005 0.00000 -0.00005 3.14136 A28 3.14992 0.00202 0.00225 0.00000 0.00225 3.15216 A29 3.14155 0.00679 -0.00001 0.00000 -0.00001 3.14154 A30 3.15174 0.00240 0.00274 0.00000 0.00274 3.15448 A31 3.23404 0.00821 0.02462 0.00000 0.02442 3.25846 A32 3.13032 -0.00086 -0.00294 0.00000 -0.00287 3.12745 A33 3.12336 -0.00160 -0.00498 0.00000 -0.00503 3.11833 A34 3.14106 -0.00080 -0.00014 0.00000 -0.00014 3.14091 A35 3.14599 0.00237 0.00119 0.00000 0.00119 3.14717 A36 3.14205 -0.00036 0.00012 0.00000 0.00012 3.14217 A37 3.14659 0.00232 0.00135 0.00000 0.00135 3.14794 D1 3.08547 -0.00141 0.00178 0.00000 0.00197 3.08745 D2 -1.11152 -0.00051 -0.00066 0.00000 -0.00060 -1.11211 D3 0.98172 -0.00099 -0.00092 0.00000 -0.00082 0.98090 D4 -1.63733 -0.00082 -0.00135 0.00000 -0.00141 -1.63873 D5 0.44887 0.00007 -0.00380 0.00000 -0.00398 0.44489 D6 2.54211 -0.00040 -0.00405 0.00000 -0.00420 2.53791 D7 1.52352 -0.00154 0.00395 0.00000 0.00396 1.52748 D8 -2.67346 -0.00064 0.00151 0.00000 0.00139 -2.67208 D9 -0.58023 -0.00112 0.00125 0.00000 0.00117 -0.57906 D10 -0.07675 -0.00314 -0.00337 0.00000 -0.00296 -0.07971 D11 2.00944 -0.00225 -0.00581 0.00000 -0.00553 2.00391 D12 -2.18050 -0.00272 -0.00607 0.00000 -0.00575 -2.18625 D13 -0.79297 0.00057 0.00061 0.00000 0.00060 -0.79237 D14 1.30812 -0.00111 0.00257 0.00000 0.00265 1.31077 D15 -2.89378 -0.00076 -0.00124 0.00000 -0.00133 -2.89511 D16 0.77024 0.00017 -0.00144 0.00000 -0.00143 0.76881 D17 2.87133 -0.00151 0.00053 0.00000 0.00061 2.87194 D18 -1.33057 -0.00116 -0.00329 0.00000 -0.00336 -1.33394 D19 2.33574 -0.00035 -0.00307 0.00000 -0.00321 2.33253 D20 -1.84636 -0.00203 -0.00110 0.00000 -0.00116 -1.84753 D21 0.23492 -0.00168 -0.00492 0.00000 -0.00514 0.22978 D22 -2.38569 -0.00121 -0.00467 0.00000 -0.00426 -2.38994 D23 -0.28460 -0.00289 -0.00270 0.00000 -0.00221 -0.28681 D24 1.79668 -0.00254 -0.00651 0.00000 -0.00619 1.79049 D25 0.41732 -0.00376 -0.00846 0.00000 -0.00832 0.40900 D26 -1.67365 -0.02168 -0.00751 0.00000 -0.00738 -1.68103 D27 2.51007 0.01382 -0.00902 0.00000 -0.00900 2.50107 D28 0.54584 -0.00458 -0.01405 0.00000 -0.01394 0.53191 D29 2.64783 0.01301 -0.01205 0.00000 -0.01200 2.63582 D30 -1.55782 -0.02462 -0.01657 0.00000 -0.01649 -1.57431 D31 -0.61097 0.01055 0.00900 0.00000 0.00887 -0.60210 Item Value Threshold Converged? Maximum Force 0.147434 0.002500 NO RMS Force 0.023902 0.001667 NO Maximum Displacement 0.213406 0.010000 NO RMS Displacement 0.062532 0.006667 NO Predicted change in Energy=-5.163562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.360255 2.288992 2.056527 2 8 0 2.113137 1.824216 4.766193 3 8 0 2.618278 4.410084 0.997611 4 8 0 -1.076627 4.712253 3.697068 5 6 0 1.454986 1.998491 3.749626 6 6 0 1.777522 3.611210 1.388038 7 6 0 -0.537603 3.802598 3.081532 8 8 0 -1.878232 0.203008 3.221150 9 6 0 -1.046816 0.981413 2.776748 10 15 0 1.724925 0.336039 1.325898 11 15 0 -1.059976 2.904159 0.109923 12 17 0 0.941569 -0.192024 -0.844477 13 17 0 3.946294 0.869652 1.262683 14 17 0 1.450762 -1.431166 2.786119 15 17 0 -1.122947 5.191501 -0.183678 16 17 0 -0.077243 1.835103 -1.755260 17 17 0 -3.207155 2.177846 0.357271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.260507 0.000000 3 O 3.273988 4.598271 0.000000 4 O 3.260092 4.433777 4.585924 0.000000 5 C 2.037010 1.223496 3.839612 3.711648 0.000000 6 C 2.050312 3.836394 1.223726 3.832764 2.877845 7 C 2.036612 3.711940 3.830320 1.223480 2.769758 8 O 3.273912 4.576734 6.546924 4.604601 3.822745 9 C 2.051422 3.827990 5.324850 3.842790 2.870531 10 P 2.492021 3.768423 4.183741 5.711601 2.951452 11 P 2.486917 5.737227 4.072512 4.017100 4.515829 12 Cl 3.861242 6.075970 5.232976 6.982168 5.115440 13 Cl 3.937562 4.067708 3.790587 6.776544 3.696726 14 Cl 3.944754 3.867422 6.219490 6.705156 3.562430 15 Cl 3.955118 6.805297 4.000353 3.910500 5.684358 16 Cl 3.863566 6.879480 4.634076 6.245369 5.716484 17 Cl 3.953004 6.918754 6.271252 4.702830 5.768518 6 7 8 9 10 6 C 0.000000 7 C 2.874778 0.000000 8 O 5.323595 3.843673 0.000000 9 C 4.101369 2.882928 1.222562 0.000000 10 P 3.276182 4.496478 4.073379 3.194374 0.000000 11 P 3.191378 3.148099 4.200654 3.287717 3.978632 12 Cl 4.488600 5.792970 4.963532 4.294637 2.367071 13 Cl 3.497918 5.658243 6.181028 5.218816 2.285436 14 Cl 5.242801 5.606527 3.733895 3.472538 2.308772 15 Cl 3.657913 3.596286 6.086737 5.147306 5.827925 16 Cl 4.058945 5.241901 5.538226 4.712532 3.871504 17 Cl 5.288101 4.145833 3.723953 3.457223 5.353122 11 12 13 14 15 11 P 0.000000 12 Cl 3.808335 0.000000 13 Cl 5.525470 3.820425 0.000000 14 Cl 5.679866 3.869881 3.720525 0.000000 15 Cl 2.306968 5.803553 6.816711 7.700869 0.000000 16 Cl 2.363801 2.444739 5.121419 5.798917 3.850815 17 Cl 2.280151 4.926703 7.328232 6.373419 3.703872 16 17 16 Cl 0.000000 17 Cl 3.791650 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 -0.001546 -0.829602 -0.002235 2 8 0 -2.398250 -3.036842 -0.123903 3 8 0 0.138994 -0.848527 -3.273151 4 8 0 2.018124 -3.388175 0.050967 5 6 0 -1.498784 -2.208724 -0.077816 6 6 0 0.082071 -0.833924 -2.050837 7 6 0 1.260123 -2.427991 0.031348 8 8 0 -0.167494 -0.920842 3.266195 9 6 0 -0.099671 -0.878043 2.046266 10 15 0 -1.965149 0.704805 -0.007660 11 15 0 2.012605 0.628850 0.027196 12 17 0 -1.054448 2.879833 0.199465 13 17 0 -3.143037 0.517126 -1.957166 14 17 0 -3.385431 0.203548 1.742188 15 17 0 3.621223 -0.145216 -1.434059 16 17 0 1.251081 2.774897 -0.606932 17 17 0 2.955298 0.739554 2.100398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2393264 0.1697811 0.1559324 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1000.4609976318 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5143. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 7 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -617.417908349 A.U. after 20 cycles Convg = 0.2115D-09 -V/T = 2.2347 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5143. 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 0.006051843 0.008867551 0.026754241 2 8 -0.030576736 0.009833056 -0.045473205 3 8 -0.039903093 -0.037594759 0.020092286 4 8 0.025970519 -0.042042202 -0.025336830 5 6 0.032052599 -0.009127011 0.053309891 6 6 0.050022722 0.047360278 -0.027115125 7 6 -0.030411687 0.047549194 0.024726217 8 8 0.038779507 0.037106582 -0.019333893 9 6 -0.050560578 -0.047040343 0.022876187 10 15 -0.022749869 0.019071619 0.002543648 11 15 0.022060029 -0.002994812 0.026420123 12 17 0.034750098 -0.080473713 0.002019574 13 17 0.033972738 -0.002155588 -0.001534131 14 17 0.004311779 -0.025330597 0.014726323 15 17 -0.007114155 0.025027881 -0.009289393 16 17 -0.032552610 0.056670669 -0.060067837 17 17 -0.034103105 -0.004727805 -0.005318076 ------------------------------------------------------------------- Cartesian Forces: Max 0.080473713 RMS 0.032498792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081635224 RMS 0.018965633 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.05640200 RMS(Int)= 0.00955833 Iteration 2 RMS(Cart)= 0.00896760 RMS(Int)= 0.00014783 Iteration 3 RMS(Cart)= 0.00002498 RMS(Int)= 0.00014646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84939 0.00720 0.01887 0.00000 0.01887 3.86827 R2 3.87453 0.01558 0.02421 0.00000 0.02421 3.89874 R3 3.84864 0.00574 0.01871 0.00000 0.01871 3.86735 R4 3.87663 0.01565 0.02466 0.00000 0.02466 3.90128 R5 4.70924 0.02833 0.06076 0.00000 0.06065 4.76988 R6 4.69959 0.02450 0.05871 0.00000 0.05859 4.75818 R7 2.31207 -0.05563 0.02677 0.00000 0.02677 2.33884 R8 2.31251 -0.05837 0.02686 0.00000 0.02686 2.33937 R9 2.31204 -0.05545 0.02676 0.00000 0.02676 2.33880 R10 2.31031 -0.05703 0.02639 0.00000 0.02639 2.33670 R11 4.47312 0.02955 0.13143 0.00000 0.13147 4.60459 R12 4.31885 0.03257 0.09854 0.00000 0.09854 4.41739 R13 4.36295 0.02819 0.10791 0.00000 0.10791 4.47085 R14 4.35954 0.02618 0.10718 0.00000 0.10718 4.46672 R15 4.46694 0.03022 0.13003 0.00000 0.13004 4.59697 R16 4.30886 0.03305 0.09642 0.00000 0.09642 4.40528 R17 4.61989 0.08164 0.28941 0.00000 0.28958 4.90947 A1 1.56227 0.00121 -0.00139 0.00000 -0.00117 1.56110 A2 1.49532 0.00139 -0.01585 0.00000 -0.01578 1.47954 A3 1.55670 0.00086 -0.00327 0.00000 -0.00344 1.55326 A4 1.40770 0.01283 -0.03405 0.00000 -0.03379 1.37391 A5 1.56035 -0.00015 -0.00235 0.00000 -0.00242 1.55794 A6 1.60206 0.00061 0.00649 0.00000 0.00643 1.60848 A7 1.55083 -0.00162 -0.00455 0.00000 -0.00472 1.54611 A8 1.56543 0.00010 -0.00114 0.00000 -0.00114 1.56429 A9 1.52912 -0.00749 -0.00867 0.00000 -0.00860 1.52052 A10 1.54982 0.00028 -0.00507 0.00000 -0.00541 1.54441 A11 1.61158 -0.00056 0.00852 0.00000 0.00848 1.62005 A12 1.85157 -0.00672 0.05876 0.00000 0.05839 1.90995 A13 1.83633 0.01263 -0.01602 0.00000 -0.01612 1.82021 A14 1.93628 0.01212 0.00561 0.00000 0.00568 1.94195 A15 1.92772 0.01222 0.00366 0.00000 0.00368 1.93141 A16 1.92665 -0.01080 0.00329 0.00000 0.00327 1.92992 A17 1.94965 -0.01165 0.00864 0.00000 0.00878 1.95843 A18 1.88770 -0.01361 -0.00498 0.00000 -0.00504 1.88266 A19 1.93956 0.01205 0.00613 0.00000 0.00614 1.94569 A20 1.84246 0.01272 -0.01471 0.00000 -0.01481 1.82764 A21 1.95419 0.01463 0.00933 0.00000 0.00936 1.96355 A22 1.93836 -0.01289 0.00633 0.00000 0.00651 1.94487 A23 1.87961 -0.01392 -0.00676 0.00000 -0.00686 1.87275 A24 1.91031 -0.01267 -0.00005 0.00000 0.00001 1.91032 A25 1.86976 -0.00858 -0.01239 0.00000 -0.01204 1.85771 A26 1.82792 -0.00761 -0.01139 0.00000 -0.01109 1.81683 A27 3.14136 0.00488 -0.00005 0.00000 -0.00005 3.14131 A28 3.15216 0.00168 0.00225 0.00000 0.00225 3.15441 A29 3.14154 0.00711 -0.00001 0.00000 -0.00001 3.14153 A30 3.15448 0.00210 0.00274 0.00000 0.00274 3.15722 A31 3.25846 0.00609 0.02442 0.00000 0.02425 3.28271 A32 3.12745 -0.00024 -0.00287 0.00000 -0.00281 3.12463 A33 3.11833 0.00002 -0.00503 0.00000 -0.00508 3.11325 A34 3.14091 -0.00094 -0.00014 0.00000 -0.00014 3.14077 A35 3.14717 0.00240 0.00119 0.00000 0.00119 3.14836 A36 3.14217 -0.00043 0.00012 0.00000 0.00012 3.14229 A37 3.14794 0.00231 0.00135 0.00000 0.00135 3.14928 D1 3.08745 -0.00128 0.00197 0.00000 0.00215 3.08960 D2 -1.11211 -0.00029 -0.00060 0.00000 -0.00053 -1.11264 D3 0.98090 -0.00144 -0.00082 0.00000 -0.00071 0.98020 D4 -1.63873 0.00028 -0.00141 0.00000 -0.00148 -1.64021 D5 0.44489 0.00126 -0.00398 0.00000 -0.00415 0.44074 D6 2.53791 0.00011 -0.00420 0.00000 -0.00434 2.53358 D7 1.52748 -0.00186 0.00396 0.00000 0.00393 1.53142 D8 -2.67208 -0.00087 0.00139 0.00000 0.00126 -2.67082 D9 -0.57906 -0.00202 0.00117 0.00000 0.00108 -0.57798 D10 -0.07971 -0.00142 -0.00296 0.00000 -0.00260 -0.08231 D11 2.00391 -0.00043 -0.00553 0.00000 -0.00528 1.99864 D12 -2.18625 -0.00159 -0.00575 0.00000 -0.00546 -2.19171 D13 -0.79237 0.00009 0.00060 0.00000 0.00060 -0.79177 D14 1.31077 -0.00102 0.00265 0.00000 0.00270 1.31346 D15 -2.89511 -0.00054 -0.00133 0.00000 -0.00142 -2.89653 D16 0.76881 0.00015 -0.00143 0.00000 -0.00142 0.76739 D17 2.87194 -0.00096 0.00061 0.00000 0.00068 2.87262 D18 -1.33394 -0.00048 -0.00336 0.00000 -0.00344 -1.33737 D19 2.33253 -0.00003 -0.00321 0.00000 -0.00335 2.32918 D20 -1.84753 -0.00114 -0.00116 0.00000 -0.00124 -1.84877 D21 0.22978 -0.00066 -0.00514 0.00000 -0.00536 0.22442 D22 -2.38994 -0.00016 -0.00426 0.00000 -0.00388 -2.39383 D23 -0.28681 -0.00127 -0.00221 0.00000 -0.00178 -0.28859 D24 1.79049 -0.00079 -0.00619 0.00000 -0.00590 1.78460 D25 0.40900 -0.00281 -0.00832 0.00000 -0.00820 0.40080 D26 -1.68103 -0.01891 -0.00738 0.00000 -0.00726 -1.68829 D27 2.50107 0.01338 -0.00900 0.00000 -0.00900 2.49207 D28 0.53191 -0.00223 -0.01394 0.00000 -0.01383 0.51807 D29 2.63582 0.01297 -0.01200 0.00000 -0.01197 2.62386 D30 -1.57431 -0.02017 -0.01649 0.00000 -0.01644 -1.59075 D31 -0.60210 0.00815 0.00887 0.00000 0.00876 -0.59334 Item Value Threshold Converged? Maximum Force 0.081635 0.002500 NO RMS Force 0.018966 0.001667 NO Maximum Displacement 0.216452 0.010000 NO RMS Displacement 0.062415 0.006667 NO Predicted change in Energy=-2.242569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.353486 2.281139 2.030695 2 8 0 2.126639 1.814920 4.756048 3 8 0 2.620132 4.432424 0.967288 4 8 0 -1.065455 4.707567 3.729145 5 6 0 1.458035 1.990426 3.729417 6 6 0 1.774307 3.618153 1.359764 7 6 0 -0.531000 3.792879 3.089254 8 8 0 -1.889101 0.172210 3.221960 9 6 0 -1.054785 0.961753 2.764203 10 15 0 1.767607 0.298518 1.366899 11 15 0 -1.105917 2.955501 0.092835 12 17 0 0.984386 -0.277821 -0.867295 13 17 0 4.038077 0.852954 1.323930 14 17 0 1.483629 -1.480327 2.900660 15 17 0 -1.165416 5.303800 -0.169773 16 17 0 -0.106067 1.869858 -1.840889 17 17 0 -3.307430 2.229420 0.338828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.284659 0.000000 3 O 3.300991 4.631368 0.000000 4 O 3.284156 4.428477 4.613796 0.000000 5 C 2.046998 1.237661 3.865641 3.708215 0.000000 6 C 2.063126 3.861417 1.237939 3.855521 2.892193 7 C 2.046514 3.708581 3.852453 1.237641 2.759512 8 O 3.300893 4.601966 6.600466 4.637359 3.842752 9 C 2.064471 3.849260 5.364650 3.868120 2.881679 10 P 2.524114 3.730243 4.239772 5.748579 2.922308 11 P 2.517920 5.787565 4.102367 4.036598 4.553016 12 Cl 3.917226 6.107888 5.312981 7.084010 5.147723 13 Cl 4.014404 4.044553 3.866571 6.832946 3.706323 14 Cl 4.022772 3.835958 6.323780 6.743460 3.568420 15 Cl 4.035542 6.875582 4.047540 3.945509 5.750184 16 Cl 3.920396 6.964738 4.678115 6.324421 5.786991 17 Cl 4.033286 7.015180 6.354855 4.760453 5.853450 6 7 8 9 10 6 C 0.000000 7 C 2.887232 0.000000 8 O 5.363102 3.869276 0.000000 9 C 4.127066 2.897462 1.236529 0.000000 10 P 3.319650 4.523347 4.102282 3.218421 0.000000 11 P 3.215573 3.163899 4.260458 3.333744 4.115816 12 Cl 4.556575 5.875481 5.018113 4.345404 2.436642 13 Cl 3.573831 5.712792 6.260780 5.293719 2.337580 14 Cl 5.334169 5.648097 3.769539 3.525042 2.365873 15 Cl 3.717910 3.647824 6.193608 5.241547 6.001402 16 Cl 4.103233 5.308945 5.629713 4.788694 4.033568 17 Cl 5.366092 4.209254 3.815262 3.544550 5.526420 11 12 13 14 15 11 P 0.000000 12 Cl 3.968071 0.000000 13 Cl 5.691835 3.924939 0.000000 14 Cl 5.853734 3.986571 3.802036 0.000000 15 Cl 2.363686 6.021849 7.008389 7.903757 0.000000 16 Cl 2.432614 2.597980 5.312637 6.019399 3.963181 17 Cl 2.331172 5.114751 7.538008 6.578712 3.781364 16 17 16 Cl 0.000000 17 Cl 3.889625 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 -0.000025 -0.802551 -0.003068 2 8 0 -2.429439 -3.008386 -0.148754 3 8 0 0.166865 -0.822109 -3.299780 4 8 0 1.974695 -3.426110 0.052538 5 6 0 -1.513904 -2.177406 -0.093323 6 6 0 0.098653 -0.805712 -2.063830 7 6 0 1.230468 -2.437444 0.032011 8 8 0 -0.198790 -0.915998 3.289881 9 6 0 -0.116830 -0.863070 2.057208 10 15 0 -2.029897 0.697701 -0.007352 11 15 0 2.084770 0.608936 0.032362 12 17 0 -1.116991 2.945453 0.219447 13 17 0 -3.229274 0.495650 -2.003585 14 17 0 -3.484382 0.139328 1.773111 15 17 0 3.720377 -0.225532 -1.456082 16 17 0 1.338459 2.830036 -0.621353 17 17 0 3.058929 0.708604 2.147887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2346224 0.1618013 0.1496942 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 987.5680378707 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 6 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.445641236 A.U. after 17 cycles Convg = 0.8557D-08 -V/T = 2.2357 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5111. 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 0.006036616 0.009617008 0.028014689 2 8 -0.044225187 0.013449155 -0.066024581 3 8 -0.057011827 -0.054696996 0.028021602 4 8 0.036170937 -0.060188777 -0.039079814 5 6 0.043294647 -0.011568808 0.070837617 6 6 0.064073327 0.060994885 -0.034198614 7 6 -0.038537933 0.062200594 0.036137482 8 8 0.055394884 0.053285555 -0.029113141 9 6 -0.064330447 -0.060425396 0.029985387 10 15 -0.014617118 0.007512820 -0.003523095 11 15 0.013608150 -0.000434730 0.013394689 12 17 0.021610709 -0.044211635 0.001898349 13 17 0.018609858 -0.003924359 -0.000012787 14 17 0.005133410 -0.012043474 0.005672756 15 17 -0.005632404 0.008875962 -0.005727456 16 17 -0.020783753 0.031665492 -0.031321324 17 17 -0.018793869 -0.000107296 -0.004961758 ------------------------------------------------------------------- Cartesian Forces: Max 0.070837617 RMS 0.035863546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083813648 RMS 0.019901770 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Eigenvalues --- 0.00304 0.01246 0.04921 0.06881 0.07148 Eigenvalues --- 0.07459 0.07675 0.09352 0.10932 0.12117 Eigenvalues --- 0.13268 0.14268 0.15009 0.15475 0.15852 Eigenvalues --- 0.16086 0.16685 0.17589 0.18573 0.18573 Eigenvalues --- 0.18582 0.18851 0.18998 0.24468 0.24953 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25002 0.25373 Eigenvalues --- 0.29987 0.30380 0.30384 0.30384 0.30528 Eigenvalues --- 0.45590 1.29895 1.29895 1.29895 1.36581 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.55905507D-02. Quartic linear search produced a step of 0.87792. Iteration 1 RMS(Cart)= 0.09335800 RMS(Int)= 0.00996495 Iteration 2 RMS(Cart)= 0.00875394 RMS(Int)= 0.00047605 Iteration 3 RMS(Cart)= 0.00002579 RMS(Int)= 0.00047557 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86827 0.00322 0.01657 0.00385 0.02042 3.88868 R2 3.89874 0.01095 0.02126 0.03614 0.05740 3.95614 R3 3.86735 0.00099 0.01643 -0.00861 0.00781 3.87517 R4 3.90128 0.01096 0.02165 0.03606 0.05771 3.95899 R5 4.76988 0.02253 0.05324 0.10370 0.15685 4.92674 R6 4.75818 0.01769 0.05144 0.07386 0.12515 4.88333 R7 2.33884 -0.08057 0.02350 -0.07304 -0.04954 2.28930 R8 2.33937 -0.08381 0.02358 -0.07576 -0.05218 2.28719 R9 2.33880 -0.08031 0.02349 -0.07280 -0.04931 2.28950 R10 2.33670 -0.08218 0.02317 -0.07440 -0.05123 2.28547 R11 4.60459 0.01442 0.11542 0.02805 0.14355 4.74814 R12 4.41739 0.01716 0.08651 0.02888 0.11538 4.53277 R13 4.47085 0.01212 0.09473 0.01445 0.10918 4.58004 R14 4.46672 0.00958 0.09410 0.00581 0.09991 4.56663 R15 4.59697 0.01396 0.11416 0.02415 0.13822 4.73520 R16 4.40528 0.01727 0.08465 0.02798 0.11262 4.51790 R17 4.90947 0.04347 0.25423 0.03915 0.29362 5.20309 A1 1.56110 0.00144 -0.00103 0.01577 0.01498 1.57608 A2 1.47954 0.00152 -0.01385 0.00524 -0.00855 1.47099 A3 1.55326 0.00172 -0.00302 0.01157 0.00837 1.56163 A4 1.37391 0.01617 -0.02967 0.06604 0.03660 1.41051 A5 1.55794 0.00029 -0.00212 0.00478 0.00249 1.56043 A6 1.60848 -0.00050 0.00564 -0.00794 -0.00277 1.60572 A7 1.54611 -0.00092 -0.00414 -0.00291 -0.00670 1.53940 A8 1.56429 0.00035 -0.00100 0.00367 0.00244 1.56673 A9 1.52052 -0.00762 -0.00755 -0.02490 -0.03239 1.48814 A10 1.54441 0.00130 -0.00475 0.00954 0.00478 1.54919 A11 1.62005 -0.00228 0.00744 -0.02374 -0.01661 1.60345 A12 1.90995 -0.01010 0.05126 -0.04685 0.00406 1.91401 A13 1.82021 0.01079 -0.01415 0.03399 0.01936 1.83957 A14 1.94195 0.00961 0.00498 0.03914 0.04421 1.98616 A15 1.93141 0.01004 0.00323 0.04127 0.04413 1.97554 A16 1.92992 -0.00851 0.00287 -0.02772 -0.02602 1.90389 A17 1.95843 -0.00931 0.00771 -0.02109 -0.01422 1.94422 A18 1.88266 -0.01168 -0.00443 -0.06103 -0.06652 1.81614 A19 1.94569 0.00952 0.00539 0.03873 0.04387 1.98957 A20 1.82764 0.01054 -0.01301 0.03259 0.01901 1.84665 A21 1.96355 0.01214 0.00822 0.05008 0.05814 2.02169 A22 1.94487 -0.01020 0.00572 -0.02875 -0.02361 1.92126 A23 1.87275 -0.01185 -0.00602 -0.05662 -0.06444 1.80831 A24 1.91032 -0.01017 0.00000 -0.03533 -0.03653 1.87379 A25 1.85771 -0.00547 -0.01057 -0.00308 -0.01334 1.84437 A26 1.81683 -0.00367 -0.00974 0.00850 -0.00125 1.81558 A27 3.14131 0.00528 -0.00004 0.01895 0.01891 3.16022 A28 3.15441 0.00136 0.00197 0.00414 0.00611 3.16052 A29 3.14153 0.00691 -0.00001 0.02278 0.02277 3.16430 A30 3.15722 0.00181 0.00240 0.00585 0.00825 3.16547 A31 3.28271 0.00612 0.02129 0.01999 0.04113 3.32384 A32 3.12463 0.00031 -0.00247 0.00585 0.00284 3.12748 A33 3.11325 0.00094 -0.00446 0.00912 0.00477 3.11802 A34 3.14077 -0.00099 -0.00013 -0.00355 -0.00368 3.13709 A35 3.14836 0.00246 0.00104 0.00871 0.00975 3.15811 A36 3.14229 -0.00044 0.00011 -0.00149 -0.00138 3.14091 A37 3.14928 0.00234 0.00118 0.00827 0.00945 3.15873 D1 3.08960 -0.00119 0.00189 -0.00205 0.00025 3.08984 D2 -1.11264 -0.00005 -0.00046 0.00497 0.00464 -1.10800 D3 0.98020 -0.00174 -0.00062 -0.01861 -0.01933 0.96087 D4 -1.64021 0.00105 -0.00130 0.01835 0.01737 -1.62284 D5 0.44074 0.00219 -0.00365 0.02537 0.02176 0.46250 D6 2.53358 0.00050 -0.00381 0.00179 -0.00221 2.53137 D7 1.53142 -0.00230 0.00345 -0.01038 -0.00658 1.52484 D8 -2.67082 -0.00115 0.00110 -0.00336 -0.00219 -2.67301 D9 -0.57798 -0.00285 0.00094 -0.02694 -0.02616 -0.60414 D10 -0.08231 -0.00044 -0.00228 0.01091 0.00940 -0.07291 D11 1.99864 0.00070 -0.00463 0.01793 0.01379 2.01243 D12 -2.19171 -0.00099 -0.00479 -0.00565 -0.01018 -2.20189 D13 -0.79177 -0.00046 0.00052 -0.00458 -0.00421 -0.79598 D14 1.31346 -0.00114 0.00237 0.00168 0.00419 1.31766 D15 -2.89653 -0.00048 -0.00125 0.00566 0.00427 -2.89226 D16 0.76739 0.00007 -0.00125 0.00096 -0.00037 0.76701 D17 2.87262 -0.00061 0.00060 0.00721 0.00803 2.88065 D18 -1.33737 0.00004 -0.00302 0.01119 0.00810 -1.32928 D19 2.32918 0.00015 -0.00294 0.00460 0.00184 2.33102 D20 -1.84877 -0.00053 -0.00109 0.01086 0.01024 -1.83853 D21 0.22442 0.00012 -0.00471 0.01483 0.01032 0.23474 D22 -2.39383 0.00026 -0.00341 0.00423 0.00118 -2.39265 D23 -0.28859 -0.00042 -0.00156 0.01049 0.00958 -0.27901 D24 1.78460 0.00023 -0.00518 0.01447 0.00965 1.79425 D25 0.40080 -0.00241 -0.00720 -0.03011 -0.03705 0.36375 D26 -1.68829 -0.01569 -0.00638 -0.08196 -0.08705 -1.77534 D27 2.49207 0.01140 -0.00790 0.02933 0.02077 2.51284 D28 0.51807 -0.00110 -0.01214 -0.02199 -0.03419 0.48388 D29 2.62386 0.01130 -0.01051 0.02902 0.01732 2.64118 D30 -1.59075 -0.01615 -0.01443 -0.08133 -0.09418 -1.68493 D31 -0.59334 0.00603 0.00769 0.04315 0.05033 -0.54301 Item Value Threshold Converged? Maximum Force 0.083814 0.002500 NO RMS Force 0.019902 0.001667 NO Maximum Displacement 0.294894 0.010000 NO RMS Displacement 0.095824 0.006667 NO Predicted change in Energy=-2.738984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.369958 2.287388 2.074479 2 8 0 2.070589 1.904997 4.840110 3 8 0 2.624212 4.442957 0.985529 4 8 0 -1.058909 4.707400 3.730541 5 6 0 1.445293 2.033899 3.810551 6 6 0 1.802810 3.642291 1.371691 7 6 0 -0.537588 3.812734 3.101534 8 8 0 -1.896322 0.186814 3.244491 9 6 0 -1.074416 0.952939 2.797038 10 15 0 1.824432 0.242229 1.368161 11 15 0 -1.147331 2.996527 0.106546 12 17 0 1.046048 -0.363826 -0.942683 13 17 0 4.177637 0.702888 1.307458 14 17 0 1.631317 -1.636378 2.887250 15 17 0 -1.270699 5.386717 -0.227402 16 17 0 -0.187580 1.892059 -1.927626 17 17 0 -3.438321 2.331740 0.265302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.269110 0.000000 3 O 3.303627 4.648176 0.000000 4 O 3.262003 4.344924 4.601131 0.000000 5 C 2.057801 1.211446 3.895403 3.664020 0.000000 6 C 2.093498 3.888422 1.210327 3.858506 2.943260 7 C 2.050649 3.669427 3.856377 1.211550 2.756588 8 O 3.304144 4.608094 6.607034 4.623116 3.859862 9 C 2.095009 3.869317 5.398300 3.868804 2.923117 10 P 2.607116 3.857437 4.293271 5.816550 3.052719 11 P 2.584145 5.826927 4.133922 4.008522 4.622554 12 Cl 4.072996 6.295866 5.414219 7.210215 5.338699 13 Cl 4.194924 4.285365 4.062621 7.023452 3.937356 14 Cl 4.200900 4.067918 6.446759 6.942044 3.789198 15 Cl 4.194788 6.997589 4.187148 4.021398 5.909574 16 Cl 4.060047 7.134546 4.785366 6.379672 5.967669 17 Cl 4.216406 7.173497 6.459897 4.828379 6.042117 6 7 8 9 10 6 C 0.000000 7 C 2.915282 0.000000 8 O 5.397340 3.874776 0.000000 9 C 4.188395 2.925633 1.209418 0.000000 10 P 3.400133 4.618683 4.167457 3.309097 0.000000 11 P 3.274284 3.163532 4.278105 3.379396 4.243726 12 Cl 4.688069 6.025550 5.147151 4.496193 2.512605 13 Cl 3.779421 5.926484 6.396203 5.464929 2.398639 14 Cl 5.494604 5.868806 3.986965 3.746157 2.423651 15 Cl 3.878991 3.754556 6.283664 5.370675 6.212199 16 Cl 4.232075 5.394808 5.707754 4.898049 4.199089 17 Cl 5.514625 4.318773 3.981712 3.728112 5.768789 11 12 13 14 15 11 P 0.000000 12 Cl 4.147742 0.000000 13 Cl 5.921002 4.000983 0.000000 14 Cl 6.075937 4.078028 3.801533 0.000000 15 Cl 2.416556 6.240808 7.347000 8.212588 0.000000 16 Cl 2.505759 2.753356 5.561926 6.240295 4.034419 17 Cl 2.390770 5.369810 7.857612 6.951388 3.778125 16 17 16 Cl 0.000000 17 Cl 3.945829 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 -0.003268 -0.854015 -0.006436 2 8 0 -2.307345 -3.170122 -0.124571 3 8 0 0.155596 -0.842772 -3.306222 4 8 0 2.028627 -3.405702 0.024476 5 6 0 -1.463702 -2.301974 -0.077791 6 6 0 0.091262 -0.830592 -2.097667 7 6 0 1.287562 -2.447298 0.012783 8 8 0 -0.143907 -0.962251 3.292939 9 6 0 -0.082831 -0.904181 2.086461 10 15 0 -2.111206 0.680092 0.006583 11 15 0 2.131751 0.601493 0.025178 12 17 0 -1.229870 3.023167 0.222060 13 17 0 -3.436520 0.520842 -1.986317 14 17 0 -3.664725 0.152270 1.790418 15 17 0 3.861561 -0.158516 -1.481438 16 17 0 1.392980 2.910640 -0.607978 17 17 0 3.251372 0.763120 2.131384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2272098 0.1520045 0.1388003 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 970.3897926218 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5064. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.483441328 A.U. after 17 cycles Convg = 0.7072D-08 -V/T = 2.2364 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5064. 