Entering Link 1 = C:\G03W\l1.exe PID= 3004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Mar-2011 ****************************************** %chk=OmofolarinDuduyemiMOtrans.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Trans Optmisation new geometry ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 O 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 1 B4 4 A3 2 D2 0 O 5 B5 1 A4 4 D3 0 O 4 B6 1 A5 2 D4 0 C 5 B7 1 A6 4 D5 0 O 8 B8 5 A7 1 D6 0 P 1 B9 8 A8 5 D7 0 Cl 10 B10 1 A9 8 D8 0 Cl 10 B11 1 A10 8 D9 0 Cl 10 B12 1 A11 8 D10 0 P 1 B13 8 A12 5 D11 0 Cl 14 B14 1 A13 8 D12 0 Cl 14 B15 1 A14 8 D13 0 Cl 14 B16 1 A15 8 D14 0 Variables: B1 2.10865 B2 1.19208 B3 2.10865 B4 2.10865 B5 1.19208 B6 1.19208 B7 2.97992 B8 1.19208 B9 2.48126 B10 2.40347 B11 2.4026 B12 2.40262 B13 2.48126 B14 2.4026 B15 2.40347 B16 2.40262 A1 179.92372 A2 89.91733 A3 90.08267 A4 179.92372 A5 179.92391 A6 45.0413 A7 134.88964 A8 89.3384 A9 118.19348 A10 120.39167 A11 120.3632 A12 90.6616 A13 120.39167 A14 118.19348 A15 120.3632 D1 -24.65995 D2 -180. D3 -155.34005 D4 24.95459 D5 180. D6 179.95469 D7 -89.35069 D8 2.8 D9 139.63 D10 -140.75 D11 90.64931 D12 -1.68 D13 134.89437 D14 -141.87 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1086 estimate D2E/DX2 ! ! R2 R(1,4) 2.1086 estimate D2E/DX2 ! ! R3 R(1,5) 2.1086 estimate D2E/DX2 ! ! R4 R(1,8) 2.1086 estimate D2E/DX2 ! ! R5 R(1,10) 2.4813 estimate D2E/DX2 ! ! R6 R(1,14) 2.4813 estimate D2E/DX2 ! ! R7 R(2,3) 1.1921 estimate D2E/DX2 ! ! R8 R(4,7) 1.1921 estimate D2E/DX2 ! ! R9 R(5,6) 1.1921 estimate D2E/DX2 ! ! R10 R(8,9) 1.1921 estimate D2E/DX2 ! ! R11 R(10,11) 2.4035 estimate D2E/DX2 ! ! R12 R(10,12) 2.4026 estimate D2E/DX2 ! ! R13 R(10,13) 2.4026 estimate D2E/DX2 ! ! R14 R(14,15) 2.4026 estimate D2E/DX2 ! ! R15 R(14,16) 2.4035 estimate D2E/DX2 ! ! R16 R(14,17) 2.4026 estimate D2E/DX2 ! ! A1 A(2,1,4) 89.9173 estimate D2E/DX2 ! ! A2 A(2,1,8) 90.0827 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.6502 estimate D2E/DX2 ! ! A4 A(2,1,14) 89.3498 estimate D2E/DX2 ! ! A5 A(4,1,5) 90.0827 estimate D2E/DX2 ! ! A6 A(4,1,10) 90.6616 estimate D2E/DX2 ! ! A7 A(4,1,14) 89.3384 estimate D2E/DX2 ! ! A8 A(5,1,8) 89.9173 estimate D2E/DX2 ! ! A9 A(5,1,10) 89.3498 estimate D2E/DX2 ! ! A10 A(5,1,14) 90.6502 estimate D2E/DX2 ! ! A11 A(8,1,10) 89.3384 estimate D2E/DX2 ! ! A12 A(8,1,14) 90.6616 estimate D2E/DX2 ! ! A13 A(1,10,11) 118.1935 estimate D2E/DX2 ! ! A14 A(1,10,12) 120.3917 estimate D2E/DX2 ! ! A15 A(1,10,13) 120.3632 estimate D2E/DX2 ! ! A16 A(11,10,12) 108.3881 estimate D2E/DX2 ! ! A17 A(11,10,13) 111.8939 estimate D2E/DX2 ! ! A18 A(12,10,13) 67.0563 estimate D2E/DX2 ! ! A19 A(1,14,15) 120.3917 estimate D2E/DX2 ! ! A20 A(1,14,16) 118.1935 estimate D2E/DX2 ! ! A21 A(1,14,17) 120.3632 estimate D2E/DX2 ! ! A22 A(15,14,16) 108.2477 estimate D2E/DX2 ! ! A23 A(15,14,17) 108.4214 estimate D2E/DX2 ! ! A24 A(16,14,17) 70.8291 estimate D2E/DX2 ! ! A25 L(1,2,3,14,-1) 180.031 estimate D2E/DX2 ! ! A26 L(1,4,7,14,-1) 180.0313 estimate D2E/DX2 ! ! A27 L(1,5,6,10,-1) 180.031 estimate D2E/DX2 ! ! A28 L(1,8,9,10,-1) 180.0313 estimate D2E/DX2 ! ! A29 L(2,1,5,4,-2) 180.0 estimate D2E/DX2 ! ! A30 L(4,1,8,2,-2) 180.0 estimate D2E/DX2 ! ! A31 L(10,1,14,2,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,2,3,14,-2) 180.091 estimate D2E/DX2 ! ! A33 L(1,4,7,14,-2) 179.9095 estimate D2E/DX2 ! ! A34 L(1,5,6,10,-2) 179.909 estimate D2E/DX2 ! ! A35 L(1,8,9,10,-2) 180.0905 estimate D2E/DX2 ! ! D1 D(2,1,10,11) 92.8752 estimate D2E/DX2 ! ! D2 D(2,1,10,12) -130.2948 estimate D2E/DX2 ! ! D3 D(2,1,10,13) -50.6748 estimate D2E/DX2 ! ! D4 D(4,1,10,11) -177.2 estimate D2E/DX2 ! ! D5 D(4,1,10,12) -40.37 estimate D2E/DX2 ! ! D6 D(4,1,10,13) 39.25 estimate D2E/DX2 ! ! D7 D(5,1,10,11) -87.1248 estimate D2E/DX2 ! ! D8 D(5,1,10,12) 49.7052 estimate D2E/DX2 ! ! D9 D(5,1,10,13) 129.3252 estimate D2E/DX2 ! ! D10 D(8,1,10,11) 2.8 estimate D2E/DX2 ! ! D11 D(8,1,10,12) 139.63 estimate D2E/DX2 ! ! D12 D(8,1,10,13) -140.75 estimate D2E/DX2 ! ! D13 D(11,10,14,15) 1.12 estimate D2E/DX2 ! ! D14 D(11,10,14,16) 137.6944 estimate D2E/DX2 ! ! D15 D(11,10,14,17) -139.07 estimate D2E/DX2 ! ! D16 D(12,10,14,15) 137.95 estimate D2E/DX2 ! ! D17 D(12,10,14,16) -85.4756 estimate D2E/DX2 ! ! D18 D(12,10,14,17) -2.24 estimate D2E/DX2 ! ! D19 D(13,10,14,15) -142.43 estimate D2E/DX2 ! ! D20 D(13,10,14,16) -5.8556 estimate D2E/DX2 ! ! D21 D(13,10,14,17) 77.38 estimate D2E/DX2 ! ! D22 D(2,1,14,15) -91.7552 estimate D2E/DX2 ! ! D23 D(2,1,14,16) 44.8192 estimate D2E/DX2 ! ! D24 D(2,1,14,17) 128.0548 estimate D2E/DX2 ! ! D25 D(4,1,14,15) 178.32 estimate D2E/DX2 ! ! D26 D(4,1,14,16) -45.1056 estimate D2E/DX2 ! ! D27 D(4,1,14,17) 38.13 estimate D2E/DX2 ! ! D28 D(5,1,14,15) 88.2448 estimate D2E/DX2 ! ! D29 D(5,1,14,16) -135.1808 estimate D2E/DX2 ! ! D30 D(5,1,14,17) -51.9452 estimate D2E/DX2 ! ! D31 D(8,1,14,15) -1.68 estimate D2E/DX2 ! ! D32 D(8,1,14,16) 134.8944 estimate D2E/DX2 ! ! D33 D(8,1,14,17) -141.87 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 94 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.108648 3 8 0 0.001587 0.000000 3.300723 4 6 0 1.916335 0.879793 0.003042 5 6 0 0.000000 0.000000 -2.108648 6 8 0 -0.001587 0.000000 -3.300723 7 8 0 2.999969 1.376557 0.006198 8 6 0 -1.916335 -0.879793 -0.003042 9 8 0 -2.999969 -1.376557 -0.006198 10 15 0 1.009124 -2.266610 -0.028158 11 17 0 -0.462306 -4.163286 -0.147293 12 17 0 2.941344 -2.720146 -1.382166 13 17 0 2.974127 -2.737400 1.271723 14 15 0 -1.009124 2.266610 0.028158 15 17 0 -3.396163 2.535092 -0.021521 16 17 0 -0.099942 3.895621 1.543544 17 17 0 -0.017686 4.053200 -1.235849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108648 0.000000 3 O 3.300723 1.192076 0.000000 4 C 2.108646 2.979925 3.913438 0.000000 5 C 2.108648 4.217296 5.409371 2.984227 0.000000 6 O 3.300723 5.409371 6.601446 3.920118 1.192076 7 O 3.300721 3.913441 4.662521 1.192076 3.920114 8 C 2.108646 