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 0.001563811 0.004834655 0.013533456 2 8 -0.018095185 0.004939983 -0.028110948 3 8 -0.024056315 -0.023322176 0.011898240 4 8 0.015095373 -0.025077938 -0.015922619 5 6 0.016168897 -0.004487968 0.027106064 6 6 0.026149423 0.023540680 -0.013450565 7 6 -0.014840129 0.024643497 0.013470846 8 8 0.022896804 0.022278957 -0.012326381 9 6 -0.024260673 -0.024172784 0.011532677 10 15 -0.009088137 0.004115759 -0.004084402 11 15 0.008775163 -0.002457866 0.003420822 12 17 0.016984166 -0.022265812 0.010592657 13 17 0.001811478 -0.004431453 0.000133911 14 17 0.003768932 0.000590392 -0.002988321 15 17 -0.002811297 -0.003709470 -0.002062677 16 17 -0.017086586 0.022236435 -0.009402150 17 17 -0.002975725 0.002745109 -0.003340609 ------------------------------------------------------------------- Cartesian Forces: Max 0.028110948 RMS 0.015165931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035549019 RMS 0.008583800 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.38D+00 RLast= 5.33D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00301 0.01173 0.04673 0.06479 0.06594 Eigenvalues --- 0.06965 0.07408 0.09193 0.10007 0.11085 Eigenvalues --- 0.13242 0.14294 0.15217 0.15520 0.15633 Eigenvalues --- 0.16034 0.16615 0.17361 0.18571 0.18573 Eigenvalues --- 0.18597 0.18899 0.19262 0.24361 0.24587 Eigenvalues --- 0.24991 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25035 0.25212 Eigenvalues --- 0.30014 0.30330 0.30384 0.30386 0.30456 Eigenvalues --- 0.46931 1.20274 1.29895 1.29895 1.29899 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.02404347D-03. Quartic linear search produced a step of 0.65398. Iteration 1 RMS(Cart)= 0.08307253 RMS(Int)= 0.00293261 Iteration 2 RMS(Cart)= 0.00341109 RMS(Int)= 0.00118858 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00118855 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88868 -0.00191 0.01335 -0.02364 -0.01029 3.87839 R2 3.95614 0.00210 0.03754 -0.01058 0.02696 3.98309 R3 3.87517 -0.00166 0.00511 -0.01500 -0.00989 3.86527 R4 3.95899 0.00187 0.03774 -0.01255 0.02519 3.98418 R5 4.92674 0.00395 0.10258 -0.03662 0.06614 4.99288 R6 4.88333 0.00312 0.08184 -0.02682 0.05507 4.93840 R7 2.28930 -0.03376 -0.03240 -0.00571 -0.03811 2.25120 R8 2.28719 -0.03555 -0.03412 -0.00649 -0.04061 2.24657 R9 2.28950 -0.03328 -0.03225 -0.00523 -0.03747 2.25202 R10 2.28547 -0.03424 -0.03350 -0.00556 -0.03907 2.24640 R11 4.74814 -0.00271 0.09388 -0.03556 0.05837 4.80650 R12 4.53277 0.00092 0.07546 -0.02173 0.05373 4.58650 R13 4.58004 -0.00263 0.07140 -0.03127 0.04014 4.62017 R14 4.56663 -0.00325 0.06534 -0.02990 0.03544 4.60207 R15 4.73520 -0.00215 0.09039 -0.03114 0.05900 4.79420 R16 4.51790 0.00187 0.07365 -0.01685 0.05681 4.57471 R17 5.20309 0.02431 0.19202 0.01070 0.20268 5.40577 A1 1.57608 0.00025 0.00980 0.00224 0.01260 1.58868 A2 1.47099 0.00117 -0.00559 0.00474 -0.00080 1.47019 A3 1.56163 0.00040 0.00547 -0.00452 0.00070 1.56234 A4 1.41051 0.00753 0.02394 0.01503 0.03922 1.44973 A5 1.56043 0.00045 0.00163 0.00318 0.00473 1.56516 A6 1.60572 -0.00128 -0.00181 -0.01248 -0.01517 1.59055 A7 1.53940 0.00058 -0.00438 0.01426 0.01078 1.55018 A8 1.56673 0.00067 0.00160 0.00700 0.00830 1.57504 A9 1.48814 -0.00191 -0.02118 0.00521 -0.01592 1.47222 A10 1.54919 0.00039 0.00313 0.00190 0.00533 1.55452 A11 1.60345 -0.00104 -0.01086 -0.00998 -0.02173 1.58171 A12 1.91401 -0.00682 0.00265 -0.02546 -0.02295 1.89106 A13 1.83957 0.00773 0.01266 0.03736 0.04790 1.88748 A14 1.98616 0.00512 0.02891 0.02252 0.05160 2.03776 A15 1.97554 0.00511 0.02886 0.01580 0.04440 2.01993 A16 1.90389 -0.00563 -0.01702 -0.02102 -0.04122 1.86268 A17 1.94422 -0.00649 -0.00930 -0.01640 -0.02783 1.91638 A18 1.81614 -0.00670 -0.04350 -0.04108 -0.08634 1.72980 A19 1.98957 0.00502 0.02869 0.01517 0.04417 2.03374 A20 1.84665 0.00742 0.01243 0.03852 0.04866 1.89532 A21 2.02169 0.00594 0.03802 0.02116 0.05886 2.08055 A22 1.92126 -0.00688 -0.01544 -0.02090 -0.03798 1.88328 A23 1.80831 -0.00691 -0.04215 -0.03966 -0.08439 1.72392 A24 1.87379 -0.00612 -0.02389 -0.01939 -0.04649 1.82730 A25 1.84437 -0.00375 -0.00873 0.00076 -0.01004 1.83433 A26 1.81558 -0.00316 -0.00082 0.00355 0.00015 1.81572 A27 3.16022 0.00370 0.01237 0.01231 0.02468 3.18490 A28 3.16052 0.00059 0.00400 0.00098 0.00498 3.16550 A29 3.16430 0.00371 0.01489 0.00898 0.02387 3.18816 A30 3.16547 -0.00027 0.00540 -0.00551 -0.00011 3.16535 A31 3.32384 0.00076 0.02690 -0.00973 0.01697 3.34081 A32 3.12748 0.00106 0.00186 0.01044 0.01176 3.13924 A33 3.11802 0.00091 0.00312 0.01001 0.01332 3.13134 A34 3.13709 -0.00035 -0.00241 -0.00009 -0.00250 3.13460 A35 3.15811 0.00089 0.00637 0.00045 0.00683 3.16493 A36 3.14091 -0.00035 -0.00090 -0.00132 -0.00222 3.13870 A37 3.15873 0.00132 0.00618 0.00349 0.00967 3.16841 D1 3.08984 -0.00103 0.00016 0.00238 0.00345 3.09329 D2 -1.10800 0.00006 0.00304 0.01399 0.01751 -1.09049 D3 0.96087 -0.00125 -0.01264 -0.01196 -0.02514 0.93573 D4 -1.62284 -0.00030 0.01136 0.00719 0.01936 -1.60349 D5 0.46250 0.00079 0.01423 0.01881 0.03342 0.49592 D6 2.53137 -0.00052 -0.00144 -0.00714 -0.00923 2.52214 D7 1.52484 -0.00122 -0.00430 0.00757 0.00420 1.52904 D8 -2.67301 -0.00012 -0.00143 0.01919 0.01826 -2.65474 D9 -0.60414 -0.00143 -0.01711 -0.00676 -0.02439 -0.62853 D10 -0.07291 -0.00033 0.00615 0.01719 0.02505 -0.04786 D11 2.01243 0.00076 0.00902 0.02880 0.03911 2.05154 D12 -2.20189 -0.00055 -0.00666 0.00285 -0.00354 -2.20543 D13 -0.79598 -0.00090 -0.00275 0.01749 0.01425 -0.78172 D14 1.31766 -0.00135 0.00274 0.02709 0.03050 1.34816 D15 -2.89226 -0.00028 0.00279 0.04245 0.04555 -2.84671 D16 0.76701 -0.00043 -0.00024 0.01934 0.01843 0.78544 D17 2.88065 -0.00088 0.00525 0.02894 0.03468 2.91533 D18 -1.32928 0.00018 0.00530 0.04430 0.04973 -1.27954 D19 2.33102 0.00026 0.00121 0.02736 0.02840 2.35942 D20 -1.83853 -0.00019 0.00670 0.03697 0.04465 -1.79387 D21 0.23474 0.00087 0.00675 0.05232 0.05970 0.29444 D22 -2.39265 0.00011 0.00077 0.02510 0.02615 -2.36649 D23 -0.27901 -0.00034 0.00627 0.03470 0.04240 -0.23661 D24 1.79425 0.00072 0.00631 0.05006 0.05745 1.85170 D25 0.36375 -0.00178 -0.02423 -0.06302 -0.08738 0.27637 D26 -1.77534 -0.00933 -0.05693 -0.10025 -0.15402 -1.92936 D27 2.51284 0.00568 0.01358 -0.02910 -0.01766 2.49518 D28 0.48388 -0.00115 -0.02236 -0.07081 -0.09407 0.38982 D29 2.64118 0.00559 0.01133 -0.04043 -0.03226 2.60892 D30 -1.68493 -0.00904 -0.06159 -0.10713 -0.16541 -1.85034 D31 -0.54301 0.00415 0.03292 0.09666 0.12693 -0.41608 Item Value Threshold Converged? Maximum Force 0.035549 0.002500 NO RMS Force 0.008584 0.001667 NO Maximum Displacement 0.280711 0.010000 NO RMS Displacement 0.084670 0.006667 NO Predicted change in Energy=-8.106539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.385038 2.301363 2.121605 2 8 0 1.996762 1.970878 4.916181 3 8 0 2.645095 4.439415 1.032475 4 8 0 -1.050219 4.712027 3.734826 5 6 0 1.418442 2.064339 3.878895 6 6 0 1.834628 3.654752 1.407678 7 6 0 -0.540297 3.833033 3.112293 8 8 0 -1.894533 0.204080 3.249985 9 6 0 -1.077666 0.953506 2.820801 10 15 0 1.852681 0.242980 1.353572 11 15 0 -1.163247 2.995092 0.133935 12 17 0 1.148889 -0.395177 -1.005831 13 17 0 4.256409 0.574456 1.299795 14 17 0 1.765392 -1.723114 2.804206 15 17 0 -1.336750 5.379794 -0.328486 16 17 0 -0.336126 1.850144 -1.973489 17 17 0 -3.523366 2.465809 0.234530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.242920 0.000000 3 O 3.296260 4.647277 0.000000 4 O 3.236317 4.265395 4.586106 0.000000 5 C 2.052358 1.191282 3.904840 3.622884 0.000000 6 C 2.107763 3.895037 1.188836 3.854321 2.968087 7 C 2.045415 3.627438 3.852281 1.191720 2.748202 8 O 3.296708 4.586934 6.592696 4.611888 3.851220 9 C 2.108340 3.857172 5.404500 3.868162 2.929858 10 P 2.642119 3.962143 4.282650 5.836915 3.143751 11 P 2.613289 5.822762 4.170961 3.990872 4.642860 12 Cl 4.199482 6.433298 5.455878 7.307081 5.475621 13 Cl 4.317997 4.487120 4.195915 7.156059 4.114070 14 Cl 4.309030 4.261403 6.472224 7.085532 3.952232 15 Cl 4.294676 7.087986 4.311800 4.127774 6.023735 16 Cl 4.182519 7.274922 4.962643 6.425352 6.113492 17 Cl 4.343238 7.254973 6.525470 4.838803 6.153376 6 7 8 9 10 6 C 0.000000 7 C 2.928782 0.000000 8 O 5.404431 3.875850 0.000000 9 C 4.216053 2.943707 1.188743 0.000000 10 P 3.412249 4.659177 4.199942 3.353288 0.000000 11 P 3.323376 3.156079 4.246680 3.375596 4.261156 12 Cl 4.764157 6.139223 5.266260 4.628131 2.543491 13 Cl 3.919807 6.075514 6.463321 5.559631 2.427072 14 Cl 5.556666 6.023445 4.160271 3.904810 2.444890 15 Cl 4.005955 3.855616 6.317008 5.438489 6.276038 16 Cl 4.404665 5.462482 5.694105 4.933462 4.294552 17 Cl 5.612304 4.364576 4.106274 3.867468 5.924112 11 12 13 14 15 11 P 0.000000 12 Cl 4.258986 0.000000 13 Cl 6.049081 3.989083 0.000000 14 Cl 6.161878 4.081650 3.707729 0.000000 15 Cl 2.435312 6.323566 7.551557 8.359925 0.000000 16 Cl 2.536980 2.860611 5.782140 6.325418 4.020661 17 Cl 2.420830 5.617268 8.076937 7.219506 3.686405 16 17 16 Cl 0.000000 17 Cl 3.925925 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 -0.007253 -0.910845 -0.012122 2 8 0 -2.201651 -3.298057 -0.060844 3 8 0 0.083033 -0.881494 -3.307015 4 8 0 2.062395 -3.398848 -0.024117 5 6 0 -1.419889 -2.399452 -0.038254 6 6 0 0.043830 -0.870378 -2.118878 7 6 0 1.327578 -2.460641 -0.021065 8 8 0 -0.069513 -0.993094 3.282971 9 6 0 -0.041079 -0.940336 2.095740 10 15 0 -2.129520 0.662628 0.018852 11 15 0 2.131037 0.591245 0.014677 12 17 0 -1.327626 3.071070 0.179228 13 17 0 -3.605403 0.544522 -1.904296 14 17 0 -3.758798 0.212827 1.785379 15 17 0 3.914741 -0.028393 -1.523240 16 17 0 1.448736 2.979125 -0.503748 17 17 0 3.435711 0.752860 2.047440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2240147 0.1471428 0.1319327 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 961.8836350534 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5044. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.494533162 A.U. after 16 cycles Convg = 0.8044D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5044. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.001417533 -0.000187782 0.002042904 2 8 0.003717424 -0.000173917 0.008116495 3 8 0.006246979 0.005863582 -0.003025999 4 8 -0.003379840 0.006135314 0.004952747 5 6 -0.003746394 -0.000152565 -0.009278708 6 6 -0.006045337 -0.006801637 0.003816248 7 6 0.003559174 -0.005739614 -0.005570198 8 8 -0.006495467 -0.005527286 0.002970818 9 6 0.007361937 0.005907188 -0.003200833 10 15 -0.005284232 0.001494533 -0.006086633 11 15 0.005672309 -0.004737242 -0.004288974 12 17 0.016214072 -0.013828800 0.016669351 13 17 -0.005701279 -0.002830953 -0.000388825 14 17 0.001392403 0.005565049 -0.005998746 15 17 -0.000247038 -0.007508778 0.000078354 16 17 -0.016383271 0.020340219 0.000710206 17 17 0.004536092 0.002182690 -0.001518208 ------------------------------------------------------------------- Cartesian Forces: Max 0.020340219 RMS 0.006924927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017963763 RMS 0.004189738 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.37D+00 RLast= 4.72D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00297 0.00987 0.04023 0.05750 0.05874 Eigenvalues --- 0.06318 0.07346 0.08332 0.09294 0.11134 Eigenvalues --- 0.13203 0.13811 0.14340 0.15335 0.15469 Eigenvalues --- 0.15929 0.17506 0.18267 0.18573 0.18574 Eigenvalues --- 0.18615 0.18895 0.19748 0.23758 0.24768 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25006 0.25036 0.25290 Eigenvalues --- 0.30045 0.30282 0.30384 0.30387 0.30464 Eigenvalues --- 0.46648 1.29894 1.29895 1.29897 1.47031 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.07588734D-03. Quartic linear search produced a step of 0.22395. Iteration 1 RMS(Cart)= 0.05263625 RMS(Int)= 0.00175820 Iteration 2 RMS(Cart)= 0.00174021 RMS(Int)= 0.00076475 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00076474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87839 -0.00097 -0.00230 -0.00397 -0.00627 3.87212 R2 3.98309 -0.00073 0.00604 0.00065 0.00668 3.98978 R3 3.86527 -0.00008 -0.00222 0.00060 -0.00162 3.86365 R4 3.98418 -0.00092 0.00564 -0.00055 0.00509 3.98928 R5 4.99288 -0.00463 0.01481 -0.02692 -0.01189 4.98099 R6 4.93840 -0.00380 0.01233 -0.02227 -0.00981 4.92859 R7 2.25120 0.00889 -0.00853 0.00537 -0.00317 2.24803 R8 2.24657 0.00909 -0.00909 0.00538 -0.00372 2.24286 R9 2.25202 0.00856 -0.00839 0.00508 -0.00331 2.24871 R10 2.24640 0.00902 -0.00875 0.00538 -0.00337 2.24303 R11 4.80650 -0.01160 0.01307 -0.03243 -0.01934 4.78716 R12 4.58650 -0.00603 0.01203 -0.01340 -0.00136 4.58514 R13 4.62017 -0.00808 0.00899 -0.02171 -0.01272 4.60745 R14 4.60207 -0.00735 0.00794 -0.01958 -0.01164 4.59043 R15 4.79420 -0.01052 0.01321 -0.02862 -0.01555 4.77865 R16 4.57471 -0.00496 0.01272 -0.00947 0.00325 4.57796 R17 5.40577 0.01796 0.04539 0.04431 0.08951 5.49528 A1 1.58868 -0.00068 0.00282 -0.00275 0.00042 1.58910 A2 1.47019 0.00165 -0.00018 0.00787 0.00769 1.47788 A3 1.56234 -0.00002 0.00016 -0.00184 -0.00187 1.56047 A4 1.44973 0.00361 0.00878 0.02221 0.03102 1.48075 A5 1.56516 0.00006 0.00106 -0.00040 0.00067 1.56583 A6 1.59055 -0.00094 -0.00340 -0.00955 -0.01320 1.57735 A7 1.55018 0.00077 0.00241 0.00945 0.01219 1.56237 A8 1.57504 0.00037 0.00186 0.00307 0.00490 1.57994 A9 1.47222 0.00108 -0.00357 0.00347 -0.00010 1.47212 A10 1.55452 0.00031 0.00119 0.00560 0.00701 1.56153 A11 1.58171 0.00002 -0.00487 -0.00430 -0.00966 1.57205 A12 1.89106 -0.00634 -0.00514 -0.03361 -0.03861 1.85245 A13 1.88748 0.00738 0.01073 0.04109 0.05049 1.93797 A14 2.03776 0.00169 0.01156 0.01841 0.03007 2.06783 A15 2.01993 0.00188 0.00994 0.01631 0.02647 2.04641 A16 1.86268 -0.00472 -0.00923 -0.02817 -0.03929 1.82338 A17 1.91638 -0.00577 -0.00623 -0.02760 -0.03504 1.88134 A18 1.72980 -0.00229 -0.01934 -0.03134 -0.05155 1.67825 A19 2.03374 0.00133 0.00989 0.01086 0.02133 2.05506 A20 1.89532 0.00713 0.01090 0.04179 0.05130 1.94661 A21 2.08055 0.00104 0.01318 0.01413 0.02710 2.10765 A22 1.88328 -0.00539 -0.00851 -0.02700 -0.03636 1.84692 A23 1.72392 -0.00189 -0.01890 -0.02916 -0.04884 1.67508 A24 1.82730 -0.00416 -0.01041 -0.02257 -0.03475 1.79255 A25 1.83433 -0.00372 -0.00225 -0.01070 -0.01479 1.81954 A26 1.81572 -0.00372 0.00003 -0.00900 -0.01110 1.80462 A27 3.18490 0.00193 0.00553 0.01048 0.01600 3.20090 A28 3.16550 -0.00043 0.00112 -0.00150 -0.00038 3.16512 A29 3.18816 0.00130 0.00534 0.00788 0.01323 3.20139 A30 3.16535 -0.00098 -0.00003 -0.00392 -0.00395 3.16141 A31 3.34081 -0.00273 0.00380 -0.01133 -0.00755 3.33326 A32 3.13924 0.00052 0.00263 0.00322 0.00581 3.14504 A33 3.13134 0.00065 0.00298 0.00892 0.01203 3.14337 A34 3.13460 0.00038 -0.00056 0.00151 0.00095 3.13554 A35 3.16493 -0.00021 0.00153 -0.00024 0.00129 3.16623 A36 3.13870 -0.00010 -0.00050 -0.00059 -0.00108 3.13761 A37 3.16841 0.00013 0.00217 0.00136 0.00353 3.17194 D1 3.09329 -0.00050 0.00077 0.00723 0.00859 3.10188 D2 -1.09049 0.00020 0.00392 0.01468 0.01895 -1.07154 D3 0.93573 -0.00010 -0.00563 -0.00072 -0.00673 0.92900 D4 -1.60349 -0.00100 0.00433 0.00602 0.01076 -1.59272 D5 0.49592 -0.00031 0.00748 0.01346 0.02113 0.51705 D6 2.52214 -0.00061 -0.00207 -0.00194 -0.00456 2.51758 D7 1.52904 -0.00039 0.00094 0.01011 0.01158 1.54062 D8 -2.65474 0.00031 0.00409 0.01756 0.02195 -2.63280 D9 -0.62853 0.00001 -0.00546 0.00216 -0.00374 -0.63226 D10 -0.04786 -0.00060 0.00561 0.01231 0.01906 -0.02880 D11 2.05154 0.00010 0.00876 0.01975 0.02942 2.08097 D12 -2.20543 -0.00020 -0.00079 0.00435 0.00374 -2.20169 D13 -0.78172 -0.00042 0.00319 0.01097 0.01377 -0.76796 D14 1.34816 -0.00090 0.00683 0.01633 0.02360 1.37176 D15 -2.84671 0.00020 0.01020 0.03080 0.04124 -2.80547 D16 0.78544 -0.00045 0.00413 0.00956 0.01323 0.79868 D17 2.91533 -0.00094 0.00777 0.01492 0.02306 2.93840 D18 -1.27954 0.00016 0.01114 0.02940 0.04071 -1.23883 D19 2.35942 -0.00007 0.00636 0.01311 0.01912 2.37854 D20 -1.79387 -0.00056 0.01000 0.01846 0.02895 -1.76493 D21 0.29444 0.00054 0.01337 0.03294 0.04659 0.34103 D22 -2.36649 0.00022 0.00586 0.01737 0.02336 -2.34313 D23 -0.23661 -0.00027 0.00950 0.02272 0.03319 -0.20342 D24 1.85170 0.00083 0.01287 0.03720 0.05084 1.90254 D25 0.27637 -0.00104 -0.01957 -0.04512 -0.06502 0.21135 D26 -1.92936 -0.00467 -0.03449 -0.07511 -0.10764 -2.03700 D27 2.49518 0.00255 -0.00395 -0.01462 -0.02028 2.47490 D28 0.38982 -0.00088 -0.02107 -0.04895 -0.07075 0.31907 D29 2.60892 0.00189 -0.00722 -0.02585 -0.03492 2.57400 D30 -1.85034 -0.00379 -0.03704 -0.07683 -0.11236 -1.96269 D31 -0.41608 0.00287 0.02843 0.06931 0.09511 -0.32096 Item Value Threshold Converged? Maximum Force 0.017964 0.002500 NO RMS Force 0.004190 0.001667 NO Maximum Displacement 0.202669 0.010000 NO RMS Displacement 0.053146 0.006667 NO Predicted change in Energy=-3.021656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.390850 2.311183 2.154964 2 8 0 1.961058 2.003565 4.969216 3 8 0 2.670361 4.436332 1.076442 4 8 0 -1.056888 4.732600 3.734279 5 6 0 1.405115 2.079947 3.920286 6 6 0 1.853728 3.658431 1.446090 7 6 0 -0.547854 3.852224 3.116340 8 8 0 -1.898525 0.215179 3.268487 9 6 0 -1.076607 0.960300 2.846451 10 15 0 1.843039 0.272552 1.328701 11 15 0 -1.148262 2.963472 0.153010 12 17 0 1.221244 -0.387441 -1.036707 13 17 0 4.256409 0.517448 1.275365 14 17 0 1.815153 -1.745295 2.696958 15 17 0 -1.342526 5.320117 -0.403108 16 17 0 -0.435572 1.808135 -1.980498 17 17 0 -3.529593 2.524627 0.226696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.237313 0.000000 3 O 3.297823 4.644907 0.000000 4 O 3.233178 4.252141 4.587403 0.000000 5 C 2.049040 1.189606 3.903953 3.623896 0.000000 6 C 2.111300 3.893907 1.186870 3.855040 2.968924 7 C 2.044558 3.625649 3.854774 1.189969 2.757061 8 O 3.297636 4.581178 6.595295 4.618701 3.849187 9 C 2.111035 3.849928 5.408835 3.875419 2.926717 10 P 2.635826 4.032825 4.252665 5.838527 3.189790 11 P 2.608096 5.812498 4.195704 3.995454 4.636024 12 Cl 4.261325 6.506562 5.462063 7.359824 5.540180 13 Cl 4.351290 4.595837 4.232348 7.214214 4.191287 14 Cl 4.333291 4.386159 6.447477 7.161548 4.036971 15 Cl 4.313004 7.125661 4.367311 4.188644 6.061350 16 Cl 4.247126 7.353949 5.089118 6.449590 6.187186 17 Cl 4.374203 7.273944 6.543403 4.826236 6.179943 6 7 8 9 10 6 C 0.000000 7 C 2.931704 0.000000 8 O 5.408929 3.882725 0.000000 9 C 4.222295 2.952226 1.186958 0.000000 10 P 3.387930 4.661123 4.214897 3.361680 0.000000 11 P 3.341702 3.151459 4.221635 3.357447 4.191799 12 Cl 4.788883 6.192921 5.350776 4.709080 2.533254 13 Cl 3.958256 6.131139 6.476659 5.577229 2.426350 14 Cl 5.546747 6.090312 4.238102 3.962937 2.438157 15 Cl 4.049293 3.895218 6.312696 5.444111 6.214893 16 Cl 4.517300 5.492601 5.677111 4.942589 4.301266 17 Cl 5.634943 4.359280 4.152882 3.915020 5.928865 11 12 13 14 15 11 P 0.000000 12 Cl 4.273009 0.000000 13 Cl 6.037647 3.921317 0.000000 14 Cl 6.117678 4.017057 3.619484 0.000000 15 Cl 2.429152 6.288925 7.565115 8.336749 0.000000 16 Cl 2.528752 2.907978 5.855016 6.290566 3.955343 17 Cl 2.422551 5.713737 8.108656 7.273290 3.604813 16 17 16 Cl 0.000000 17 Cl 3.867562 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 -0.007047 -0.952215 -0.012720 2 8 0 -2.146229 -3.382034 -0.021847 3 8 0 0.023071 -0.921214 -3.310260 4 8 0 2.105710 -3.399152 -0.059614 5 6 0 -1.394176 -2.460339 -0.014300 6 6 0 0.006644 -0.910097 -2.123556 7 6 0 1.362706 -2.469779 -0.044283 8 8 0 -0.021808 -1.027209 3.284030 9 6 0 -0.014702 -0.977013 2.098155 10 15 0 -2.099496 0.650272 0.022952 11 15 0 2.091927 0.595675 0.009802 12 17 0 -1.383993 3.077851 0.133833 13 17 0 -3.656654 0.561356 -1.835684 14 17 0 -3.758173 0.281806 1.771560 15 17 0 3.888052 0.088226 -1.544937 16 17 0 1.470105 3.008967 -0.419085 17 17 0 3.497178 0.749093 1.977157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2227148 0.1472557 0.1301700 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 959.5756636269 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.499655495 A.U. after 16 cycles Convg = 0.3854D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.001827261 -0.001844572 -0.001784171 2 8 0.005610204 -0.000828731 0.011592291 3 8 0.009257605 0.008515152 -0.004465012 4 8 -0.005282433 0.009288633 0.006440454 5 6 -0.004600414 0.000310831 -0.012306109 6 6 -0.009738935 -0.009299413 0.005717457 7 6 0.005238667 -0.008781826 -0.006143676 8 8 -0.009089617 -0.008255105 0.004250580 9 6 0.010080314 0.009268997 -0.004055069 10 15 -0.004676664 0.000866504 -0.007860786 11 15 0.005192261 -0.006512264 -0.007707998 12 17 0.016169412 -0.012028348 0.018879064 13 17 -0.006126748 -0.001036821 -0.000870195 14 17 -0.000297937 0.005281283 -0.005327814 15 17 0.001068715 -0.006174083 0.000579644 16 17 -0.016214658 0.020548464 0.003464442 17 17 0.005237487 0.000681299 -0.000403100 ------------------------------------------------------------------- Cartesian Forces: Max 0.020548464 RMS 0.007980862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017142387 RMS 0.004719554 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.70D+00 RLast= 3.02D-01 DXMaxT set to 9.06D-01 Eigenvalues --- 0.00296 0.00695 0.02701 0.04589 0.05203 Eigenvalues --- 0.05898 0.06569 0.07639 0.09376 0.10554 Eigenvalues --- 0.11248 0.13318 0.14373 0.15265 0.15676 Eigenvalues --- 0.15747 0.18269 0.18573 0.18578 0.18629 Eigenvalues --- 0.18894 0.18984 0.20218 0.23655 0.24868 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.25013 0.25045 0.26181 Eigenvalues --- 0.30054 0.30242 0.30384 0.30387 0.31626 Eigenvalues --- 0.39121 1.29894 1.29895 1.29898 1.44613 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.51961799D-03. Quartic linear search produced a step of 1.80492. Iteration 1 RMS(Cart)= 0.14738567 RMS(Int)= 0.00989360 Iteration 2 RMS(Cart)= 0.01080181 RMS(Int)= 0.00481278 Iteration 3 RMS(Cart)= 0.00003904 RMS(Int)= 0.00481272 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00481272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87212 -0.00006 -0.01132 0.00185 -0.00946 3.86266 R2 3.98978 -0.00125 0.01207 -0.00190 0.01017 3.99995 R3 3.86365 0.00054 -0.00292 0.00722 0.00430 3.86795 R4 3.98928 -0.00127 0.00919 -0.00223 0.00696 3.99624 R5 4.98099 -0.00705 -0.02146 -0.08010 -0.09998 4.88100 R6 4.92859 -0.00534 -0.01771 -0.06027 -0.07689 4.85170 R7 2.24803 0.01290 -0.00572 0.01002 0.00431 2.25234 R8 2.24286 0.01334 -0.00671 0.01007 0.00337 2.24623 R9 2.24871 0.01248 -0.00597 0.00938 0.00341 2.25212 R10 2.24303 0.01299 -0.00609 0.00985 0.00376 2.24679 R11 4.78716 -0.01414 -0.03491 -0.09042 -0.12529 4.66187 R12 4.58514 -0.00618 -0.00246 -0.02808 -0.03054 4.55460 R13 4.60745 -0.00735 -0.02296 -0.04129 -0.06425 4.54320 R14 4.59043 -0.00621 -0.02101 -0.03419 -0.05520 4.53523 R15 4.77865 -0.01287 -0.02807 -0.08203 -0.11074 4.66791 R16 4.57796 -0.00528 0.00587 -0.02058 -0.01471 4.56325 R17 5.49528 0.01714 0.16156 0.08708 0.24687 5.74215 A1 1.58910 -0.00090 0.00076 -0.01177 -0.00891 1.58019 A2 1.47788 0.00189 0.01389 0.02018 0.03321 1.51109 A3 1.56047 0.00000 -0.00338 -0.00132 -0.00617 1.55430 A4 1.48075 0.00221 0.05599 0.03988 0.09309 1.57384 A5 1.56583 -0.00012 0.00121 -0.00258 -0.00133 1.56449 A6 1.57735 -0.00038 -0.02383 -0.01313 -0.03637 1.54098 A7 1.56237 0.00036 0.02201 0.01122 0.03308 1.59545 A8 1.57994 0.00000 0.00885 -0.00012 0.00904 1.58898 A9 1.47212 0.00233 -0.00018 0.01725 0.01619 1.48830 A10 1.56153 0.00030 0.01265 0.01296 0.02678 1.58831 A11 1.57205 0.00050 -0.01744 0.00119 -0.01712 1.55493 A12 1.85245 -0.00643 -0.06969 -0.07716 -0.14134 1.71111 A13 1.93797 0.00764 0.09114 0.07950 0.16419 2.10216 A14 2.06783 -0.00040 0.05428 0.01714 0.07216 2.13999 A15 2.04641 0.00018 0.04778 0.02460 0.07360 2.12000 A16 1.82338 -0.00434 -0.07092 -0.06450 -0.14578 1.67761 A17 1.88134 -0.00554 -0.06325 -0.06678 -0.13881 1.74253 A18 1.67825 0.00047 -0.09305 -0.01818 -0.11770 1.56055 A19 2.05506 -0.00068 0.03849 0.01171 0.05269 2.10775 A20 1.94661 0.00734 0.09259 0.07675 0.16362 2.11024 A21 2.10765 -0.00153 0.04891 0.00420 0.05235 2.16000 A22 1.84692 -0.00462 -0.06562 -0.05420 -0.12610 1.72082 A23 1.67508 0.00115 -0.08815 -0.01435 -0.10633 1.56875 A24 1.79255 -0.00333 -0.06272 -0.04908 -0.12125 1.67130 A25 1.81954 -0.00398 -0.02670 -0.03967 -0.07263 1.74691 A26 1.80462 -0.00418 -0.02003 -0.04428 -0.07250 1.73212 A27 3.20090 0.00068 0.02888 0.01239 0.04127 3.24216 A28 3.16512 -0.00072 -0.00069 -0.00512 -0.00581 3.15931 A29 3.20139 -0.00003 0.02387 0.00673 0.03061 3.23200 A30 3.16141 -0.00069 -0.00712 -0.00503 -0.01215 3.14926 A31 3.33326 -0.00423 -0.01363 -0.03743 -0.04922 3.28404 A32 3.14504 -0.00002 0.01048 -0.00134 0.00888 3.15392 A33 3.14337 0.00026 0.02171 0.01253 0.03490 3.17826 A34 3.13554 0.00064 0.00171 0.00502 0.00673 3.14227 A35 3.16623 -0.00041 0.00233 -0.00136 0.00097 3.16720 A36 3.13761 0.00017 -0.00196 0.00118 -0.00077 3.13684 A37 3.17194 -0.00040 0.00637 -0.00109 0.00528 3.17722 D1 3.10188 -0.00012 0.01551 0.00114 0.02002 3.12190 D2 -1.07154 0.00018 0.03421 -0.00577 0.03126 -1.04028 D3 0.92900 0.00066 -0.01215 0.00323 -0.01158 0.91742 D4 -1.59272 -0.00098 0.01943 -0.00930 0.01154 -1.58119 D5 0.51705 -0.00067 0.03813 -0.01622 0.02277 0.53982 D6 2.51758 -0.00020 -0.00822 -0.00721 -0.02006 2.49752 D7 1.54062 -0.00007 0.02091 0.00397 0.02693 1.56755 D8 -2.63280 0.00023 0.03961 -0.00295 0.03817 -2.59463 D9 -0.63226 0.00070 -0.00674 0.00606 -0.00466 -0.63693 D10 -0.02880 -0.00074 0.03440 -0.00177 0.03911 0.01031 D11 2.08097 -0.00044 0.05311 -0.00869 0.05034 2.13131 D12 -2.20169 0.00003 0.00675 0.00032 0.00751 -2.19417 D13 -0.76796 0.00004 0.02485 -0.03139 -0.01010 -0.77806 D14 1.37176 -0.00048 0.04259 -0.02987 0.01428 1.38605 D15 -2.80547 0.00035 0.07444 -0.02503 0.05052 -2.75495 D16 0.79868 -0.00014 0.02389 -0.03523 -0.01431 0.78437 D17 2.93840 -0.00066 0.04163 -0.03371 0.01008 2.94847 D18 -1.23883 0.00018 0.07348 -0.02887 0.04631 -1.19252 D19 2.37854 -0.00018 0.03450 -0.03547 -0.00381 2.37473 D20 -1.76493 -0.00071 0.05225 -0.03395 0.02058 -1.74435 D21 0.34103 0.00013 0.08410 -0.02911 0.05681 0.39784 D22 -2.34313 0.00028 0.04216 -0.02152 0.02092 -2.32222 D23 -0.20342 -0.00024 0.05991 -0.01999 0.04531 -0.15811 D24 1.90254 0.00060 0.09176 -0.01516 0.08154 1.98408 D25 0.21135 -0.00057 -0.11736 0.00555 -0.11375 0.09760 D26 -2.03700 -0.00191 -0.19428 -0.02155 -0.20011 -2.23711 D27 2.47490 0.00105 -0.03661 0.04491 -0.00775 2.46715 D28 0.31907 -0.00058 -0.12769 0.02047 -0.10990 0.20917 D29 2.57400 0.00017 -0.06303 0.04805 -0.02778 2.54622 D30 -1.96269 -0.00097 -0.20280 0.00139 -0.19031 -2.15301 D31 -0.32096 0.00209 0.17167 0.00217 0.15668 -0.16429 Item Value Threshold Converged? Maximum Force 0.017142 0.002500 NO RMS Force 0.004720 0.001667 NO Maximum Displacement 0.655553 0.010000 NO RMS Displacement 0.145250 0.006667 NO Predicted change in Energy=-1.124171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.402479 2.338967 2.254414 2 8 0 1.885976 2.077907 5.114069 3 8 0 2.758495 4.407582 1.208735 4 8 0 -1.068781 4.821110 3.718299 5 6 0 1.381500 2.116614 4.034904 6 6 0 1.910951 3.654867 1.566479 7 6 0 -0.563167 3.920849 3.123146 8 8 0 -1.928406 0.274104 3.356895 9 6 0 -1.083942 1.002628 2.944908 10 15 0 1.760763 0.382906 1.254240 11 15 0 -1.060996 2.844096 0.206323 12 17 0 1.366851 -0.354487 -1.066741 13 17 0 4.166444 0.411995 1.109817 14 17 0 1.877068 -1.753828 2.350054 15 17 0 -1.359769 5.097570 -0.563294 16 17 0 -0.611928 1.766922 -1.970756 17 17 0 -3.452407 2.513573 0.151478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.232111 0.000000 3 O 3.305061 4.630368 0.000000 4 O 3.235521 4.266606 4.595320 0.000000 5 C 2.044033 1.191885 3.889972 3.663116 0.000000 6 C 2.116680 3.882372 1.188652 3.856067 2.956292 7 C 2.046831 3.654929 3.864624 1.191773 2.805048 8 O 3.303354 4.570653 6.608122 4.641641 3.848379 9 C 2.114718 3.831696 5.419625 3.896045 2.916756 10 P 2.582917 4.217461 4.146752 5.811674 3.298738 11 P 2.567409 5.775609 4.247097 4.030213 4.599245 12 Cl 4.383467 6.662465 5.458183 7.457594 5.668627 13 Cl 4.380726 4.899982 4.237548 7.324756 4.383808 14 Cl 4.351384 4.724622 6.327914 7.333480 4.250251 15 Cl 4.319130 7.203171 4.536107 4.300365 6.127323 16 Cl 4.382729 7.518708 5.333104 6.473185 6.337507 17 Cl 4.394652 7.301742 6.578781 4.871202 6.213311 6 7 8 9 10 6 C 0.000000 7 C 2.935169 0.000000 8 O 5.419945 3.900932 0.000000 9 C 4.231291 2.969679 1.188949 0.000000 10 P 3.290254 4.627148 4.247700 3.366713 0.000000 11 P 3.367469 3.148823 4.157327 3.300209 3.888176 12 Cl 4.827505 6.289564 5.551792 4.893003 2.466956 13 Cl 3.976431 6.223726 6.497351 5.593117 2.410188 14 Cl 5.465265 6.225302 4.428077 4.088947 2.404157 15 Cl 4.161122 3.950834 6.241559 5.399269 5.938788 16 Cl 4.737224 5.530789 5.687309 4.997069 4.236244 17 Cl 5.663072 4.377093 4.196725 3.961796 5.738725 11 12 13 14 15 11 P 0.000000 12 Cl 4.212608 0.000000 13 Cl 5.835885 3.628033 0.000000 14 Cl 5.862484 3.727327 3.386772 0.000000 15 Cl 2.399941 6.116603 7.435922 8.118274 0.000000 16 Cl 2.470150 3.038615 5.844536 6.104112 3.692348 17 Cl 2.414766 5.738908 7.961277 7.172709 3.401039 16 17 16 Cl 0.000000 17 Cl 3.623491 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 -0.000126 1.076325 -0.008341 2 8 0 2.002991 3.611489 0.075381 3 8 0 0.153460 1.050124 -3.309727 4 8 0 -2.250861 3.394868 -0.173107 5 6 0 1.325166 2.631564 0.045573 6 6 0 0.098736 1.039243 -2.122385 7 6 0 -1.471940 2.494742 -0.114970 8 8 0 -0.122707 1.156463 3.291765 9 6 0 -0.069327 1.107890 2.105009 10 15 0 1.959663 -0.605563 0.035701 11 15 0 -1.928273 -0.618912 -0.005406 12 17 0 1.523254 -3.033601 0.042677 13 17 0 3.666459 -0.656162 -1.665268 14 17 0 3.673879 -0.491398 1.717485 15 17 0 -3.763673 -0.393194 -1.535137 16 17 0 -1.495838 -3.032858 -0.301226 17 17 0 -3.487872 -0.874124 1.820412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2186515 0.1527934 0.1295006 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 958.4840215112 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5030. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.509413647 A.U. after 19 cycles Convg = 0.6805D-08 -V/T = 2.2365 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5030. 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 -0.002528247 -0.004141283 -0.013121495 2 8 0.003826097 -0.001799041 0.006599468 3 8 0.006130823 0.005053535 -0.002825632 4 8 -0.004064608 0.006534429 0.001857590 5 6 -0.001327149 0.001676938 -0.004590217 6 6 -0.008022672 -0.004893723 0.004501955 7 6 0.004054988 -0.005962159 0.002103491 8 8 -0.005107818 -0.005360453 0.002505282 9 6 0.006018968 0.007086461 -0.001580149 10 15 0.000298894 -0.004422003 -0.009794987 11 15 0.000572246 -0.006580051 -0.014278708 12 17 0.010293252 -0.006437769 0.016128113 13 17 -0.000597512 0.005995670 -0.000439557 14 17 -0.005459926 -0.000612108 0.001436191 15 17 0.004705085 0.002345603 0.001286091 16 17 -0.010528993 0.015136078 0.005887090 17 17 0.001736570 -0.003620123 0.004325474 ------------------------------------------------------------------- Cartesian Forces: Max 0.016128113 RMS 0.006277407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014346580 RMS 0.004463202 Search for a local minimum. Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 8.68D-01 RLast= 6.