2.984227 3.920118 4.217291 2.979925 9 O 3.300721 3.920114 4.673325 5.409367 3.913441 10 P 2.481259 3.274415 4.151398 3.274731 3.237946 11 Cl 4.191465 4.757725 5.425584 5.577920 4.625321 12 Cl 4.238052 5.313801 6.162046 3.991116 4.071667 13 Cl 4.237460 4.127860 4.521746 3.976500 5.269316 14 P 2.481259 3.237946 4.107157 3.237624 3.274415 15 Cl 4.238052 4.743231 5.385973 5.564464 4.724058 16 Cl 4.191465 3.937663 4.274792 3.941286 5.340820 17 Cl 4.237460 5.254941 6.083526 3.917371 4.146145 6 7 8 9 10 6 O 0.000000 7 O 4.673325 0.000000 8 C 3.913438 5.409367 0.000000 9 O 4.662521 6.601443 1.192076 0.000000 10 P 4.107157 4.151784 3.237624 4.106764 0.000000 11 Cl 5.243028 6.534583 3.593930 3.771671 2.403473 12 Cl 4.443073 4.325964 5.374563 6.244816 2.402604 13 Cl 6.103727 4.304284 5.384454 6.258977 2.402617 14 P 4.151398 4.106764 3.274731 4.151784 4.962518 15 Cl 5.357519 6.500268 3.721784 3.931692 6.516360 16 Cl 6.217110 4.280019 5.338145 6.213511 6.455491 17 Cl 4.548889 4.220585 5.427624 6.315720 6.515586 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.897744 0.000000 13 Cl 3.981938 2.654147 0.000000 14 P 6.455491 6.516360 6.515586 0.000000 15 Cl 7.313796 8.344632 8.369722 2.402604 0.000000 16 Cl 8.242343 7.847138 7.315787 2.403473 3.894296 17 Cl 8.300198 7.392934 7.832694 2.402617 3.897866 16 17 16 Cl 0.000000 17 Cl 2.785072 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 -0.000444 0.156820 -0.005402 2 6 0 -0.057377 0.055873 -2.110862 3 8 0 -0.088913 -0.002642 -3.301083 4 6 0 -0.018426 -1.949451 0.093023 5 6 0 0.056489 0.257766 2.100059 6 8 0 0.088026 0.316281 3.290280 7 8 0 -0.027963 -3.140257 0.147214 8 6 0 0.017539 2.263090 -0.103826 9 8 0 0.027076 3.453896 -0.158017 10 15 0 2.480500 0.162492 -0.044559 11 17 0 3.611113 2.283394 -0.057504 12 17 0 3.721626 -1.349499 1.350430 13 17 0 3.679126 -1.499402 -1.299140 14 15 0 -2.481387 0.151148 0.033756 15 17 0 -3.702030 2.220512 0.017301 16 17 0 -3.635750 -1.414776 -1.377631 17 17 0 -3.670744 -1.420988 1.407214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2787416 0.1288753 0.1173223 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.6006352148 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3122 LenP2D= 11945. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -623.460686297 A.U. after 26 cycles Convg = 0.5089D-09 -V/T = 2.2206 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30024 -19.30020 -19.29765 -19.29388 -10.39235 Alpha occ. eigenvalues -- -10.39220 -10.38956 -10.38634 -2.55452 -1.58384 Alpha occ. eigenvalues -- -1.57787 -1.57418 -1.20426 -1.20363 -1.20165 Alpha occ. eigenvalues -- -1.19729 -0.87255 -0.86965 -0.84499 -0.84252 Alpha occ. eigenvalues -- -0.80955 -0.80391 -0.68769 -0.67398 -0.63392 Alpha occ. eigenvalues -- -0.61936 -0.61277 -0.60830 -0.52916 -0.51759 Alpha occ. eigenvalues -- -0.51551 -0.51173 -0.50968 -0.50808 -0.50731 Alpha occ. eigenvalues -- -0.50481 -0.50094 -0.49615 -0.47056 -0.46859 Alpha occ. eigenvalues -- -0.45716 -0.45607 -0.44522 -0.42550 -0.42472 Alpha occ. eigenvalues -- -0.41562 -0.38631 -0.38014 -0.36590 -0.36430 Alpha occ. eigenvalues -- -0.36408 -0.36089 -0.35876 -0.35536 -0.33827 Alpha occ. eigenvalues -- -0.33401 -0.30991 -0.30748 -0.30667 -0.30187 Alpha occ. eigenvalues -- -0.28850 Alpha virt. eigenvalues -- -0.22756 -0.20296 -0.19617 -0.15963 -0.15500 Alpha virt. eigenvalues -- -0.12678 -0.12043 -0.11831 -0.11512 -0.10980 Alpha virt. eigenvalues -- -0.07368 -0.06573 -0.06193 -0.05462 -0.04197 Alpha virt. eigenvalues -- -0.02611 0.01264 0.01494 0.02329 0.03554 Alpha virt. eigenvalues -- 0.18054 0.18737 0.21072 0.21504 0.21592 Alpha virt. eigenvalues -- 0.25499 0.26388 0.26807 0.26868 0.28053 Alpha virt. eigenvalues -- 0.30210 0.31682 0.33657 0.33817 0.34756 Alpha virt. eigenvalues -- 0.38130 0.42564 0.42662 0.44150 0.45690 Alpha virt. eigenvalues -- 0.47526 0.48838 0.49387 0.51892 0.53692 Alpha virt. eigenvalues -- 0.55466 0.56799 0.59611 0.60801 0.61148 Alpha virt. eigenvalues -- 0.62908 0.63415 0.65200 0.66538 0.67011 Alpha virt. eigenvalues -- 0.67563 0.67830 0.68727 0.69431 0.69995 Alpha virt. eigenvalues -- 0.70952 0.71269 0.71651 0.71954 0.72136 Alpha virt. eigenvalues -- 0.73141 0.74734 0.74963 0.75619 0.75830 Alpha virt. eigenvalues -- 0.76470 0.77305 0.77501 0.77662 0.80303 Alpha virt. eigenvalues -- 0.81282 0.83119 0.86062 0.88687 0.89919 Alpha virt. eigenvalues -- 0.90351 1.12502 1.14429 1.18146 1.62422 Alpha virt. eigenvalues -- 1.71846 1.72694 1.73613 5.50200 6.07848 Alpha virt. eigenvalues -- 6.12708 6.61108 6.89701 7.01264 10.38133 Alpha virt. eigenvalues -- 14.33473 15.85083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.879014 0.040941 0.002867 0.016144 0.043980 0.003035 2 C 0.040941 5.252676 0.596600 0.007734 -0.011384 0.000017 3 O 0.002867 0.596600 7.483107 -0.000165 0.000018 0.000000 4 C 0.016144 0.007734 -0.000165 5.273863 0.007427 -0.000152 5 C 0.043980 -0.011384 0.000018 0.007427 5.249004 0.596237 6 O 0.003035 0.000017 0.000000 -0.000152 0.596237 7.484468 7 O 0.008959 -0.000444 0.000023 0.591036 -0.000416 0.000022 8 C 0.025639 0.003014 -0.000261 -0.009595 0.004079 -0.000290 9 O 0.006637 -0.000373 0.000024 0.000018 -0.000388 0.000025 10 P 0.075260 -0.000267 -0.000860 -0.006574 -0.002465 -0.000860 11 Cl -0.046206 0.000445 0.000003 -0.000013 0.000584 0.000004 12 Cl -0.025203 0.000255 0.000000 0.002253 0.001246 0.000047 13 Cl -0.026784 0.001074 0.000051 0.002498 0.000290 0.000000 14 P 0.075955 -0.002932 -0.000869 -0.009228 -0.000415 -0.000855 15 Cl -0.042901 0.000482 0.000003 -0.000003 0.000525 0.000004 16 Cl -0.028054 0.001677 0.000029 0.002395 0.000212 0.000000 17 Cl -0.027235 0.000278 0.000000 0.002902 0.000959 0.000048 7 8 9 10 11 12 1 Mo 0.008959 0.025639 0.006637 0.075260 -0.046206 -0.025203 2 C -0.000444 0.003014 -0.000373 -0.000267 0.000445 0.000255 3 O 0.000023 -0.000261 0.000024 -0.000860 0.000003 0.000000 4 C 0.591036 -0.009595 0.000018 -0.006574 -0.000013 0.002253 5 C -0.000416 0.004079 -0.000388 -0.002465 0.000584 0.001246 6 O 0.000022 -0.000290 0.000025 -0.000860 0.000004 0.000047 7 O 7.484725 0.000017 0.000000 -0.000807 0.000000 -0.000034 8 C 0.000017 5.293794 0.590087 -0.006998 0.005934 0.000018 9 O 0.000000 0.590087 7.490588 -0.001085 -0.000660 0.000000 10 P -0.000807 -0.006998 -0.001085 4.115999 0.174726 0.156420 11 Cl 0.000000 0.005934 -0.000660 0.174726 7.011656 -0.009120 12 Cl -0.000034 0.000018 0.000000 0.156420 -0.009120 7.197092 13 Cl -0.000043 0.000021 0.000000 0.154912 -0.006881 -0.182101 14 P -0.000848 -0.004478 -0.000989 -0.004210 0.000021 0.000014 15 Cl 0.000000 0.005139 -0.000302 0.000017 0.000000 0.000000 16 Cl -0.000048 0.000027 0.000000 0.000018 0.000000 0.000000 17 Cl -0.000067 0.000024 0.000000 0.000014 0.000000 0.000000 13 14 15 16 17 1 Mo -0.026784 0.075955 -0.042901 -0.028054 -0.027235 2 C 0.001074 -0.002932 0.000482 0.001677 0.000278 3 O 0.000051 -0.000869 0.000003 0.000029 0.000000 4 C 0.002498 -0.009228 -0.000003 0.002395 0.002902 5 C 0.000290 -0.000415 0.000525 0.000212 0.000959 6 O 0.000000 -0.000855 0.000004 0.000000 0.000048 7 O -0.000043 -0.000848 0.000000 -0.000048 -0.000067 8 C 0.000021 -0.004478 0.005139 0.000027 0.000024 9 O 0.000000 -0.000989 -0.000302 0.000000 0.000000 10 P 0.154912 -0.004210 0.000017 0.000018 0.000014 11 Cl -0.006881 0.000021 0.000000 0.000000 0.000000 12 Cl -0.182101 0.000014 0.000000 0.000000 0.000000 13 Cl 7.195999 0.000014 0.000000 0.000000 0.000000 14 P 0.000014 4.106275 0.173751 0.158562 0.159343 15 Cl 0.000000 0.173751 7.012197 -0.009191 -0.009147 16 Cl 0.000000 0.158562 -0.009191 7.145504 -0.128777 17 Cl 0.000000 0.159343 -0.009147 -0.128777 7.139928 Mulliken atomic charges: 1 1 Mo 0.017952 2 C 0.110207 3 O -0.080569 4 C 0.119459 5 C 0.110508 6 O -0.081750 7 O -0.082077 8 C 0.093828 9 O -0.083582 10 P 0.346758 11 Cl -0.130493 12 Cl -0.140886 13 Cl -0.139049 14 P 0.350888 15 Cl -0.130572 16 Cl -0.142354 17 Cl -0.138268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.017952 2 C 0.110207 3 O -0.080569 4 C 0.119459 5 C 0.110508 6 O -0.081750 7 O -0.082077 8 C 0.093828 9 O -0.083582 10 P 0.346758 11 Cl -0.130493 12 Cl -0.140886 13 Cl -0.139049 14 P 0.350888 15 Cl -0.130572 16 Cl -0.142354 17 Cl -0.138268 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4913.0531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0216 Y= 1.8597 Z= -0.0514 Tot= 1.8606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.1970 YY= -174.0068 ZZ= -173.5303 XY= -0.0230 XZ= -0.5667 YZ= -0.1509 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2856 YY= 4.9046 ZZ= 5.3810 XY= -0.0230 XZ= -0.5667 YZ= -0.1509 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0475 YYY= -8.2633 ZZZ= -0.3629 XYY= 0.1991 XXY= 16.1973 XXZ= -0.7843 XZZ= -1.1201 YZZ= 7.2318 YYZ= 0.6913 XYZ= -0.5577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7426.8851 YYYY= -2600.0356 ZZZZ= -1871.8782 XXXY= -1.8687 XXXZ= -0.6870 YYYX= -4.2357 YYYZ= 8.4095 ZZZX= -3.4453 ZZZY= -9.8112 XXYY= -1602.7869 XXZZ= -1520.1697 YYZZ= -686.6294 XXYZ= -2.2586 YYXZ= 2.8683 ZZXY= 2.4908 N-N= 9.666006352148D+02 E-N=-3.335218607572D+03 KE= 5.107673723672D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3122 LenP2D= 11945. 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 -0.010023195 -0.004247468 -0.000357566 2 6 0.002050316 0.000613325 0.029607401 3 8 -0.000493769 -0.000232144 -0.041506974 4 6 0.026528808 0.011370012 0.000174651 5 6 0.001425274 0.001108781 -0.029086880 6 8 -0.000286714 -0.000177692 0.041138088 7 8 -0.039311119 -0.017949402 -0.000144202 8 6 -0.024040091 -0.010219802 -0.000257291 9 8 0.037123139 0.017206518 0.000194008 10 15 0.032707536 -0.015370088 -0.003099202 11 17 0.021481114 0.019649936 0.002105536 12 17 -0.027978689 0.004106722 -0.056578601 13 17 -0.026603675 0.002161063 0.057751877 14 15 0.009848067 0.035762082 0.003180117 15 17 0.028941928 0.000190184 0.000606877 16 17 -0.016687740 -0.023714160 0.031473634 17 17 -0.014681190 -0.020257866 -0.035201474 ------------------------------------------------------------------- Cartesian Forces: Max 0.057751877 RMS 0.022777143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086322559 RMS 0.023206592 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01822 0.01888 0.03973 Eigenvalues --- 0.04041 0.06422 0.06422 0.10135 0.10186 Eigenvalues --- 0.10186 0.11452 0.11452 0.11475 0.11475 Eigenvalues --- 0.11475 0.11475 0.13711 0.13711 0.13711 Eigenvalues --- 0.13711 0.16180 0.22394 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.08907 1.08907 1.08908 1.08908 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45405061D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.06882953 RMS(Int)= 0.00221402 Iteration 2 RMS(Cart)= 0.00222103 RMS(Int)= 0.00019405 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00019404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98477 -0.01190 0.00000 -0.01654 -0.01654 3.96823 R2 3.98476 -0.01436 0.00000 -0.01996 -0.01996 3.96480 R3 3.98477 -0.01205 0.00000 -0.01675 -0.01675 3.96802 R4 3.98476 -0.01480 0.00000 -0.02058 -0.02058 3.96419 R5 4.68890 -0.00980 0.00000 -0.01556 -0.01556 4.67334 R6 4.68890 -0.01034 0.00000 -0.01643 -0.01643 4.67247 R7 2.25270 -0.04151 0.00000 -0.01320 -0.01320 2.23949 R8 2.25270 -0.04322 0.00000 -0.01375 -0.01375 2.23895 R9 2.25270 -0.04114 0.00000 -0.01309 -0.01309 2.23961 R10 2.25270 -0.04092 0.00000 -0.01302 -0.01302 2.23968 R11 4.54191 -0.02876 0.00000 -0.04345 -0.04345 4.49845 R12 4.54026 0.00861 0.00000 0.01299 0.01299 4.55326 R13 4.54029 0.00906 0.00000 0.01368 0.01368 4.55397 R14 4.54026 -0.02875 0.00000 -0.04339 -0.04339 4.49688 R15 4.54191 -0.00254 0.00000 -0.00384 -0.00384 4.53807 R16 4.54029 -0.00260 0.00000 -0.00393 -0.00393 4.53636 A1 1.56935 -0.00064 0.00000 -0.00121 -0.00122 1.56814 A2 1.57224 0.00064 0.00000 0.00122 0.00122 1.57346 A3 1.58214 -0.00104 0.00000 -0.00099 -0.00102 1.58113 A4 1.55945 0.00024 0.00000 0.00028 0.00026 1.55971 A5 1.57224 -0.00060 0.00000 -0.00112 -0.00111 1.57112 A6 1.58234 -0.01432 0.00000 -0.01298 -0.01300 1.56934 A7 1.55925 -0.01152 0.00000 -0.01020 -0.01022 1.54903 A8 1.56935 0.00060 0.00000 0.00112 0.00111 1.57047 A9 1.55945 0.00111 0.00000 0.00106 0.00106 1.56051 A10 1.58214 -0.00031 0.00000 -0.00035 -0.00036 1.58179 A11 1.55925 0.01470 0.00000 0.01335 0.01338 1.57262 A12 1.58234 0.01114 0.00000 0.00982 0.00984 1.59219 A13 2.06287 0.03296 0.00000 0.01900 0.01823 2.08109 A14 2.10123 -0.06039 0.00000 -0.05264 -0.05261 2.04862 A15 2.10073 -0.05621 0.00000 -0.04839 -0.04847 2.05227 A16 1.89173 0.00686 0.00000 -0.00202 -0.00248 1.88925 A17 1.95292 0.00620 0.00000 -0.00202 -0.00257 1.95035 A18 1.17035 0.08632 0.00000 0.12220 0.12313 1.29349 A19 2.10123 0.02139 0.00000 0.01168 0.01135 2.11258 A20 2.06287 -0.03992 0.00000 -0.03433 -0.03433 2.02853 A21 2.10073 -0.03626 0.00000 -0.03109 -0.03112 2.06961 A22 1.88928 0.00452 0.00000 -0.00214 -0.00236 1.88692 A23 1.89231 0.00292 0.00000 -0.00258 -0.00280 1.88951 A24 1.23620 0.05984 0.00000 0.08437 0.08474 1.32094 A25 3.14213 0.00008 0.00000 0.00008 0.00008 3.14221 A26 3.14214 -0.00015 0.00000 -0.00015 -0.00015 3.14199 A27 3.14213 -0.00005 0.00000 -0.00005 -0.00005 3.14208 A28 3.14214 0.00039 0.00000 0.00039 0.00039 3.14252 A29 3.14159 0.00006 0.00000 0.00004 0.00004 3.14164 A30 3.14159 -0.00038 0.00000 -0.00037 -0.00037 3.14122 A31 3.14159 -0.02585 0.00000 -0.02318 -0.02322 3.11838 A32 3.14318 -0.00085 0.00000 -0.00085 -0.00085 3.14233 A33 3.14001 0.00005 0.00000 0.00005 0.00005 3.14007 A34 3.14000 -0.00066 0.00000 -0.00066 -0.00066 3.13935 A35 3.14317 -0.00015 0.00000 -0.00014 -0.00014 3.14303 D1 1.62098 0.00049 0.00000 0.00030 0.00030 1.62128 D2 -2.27407 -0.02497 0.00000 -0.05040 -0.05011 -2.32418 D3 -0.88444 0.02665 0.00000 0.05396 0.05370 -0.83074 D4 -3.09272 -0.00032 0.00000 -0.00107 -0.00106 -3.09379 D5 -0.70459 -0.02579 0.00000 -0.05177 -0.05147 -0.75606 D6 0.68504 0.02583 0.00000 0.05259 0.05234 0.73738 D7 -1.52062 -0.00075 0.00000 -0.00203 -0.00203 -1.52265 D8 0.86752 -0.02622 0.00000 -0.05273 -0.05244 0.81508 D9 2.25715 0.02540 0.00000 0.05163 0.05137 2.30852 D10 0.04887 -0.00033 0.00000 -0.00108 -0.00107 0.04780 D11 2.43700 -0.02580 0.00000 -0.05178 -0.05148 2.38553 D12 -2.45655 0.02582 0.00000 0.05258 0.05233 -2.40422 D13 0.01955 -0.00015 0.00000 -0.00107 -0.00105 0.01849 D14 2.40322 -0.01391 0.00000 -0.03306 -0.03313 2.37009 D15 -2.42723 0.01326 0.00000 0.03115 0.03120 -2.39603 D16 2.40768 -0.02068 0.00000 -0.04734 -0.04738 2.36031 D17 -1.49183 -0.03443 0.00000 -0.07933 -0.07945 -1.57128 D18 -0.03910 -0.00726 0.00000 -0.01512 -0.01512 -0.05422 D19 -2.48587 0.02125 0.00000 0.04833 0.04834 -2.43754 D20 -0.10220 0.00749 0.00000 0.01633 0.01626 -0.08594 D21 1.35054 0.03466 0.00000 0.08055 0.08059 1.43113 D22 -1.60143 -0.00049 0.00000 -0.00123 -0.00123 -1.60266 D23 0.78224 -0.01901 0.00000 -0.03750 -0.03733 0.74491 D24 2.23498 0.01778 0.00000 0.03534 0.03520 2.27018 D25 3.11227 0.00003 0.00000 -0.00013 -0.00012 3.11215 D26 -0.78724 -0.01849 0.00000 -0.03639 -0.03622 -0.82346 D27 0.66549 0.01829 0.00000 0.03644 0.03631 0.70181 D28 1.54016 0.00075 0.00000 0.00110 0.00110 1.54127 D29 -2.35935 -0.01776 0.00000 -0.03517 -0.03500 -2.39435 D30 -0.90661 0.01902 0.00000 0.03767 0.03753 -0.86908 D31 -0.02932 0.00003 0.00000 -0.00012 -0.00011 -0.02944 D32 2.35435 -0.01849 0.00000 -0.03639 -0.03621 2.31814 D33 -2.47610 0.01830 0.00000 0.03644 0.03632 -2.43978 Item Value Threshold Converged? Maximum Force 0.086323 0.000450 NO RMS Force 0.023207 0.000300 NO Maximum Displacement 0.240934 0.001800 NO RMS Displacement 0.068753 0.001200 NO Predicted change in Energy=-5.239278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014755 -0.009718 -0.000746 2 6 0 -0.012007 -0.009180 2.099147 3 8 0 -0.009548 -0.009284 3.284234 4 6 0 1.894004 0.861249 0.002114 5 6 0 -0.013086 -0.008138 -2.100529 6 8 0 -0.014241 -0.007569 -3.285680 7 8 0 2.972095 1.352642 0.005117 8 6 0 -1.923542 -0.879835 -0.003610 9 8 0 -3.002429 -1.370414 -0.006511 10 15 0 1.015106 -2.257950 -0.027067 11 17 0 -0.387368 -4.178013 -0.141565 12 17 0 2.887105 -2.601908 -1.504534 13 17 0 2.921833 -2.628773 1.399219 14 15 0 -0.991954 2.261378 0.027364 15 17 0 -3.349175 2.583682 -0.020976 16 17 0 -0.060911 3.797643 1.621092 17 17 0 0.028247 3.967269 -1.318633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.099896 0.000000 3 O 3.284984 1.185089 0.000000 4 C 2.098082 2.964468 3.892769 0.000000 5 C 2.099784 4.199676 5.384764 2.968827 0.000000 6 O 3.284934 5.384828 6.569915 3.899465 1.185151 7 O 3.282884 3.891578 4.636555 1.184802 3.898304 8 C 2.097756 2.972136 3.902710 4.195839 2.967620 9 O 3.282945 3.902484 4.651775 5.381027 3.895751 10 P 2.473026 3.260784 4.131722 3.240790 3.227705 11 Cl 4.187285 4.747721 5.408987 5.533486 4.622281 12 Cl 4.171525 5.302226 6.168030 3.905086 3.936237 13 Cl 4.176469 3.994944 4.359816 3.897254 5.265901 14 P 2.472566 3.226146 4.090016 3.207764 3.261413 15 Cl 4.224274 4.728060 5.366656 5.518897 4.708669 16 Cl 4.138657 3.837034 4.154681 3.881390 5.323224 17 Cl 4.189881 5.243567 6.082828 3.856525 4.051782 6 7 8 9 10 6 O 0.000000 7 O 4.647334 0.000000 8 C 3.895929 5.380640 0.000000 9 O 4.641074 6.565828 1.185189 0.000000 10 P 4.091739 4.106972 3.245829 4.114454 0.000000 11 Cl 5.236152 6.472685 3.640995 3.839192 2.380480 12 Cl 4.280290 4.233762 5.325470 6.200585 2.409481 13 Cl 6.118784 4.218733 5.338948 6.217428 2.409856 14 P 4.132832 4.066937 3.276589 4.151274 4.945259 15 Cl 5.338039 6.440076 3.745488 3.969297 6.518312 16 Cl 6.209527 4.217644 5.290354 6.165260 6.367452 17 Cl 4.435134 4.153893 5.388245 6.276745 6.433925 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.881232 0.000000 13 Cl 3.965472 2.904086 0.000000 14 P 6.469917 6.406665 6.411964 0.000000 15 Cl 7.382910 8.245148 8.277208 2.379644 0.000000 16 Cl 8.174633 7.708086 7.088357 