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00301 0.00706 0.02866 0.03763 0.04393 Eigenvalues --- 0.05124 0.05607 0.08069 0.09818 0.10450 Eigenvalues --- 0.11360 0.13485 0.14437 0.14659 0.14862 Eigenvalues --- 0.15946 0.18573 0.18580 0.18640 0.18910 Eigenvalues --- 0.20103 0.20606 0.21481 0.23866 0.24955 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25002 0.25041 0.25069 0.26504 Eigenvalues --- 0.30053 0.30274 0.30384 0.30396 0.32841 Eigenvalues --- 0.36759 1.29895 1.29895 1.29899 1.39256 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.92208354D-03. Quartic linear search produced a step of -0.04504. Iteration 1 RMS(Cart)= 0.03115137 RMS(Int)= 0.00035008 Iteration 2 RMS(Cart)= 0.00036121 RMS(Int)= 0.00016418 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86266 0.00296 0.00043 0.01044 0.01086 3.87353 R2 3.99995 -0.00179 -0.00046 -0.00426 -0.00472 3.99522 R3 3.86795 0.00213 -0.00019 0.00951 0.00932 3.87727 R4 3.99624 -0.00142 -0.00031 -0.00361 -0.00393 3.99231 R5 4.88100 -0.00703 0.00450 -0.04602 -0.04155 4.83945 R6 4.85170 -0.00508 0.00346 -0.03558 -0.03215 4.81955 R7 2.25234 0.00765 -0.00019 0.00633 0.00613 2.25847 R8 2.24623 0.00842 -0.00015 0.00663 0.00648 2.25270 R9 2.25212 0.00759 -0.00015 0.00615 0.00600 2.25812 R10 2.24679 0.00778 -0.00017 0.00633 0.00616 2.25295 R11 4.66187 -0.01227 0.00564 -0.04643 -0.04078 4.62109 R12 4.55460 -0.00050 0.00138 -0.00209 -0.00072 4.55388 R13 4.54320 0.00094 0.00289 -0.00497 -0.00207 4.54113 R14 4.53523 0.00121 0.00249 -0.00365 -0.00117 4.53406 R15 4.66791 -0.01160 0.00499 -0.04305 -0.03806 4.62985 R16 4.56325 -0.00132 0.00066 -0.00171 -0.00105 4.56220 R17 5.74215 0.01435 -0.01112 0.07339 0.06232 5.80447 A1 1.58019 -0.00102 0.00040 -0.00860 -0.00824 1.57194 A2 1.51109 -0.00190 -0.00150 -0.00375 -0.00521 1.50588 A3 1.55430 -0.00018 0.00028 -0.00282 -0.00249 1.55180 A4 1.57384 -0.00419 -0.00419 0.00019 -0.00387 1.56997 A5 1.56449 -0.00058 0.00006 -0.00276 -0.00274 1.56176 A6 1.54098 0.00119 0.00164 0.00036 0.00189 1.54287 A7 1.59545 -0.00024 -0.00149 0.00418 0.00281 1.59826 A8 1.58898 -0.00079 -0.00041 -0.00248 -0.00297 1.58601 A9 1.48830 0.00571 -0.00073 0.01883 0.01814 1.50645 A10 1.58831 0.00007 -0.00121 0.00420 0.00305 1.59135 A11 1.55493 0.00120 0.00077 0.00631 0.00704 1.56198 A12 1.71111 0.00032 0.00637 -0.01535 -0.00923 1.70188 A13 2.10216 0.00177 -0.00739 0.02643 0.01924 2.12140 A14 2.13999 -0.00901 -0.00325 -0.01779 -0.02100 2.11899 A15 2.12000 -0.00627 -0.00331 -0.00829 -0.01158 2.10843 A16 1.67761 0.00433 0.00657 -0.01143 -0.00449 1.67312 A17 1.74253 0.00235 0.00625 -0.02387 -0.01723 1.72530 A18 1.56055 0.01091 0.00530 0.03354 0.03910 1.59965 A19 2.10775 -0.00711 -0.00237 -0.01542 -0.01786 2.08989 A20 2.11024 0.00190 -0.00737 0.02903 0.02190 2.13214 A21 2.16000 -0.00938 -0.00236 -0.02241 -0.02475 2.13525 A22 1.72082 0.00338 0.00568 -0.01471 -0.00865 1.71217 A23 1.56875 0.01082 0.00479 0.02788 0.03272 1.60147 A24 1.67130 0.00490 0.00546 -0.00389 0.00198 1.67328 A25 1.74691 -0.00158 0.00327 -0.01453 -0.01125 1.73566 A26 1.73212 -0.00238 0.00327 -0.01915 -0.01587 1.71625 A27 3.24216 -0.00365 -0.00186 -0.00305 -0.00491 3.23726 A28 3.15931 -0.00088 0.00026 -0.00334 -0.00308 3.15623 A29 3.23200 -0.00490 -0.00138 -0.00921 -0.01059 3.22140 A30 3.14926 0.00049 0.00055 -0.00092 -0.00037 3.14889 A31 3.28404 -0.00380 0.00222 -0.01501 -0.01289 3.27115 A32 3.15392 -0.00129 -0.00040 -0.00453 -0.00498 3.14895 A33 3.17826 -0.00061 -0.00157 0.00194 0.00039 3.17866 A34 3.14227 0.00078 -0.00030 0.00331 0.00301 3.14528 A35 3.16720 -0.00029 -0.00004 -0.00030 -0.00034 3.16686 A36 3.13684 0.00100 0.00003 0.00279 0.00282 3.13966 A37 3.17722 -0.00124 -0.00024 -0.00217 -0.00240 3.17482 D1 3.12190 0.00055 -0.00090 0.01008 0.00914 3.13104 D2 -1.04028 -0.00029 -0.00141 0.00184 0.00031 -1.03997 D3 0.91742 0.00192 0.00052 0.02806 0.02865 0.94607 D4 -1.58119 -0.00034 -0.00052 0.00147 0.00100 -1.58018 D5 0.53982 -0.00118 -0.00103 -0.00677 -0.00783 0.53199 D6 2.49752 0.00103 0.00090 0.01946 0.02052 2.51804 D7 1.56755 0.00080 -0.00121 0.01289 0.01170 1.57925 D8 -2.59463 -0.00003 -0.00172 0.00465 0.00287 -2.59176 D9 -0.63693 0.00217 0.00021 0.03087 0.03122 -0.60571 D10 0.01031 -0.00042 -0.00176 0.00616 0.00434 0.01464 D11 2.13131 -0.00126 -0.00227 -0.00208 -0.00449 2.12682 D12 -2.19417 0.00095 -0.00034 0.02414 0.02386 -2.17032 D13 -0.77806 0.00137 0.00046 0.02260 0.02319 -0.75487 D14 1.38605 0.00099 -0.00064 0.01404 0.01341 1.39946 D15 -2.75495 0.00066 -0.00228 0.01625 0.01387 -2.74109 D16 0.78437 0.00096 0.00064 0.01996 0.02072 0.80509 D17 2.94847 0.00058 -0.00045 0.01140 0.01095 2.95942 D18 -1.19252 0.00024 -0.00209 0.01362 0.01140 -1.18112 D19 2.37473 -0.00004 0.00017 0.01662 0.01698 2.39170 D20 -1.74435 -0.00042 -0.00093 0.00806 0.00720 -1.73715 D21 0.39784 -0.00075 -0.00256 0.01027 0.00765 0.40549 D22 -2.32222 0.00020 -0.00094 0.02197 0.02110 -2.30111 D23 -0.15811 -0.00018 -0.00204 0.01340 0.01133 -0.14678 D24 1.98408 -0.00051 -0.00367 0.01562 0.01178 1.99586 D25 0.09760 0.00004 0.00512 -0.02238 -0.01718 0.08042 D26 -2.23711 0.00707 0.00901 -0.00650 0.00200 -2.23511 D27 2.46715 -0.00507 0.00035 -0.03615 -0.03523 2.43192 D28 0.20917 -0.00024 0.00495 -0.02675 -0.02167 0.18749 D29 2.54622 -0.00543 0.00125 -0.03997 -0.03822 2.50800 D30 -2.15301 0.00666 0.00857 -0.01374 -0.00559 -2.15860 D31 -0.16429 0.00017 -0.00706 0.02978 0.02301 -0.14127 Item Value Threshold Converged? Maximum Force 0.014347 0.002500 NO RMS Force 0.004463 0.001667 NO Maximum Displacement 0.134385 0.010000 NO RMS Displacement 0.031203 0.006667 NO Predicted change in Energy=-2.508881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.395684 2.336385 2.242463 2 8 0 1.900977 2.064159 5.100262 3 8 0 2.755127 4.410606 1.212669 4 8 0 -1.070936 4.820671 3.726662 5 6 0 1.387591 2.110818 4.022026 6 6 0 1.903100 3.655776 1.566694 7 6 0 -0.563803 3.917411 3.130981 8 8 0 -1.927500 0.270400 3.362626 9 6 0 -1.084209 1.002063 2.944424 10 15 0 1.744662 0.400200 1.247579 11 15 0 -1.046545 2.823896 0.196288 12 17 0 1.395731 -0.353284 -1.052501 13 17 0 4.149608 0.481349 1.117860 14 17 0 1.806059 -1.742666 2.333423 15 17 0 -1.288656 5.081650 -0.578747 16 17 0 -0.638608 1.756786 -1.971063 17 17 0 -3.437152 2.487154 0.191323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.241454 0.000000 3 O 3.306032 4.620473 0.000000 4 O 3.244302 4.279883 4.596420 0.000000 5 C 2.049781 1.195130 3.879648 3.670817 0.000000 6 C 2.114181 3.875480 1.192079 3.855818 2.946405 7 C 2.051761 3.658928 3.865030 1.194947 2.804582 8 O 3.304578 4.571015 6.609888 4.644479 3.848606 9 C 2.112640 3.832365 5.418270 3.897927 2.915537 10 P 2.560927 4.199566 4.135894 5.797758 3.278913 11 P 2.550397 5.771833 4.243041 4.056014 4.590182 12 Cl 4.369348 6.629917 5.447348 7.462885 5.641160 13 Cl 4.335647 4.839540 4.170447 7.272526 4.326440 14 Cl 4.316953 4.707050 6.326103 7.300383 4.227982 15 Cl 4.281671 7.178450 4.473438 4.318803 6.095511 16 Cl 4.377157 7.519815 5.356898 6.483700 6.336241 17 Cl 4.349774 7.264449 6.564079 4.852102 6.172038 6 7 8 9 10 6 C 0.000000 7 C 2.932756 0.000000 8 O 5.418453 3.900515 0.000000 9 C 4.226624 2.967302 1.192209 0.000000 10 P 3.275013 4.609445 4.239699 3.353212 0.000000 11 P 3.357149 3.168792 4.161985 3.297385 3.843222 12 Cl 4.815617 6.291274 5.561132 4.895148 2.445375 13 Cl 3.914746 6.170528 6.481875 5.567792 2.409808 14 Cl 5.453482 6.187796 4.364763 4.032432 2.403060 15 Cl 4.101627 3.955116 6.252253 5.394216 5.869622 16 Cl 4.752070 5.541187 5.684965 4.993014 4.228471 17 Cl 5.636986 4.352396 4.153338 3.914256 5.685266 11 12 13 14 15 11 P 0.000000 12 Cl 4.197458 0.000000 13 Cl 5.773805 3.604291 0.000000 14 Cl 5.792942 3.682829 3.451963 0.000000 15 Cl 2.399323 6.080204 7.322292 8.039234 0.000000 16 Cl 2.450009 3.071594 5.839110 6.062274 3.662762 17 Cl 2.414212 5.742120 7.901939 7.069033 3.455495 16 17 16 Cl 0.000000 17 Cl 3.611260 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 -0.001765 1.064894 -0.004319 2 8 0 2.031862 3.587827 0.074395 3 8 0 0.154562 1.059376 -3.306648 4 8 0 -2.237697 3.410246 -0.163785 5 6 0 1.339666 2.614017 0.044515 6 6 0 0.096997 1.042737 -2.116076 7 6 0 -1.458777 2.505889 -0.106149 8 8 0 -0.112645 1.156915 3.297117 9 6 0 -0.064040 1.105355 2.107015 10 15 0 1.934825 -0.610407 0.032230 11 15 0 -1.908164 -0.629263 -0.005580 12 17 0 1.539320 -3.023568 0.022858 13 17 0 3.612015 -0.629129 -1.698047 14 17 0 3.610545 -0.516976 1.752094 15 17 0 -3.705620 -0.397327 -1.577874 16 17 0 -1.517282 -3.032257 -0.280127 17 17 0 -3.450597 -0.839178 1.839754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2179779 0.1546681 0.1315988 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 960.4630934303 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5031. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.513632647 A.U. after 14 cycles Convg = 0.4030D-08 -V/T = 2.2365 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 679 LenP2D= 5031. 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 -0.000489130 -0.002335833 -0.007079812 2 8 0.000554040 -0.001322687 -0.000460837 3 8 0.000626170 0.000267040 -0.000214106 4 8 -0.000541373 0.000656686 -0.001410476 5 6 0.001233483 0.001026726 0.001466061 6 6 -0.002406701 0.000107586 0.000987705 7 6 0.000155400 -0.000639760 0.003650018 8 8 0.000171594 -0.000739625 0.000191117 9 6 0.000197636 0.002049935 0.000180517 10 15 0.000493779 -0.004236674 -0.008749333 11 15 -0.000142497 -0.005378686 -0.011956197 12 17 0.008809005 -0.005923783 0.012726057 13 17 -0.000807993 0.004367359 0.000400105 14 17 -0.003675759 -0.000338433 0.001388768 15 17 0.003298332 0.001944836 0.001076699 16 17 -0.009176008 0.012800695 0.004320845 17 17 0.001700022 -0.002305381 0.003482871 ------------------------------------------------------------------- Cartesian Forces: Max 0.012800695 RMS 0.004363551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012788529 RMS 0.003194301 Search for a local minimum. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.68D+00 RLast= 1.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00300 0.00661 0.02875 0.03753 0.04040 Eigenvalues --- 0.05231 0.05511 0.07748 0.09576 0.10045 Eigenvalues --- 0.10630 0.11653 0.13547 0.14439 0.14618 Eigenvalues --- 0.14867 0.16522 0.18574 0.18581 0.18691 Eigenvalues --- 0.18914 0.20218 0.20660 0.21617 0.24660 Eigenvalues --- 0.24965 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25002 0.25009 0.25055 0.25474 Eigenvalues --- 0.27949 0.30073 0.30355 0.30384 0.30409 Eigenvalues --- 0.33981 1.29891 1.29895 1.29899 1.51187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28936605D-03. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07090334 RMS(Int)= 0.00173152 Iteration 2 RMS(Cart)= 0.00176197 RMS(Int)= 0.00040617 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00040617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87353 0.00177 0.02173 0.00067 0.02239 3.89592 R2 3.99522 -0.00128 -0.00944 -0.00130 -0.01074 3.98448 R3 3.87727 0.00116 0.01863 -0.00056 0.01808 3.89534 R4 3.99231 -0.00096 -0.00786 0.00025 -0.00761 3.98470 R5 4.83945 -0.00460 -0.08311 -0.00391 -0.08695 4.75250 R6 4.81955 -0.00329 -0.06429 -0.00142 -0.06567 4.75389 R7 2.25847 -0.00013 0.01226 -0.00756 0.00470 2.26317 R8 2.25270 0.00068 0.01295 -0.00673 0.00622 2.25893 R9 2.25812 0.00002 0.01200 -0.00715 0.00484 2.26296 R10 2.25295 0.00040 0.01232 -0.00655 0.00577 2.25872 R11 4.62109 -0.00923 -0.08156 -0.00852 -0.09008 4.53101 R12 4.55388 -0.00068 -0.00144 0.00471 0.00328 4.55716 R13 4.54113 0.00084 -0.00414 0.01144 0.00730 4.54842 R14 4.53406 0.00115 -0.00234 0.01297 0.01063 4.54470 R15 4.62985 -0.00922 -0.07612 -0.01192 -0.08805 4.54180 R16 4.56220 -0.00137 -0.00210 0.00284 0.00074 4.56294 R17 5.80447 0.01279 0.12464 0.05159 0.17616 5.98063 A1 1.57194 -0.00036 -0.01649 0.00647 -0.00982 1.56212 A2 1.50588 -0.00004 -0.01042 0.01347 0.00307 1.50895 A3 1.55180 0.00012 -0.00499 0.00700 0.00213 1.55393 A4 1.56997 -0.00349 -0.00774 -0.00844 -0.01599 1.55398 A5 1.56176 -0.00043 -0.00547 -0.00099 -0.00647 1.55529 A6 1.54287 0.00117 0.00378 0.00950 0.01320 1.55607 A7 1.59826 -0.00058 0.00563 -0.01229 -0.00647 1.59179 A8 1.58601 -0.00076 -0.00594 -0.00440 -0.01065 1.57537 A9 1.50645 0.00288 0.03628 -0.00514 0.03117 1.53761 A10 1.59135 -0.00006 0.00610 -0.00311 0.00311 1.59447 A11 1.56198 0.00066 0.01409 -0.00195 0.01236 1.57433 A12 1.70188 0.00060 -0.01845 -0.00030 -0.01888 1.68300 A13 2.12140 0.00109 0.03847 0.00418 0.04312 2.16452 A14 2.11899 -0.00720 -0.04200 -0.02874 -0.07066 2.04833 A15 2.10843 -0.00482 -0.02315 -0.01499 -0.03802 2.07040 A16 1.67312 0.00403 -0.00897 0.02590 0.01803 1.69115 A17 1.72530 0.00232 -0.03446 0.02098 -0.01301 1.71230 A18 1.59965 0.00794 0.07821 0.00252 0.08025 1.67991 A19 2.08989 -0.00545 -0.03571 -0.01337 -0.04947 2.04042 A20 2.13214 0.00134 0.04380 0.00197 0.04661 2.17875 A21 2.13525 -0.00732 -0.04950 -0.02498 -0.07484 2.06041 A22 1.71217 0.00291 -0.01730 0.01777 0.00139 1.71356 A23 1.60147 0.00792 0.06544 0.01163 0.07560 1.67707 A24 1.67328 0.00414 0.00396 0.01735 0.02266 1.69594 A25 1.73566 -0.00123 -0.02250 -0.00796 -0.03134 1.70432 A26 1.71625 -0.00180 -0.03175 -0.00781 -0.04050 1.67574 A27 3.23726 -0.00332 -0.00982 -0.01261 -0.02243 3.21483 A28 3.15623 -0.00046 -0.00616 0.00086 -0.00530 3.15093 A29 3.22140 -0.00353 -0.02118 -0.00652 -0.02770 3.19370 A30 3.14889 0.00090 -0.00074 0.00711 0.00637 3.15526 A31 3.27115 -0.00284 -0.02577 -0.00838 -0.03432 3.23683 A32 3.14895 -0.00118 -0.00996 -0.00653 -0.01673 3.13222 A33 3.17866 -0.00076 0.00079 -0.00810 -0.00748 3.17118 A34 3.14528 0.00053 0.00602 0.00077 0.00680 3.15208 A35 3.16686 0.00013 -0.00068 0.00374 0.00306 3.16992 A36 3.13966 0.00088 0.00564 0.00337 0.00901 3.14867 A37 3.17482 -0.00093 -0.00481 -0.00194 -0.00675 3.16807 D1 3.13104 0.00044 0.01827 -0.00836 0.01010 3.14113 D2 -1.03997 0.00026 0.00061 0.00635 0.00666 -1.03331 D3 0.94607 0.00098 0.05731 -0.03031 0.02719 0.97326 D4 -1.58018 0.00017 0.00200 -0.00166 0.00050 -1.57968 D5 0.53199 -0.00001 -0.01565 0.01305 -0.00294 0.52906 D6 2.51804 0.00071 0.04104 -0.02361 0.01759 2.53563 D7 1.57925 0.00039 0.02340 -0.01519 0.00836 1.58761 D8 -2.59176 0.00021 0.00574 -0.00048 0.00492 -2.58684 D9 -0.60571 0.00093 0.06244 -0.03714 0.02545 -0.58026 D10 0.01464 -0.00028 0.00868 -0.01280 -0.00406 0.01059 D11 2.12682 -0.00046 -0.00898 0.00190 -0.00749 2.11932 D12 -2.17032 0.00027 0.04771 -0.03475 0.01303 -2.15729 D13 -0.75487 0.00091 0.04638 -0.03941 0.00737 -0.74750 D14 1.39946 0.00092 0.02682 -0.02367 0.00324 1.40270 D15 -2.74109 0.00087 0.02773 -0.02154 0.00556 -2.73552 D16 0.80509 0.00060 0.04144 -0.03975 0.00199 0.80708 D17 2.95942 0.00061 0.02189 -0.02401 -0.00214 2.95728 D18 -1.18112 0.00056 0.02280 -0.02188 0.00018 -1.18094 D19 2.39170 -0.00023 0.03395 -0.04399 -0.00937 2.38233 D20 -1.73715 -0.00022 0.01440 -0.02825 -0.01350 -1.75065 D21 0.40549 -0.00027 0.01531 -0.02612 -0.01118 0.39431 D22 -2.30111 -0.00021 0.04221 -0.04738 -0.00473 -2.30584 D23 -0.14678 -0.00020 0.02266 -0.03164 -0.00885 -0.15563 D24 1.99586 -0.00025 0.02357 -0.02951 -0.00653 1.98933 D25 0.08042 0.00004 -0.03435 0.03765 0.00338 0.08381 D26 -2.23511 0.00538 0.00400 0.04998 0.05343 -2.18168 D27 2.43192 -0.00361 -0.07045 0.04095 -0.02958 2.40234 D28 0.18749 -0.00010 -0.04334 0.04992 0.00681 0.19430 D29 2.50800 -0.00388 -0.07645 0.05016 -0.02602 2.48197 D30 -2.15860 0.00510 -0.01118 0.06648 0.05461 -2.10399 D31 -0.14127 0.00004 0.04603 -0.04597 -0.00039 -0.14166 Item Value Threshold Converged? Maximum Force 0.012789 0.002500 NO RMS Force 0.003194 0.001667 NO Maximum Displacement 0.309292 0.010000 NO RMS Displacement 0.071432 0.006667 NO Predicted change in Energy=-5.122891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.385427 2.328158 2.210378 2 8 0 1.957277 2.000318 5.044299 3 8 0 2.736413 4.417060 1.198698 4 8 0 -1.079830 4.819195 3.714039 5 6 0 1.413289 2.082314 3.980515 6 6 0 1.881671 3.657675 1.547505 7 6 0 -0.565952 3.908362 3.130652 8 8 0 -1.933529 0.274223 3.358377 9 6 0 -1.093788 1.007482 2.927313 10 15 0 1.699405 0.420184 1.231662 11 15 0 -1.005476 2.790334 0.165808 12 17 0 1.426097 -0.386409 -1.009702 13 17 0 4.099595 0.645019 1.167806 14 17 0 1.665142 -1.703834 2.363322 15 17 0 -1.172229 5.082811 -0.541672 16 17 0 -0.649463 1.791838 -1.991196 17 17 0 -3.382917 2.388642 0.295169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.257193 0.000000 3 O 3.303656 4.608291 0.000000 4 O 3.257797 4.351974 4.588285 0.000000 5 C 2.061632 1.197616 3.865255 3.711761 0.000000 6 C 2.108498 3.870416 1.195373 3.848829 2.936100 7 C 2.061327 3.697210 3.859641 1.197509 2.823847 8 O 3.303650 4.578222 6.605730 4.638110 3.854535 9 C 2.108615 3.844002 5.411448 3.892080 2.924027 10 P 2.514914 4.135158 4.129345 5.765210 3.225017 11 P 2.515648 5.762093 4.208899 4.088000 4.572057 12 Cl 4.338293 6.529131 5.446767 7.462688 5.567497 13 Cl 4.208914 4.631799 4.010924 7.122744 4.146491 14 Cl 4.232968 4.581891 6.322128 7.204805 4.124761 15 Cl 4.193827 7.106240 4.330080 4.264868 6.011494 16 Cl 4.360259 7.505781 5.341476 6.473006 6.324607 17 Cl 4.227541 7.157004 6.509765 4.785443 6.056336 6 7 8 9 10 6 C 0.000000 7 C 2.925757 0.000000 8 O 5.411354 3.889613 0.000000 9 C 4.216723 2.955513 1.195261 0.000000 10 P 3.257964 4.572242 4.212177 3.319952 0.000000 11 P 3.316170 3.198979 4.169483 3.288202 3.751005 12 Cl 4.806399 6.289344 5.550102 4.877791 2.397707 13 Cl 3.760247 6.022416 6.429205 5.495314 2.411543 14 Cl 5.427543 6.087965 4.225314 3.909094 2.406923 15 Cl 3.965095 3.902930 6.237986 5.352412 5.755961 16 Cl 4.733961 5.542560 5.707005 5.000437 4.217277 17 Cl 5.558298 4.276074 3.994338 3.751786 5.530086 11 12 13 14 15 11 P 0.000000 12 Cl 4.169661 0.000000 13 Cl 5.627444 3.599024 0.000000 14 Cl 5.670874 3.629055 3.587886 0.000000 15 Cl 2.404950 6.073115 7.099890 7.908742 0.000000 16 Cl 2.403415 3.164813 5.817907 6.044745 3.633856 17 Cl 2.414605 5.703527 7.732380 6.819715 3.584130 16 17 16 Cl 0.000000 17 Cl 3.613227 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 0.000944 -1.027278 0.003640 2 8 0 -2.134121 -3.486385 0.063603 3 8 0 -0.117309 -1.063484 -3.297701 4 8 0 2.213340 -3.415356 -0.121361 5 6 0 -1.391941 -2.546862 0.036231 6 6 0 -0.068999 -1.033176 -2.103690 7 6 0 1.429622 -2.511289 -0.071604 8 8 0 0.080041 -1.129991 3.304745 9 6 0 0.049057 -1.074431 2.111178 10 15 0 -1.881014 0.640833 0.024367 11 15 0 1.869798 0.656668 -0.010253 12 17 0 -1.566900 3.017799 0.005190 13 17 0 -3.468006 0.543863 -1.788804 14 17 0 -3.503199 0.527117 1.798870 15 17 0 3.626298 0.319946 -1.618080 16 17 0 1.582306 3.024094 -0.308658 17 17 0 3.311063 0.769500 1.923743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2181552 0.1584965 0.1367647 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.3878840680 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -617.519431430 A.U. after 20 cycles Convg = 0.1303D-08 -V/T = 2.2365 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5040. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001903683 0.001317530 0.002501632 2 8 -0.002459318 -0.000214617 -0.006473600 3 8 -0.004878604 -0.004099728 0.002206593 4 8 0.002811295 -0.004952409 -0.003639755 5 6 0.002453301 -0.000116368 0.006135120 6 6 0.004367585 0.004752339 -0.002474310 7 6 -0.003561338 0.004589550 0.003391658 8 8 0.004865085 0.003942889 -0.002190608 9 6 -0.005091387 -0.003935512 0.002370361 10 15 0.001513992 -0.002851907 -0.003601410 11 15 -0.002050850 -0.001518858 -0.004600273 12 17 0.005898636 -0.005792367 0.004638310 13 17 -0.000665664 0.000585693 0.000707937 14 17 -0.000495544 0.000088465 0.000581775 15 17 0.000510024 0.000425367 0.000210429 16 17 -0.006156785 0.007639360 -0.000328368 17 17 0.001035888 0.000140573 0.000564511 ------------------------------------------------------------------- Cartesian Forces: Max 0.007639360 RMS 0.003485554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009258055 RMS 0.001944250 Search for a local minimum. Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Trust test= 1.13D+00 RLast= 3.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00301 0.00643 0.02912 0.03569 0.03746 Eigenvalues --- 0.05636 0.06056 0.07364 0.08974 0.10094 Eigenvalues --- 0.11312 0.11995 0.13635 0.14438 0.14551 Eigenvalues --- 0.14839 0.16340 0.18574 0.18584 0.18700 Eigenvalues --- 0.18916 0.20522 0.20787 0.21750 0.24604 Eigenvalues --- 0.24964 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25008 0.25012 0.25056 0.25815 Eigenvalues --- 0.27814 0.30090 0.30350 0.30384 0.30409 Eigenvalues --- 0.33973 1.29891 1.29895 1.29899 1.57608 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07819783D-03. Quartic linear search produced a step of 0.36449. Iteration 1 RMS(Cart)= 0.03205790 RMS(Int)= 0.00042482 Iteration 2 RMS(Cart)= 0.00040981 RMS(Int)= 0.00020889 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89592 -0.00025 0.00816 -0.00076 0.00740 3.90332 R2 3.98448 0.00013 -0.00391 0.00441 0.00050 3.98498 R3 3.89534 -0.00004 0.00659 0.00188 0.00846 3.90381 R4 3.98470 0.00022 -0.00277 0.00455 0.00177 3.98648 R5 4.75250 0.00149 -0.03169 0.00639 -0.02527 4.72723 R6 4.75389 0.00148 -0.02393 0.00843 -0.01547 4.73841 R7 2.26317 -0.00685 0.00171 -0.00412 -0.00241 2.26076 R8 2.25893 -0.00674 0.00227 -0.00430 -0.00204 2.25689 R9 2.26296 -0.00675 0.00176 -0.00415 -0.00238 2.26058 R10 2.25872 -0.00663 0.00210 -0.00420 -0.00210 2.25662 R11 4.53101 -0.00189 -0.03283 -0.00538 -0.03822 4.49280 R12 4.55716 -0.00063 0.00119 0.00770 0.00889 4.56605 R13 4.54842 0.00020 0.00266 0.00759 0.01025 4.55867 R14 4.54470 0.00031 0.00388 0.00848 0.01235 4.55705 R15 4.54180 -0.00279 -0.03209 -0.00737 -0.03947 4.50233 R16 4.56294 -0.00102 0.00027 0.00754 0.00781 4.57075 R17 5.98063 0.00926 0.06421 0.09403 0.15819 6.13882 A1 1.56212 0.00032 -0.00358 -0.00002 -0.00350 1.55863 A2 1.50895 0.00180 0.00112 0.00875 0.00987 1.51883 A3 1.55393 -0.00006 0.00077 -0.00146 -0.00064 1.55329 A4 1.55398 -0.00135 -0.00583 0.00290 -0.00285 1.55113 A5 1.55529 -0.00012 -0.00236 -0.00111 -0.00342 1.55187 A6 1.55607 0.00086 0.00481 0.00460 0.00935 1.56541 A7 1.59179 -0.00049 -0.00236 -0.00144 -0.00363 1.58816 A8 1.57537 -0.00038 -0.00388 -0.00194 -0.00590 1.56946 A9 1.53761 -0.00116 0.01136 -0.00253 0.00884 1.54645 A10 1.59447 -0.00034 0.00113 -0.00137 -0.00014 1.59433 A11 1.57433 0.00019 0.00450 0.00268 0.00726 1.58159 A12 1.68300 0.00069 -0.00688 -0.00920 -0.01609 1.66691 A13 2.16452 0.00010 0.01572 0.01821 0.03422 2.19873 A14 2.04833 -0.00157 -0.02575 0.00234 -0.02354 2.02479 A15 2.07040 -0.00138 -0.01386 -0.00179 -0.01561 2.05479 A16 1.69115 0.00133 0.00657 -0.00519 0.00189 1.69304 A17 1.71230 0.00104 -0.00474 -0.01334 -0.01776 1.69454 A18 1.67991 0.00129 0.02925 -0.00676 0.02212 1.70202 A19 2.04042 -0.00115 -0.01803 -0.00216 -0.02033 2.02009 A20 2.17875 0.00012 0.01699 0.01715 0.03456 2.21330 A21 2.06041 -0.00098 -0.02728 0.00473 -0.02285 2.03756 A22 1.71356 0.00074 0.00051 -0.01467 -0.01366 1.69990 A23 1.67707 0.00104 0.02755 -0.00604 0.02078 1.69784 A24 1.69594 0.00080 0.00826 -0.00601 0.00275 1.69869 A25 1.70432 -0.00062 -0.01142 -0.01287 -0.02472 1.67960 A26 1.67574 -0.00035 -0.01476 -0.01026 -0.02545 1.65030 A27 3.21483 -0.00229 -0.00818 -0.00567 -0.01384 3.20098 A28 3.15093 0.00058 -0.00193 0.00242 0.00049 3.15142 A29 3.19370 -0.00083 -0.01010 -0.00084 -0.01093 3.18277 A30 3.15526 0.00067 0.00232 0.00164 0.00396 3.15922 A31 3.23683 -0.00065 -0.01251 -0.00623 -0.01881 3.21802 A32 3.13222 -0.00056 -0.00610 -0.00318 -0.00937 3.12285 A33 3.17118 -0.00072 -0.00273 -0.00340 -0.00612 3.16506 A34 3.15208 -0.00023 0.00248 -0.00037 0.00210 3.15418 A35 3.16992 0.00029 0.00112 0.00160 0.00272 3.17264 A36 3.14867 0.00029 0.00328 0.00133 0.00462 3.15328 A37 3.16807 -0.00015 -0.00246 0.00035 -0.00210 3.16597 D1 3.14113 -0.00002 0.00368 0.00723 0.01102 -3.13103 D2 -1.03331 0.00045 0.00243 0.01995 0.02219 -1.01112 D3 0.97326 -0.00020 0.00991 0.01095 0.02099 0.99426 D4 -1.57968 0.00031 0.00018 0.00709 0.00738 -1.57230 D5 0.52906 0.00077 -0.00107 0.01981 0.01855 0.54761 D6 2.53563 0.00012 0.00641 0.01080 0.01735 2.55299 D7 1.58761 0.00007 0.00305 0.00860 0.01173 1.59934 D8 -2.58684 0.00054 0.00179 0.02132 0.02290 -2.56394 D9 -0.58026 -0.00011 0.00928 0.01231 0.02170 -0.55856 D10 0.01059 -0.00010 -0.00148 0.00627 0.00484 0.01542 D11 2.11932 0.00037 -0.00273 0.01900 0.01601 2.13533 D12 -2.15729 -0.00028 0.00475 0.00999 0.01481 -2.14248 D13 -0.74750 0.00046 0.00269 0.01778 0.02070 -0.72680 D14 1.40270 0.00044 0.00118 0.00978 0.01104 1.41374 D15 -2.73552 0.00073 0.00203 0.02413 0.02588 -2.70964 D16 0.80708 0.00034 0.00072 0.01666 0.01757 0.82464 D17 2.95728 0.00032 -0.00078 0.00866 0.00790 2.96518 D18 -1.18094 0.00060 0.00007 0.02301 0.02274 -1.15820 D19 2.38233 -0.00005 -0.00342 0.01462 0.01151 2.39384 D20 -1.75065 -0.00007 -0.00492 0.00662 0.00185 -1.74880 D21 0.39431 0.00021 -0.00408 0.02097 0.01669 0.41100 D22 -2.30584 -0.00037 -0.00172 0.01349 0.01198 -2.29386 D23 -0.15563 -0.00038 -0.00323 0.00549 0.00231 -0.15332 D24 1.98933 -0.00010 -0.00238 0.01984 0.01716 2.00648 D25 0.08381 0.00016 0.00123 -0.01448 -0.01312 0.07069 D26 -2.18168 0.00099 0.01947 -0.02580 -0.00671 -2.18838 D27 2.40234 -0.00068 -0.01078 -0.01621 -0.02701 2.37533 D28 0.19430 0.00032 0.00248 -0.01330 -0.01062 0.18368 D29 2.48197 -0.00049 -0.00949 -0.01814 -0.02749 2.45449 D30 -2.10399 0.00081 0.01990 -0.02740 -0.00788 -2.11187 D31 -0.14166 -0.00032 -0.00014 0.01604 0.01557 -0.12609 Item Value Threshold Converged? Maximum Force 0.009258 0.002500 NO RMS Force 0.001944 0.001667 NO Maximum Displacement 0.125937 0.010000 NO RMS Displacement 0.032127 0.006667 NO Predicted change in Energy=-1.013329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.383823 2.327120 2.205054 2 8 0 1.992135 1.973972 5.019233 3 8 0 2.717197 4.438571 1.202227 4 8 0 -1.101410 4.815622 3.701067 5 6 0 1.430783 2.073847 3.967502 6 6 0 1.868857 3.671520 1.546164 7 6 0 -0.578510 3.904318 3.129129 8 8 0 -1.921527 0.269641 3.373374 9 6 0 -1.089647 1.004892 2.933625 10 15 0 1.682527 0.430257 1.218650 11 15 0 -0.989365 2.770654 0.154446 12 17 0 1.466104 -0.408532 -0.995403 13 17 0 4.085184 0.685721 1.203397 14 17 0 1.598499 -1.697297 2.352609 15 17 0 -1.107942 5.074332 -0.548599 16 17 0 -0.685637 1.806744 -2.003116 17 17 0 -3.369939 2.381995 0.333613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.260519 0.000000 3 O 3.302805 4.601033 0.000000 4 O 3.261383 4.402563 4.579097 0.000000 5 C 2.065550 1.196340 3.859213 3.741700 0.000000 6 C 2.108761 3.867696 1.194295 3.843835 2.933827 7 C 2.065806 3.729202 3.854875 1.196249 2.844425 8 O 3.303457 4.574969 6.603909 4.630973 3.853068 9 C 2.109554 3.845290 5.411095 3.887257 2.926455 10 P 2.501542 4.113800 4.139733 5.757094 3.212624 11 P 2.507461 5.761093 4.197427 4.095481 4.569688 12 Cl 4.347188 6.490676 5.467103 7.479354 5.549223 13 Cl 4.171040 4.538838 3.994405 7.084857 4.075906 14 Cl 4.206321 4.554563 6.342218 7.178158 4.105793 15 Cl 4.165951 7.086852 4.254560 4.257539 5.986920 16 Cl 4.373012 7.517434 5.364701 6.462501 6.340257 17 Cl 4.194762 7.132556 6.483611 4.733762 6.028850 6 7 8 9 10 6 C 0.000000 7 C 2.923966 0.000000 8 O 5.410960 3.882554 0.000000 9 C 4.217665 2.950620 1.194151 0.000000 10 P 3.263092 4.564134 4.202123 3.310029 0.000000 11 P 3.304221 3.209787 4.181565 3.294208 3.707964 12 Cl 4.823753 6.308160 5.569755 4.895599 2.377485 13 Cl 3.734245 5.984802 6.400195 5.465751 2.416249 14 Cl 5.435774 6.059740 4.159494 3.855584 2.412345 15 Cl 3.900930 3.895499 6.255306 5.355984 5.698888 16 Cl 4.753969 5.545379 5.726845 5.017729 4.228793 17 Cl 5.529750 4.233727 3.974932 3.722392 5.488167 11 12 13 14 15 11 P 0.000000 12 Cl 4.178362 0.000000 13 Cl 5.585543 3.590501 0.000000 14 Cl 5.611733 3.589934 3.630849 0.000000 15 Cl 2.411487 6.073479 7.021251 7.848363 0.000000 16 Cl 2.382530 3.248526 5.856548 6.038867 3.601541 17 Cl 2.418736 5.739393 7.694981 6.738126 3.625411 16 17 16 Cl 0.000000 17 Cl 3.605093 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 -0.000679 -1.020971 0.007230 2 8 0 -2.180784 -3.445066 0.050707 3 8 0 -0.079239 -1.085846 -3.294003 4 8 0 2.219498 -3.408170 -0.086083 5 6 0 -1.414992 -2.526226 0.027833 6 6 0 -0.044475 -1.043896 -2.100952 7 6 0 1.428455 -2.511731 -0.045346 8 8 0 0.044914 -1.129299 3.308596 9 6 0 0.029058 -1.070730 2.115987 10 15 0 -1.857038 0.655811 0.014085 11 15 0 1.850844 0.669900 -0.006066 12 17 0 -1.604241 3.019550 -0.021496 13 17 0 -3.432095 0.500424 -1.811650 14 17 0 -3.454655 0.554358 1.818729 15 17 0 3.584605 0.311735 -1.643460 16 17 0 1.632261 3.024015 -0.300707 17 17 0 3.279892 0.734487 1.944302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2178904 0.1594158 0.1381574 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 967.7843508277 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5047. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.520781344 A.U. after 16 cycles Convg = 0.1274D-08 -V/T = 2.2365 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5047. 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 0.001748070 0.002159346 0.003921764 2 8 -0.001511653 -0.000069468 -0.004392267 3 8 -0.003414825 -0.002684102 0.001612300 4 8 0.001907959 -0.003430880 -0.002270769 5 6 0.000900537 0.000005111 0.003755937 6 6 0.003122683 0.002943605 -0.002013760 7 6 -0.002327638 0.002755640 0.001583546 8 8 0.003203939 0.002798322 -0.001415489 9 6 -0.003232690 -0.002922943 0.001279040 10 15 0.003022292 -0.003065933 -0.000132364 11 15 -0.003705150 0.001434798 -0.001499014 12 17 0.003940247 -0.004779567 0.000443729 13 17 -0.000888057 -0.000355913 0.000714541 14 17 0.000306690 0.000595415 0.000487321 15 17 -0.000211519 -0.000240650 0.000343927 16 17 -0.004012659 0.004154053 -0.002270575 17 17 0.001151774 0.000703167 -0.000147867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004779567 RMS 0.002418037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006965515 RMS 0.001490269 Search for a local minimum. Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Trust test= 1.33D+00 RLast= 2.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00301 0.00601 0.02718 0.02994 0.03572 Eigenvalues --- 0.05491 0.05910 0.06823 0.08540 0.10140 Eigenvalues --- 0.11528 0.13601 0.14274 0.14435 0.14520 Eigenvalues --- 0.15575 0.16096 0.18574 0.18588 0.18682 Eigenvalues --- 0.18929 0.20798 0.20970 0.21902 0.24549 Eigenvalues --- 0.24963 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25006 0.25034 0.25066 0.25845 Eigenvalues --- 0.27620 0.30095 0.30338 0.30384 0.30405 Eigenvalues --- 0.34778 1.29892 1.29895 1.29899 1.51937 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.02116282D-04. Quartic linear search produced a step of 0.60337. Iteration 1 RMS(Cart)= 0.03550466 RMS(Int)= 0.00042840 Iteration 2 RMS(Cart)= 0.00047959 RMS(Int)= 0.00011081 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90332 -0.00084 0.00447 -0.00226 0.00221 3.90553 R2 3.98498 0.00008 0.00030 0.00012 0.00042 3.98540 R3 3.90381 -0.00063 0.00511 -0.00224 0.00286 3.90667 R4 3.98648 0.00005 0.00107 0.00023 0.00130 3.98778 R5 4.72723 0.00328 -0.01525 0.02588 0.01064 4.73787 R6 4.73841 0.00263 -0.00934 0.02142 0.01209 4.75050 R7 2.26076 -0.00456 -0.00145 -0.00115 -0.00260 2.25815 R8 2.25689 -0.00461 -0.00123 -0.00118 -0.00241 2.25448 R9 2.26058 -0.00453 -0.00144 -0.00112 -0.00255 2.25803 R10 2.25662 -0.00448 -0.00127 -0.00117 -0.00244 2.25418 R11 4.49280 0.00158 -0.02306 0.02012 -0.00294 4.48986 R12 4.56605 -0.00093 0.00537 0.00901 0.01437 4.58042 R13 4.55867 -0.00031 0.00618 0.01386 0.02004 4.57871 R14 4.55705 -0.00032 0.00745 0.01359 0.02104 4.57809 R15 4.50233 0.00050 -0.02381 0.01555 -0.00827 4.49406 R16 4.57075 -0.00126 0.00471 0.00660 0.01131 4.58206 R17 6.13882 0.00697 0.09545 0.06501 0.16046 6.29929 A1 1.55863 0.00038 -0.00211 0.00144 -0.00052 1.55810 A2 1.51883 0.00113 0.00596 0.00130 0.00728 1.52611 A3 1.55329 -0.00002 -0.00039 0.00074 0.00032 1.55361 A4 1.55113 -0.00141 -0.00172 -0.01293 -0.01456 1.53657 A5 1.55187 0.00007 -0.00206 0.00013 -0.00192 1.54996 A6 1.56541 0.00058 0.00564 0.00828 0.01386 1.57927 A7 1.58816 -0.00037 -0.00219 -0.00605 -0.00815 1.58002 A8 1.56946 -0.00021 -0.00356 -0.00289 -0.00646 1.56300 A9 1.54645 -0.00183 0.00533 -0.00590 -0.00055 1.54591 A10 1.59433 -0.00042 -0.00008 -0.00571 -0.00572 1.58861 A11 1.58159 -0.00003 0.00438 0.00355 0.00789 1.58948 A12 1.66691 0.00210 -0.00971 0.01738 0.00766 1.67457 A13 2.19873 -0.00149 0.02065 -0.01049 0.01027 2.20900 A14 2.02479 0.00017 -0.01420 -0.00506 -0.01945 2.00534 A15 2.05479 -0.00063 -0.00942 -0.01174 -0.02121 2.03358 A16 1.69304 0.00109 0.00114 0.01664 0.01794 1.71098 A17 1.69454 0.00173 -0.01071 0.01361 0.00311 1.69764 A18 1.70202 -0.00038 0.01334 0.00474 0.01774 1.71977 A19 2.02009 -0.00005 -0.01227 -0.00780 -0.02011 1.99998 A20 2.21330 -0.00153 0.02085 -0.01172 0.00923 2.22253 A21 2.03756 0.00082 -0.01379 -0.00056 -0.01452 2.02304 A22 1.69990 0.00110 -0.00824 0.00923 0.00122 1.70112 A23 1.69784 -0.00063 0.01254 0.00521 0.01746 1.71530 A24 1.69869 0.00050 0.00166 0.01176 0.01350 1.71219 A25 1.67960 0.00017 -0.01491 0.00050 -0.01457 1.66503 A26 1.65030 0.00067 -0.01535 0.00440 -0.01114 1.63916 A27 3.20098 -0.00185 -0.00835 -0.01152 -0.01987 3.18111 A28 3.15142 0.00088 0.00030 0.00422 0.00452 3.15594 A29 3.18277 -0.00029 -0.00660 -0.00503 -0.01163 3.17114 A30 3.15922 0.00050 0.00239 0.00321 0.00561 3.16483 A31 3.21802 0.00069 -0.01135 0.00451 -0.00691 3.21112 A32 3.12285 -0.00019 -0.00565 -0.00292 -0.00859 3.11426 A33 3.16506 -0.00063 -0.00369 -0.00845 -0.01208 3.15297 A34 3.15418 -0.00045 0.00127 -0.00183 -0.00056 3.15362 A35 3.17264 0.00027 0.00164 0.00146 0.00310 3.17574 A36 3.15328 0.00000 0.00279 0.00060 0.00338 3.15667 A37 3.16597 0.00018 -0.00127 0.00049 -0.00077 3.16519 D1 -3.13103 -0.00002 0.00665 0.00559 0.01238 -3.11865 D2 -1.01112 0.00040 0.01339 0.01573 0.02904 -0.98208 D3 0.99426 -0.00047 0.01267 0.00898 0.02177 1.01603 D4 -1.57230 0.00035 0.00445 0.00694 0.01146 -1.56085 D5 0.54761 0.00078 0.01120 0.01708 0.02811 0.57572 D6 2.55299 -0.00010 0.01047 0.01033 0.02085 2.57383 D7 1.59934 0.00002 0.00708 0.00504 0.01221 1.61155 D8 -2.56394 0.00044 0.01382 0.01519 0.02886 -2.53507 D9 -0.55856 -0.00043 0.01309 0.00843 0.02160 -0.53696 D10 0.01542 0.00003 0.00292 0.00159 0.00468 0.02010 D11 2.13533 0.00046 0.00966 0.01174 0.02134 2.15667 D12 -2.14248 -0.00042 0.00894 0.00498 0.01407 -2.12840 D13 -0.72680 0.00016 0.01249 0.01459 0.02716 -0.69964 D14 1.41374 0.00028 0.00666 0.00798 0.01473 1.42847 D15 -2.70964 0.00044 0.01562 0.01394 0.02945 -2.68020 D16 0.82464 0.00020 0.01060 0.01476 0.02544 0.85008 D17 2.96518 0.00032 0.00477 0.00816 0.01300 2.97819 D18 -1.15820 0.00048 0.01372 0.01412 0.02772 -1.13048 D19 2.39384 -0.00003 0.00695 0.01172 0.01877 2.41261 D20 -1.74880 0.00010 0.00112 0.00511 0.00633 -1.74247 D21 0.41100 0.00025 0.01007 0.01107 0.02105 0.43205 D22 -2.29386 -0.00043 0.00723 0.00656 0.01394 -2.27992 D23 -0.15332 -0.00031 0.00140 -0.00005 0.00151 -0.15181 D24 2.00648 -0.00015 0.01035 0.00591 0.01623 2.02271 D25 0.07069 0.00016 -0.00792 -0.00175 -0.00952 0.06117 D26 -2.18838 -0.00009 -0.00405 -0.00380 -0.00800 -2.19639 D27 2.37533 -0.00011 -0.01630 -0.01297 -0.02924 2.34609 D28 0.18368 0.00029 -0.00641 -0.00153 -0.00778 0.17590 D29 2.45449 0.00018 -0.01658 -0.01244 -0.02896 2.42553 D30 -2.11187 -0.00022 -0.00475 -0.00399 -0.00888 -2.12075 D31 -0.12609 -0.00045 0.00940 -0.00002 0.00903 -0.11705 Item Value Threshold Converged? Maximum Force 0.006966 0.002500 NO RMS Force 0.001490 0.001667 YES Maximum Displacement 0.129738 0.010000 NO RMS Displacement 0.035556 0.006667 NO Predicted change in Energy=-6.650616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.382873 2.324834 2.192948 2 8 0 2.036130 1.946929 4.978341 3 8 0 2.682127 4.472384 1.191707 4 8 0 -1.127318 4.797181 3.691748 5 6 0 1.450616 2.067106 3.943611 6 6 0 1.847906 3.690371 1.532047 7 6 0 -0.592464 3.889958 3.127250 8 8 0 -1.899128 0.254010 3.381438 9 6 0 -1.079196 0.994487 2.931636 10 15 0 1.688264 0.419450 1.217560 11 15 0 -0.995739 2.774219 0.139424 12 17 0 1.503381 -0.439746 -0.989847 13 17 0 4.095442 0.698002 1.272052 14 17 0 1.544927 -1.699308 2.384182 15 17 0 -1.057159 5.097314 -0.545082 16 17 0 -0.716744 1.822432 -2.022030 17 17 0 -3.382789 2.413750 0.365987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.261056 0.000000 3 O 3.301670 4.597155 0.000000 4 O 3.261837 4.448220 4.568104 0.000000 5 C 2.066717 1.194963 3.856806 3.763309 0.000000 6 C 2.108982 3.866777 1.193021 3.839440 2.934019 7 C 2.067321 3.756515 3.848181 1.194898 2.857168 8 O 3.302779 4.571907 6.601326 4.618700 3.850214 9 C 2.110244 3.847259 5.410238 3.878217 2.928234 10 P 2.507173 4.074024 4.173092 5.763128 3.194150 11 P 2.513857 5.769901 4.185423 4.090072 4.577827 12 Cl 4.362181 6.449752 5.502512 7.500888 5.534085 13 Cl 4.156658 4.420087 4.031113 7.066500 4.000847 14 Cl 4.192930 4.501776 6.387880 7.145278 4.077572 15 Cl 4.154172 7.071178 4.170040 4.248026 5.968204 16 Cl 4.384929 7.523232 5.376121 6.454840 6.351865 17 Cl 4.186395 7.131368 6.457785 4.672106 6.023401 6 7 8 9 10 6 C 0.000000 7 C 2.922313 0.000000 8 O 5.410092 3.871964 0.000000 9 C 4.218361 2.942605 1.192861 0.000000 10 P 3.289880 4.570893 4.192747 3.305686 0.000000 11 P 3.296218 3.214749 4.204548 3.312228 3.729771 12 Cl 4.851444 6.331618 5.582697 4.909660 2.375931 13 Cl 3.751438 5.967144 6.370363 5.442335 2.423854 14 Cl 5.465032 6.029966 4.083074 3.800298 2.422951 15 Cl 3.838405 3.893542 6.291587 5.377847 5.703215 16 Cl 4.764252 5.550243 5.749387 5.035442 4.271695 17 Cl 5.509049 4.194005 3.994831 3.728727 5.515251 11 12 13 14 15 11 P 0.000000 12 Cl 4.224976 0.000000 13 Cl 5.613702 3.623457 0.000000 14 Cl 5.613053 3.601707 3.672746 0.000000 15 Cl 2.422621 6.116634 7.014643 7.845095 0.000000 16 Cl 2.378155 3.333438 5.939062 6.077213 3.608616 17 Cl 2.424721 5.818538 7.725845 6.728502 3.666076 16 17 16 Cl 0.000000 17 Cl 3.627682 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 -0.003136 -1.005775 0.008675 2 8 0 -2.234929 -3.383482 0.018560 3 8 0 -0.009807 -1.097702 -3.291708 4 8 0 2.212987 -3.398847 -0.031110 5 6 0 -1.439226 -2.492035 0.007921 6 6 0 -0.002557 -1.042492 -2.099987 7 6 0 1.417859 -2.507213 -0.007877 8 8 0 -0.014427 -1.116145 3.309591 9 6 0 -0.006058 -1.054449 2.118356 10 15 0 -1.864694 0.673643 0.000165 11 15 0 1.865074 0.676258 0.003084 12 17 0 -1.637639 3.038210 -0.047941 13 17 0 -3.435236 0.446876 -1.832058 14 17 0 -3.437794 0.554114 1.839121 15 17 0 3.575396 0.277760 -1.665775 16 17 0 1.686777 3.029182 -0.292857 17 17 0 3.288222 0.685659 1.966203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2180794 0.1582652 0.1381519 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 967.5746052115 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5045. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.521677417 A.U. after 16 cycles Convg = 0.1105D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5045. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001141679 0.001989856 0.004182981 2 8 -0.000441991 0.000183139 -0.001600141 3 8 -0.001423446 -0.000915418 0.000732484 4 8 0.000749406 -0.001439172 -0.000460463 5 6 -0.000452454 -0.000106289 0.000637087 6 6 0.001464194 0.000598047 -0.001097094 7 6 -0.000832540 0.000613153 -0.000802949 8 8 0.001051825 0.001242439 -0.000467549 9 6 -0.000879027 -0.001379838 0.000027238 10 15 0.002567537 -0.002111097 0.001557732 11 15 -0.003382691 0.002751041 0.000728977 12 17 0.003295471 -0.003724678 -0.000177927 13 17 -0.002087455 -0.001449519 0.000266966 14 17 0.001151220 0.001981556 -0.000758889 15 17 -0.000852144 -0.002073712 0.000483511 16 17 -0.003136185 0.002663034 -0.002241543 17 17 0.002066599 0.001177459 -0.001010421 ------------------------------------------------------------------- Cartesian Forces: Max 0.004182981 RMS 0.001700131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004927050 RMS 0.001140614 Search for a local minimum. Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Trust test= 1.35D+00 RLast= 2.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00301 0.00511 0.01760 0.03069 0.03555 Eigenvalues --- 0.05823 0.06443 0.07268 0.08835 0.10143 Eigenvalues --- 0.11531 0.13580 0.14416 0.14438 0.14582 Eigenvalues --- 0.15877 0.16442 0.18574 0.18585 0.18664 Eigenvalues --- 0.19046 0.20833 0.21012 0.21908 0.24382 Eigenvalues --- 0.24973 0.24999 0.25000 0.25000 0.25001 Eigenvalues --- 0.25001 0.25006 0.25045 0.25069 0.25678 Eigenvalues --- 0.27500 0.30093 0.30327 0.30385 0.30404 Eigenvalues --- 0.36548 1.29894 1.29895 1.29898 1.48997 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.89391758D-04. Quartic linear search produced a step of 0.59729. Iteration 1 RMS(Cart)= 0.03334501 RMS(Int)= 0.00106828 Iteration 2 RMS(Cart)= 0.00099680 RMS(Int)= 0.00021389 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00021389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90553 -0.00129 0.00132 -0.00509 -0.00377 3.90176 R2 3.98540 -0.00006 0.00025 0.00142 0.00167 3.98707 R3 3.90667 -0.00116 0.00171 -0.00368 -0.00197 3.90470 R4 3.98778 -0.00019 0.00078 0.00076 0.00154 3.98932 R5 4.73787 0.00252 0.00636 0.00269 0.00905 4.74692 R6 4.75050 0.00180 0.00722 0.00279 0.01001 4.76051 R7 2.25815 -0.00162 -0.00155 -0.00034 -0.00189 2.25626 R8 2.25448 -0.00180 -0.00144 -0.00064 -0.00207 2.25241 R9 2.25803 -0.00165 -0.00152 -0.00047 -0.00199 2.25604 R10 2.25418 -0.00167 -0.00146 -0.00055 -0.00200 2.25218 R11 4.48986 0.00161 -0.00175 -0.00833 -0.01007 4.47979 R12 4.58042 -0.00224 0.00858 -0.00110 0.00748 4.58790 R13 4.57871 -0.00217 0.01197 -0.00332 0.00865 4.58736 R14 4.57809 -0.00210 0.01257 -0.00173 0.01084 4.58893 R15 4.49406 0.00106 -0.00494 -0.00887 -0.01384 4.48022 R16 4.58206 -0.00231 0.00676 -0.00050 0.00626 4.58832 R17 6.29929 0.00493 0.09584 0.11425 0.21010 6.50939 A1 1.55810 0.00022 -0.00031 -0.00081 -0.00098 1.55712 A2 1.52611 0.00097 0.00435 0.00797 0.01235 1.53846 A3 1.55361 0.00012 0.00019 0.00050 0.00062 1.55423 A4 1.53657 -0.00030 -0.00870 0.00605 -0.00256 1.53401 A5 1.54996 0.00029 -0.00115 0.00144 0.00029 1.55024 A6 1.57927 0.00006 0.00828 -0.00001 0.00798 1.58724 A7 1.58002 -0.00013 -0.00487 0.00137 -0.00314 1.57688 A8 1.56300 -0.00001 -0.00386 -0.00127 -0.00512 1.55788 A9 1.54591 -0.00209 -0.00033 -0.00394 -0.00423 1.54167 A10 1.58861 -0.00029 -0.00341 0.00023 -0.00289 1.58572 A11 1.58948 -0.00022 0.00471 -0.00094 0.00342 1.59291 A12 1.67457 0.00143 0.00458 -0.01007 -0.00555 1.66902 A13 2.20900 -0.00083 0.00613 0.02344 0.02947 2.23847 A14 2.00534 0.00182 -0.01162 0.01020 -0.00158 2.00376 A15 2.03358 0.00058 -0.01267 0.00448 -0.00821 2.02537 A16 1.71098 -0.00060 0.01071 -0.01684 -0.00641 1.70457 A17 1.69764 0.00042 0.00186 -0.01599 -0.01379 1.68386 A18 1.71977 -0.00196 0.01060 -0.01810 -0.00772 1.71205 A19 1.99998 0.00116 -0.01201 0.00467 -0.00731 1.99267 A20 2.22253 -0.00119 0.00551 0.02078 0.02618 2.24871 A21 2.02304 0.00216 -0.00868 0.01000 0.00121 2.02425 A22 1.70112 0.00000 0.00073 -0.01626 -0.01520 1.68592 A23 1.71530 -0.00201 0.01043 -0.01548 -0.00518 1.71012 A24 1.71219 -0.00076 0.00806 -0.01559 -0.00785 1.70433 A25 1.66503 -0.00007 -0.00870 -0.01722 -0.02610 1.63893 A26 1.63916 0.00064 -0.00665 -0.01219 -0.01921 1.61995 A27 3.18111 -0.00055 -0.01187 -0.00239 -0.01426 3.16685 A28 3.15594 0.00083 0.00270 0.00363 0.00632 3.16226 A29 3.17114 0.00068 -0.00695 0.00226 -0.00468 3.16646 A30 3.16483 0.00007 0.00335 0.00021 0.00356 3.16839 A31 3.21112 0.00112 -0.00413 -0.00401 -0.00820 3.20292 A32 3.11426 0.00024 -0.00513 -0.00005 -0.00518 3.10908 A33 3.15297 -0.00033 -0.00722 -0.00132 -0.00822 3.14475 A34 3.15362 -0.00054 -0.00034 -0.00127 -0.00161 3.15201 A35 3.17574 0.00016 0.00185 0.00163 0.00348 3.17922 A36 3.15667 -0.00037 0.00202 -0.00055 0.00147 3.15814 A37 3.16519 0.00046 -0.00046 0.00237 0.00191 3.16710 D1 -3.11865 -0.00002 0.00739 0.01262 0.02026 -3.09839 D2 -0.98208 0.00030 0.01734 0.02142 0.03871 -0.94337 D3 1.01603 -0.00051 0.01300 0.00824 0.02129 1.03732 D4 -1.56085 0.00019 0.00684 0.01187 0.01896 -1.54189 D5 0.57572 0.00051 0.01679 0.02066 0.03741 0.61313 D6 2.57383 -0.00030 0.01245 0.00749 0.01999 2.59382 D7 1.61155 -0.00015 0.00729 0.01202 0.01958 1.63113 D8 -2.53507 0.00018 0.01724 0.02082 0.03803 -2.49704 D9 -0.53696 -0.00064 0.01290 0.00764 0.02061 -0.51635 D10 0.02010 0.00008 0.00280 0.01314 0.01654 0.03664 D11 2.15667 0.00040 0.01274 0.02194 0.03499 2.19166 D12 -2.12840 -0.00041 0.00841 0.00877 0.01757 -2.11084 D13 -0.69964 -0.00026 0.01622 0.01240 0.02867 -0.67097 D14 1.42847 -0.00009 0.00880 0.01273 0.02178 1.45025 D15 -2.68020 0.00002 0.01759 0.02232 0.03991 -2.64028 D16 0.85008 0.00002 0.01519 0.01377 0.02901 0.87909 D17 2.97819 0.00018 0.00777 0.01409 0.02212 3.00031 D18 -1.13048 0.00029 0.01656 0.02368 0.04025 -1.09023 D19 2.41261 -0.00003 0.01121 0.01245 0.02370 2.43631 D20 -1.74247 0.00013 0.00378 0.01277 0.01681 -1.72565 D21 0.43205 0.00024 0.01257 0.02236 0.03495 0.46700 D22 -2.27992 -0.00032 0.00833 0.01238 0.02102 -2.25890 D23 -0.15181 -0.00015 0.00090 0.01270 0.01413 -0.13768 D24 2.02271 -0.00004 0.00969 0.02229 0.03227 2.05498 D25 0.06117 0.00003 -0.00568 -0.02644 -0.03188 0.02929 D26 -2.19639 -0.00136 -0.00478 -0.04192 -0.04643 -2.24282 D27 2.34609 0.00067 -0.01747 -0.01821 -0.03543 2.31066 D28 0.17590 0.00012 -0.00464 -0.02533 -0.02975 0.14615 D29 2.42553 0.00090 -0.01730 -0.01979 -0.03687 2.38866 D30 -2.12075 -0.00127 -0.00530 -0.04076 -0.04575 -2.16649 D31 -0.11705 -0.00022 0.00539 0.02767 0.03221 -0.08485 Item Value Threshold Converged? Maximum Force 0.004927 0.002500 NO RMS Force 0.001141 0.001667 YES Maximum Displacement 0.126579 0.010000 NO RMS Displacement 0.033754 0.006667 NO Predicted change in Energy=-5.138939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.384983 2.326575 2.194917 2 8 0 2.070163 1.935861 4.956220 3 8 0 2.657209 4.503861 1.197348 4 8 0 -1.158640 4.783981 3.679787 5 6 0 1.466631 2.068457 3.934599 6 6 0 1.835193 3.708483 1.532527 7 6 0 -0.610287 3.881044 3.123661 8 8 0 -1.878343 0.244116 3.397783 9 6 0 -1.066953 0.987724 2.940524 10 15 0 1.691148 0.420500 1.209639 11 15 0 -0.998391 2.768240 0.136436 12 17 0 1.570364 -0.460749 -0.987763 13 17 0 4.103216 0.670843 1.325979 14 17 0 1.511972 -1.705521 2.367576 15 17 0 -1.018938 5.092077 -0.568026 16 17 0 -0.782775 1.828918 -2.029670 17 17 0 -3.395422 2.468965 0.381432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.258417 0.000000 3 O 3.301322 4.590028 0.000000 4 O 3.259824 4.490683 4.560885 0.000000 5 C 2.064722 1.193960 3.852429 3.785637 0.000000 6 C 2.109867 3.862521 1.191923 3.838028 2.931804 7 C 2.066278 3.785079 3.843841 1.193843 2.873444 8 O 3.302448 4.569620 6.599891 4.605200 3.847758 9 C 2.111059 3.847530 5.410292 3.868654 2.928347 10 P 2.511963 4.059167 4.196101 5.767398 3.192425 11 P 2.519154 5.774010 4.183459 4.079733 4.581711 12 Cl 4.393604 6.428411 5.532024 7.532640 5.535096 13 Cl 4.161941 4.348819 4.098720 7.081345 3.963560 14 Cl 4.190192 4.502479 6.421637 7.139166 4.086628 15 Cl 4.153656 7.072591 4.120267 4.261263 5.966068 16 Cl 4.411174 7.546744 5.422403 6.439842 6.378849 17 Cl 4.195291 7.147413 6.437458 4.608865 6.035310 6 7 8 9 10 6 C 0.000000 7 C 2.922646 0.000000 8 O 5.410301 3.861392 0.000000 9 C 4.219885 2.934857 1.191802 0.000000 10 P 3.306938 4.575527 4.190507 3.305272 0.000000 11 P 3.295804 3.211303 4.216859 3.322325 3.727904 12 Cl 4.878984 6.364763 5.623471 4.948227 2.370604 13 Cl 3.796557 5.979478 6.344565 5.425662 2.427813 14 Cl 5.487551 6.023733 4.044335 3.772624 2.427526 15 Cl 3.804302 3.906681 6.322100 5.399810 5.685797 16 Cl 4.803724 5.549576 5.759263 5.048880 4.312431 17 Cl 5.497341 4.155811 4.043495 3.763615 5.545749 11 12 13 14 15 11 P 0.000000 12 Cl 4.276528 0.000000 13 Cl 5.642737 3.612373 0.000000 14 Cl 5.594144 3.579269 3.666956 0.000000 15 Cl 2.428355 6.141216 7.026452 7.824999 0.000000 16 Cl 2.370829 3.444620 6.039405 6.090475 3.583348 17 Cl 2.428033 5.925955 7.768847 6.741930 3.664678 16 17 16 Cl 0.000000 17 Cl 3.612340 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 -0.003941 -1.007420 0.008764 2 8 0 -2.260428 -3.358045 -0.001661 3 8 0 0.030896 -1.121449 -3.290404 4 8 0 2.230190 -3.381256 0.004751 5 6 0 -1.447472 -2.483610 -0.004045 6 6 0 0.020854 -1.053721 -2.100449 7 6 0 1.425862 -2.499103 0.015840 8 8 0 -0.044559 -1.119629 3.309055 9 6 0 -0.024325 -1.054719 2.119194 10 15 0 -1.863177 0.681630 -0.008841 11 15 0 1.864685 0.682069 0.008969 12 17 0 -1.698324 3.045155 -0.088453 13 17 0 -3.470616 0.408389 -1.807663 14 17 0 -3.415084 0.577953 1.854950 15 17 0 3.553998 0.296484 -1.692340 16 17 0 1.742144 3.034721 -0.257200 17 17 0 3.325800 0.651775 1.947930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2183924 0.1571554 0.1373491 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.7533502628 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5044. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.522351402 A.U. after 14 cycles Convg = 0.3060D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5044. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000075532 0.000919119 0.001029019 2 8 0.000491089 0.000174914 0.000494603 3 8 0.000264263 0.000520239 -0.000077094 4 8 -0.000430889 0.000275990 0.000637129 5 6 -0.001195441 0.000064940 -0.000942821 6 6 -0.000141845 -0.001079054 -0.000033824 7 6 0.000787217 -0.000865806 -0.001287801 8 8 -0.000602112 -0.000118832 0.000287375 9 6 0.000955538 0.000072758 -0.000744782 10 15 0.003632817 -0.002649543 0.003643704 11 15 -0.004165001 0.004692715 0.001651088 12 17 0.001753375 -0.002259233 -0.001805349 13 17 -0.002624845 -0.001071445 0.000175020 14 17 0.001008241 0.002522378 -0.000741114 15 17 -0.000779439 -0.002513481 0.001036196 16 17 -0.001489297 0.000351530 -0.002662456 17 17 0.002611859 0.000962811 -0.000658894 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692715 RMS 0.001660045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003169716 RMS 0.001102422 Search for a local minimum. Step number 16 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Trust test= 1.31D+00 RLast= 2.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00300 0.00459 0.01422 0.02991 0.03366 Eigenvalues --- 0.05785 0.06418 0.07285 0.08795 0.10155 Eigenvalues --- 0.11576 0.13587 0.14352 0.14429 0.14582 Eigenvalues --- 0.15641 0.16458 0.18574 0.18585 0.18678 Eigenvalues --- 0.19021 0.21024 0.21268 0.21996 0.24064 Eigenvalues --- 0.24973 0.24995 0.25000 0.25000 0.25001 Eigenvalues --- 0.25001 0.25005 0.25029 0.25067 0.25578 Eigenvalues --- 0.27458 0.30092 0.30318 0.30384 0.30401 Eigenvalues --- 0.36499 1.29893 1.29896 1.29899 1.51998 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.32302298D-04. Quartic linear search produced a step of 0.56422. Iteration 1 RMS(Cart)= 0.03646185 RMS(Int)= 0.00043990 Iteration 2 RMS(Cart)= 0.00046951 RMS(Int)= 0.00019730 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90176 -0.00078 -0.00213 -0.00280 -0.00492 3.89684 R2 3.98707 -0.00025 0.00094 -0.00124 -0.00030 3.98677 R3 3.90470 -0.00091 -0.00111 -0.00450 -0.00561 3.89908 R4 3.98932 -0.00038 0.00087 -0.00155 -0.00068 3.98864 R5 4.74692 0.00168 0.00511 0.01975 0.02487 4.77179 R6 4.76051 0.00092 0.00565 0.01389 0.01952 4.78004 R7 2.25626 0.00065 -0.00107 0.00064 -0.00043 2.25583 R8 2.25241 0.00055 -0.00117 0.00060 -0.00057 2.25184 R9 2.25604 0.00070 -0.00112 0.00074 -0.00038 2.25565 R10 2.25218 0.00060 -0.00113 0.00057 -0.00056 2.25162 R11 4.47979 0.00257 -0.00568 0.02035 0.01470 4.49449 R12 4.58790 -0.00271 0.00422 -0.00082 0.00340 4.59131 R13 4.58736 -0.00264 0.00488 0.00337 0.00825 4.59561 R14 4.58893 -0.00270 0.00611 0.00324 0.00935 4.59828 R15 4.48022 0.00240 -0.00781 0.01772 0.00987 4.49009 R16 4.58832 -0.00277 0.00353 -0.00282 0.00071 4.58903 R17 6.50939 0.00317 0.11854 0.07338 0.19194 6.70132 A1 1.55712 0.00002 -0.00055 0.00015 -0.00028 1.55684 A2 1.53846 -0.00068 0.00697 -0.00293 0.00408 1.54253 A3 1.55423 0.00014 0.00035 0.00143 0.00169 1.55592 A4 1.53401 -0.00101 -0.00144 -0.01376 -0.01509 1.51892 A5 1.55024 0.00030 0.00016 0.00180 0.00194 1.55219 A6 1.58724 -0.00018 0.00450 0.00443 0.00867 1.59592 A7 1.57688 0.00007 -0.00177 -0.00271 -0.00420 1.57268 A8 1.55788 0.00006 -0.00289 -0.00230 -0.00518 1.55270 A9 1.54167 -0.00115 -0.00239 -0.00582 -0.00816 1.53351 A10 1.58572 -0.00023 -0.00163 -0.00433 -0.00568 1.58004 A11 1.59291 -0.00026 0.00193 0.00080 0.00243 1.59533 A12 1.66902 0.00284 -0.00313 0.02253 0.01928 1.68830 A13 2.23847 -0.00212 0.01663 -0.01212 0.00436 2.24283 A14 2.00376 0.00145 -0.00089 -0.00295 -0.00390 1.99986 A15 2.02537 0.00035 -0.00463 -0.00808 -0.01278 2.01259 A16 1.70457 0.00035 -0.00362 0.01292 0.00905 1.71362 A17 1.68386 0.00143 -0.00778 0.01764 0.01020 1.69406 A18 1.71205 -0.00148 -0.00436 -0.00230 -0.00684 1.70521 A19 1.99267 0.00087 -0.00412 -0.00333 -0.00745 1.98522 A20 2.24871 -0.00241 0.01477 -0.01433 0.00026 2.24897 A21 2.02425 0.00149 0.00068 -0.00104 -0.00034 2.02390 A22 1.68592 0.00108 -0.00857 0.01488 0.00662 1.69254 A23 1.71012 -0.00151 -0.00292 -0.00115 -0.00414 1.70598 A24 1.70433 0.00044 -0.00443 0.00985 0.00519 1.70952 A25 1.63893 0.00059 -0.01473 0.00009 -0.01480 1.62413 A26 1.61995 0.00109 -0.01084 0.00514 -0.00608 1.61387 A27 3.16685 0.00018 -0.00804 -0.00706 -0.01510 3.15175 A28 3.16226 0.00047 0.00357 0.00394 0.00751 3.16977 A29 3.16646 0.00055 -0.00264 -0.00251 -0.00515 3.16131 A30 3.16839 -0.00026 0.00201 0.00097 0.00297 3.17136 A31 3.20292 0.00184 -0.00463 0.00870 0.00401 3.20693 A32 3.10908 0.00037 -0.00292 -0.00047 -0.00340 3.10568 A33 3.14475 -0.00014 -0.00464 -0.00646 -0.01081 3.13394 A34 3.15201 -0.00049 -0.00091 -0.00291 -0.00382 3.14819 A35 3.17922 0.00001 0.00196 0.00096 0.00293 3.18215 A36 3.15814 -0.00059 0.00083 -0.00196 -0.00113 3.15701 A37 3.16710 0.00051 0.00108 0.00213 0.00321 3.17031 D1 -3.09839 0.00006 0.01143 0.00756 0.01920 -3.07919 D2 -0.94337 0.00018 0.02184 0.01237 0.03418 -0.90920 D3 1.03732 -0.00046 0.01201 0.00137 0.01343 1.05074 D4 -1.54189 0.00007 0.01070 0.00731 0.01821 -1.52368 D5 0.61313 0.00019 0.02111 0.01212 0.03318 0.64631 D6 2.59382 -0.00045 0.01128 0.00112 0.01243 2.60625 D7 1.63113 -0.00007 0.01105 0.00618 0.01744 1.64857 D8 -2.49704 0.00005 0.02146 0.01099 0.03242 -2.46462 D9 -0.51635 -0.00059 0.01163 -0.00001 0.01167 -0.50468 D10 0.03664 0.00017 0.00933 0.00541 0.01533 0.05197 D11 2.19166 0.00029 0.01974 0.01022 0.03031 2.22197 D12 -2.11084 -0.00035 0.00991 -0.00078 0.00956 -2.10128 D13 -0.67097 -0.00049 0.01618 0.00504 0.02125 -0.64973 D14 1.45025 -0.00011 0.01229 0.01076 0.02328 1.47353 D15 -2.64028 -0.00017 0.02252 0.00965 0.03218 -2.60810 D16 0.87909 -0.00020 0.01637 0.00688 0.02329 0.90238 D17 3.00031 0.00018 0.01248 0.01260 0.02532 3.02563 D18 -1.09023 0.00012 0.02271 0.01149 0.03423 -1.05600 D19 2.43631 -0.00016 0.01337 0.00442 0.01783 2.45414 D20 -1.72565 0.00022 0.00949 0.01014 0.01986 -1.70579 D21 0.46700 0.00017 0.01972 0.00903 0.02877 0.49577 D22 -2.25890 -0.00034 0.01186 0.00068 0.01286 -2.24604 D23 -0.13768 0.00004 0.00797 0.00640 0.01489 -0.12279 D24 2.05498 -0.00002 0.01821 0.00530 0.02379 2.07877 D25 0.02929 -0.00007 -0.01799 -0.00940 -0.02711 0.00218 D26 -2.24282 -0.00090 -0.02620 -0.00949 -0.03534 -2.27816 D27 2.31066 0.00033 -0.01999 -0.01164 -0.03128 2.27937 D28 0.14615 -0.00015 -0.01679 -0.01135 -0.02790 0.11825 D29 2.38866 0.00048 -0.02080 -0.01098 -0.03150 2.35717 D30 -2.16649 -0.00084 -0.02581 -0.00849 -0.03394 -2.20043 D31 -0.08485 -0.00009 0.01817 0.00871 0.02638 -0.05847 Item Value Threshold Converged? Maximum Force 0.003170 0.002500 NO RMS Force 0.001102 0.001667 YES Maximum Displacement 0.148296 0.010000 NO RMS Displacement 0.036409 0.006667 NO Predicted change in Energy=-3.791153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.385586 2.324995 2.182834 2 8 0 2.101975 1.922187 4.919986 3 8 0 2.630709 4.530348 1.187684 4 8 0 -1.180389 4.759501 3.675245 5 6 0 1.479222 2.066597 3.911856 6 6 0 1.821304 3.720759 1.518428 7 6 0 -0.620831 3.863854 3.118927 8 8 0 -1.861314 0.230846 3.394097 9 6 0 -1.056643 0.977767 2.931170 10 15 0 1.710132 0.405654 1.214354 11 15 0 -1.017552 2.783309 0.128704 12 17 0 1.630591 -0.485314 -0.989404 13 17 0 4.120601 0.643412 1.404454 14 17 0 1.496647 -1.707403 2.399049 15 17 0 -1.003044 5.114829 -0.567555 16 17 0 -0.838033 1.832930 -2.041590 17 17 0 -3.417832 2.539105 0.404733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.255802 0.000000 3 O 3.300680 4.583900 0.000000 4 O 3.256745 4.513717 4.556857 0.000000 5 C 2.062118 1.193734 3.849300 3.792262 0.000000 6 C 2.109710 3.858009 1.191622 3.839402 2.929466 7 C 2.063306 3.798362 3.840107 1.193641 2.875603 8 O 3.301693 4.571283 6.597897 4.588183 3.846718 9 C 2.110699 3.850219 5.408987 3.856225 2.928807 10 P 2.525122 4.023074 4.226260 5.776424 3.176251 11 P 2.529486 5.781813 4.181315 4.063226 4.589096 12 Cl 4.417122 6.398371 5.558490 7.560995 5.527885 13 Cl 4.169405 4.250774 4.168338 7.085138 3.910167 14 Cl 4.188250 4.460434 6.454691 7.114496 4.065952 15 Cl 4.156454 7.067334 4.077578 4.261345 5.959739 16 Cl 4.425508 7.557457 5.453113 6.431503 6.392792 17 Cl 4.203983 7.157958 6.415832 4.542307 6.041881 6 7 8 9 10 6 C 0.000000 7 C 2.923370 0.000000 8 O 5.409186 3.848801 0.000000 9 C 4.219291 2.924839 1.191507 0.000000 10 P 3.330876 4.584750 4.187728 3.306027 0.000000 11 P 3.296854 3.204122 4.229633 3.333965 3.777848 12 Cl 4.900677 6.392382 5.649899 4.973201 2.378381 13 Cl 3.843153 5.982628 6.317610 5.408004 2.429615 14 Cl 5.508705 6.003403 4.002853 3.743339 2.431890 15 Cl 3.777790 3.911672 6.347016 5.418416 5.719515 16 Cl 4.828011 5.550024 5.758513 5.050488 4.373948 17 Cl 5.484994 4.116433 4.084986 3.794189 5.612763 11 12 13 14 15 11 P 0.000000 12 Cl 4.352784 0.000000 13 Cl 5.710282 3.633831 0.000000 14 Cl 5.625137 3.604588 3.660694 0.000000 15 Cl 2.433305 6.202870 7.080546 7.848061 0.000000 16 Cl 2.376052 3.546188 6.154528 6.140355 3.601510 17 Cl 2.428409 6.047917 7.837159 6.794280 3.662090 16 17 16 Cl 0.000000 17 Cl 3.624713 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 -0.003686 -0.992233 0.006649 2 8 0 -2.287414 -3.312501 -0.027891 3 8 0 0.074836 -1.124433 -3.290448 4 8 0 2.225421 -3.366286 0.043323 5 6 0 -1.455537 -2.456402 -0.019221 6 6 0 0.045504 -1.045226 -2.101822 7 6 0 1.419326 -2.485962 0.038969 8 8 0 -0.073535 -1.102923 3.305746 9 6 0 -0.041947 -1.035786 2.116551 10 15 0 -1.886267 0.690506 -0.016102 11 15 0 1.891458 0.683082 0.013515 12 17 0 -1.750780 3.062617 -0.123028 13 17 0 -3.518512 0.357277 -1.784651 14 17 0 -3.417544 0.563145 1.868855 15 17 0 3.561227 0.280651 -1.710113 16 17 0 1.793895 3.045106 -0.225122 17 17 0 3.376327 0.600577 1.933287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196038 0.1550000 0.1360507 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.7774571413 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5037. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.522887424 A.U. after 13 cycles Convg = 0.9805D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5037. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000598460 -0.000286697 -0.000514458 2 8 0.000555252 0.000462608 0.001379403 3 8 0.000902374 0.000918312 -0.000448632 4 8 -0.000727855 0.000732043 0.001223566 5 6 -0.001018271 -0.000224902 -0.001505066 6 6 -0.000631422 -0.001547920 0.000473076 7 6 0.001184682 -0.000878254 -0.001769597 8 8 -0.001200826 -0.000584995 0.000486792 9 6 0.001531181 0.000547354 -0.000922977 10 15 0.002623107 -0.001869526 0.003532465 11 15 -0.003011520 0.004567450 0.001930768 12 17 0.001370008 -0.001316218 -0.000641533 13 17 -0.003104343 -0.001109047 -0.000261684 14 17 0.001097699 0.003072923 -0.001594244 15 17 -0.000813432 -0.003434419 0.001022946 16 17 -0.001088407 0.000183523 -0.001608472 17 17 0.002930232 0.000767765 -0.000782353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567450 RMS 0.001636002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003586425 RMS 0.001039068 Search for a local minimum. Step number 17 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Trust test= 1.41D+00 RLast= 2.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00298 0.00362 0.01197 0.03065 0.03330 Eigenvalues --- 0.05922 0.06636 0.07671 0.09169 0.10133 Eigenvalues --- 0.11476 0.13417 0.14114 0.14408 0.14620 Eigenvalues --- 0.15205 0.16388 0.18574 0.18588 0.18682 Eigenvalues --- 0.18980 0.21031 0.21298 0.21913 0.23522 Eigenvalues --- 0.24964 0.24978 0.25000 0.25000 0.25001 Eigenvalues --- 0.25001 0.25013 0.25020 0.25073 0.25386 Eigenvalues --- 0.27564 0.30050 0.30304 0.30384 0.30398 Eigenvalues --- 0.34169 1.29893 1.29896 1.29899 1.54147 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.75365357D-04. Quartic linear search produced a step of 0.71250. Iteration 1 RMS(Cart)= 0.03412962 RMS(Int)= 0.00210554 Iteration 2 RMS(Cart)= 0.00193679 RMS(Int)= 0.00028417 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00028417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89684 -0.00038 -0.00351 -0.00157 -0.00508 3.89176 R2 3.98677 -0.00024 -0.00021 0.00043 0.00022 3.98699 R3 3.89908 -0.00058 -0.00400 -0.00210 -0.00610 3.89298 R4 3.98864 -0.00036 -0.00048 -0.00031 -0.00080 3.98785 R5 4.77179 0.00012 0.01772 -0.00249 0.01524 4.78703 R6 4.78004 -0.00035 0.01391 -0.00422 0.00967 4.78970 R7 2.25583 0.00140 -0.00031 0.00064 0.00033 2.25616 R8 2.25184 0.00136 -0.00041 0.00052 0.00011 2.25195 R9 2.25565 0.00146 -0.00027 0.00064 0.00037 2.25603 R10 2.25162 0.00137 -0.00040 0.00054 0.00015 2.25177 R11 4.49449 0.00108 0.01047 -0.00407 0.00645 4.50094 R12 4.59131 -0.00321 0.00243 -0.01004 -0.00761 4.58370 R13 4.59561 -0.00354 0.00588 -0.01248 -0.00661 4.58900 R14 4.59828 -0.00359 0.00666 -0.01165 -0.00499 4.59329 R15 4.49009 0.00147 0.00703 -0.00260 0.00438 4.49447 R16 4.58903 -0.00306 0.00051 -0.00917 -0.00866 4.58036 R17 6.70132 0.00188 0.13675 0.08428 0.22104 6.92237 A1 1.55684 -0.00012 -0.00020 -0.00113 -0.00121 1.55563 A2 1.54253 -0.00107 0.00291 -0.00107 0.00190 1.54444 A3 1.55592 0.00017 0.00121 0.00062 0.00172 1.55764 A4 1.51892 -0.00001 -0.01075 0.00366 -0.00691 1.51201 A5 1.55219 0.00027 0.00138 0.00171 0.00308 1.55527 A6 1.59592 -0.00046 0.00618 -0.00345 0.00233 1.59825 A7 1.57268 0.00025 -0.00299 0.00411 0.00154 1.57421 A8 1.55270 0.00018 -0.00369 0.00022 -0.00347 1.54924 A9 1.53351 -0.00069 -0.00582 -0.00259 -0.00834 1.52517 A10 1.58004 -0.00001 -0.00405 0.00156 -0.00207 1.57797 A11 1.59533 -0.00032 0.00173 -0.00360 -0.00232 1.59301 A12 1.68830 0.00177 0.01373 -0.00004 0.01340 1.70170 A13 2.24283 -0.00106 0.00311 0.01207 0.01484 2.25767 A14 1.99986 0.00147 -0.00278 0.00798 0.00530 2.00516 A15 2.01259 0.00089 -0.00911 0.00665 -0.00260 2.00999 A16 1.71362 -0.00043 0.00645 -0.01305 -0.00686 1.70676 A17 1.69406 0.00019 0.00727 -0.00727 0.00038 1.69444 A18 1.70521 -0.00148 -0.00487 -0.01610 -0.02111 1.68410 A19 1.98522 0.00120 -0.00531 0.00810 0.00271 1.98794 A20 2.24897 -0.00147 0.00018 0.00936 0.00917 2.25814 A21 2.02390 0.00123 -0.00024 0.00538 0.00533 2.02923 A22 1.69254 0.00019 0.00472 -0.00579 -0.00070 1.69184 A23 1.70598 -0.00143 -0.00295 -0.01418 -0.01718 1.68880 A24 1.70952 0.00000 0.00370 -0.01096 -0.00743 1.70209 A25 1.62413 0.00017 -0.01054 -0.01167 -0.02249 1.60164 A26 1.61387 0.00060 -0.00433 -0.00726 -0.01221 1.60166 A27 3.15175 0.00146 -0.01076 0.00537 -0.00539 3.14636 A28 3.16977 -0.00003 0.00535 0.00082 0.00617 3.17595 A29 3.16131 0.00110 -0.00367 0.00511 0.00144 3.16274 A30 3.17136 -0.00056 0.00212 -0.00228 -0.00016 3.17120 A31 3.20693 0.00177 0.00286 0.00374 0.00648 3.21341 A32 3.10568 0.00048 -0.00242 0.00197 -0.00045 3.10523 A33 3.13394 0.00017 -0.00770 0.00170 -0.00560 3.12833 A34 3.14819 -0.00038 -0.00272 -0.00187 -0.00460 3.14359 A35 3.18215 -0.00011 0.00208 0.00049 0.00257 3.18472 A36 3.15701 -0.00078 -0.00080 -0.00350 -0.00430 3.15271 A37 3.17031 0.00050 0.00228 0.00308 0.00536 3.17567 D1 -3.07919 0.00001 0.01368 0.01022 0.02418 -3.05501 D2 -0.90920 0.00001 0.02435 0.01168 0.03599 -0.87321 D3 1.05074 -0.00028 0.00957 0.00086 0.01045 1.06119 D4 -1.52368 -0.00009 0.01297 0.00936 0.02265 -1.50103 D5 0.64631 -0.00009 0.02364 0.01082 0.03445 0.68077 D6 2.60625 -0.00038 0.00886 0.00000 0.00892 2.61517 D7 1.64857 -0.00016 0.01243 0.00965 0.02240 1.67097 D8 -2.46462 -0.00016 0.02310 0.01111 0.03421 -2.43041 D9 -0.50468 -0.00045 0.00831 0.00029 0.00867 -0.49601 D10 0.05197 0.00015 0.01093 0.01310 0.02485 0.07682 D11 2.22197 0.00015 0.02160 0.01455 0.03666 2.25863 D12 -2.10128 -0.00014 0.00681 0.00373 0.01112 -2.09016 D13 -0.64973 -0.00054 0.01514 0.00300 0.01820 -0.63152 D14 1.47353 -0.00027 0.01658 0.01287 0.02982 1.50335 D15 -2.60810 -0.00036 0.02293 0.01210 0.03505 -2.57305 D16 0.90238 -0.00028 0.01659 0.00455 0.02120 0.92357 D17 3.02563 -0.00001 0.01804 0.01442 0.03281 3.05844 D18 -1.05600 -0.00010 0.02439 0.01365 0.03804 -1.01795 D19 2.45414 -0.00011 0.01270 0.00485 0.01762 2.47177 D20 -1.70579 0.00016 0.01415 0.01471 0.02924 -1.67655 D21 0.49577 0.00007 0.02050 0.01394 0.03447 0.53024 D22 -2.24604 -0.00011 0.00916 0.00599 0.01558 -2.23046 D23 -0.12279 0.00016 0.01061 0.01586 0.02720 -0.09559 D24 2.07877 0.00007 0.01695 0.01509 0.03243 2.11120 D25 0.00218 -0.00017 -0.01932 -0.02453 -0.04346 -0.04128 D26 -2.27816 -0.00102 -0.02518 -0.03213 -0.05675 -2.33491 D27 2.27937 0.00052 -0.02229 -0.01256 -0.03428 2.24510 D28 0.11825 -0.00029 -0.01988 -0.02634 -0.04587 0.07238 D29 2.35717 0.00056 -0.02244 -0.01322 -0.03516 2.32200 D30 -2.20043 -0.00086 -0.02418 -0.03021 -0.05385 -2.25428 D31 -0.05847 0.00014 0.01879 0.02519 0.04343 -0.01504 Item Value Threshold Converged? Maximum Force 0.003586 0.002500 NO RMS Force 0.001039 0.001667 YES Maximum Displacement 0.153812 0.010000 NO RMS Displacement 0.035446 0.006667 NO Predicted change in Energy=-2.946618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.387515 2.324397 2.174954 2 8 0 2.116787 1.923175 4.901271 3 8 0 2.619554 4.545682 1.185877 4 8 0 -1.195958 4.739284 3.674156 5 6 0 1.484801 2.068475 3.898822 6 6 0 1.817124 3.727008 1.511432 7 6 0 -0.628192 3.851554 3.113062 8 8 0 -1.853163 0.224296 3.386311 9 6 0 -1.049353 0.971311 2.921843 10 15 0 1.726762 0.400514 1.214678 11 15 0 -1.033607 2.791978 0.128985 12 17 0 1.711984 -0.497341 -0.991354 13 17 0 4.130310 0.601243 1.471854 14 17 0 1.499193 -1.707979 2.397711 15 17 0 -1.001762 5.116131 -0.581948 16 17 0 -0.918125 1.826169 -2.041388 17 17 0 -3.432739 2.617478 0.426704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.253331 0.000000 3 O 3.300663 4.575421 0.000000 4 O 3.253716 4.517805 4.559293 0.000000 5 C 2.059430 1.193911 3.845034 3.790800 0.000000 6 C 2.109825 3.851574 1.191683 3.844573 2.925884 7 C 2.060076 3.801480 3.839754 1.193838 2.874288 8 O 3.301280 4.576221 6.597082 4.571639 3.847814 9 C 2.110278 3.853391 5.408381 3.845138 2.929197 10 P 2.533187 4.007691 4.240321 5.780679 3.169427 11 P 2.534602 5.783987 4.187849 4.048036 4.591024 12 Cl 4.443190 6.383244 5.567414 7.592454 5.527101 13 Cl 4.179967 4.190785 4.233528 7.095255 3.878358 14 Cl 4.188735 4.453595 6.467768 7.103544 4.063883 15 Cl 4.162256 7.070078 4.069956 4.277166 5.962256 16 Cl 4.441899 7.577639 5.506919 6.421127 6.412398 17 Cl 4.211487 7.162475 6.397232 4.477856 6.044767 6 7 8 9 10 6 C 0.000000 7 C 2.925799 0.000000 8 O 5.408805 3.838257 0.000000 9 C 4.218983 2.917146 1.191584 0.000000 10 P 3.340926 4.589046 4.190812 3.308630 0.000000 11 P 3.303347 3.192456 4.227864 3.333936 3.810179 12 Cl 4.911224 6.421491 5.691660 5.009495 2.381794 13 Cl 3.888804 5.991780 6.293583 5.391505 2.425588 14 Cl 5.515945 5.995490 3.993659 3.734755 2.428394 15 Cl 3.775979 3.923239 6.356258 5.427555 5.736702 16 Cl 4.870041 5.545683 5.735870 5.038021 4.430562 17 Cl 5.474373 4.074917 4.120880 3.823103 5.670651 11 12 13 14 15 11 P 0.000000 12 Cl 4.428663 0.000000 13 Cl 5.767898 3.622511 0.000000 14 Cl 5.640195 3.605092 3.621118 0.000000 15 Cl 2.430664 6.248448 7.137260 7.855038 0.000000 16 Cl 2.378370 3.663160 6.271364 6.167594 3.600113 17 Cl 2.423824 6.179091 7.896661 6.849700 3.629091 16 17 16 Cl 0.000000 17 Cl 3.611223 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 -0.001687 -0.982807 0.003513 2 8 0 -2.287825 -3.297141 -0.036445 3 8 0 0.084172 -1.128251 -3.292826 4 8 0 2.228609 -3.351175 0.060851 5 6 0 -1.451406 -2.445292 -0.023012 6 6 0 0.049290 -1.040164 -2.104916 7 6 0 1.421926 -2.471229 0.046415 8 8 0 -0.069118 -1.089994 3.302363 9 6 0 -0.040289 -1.021891 2.113076 10 15 0 -1.902180 0.691911 -0.018420 11 15 0 1.907860 0.683850 0.013007 12 17 0 -1.820153 3.067589 -0.167994 13 17 0 -3.577516 0.312313 -1.730912 14 17 0 -3.413778 0.563228 1.877789 15 17 0 3.559730 0.298784 -1.728021 16 17 0 1.842980 3.054136 -0.171866 17 17 0 3.435904 0.553680 1.889989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2211712 0.1532586 0.1346154 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.9951376414 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5038. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.523331691 A.U. after 13 cycles Convg = 0.7577D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5038. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000947745 -0.001426906 -0.002527301 2 8 0.000253616 0.000578580 0.001329429 3 8 0.000963440 0.000732812 -0.000570689 4 8 -0.000660802 0.000622260 0.001075445 5 6 -0.000400406 -0.000321696 -0.000967140 6 6 -0.000801642 -0.001200003 0.000718211 7 6 0.001176753 -0.000310286 -0.001047248 8 8 -0.001095045 -0.000610367 0.000378836 9 6 0.001377062 0.000600615 -0.000656828 10 15 0.002325516 -0.001752623 0.003440800 11 15 -0.002355404 0.004448016 0.001556375 12 17 0.000567393 -0.000507390 -0.000555491 13 17 -0.002498323 -0.000245557 -0.000377207 14 17 0.000440082 0.002531847 -0.001339822 15 17 -0.000326361 -0.002915432 0.000992296 16 17 -0.000357886 -0.000403789 -0.001244055 17 17 0.002339754 0.000179920 -0.000205611 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448016 RMS 0.001447258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003080646 RMS 0.000875097 Search for a local minimum. Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 Trust test= 1.51D+00 RLast= 2.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00291 0.00307 0.01054 0.02990 0.03208 Eigenvalues --- 0.05898 0.06693 0.07738 0.08860 0.10097 Eigenvalues --- 0.11114 0.13237 0.14125 0.14397 0.14677 Eigenvalues --- 0.15466 0.16419 0.18574 0.18587 0.18719 Eigenvalues --- 0.19004 0.21131 0.21401 0.21815 0.22814 Eigenvalues --- 0.24925 0.24980 0.25000 0.25000 0.25001 Eigenvalues --- 0.25002 0.25011 0.25031 0.25076 0.25289 Eigenvalues --- 0.27867 0.29741 0.30279 0.30383 0.30392 Eigenvalues --- 0.31642 1.29896 1.29896 1.29900 1.53660 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55225188D-04. Quartic linear search produced a step of 0.79018. Iteration 1 RMS(Cart)= 0.03326859 RMS(Int)= 0.00055609 Iteration 2 RMS(Cart)= 0.00059856 RMS(Int)= 0.00033373 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00033373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89176 0.00019 -0.00401 0.00160 -0.00241 3.88935 R2 3.98699 -0.00025 0.00017 -0.00102 -0.00085 3.98614 R3 3.89298 -0.00001 -0.00482 0.00044 -0.00438 3.88860 R4 3.98785 -0.00028 -0.00063 -0.00096 -0.00159 3.98626 R5 4.78703 -0.00080 0.01204 -0.00031 0.01175 4.79878 R6 4.78970 -0.00100 0.00764 -0.00247 0.00516 4.79487 R7 2.25616 0.00118 0.00026 0.00034 0.00060 2.25676 R8 2.25195 0.00131 0.00009 0.00052 0.00061 2.25257 R9 2.25603 0.00128 0.00029 0.00046 0.00075 2.25678 R10 2.25177 0.00127 0.00011 0.00048 0.00060 2.25237 R11 4.50094 0.00071 0.00510 0.00719 0.01235 4.51329 R12 4.58370 -0.00253 -0.00601 -0.00663 -0.01264 4.57105 R13 4.58900 -0.00290 -0.00522 -0.00637 -0.01159 4.57740 R14 4.59329 -0.00308 -0.00394 -0.00717 -0.01111 4.58218 R15 4.49447 0.00134 0.00346 0.00838 0.01179 4.50625 R16 4.58036 -0.00236 -0.00685 -0.00666 -0.01351 4.56686 R17 6.92237 0.00101 0.17466 0.02612 0.20077 7.12314 A1 1.55563 -0.00014 -0.00096 0.00033 -0.00055 1.55508 A2 1.54444 -0.00186 0.00150 -0.00805 -0.00648 1.53796 A3 1.55764 0.00011 0.00136 0.00084 0.00211 1.55975 A4 1.51201 -0.00004 -0.00546 -0.00434 -0.00959 1.50242 A5 1.55527 0.00011 0.00244 0.00049 0.00294 1.55821 A6 1.59825 -0.00048 0.00184 -0.00158 -0.00024 1.59800 A7 1.57421 0.00023 0.00121 0.00056 0.00231 1.57653 A8 1.54924 0.00024 -0.00274 0.00091 -0.00184 1.54740 A9 1.52517 0.00008 -0.00659 -0.00130 -0.00782 1.51734 A10 1.57797 0.00008 -0.00163 -0.00008 -0.00117 1.57680 A11 1.59301 -0.00025 -0.00183 -0.00197 -0.00431 1.58870 A12 1.70170 0.00182 0.01059 0.01367 0.02389 1.72559 A13 2.25767 -0.00113 0.01172 -0.00776 0.00352 2.26119 A14 2.00516 0.00037 0.00419 -0.00318 0.00122 2.00638 A15 2.00999 0.00043 -0.00205 -0.00043 -0.00263 2.00736 A16 1.70676 0.00035 -0.00542 0.00410 -0.00155 1.70522 A17 1.69444 0.00043 0.00030 0.00774 0.00847 1.70291 A18 1.68410 -0.00029 -0.01668 0.00345 -0.01329 1.67080 A19 1.98794 0.00063 0.00214 0.00210 0.00414 1.99207 A20 2.25814 -0.00142 0.00725 -0.00887 -0.00212 2.25602 A21 2.02923 0.00004 0.00421 -0.00439 0.00010 2.02933 A22 1.69184 0.00052 -0.00056 0.00846 0.00836 1.70019 A23 1.68880 -0.00034 -0.01357 0.00210 -0.01151 1.67729 A24 1.70209 0.00083 -0.00587 0.00461 -0.00142 1.70067 A25 1.60164 0.00028 -0.01777 0.00082 -0.01736 1.58428 A26 1.60166 0.00046 -0.00965 0.00247 -0.00800 1.59366 A27 3.14636 0.00197 -0.00426 0.00583 0.00157 3.14793 A28 3.17595 -0.00054 0.00488 -0.00176 0.00312 3.17907 A29 3.16274 0.00094 0.00113 0.00282 0.00396 3.16670 A30 3.17120 -0.00061 -0.00013 -0.00165 -0.00178 3.16942 A31 3.21341 0.00178 0.00512 0.00938 0.01436 3.22777 A32 3.10523 0.00040 -0.00035 0.00160 0.00123 3.10646 A33 3.12833 0.00033 -0.00443 0.00093 -0.00301 3.12532 A34 3.14359 -0.00016 -0.00363 -0.00117 -0.00481 3.13879 A35 3.18472 -0.00022 0.00203 -0.00055 0.00148 3.18620 A36 3.15271 -0.00072 -0.00340 -0.00316 -0.00655 3.14615 A37 3.17567 0.00030 0.00424 0.00129 0.00553 3.18119 D1 -3.05501 0.00001 0.01911 0.00155 0.02095 -3.03406 D2 -0.87321 -0.00019 0.02844 -0.00444 0.02393 -0.84928 D3 1.06119 -0.00003 0.00826 -0.00242 0.00583 1.06702 D4 -1.50103 -0.00010 0.01790 0.00185 0.02014 -1.48089 D5 0.68077 -0.00030 0.02722 -0.00414 0.02313 0.70390 D6 2.61517 -0.00014 0.00705 -0.00212 0.00502 2.62019 D7 1.67097 -0.00010 0.01770 0.00074 0.01883 1.68981 D8 -2.43041 -0.00030 0.02703 -0.00525 0.02181 -2.40859 D9 -0.49601 -0.00014 0.00685 -0.00324 0.00371 -0.49230 D10 0.07682 0.00012 0.01964 0.00260 0.02313 0.09995 D11 2.25863 -0.00008 0.02896 -0.00339 0.02611 2.28474 D12 -2.09016 0.00008 0.00879 -0.00138 0.00801 -2.08215 D13 -0.63152 -0.00037 0.01438 -0.00254 0.01195 -0.61958 D14 1.50335 -0.00020 0.02356 0.00489 0.02889 1.53224 D15 -2.57305 -0.00040 0.02770 -0.00380 0.02394 -2.54911 D16 0.92357 -0.00027 0.01675 -0.00208 0.01473 0.93831 D17 3.05844 -0.00010 0.02593 0.00535 0.03168 3.09012 D18 -1.01795 -0.00030 0.03006 -0.00334 0.02673 -0.99123 D19 2.47177 -0.00002 0.01392 -0.00110 0.01295 2.48471 D20 -1.67655 0.00015 0.02311 0.00633 0.02989 -1.64666 D21 0.53024 -0.00005 0.02724 -0.00237 0.02494 0.55518 D22 -2.23046 0.00006 0.01231 -0.00112 0.01165 -2.21880 D23 -0.09559 0.00024 0.02149 0.00631 0.02860 -0.06699 D24 2.11120 0.00004 0.02562 -0.00238 0.02365 2.13485 D25 -0.04128 -0.00019 -0.03434 -0.00568 -0.03955 -0.08083 D26 -2.33491 -0.00016 -0.04484 0.00139 -0.04280 -2.37771 D27 2.24510 0.00002 -0.02708 -0.00392 -0.03031 2.21479 D28 0.07238 -0.00038 -0.03624 -0.00901 -0.04475 0.02764 D29 2.32200 0.00003 -0.02779 -0.00331 -0.03044 2.29156 D30 -2.25428 -0.00013 -0.04255 0.00075 -0.04113 -2.29540 D31 -0.01504 0.00025 0.03432 0.00695 0.04078 0.02573 Item Value Threshold Converged? Maximum Force 0.003081 0.002500 NO RMS Force 0.000875 0.001667 YES Maximum Displacement 0.142350 0.010000 NO RMS Displacement 0.033370 0.006667 NO Predicted change in Energy=-2.004380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.388420 2.320395 2.159199 2 8 0 2.117124 1.928742 4.886117 3 8 0 2.616500 4.547357 1.174764 4 8 0 -1.196582 4.717805 3.680406 5 6 0 1.483616 2.067850 3.883372 6 6 0 1.816595 3.724542 1.497266 7 6 0 -0.626765 3.838709 3.107085 8 8 0 -1.854249 0.219005 3.363044 9 6 0 -1.047440 0.964457 2.900455 10 15 0 1.747587 0.391661 1.220455 11 15 0 -1.053217 2.807741 0.128870 12 17 0 1.787313 -0.505830 -0.992472 13 17 0 4.138337 0.578310 1.537536 14 17 0 1.508689 -1.704450 2.410657 15 17 0 -1.009724 5.124636 -0.585048 16 17 0 -0.991122 1.816524 -2.039075 17 17 0 -3.443951 2.685921 0.460339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.252367 0.000000 3 O 3.300426 4.569537 0.000000 4 O 3.251750 4.495916 4.565839 0.000000 5 C 2.058155 1.194229 3.842908 3.774509 0.000000 6 C 2.109376 3.847016 1.192007 3.851222 2.923869 7 C 2.057757 3.787065 3.841199 1.194236 2.862214 8 O 3.300704 4.584185 6.596271 4.557679 3.851014 9 C 2.109437 3.858388 5.407369 3.836429 2.930843 10 P 2.539407 3.992023 4.245810 5.782302 3.157596 11 P 2.537333 5.784038 4.193684 4.035135 4.591214 12 Cl 4.458416 6.371320 5.560500 7.617466 5.521767 13 Cl 4.181292 4.137869 4.266255 7.084397 3.843074 14 Cl 4.185405 4.438263 6.468367 7.083510 4.049662 15 Cl 4.165269 7.065731 4.071816 4.288884 5.960491 16 Cl 4.447755 7.591579 5.549878 6.416550 6.423618 17 Cl 4.207945 7.147474 6.380001 4.421318 6.031590 6 7 8 9 10 6 C 0.000000 7 C 2.928235 0.000000 8 O 5.407866 3.830729 0.000000 9 C 4.217785 2.912214 1.191901 0.000000 10 P 3.345068 4.591194 4.194487 3.310993 0.000000 11 P 3.308905 3.180334 4.219370 3.328575 3.856618 12 Cl 4.908737 6.442760 5.723362 5.035121 2.388329 13 Cl 3.910357 5.983301 6.274764 5.375774 2.418897 14 Cl 5.513896 5.980952 3.989496 3.727836 2.422258 15 Cl 3.779466 3.928372 6.353413 5.427453 5.767465 16 Cl 4.901991 5.541205 5.699118 5.012799 4.489465 17 Cl 5.461437 4.033698 4.127774 3.828952 5.726559 11 12 13 14 15 11 P 0.000000 12 Cl 4.506192 0.000000 13 Cl 5.822967 3.619892 0.000000 14 Cl 5.668314 3.618785 3.590039 0.000000 15 Cl 2.424783 6.300123 7.188670 7.871027 0.000000 16 Cl 2.384607 3.769404 6.374690 6.200518 3.613606 17 Cl 2.416676 6.297941 7.943140 6.899836 3.600782 16 17 16 Cl 0.000000 17 Cl 3.608226 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 0.000731 -0.963938 0.000104 2 8 0 -2.276899 -3.285342 -0.037014 3 8 0 0.079023 -1.115137 -3.295927 4 8 0 2.217437 -3.342069 0.067829 5 6 0 -1.444028 -2.429612 -0.021723 6 6 0 0.045116 -1.022849 -2.107982 7 6 0 1.417272 -2.455815 0.045702 8 8 0 -0.050982 -1.064548 3.298869 9 6 0 -0.030535 -0.997235 2.109046 10 15 0 -1.925171 0.691108 -0.017575 11 15 0 1.931344 0.682485 0.009288 12 17 0 -1.883282 3.071530 -0.207183 13 17 0 -3.623613 0.262873 -1.685800 14 17 0 -3.415339 0.548874 1.886763 15 17 0 3.564708 0.305066 -1.742639 16 17 0 1.885122 3.063094 -0.120783 17 17 0 3.484235 0.499820 1.851972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2229516 0.1516702 0.1335028 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.7468647496 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.523629490 A.U. after 13 cycles Convg = 0.7637D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000738206 -0.001802175 -0.002532751 2 8 -0.000205015 0.000653052 0.000910926 3 8 0.000630649 0.000233873 -0.000494882 4 8 -0.000257664 0.000206912 0.000733779 5 6 0.000205999 -0.000433366 -0.000424041 6 6 -0.000529499 -0.000506483 0.000638287 7 6 0.000645952 0.000340161 -0.000561805 8 8 -0.000620558 -0.000349201 0.000104187 9 6 0.000789752 0.000304677 -0.000232926 10 15 0.001134059 -0.000959390 0.002238021 11 15 -0.000972808 0.003105928 0.000973048 12 17 0.000183075 -0.000075151 0.000124785 13 17 -0.001459376 0.000265771 -0.000459728 14 17 -0.000012584 0.001582160 -0.001124074 15 17 0.000026087 -0.002127145 0.000561839 16 17 -0.000088047 -0.000216060 -0.000551498 17 17 0.001268183 -0.000223564 0.000096833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105928 RMS 0.000972146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002211237 RMS 0.000645295 Search for a local minimum. Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 Trust test= 1.49D+00 RLast= 2.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00266 0.00303 0.00989 0.02926 0.03169 Eigenvalues --- 0.05906 0.06782 0.07792 0.09044 0.10017 Eigenvalues --- 0.10726 0.13035 0.14105 0.14389 0.14778 Eigenvalues --- 0.15580 0.16483 0.18574 0.18587 0.18724 Eigenvalues --- 0.18993 0.20321 0.21308 0.21447 0.22416 Eigenvalues --- 0.24923 0.24984 0.25000 0.25000 0.25001 Eigenvalues --- 0.25001 0.25010 0.25050 0.25077 0.25341 Eigenvalues --- 0.28258 0.28285 0.30241 0.30374 0.30388 Eigenvalues --- 0.30675 1.29895 1.29897 1.29900 1.52917 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40074373D-04. Quartic linear search produced a step of 0.48645. Iteration 1 RMS(Cart)= 0.01659155 RMS(Int)= 0.00015649 Iteration 2 RMS(Cart)= 0.00015128 RMS(Int)= 0.00011642 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88935 0.00038 -0.00117 0.00145 0.00027 3.88962 R2 3.98614 -0.00016 -0.00041 -0.00024 -0.00065 3.98549 R3 3.88860 0.00029 -0.00213 0.00148 -0.00065 3.88795 R4 3.98626 -0.00013 -0.00077 -0.00006 -0.00083 3.98542 R5 4.79878 -0.00126 0.00572 -0.00642 -0.00070 4.79809 R6 4.79487 -0.00117 0.00251 -0.00582 -0.00331 4.79155 R7 2.25676 0.00058 0.00029 0.00004 0.00033 2.25710 R8 2.25257 0.00072 0.00030 0.00013 0.00042 2.25299 R9 2.25678 0.00063 0.00037 0.00005 0.00041 2.25719 R10 2.25237 0.00068 0.00029 0.00012 0.00041 2.25278 R11 4.51329 -0.00008 0.00601 -0.00093 0.00510 4.51839 R12 4.57105 -0.00148 -0.00615 -0.00427 -0.01042 4.56064 R13 4.57740 -0.00192 -0.00564 -0.00598 -0.01162 4.56579 R14 4.58218 -0.00220 -0.00541 -0.00690 -0.01231 4.56987 R15 4.50625 0.00059 0.00573 0.00093 0.00665 4.51291 R16 4.56686 -0.00123 -0.00657 -0.00328 -0.00985 4.55701 R17 7.12314 0.00036 0.09767 -0.00712 0.09054 7.21368 A1 1.55508 -0.00008 -0.00027 0.00069 0.00045 1.55553 A2 1.53796 -0.00171 -0.00315 -0.00548 -0.00860 1.52936 A3 1.55975 0.00005 0.00103 0.00002 0.00102 1.56078 A4 1.50242 0.00054 -0.00466 0.00309 -0.00149 1.50093 A5 1.55821 0.00001 0.00143 -0.00003 0.00141 1.55962 A6 1.59800 -0.00048 -0.00012 -0.00378 -0.00409 1.59391 A7 1.57653 0.00019 0.00112 0.00147 0.00281 1.57933 A8 1.54740 0.00028 -0.00089 0.00220 0.00130 1.54870 A9 1.51734 0.00030 -0.00381 0.00016 -0.00362 1.51373 A10 1.57680 0.00016 -0.00057 0.00164 0.00128 1.57809 A11 1.58870 -0.00018 -0.00210 -0.00219 -0.00445 1.58425 A12 1.72559 0.00086 0.01162 0.00216 0.01365 1.73924 A13 2.26119 -0.00039 0.00171 -0.00153 0.00003 2.26122 A14 2.00638 -0.00032 0.00059 -0.00119 -0.00051 2.00587 A15 2.00736 0.00034 -0.00128 0.00424 0.00291 2.01027 A16 1.70522 0.00032 -0.00075 -0.00308 -0.00389 1.70133 A17 1.70291 -0.00011 0.00412 -0.00156 0.00271 1.70562 A18 1.67080 0.00040 -0.00647 0.00425 -0.00224 1.66857 A19 1.99207 0.00041 0.00201 0.00421 0.00618 1.99826 A20 2.25602 -0.00057 -0.00103 -0.00145 -0.00268 2.25334 A21 2.02933 -0.00061 0.00005 -0.00254 -0.00238 2.02695 A22 1.70019 0.00004 0.00407 -0.00044 0.00380 1.70399 A23 1.67729 0.00029 -0.00560 0.00232 -0.00329 1.67400 A24 1.70067 0.00074 -0.00069 -0.00117 -0.00192 1.69874 A25 1.58428 0.00006 -0.00845 0.00088 -0.00774 1.57654 A26 1.59366 0.00004 -0.00389 0.00013 -0.00408 1.58958 A27 3.14793 0.00221 0.00076 0.00880 0.00956 3.15749 A28 3.17907 -0.00085 0.00152 -0.00336 -0.00184 3.17722 A29 3.16670 0.00095 0.00192 0.00429 0.00621 3.17291 A30 3.16942 -0.00054 -0.00086 -0.00189 -0.00276 3.16666 A31 3.22777 0.00140 0.00698 0.00534 0.01227 3.24004 A32 3.10646 0.00034 0.00060 0.00229 0.00288 3.10934 A33 3.12532 0.00045 -0.00146 0.00386 0.00258 3.12790 A34 3.13879 0.00006 -0.00234 0.00039 -0.00195 3.13684 A35 3.18620 -0.00029 0.00072 -0.00114 -0.00042 3.18578 A36 3.14615 -0.00051 -0.00319 -0.00168 -0.00487 3.14129 A37 3.18119 0.00006 0.00269 0.00003 0.00272 3.18391 D1 -3.03406 -0.00003 0.01019 -0.00439 0.00590 -3.02816 D2 -0.84928 -0.00036 0.01164 -0.01308 -0.00147 -0.85074 D3 1.06702 0.00017 0.00284 -0.00559 -0.00276 1.06426 D4 -1.48089 -0.00006 0.00980 -0.00334 0.00660 -1.47429 D5 0.70390 -0.00039 0.01125 -0.01204 -0.00077 0.70313 D6 2.62019 0.00013 0.00244 -0.00455 -0.00206 2.61813 D7 1.68981 -0.00007 0.00916 -0.00432 0.00497 1.69478 D8 -2.40859 -0.00040 0.01061 -0.01302 -0.00239 -2.41099 D9 -0.49230 0.00013 0.00180 -0.00553 -0.00368 -0.49598 D10 0.09995 0.00008 0.01125 -0.00238 0.00914 0.10909 D11 2.28474 -0.00025 0.01270 -0.01108 0.00177 2.28651 D12 -2.08215 0.00027 0.00390 -0.00359 0.00048 -2.08166 D13 -0.61958 -0.00016 0.00581 -0.00438 0.00148 -0.61809 D14 1.53224 -0.00019 0.01405 -0.00131 0.01289 1.54512 D15 -2.54911 -0.00041 0.01165 -0.00863 0.00305 -2.54606 D16 0.93831 -0.00016 0.00717 -0.00448 0.00271 0.94102 D17 3.09012 -0.00019 0.01541 -0.00142 0.01412 3.10424 D18 -0.99123 -0.00041 0.01300 -0.00873 0.00428 -0.98695 D19 2.48471 0.00014 0.00630 -0.00216 0.00420 2.48891 D20 -1.64666 0.00011 0.01454 0.00091 0.01561 -1.63105 D21 0.55518 -0.00011 0.01213 -0.00641 0.00577 0.56095 D22 -2.21880 0.00029 0.00567 -0.00080 0.00501 -2.21379 D23 -0.06699 0.00025 0.01391 0.00227 0.01642 -0.05057 D24 2.13485 0.00003 0.01150 -0.00505 0.00658 2.14143 D25 -0.08083 -0.00018 -0.01924 0.00163 -0.01744 -0.09827 D26 -2.37771 0.00030 -0.02082 0.00869 -0.01192 -2.38963 D27 2.21479 -0.00014 -0.01474 0.00505 -0.00946 2.20533 D28 0.02764 -0.00035 -0.02177 -0.00152 -0.02305 0.00459 D29 2.29156 -0.00016 -0.01481 0.00325 -0.01131 2.28026 D30 -2.29540 0.00025 -0.02001 0.00537 -0.01439 -2.30979 D31 0.02573 0.00026 0.01984 -0.00003 0.01977 0.04551 Item Value Threshold Converged? Maximum Force 0.002211 0.002500 YES RMS Force 0.000645 0.001667 YES Maximum Displacement 0.067312 0.010000 NO RMS Displacement 0.016647 0.006667 NO Predicted change in Energy=-1.052900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.388697 2.316425 2.150437 2 8 0 2.099044 1.939988 4.891319 3 8 0 2.626413 4.534076 1.167060 4 8 0 -1.185340 4.710262 3.688030 5 6 0 1.475152 2.067313 3.880801 6 6 0 1.822245 3.715285 1.490030 7 6 0 -0.620126 3.835043 3.103865 8 8 0 -1.863747 0.219106 3.342475 9 6 0 -1.051385 0.961876 2.884754 10 15 0 1.757103 0.388497 1.224544 11 15 0 -1.061361 2.816649 0.131458 12 17 0 1.820467 -0.507844 -0.991210 13 17 0 4.140122 0.582475 1.553205 14 17 0 1.524357 -1.701695 2.413879 15 17 0 -1.019059 5.125694 -0.585871 16 17 0 -1.026741 1.811030 -2.034340 17 17 0 -3.444711 2.709193 0.482535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.252603 0.000000 3 O 3.300361 4.569192 0.000000 4 O 3.251498 4.462006 4.573379 0.000000 5 C 2.058300 1.194404 3.843789 3.755070 0.000000 6 C 2.109030 3.846695 1.192231 3.855742 2.924392 7 C 2.057414 3.765649 3.844461 1.194455 2.849331 8 O 3.300485 4.589561 6.596433 4.555230 3.854077 9 C 2.108995 3.861115 5.407151 3.835830 2.932147 10 P 2.539039 3.996159 4.236134 5.779653 3.154936 11 P 2.535580 5.780395 4.197821 4.031172 4.588352 12 Cl 4.460539 6.377588 5.543342 7.626191 5.521519 13 Cl 4.175699 4.141478 4.249185 7.068002 3.837253 14 Cl 4.183828 4.441827 6.453986 7.076659 4.044713 15 Cl 4.166671 7.061933 4.088062 4.297263 5.960364 16 Cl 4.446487 7.599468 5.568616 6.416870 6.427600 17 Cl 4.198950 7.124765 6.376309 4.402753 6.013757 6 7 8 9 10 6 C 0.000000 7 C 2.929843 0.000000 8 O 5.407527 3.831256 0.000000 9 C 4.217139 2.913602 1.192119 0.000000 10 P 3.338001 4.589308 4.198199 3.312501 0.000000 11 P 3.311864 3.172856 4.207336 3.319778 3.877434 12 Cl 4.898100 6.448783 5.734345 5.042887 2.391027 13 Cl 3.897570 5.970235 6.275345 5.372961 2.413385 14 Cl 5.503264 5.977487 4.003875 3.735074 2.416111 15 Cl 3.790992 3.929260 6.341924 5.420670 5.781497 16 Cl 4.915699 5.537429 5.669650 4.991909 4.515940 17 Cl 5.456014 4.014622 4.108435 3.814680 5.744134 11 12 13 14 15 11 P 0.000000 12 Cl 4.540658 0.000000 13 Cl 5.836808 3.611598 0.000000 14 Cl 5.684261 3.620441 3.577767 0.000000 15 Cl 2.418272 6.321705 7.199558 7.879131 0.000000 16 Cl 2.388127 3.817315 6.409080 6.215625 3.617336 17 Cl 2.411464 6.343765 7.949777 6.919369 3.586747 16 17 16 Cl 0.000000 17 Cl 3.603877 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 0.002054 -0.953165 -0.001464 2 8 0 -2.253307 -3.296707 -0.025709 3 8 0 0.055140 -1.096940 -3.298264 4 8 0 2.207745 -3.341466 0.054971 5 6 0 -1.433833 -2.427843 -0.014003 6 6 0 0.031011 -1.008372 -2.109572 7 6 0 1.415019 -2.448228 0.034097 8 8 0 -0.024192 -1.049205 3.297519 9 6 0 -0.015382 -0.983608 2.107239 10 15 0 -1.936247 0.686832 -0.012329 11 15 0 1.941148 0.680558 0.004035 12 17 0 -1.914258 3.068994 -0.216851 13 17 0 -3.633351 0.244846 -1.670314 14 17 0 -3.419566 0.537803 1.889025 15 17 0 3.565432 0.314509 -1.749746 16 17 0 1.901069 3.066346 -0.093725 17 17 0 3.499277 0.473675 1.832857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2237365 0.1512167 0.1332101 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.9517531331 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.523787463 A.U. after 13 cycles Convg = 0.6859D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000465724 -0.001460399 -0.001724543 2 8 -0.000362869 0.000516181 0.000501637 3 8 0.000312722 -0.000066366 -0.000370776 4 8 -0.000008671 -0.000008596 0.000388370 5 6 0.000381858 -0.000351699 -0.000131613 6 6 -0.000262453 -0.000081114 0.000465030 7 6 0.000277591 0.000487112 -0.000218634 8 8 -0.000235647 -0.000170759 -0.000060776 9 6 0.000344802 0.000114643 0.000028675 10 15 0.000439132 -0.000393727 0.001157380 11 15 -0.000206895 0.001798767 0.000433982 12 17 -0.000042759 0.000042447 0.000244383 13 17 -0.000549067 0.000463164 -0.000291057 14 17 -0.000246964 0.000707093 -0.000663488 15 17 0.000203511 -0.001182937 0.000232065 16 17 0.000047381 -0.000092289 -0.000278055 17 17 0.000374052 -0.000321520 0.000287420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798767 RMS 0.000564540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001763051 RMS 0.000450882 Search for a local minimum. Step number 20 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 Trust test= 1.50D+00 RLast= 1.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00282 0.00330 0.00940 0.02751 0.03166 Eigenvalues --- 0.05891 0.06219 0.07727 0.09199 0.09411 Eigenvalues --- 0.10373 0.12623 0.13781 0.14383 0.14866 Eigenvalues --- 0.15165 0.16447 0.17424 0.18574 0.18591 Eigenvalues --- 0.18763 0.19085 0.21292 0.21375 0.22444 Eigenvalues --- 0.24899 0.24987 0.25000 0.25000 0.25001 Eigenvalues --- 0.25001 0.25008 0.25047 0.25076 0.25623 Eigenvalues --- 0.26166 0.28658 0.30172 0.30360 0.30388 Eigenvalues --- 0.30507 1.29895 1.29897 1.29898 1.52885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.64508723D-05. Quartic linear search produced a step of 0.81459. Iteration 1 RMS(Cart)= 0.01579612 RMS(Int)= 0.00008551 Iteration 2 RMS(Cart)= 0.00009692 RMS(Int)= 0.00004088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88962 0.00030 0.00022 0.00106 0.00128 3.89091 R2 3.98549 -0.00009 -0.00053 -0.00026 -0.00079 3.98470 R3 3.88795 0.00030 -0.00053 0.00151 0.00098 3.88893 R4 3.98542 -0.00005 -0.00068 0.00005 -0.00063 3.98479 R5 4.79809 -0.00106 -0.00057 -0.00580 -0.00636 4.79173 R6 4.79155 -0.00082 -0.00270 -0.00368 -0.00638 4.78518 R7 2.25710 0.00018 0.00027 -0.00004 0.00023 2.25732 R8 2.25299 0.00026 0.00035 0.00000 0.00035 2.25334 R9 2.25719 0.00019 0.00034 -0.00006 0.00027 2.25747 R10 2.25278 0.00024 0.00034 0.00001 0.00034 2.25312 R11 4.51839 -0.00022 0.00415 -0.00076 0.00340 4.52179 R12 4.56064 -0.00054 -0.00849 0.00004 -0.00845 4.55219 R13 4.56579 -0.00092 -0.00946 -0.00124 -0.01070 4.55509 R14 4.56987 -0.00119 -0.01002 -0.00232 -0.01234 4.55753 R15 4.51291 0.00027 0.00542 0.00059 0.00600 4.51891 R16 4.55701 -0.00031 -0.00802 0.00092 -0.00710 4.54991 R17 7.21368 0.00009 0.07375 -0.04399 0.02975 7.24343 A1 1.55553 -0.00001 0.00037 0.00098 0.00137 1.55690 A2 1.52936 -0.00125 -0.00701 -0.00359 -0.01059 1.51877 A3 1.56078 -0.00001 0.00083 -0.00038 0.00045 1.56123 A4 1.50093 0.00061 -0.00122 0.00319 0.00199 1.50292 A5 1.55962 -0.00003 0.00115 -0.00043 0.00074 1.56036 A6 1.59391 -0.00039 -0.00333 -0.00300 -0.00641 1.58750 A7 1.57933 0.00011 0.00228 0.00003 0.00243 1.58176 A8 1.54870 0.00027 0.00106 0.00241 0.00347 1.55217 A9 1.51373 0.00029 -0.00295 0.00109 -0.00185 1.51188 A10 1.57809 0.00013 0.00105 0.00109 0.00223 1.58032 A11 1.58425 -0.00009 -0.00362 -0.00051 -0.00419 1.58006 A12 1.73924 0.00035 0.01112 -0.00072 0.01039 1.74963 A13 2.26122 -0.00011 0.00003 -0.00386 -0.00389 2.25733 A14 2.00587 -0.00063 -0.00042 -0.00239 -0.00282 2.00305 A15 2.01027 0.00015 0.00237 0.00254 0.00491 2.01518 A16 1.70133 0.00040 -0.00316 0.00066 -0.00256 1.69877 A17 1.70562 -0.00019 0.00220 -0.00112 0.00113 1.70674 A18 1.66857 0.00065 -0.00182 0.00729 0.00547 1.67403 A19 1.99826 0.00016 0.00504 0.00144 0.00647 2.00473 A20 2.25334 -0.00014 -0.00219 -0.00251 -0.00477 2.24856 A21 2.02695 -0.00083 -0.00194 -0.00288 -0.00481 2.02214 A22 1.70399 -0.00010 0.00310 -0.00071 0.00245 1.70644 A23 1.67400 0.00055 -0.00268 0.00533 0.00266 1.67667 A24 1.69874 0.00065 -0.00157 0.00169 0.00004 1.69878 A25 1.57654 0.00002 -0.00631 0.00529 -0.00107 1.57546 A26 1.58958 -0.00012 -0.00332 0.00265 -0.00078 1.58881 A27 3.15749 0.00176 0.00779 0.00654 0.01433 3.17182 A28 3.17722 -0.00081 -0.00150 -0.00350 -0.00500 3.17223 A29 3.17291 0.00070 0.00506 0.00247 0.00753 3.18044 A30 3.16666 -0.00036 -0.00225 -0.00101 -0.00326 3.16340 A31 3.24004 0.00096 0.00999 0.00251 0.01248 3.25252 A32 3.10934 0.00027 0.00234 0.00205 0.00437 3.11371 A33 3.12790 0.00041 0.00210 0.00355 0.00573 3.13363 A34 3.13684 0.00016 -0.00159 0.00128 -0.00031 3.13653 A35 3.18578 -0.00030 -0.00034 -0.00159 -0.00193 3.18385 A36 3.14129 -0.00026 -0.00396 0.00008 -0.00389 3.13740 A37 3.18391 -0.00012 0.00221 -0.00150 0.00071 3.18462 D1 -3.02816 -0.00005 0.00481 -0.00865 -0.00381 -3.03198 D2 -0.85074 -0.00032 -0.00120 -0.01508 -0.01627 -0.86702 D3 1.06426 0.00020 -0.00225 -0.00561 -0.00785 1.05641 D4 -1.47429 -0.00002 0.00537 -0.00738 -0.00195 -1.47625 D5 0.70313 -0.00030 -0.00063 -0.01381 -0.01442 0.68871 D6 2.61813 0.00022 -0.00168 -0.00434 -0.00599 2.61214 D7 1.69478 -0.00004 0.00405 -0.00822 -0.00413 1.69065 D8 -2.41099 -0.00031 -0.00195 -0.01465 -0.01659 -2.42758 D9 -0.49598 0.00021 -0.00300 -0.00518 -0.00817 -0.50414 D10 0.10909 0.00003 0.00745 -0.00787 -0.00038 0.10872 D11 2.28651 -0.00024 0.00145 -0.01431 -0.01284 2.27367 D12 -2.08166 0.00028 0.00039 -0.00484 -0.00442 -2.08608 D13 -0.61809 -0.00005 0.00121 -0.00710 -0.00588 -0.62397 D14 1.54512 -0.00016 0.01050 -0.00919 0.00134 1.54647 D15 -2.54606 -0.00032 0.00248 -0.01310 -0.01059 -2.55665 D16 0.94102 -0.00008 0.00221 -0.00752 -0.00530 0.93572 D17 3.10424 -0.00019 0.01150 -0.00961 0.00192 3.10616 D18 -0.98695 -0.00035 0.00349 -0.01352 -0.01001 -0.99696 D19 2.48891 0.00020 0.00342 -0.00506 -0.00160 2.48731 D20 -1.63105 0.00008 0.01271 -0.00715 0.00562 -1.62543 D21 0.56095 -0.00007 0.00470 -0.01105 -0.00631 0.55463 D22 -2.21379 0.00032 0.00408 -0.00405 0.00006 -2.21373 D23 -0.05057 0.00021 0.01337 -0.00615 0.00728 -0.04329 D24 2.14143 0.00005 0.00536 -0.01005 -0.00465 2.13678 D25 -0.09827 -0.00012 -0.01421 0.01148 -0.00268 -0.10094 D26 -2.38963 0.00049 -0.00971 0.01793 0.00827 -2.38136 D27 2.20533 -0.00021 -0.00771 0.01057 0.00292 2.20825 D28 0.00459 -0.00025 -0.01878 0.01046 -0.00821 -0.00362 D29 2.28026 -0.00024 -0.00921 0.00969 0.00058 2.28083 D30 -2.30979 0.00040 -0.01172 0.01528 0.00366 -2.30613 D31 0.04551 0.00018 0.01611 -0.01058 0.00553 0.05104 Item Value Threshold Converged? Maximum Force 0.001763 0.002500 YES RMS Force 0.000451 0.001667 YES Maximum Displacement 0.055384 0.010000 NO RMS Displacement 0.015811 0.006667 NO Predicted change in Energy=-8.400089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.388421 2.311801 2.144354 2 8 0 2.069736 1.954863 4.906376 3 8 0 2.643134 4.510688 1.157924 4 8 0 -1.166036 4.709643 3.696533 5 6 0 1.462162 2.066728 3.884013 6 6 0 1.830908 3.701029 1.484419 7 6 0 -0.609749 3.835648 3.101766 8 8 0 -1.877268 0.220698 3.321815 9 6 0 -1.058350 0.960697 2.870865 10 15 0 1.761753 0.386741 1.229075 11 15 0 -1.064711 2.823890 0.134817 12 17 0 1.828277 -0.509150 -0.988713 13 17 0 4.140031 0.604330 1.544223 14 17 0 1.543485 -1.698971 2.417530 15 17 0 -1.030411 5.126735 -0.580879 16 17 0 -1.038642 1.811568 -2.031483 17 17 0 -3.441610 2.706435 0.500335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.253151 0.000000 3 O 3.300285 4.572955 0.000000 4 O 3.251960 4.418457 4.581910 0.000000 5 C 2.058979 1.194523 3.846973 3.731967 0.000000 6 C 2.108610 3.849146 1.192417 3.859071 2.926596 7 C 2.057934 3.738130 3.849085 1.194600 2.834397 8 O 3.300375 4.593147 6.597005 4.560361 3.856901 9 C 2.108660 3.862200 5.407179 3.840302 2.933045 10 P 2.535672 4.009539 4.217681 5.774754 3.156075 11 P 2.532206 5.774750 4.200018 4.031396 4.584196 12 Cl 4.455004 6.393882 5.520038 7.625827 5.523825 13 Cl 4.165356 4.173024 4.201138 7.045593 3.845024 14 Cl 4.182714 4.452167 6.430840 7.074439 4.041989 15 Cl 4.166993 7.055612 4.110704 4.299839 5.959180 16 Cl 4.441212 7.603712 5.568937 6.420689 6.427459 17 Cl 4.186606 7.095984 6.380586 4.405310 5.992118 6 7 8 9 10 6 C 0.000000 7 C 2.930997 0.000000 8 O 5.407338 3.837042 0.000000 9 C 4.216570 2.918887 1.192301 0.000000 10 P 3.324829 4.585407 4.201143 3.313289 0.000000 11 P 3.312916 3.167559 4.194498 3.310210 3.889215 12 Cl 4.882827 6.446182 5.731002 5.038790 2.392828 13 Cl 3.863311 5.952123 6.286087 5.376815 2.408914 14 Cl 5.487560 5.978010 4.025470 3.748185 2.410449 15 Cl 3.805948 3.925014 6.325930 5.410286 5.791343 16 Cl 4.915888 5.534537 5.647297 4.975680 4.528088 17 Cl 5.455006 4.007743 4.072690 3.787736 5.743434 11 12 13 14 15 11 P 0.000000 12 Cl 4.554213 0.000000 13 Cl 5.831141 3.605524 0.000000 14 Cl 5.698223 3.619292 3.579093 0.000000 15 Cl 2.411741 6.332585 7.190388 7.887057 0.000000 16 Cl 2.391304 3.833057 6.407944 6.227759 3.618654 17 Cl 2.407706 6.350509 7.936613 6.923468 3.583401 16 17 16 Cl 0.000000 17 Cl 3.603491 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 0.002517 -0.945091 -0.002179 2 8 0 -2.222020 -3.318772 -0.010129 3 8 0 0.021685 -1.070593 -3.300021 4 8 0 2.196172 -3.345523 0.030174 5 6 0 -1.422026 -2.431721 -0.004232 6 6 0 0.011929 -0.991783 -2.110252 7 6 0 1.412272 -2.444210 0.015834 8 8 0 0.004945 -1.038136 3.296883 9 6 0 0.001315 -0.974797 2.106271 10 15 0 -1.943069 0.681047 -0.004519 11 15 0 1.946144 0.677986 -0.001675 12 17 0 -1.926804 3.065266 -0.206661 13 17 0 -3.622912 0.242375 -1.674418 14 17 0 -3.427329 0.523785 1.888231 15 17 0 3.566643 0.319945 -1.751613 16 17 0 1.904279 3.067517 -0.083665 17 17 0 3.495590 0.460382 1.828329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2239896 0.1512899 0.1333464 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.4083670355 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5037. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 8 forward-backward iterations SCF Done: E(RB+HF-LYP) = -617.523898571 A.U. after 14 cycles Convg = 0.2852D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5037. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000117687 -0.000697433 -0.000442625 2 8 -0.000351615 0.000271437 0.000091890 3 8 -0.000017325 -0.000258812 -0.000203492 4 8 0.000174380 -0.000136949 0.000047734 5 6 0.000348876 -0.000193883 0.000054387 6 6 0.000048829 0.000223950 0.000223098 7 6 -0.000073206 0.000408338 0.000015980 8 8 0.000117861 -0.000016596 -0.000171604 9 6 -0.000074573 -0.000041145 0.000214845 10 15 -0.000161117 0.000118128 0.000012594 11 15 0.000354928 0.000346623 -0.000082863 12 17 -0.000085970 0.000013596 0.000299689 13 17 0.000180742 0.000368889 -0.000064504 14 17 -0.000241569 -0.000048214 -0.000178768 15 17 0.000204281 -0.000260292 -0.000053921 16 17 0.000016288 0.000124842 -0.000053677 17 17 -0.000323124 -0.000222477 0.000291238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697433 RMS 0.000226736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000959927 RMS 0.000252457 Search for a local minimum. Step number 21 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 Trust test= 1.32D+00 RLast= 6.47D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00286 0.00335 0.00974 0.02684 0.03205 Eigenvalues --- 0.05249 0.05885 0.07702 0.08698 0.09326 Eigenvalues --- 0.10484 0.12312 0.13491 0.14383 0.14776 Eigenvalues --- 0.15071 0.16199 0.17145 0.18574 0.18593 Eigenvalues --- 0.18754 0.19059 0.21271 0.21292 0.22477 Eigenvalues --- 0.24641 0.24989 0.24995 0.25000 0.25000 Eigenvalues --- 0.25001 0.25003 0.25048 0.25077 0.25337 Eigenvalues --- 0.25960 0.28788 0.30124 0.30356 0.30389 Eigenvalues --- 0.30474 1.29896 1.29896 1.29900 1.53375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.52712309D-05. Quartic linear search produced a step of 0.43547. Iteration 1 RMS(Cart)= 0.00918602 RMS(Int)= 0.00003079 Iteration 2 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89091 0.00011 0.00056 0.00033 0.00089 3.89179 R2 3.98470 -0.00001 -0.00035 0.00013 -0.00022 3.98448 R3 3.88893 0.00018 0.00043 0.00091 0.00134 3.89027 R4 3.98479 0.00003 -0.00028 0.00029 0.00001 3.98480 R5 4.79173 -0.00052 -0.00277 -0.00319 -0.00596 4.78577 R6 4.78518 -0.00024 -0.00278 -0.00106 -0.00384 4.78134 R7 2.25732 -0.00013 0.00010 -0.00010 0.00000 2.25732 R8 2.25334 -0.00013 0.00015 -0.00013 0.00002 2.25336 R9 2.25747 -0.00016 0.00012 -0.00015 -0.00003 2.25744 R10 2.25312 -0.00013 0.00015 -0.00012 0.00003 2.25315 R11 4.52179 -0.00026 0.00148 -0.00194 -0.00046 4.52133 R12 4.55219 0.00021 -0.00368 0.00195 -0.00173 4.55046 R13 4.55509 -0.00003 -0.00466 0.00115 -0.00351 4.55157 R14 4.55753 -0.00023 -0.00537 0.00060 -0.00477 4.55275 R15 4.51891 -0.00003 0.00261 -0.00141 0.00120 4.52011 R16 4.54991 0.00037 -0.00309 0.00253 -0.00056 4.54935 R17 7.24343 0.00000 0.01295 -0.02477 -0.01181 7.23162 A1 1.55690 0.00005 0.00060 0.00050 0.00112 1.55802 A2 1.51877 -0.00050 -0.00461 -0.00048 -0.00509 1.51368 A3 1.56123 -0.00006 0.00020 -0.00045 -0.00026 1.56097 A4 1.50292 0.00053 0.00087 0.00279 0.00366 1.50658 A5 1.56036 -0.00003 0.00032 -0.00032 0.00000 1.56036 A6 1.58750 -0.00023 -0.00279 -0.00131 -0.00411 1.58339 A7 1.58176 0.00002 0.00106 -0.00052 0.00057 1.58233 A8 1.55217 0.00020 0.00151 0.00137 0.00288 1.55505 A9 1.51188 0.00012 -0.00081 0.00095 0.00015 1.51202 A10 1.58032 0.00006 0.00097 0.00033 0.00132 1.58163 A11 1.58006 0.00000 -0.00182 0.00060 -0.00123 1.57883 A12 1.74963 -0.00015 0.00452 -0.00326 0.00127 1.75090 A13 2.25733 0.00014 -0.00169 -0.00016 -0.00186 2.25547 A14 2.00305 -0.00055 -0.00123 -0.00103 -0.00227 2.00078 A15 2.01518 0.00006 0.00214 0.00093 0.00307 2.01825 A16 1.69877 0.00026 -0.00111 0.00056 -0.00058 1.69819 A17 1.70674 -0.00025 0.00049 -0.00270 -0.00220 1.70454 A18 1.67403 0.00048 0.00238 0.00331 0.00569 1.67972 A19 2.00473 0.00000 0.00282 -0.00047 0.00235 2.00708 A20 2.24856 0.00024 -0.00208 0.00110 -0.00099 2.24757 A21 2.02214 -0.00062 -0.00210 -0.00103 -0.00313 2.01901 A22 1.70644 -0.00023 0.00107 -0.00267 -0.00159 1.70485 A23 1.67667 0.00044 0.00116 0.00259 0.00376 1.68042 A24 1.69878 0.00030 0.00002 0.00096 0.00094 1.69973 A25 1.57546 -0.00001 -0.00047 0.00235 0.00188 1.57735 A26 1.58881 -0.00022 -0.00034 0.00035 0.00001 1.58881 A27 3.17182 0.00096 0.00624 0.00266 0.00890 3.18071 A28 3.17223 -0.00055 -0.00218 -0.00195 -0.00412 3.16811 A29 3.18044 0.00037 0.00328 0.00075 0.00402 3.18446 A30 3.16340 -0.00014 -0.00142 -0.00018 -0.00160 3.16180 A31 3.25252 0.00039 0.00544 -0.00048 0.00496 3.25748 A32 3.11371 0.00018 0.00190 0.00105 0.00295 3.11666 A33 3.13363 0.00026 0.00249 0.00173 0.00424 3.13787 A34 3.13653 0.00018 -0.00013 0.00111 0.00097 3.13750 A35 3.18385 -0.00027 -0.00084 -0.00112 -0.00196 3.18189 A36 3.13740 0.00001 -0.00169 0.00090 -0.00079 3.13661 A37 3.18462 -0.00026 0.00031 -0.00157 -0.00127 3.18336 D1 -3.03198 -0.00007 -0.00166 -0.00275 -0.00440 -3.03638 D2 -0.86702 -0.00018 -0.00709 -0.00331 -0.01039 -0.87741 D3 1.05641 0.00012 -0.00342 0.00089 -0.00252 1.05389 D4 -1.47625 0.00001 -0.00085 -0.00210 -0.00295 -1.47920 D5 0.68871 -0.00010 -0.00628 -0.00267 -0.00894 0.67977 D6 2.61214 0.00019 -0.00261 0.00154 -0.00107 2.61107 D7 1.69065 -0.00001 -0.00180 -0.00230 -0.00409 1.68656 D8 -2.42758 -0.00012 -0.00722 -0.00286 -0.01008 -2.43766 D9 -0.50414 0.00017 -0.00356 0.00134 -0.00221 -0.50636 D10 0.10872 -0.00002 -0.00016 -0.00293 -0.00310 0.10562 D11 2.27367 -0.00013 -0.00559 -0.00349 -0.00909 2.26459 D12 -2.08608 0.00017 -0.00192 0.00071 -0.00122 -2.08730 D13 -0.62397 0.00000 -0.00256 -0.00115 -0.00371 -0.62769 D14 1.54647 -0.00012 0.00059 -0.00507 -0.00448 1.54198 D15 -2.55665 -0.00015 -0.00461 -0.00351 -0.00811 -2.56476 D16 0.93572 -0.00002 -0.00231 -0.00144 -0.00374 0.93198 D17 3.10616 -0.00015 0.00084 -0.00535 -0.00451 3.10165 D18 -0.99696 -0.00017 -0.00436 -0.00379 -0.00814 -1.00510 D19 2.48731 0.00018 -0.00070 -0.00009 -0.00079 2.48652 D20 -1.62543 0.00005 0.00245 -0.00401 -0.00156 -1.62699 D21 0.55463 0.00002 -0.00275 -0.00244 -0.00518 0.54945 D22 -2.21373 0.00023 0.00003 0.00032 0.00034 -2.21339 D23 -0.04329 0.00011 0.00317 -0.00360 -0.00043 -0.04372 D24 2.13678 0.00008 -0.00202 -0.00204 -0.00405 2.13272 D25 -0.10094 -0.00004 -0.00116 0.00475 0.00359 -0.09735 D26 -2.38136 0.00038 0.00360 0.00583 0.00944 -2.37192 D27 2.20825 -0.00012 0.00127 0.00277 0.00405 2.21230 D28 -0.00362 -0.00011 -0.00357 0.00540 0.00184 -0.00179 D29 2.28083 -0.00017 0.00025 0.00248 0.00274 2.28358 D30 -2.30613 0.00029 0.00159 0.00487 0.00648 -2.29965 D31 0.05104 0.00006 0.00241 -0.00502 -0.00261 0.04843 Item Value Threshold Converged? Maximum Force 0.000960 0.002500 YES RMS Force 0.000252 0.001667 YES Maximum Displacement 0.033380 0.010000 NO RMS Displacement 0.009190 0.006667 NO Predicted change in Energy=-2.524797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.388089 2.309587 2.144167 2 8 0 2.052072 1.965153 4.918521 3 8 0 2.652312 4.496311 1.152431 4 8 0 -1.155056 4.712944 3.700291 5 6 0 1.454965 2.067711 3.889044 6 6 0 1.835220 3.693185 1.482937 7 6 0 -0.604465 3.838027 3.101619 8 8 0 -1.882498 0.219995 3.315046 9 6 0 -1.061359 0.959778 2.867760 10 15 0 1.761195 0.387965 1.230054 11 15 0 -1.063743 2.824339 0.136930 12 17 0 1.822740 -0.507107 -0.987945 13 17 0 4.138829 0.620256 1.532295 14 17 0 1.549569 -1.699412 2.413005 15 17 0 -1.032337 5.124434 -0.579233 16 17 0 -1.035330 1.814080 -2.031005 17 17 0 -3.439073 2.696131 0.507054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.253386 0.000000 3 O 3.300304 4.577170 0.000000 4 O 3.252528 4.395465 4.586346 0.000000 5 C 2.059448 1.194521 3.849778 3.720900 0.000000 6 C 2.108497 3.851800 1.192428 3.859834 2.928500 7 C 2.058642 3.723706 3.852177 1.194586 2.827598 8 O 3.300442 4.593208 6.597597 4.567733 3.857744 9 C 2.108666 3.861328 5.407474 3.845535 2.932989 10 P 2.532520 4.022055 4.204595 5.771658 3.159992 11 P 2.530175 5.771492 4.199500 4.033944 4.582001 12 Cl 4.449957 6.407106 5.504870 7.622057 5.527203 13 Cl 4.158880 4.198789 4.168673 7.033884 3.853896 14 Cl 4.182510 4.467567 6.418105 7.077458 4.047080 15 Cl 4.166279 7.051237 4.119447 4.301012 5.957829 16 Cl 4.438886 7.605971 5.561235 6.423823 6.427509 17 Cl 4.180517 7.081529 6.384523 4.413732 5.982004 6 7 8 9 10 6 C 0.000000 7 C 2.931412 0.000000 8 O 5.407505 3.843056 0.000000 9 C 4.216565 2.923655 1.192314 0.000000 10 P 3.315706 4.582798 4.201418 3.312985 0.000000 11 P 3.312192 3.166683 4.189677 3.306664 3.887302 12 Cl 4.873178 6.441743 5.724788 5.033512 2.392585 13 Cl 3.840826 5.942699 6.292439 5.379656 2.407998 14 Cl 5.479665 5.981412 4.034463 3.754337 2.408589 15 Cl 3.811024 3.922574 6.319945 5.406197 5.788910 16 Cl 4.911098 5.534062 5.642611 4.972767 4.526462 17 Cl 5.455697 4.008827 4.054503 3.773775 5.735255 11 12 13 14 15 11 P 0.000000 12 Cl 4.549249 0.000000 13 Cl 5.819947 3.603724 0.000000 14 Cl 5.698618 3.614232 3.586193 0.000000 15 Cl 2.409214 6.327145 7.175453 7.885721 0.000000 16 Cl 2.391939 3.826806 6.394861 6.227002 3.614705 17 Cl 2.407410 6.338962 7.923697 6.916647 3.587346 16 17 16 Cl 0.000000 17 Cl 3.605238 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 0.002068 -0.944102 -0.002055 2 8 0 -2.203823 -3.335454 -0.003432 3 8 0 0.004061 -1.054031 -3.300527 4 8 0 2.191589 -3.349244 0.013275 5 6 0 -1.415892 -2.437659 -0.000513 6 6 0 0.002275 -0.983624 -2.110181 7 6 0 1.411693 -2.444409 0.004725 8 8 0 0.015149 -1.037496 3.297040 9 6 0 0.007167 -0.975348 2.106373 10 15 0 -1.942686 0.678114 -0.000758 11 15 0 1.944615 0.677100 -0.003068 12 17 0 -1.924183 3.062652 -0.195950 13 17 0 -3.611049 0.246427 -1.682621 14 17 0 -3.428732 0.522013 1.888316 15 17 0 3.563638 0.324948 -1.752086 16 17 0 1.900992 3.067260 -0.084326 17 17 0 3.487388 0.457884 1.831985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2237660 0.1516018 0.1336085 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.6862070617 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.523931750 A.U. after 13 cycles Convg = 0.3168D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000028557 -0.000177226 0.000121270 2 8 -0.000219796 0.000091649 -0.000038589 3 8 -0.000101745 -0.000216366 -0.000124062 4 8 0.000173625 -0.000090830 -0.000075431 5 6 0.000202082 -0.000051685 0.000059649 6 6 0.000129436 0.000216729 0.000113376 7 6 -0.000161421 0.000187061 0.000090082 8 8 0.000186124 -0.000010683 -0.000152329 9 6 -0.000176254 -0.000020627 0.000206380 10 15 -0.000258522 0.000157492 -0.000315318 11 15 0.000387257 -0.000166579 -0.000248322 12 17 -0.000039591 -0.000016511 0.000189228 13 17 0.000330406 0.000207356 0.000033254 14 17 -0.000128885 -0.000269757 0.000059290 15 17 0.000117605 0.000113407 -0.000101609 16 17 -0.000051298 0.000150978 -0.000014131 17 17 -0.000417580 -0.000104407 0.000197260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417580 RMS 0.000174205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000446426 RMS 0.000150725 Search for a local minimum. Step number 22 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 Trust test= 1.31D+00 RLast= 3.