2.401441 3.870758 17 Cl 8.240379 7.166709 7.698528 2.400538 3.873655 16 17 16 Cl 0.000000 17 Cl 2.945964 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 0.003392 0.177734 -0.006102 2 6 0 -0.051534 0.068490 -2.102435 3 8 0 -0.081790 0.006175 -3.285498 4 6 0 -0.014080 -1.917694 0.097961 5 6 0 0.058182 0.282082 2.090371 6 8 0 0.088546 0.343022 3.273565 7 8 0 -0.023492 -3.101069 0.155328 8 6 0 0.020076 2.272843 -0.110126 9 8 0 0.028419 3.456609 -0.167587 10 15 0 2.475991 0.151638 -0.043935 11 17 0 3.660362 2.216458 -0.065545 12 17 0 3.591757 -1.342121 1.482285 13 17 0 3.553608 -1.510204 -1.416681 14 15 0 -2.468669 0.146404 0.032842 15 17 0 -3.721993 2.169135 0.011700 16 17 0 -3.533894 -1.407497 -1.456322 17 17 0 -3.574640 -1.408575 1.489361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2768042 0.1310010 0.1207792 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 971.8990230423 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3130 LenP2D= 11982. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.503573098 A.U. after 17 cycles Convg = 0.6547D-09 -V/T = 2.2206 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3130 LenP2D= 11982. 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 -0.009951903 -0.004277171 -0.000386006 2 6 0.001669510 0.000398655 0.019504521 3 8 -0.000453914 -0.000224713 -0.028870316 4 6 0.017726817 0.007247112 0.000129441 5 6 0.001129608 0.000942613 -0.019011749 6 8 -0.000280774 -0.000165150 0.028541996 7 8 -0.027427059 -0.012419128 -0.000099538 8 6 -0.014557310 -0.005929590 -0.000210726 9 8 0.025133054 0.011519538 0.000138683 10 15 0.034155391 -0.010705266 -0.002969764 11 17 0.019404098 0.018200289 0.001958724 12 17 -0.026781059 0.001637394 -0.017521356 13 17 -0.026453053 0.000281376 0.018624337 14 15 0.012572150 0.033312645 0.003210908 15 17 0.026433313 0.000003190 0.000554291 16 17 -0.016581667 -0.020445853 0.012240643 17 17 -0.015737203 -0.019375940 -0.015834087 ------------------------------------------------------------------- Cartesian Forces: Max 0.034155391 RMS 0.015697339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040030940 RMS 0.013488097 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.19D-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 1.41429. Iteration 1 RMS(Cart)= 0.09716564 RMS(Int)= 0.00443401 Iteration 2 RMS(Cart)= 0.00436080 RMS(Int)= 0.00060775 Iteration 3 RMS(Cart)= 0.00001194 RMS(Int)= 0.00060769 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96823 -0.00936 -0.02339 0.00000 -0.02339 3.94484 R2 3.96480 -0.01097 -0.02823 0.00000 -0.02823 3.93657 R3 3.96802 -0.00953 -0.02369 0.00000 -0.02369 3.94433 R4 3.96419 -0.01194 -0.02910 0.00000 -0.02910 3.93508 R5 4.67334 -0.00843 -0.02200 0.00000 -0.02200 4.65134 R6 4.67247 -0.00861 -0.02323 0.00000 -0.02323 4.64924 R7 2.23949 -0.02887 -0.01867 0.00000 -0.01867 2.22082 R8 2.23895 -0.03011 -0.01944 0.00000 -0.01944 2.21951 R9 2.23961 -0.02854 -0.01851 0.00000 -0.01851 2.22110 R10 2.23968 -0.02765 -0.01841 0.00000 -0.01841 2.22128 R11 4.49845 -0.02621 -0.06145 0.00000 -0.06145 4.43700 R12 4.55326 -0.01030 0.01838 0.00000 0.01838 4.57164 R13 4.55397 -0.00995 0.01935 0.00000 0.01935 4.57332 R14 4.49688 -0.02620 -0.06136 0.00000 -0.06136 4.43551 R15 4.53807 -0.01138 -0.00543 0.00000 -0.00543 4.53264 R16 4.53636 -0.01158 -0.00556 0.00000 -0.00556 4.53080 A1 1.56814 -0.00047 -0.00172 0.00000 -0.00173 1.56640 A2 1.57346 0.00048 0.00172 0.00000 0.00174 1.57519 A3 1.58113 -0.00094 -0.00144 0.00000 -0.00152 1.57961 A4 1.55971 0.00052 0.00037 0.00000 0.00030 1.56001 A5 1.57112 -0.00045 -0.00158 0.00000 -0.00157 1.56956 A6 1.56934 -0.00899 -0.01839 0.00000 -0.01849 1.55085 A7 1.54903 -0.00636 -0.01445 0.00000 -0.01456 1.53448 A8 1.57047 0.00044 0.00157 0.00000 0.00156 1.57203 A9 1.56051 0.00091 0.00150 0.00000 0.00148 1.56199 A10 1.58179 -0.00054 -0.00050 0.00000 -0.00052 1.58127 A11 1.57262 0.00910 0.01892 0.00000 0.01902 1.59165 A12 1.59219 0.00625 0.01392 0.00000 0.01403 1.60621 A13 2.08109 0.01788 0.02578 0.00000 0.02345 2.10454 A14 2.04862 -0.02496 -0.07441 0.00000 -0.07446 1.97416 A15 2.05227 -0.02220 -0.06854 0.00000 -0.06896 1.98331 A16 1.88925 -0.00201 -0.00351 0.00000 -0.00499 1.88426 A17 1.95035 -0.00361 -0.00363 0.00000 -0.00546 1.94489 A18 1.29349 0.04003 0.17414 0.00000 0.17666 1.47015 A19 2.11258 0.01407 0.01605 0.00000 0.01501 2.12760 A20 2.02853 -0.02110 -0.04856 0.00000 -0.04860 1.97993 A21 2.06961 -0.01964 -0.04401 0.00000 -0.04415 2.02546 A22 1.88692 -0.00101 -0.00334 0.00000 -0.00406 1.88286 A23 1.88951 -0.00164 -0.00396 0.00000 -0.00469 1.88482 A24 1.32094 0.03554 0.11985 0.00000 0.12094 1.44188 A25 3.14221 0.00012 0.00011 0.00000 0.00011 3.14232 A26 3.14199 -0.00017 -0.00021 0.00000 -0.00021 3.14179 A27 3.14208 -0.00002 -0.00007 0.00000 -0.00007 3.14201 A28 3.14252 0.00019 0.00054 0.00000 0.00054 3.14307 A29 3.14164 -0.00001 0.00006 0.00000 0.00007 3.14170 A30 3.14122 -0.00011 -0.00053 0.00000 -0.00053 3.14069 A31 3.11838 -0.01535 -0.03284 0.00000 -0.03305 3.08533 A32 3.14233 -0.00077 -0.00120 0.00000 -0.00120 3.14114 A33 3.14007 0.00004 0.00008 0.00000 0.00008 3.14014 A34 3.13935 -0.00059 -0.00093 0.00000 -0.00093 3.13841 A35 3.14303 -0.00012 -0.00020 0.00000 -0.00020 3.14282 D1 1.62128 0.00025 0.00043 0.00000 0.00043 1.62171 D2 -2.32418 -0.01252 -0.07087 0.00000 -0.06988 -2.39406 D3 -0.83074 0.01384 0.07595 0.00000 0.07504 -0.75570 D4 -3.09379 -0.00031 -0.00150 0.00000 -0.00146 -3.09525 D5 -0.75606 -0.01308 -0.07279 0.00000 -0.07177 -0.82783 D6 0.73738 0.01328 0.07402 0.00000 0.07315 0.81053 D7 -1.52265 -0.00066 -0.00287 0.00000 -0.00287 -1.52551 D8 0.81508 -0.01343 -0.07416 0.00000 -0.07318 0.74190 D9 2.30852 0.01292 0.07265 0.00000 0.07174 2.38026 D10 0.04780 -0.00032 -0.00151 0.00000 -0.00147 0.04633 D11 2.38553 -0.01309 -0.07280 0.00000 -0.07178 2.31375 D12 -2.40422 0.01327 0.07401 0.00000 0.07314 -2.33108 D13 0.01849 -0.00024 -0.00149 0.00000 -0.00144 0.01706 D14 2.37009 -0.00947 -0.04685 0.00000 -0.04712 2.32298 D15 -2.39603 0.00902 0.04413 0.00000 0.04436 -2.35167 D16 2.36031 -0.01059 -0.06700 0.00000 -0.06728 2.29303 D17 -1.57128 -0.01982 -0.11237 0.00000 -0.11296 -1.68424 D18 -0.05422 -0.00133 -0.02139 0.00000 -0.02148 -0.07570 D19 -2.43754 0.01083 0.06836 0.00000 0.06853 -2.36901 D20 -0.08594 0.00161 0.02300 0.00000 0.02285 -0.06309 D21 1.43113 0.02009 0.11398 0.00000 0.11432 1.54545 D22 -1.60266 -0.00043 -0.00174 0.00000 -0.00174 -1.60440 D23 0.74491 -0.01216 -0.05279 0.00000 -0.05222 0.69270 D24 2.27018 0.01137 0.04979 0.00000 0.04933 2.31951 D25 3.11215 -0.00002 -0.00017 0.00000 -0.00015 3.11200 D26 -0.82346 -0.01175 -0.05123 0.00000 -0.05063 -0.87409 D27 0.70181 0.01178 0.05136 0.00000 0.05091 0.75272 D28 1.54127 0.00049 0.00156 0.00000 0.00156 1.54282 D29 -2.39435 -0.01124 -0.04950 0.00000 -0.04892 -2.44327 D30 -0.86908 0.01229 0.05308 0.00000 0.05262 -0.81646 D31 -0.02944 -0.00001 -0.00016 0.00000 -0.00014 -0.02958 D32 2.31814 -0.01174 -0.05122 0.00000 -0.05062 2.26751 D33 -2.43978 0.01179 0.05136 0.00000 0.05092 -2.38886 Item Value Threshold Converged? Maximum Force 0.040031 0.000450 NO RMS Force 0.013488 0.000300 NO Maximum Displacement 0.329834 0.001800 NO RMS Displacement 0.097015 0.001200 NO Predicted change in Energy=-1.855561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.031421 -0.022421 -0.001757 2 6 0 -0.024760 -0.021274 2.085749 3 8 0 -0.021066 -0.021576 3.260951 4 6 0 1.866069 0.837236 0.000868 5 6 0 -0.027472 -0.018505 -2.088997 6 8 0 -0.028043 -0.017091 -3.264354 7 8 0 2.936008 1.321701 0.003668 8 6 0 -1.928970 -0.880037 -0.004388 9 8 0 -3.000815 -1.362552 -0.006949 10 15 0 1.028824 -2.243616 -0.025601 11 17 0 -0.279160 -4.190512 -0.133756 12 17 0 2.791547 -2.436799 -1.671215 13 17 0 2.830171 -2.476102 1.573760 14 15 0 -0.964629 2.253818 0.026511 15 17 0 -3.278245 2.646564 -0.019877 16 17 0 -0.013953 3.653797 1.726335 17 17 0 0.085289 3.840451 -1.432511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.087517 0.000000 3 O 3.262725 1.175208 0.000000 4 C 2.083143 2.942619 3.863545 0.000000 5 C 2.087247 4.174748 5.349953 2.947087 0.000000 6 O 3.262603 5.350106 6.525311 3.870298 1.175358 7 O 3.257656 3.860672 4.599845 1.174514 3.867507 8 C 2.082356 2.955024 3.878079 4.165498 2.950174 9 O 3.257803 3.877540 4.621287 5.340944 3.870679 10 P 2.461381 3.241396 4.103798 3.192699 3.213173 11 Cl 4.177533 4.730060 5.382442 5.467941 4.614321 12 Cl 4.072525 5.280259 6.170119 3.790999 3.737587 13 Cl 4.085525 3.799862 4.123211 3.792319 5.255635 14 P 2.460272 3.209340 4.065629 3.165473 3.243006 15 Cl 4.203055 4.704911 5.337791 5.453262 4.685229 16 Cl 4.062165 3.692620 3.982897 3.800623 5.295539 17 Cl 4.120977 5.225245 6.079074 3.774262 3.916022 6 7 8 9 10 6 O 0.000000 7 O 4.610632 0.000000 8 C 3.871121 5.340012 0.000000 9 O 4.610676 6.515458 1.175448 0.000000 10 P 4.069877 4.043476 3.257045 4.124877 0.000000 11 Cl 5.223136 6.382843 3.701061 3.926938 2.347961 12 Cl 4.042668 4.117332 5.242623 6.121703 2.419206 13 Cl 6.133797 4.110924 5.261882 6.143210 2.420095 14 P 4.106581 4.010528 3.279018 4.150338 4.919704 15 Cl 5.309002 6.353956 3.775937 4.018725 6.516497 16 Cl 6.195368 4.136244 5.217121 6.090105 6.239883 17 Cl 4.271899 4.066117 5.327268 6.215103 6.315498 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.855973 0.000000 13 Cl 3.939892 3.245443 0.000000 14 P 6.482665 6.244439 6.258325 0.000000 15 Cl 7.466799 8.087637 8.129830 2.347172 0.000000 16 Cl 8.066192 7.517282 6.759288 2.398568 3.836584 17 Cl 8.143460 6.839932 7.514710 2.397597 3.838523 16 17 16 Cl 0.000000 17 Cl 3.165911 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 0.010147 0.201894 -0.007892 2 6 0 -0.041459 0.072694 -2.090768 3 8 0 -0.069668 0.000390 -3.263411 4 6 0 -0.010269 -1.877671 0.112436 5 6 0 0.061400 0.319348 2.075417 6 8 0 0.089856 0.388360 3.248403 7 8 0 -0.021568 -3.050245 0.178956 8 6 0 0.028675 2.280693 -0.128121 9 8 0 0.037415 3.454212 -0.194871 10 15 0 2.470133 0.126562 -0.042440 11 17 0 3.725535 2.110307 -0.082946 12 17 0 3.400259 -1.310090 1.667371 13 17 0 3.369024 -1.520261 -1.571109 14 15 0 -2.449017 0.138758 0.030355 15 17 0 -3.740852 2.098119 -0.005503 16 17 0 -3.389041 -1.392279 -1.558799 17 17 0 -3.439120 -1.372352 1.606653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2744908 0.1340502 0.1262328 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 980.3752303203 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3133 LenP2D= 12041. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.532987233 A.U. after 18 cycles Convg = 0.2446D-09 -V/T = 2.2202 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3133 LenP2D= 12041. 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 -0.009361219 -0.003733046 -0.000405929 2 6 0.000958638 -0.000023829 0.004451255 3 8 -0.000390329 -0.000206681 -0.009979202 4 6 0.004319090 0.001224965 0.000061385 5 6 0.000543336 0.000630069 -0.004001631 6 8 -0.000291518 -0.000085921 0.009713715 7 8 -0.009314540 -0.004152204 -0.000036799 8 6 -0.000557389 0.000337869 -0.000146152 9 8 0.007139581 0.003200935 0.000070629 10 15 0.031868544 -0.003221429 -0.002734814 11 17 0.016902508 0.015495841 0.001754488 12 17 -0.023393596 -0.002377463 0.007362415 13 17 -0.023826846 -0.003007971 -0.006442369 14 15 0.015470157 0.027971446 0.003092056 15 17 0.022541894 0.000215365 0.000490154 16 17 -0.016200581 -0.015532891 -0.003646528 17 17 -0.016407731 -0.016735054 0.000397326 ------------------------------------------------------------------- Cartesian Forces: Max 0.031868544 RMS 0.010767733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022345563 RMS 0.007674907 Search for a local minimum. Step number 3 out of a maximum of 94 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 1.00018. Iteration 1 RMS(Cart)= 0.09695487 RMS(Int)= 0.00444793 Iteration 2 RMS(Cart)= 0.00432057 RMS(Int)= 0.00062829 Iteration 3 RMS(Cart)= 0.00001104 RMS(Int)= 