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00276 0.00306 0.00981 0.02807 0.03230 Eigenvalues --- 0.04584 0.05884 0.07723 0.08304 0.09210 Eigenvalues --- 0.10471 0.12146 0.13236 0.14352 0.14600 Eigenvalues --- 0.15262 0.15956 0.17124 0.18574 0.18598 Eigenvalues --- 0.18747 0.19042 0.21221 0.21263 0.22130 Eigenvalues --- 0.22988 0.24978 0.24992 0.25000 0.25000 Eigenvalues --- 0.25001 0.25002 0.25051 0.25073 0.25175 Eigenvalues --- 0.26019 0.28508 0.30063 0.30299 0.30388 Eigenvalues --- 0.30396 1.29896 1.29896 1.29901 1.53247 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.71499005D-06. Quartic linear search produced a step of 0.39136. Iteration 1 RMS(Cart)= 0.00421230 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89179 0.00000 0.00035 -0.00017 0.00018 3.89197 R2 3.98448 0.00002 -0.00008 0.00013 0.00005 3.98453 R3 3.89027 0.00007 0.00052 0.00015 0.00068 3.89095 R4 3.98480 0.00004 0.00000 0.00016 0.00016 3.98496 R5 4.78577 -0.00011 -0.00233 -0.00011 -0.00244 4.78333 R6 4.78134 0.00006 -0.00150 0.00080 -0.00070 4.78064 R7 2.25732 -0.00015 0.00000 -0.00006 -0.00006 2.25726 R8 2.25336 -0.00018 0.00001 -0.00009 -0.00008 2.25328 R9 2.25744 -0.00018 -0.00001 -0.00008 -0.00009 2.25735 R10 2.25315 -0.00018 0.00001 -0.00008 -0.00007 2.25307 R11 4.52133 -0.00014 -0.00018 -0.00059 -0.00077 4.52056 R12 4.55046 0.00035 -0.00068 0.00148 0.00080 4.55126 R13 4.55157 0.00027 -0.00138 0.00138 0.00000 4.55158 R14 4.55275 0.00014 -0.00187 0.00111 -0.00076 4.55200 R15 4.52011 -0.00008 0.00047 -0.00062 -0.00015 4.51996 R16 4.54935 0.00045 -0.00022 0.00168 0.00146 4.55081 R17 7.23162 0.00003 -0.00462 0.00589 0.00127 7.23288 A1 1.55802 0.00006 0.00044 0.00025 0.00069 1.55871 A2 1.51368 -0.00013 -0.00199 0.00007 -0.00192 1.51176 A3 1.56097 -0.00005 -0.00010 -0.00015 -0.00025 1.56072 A4 1.50658 0.00031 0.00143 0.00083 0.00226 1.50884 A5 1.56036 0.00000 0.00000 0.00008 0.00008 1.56044 A6 1.58339 -0.00011 -0.00161 -0.00020 -0.00182 1.58157 A7 1.58233 -0.00002 0.00022 -0.00060 -0.00038 1.58196 A8 1.55505 0.00012 0.00113 0.00045 0.00158 1.55662 A9 1.51202 0.00001 0.00006 0.00003 0.00009 1.51211 A10 1.58163 0.00000 0.00052 -0.00029 0.00023 1.58186 A11 1.57883 0.00003 -0.00048 0.00057 0.00008 1.57892 A12 1.75090 -0.00019 0.00050 -0.00093 -0.00043 1.75047 A13 2.25547 0.00009 -0.00073 0.00101 0.00028 2.25575 A14 2.00078 -0.00032 -0.00089 -0.00093 -0.00183 1.99895 A15 2.01825 0.00004 0.00120 -0.00013 0.00107 2.01932 A16 1.69819 0.00017 -0.00023 0.00053 0.00029 1.69848 A17 1.70454 -0.00013 -0.00086 -0.00113 -0.00199 1.70255 A18 1.67972 0.00023 0.00223 0.00069 0.00292 1.68264 A19 2.00708 -0.00006 0.00092 -0.00088 0.00004 2.00712 A20 2.24757 0.00025 -0.00039 0.00170 0.00131 2.24888 A21 2.01901 -0.00034 -0.00122 -0.00082 -0.00205 2.01696 A22 1.70485 -0.00016 -0.00062 -0.00128 -0.00191 1.70294 A23 1.68042 0.00024 0.00147 0.00063 0.00210 1.68252 A24 1.69973 0.00011 0.00037 0.00054 0.00091 1.70064 A25 1.57735 0.00004 0.00074 -0.00053 0.00020 1.57755 A26 1.58881 -0.00018 0.00000 -0.00133 -0.00133 1.58748 A27 3.18071 0.00039 0.00348 0.00051 0.00399 3.18470 A28 3.16811 -0.00031 -0.00161 -0.00075 -0.00237 3.16574 A29 3.18446 0.00013 0.00157 0.00002 0.00159 3.18605 A30 3.16180 -0.00001 -0.00063 0.00013 -0.00050 3.16130 A31 3.25748 0.00012 0.00194 -0.00010 0.00184 3.25932 A32 3.11666 0.00012 0.00115 0.00052 0.00167 3.11833 A33 3.13787 0.00012 0.00166 0.00017 0.00183 3.13970 A34 3.13750 0.00015 0.00038 0.00052 0.00090 3.13840 A35 3.18189 -0.00022 -0.00077 -0.00069 -0.00146 3.18043 A36 3.13661 0.00013 -0.00031 0.00069 0.00038 3.13699 A37 3.18336 -0.00029 -0.00050 -0.00105 -0.00154 3.18182 D1 -3.03638 -0.00004 -0.00172 0.00079 -0.00093 -3.03730 D2 -0.87741 -0.00007 -0.00407 0.00159 -0.00247 -0.87988 D3 1.05389 0.00003 -0.00099 0.00176 0.00077 1.05467 D4 -1.47920 0.00003 -0.00115 0.00106 -0.00009 -1.47929 D5 0.67977 0.00000 -0.00350 0.00186 -0.00164 0.67814 D6 2.61107 0.00010 -0.00042 0.00203 0.00161 2.61268 D7 1.68656 0.00001 -0.00160 0.00091 -0.00069 1.68587 D8 -2.43766 -0.00002 -0.00395 0.00171 -0.00223 -2.43989 D9 -0.50636 0.00008 -0.00087 0.00188 0.00101 -0.50534 D10 0.10562 -0.00002 -0.00121 0.00040 -0.00081 0.10481 D11 2.26459 -0.00005 -0.00356 0.00120 -0.00235 2.26223 D12 -2.08730 0.00006 -0.00048 0.00137 0.00089 -2.08641 D13 -0.62769 -0.00001 -0.00145 0.00310 0.00164 -0.62605 D14 1.54198 -0.00007 -0.00175 0.00166 -0.00009 1.54189 D15 -2.56476 -0.00005 -0.00317 0.00345 0.00028 -2.56448 D16 0.93198 -0.00001 -0.00146 0.00321 0.00175 0.93372 D17 3.10165 -0.00007 -0.00177 0.00178 0.00001 3.10166 D18 -1.00510 -0.00005 -0.00318 0.00357 0.00038 -1.00472 D19 2.48652 0.00010 -0.00031 0.00363 0.00332 2.48984 D20 -1.62699 0.00004 -0.00061 0.00220 0.00159 -1.62540 D21 0.54945 0.00007 -0.00203 0.00398 0.00196 0.55141 D22 -2.21339 0.00010 0.00013 0.00343 0.00356 -2.20982 D23 -0.04372 0.00004 -0.00017 0.00200 0.00183 -0.04189 D24 2.13272 0.00006 -0.00159 0.00378 0.00220 2.13492 D25 -0.09735 -0.00001 0.00141 -0.00142 -0.00002 -0.09737 D26 -2.37192 0.00021 0.00369 -0.00147 0.00223 -2.36969 D27 2.21230 -0.00003 0.00158 -0.00208 -0.00050 2.21180 D28 -0.00179 -0.00003 0.00072 -0.00239 -0.00167 -0.00346 D29 2.28358 -0.00009 0.00107 -0.00379 -0.00271 2.28086 D30 -2.29965 0.00015 0.00254 -0.00326 -0.00072 -2.30037 D31 0.04843 0.00001 -0.00102 0.00182 0.00080 0.04922 Item Value Threshold Converged? Maximum Force 0.000446 0.002500 YES RMS Force 0.000151 0.001667 YES Maximum Displacement 0.015152 0.010000 NO RMS Displacement 0.004213 0.006667 YES Predicted change in Energy=-6.826195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.387776 2.308422 2.144816 2 8 0 2.044341 1.970568 4.924345 3 8 0 2.654636 4.490571 1.148858 4 8 0 -1.151869 4.714013 3.701495 5 6 0 1.452000 2.068777 3.891731 6 6 0 1.835903 3.690373 1.482242 7 6 0 -0.603469 3.838486 3.101801 8 8 0 -1.882261 0.216612 3.313030 9 6 0 -1.061473 0.957763 2.867470 10 15 0 1.761011 0.389062 1.229719 11 15 0 -1.063264 2.823493 0.137553 12 17 0 1.822536 -0.505345 -0.988108 13 17 0 4.138637 0.628274 1.530002 14 17 0 1.550172 -1.701005 2.408055 15 17 0 -1.026810 5.122041 -0.581978 16 17 0 -1.038037 1.814063 -2.030722 17 17 0 -3.438698 2.697207 0.512663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.253327 0.000000 3 O 3.300357 4.580085 0.000000 4 O 3.252787 4.386071 4.588612 0.000000 5 C 2.059542 1.194490 3.851593 3.716665 0.000000 6 C 2.108522 3.853473 1.192386 3.860013 2.929606 7 C 2.059001 3.717753 3.854147 1.194538 2.825033 8 O 3.300525 4.592484 6.598015 4.572854 3.857812 9 C 2.108752 3.860387 5.407756 3.848790 2.932748 10 P 2.531229 4.028859 4.198510 5.770593 3.162790 11 P 2.529806 5.770448 4.198174 4.035294 4.581484 12 Cl 4.448711 6.413770 5.497108 7.621100 5.529578 13 Cl 4.155701 4.208253 4.155102 7.028378 3.856272 14 Cl 4.182817 4.478433 6.414128 7.080005 4.052430 15 Cl 4.165682 7.048642 4.116745 4.304679 5.956592 16 Cl 4.439871 7.609108 5.559610 6.425028 6.429667 17 Cl 4.178156 7.074933 6.383543 4.412000 5.977621 6 7 8 9 10 6 C 0.000000 7 C 2.931799 0.000000 8 O 5.407730 3.846804 0.000000 9 C 4.216729 2.926303 1.192276 0.000000 10 P 3.311802 4.581920 4.200399 3.312411 0.000000 11 P 3.311319 3.166763 4.189300 3.306569 3.885332 12 Cl 4.868969 6.440631 5.722459 5.032264 2.392176 13 Cl 3.831621 5.938316 6.292843 5.379454 2.408423 14 Cl 5.477749 5.983763 4.034579 3.755102 2.408591 15 Cl 3.808648 3.923896 6.321876 5.407505 5.784054 16 Cl 4.911312 5.534432 5.640944 4.972534 4.527226 17 Cl 5.454162 4.005581 4.051901 3.771205 5.733993 11 12 13 14 15 11 P 0.000000 12 Cl 4.547100 0.000000 13 Cl 5.815296 3.604205 0.000000 14 Cl 5.697044 3.610777 3.591194 0.000000 15 Cl 2.408812 6.320695 7.164932 7.882581 0.000000 16 Cl 2.391862 3.827476 6.393967 6.225534 3.611330 17 Cl 2.408183 6.339498 7.920321 6.915606 3.590997 16 17 16 Cl 0.000000 17 Cl 3.607205 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 0.001573 -0.944183 -0.001868 2 8 0 -2.195708 -3.343368 -0.002865 3 8 0 -0.001280 -1.044258 -3.300707 4 8 0 2.190348 -3.350390 0.005935 5 6 0 -1.413290 -2.440804 -0.000607 6 6 0 -0.000404 -0.979165 -2.110099 7 6 0 1.411741 -2.444486 0.000382 8 8 0 0.014912 -1.038359 3.297286 9 6 0 0.007081 -0.976859 2.106623 10 15 0 -1.941952 0.677490 0.000332 11 15 0 1.943379 0.677331 -0.002360 12 17 0 -1.923689 3.061832 -0.192241 13 17 0 -3.605978 0.246300 -1.686557 14 17 0 -3.428192 0.523985 1.889468 15 17 0 3.558112 0.331326 -1.756011 16 17 0 1.902109 3.067607 -0.079071 17 17 0 3.486790 0.450849 1.832288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2235893 0.1517258 0.1337199 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.7570061598 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.523941889 A.U. after 12 cycles Convg = 0.7249D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000027802 0.000008781 0.000186634 2 8 -0.000112762 0.000003793 -0.000038955 3 8 -0.000079828 -0.000127141 -0.000097786 4 8 0.000119870 -0.000016813 -0.000085541 5 6 0.000100204 0.000027634 0.000022218 6 6 0.000112100 0.000127597 0.000088543 7 6 -0.000132269 0.000032012 0.000092477 8 8 0.000139153 -0.000049017 -0.000102907 9 6 -0.000146615 0.000047284 0.000146460 10 15 -0.000184923 0.000070197 -0.000274035 11 15 0.000287802 -0.000217808 -0.000232238 12 17 -0.000017894 0.000004908 0.000106400 13 17 0.000260997 0.000099462 0.000040105 14 17 -0.000048996 -0.000244229 0.000112067 15 17 0.000051378 0.000178697 -0.000073608 16 17 -0.000076856 0.000099554 -0.000002960 17 17 -0.000299160 -0.000044910 0.000113125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299160 RMS 0.000131435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000313578 RMS 0.000095677 Search for a local minimum. Step number 23 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 Trust test= 1.49D+00 RLast= 1.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00257 0.00314 0.00938 0.02808 0.03176 Eigenvalues --- 0.04326 0.05899 0.07726 0.07895 0.09145 Eigenvalues --- 0.10299 0.11469 0.12830 0.14084 0.14465 Eigenvalues --- 0.15210 0.15755 0.17185 0.18426 0.18576 Eigenvalues --- 0.18601 0.18788 0.19178 0.21265 0.21326 Eigenvalues --- 0.22643 0.24975 0.24995 0.25000 0.25000 Eigenvalues --- 0.25001 0.25003 0.25025 0.25072 0.25578 Eigenvalues --- 0.26046 0.28148 0.30057 0.30253 0.30379 Eigenvalues --- 0.30392 1.29893 1.29897 1.29899 1.52431 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.33373868D-06. Quartic linear search produced a step of 0.44057. Iteration 1 RMS(Cart)= 0.00483524 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89197 -0.00002 0.00008 -0.00010 -0.00002 3.89195 R2 3.98453 0.00002 0.00002 0.00013 0.00015 3.98467 R3 3.89095 0.00002 0.00030 0.00008 0.00038 3.89133 R4 3.98496 0.00002 0.00007 0.00012 0.00019 3.98516 R5 4.78333 0.00004 -0.00107 0.00058 -0.00049 4.78284 R6 4.78064 0.00013 -0.00031 0.00094 0.00064 4.78128 R7 2.25726 -0.00009 -0.00003 -0.00002 -0.00004 2.25722 R8 2.25328 -0.00011 -0.00003 -0.00004 -0.00007 2.25321 R9 2.25735 -0.00011 -0.00004 -0.00003 -0.00007 2.25728 R10 2.25307 -0.00010 -0.00003 -0.00003 -0.00006 2.25301 R11 4.52056 -0.00007 -0.00034 -0.00058 -0.00091 4.51964 R12 4.55126 0.00027 0.00035 0.00176 0.00211 4.55337 R13 4.55158 0.00027 0.00000 0.00201 0.00201 4.55359 R14 4.55200 0.00019 -0.00033 0.00196 0.00162 4.55362 R15 4.51996 -0.00007 -0.00006 -0.00076 -0.00083 4.51914 R16 4.55081 0.00031 0.00064 0.00171 0.00235 4.55316 R17 7.23288 0.00005 0.00056 -0.00977 -0.00921 7.22367 A1 1.55871 0.00004 0.00030 0.00004 0.00034 1.55905 A2 1.51176 -0.00002 -0.00085 0.00096 0.00011 1.51187 A3 1.56072 -0.00003 -0.00011 -0.00019 -0.00030 1.56042 A4 1.50884 0.00014 0.00100 0.00031 0.00131 1.51015 A5 1.56044 0.00001 0.00004 -0.00006 -0.00002 1.56042 A6 1.58157 -0.00005 -0.00080 0.00033 -0.00047 1.58111 A7 1.58196 -0.00003 -0.00017 -0.00046 -0.00063 1.58133 A8 1.55662 0.00007 0.00069 -0.00001 0.00068 1.55730 A9 1.51211 -0.00002 0.00004 0.00041 0.00045 1.51256 A10 1.58186 -0.00002 0.00010 -0.00025 -0.00015 1.58171 A11 1.57892 0.00003 0.00004 0.00063 0.00067 1.57959 A12 1.75047 -0.00011 -0.00019 -0.00167 -0.00187 1.74861 A13 2.25575 -0.00001 0.00012 -0.00036 -0.00024 2.25551 A14 1.99895 -0.00014 -0.00080 -0.00049 -0.00129 1.99766 A15 2.01932 0.00004 0.00047 -0.00003 0.00045 2.01977 A16 1.69848 0.00011 0.00013 0.00069 0.00082 1.69930 A17 1.70255 -0.00003 -0.00088 0.00031 -0.00056 1.70199 A18 1.68264 0.00008 0.00128 0.00009 0.00138 1.68402 A19 2.00712 -0.00006 0.00002 -0.00079 -0.00077 2.00635 A20 2.24888 0.00018 0.00058 0.00061 0.00118 2.25006 A21 2.01696 -0.00018 -0.00090 -0.00042 -0.00132 2.01564 A22 1.70294 -0.00007 -0.00084 0.00015 -0.00068 1.70226 A23 1.68252 0.00012 0.00093 0.00042 0.00135 1.68387 A24 1.70064 0.00003 0.00040 0.00013 0.00054 1.70117 A25 1.57755 0.00008 0.00009 0.00122 0.00131 1.57886 A26 1.58748 -0.00013 -0.00059 0.00019 -0.00040 1.58708 A27 3.18470 0.00011 0.00176 -0.00113 0.00063 3.18533 A28 3.16574 -0.00017 -0.00104 -0.00014 -0.00119 3.16455 A29 3.18605 0.00001 0.00070 -0.00090 -0.00020 3.18586 A30 3.16130 0.00002 -0.00022 0.00042 0.00020 3.16151 A31 3.25932 0.00004 0.00081 -0.00137 -0.00056 3.25875 A32 3.11833 0.00008 0.00074 -0.00008 0.00065 3.11898 A33 3.13970 0.00004 0.00081 -0.00025 0.00055 3.14025 A34 3.13840 0.00012 0.00040 0.00055 0.00095 3.13935 A35 3.18043 -0.00018 -0.00064 -0.00047 -0.00111 3.17932 A36 3.13699 0.00016 0.00017 0.00107 0.00124 3.13823 A37 3.18182 -0.00026 -0.00068 -0.00110 -0.00177 3.18004 D1 -3.03730 -0.00002 -0.00041 0.00246 0.00205 -3.03525 D2 -0.87988 -0.00003 -0.00109 0.00261 0.00152 -0.87836 D3 1.05467 0.00000 0.00034 0.00237 0.00272 1.05738 D4 -1.47929 0.00003 -0.00004 0.00248 0.00244 -1.47685 D5 0.67814 0.00001 -0.00072 0.00263 0.00191 0.68004 D6 2.61268 0.00004 0.00071 0.00240 0.00310 2.61579 D7 1.68587 0.00001 -0.00030 0.00263 0.00232 1.68819 D8 -2.43989 0.00000 -0.00098 0.00277 0.00179 -2.43810 D9 -0.50534 0.00003 0.00045 0.00254 0.00299 -0.50236 D10 0.10481 -0.00001 -0.00036 0.00205 0.00169 0.10650 D11 2.26223 -0.00003 -0.00104 0.00220 0.00116 2.26339 D12 -2.08641 0.00000 0.00039 0.00196 0.00236 -2.08405 D13 -0.62605 -0.00003 0.00072 -0.00677 -0.00605 -0.63209 D14 1.54189 -0.00004 -0.00004 -0.00686 -0.00690 1.53500 D15 -2.56448 -0.00002 0.00012 -0.00649 -0.00636 -2.57085 D16 0.93372 -0.00002 0.00077 -0.00680 -0.00603 0.92769 D17 3.10166 -0.00002 0.00001 -0.00688 -0.00688 3.09478 D18 -1.00472 -0.00001 0.00017 -0.00651 -0.00635 -1.01106 D19 2.48984 0.00005 0.00146 -0.00685 -0.00538 2.48446 D20 -1.62540 0.00004 0.00070 -0.00693 -0.00623 -1.63163 D21 0.55141 0.00006 0.00086 -0.00656 -0.00570 0.54571 D22 -2.20982 0.00003 0.00157 -0.00700 -0.00543 -2.21526 D23 -0.04189 0.00002 0.00081 -0.00709 -0.00628 -0.04817 D24 2.13492 0.00004 0.00097 -0.00672 -0.00575 2.12917 D25 -0.09737 0.00000 -0.00001 0.00101 0.00101 -0.09636 D26 -2.36969 0.00010 0.00098 0.00127 0.00225 -2.36744 D27 2.21180 0.00001 -0.00022 0.00102 0.00080 2.21261 D28 -0.00346 -0.00002 -0.00074 0.00696 0.00623 0.00278 D29 2.28086 -0.00004 -0.00120 0.00645 0.00525 2.28611 D30 -2.30037 0.00007 -0.00032 0.00692 0.00661 -2.29376 D31 0.04922 0.00001 0.00035 -0.00391 -0.00356 0.04566 Item Value Threshold Converged? Maximum Force 0.000314 0.002500 YES RMS Force 0.000096 0.001667 YES Maximum Displacement 0.025329 0.010000 NO RMS Displacement 0.004837 0.006667 YES Predicted change in Energy=-1.766733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.388037 2.308819 2.145984 2 8 0 2.043740 1.972799 4.926189 3 8 0 2.656084 4.487571 1.145039 4 8 0 -1.149326 4.718142 3.699500 5 6 0 1.452348 2.070321 3.892992 6 6 0 1.836671 3.689243 1.481094 7 6 0 -0.602209 3.840804 3.101362 8 8 0 -1.880910 0.216714 3.316064 9 6 0 -1.061056 0.958711 2.870277 10 15 0 1.758995 0.388833 1.229507 11 15 0 -1.062001 2.822238 0.137151 12 17 0 1.820239 -0.502399 -0.989084 13 17 0 4.137496 0.627720 1.532083 14 17 0 1.543983 -1.704114 2.404145 15 17 0 -1.032668 5.123676 -0.576319 16 17 0 -1.030089 1.820494 -2.034117 17 17 0 -3.438203 2.683804 0.511106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.253275 0.000000 3 O 3.300437 4.582154 0.000000 4 O 3.252958 4.386040 4.589071 0.000000 5 C 2.059532 1.194467 3.852702 3.717136 0.000000 6 C 2.108599 3.854574 1.192349 3.859551 2.930164 7 C 2.059202 3.717591 3.855123 1.194499 2.825330 8 O 3.300623 4.591210 6.598323 4.576580 3.857371 9 C 2.108854 3.859393 5.407996 3.850808 2.932375 10 P 2.530968 4.031810 4.196612 5.770798 3.164741 11 P 2.530142 5.770793 4.196823 4.036385 4.581885 12 Cl 4.447786 6.416153 5.491167 7.619395 5.530723 13 Cl 4.154685 4.208683 4.152449 7.027072 3.855517 14 Cl 4.184076 4.486664 6.415534 7.083589 4.058500 15 Cl 4.165664 7.047687 4.120023 4.296590 5.955922 16 Cl 4.441035 7.610354 5.550514 6.425336 6.430826 17 Cl 4.177745 7.074615 6.387157 4.420785 5.977541 6 7 8 9 10 6 C 0.000000 7 C 2.931958 0.000000 8 O 5.407955 3.849051 0.000000 9 C 4.216925 2.927525 1.192244 0.000000 10 P 3.310897 4.582055 4.199077 3.312035 0.000000 11 P 3.310616 3.167875 4.191045 3.307977 3.882359 12 Cl 4.865379 6.439209 5.722755 5.033028 2.391692 13 Cl 3.830055 5.937285 6.290686 5.378222 2.409541 14 Cl 5.479598 5.986515 4.031261 3.754217 2.409654 15 Cl 3.810990 3.918723 6.320477 5.406178 5.785596 16 Cl 4.905838 5.535149 5.649819 4.979629 4.525470 17 Cl 5.456746 4.011350 4.047157 3.767288 5.726592 11 12 13 14 15 11 P 0.000000 12 Cl 4.541907 0.000000 13 Cl 5.813477 3.605986 0.000000 14 Cl 5.693705 3.610325 3.595032 0.000000 15 Cl 2.409671 6.321564 7.168652 7.882957 0.000000 16 Cl 2.391425 3.822603 6.390965 6.224700 3.610567 17 Cl 2.409428 6.328796 7.915876 6.903593 3.594728 16 17 16 Cl 0.000000 17 Cl 3.608667 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 0.001127 -0.945487 -0.001823 2 8 0 -2.194934 -3.345719 -0.003097 3 8 0 -0.001675 -1.041278 -3.300869 4 8 0 2.191098 -3.350843 0.003254 5 6 0 -1.413336 -2.442473 -0.001296 6 6 0 -0.000471 -0.978788 -2.110159 7 6 0 1.411993 -2.445410 -0.000576 8 8 0 0.011294 -1.039594 3.297442 9 6 0 0.005345 -0.978827 2.106763 10 15 0 -1.940499 0.678053 0.000103 11 15 0 1.941860 0.677836 -0.002286 12 17 0 -1.919366 3.061617 -0.195771 13 17 0 -3.605229 0.244327 -1.687038 14 17 0 -3.425440 0.530401 1.892081 15 17 0 3.562702 0.324166 -1.749943 16 17 0 1.901790 3.067288 -0.090772 17 17 0 3.477590 0.458353 1.841271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2234062 0.1518146 0.1337922 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.7324915211 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.523944709 A.U. after 11 cycles Convg = 0.7875D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000051087 0.000089032 0.000069987 2 8 -0.000050622 -0.000004103 -0.000016554 3 8 -0.000035838 -0.000050853 -0.000085444 4 8 0.000071671 0.000017115 -0.000047753 5 6 0.000019119 0.000018209 0.000000033 6 6 0.000070387 0.000031192 0.000079853 7 6 -0.000073558 -0.000028401 0.000037316 8 8 0.000088026 -0.000052301 -0.000067468 9 6 -0.000094457 0.000057918 0.000085397 10 15 -0.000045691 -0.000028937 -0.000066365 11 15 0.000081283 -0.000092668 -0.000088498 12 17 0.000022243 -0.000008900 0.000077914 13 17 0.000073883 0.000015543 0.000005246 14 17 0.000015693 -0.000075992 0.000029019 15 17 0.000014039 0.000015645 -0.000011985 16 17 -0.000092876 0.000087804 -0.000026040 17 17 -0.000114390 0.000009695 0.000025342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114390 RMS 0.000058309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198762 RMS 0.000050229 Search for a local minimum. Step number 24 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 Trust test= 1.60D+00 RLast= 2.78D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00326 0.00971 0.02738 0.03106 Eigenvalues --- 0.04746 0.05837 0.07569 0.08047 0.09173 Eigenvalues --- 0.09812 0.11385 0.12364 0.13732 0.14439 Eigenvalues --- 0.14930 0.15679 0.17108 0.17290 0.18574 Eigenvalues --- 0.18602 0.18773 0.19093 0.21302 0.21483 Eigenvalues --- 0.22624 0.24968 0.24994 0.25000 0.25001 Eigenvalues --- 0.25001 0.25004 0.25016 0.25072 0.25697 Eigenvalues --- 0.26873 0.28039 0.30043 0.30247 0.30380 Eigenvalues --- 0.30394 1.29893 1.29897 1.29906 1.52130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01717398D-06. Quartic linear search produced a step of 0.58835. Iteration 1 RMS(Cart)= 0.00422463 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89195 -0.00003 -0.00001 -0.00017 -0.00018 3.89178 R2 3.98467 0.00001 0.00009 0.00004 0.00013 3.98480 R3 3.89133 -0.00001 0.00022 -0.00003 0.00020 3.89153 R4 3.98516 0.00001 0.00011 0.00005 0.00017 3.98532 R5 4.78284 0.00005 -0.00029 -0.00020 -0.00049 4.78235 R6 4.78128 0.00007 0.00037 0.00012 0.00049 4.78176 R7 2.25722 -0.00004 -0.00003 0.00000 -0.00003 2.25719 R8 2.25321 -0.00004 -0.00004 0.00001 -0.00003 2.25318 R9 2.25728 -0.00004 -0.00004 -0.00001 -0.00005 2.25723 R10 2.25301 -0.00005 -0.00004 -0.00002 -0.00005 2.25296 R11 4.51964 -0.00004 -0.00054 -0.00011 -0.00064 4.51900 R12 4.55337 0.00008 0.00124 -0.00012 0.00113 4.55450 R13 4.55359 0.00008 0.00118 -0.00035 0.00083 4.55442 R14 4.55362 0.00002 0.00096 -0.00073 0.00023 4.55385 R15 4.51914 -0.00004 -0.00049 0.00010 -0.00039 4.51875 R16 4.55316 0.00011 0.00138 0.00019 0.00158 4.55474 R17 7.22367 0.00008 -0.00542 0.00889 0.00348 7.22715 A1 1.55905 0.00004 0.00020 0.00061 0.00081 1.55986 A2 1.51187 -0.00001 0.00007 -0.00080 -0.00073 1.51114 A3 1.56042 -0.00003 -0.00017 -0.00026 -0.00043 1.55999 A4 1.51015 0.00006 0.00077 0.00057 0.00134 1.51149 A5 1.56042 0.00002 -0.00001 0.00026 0.00025 1.56067 A6 1.58111 -0.00003 -0.00028 -0.00086 -0.00114 1.57997 A7 1.58133 0.00000 -0.00037 0.00023 -0.00014 1.58119 A8 1.55730 0.00005 0.00040 0.00069 0.00109 1.55839 A9 1.51256 -0.00004 0.00026 -0.00034 -0.00008 1.51248 A10 1.58171 -0.00003 -0.00009 -0.00005 -0.00014 1.58157 A11 1.57959 0.00000 0.00039 -0.00049 -0.00010 1.57949 A12 1.74861 -0.00001 -0.00110 0.00057 -0.00053 1.74807 A13 2.25551 -0.00007 -0.00014 0.00000 -0.00014 2.25537 A14 1.99766 -0.00001 -0.00076 -0.00056 -0.00132 1.99633 A15 2.01977 0.00008 0.00026 0.00109 0.00135 2.02112 A16 1.69930 0.00005 0.00048 -0.00049 0.00000 1.69930 A17 1.70199 -0.00002 -0.00033 -0.00030 -0.00063 1.70136 A18 1.68402 -0.00002 0.00081 0.00019 0.00100 1.68502 A19 2.00635 -0.00004 -0.00045 -0.00017 -0.00063 2.00572 A20 2.25006 0.00009 0.00069 0.00087 0.00156 2.25162 A21 2.01564 -0.00002 -0.00078 -0.00026 -0.00104 2.01460 A22 1.70226 -0.00004 -0.00040 -0.00062 -0.00102 1.70124 A23 1.68387 0.00002 0.00079 -0.00005 0.00074 1.68461 A24 1.70117 -0.00003 0.00032 0.00001 0.00033 1.70151 A25 1.57886 0.00008 0.00077 -0.00034 0.00043 1.57929 A26 1.58708 -0.00009 -0.00024 -0.00127 -0.00151 1.58557 A27 3.18533 0.00004 0.00037 0.00130 0.00167 3.18700 A28 3.16455 -0.00009 -0.00070 -0.00087 -0.00157 3.16298 A29 3.18586 0.00000 -0.00012 0.00057 0.00045 3.18631 A30 3.16151 0.00002 0.00012 -0.00016 -0.00004 3.16147 A31 3.25875 0.00005 -0.00033 0.00115 0.00082 3.25957 A32 3.11898 0.00006 0.00038 0.00095 0.00133 3.12032 A33 3.14025 0.00002 0.00033 0.00067 0.00100 3.14125 A34 3.13935 0.00007 0.00056 0.00033 0.00089 3.14023 A35 3.17932 -0.00014 -0.00066 -0.00091 -0.00157 3.17775 A36 3.13823 0.00012 0.00073 0.00035 0.00108 3.13931 A37 3.18004 -0.00020 -0.00104 -0.00104 -0.00209 3.17796 D1 -3.03525 -0.00002 0.00121 0.00120 0.00241 -3.03284 D2 -0.87836 -0.00004 0.00089 -0.00034 0.00055 -0.87781 D3 1.05738 -0.00003 0.00160 0.00025 0.00185 1.05923 D4 -1.47685 0.00002 0.00144 0.00186 0.00330 -1.47355 D5 0.68004 0.00000 0.00112 0.00033 0.00145 0.68149 D6 2.61579 0.00002 0.00183 0.00092 0.00274 2.61853 D7 1.68819 0.00000 0.00137 0.00145 0.00282 1.69101 D8 -2.43810 -0.00002 0.00105 -0.00009 0.00097 -2.43714 D9 -0.50236 0.00000 0.00176 0.00050 0.00226 -0.50010 D10 0.10650 0.00001 0.00100 0.00195 0.00295 0.10945 D11 2.26339 -0.00001 0.00068 0.00042 0.00110 2.26449 D12 -2.08405 0.00001 0.00139 0.00101 0.00239 -2.08166 D13 -0.63209 -0.00003 -0.00356 -0.00183 -0.00539 -0.63748 D14 1.53500 -0.00004 -0.00406 -0.00214 -0.00620 1.52880 D15 -2.57085 -0.00001 -0.00374 -0.00147 -0.00521 -2.57606 D16 0.92769 -0.00001 -0.00355 -0.00159 -0.00514 0.92256 D17 3.09478 -0.00002 -0.00405 -0.00190 -0.00594 3.08884 D18 -1.01106 0.00001 -0.00373 -0.00122 -0.00496 -1.01602 D19 2.48446 0.00003 -0.00317 -0.00088 -0.00404 2.48042 D20 -1.63163 0.00002 -0.00367 -0.00118 -0.00485 -1.63648 D21 0.54571 0.00005 -0.00335 -0.00051 -0.00386 0.54184 D22 -2.21526 0.00001 -0.00320 -0.00101 -0.00420 -2.21946 D23 -0.04817 -0.00001 -0.00370 -0.00131 -0.00501 -0.05318 D24 2.12917 0.00002 -0.00338 -0.00064 -0.00403 2.12515 D25 -0.09636 -0.00001 0.00059 -0.00152 -0.00093 -0.09729 D26 -2.36744 0.00001 0.00132 -0.00007 0.00125 -2.36619 D27 2.21261 0.00004 0.00047 -0.00015 0.00032 2.21292 D28 0.00278 0.00000 0.00367 0.00054 0.00421 0.00699 D29 2.28611 -0.00002 0.00309 0.00030 0.00339 2.28951 D30 -2.29376 -0.00002 0.00389 0.00016 0.00405 -2.28971 D31 0.04566 0.00001 -0.00209 0.00048 -0.00161 0.04405 Item Value Threshold Converged? Maximum Force 0.000199 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.017672 0.010000 NO RMS Displacement 0.004226 0.006667 YES Predicted change in Energy=-8.504717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.388347 2.308848 2.146553 2 8 0 2.040051 1.976049 4.929332 3 8 0 2.658738 4.482597 1.139738 4 8 0 -1.145511 4.721995 3.697732 5 6 0 1.451152 2.071757 3.894559 6 6 0 1.838175 3.686891 1.479120 7 6 0 -0.600333 3.842934 3.100407 8 8 0 -1.880111 0.216081 3.316665 9 6 0 -1.060937 0.959170 2.871525 10 15 0 1.758058 0.388350 1.230000 11 15 0 -1.061980 2.821369 0.137374 12 17 0 1.821739 -0.499604 -0.989470 13 17 0 4.136749 0.628200 1.535070 14 17 0 1.540958 -1.707330 2.400275 15 17 0 -1.038428 5.124622 -0.570840 16 17 0 -1.027114 1.826996 -2.037007 17 17 0 -3.438424 2.674452 0.511938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.253112 0.000000 3 O 3.300536 4.585475 0.000000 4 O 3.253022 4.382335 4.590529 0.000000 5 C 2.059439 1.194453 3.854796 3.715529 0.000000 6 C 2.108666 3.856384 1.192331 3.859541 2.931346 7 C 2.059307 3.715085 3.856805 1.194473 2.824240 8 O 3.300718 4.589755 6.598737 4.581278 3.856788 9 C 2.108943 3.858074 5.408291 3.853391 2.931730 10 P 2.530709 4.035513 4.193117 5.770692 3.166690 11 P 2.530401 5.770617 4.196208 4.036770 4.581942 12 Cl 4.447096 6.419403 5.482374 7.618368 5.531995 13 Cl 4.153193 4.211158 4.146948 7.024139 3.855318 14 Cl 4.185997 4.495832 6.415106 7.087787 4.064782 15 Cl 4.165153 7.045739 4.123992 4.288856 5.954643 16 Cl 4.442734 7.613120 5.543413 6.425128 6.433131 17 Cl 4.177297 7.072116 6.390533 4.427095 5.976062 6 7 8 9 10 6 C 0.000000 7 C 2.932447 0.000000 8 O 5.408211 3.852098 0.000000 9 C 4.217121 2.929272 1.192215 0.000000 10 P 3.308905 4.581984 4.197633 3.311672 0.000000 11 P 3.310636 3.168009 4.191033 3.308076 3.881498 12 Cl 4.860139 6.438258 5.723522 5.034394 2.391352 13 Cl 3.826508 5.935043 6.288603 5.376950 2.410138 14 Cl 5.480373 5.990053 4.030260 3.755284 2.410094 15 Cl 3.813692 3.913145 6.317825 5.403830 5.787541 16 Cl 4.902269 5.535266 5.655480 4.984772 4.527716 17 Cl 5.459210 4.015007 4.042082 3.763282 5.722351 11 12 13 14 15 11 P 0.000000 12 Cl 4.540317 0.000000 13 Cl 5.812945 3.606178 0.000000 14 Cl 5.692550 3.609406 3.597417 0.000000 15 Cl 2.409792 6.323585 7.171829 7.883929 0.000000 16 Cl 2.391218 3.824443 6.392365 6.227032 3.608894 17 Cl 2.410263 6.324411 7.913103 6.896382 3.596627 16 17 16 Cl 0.000000 17 Cl 3.609670 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 0.000771 -0.945907 -0.002079 2 8 0 -2.191010 -3.349827 -0.001696 3 8 0 -0.005162 -1.034557 -3.301419 4 8 0 2.191325 -3.350824 -0.002434 5 6 0 -1.411947 -2.444411 -0.001007 6 6 0 -0.002437 -0.976080 -2.110527 7 6 0 1.412292 -2.445357 -0.003631 8 8 0 0.010109 -1.039509 3.297298 9 6 0 0.005173 -0.979875 2.106585 10 15 0 -1.940302 0.677890 0.000851 11 15 0 1.941195 0.678189 -0.001972 12 17 0 -1.918717 3.060754 -0.199297 13 17 0 -3.605227 0.241306 -1.686214 14 17 0 -3.424236 0.535502 1.894583 15 17 0 3.565939 0.319054 -1.745051 16 17 0 1.904391 3.067175 -0.098478 17 17 0 3.471594 0.462029 1.847494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2233180 0.1518369 0.1338198 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.7152516395 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.523946054 A.U. after 11 cycles Convg = 0.8463D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000010404 0.000080141 0.000007034 2 8 0.000007052 -0.000039098 -0.000006782 3 8 -0.000021515 -0.000001255 -0.000055404 4 8 0.000028743 0.000040572 -0.000032662 5 6 -0.000014708 0.000054376 -0.000011385 6 6 0.000046596 -0.000016165 0.000055096 7 6 -0.000027685 -0.000059623 0.000015366 8 8 0.000043021 -0.000058224 -0.000029516 9 6 -0.000050101 0.000078008 0.000039182 10 15 0.000060998 -0.000074013 0.000037078 11 15 -0.000044335 -0.000046910 -0.000010207 12 17 0.000019643 -0.000008561 0.000028788 13 17 -0.000019378 -0.000036171 -0.000000636 14 17 0.000041813 0.000012129 0.000007868 15 17 -0.000005235 -0.000007279 0.000017606 16 17 -0.000089022 0.000044544 -0.000032799 17 17 0.000013710 0.000037528 -0.000028629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089022 RMS 0.000039211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142701 RMS 0.000039829 Search for a local minimum. Step number 25 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 Trust test= 1.58D+00 RLast= 2.14D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00140 0.00285 0.00808 0.02736 0.02958 Eigenvalues --- 0.04529 0.05773 0.07702 0.08118 0.09348 Eigenvalues --- 0.09959 0.11089 0.12423 0.13667 0.14420 Eigenvalues --- 0.14743 0.15583 0.17211 0.17269 0.18574 Eigenvalues --- 0.18603 0.18779 0.19063 0.21304 0.21622 Eigenvalues --- 0.22628 0.24946 0.24994 0.24999 0.25001 Eigenvalues --- 0.25003 0.25005 0.25019 0.25073 0.25670 Eigenvalues --- 0.27435 0.29001 0.30065 0.30295 0.30389 Eigenvalues --- 0.30399 1.29893 1.29897 1.29905 1.52251 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94110466D-06. Quartic linear search produced a step of 0.09634. Iteration 1 RMS(Cart)= 0.00317049 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89178 -0.00002 -0.00002 -0.00017 -0.00019 3.89158 R2 3.98480 0.00000 0.00001 0.00002 0.00003 3.98483 R3 3.89153 -0.00002 0.00002 -0.00017 -0.00015 3.89137 R4 3.98532 0.00000 0.00002 -0.00001 0.00000 3.98533 R5 4.78235 0.00006 -0.00005 0.00053 0.00048 4.78283 R6 4.78176 0.00005 0.00005 0.00046 0.00051 4.78227 R7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 R8 2.25318 0.00000 0.00000 0.00000 -0.00001 2.25317 R9 2.25723 0.00000 0.00000 0.00000 0.00000 2.25722 R10 2.25296 0.00000 -0.00001 0.00000 -0.00001 2.25295 R11 4.51900 0.00000 -0.00006 0.00028 0.00022 4.51922 R12 4.55450 -0.00002 0.00011 -0.00026 -0.00015 4.55435 R13 4.55442 -0.00001 0.00008 -0.00029 -0.00021 4.55421 R14 4.55385 -0.00001 0.00002 -0.00035 -0.00032 4.55352 R15 4.51875 -0.00001 -0.00004 0.00027 0.00023 4.51898 R16 4.55474 -0.00002 0.00015 -0.00022 -0.00007 4.55467 R17 7.22715 0.00008 0.00033 0.01421 0.01455 7.24170 A1 1.55986 0.00001 0.00008 0.00019 0.00027 1.56013 A2 1.51114 0.00003 -0.00007 -0.00035 -0.00042 1.51072 A3 1.55999 -0.00001 -0.00004 0.00003 -0.00001 1.55997 A4 1.51149 -0.00004 0.00013 -0.00028 -0.00015 1.51134 A5 1.56067 0.00001 0.00002 0.00018 0.00021 1.56087 A6 1.57997 0.00000 -0.00011 -0.00023 -0.00034 1.57963 A7 1.58119 0.00000 -0.00001 0.00000 -0.00001 1.58118 A8 1.55839 0.00003 0.00010 0.00025 0.00036 1.55875 A9 1.51248 -0.00005 -0.00001 -0.00053 -0.00054 1.51195 A10 1.58157 -0.00003 -0.00001 -0.00019 -0.00020 1.58137 A11 1.57949 0.00000 -0.00001 -0.00019 -0.00020 1.57929 A12 1.74807 0.00005 -0.00005 0.00115 0.00110 1.74917 A13 2.25537 -0.00012 -0.00001 0.00034 0.00032 2.25569 A14 1.99633 0.00007 -0.00013 -0.00018 -0.00031 1.99602 A15 2.02112 0.00006 0.00013 0.00017 0.00030 2.02143 A16 1.69930 0.00002 0.00000 -0.00014 -0.00014 1.69916 A17 1.70136 0.00003 -0.00006 0.00001 -0.00005 1.70131 A18 1.68502 -0.00008 0.00010 -0.00041 -0.00032 1.68471 A19 2.00572 -0.00005 -0.00006 -0.00033 -0.00039 2.00533 A20 2.25162 0.00002 0.00015 0.00075 0.00090 2.25251 A21 2.01460 0.00007 -0.00010 -0.00007 -0.00017 2.01443 A22 1.70124 0.00002 -0.00010 -0.00014 -0.00024 1.70101 A23 1.68461 -0.00004 0.00007 -0.00043 -0.00036 1.68425 A24 1.70151 -0.00006 0.00003 -0.00006 -0.00002 1.70148 A25 1.57929 0.00009 0.00004 -0.00098 -0.00094 1.57835 A26 1.58557 -0.00005 -0.00015 -0.00130 -0.00144 1.58413 A27 3.18700 -0.00008 0.00016 0.00019 0.00035 3.18736 A28 3.16298 0.00000 -0.00015 -0.00018 -0.00033 3.16265 A29 3.18631 -0.00004 0.00004 0.00018 0.00022 3.18653 A30 3.16147 0.00002 0.00000 -0.00002 -0.00002 3.16145 A31 3.25957 0.00002 0.00008 0.00088 0.00096 3.26053 A32 3.12032 0.00003 0.00013 0.00043 0.00056 3.12087 A33 3.14125 0.00000 0.00010 0.00007 0.00016 3.14141 A34 3.14023 0.00004 0.00009 0.00009 0.00017 3.14041 A35 3.17775 -0.00009 -0.00015 -0.00045 -0.00060 3.17715 A36 3.13931 0.00008 0.00010 0.00011 0.00021 3.13952 A37 3.17796 -0.00014 -0.00020 -0.00052 -0.00072 3.17724 D1 -3.03284 -0.00001 0.00023 -0.00040 -0.00017 -3.03301 D2 -0.87781 -0.00001 0.00005 -0.00050 -0.00045 -0.87826 D3 1.05923 -0.00002 0.00018 -0.00105 -0.00087 1.05836 D4 -1.47355 0.00000 0.00032 -0.00020 0.00012 -1.47343 D5 0.68149 0.00000 0.00014 -0.00030 -0.00016 0.68133 D6 2.61853 -0.00001 0.00026 -0.00085 -0.00058 2.61795 D7 1.69101 -0.00001 0.00027 -0.00044 -0.00017 1.69085 D8 -2.43714 -0.00001 0.00009 -0.00054 -0.00045 -2.43758 D9 -0.50010 -0.00002 0.00022 -0.00109 -0.00087 -0.50096 D10 0.10945 0.00000 0.00028 -0.00022 0.00006 0.10951 D11 2.26449 0.00000 0.00011 -0.00032 -0.00022 2.26427 D12 -2.08166 -0.00001 0.00023 -0.00087 -0.00064 -2.08230 D13 -0.63748 -0.00002 -0.00052 0.00363 0.00311 -0.63437 D14 1.52880 -0.00002 -0.00060 0.00380 0.00320 1.53200 D15 -2.57606 0.00001 -0.00050 0.00447 0.00397 -2.57210 D16 0.92256 -0.00001 -0.00049 0.00381 0.00332 0.92587 D17 3.08884 -0.00001 -0.00057 0.00398 0.00340 3.09224 D18 -1.01602 0.00001 -0.00048 0.00464 0.00417 -1.01185 D19 2.48042 0.00001 -0.00039 0.00407 0.00368 2.48410 D20 -1.63648 0.00001 -0.00047 0.00423 0.00377 -1.63272 D21 0.54184 0.00004 -0.00037 0.00490 0.00453 0.54637 D22 -2.21946 -0.00002 -0.00040 0.00385 0.00345 -2.21601 D23 -0.05318 -0.00001 -0.00048 0.00402 0.00354 -0.04964 D24 2.12515 0.00001 -0.00039 0.00469 0.00430 2.12945 D25 -0.09729 0.00000 -0.00009 -0.00160 -0.00169 -0.09898 D26 -2.36619 -0.00003 0.00012 -0.00144 -0.00132 -2.36751 D27 2.21292 0.00004 0.00003 -0.00100 -0.00097 2.21195 D28 0.00699 0.00001 0.00041 -0.00439 -0.00399 0.00300 D29 2.28951 -0.00002 0.00033 -0.00442 -0.00409 2.28542 D30 -2.28971 -0.00006 0.00039 -0.00489 -0.00450 -2.29421 D31 0.04405 0.00000 -0.00016 0.00293 0.00278 0.04683 Item Value Threshold Converged? Maximum Force 0.000143 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.016480 0.010000 NO RMS Displacement 0.003171 0.006667 YES Predicted change in Energy=-9.925440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.388102 2.308278 2.146136 2 8 0 2.038098 1.976199 4.929881 3 8 0 2.658304 4.482016 1.138779 4 8 0 -1.146103 4.720831 3.697707 5 6 0 1.450035 2.071517 3.894596 6 6 0 1.837831 3.686474 1.478750 7 6 0 -0.600965 3.841917 3.100130 8 8 0 -1.879489 0.213503 3.314357 9 6 0 -1.060784 0.957638 2.870114 10 15 0 1.759397 0.388180 1.230404 11 15 0 -1.063012 2.821791 0.137438 12 17 0 1.825152 -0.500585 -0.988804 13 17 0 4.137664 0.630241 1.536398 14 17 0 1.544445 -1.707285 2.401233 15 17 0 -1.033647 5.124038 -0.573241 16 17 0 -1.034515 1.825449 -2.036267 17 17 0 -3.439384 2.683173 0.515361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.252999 0.000000 3 O 3.300563 4.586527 0.000000 4 O 3.252932 4.380684 4.591149 0.000000 5 C 2.059338 1.194453 3.855508 3.714507 0.000000 6 C 2.108682 3.856871 1.192327 3.859731 2.931685 7 C 2.059225 3.713967 3.857390 1.194472 2.823490 8 O 3.300726 4.589608 6.598857 4.582665 3.856764 9 C 2.108944 3.857872 5.408362 3.854064 2.931639 10 P 2.530966 4.035543 4.192365 5.770734 3.166583 11 P 2.530671 5.770565 4.196096 4.035935 4.581982 12 Cl 4.447772 6.419551 5.481521 7.619378 5.532090 13 Cl 4.152927 4.211354 4.145212 7.022989 3.855091 14 Cl 4.186521 4.495087 6.414197 7.088058 4.064283 15 Cl 4.164719 7.044776 4.119916 4.291412 5.953833 16 Cl 4.444036 7.615176 5.547539 6.424496 6.434958 17 Cl 4.177274 7.070404 6.387980 4.420239 5.974929 6 7 8 9 10 6 C 0.000000 7 C 2.932705 0.000000 8 O 5.408275 3.853038 0.000000 9 C 4.217156 2.929745 1.192211 0.000000 10 P 3.308559 4.582082 4.197006 3.311548 0.000000 11 P 3.310843 3.167284 4.190778 3.307958 3.883687 12 Cl 4.860087 6.439157 5.722891 5.034510 2.391466 13 Cl 3.825325 5.934200 6.288159 5.376788 2.410059 14 Cl 5.479935 5.990400 4.030700 3.756180 2.409984 15 Cl 3.810859 3.914678 6.319986 5.405212 5.786413 16 Cl 4.906030 5.535041 5.651684 4.982605 4.532419 17 Cl 5.457447 4.010029 4.045605 3.765643 5.727617 11 12 13 14 15 11 P 0.000000 12 Cl 4.544017 0.000000 13 Cl 5.814380 3.605985 0.000000 14 Cl 5.695272 3.609331 3.596770 0.000000 15 Cl 2.409620 6.323118 7.168490 7.884227 0.000000 16 Cl 2.391339 3.832142 6.398742 6.230782 3.608482 17 Cl 2.410225 6.333575 7.916357 6.904432 3.595893 16 17 16 Cl 0.000000 17 Cl 3.609694 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 0.000733 -0.945024 -0.002041 2 8 0 -2.189566 -3.350143 -0.001638 3 8 0 -0.005626 -1.031152 -3.301474 4 8 0 2.191118 -3.349973 -0.003590 5 6 0 -1.411235 -2.444097 -0.001051 6 6 0 -0.002775 -0.974009 -2.110520 7 6 0 1.412253 -2.444361 -0.004215 8 8 0 0.009425 -1.038101 3.297362 9 6 0 0.004976 -0.978985 2.106626 10 15 0 -1.941514 0.677769 0.001230 11 15 0 1.942172 0.678277 -0.001298 12 17 0 -1.922124 3.060820 -0.198270 13 17 0 -3.605358 0.240400 -1.686584 14 17 0 -3.426620 0.533537 1.893762 15 17 0 3.562386 0.322772 -1.749094 16 17 0 1.908495 3.067716 -0.090460 17 17 0 3.477175 0.454403 1.843378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2233972 0.1517436 0.1337647 Standard basis: LANL2MB (5D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 266 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.6906100496 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -617.523947939 A.U. after 10 cycles Convg = 0.9967D-08 -V/T = 2.2366 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6676 LenC2= 678 LenP2D= 5036. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000038029 0.000000951 -0.000008828 2 8 0.000011541 -0.000045468 -0.000001191 3 8 -0.000018610 0.000001447 -0.000044531 4 8 0.000019838 0.000042017 -0.000028153 5 6 0.000003122 0.000068583 -0.000012234 6 6 0.000038682 -0.000010970 0.000046232 7 6 -0.000018096 -0.000045293 0.000017106 8 8 0.000025000 -0.000062185 -0.000017884 9 6 -0.000034949 0.000089203 0.000032524 10 15 0.000057027 -0.000046706 0.000020473 11 15 -0.000007531 -0.000045890 -0.000014820 12 17 -0.000007391 0.000013013 0.000022558 13 17 -0.000002610 -0.000027945 -0.000000732 14 17 0.000023068 0.000004769 0.000017914 15 17 -0.000003534 0.000034041 0.000005464 16 17 -0.000069059 0.000012897 -0.000016210 17 17 0.000021531 0.000017536 -0.000017688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089203 RMS 0.000032377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125081 RMS 0.000033251 Search for a local minimum. Step number 26 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 Trust test= 1.90D+00 RLast= 2.14D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00250 0.00660 0.02623 0.03053 Eigenvalues --- 0.04335 0.05674 0.07556 0.08134 0.09067 Eigenvalues --- 0.09629 0.10657 0.12144 0.13317 0.14374 Eigenvalues --- 0.14662 0.15391 0.17020 0.17416 0.18575 Eigenvalues --- 0.18602 0.18794 0.19081 0.21409 0.21681 Eigenvalues --- 0.22606 0.23913 0.24991 0.24995 0.25001 Eigenvalues --- 0.25002 0.25005 0.25034 0.25074 0.25159 Eigenvalues --- 0.25887 0.28224 0.30075 0.30324 0.30392 Eigenvalues --- 0.30582 1.29894 1.29898 1.29936 1.52440 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.25668825D-07. Quartic linear search produced a step of 0.33067. Iteration 1 RMS(Cart)= 0.00183973 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89158 -0.00001 -0.00006 -0.00011 -0.00017 3.89141 R2 3.98483 0.00000 0.00001 0.00007 0.00008 3.98492 R3 3.89137 -0.00001 -0.00005 -0.00004 -0.00009 3.89128 R4 3.98533 0.00000 0.00000 0.00004 0.00004 3.98536 R5 4.78283 0.00004 0.00016 0.00052 0.00068 4.78351 R6 4.78227 0.00003 0.00017 0.00063 0.00080 4.78307 R7 2.25719 0.00001 0.00000 0.00001 0.00001 2.25720 R8 2.25317 0.00000 0.00000 -0.00001 -0.00001 2.25316 R9 2.25722 0.00001 0.00000 0.00000 0.00000 2.25722 R10 2.25295 0.00002 0.00000 0.00000 0.00000 2.25295 R11 4.51922 -0.00001 0.00007 -0.00016 -0.00009 4.51913 R12 4.55435 0.00000 -0.00005 0.00062 0.00057 4.55492 R13 4.55421 0.00000 -0.00007 0.00068 0.00061 4.55482 R14 4.55352 0.00003 -0.00011 0.00071 0.00060 4.55413 R15 4.51898 -0.00001 0.00008 -0.00021 -0.00013 4.51884 R16 4.55467 -0.00003 -0.00002 0.00056 0.00054 4.55520 R17 7.24170 0.00004 0.00481 -0.00022 0.00459 7.24629 A1 1.56013 0.00000 0.00009 0.00018 0.00027 1.56040 A2 1.51072 0.00004 -0.00014 0.00032 0.00019 1.51091 A3 1.55997 0.00001 0.00000 -0.00006 -0.00006 1.55991 A4 1.51134 -0.00004 -0.00005 -0.00005 -0.00009 1.51125 A5 1.56087 0.00000 0.00007 0.00000 0.00007 1.56094 A6 1.57963 0.00000 -0.00011 -0.00016 -0.00028 1.57935 A7 1.58118 -0.00001 0.00000 -0.00022 -0.00022 1.58096 A8 1.55875 0.00002 0.00012 0.00035 0.00046 1.55921 A9 1.51195 -0.00004 -0.00018 -0.00017 -0.00035 1.51160 A10 1.58137 -0.00001 -0.00007 -0.00017 -0.00023 1.58114 A11 1.57929 0.00001 -0.00007 0.00015 0.00008 1.57937 A12 1.74917 0.00004 0.00036 -0.00010 0.00026 1.74943 A13 2.25569 -0.00010 0.00011 -0.00071 -0.00060 2.25509 A14 1.99602 0.00006 -0.00010 -0.00009 -0.00019 1.99583 A15 2.02143 0.00003 0.00010 0.00038 0.00048 2.02190 A16 1.69916 0.00002 -0.00005 0.00029 0.00025 1.69941 A17 1.70131 0.00005 -0.00002 0.00043 0.00041 1.70172 A18 1.68471 -0.00005 -0.00010 -0.00018 -0.00028 1.68442 A19 2.00533 -0.00004 -0.00013 -0.00066 -0.00078 2.00454 A20 2.25251 0.00003 0.00030 0.00057 0.00087 2.25338 A21 2.01443 0.00004 -0.00006 -0.00010 -0.00015 2.01428 A22 1.70101 0.00002 -0.00008 0.00026 0.00019 1.70119 A23 1.68425 -0.00001 -0.00012 -0.00002 -0.00014 1.68411 A24 1.70148 -0.00004 -0.00001 -0.00013 -0.00013 1.70135 A25 1.57835 0.00008 -0.00031 0.00079 0.00048 1.57882 A26 1.58413 -0.00005 -0.00048 -0.00056 -0.00103 1.58309 A27 3.18736 -0.00009 0.00012 -0.00061 -0.00050 3.18686 A28 3.16265 0.00001 -0.00011 -0.00023 -0.00034 3.16231 A29 3.18653 -0.00004 0.00007 -0.00043 -0.00035 3.18618 A30 3.16145 0.00002 -0.00001 0.00023 0.00023 3.16167 A31 3.26053 0.00000 0.00032 -0.00015 0.00016 3.26069 A32 3.12087 0.00002 0.00018 0.00034 0.00052 3.12139 A33 3.14141 0.00001 0.00005 0.00018 0.00024 3.14165 A34 3.14041 0.00005 0.00006 0.00053 0.00058 3.14099 A35 3.17715 -0.00007 -0.00020 -0.00078 -0.00098 3.17618 A36 3.13952 0.00007 0.00007 0.00084 0.00092 3.14044 A37 3.17724 -0.00013 -0.00024 -0.00133 -0.00156 3.17567 D1 -3.03301 0.00000 -0.00006 0.00079 0.00074 -3.03228 D2 -0.87826 0.00000 -0.00015 0.00041 0.00026 -0.87800 D3 1.05836 0.00000 -0.00029 0.00037 0.00008 1.05844 D4 -1.47343 0.00000 0.00004 0.00098 0.00102 -1.47241 D5 0.68133 0.00000 -0.00005 0.00059 0.00054 0.68187 D6 2.61795 0.00000 -0.00019 0.00056 0.00036 2.61831 D7 1.69085 -0.00001 -0.00005 0.00084 0.00079 1.69164 D8 -2.43758 0.00000 -0.00015 0.00046 0.00031 -2.43727 D9 -0.50096 -0.00001 -0.00029 0.00042 0.00013 -0.50083 D10 0.10951 -0.00001 0.00002 0.00072 0.00074 0.11026 D11 2.26427 -0.00001 -0.00007 0.00034 0.00027 2.26454 D12 -2.08230 -0.00002 -0.00021 0.00030 0.00009 -2.08221 D13 -0.63437 -0.00002 0.00103 -0.00378 -0.00275 -0.63712 D14 1.53200 0.00000 0.00106 -0.00355 -0.00249 1.52951 D15 -2.57210 0.00000 0.00131 -0.00323 -0.00192 -2.57402 D16 0.92587 -0.00002 0.00110 -0.00377 -0.00267 0.92320 D17 3.09224 0.00000 0.00113 -0.00353 -0.00241 3.08984 D18 -1.01185 0.00000 0.00138 -0.00322 -0.00184 -1.01369 D19 2.48410 0.00000 0.00122 -0.00343 -0.00221 2.48189 D20 -1.63272 0.00002 0.00125 -0.00319 -0.00195 -1.63467 D21 0.54637 0.00002 0.00150 -0.00288 -0.00139 0.54499 D22 -2.21601 -0.00001 0.00114 -0.00357 -0.00243 -2.21844 D23 -0.04964 0.00000 0.00117 -0.00334 -0.00217 -0.05181 D24 2.12945 0.00001 0.00142 -0.00303 -0.00160 2.12785 D25 -0.09898 0.00001 -0.00056 0.00076 0.00020 -0.09878 D26 -2.36751 -0.00002 -0.00044 0.00115 0.00072 -2.36680 D27 2.21195 0.00002 -0.00032 0.00123 0.00090 2.21286 D28 0.00300 0.00000 -0.00132 0.00337 0.00205 0.00505 D29 2.28542 -0.00002 -0.00135 0.00316 0.00181 2.28722 D30 -2.29421 -0.00003 -0.00149 0.00316 0.00167 -2.29254 D31 0.04683 0.00000 0.00092 -0.00199 -0.00107 0.04576 Item Value Threshold Converged? Maximum Force 0.000125 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.007394 0.010000 YES RMS Displacement 0.001840 0.006667 YES Predicted change in Energy=-4.132287D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.0593 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1087 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0592 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1089 -DE/DX = 0.0 ! ! R5 R(1,10) 2.531 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5307 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1945 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1923 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1945 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1922 -DE/DX = 0.0 ! ! R11 R(10,12) 2.3915 -DE/DX = 0.0 ! ! R12 R(10,13) 2.4101 -DE/DX = 0.0 ! ! R13 R(10,14) 2.41 -DE/DX = 0.0 ! ! R14 R(11,15) 2.4096 -DE/DX = 0.0 ! ! R15 R(11,16) 2.3913 -DE/DX = 0.0 ! ! R16 R(11,17) 2.4102 -DE/DX = 0.0 ! ! R17 R(12,16) 3.8321 -DE/DX = 0.0 ! ! A1 A(5,1,6) 89.3889 -DE/DX = 0.0 ! ! A2 A(5,1,7) 86.5581 -DE/DX = 0.0 ! ! A3 A(5,1,9) 89.3799 -DE/DX = 0.0 ! ! A4 A(5,1,10) 86.5935 -DE/DX = 0.0 ! ! A5 A(6,1,7) 89.4314 -DE/DX = 0.0 ! ! A6 A(6,1,10) 90.5059 -DE/DX = 0.0 ! ! A7 A(6,1,11) 90.5951 -DE/DX = 0.0 ! ! A8 A(7,1,9) 89.3097 -DE/DX = 0.0 ! ! A9 A(7,1,11) 86.6281 -DE/DX = 0.0 ! ! A10 A(9,1,10) 90.606 -DE/DX = 0.0 ! ! A11 A(9,1,11) 90.4866 -DE/DX = 0.0 ! ! A12 A(10,1,11) 100.2203 -DE/DX = 0.0 ! ! A13 A(1,10,12) 129.2414 -DE/DX = -0.0001 ! ! A14 A(1,10,13) 114.3636 -DE/DX = 0.0001 ! ! A15 A(1,10,14) 115.8192 -DE/DX = 0.0 ! ! A16 A(12,10,13) 97.3548 -DE/DX = 0.0 ! ! A17 A(12,10,14) 97.4779 -DE/DX = 0.0 ! ! A18 A(13,10,14) 96.5265 -DE/DX = -0.0001 ! ! A19 A(1,11,15) 114.8969 -DE/DX = 0.0 ! ! A20 A(1,11,16) 129.0595 -DE/DX = 0.0 ! ! A21 A(1,11,17) 115.4186 -DE/DX = 0.0 ! ! A22 A(15,11,16) 97.4605 -DE/DX = 0.0 ! ! A23 A(15,11,17) 96.5004 -DE/DX = 0.0 ! ! A24 A(16,11,17) 97.4879 -DE/DX = 0.0 ! ! A25 A(10,12,16) 90.4326 -DE/DX = 0.0001 ! ! A26 A(11,16,12) 90.7637 -DE/DX = 0.0 ! ! A27 L(1,5,2,10,-1) 182.6222 -DE/DX = -0.0001 ! ! A28 L(1,6,3,10,-1) 181.2065 -DE/DX = 0.0 ! ! A29 L(1,7,4,11,-1) 182.575 -DE/DX = 0.0 ! ! A30 L(1,9,8,11,-1) 181.1377 -DE/DX = 0.0 ! ! A31 L(5,1,11,6,-2) 186.8143 -DE/DX = 0.0 ! ! A32 L(6,1,9,5,-2) 178.8128 -DE/DX = 0.0 ! ! A33 L(7,1,10,5,-2) 179.9897 -DE/DX = 0.0 ! ! A34 L(1,5,2,10,-2) 179.932 -DE/DX = 0.0 ! ! A35 L(1,6,3,10,-2) 182.0374 -DE/DX = -0.0001 ! ! A36 L(1,7,4,11,-2) 179.8813 -DE/DX = 0.0001 ! ! A37 L(1,9,8,11,-2) 182.0423 -DE/DX = -0.0001 ! ! D1 D(5,1,10,12) -173.7789 -DE/DX = 0.0 ! ! D2 D(5,1,10,13) -50.3205 -DE/DX = 0.0 ! ! D3 D(5,1,10,14) 60.6396 -DE/DX = 0.0 ! ! D4 D(6,1,10,12) -84.4212 -DE/DX = 0.0 ! ! D5 D(6,1,10,13) 39.0372 -DE/DX = 0.0 ! ! D6 D(6,1,10,14) 149.9972 -DE/DX = 0.0 ! ! D7 D(9,1,10,12) 96.8784 -DE/DX = 0.0 ! ! D8 D(9,1,10,13) -139.6632 -DE/DX = 0.0 ! ! D9 D(9,1,10,14) -28.7031 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) 6.2747 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) 129.7331 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) -119.3068 -DE/DX = 0.0 ! ! D13 D(6,1,11,15) -36.3467 -DE/DX = 0.0 ! ! D14 D(6,1,11,16) 87.7772 -DE/DX = 0.0 ! ! D15 D(6,1,11,17) -147.3702 -DE/DX = 0.0 ! ! D16 D(7,1,11,15) 53.0486 -DE/DX = 0.0 ! ! D17 D(7,1,11,16) 177.1725 -DE/DX = 0.0 ! ! D18 D(7,1,11,17) -57.9749 -DE/DX = 0.0 ! ! D19 D(9,1,11,15) 142.3284 -DE/DX = 0.0 ! ! D20 D(9,1,11,16) -93.5477 -DE/DX = 0.0 ! ! D21 D(9,1,11,17) 31.3049 -DE/DX = 0.0 ! ! D22 D(10,1,11,15) -126.968 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) -2.8442 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) 122.0085 -DE/DX = 0.0 ! ! D25 D(1,10,12,16) -5.6709 -DE/DX = 0.0 ! ! D26 D(13,10,12,16) -135.6486 -DE/DX = 0.0 ! ! D27 D(14,10,12,16) 126.7355 -DE/DX = 0.0 ! ! D28 D(1,11,16,12) 0.1719 -DE/DX = 0.0 ! ! D29 D(15,11,16,12) 130.9447 -DE/DX = 0.0 ! ! D30 D(17,11,16,12) -131.4487 -DE/DX = 0.0 ! ! D31 D(10,12,16,11) 2.6832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.388102 2.308278 2.146136 2 8 0 2.038098 1.976199 4.929881 3 8 0 2.658304 4.482016 1.138779 4 8 0 -1.146103 4.720831 3.697707 5 6 0 1.450035 2.071517 3.894596 6 6 0 1.837831 3.686474 1.478750 7 6 0 -0.600965 3.841917 3.100130 8 8 0 -1.879489 0.213503 3.314357 9 6 0 -1.060784 0.957638 2.870114 10 15 0 1.759397 0.388180 1.230404 11 15 0 -1.063012 2.821791 0.137438 12 17 0 1.825152 -0.500585 -0.988804 13 17 0 4.137664 0.630241 1.536398 14 17 0 1.544445 -1.707285 2.401233 15 17 0 -1.033647 5.124038 -0.573241 16 17 0 -1.034515 1.825449 -2.036267 17 17 0 -3.439384 2.683173 0.515361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.252999 0.000000 3 O 3.300563 4.586527 0.000000 4 O 3.252932 4.380684 4.591149 0.000000 5 C 2.059338 1.194453 3.855508 3.714507 0.000000 6 C 2.108682 3.856871 1.192327 3.859731 2.931685 7 C 2.059225 3.713967 3.857390 1.194472 2.823490 8 O 3.300726 4.589608 6.598857 4.582665 3.856764 9 C 2.108944 3.857872 5.408362 3.854064 2.931639 10 P 2.530966 4.035543 4.192365 5.770734 3.166583 11 P 2.530671 5.770565 4.196096 4.035935 4.581982 12 Cl 4.447772 6.419551 5.481521 7.619378 5.532090 13 Cl 4.152927 4.211354 4.145212 7.022989 3.855091 14 Cl 4.186521 4.495087 6.414197 7.088058 4.064283 15 Cl 4.164719 7.044776 4.119916 4.291412 5.953833 16 Cl 4.444036 7.615176 5.547539 6.424496 6.434958 17 Cl 4.177274 7.070404 6.387980 4.420239 5.974929 6 7 8 9 10 6 C 0.000000 7 C 2.932705 0.000000 8 O 5.408275 3.853038 0.000000 9 C 4.217156 2.929745 1.192211 0.000000 10 P 3.308559 4.582082 4.197006 3.311548 0.000000 11 P 3.310843 3.167284 4.190778 3.307958 3.883687 12 Cl 4.860087 6.439157 5.722891 5.034510 2.391466 13 Cl 3.825325 5.934200 6.288159 5.376788 2.410059 14 Cl 5.479935 5.990400 4.030700 3.756180 2.409984 15 Cl 3.810859 3.914678 6.319986 5.405212 5.786413 16 Cl 4.906030 5.535041 5.651684 4.982605 4.532419 17 Cl 5.457447 4.010029 4.045605 3.765643 5.727617 11 12 13 14 15 11 P 0.000000 12 Cl 4.544017 0.000000 13 Cl 5.814380 3.605985 0.000000 14 Cl 5.695272 3.609331 3.596770 0.000000 15 Cl 2.409620 6.323118 7.168490 7.884227 0.000000 16 Cl 2.391339 3.832142 6.398742 6.230782 3.608482 17 Cl 2.410225 6.333575 7.916357 6.904432 3.595893 16 17 16 Cl 0.000000 17 Cl 3.609694 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 0.000733 -0.945024 -0.002041 2 8 0 -2.189566 -3.350143 -0.001638 3 8 0 -0.005626 -1.031152 -3.301474 4 8 0 2.191118 -3.349973 -0.003590 5 6 0 -1.411235 -2.444097 -0.001051 6 6 0 -0.002775 -0.974009 -2.110520 7 6 0 1.412253 -2.444361 -0.004215 8 8 0 0.009425 -1.038101 3.297362 9 6 0 0.004976 -0.978985 2.106626 10 15 0 -1.941514 0.677769 0.001230 11 15 0 1.942172 0.678277 -0.001298 12 17 0 -1.922124 3.060820 -0.198270 13 17 0 -3.605358 0.240400 -1.686584 14 17 0 -3.426620 0.533537 1.893762 15 17 0 3.562386 0.322772 -1.749094 16 17 0 1.908495 3.067716 -0.090460 17 17 0 3.477175 0.454403 1.843378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2233972 0.1517436 0.1337647 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15413 -19.15410 -19.14989 -19.14955 -10.20221 Alpha occ. eigenvalues -- -10.20190 -10.19110 -10.19103 -2.49224 -1.52509 Alpha occ. eigenvalues -- -1.52345 -1.51695 -1.17173 -1.17144 -1.16616 Alpha occ. eigenvalues -- -1.16605 -0.83795 -0.83682 -0.80284 -0.80138 Alpha occ. eigenvalues -- -0.80057 -0.80051 -0.66242 -0.65526 -0.59382 Alpha occ. eigenvalues -- -0.57824 -0.57795 -0.56438 -0.47762 -0.47316 Alpha occ. eigenvalues -- -0.47105 -0.46918 -0.46499 -0.45819 -0.45344 Alpha occ. eigenvalues -- -0.45167 -0.45148 -0.44969 -0.44811 -0.42230 Alpha occ. eigenvalues -- -0.41992 -0.41468 -0.41341 -0.40004 -0.39971 Alpha occ. eigenvalues -- -0.39942 -0.33750 -0.33561 -0.33492 -0.33410 Alpha occ. eigenvalues -- -0.32725 -0.32432 -0.32369 -0.32132 -0.32056 Alpha occ. eigenvalues -- -0.31810 -0.31732 -0.31401 -0.26688 -0.26040 Alpha occ. eigenvalues -- -0.25998 Alpha virt. eigenvalues -- -0.16280 -0.16240 -0.13801 -0.13696 -0.12901 Alpha virt. eigenvalues -- -0.11507 -0.04911 -0.04407 -0.03470 -0.02403 Alpha virt. eigenvalues -- -0.02131 -0.01023 0.01538 0.01895 0.03728 Alpha virt. eigenvalues -- 0.05107 0.11772 0.15645 0.24090 0.31980 Alpha virt. eigenvalues -- 0.51575 0.53063 0.54995 0.56602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.033851 -0.011053 -0.010730 -0.011052 0.280910 0.264777 2 O -0.011053 7.530349 0.000000 0.000001 0.514723 -0.000087 3 O -0.010730 0.000000 7.525318 0.000000 -0.000083 0.516650 4 O -0.011052 0.000001 0.000000 7.530469 -0.000161 -0.000086 5 C 0.280910 0.514723 -0.000083 -0.000161 4.965939 -0.000446 6 C 0.264777 -0.000087 0.516650 -0.000086 -0.000446 4.980555 7 C 0.280983 -0.000161 -0.000082 0.514682 0.000104 -0.000453 8 O -0.010741 0.000000 0.000000 0.000000 -0.000082 0.000000 9 C 0.264535 -0.000087 0.000000 -0.000088 -0.000496 -0.000454 10 P 0.086237 -0.000858 -0.000569 0.000005 0.002268 0.000948 11 P 0.086268 0.000005 -0.000564 -0.000857 -0.001573 0.000919 12 Cl -0.013582 0.000000 0.000000 0.000000 0.000008 -0.000021 13 Cl -0.017778 0.000027 0.000033 0.000000 -0.000913 -0.001084 14 Cl -0.017260 0.000015 0.000000 0.000000 -0.000487 0.000008 15 Cl -0.017546 0.000000 0.000034 0.000024 0.000001 -0.001130 16 Cl -0.013651 0.000000 0.000000 0.000000 0.000000 -0.000015 17 Cl -0.017424 0.000000 0.000000 0.000019 0.000001 0.000008 7 8 9 10 11 12 1 Mo 0.280983 -0.010741 0.264535 0.086237 0.086268 -0.013582 2 O -0.000161 0.000000 -0.000087 -0.000858 0.000005 0.000000 3 O -0.000082 0.000000 0.000000 -0.000569 -0.000564 0.000000 4 O 0.514682 0.000000 -0.000088 0.000005 -0.000857 0.000000 5 C 0.000104 -0.000082 -0.000496 0.002268 -0.001573 0.000008 6 C -0.000453 0.000000 -0.000454 0.000948 0.000919 -0.000021 7 C 4.965951 -0.000083 -0.000487 -0.001571 0.002269 0.000000 8 O -0.000083 7.524270 0.516925 -0.000565 -0.000577 0.000000 9 C -0.000487 0.516925 4.980356 0.000864 0.000897 -0.000003 10 P -0.001571 -0.000565 0.000864 4.181508 0.002984 0.158487 11 P 0.002269 -0.000577 0.000897 0.002984 4.181702 -0.001694 12 Cl 0.000000 0.000000 -0.000003 0.158487 -0.001694 7.066004 13 Cl 0.000001 0.000000 0.000009 0.151039 0.000040 -0.015691 14 Cl 0.000001 0.000033 -0.001309 0.150630 0.000033 -0.015706 15 Cl -0.000770 0.000000 0.000009 0.000040 0.150929 0.000000 16 Cl 0.000008 0.000000 -0.000007 -0.001737 0.158452 -0.001087 17 Cl -0.000579 0.000034 -0.001273 0.000035 0.150691 0.000000 13 14 15 16 17 1 Mo -0.017778 -0.017260 -0.017546 -0.013651 -0.017424 2 O 0.000027 0.000015 0.000000 0.000000 0.000000 3 O 0.000033 0.000000 0.000034 0.000000 0.000000 4 O 0.000000 0.000000 0.000024 0.000000 0.000019 5 C -0.000913 -0.000487 0.000001 0.000000 0.000001 6 C -0.001084 0.000008 -0.001130 -0.000015 0.000008 7 C 0.000001 0.000001 -0.000770 0.000008 -0.000579 8 O 0.000000 0.000033 0.000000 0.000000 0.000034 9 C 0.000009 -0.001309 0.000009 -0.000007 -0.001273 10 P 0.151039 0.150630 0.000040 -0.001737 0.000035 11 P 0.000040 0.000033 0.150929 0.158452 0.150691 12 Cl -0.015691 -0.015706 0.000000 -0.001087 0.000000 13 Cl 7.118078 -0.015987 0.000000 0.000000 0.000000 14 Cl -0.015987 7.115365 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.116918 -0.015624 -0.016034 16 Cl 0.000000 0.000000 -0.015624 7.066085 -0.015663 17 Cl 0.000000 0.000000 -0.016034 -0.015663 7.116279 Mulliken atomic charges: 1 1 Mo -0.156744 2 O -0.032874 3 O -0.030007 4 O -0.032955 5 C 0.240287 6 C 0.239912 7 C 0.240190 8 O -0.029215 9 C 0.240609 10 P 0.270256 11 P 0.270076 12 Cl -0.176714 13 Cl -0.217776 14 Cl -0.215336 15 Cl -0.216851 16 Cl -0.176762 17 Cl -0.216094 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -0.156744 2 O -0.032874 3 O -0.030007 4 O -0.032955 5 C 0.240287 6 C 0.239912 7 C 0.240190 8 O -0.029215 9 C 0.240609 10 P 0.270256 11 P 0.270076 12 Cl -0.176714 13 Cl -0.217776 14 Cl -0.215336 15 Cl -0.216851 16 Cl -0.176762 17 Cl -0.216094 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4980.7951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0066 Y= -7.7297 Z= -0.0281 Tot= 7.7297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.7125 YY= -160.1447 ZZ= -162.6705 XY= -0.0166 XZ= 0.0033 YZ= -0.1922 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8699 YY= 11.6979 ZZ= 9.1721 XY= -0.0166 XZ= 0.0033 YZ= -0.1922 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0859 YYY= -90.3425 ZZZ= -1.3112 XYY= 0.0423 XXY= -47.0119 XXZ= 0.4492 XZZ= -0.0576 YZZ= -26.8091 YYZ= 0.3755 XYZ= 0.3645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5736.3952 YYYY= -2855.8689 ZZZZ= -2002.6499 XXXY= -0.3777 XXXZ= -0.9966 YYYX= -0.1362 YYYZ= -0.6199 ZZZX= 0.8838 ZZZY= -1.1658 XXYY= -1407.7941 XXZZ= -1288.3115 YYZZ= -801.5454 XXYZ= -2.7174 YYXZ= 0.0977 ZZXY= 0.0176 N-N= 9.656906100496D+02 E-N=-3.316699529088D+03 KE= 4.993854156162D+02 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2MB|C4Cl6Mo1O4P2|PCUSER|08-Mar-2011|0||# opt=loose b3lyp/lanl2mb geom=connectivity||Cis Opt1||0,1|Mo,0.38810220 9,2.3082783547,2.1461355181|O,2.0380980386,1.9761986782,4.9298811237|O ,2.6583038484,4.4820164648,1.1387794561|O,-1.146103173,4.7208307425,3. 6977065981|C,1.4500354447,2.0715174952,3.8945960809|C,1.8378308601,3.6 864735481,1.4787503576|C,-0.6009654021,3.8419168604,3.1001295884|O,-1. 8794885084,0.2135026354,3.3143569447|C,-1.0607841964,0.9576380215,2.87 01135698|P,1.7593965196,0.3881804993,1.2304038135|P,-1.0630115635,2.82 17906912,0.137437531|Cl,1.8251521909,-0.5005851769,-0.9888040912|Cl,4. 1376643937,0.630241411,1.5363982036|Cl,1.5444452744,-1.7072852628,2.40 1232649|Cl,-1.033646956,5.1240383458,-0.5732409668|Cl,-1.034515097,1.8 254486619,-2.0362671095|Cl,-3.4393837677,2.6831727209,0.5153610415||Ve rsion=IA32W-G03RevE.01|State=1-A|HF=-617.5239479|RMSD=9.967e-009|RMSF= 3.238e-005|Thermal=0.|Dipole=0.078426,1.3236354,2.736823|PG=C01 [X(C4C l6Mo1O4P2)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 41 minutes 0.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 08 16:49:50 2011.