0.00062824 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94484 -0.00553 -0.02340 0.00000 -0.02340 3.92144 R2 3.93657 -0.00576 -0.02824 0.00000 -0.02824 3.90833 R3 3.94433 -0.00571 -0.02369 0.00000 -0.02369 3.92063 R4 3.93508 -0.00746 -0.02911 0.00000 -0.02911 3.90597 R5 4.65134 -0.00554 -0.02201 0.00000 -0.02201 4.62933 R6 4.64924 -0.00583 -0.02324 0.00000 -0.02324 4.62601 R7 2.22082 -0.00998 -0.01868 0.00000 -0.01868 2.20214 R8 2.21951 -0.01020 -0.01944 0.00000 -0.01944 2.20007 R9 2.22110 -0.00971 -0.01851 0.00000 -0.01851 2.20260 R10 2.22128 -0.00782 -0.01841 0.00000 -0.01841 2.20286 R11 4.43700 -0.02235 -0.06146 0.00000 -0.06146 4.37554 R12 4.57164 -0.02186 0.01838 0.00000 0.01838 4.59002 R13 4.57332 -0.02170 0.01935 0.00000 0.01935 4.59267 R14 4.43551 -0.02219 -0.06137 0.00000 -0.06137 4.37414 R15 4.53264 -0.01807 -0.00543 0.00000 -0.00543 4.52721 R16 4.53080 -0.01850 -0.00556 0.00000 -0.00556 4.52525 A1 1.56640 -0.00011 -0.00173 0.00000 -0.00175 1.56466 A2 1.57519 0.00013 0.00174 0.00000 0.00175 1.57695 A3 1.57961 -0.00089 -0.00152 0.00000 -0.00162 1.57799 A4 1.56001 0.00095 0.00030 0.00000 0.00022 1.56023 A5 1.56956 -0.00014 -0.00157 0.00000 -0.00155 1.56801 A6 1.55085 -0.00459 -0.01850 0.00000 -0.01868 1.53217 A7 1.53448 -0.00240 -0.01456 0.00000 -0.01474 1.51973 A8 1.57203 0.00013 0.00156 0.00000 0.00155 1.57358 A9 1.56199 0.00082 0.00148 0.00000 0.00146 1.56345 A10 1.58127 -0.00093 -0.00052 0.00000 -0.00054 1.58072 A11 1.59165 0.00452 0.01903 0.00000 0.01921 1.61086 A12 1.60621 0.00246 0.01403 0.00000 0.01421 1.62043 A13 2.10454 0.00937 0.02345 0.00000 0.02126 2.12579 A14 1.97416 -0.00008 -0.07447 0.00000 -0.07478 1.89938 A15 1.98331 0.00116 -0.06898 0.00000 -0.06973 1.91357 A16 1.88426 -0.00944 -0.00499 0.00000 -0.00650 1.87777 A17 1.94489 -0.01128 -0.00546 0.00000 -0.00742 1.93747 A18 1.47015 0.00891 0.17670 0.00000 0.17841 1.64857 A19 2.12760 0.00832 0.01502 0.00000 0.01396 2.14155 A20 1.97993 -0.00388 -0.04861 0.00000 -0.04872 1.93121 A21 2.02546 -0.00473 -0.04416 0.00000 -0.04438 1.98108 A22 1.88286 -0.00673 -0.00406 0.00000 -0.00482 1.87804 A23 1.88482 -0.00630 -0.00469 0.00000 -0.00550 1.87932 A24 1.44188 0.01424 0.12096 0.00000 0.12188 1.56376 A25 3.14232 0.00013 0.00011 0.00000 0.00011 3.14243 A26 3.14179 -0.00013 -0.00021 0.00000 -0.00021 3.14158 A27 3.14201 0.00014 -0.00007 0.00000 -0.00007 3.14193 A28 3.14307 -0.00003 0.00055 0.00000 0.00055 3.14361 A29 3.14170 -0.00004 0.00007 0.00000 0.00007 3.14178 A30 3.14069 0.00006 -0.00053 0.00000 -0.00053 3.14016 A31 3.08533 -0.00698 -0.03305 0.00000 -0.03341 3.05192 A32 3.14114 -0.00070 -0.00120 0.00000 -0.00120 3.13994 A33 3.14014 0.00002 0.00008 0.00000 0.00008 3.14022 A34 3.13841 -0.00051 -0.00093 0.00000 -0.00093 3.13748 A35 3.14282 -0.00009 -0.00020 0.00000 -0.00020 3.14262 D1 1.62171 -0.00020 0.00043 0.00000 0.00045 1.62217 D2 -2.39406 -0.00522 -0.06989 0.00000 -0.06879 -2.46285 D3 -0.75570 0.00582 0.07506 0.00000 0.07402 -0.68168 D4 -3.09525 -0.00033 -0.00146 0.00000 -0.00140 -3.09664 D5 -0.82783 -0.00536 -0.07179 0.00000 -0.07064 -0.89848 D6 0.81053 0.00569 0.07316 0.00000 0.07216 0.88269 D7 -1.52551 -0.00045 -0.00287 0.00000 -0.00285 -1.52836 D8 0.74190 -0.00547 -0.07319 0.00000 -0.07209 0.66981 D9 2.38026 0.00557 0.07176 0.00000 0.07071 2.45098 D10 0.04633 -0.00034 -0.00147 0.00000 -0.00141 0.04493 D11 2.31375 -0.00537 -0.07179 0.00000 -0.07065 2.24310 D12 -2.33108 0.00567 0.07315 0.00000 0.07216 -2.25892 D13 0.01706 -0.00038 -0.00144 0.00000 -0.00137 0.01569 D14 2.32298 -0.00552 -0.04712 0.00000 -0.04753 2.27545 D15 -2.35167 0.00536 0.04437 0.00000 0.04476 -2.30691 D16 2.29303 -0.00447 -0.06729 0.00000 -0.06790 2.22513 D17 -1.68424 -0.00961 -0.11298 0.00000 -0.11405 -1.79829 D18 -0.07570 0.00126 -0.02148 0.00000 -0.02177 -0.09747 D19 -2.36901 0.00438 0.06854 0.00000 0.06904 -2.29997 D20 -0.06309 -0.00076 0.02285 0.00000 0.02288 -0.04022 D21 1.54545 0.01012 0.11434 0.00000 0.11516 1.66061 D22 -1.60440 -0.00019 -0.00174 0.00000 -0.00174 -1.60613 D23 0.69270 -0.00650 -0.05223 0.00000 -0.05156 0.64114 D24 2.31951 0.00648 0.04934 0.00000 0.04879 2.36830 D25 3.11200 -0.00007 -0.00015 0.00000 -0.00013 3.11186 D26 -0.87409 -0.00638 -0.05064 0.00000 -0.04995 -0.92405 D27 0.75272 0.00659 0.05092 0.00000 0.05039 0.80311 D28 1.54282 0.00006 0.00156 0.00000 0.00155 1.54437 D29 -2.44327 -0.00625 -0.04893 0.00000 -0.04827 -2.49154 D30 -0.81646 0.00673 0.05263 0.00000 0.05208 -0.76438 D31 -0.02958 -0.00006 -0.00014 0.00000 -0.00013 -0.02971 D32 2.26751 -0.00637 -0.05063 0.00000 -0.04995 2.21757 D33 -2.38886 0.00661 0.05093 0.00000 0.05040 -2.33846 Item Value Threshold Converged? Maximum Force 0.022346 0.000450 NO RMS Force 0.007675 0.000300 NO Maximum Displacement 0.311848 0.001800 NO RMS Displacement 0.096819 0.001200 NO Predicted change in Energy=-4.062131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.043421 -0.033929 -0.002715 2 6 0 -0.032806 -0.032356 2.072394 3 8 0 -0.027865 -0.032920 3.237708 4 6 0 1.842191 0.815726 -0.000305 5 6 0 -0.037298 -0.027537 -2.077405 6 8 0 -0.037322 -0.025223 -3.242966 7 8 0 2.903633 1.294007 0.002305 8 6 0 -1.929111 -0.880369 -0.005136 9 8 0 -2.993554 -1.355580 -0.007376 10 15 0 1.048464 -2.226763 -0.024253 11 17 0 -0.167766 -4.194402 -0.126361 12 17 0 2.674919 -2.274835 -1.827597 13 17 0 2.718362 -2.325122 1.738782 14 15 0 -0.933831 2.246189 0.025985 15 17 0 -3.202480 2.703440 -0.018352 16 17 0 0.023883 3.504600 1.825578 17 17 0 0.133376 3.708155 -1.541849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.075137 0.000000 3 O 3.240461 1.165325 0.000000 4 C 2.068200 2.920777 3.834324 0.000000 5 C 2.074709 4.149804 5.315124 2.925391 0.000000 6 O 3.240268 5.315366 6.480685 3.841174 1.165563 7 O 3.232425 3.829775 4.563141 1.164225 3.836762 8 C 2.066952 2.937895 3.853433 4.135152 2.932674 9 O 3.232656 3.852583 4.590785 5.300854 3.845539 10 P 2.449734 3.221877 4.075760 3.144410 3.198579 11 Cl 4.164167 4.709072 5.352986 5.399741 4.602865 12 Cl 3.967522 5.250754 6.163484 3.685648 3.531129 13 Cl 3.988713 3.596804 3.878497 3.695542 5.237924 14 P 2.447977 3.192398 4.041074 3.123013 3.224570 15 Cl 4.180082 4.680025 5.307332 5.386325 4.660076 16 Cl 3.983513 3.546011 3.809310 3.724263 5.264315 17 Cl 4.050109 5.204017 6.071722 3.696289 3.777743 6 7 8 9 10 6 O 0.000000 7 O 4.573988 0.000000 8 C 3.846255 5.299375 0.000000 9 O 4.580197 6.465077 1.165706 0.000000 10 P 4.047940 3.979721 3.267888 4.134870 0.000000 11 Cl 5.206947 6.290682 3.754976 4.007262 2.315436 12 Cl 3.797404 4.017149 5.144219 6.024103 2.428933 13 Cl 6.140126 4.018430 5.169872 6.051039 2.430335 14 P 4.080328 3.953902 3.281297 4.149254 4.892782 15 Cl 5.278443 6.266701 3.803331 4.064408 6.509797 16 Cl 6.176854 4.062512 5.137476 6.007163 6.109023 17 Cl 4.106220 3.985831 5.260218 6.146033 6.193846 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.828812 0.000000 13 Cl 3.911867 3.566998 0.000000 14 P 6.487779 6.074414 6.096645 0.000000 15 Cl 7.536669 7.912042 7.964316 2.314695 0.000000 16 Cl 7.944900 7.333181 6.422882 2.395694 3.801494 17 Cl 8.033972 6.506709 7.337925 2.394657 3.802425 16 17 16 Cl 0.000000 17 Cl 3.375350 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 0.018358 0.219829 -0.013023 2 6 0 -0.029273 0.040144 -2.079817 3 8 0 -0.055101 -0.059255 -3.240607 4 6 0 -0.009012 -1.841430 0.154060 5 6 0 0.065349 0.381016 2.054881 6 8 0 0.091538 0.475245 3.216334 7 8 0 -0.024446 -3.001847 0.246865 8 6 0 0.042750 2.279887 -0.179924 9 8 0 0.054164 3.441805 -0.273126 10 15 0 2.464506 0.090199 -0.040441 11 17 0 3.786090 1.989510 -0.125760 12 17 0 3.200737 -1.231483 1.859779 13 17 0 3.177503 -1.542387 -1.693568 14 15 0 -2.427673 0.130036 0.025177 15 17 0 -3.750134 2.028118 -0.053543 16 17 0 -3.243336 -1.390757 -1.636519 17 17 0 -3.304487 -1.296625 1.736964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2728096 0.1371421 0.1323821 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 989.9455370949 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3137 LenP2D= 12090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.541990077 A.U. after 17 cycles Convg = 0.9073D-09 -V/T = 2.2197 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3137 LenP2D= 12090. 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 -0.008169777 -0.002627397 -0.000401043 2 6 -0.000028181 -0.000545102 -0.011550221 3 8 -0.000353550 -0.000197133 0.010174787 4 6 -0.010315188 -0.005136228 -0.000008544 5 6 -0.000316684 0.000272243 0.011954498 6 8 -0.000389354 0.000098967 -0.010363450 7 8 0.010415805 0.004708104 0.000023045 8 6 0.014161407 0.006831184 -0.000086476 9 8 -0.012090256 -0.005490010 0.000013951 10 15 0.025351074 0.004654687 -0.002439077 11 17 0.014703031 0.012059772 0.001544514 12 17 -0.017910596 -0.006717397 0.017908816 13 17 -0.018862532 -0.006765250 -0.017269324 14 15 0.017221082 0.020784588 0.002784098 15 17 0.018178477 0.000981512 0.000436945 16 17 -0.015355240 -0.010040726 -0.012278108 17 17 -0.016239518 -0.012871814 0.009555590 ------------------------------------------------------------------- Cartesian Forces: Max 0.025351074 RMS 0.010614035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025214701 RMS 0.007738140 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00230 0.00230 0.02513 0.02850 0.04760 Eigenvalues --- 0.05000 0.06413 0.06474 0.10103 0.10181 Eigenvalues --- 0.10277 0.10791 0.11459 0.11464 0.11475 Eigenvalues --- 0.11475 0.11702 0.13707 0.13711 0.13711 Eigenvalues --- 0.14040 0.17296 0.18963 0.23661 0.24865 Eigenvalues --- 0.24926 0.24964 0.24968 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26209 1.08884 1.08907 1.08908 1.11092 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90090684D-02. Quartic linear search produced a step of 0.11525. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.06195251 RMS(Int)= 0.00197370 Iteration 2 RMS(Cart)= 0.00282513 RMS(Int)= 0.00047384 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00047382 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92144 -0.00138 -0.00270 -0.00776 -0.01046 3.91098 R2 3.90833 -0.00008 -0.00325 -0.00040 -0.00366 3.90468 R3 3.92063 -0.00159 -0.00273 -0.00898 -0.01171 3.90892 R4 3.90597 -0.00244 -0.00335 -0.01377 -0.01712 3.88885 R5 4.62933 -0.00141 -0.00254 -0.01028 -0.01282 4.61651 R6 4.62601 -0.00246 -0.00268 -0.01772 -0.02039 4.60561 R7 2.20214 0.01017 -0.00215 0.00890 0.00675 2.20889 R8 2.20007 0.01143 -0.00224 0.00998 0.00773 2.20780 R9 2.20260 0.01036 -0.00213 0.00906 0.00693 2.20952 R10 2.20286 0.01328 -0.00212 0.01152 0.00939 2.21226 R11 4.37554 -0.01804 -0.00708 -0.11857 -0.12565 4.24989 R12 4.59002 -0.02516 0.00212 -0.16494 -0.16283 4.42719 R13 4.59267 -0.02521 0.00223 -0.16533 -0.16310 4.42957 R14 4.37414 -0.01763 -0.00707 -0.11570 -0.12277 4.25137 R15 4.52721 -0.02064 -0.00063 -0.13557 -0.13619 4.39102 R16 4.52525 -0.02135 -0.00064 -0.14006 -0.14070 4.38455 A1 1.56466 0.00043 -0.00020 0.00415 0.00394 1.56860 A2 1.57695 -0.00041 0.00020 -0.00395 -0.00374 1.57320 A3 1.57799 -0.00087 -0.00019 -0.00222 -0.00240 1.57559 A4 1.56023 0.00145 0.00003 0.00564 0.00566 1.56589 A5 1.56801 0.00033 -0.00018 0.00355 0.00338 1.57139 A6 1.53217 -0.00136 -0.00215 -0.00253 -0.00480 1.52737 A7 1.51973 0.00021 -0.00170 0.00272 0.00089 1.52063 A8 1.57358 -0.00035 0.00018 -0.00375 -0.00358 1.57000 A9 1.56345 0.00111 0.00017 0.00328 0.00347 1.56692 A10 1.58072 -0.00163 -0.00006 -0.00602 -0.00608 1.57465 A11 1.61086 0.00126 0.00221 0.00220 0.00454 1.61540 A12 1.62043 -0.00011 0.00164 -0.00239 -0.00063 1.61979 A13 2.12579 0.00633 0.00245 0.01080 0.01352 2.13932 A14 1.89938 0.01547 -0.00862 0.05951 0.04972 1.94910 A15 1.91357 0.01526 -0.00804 0.05427 0.04519 1.95876 A16 1.87777 -0.01561 -0.00075 -0.05830 -0.05891 1.81886 A17 1.93747 -0.01724 -0.00086 -0.06908 -0.06966 1.86782 A18 1.64857 -0.00764 0.02056 0.00088 0.01850 1.66707 A19 2.14155 0.00533 0.00161 -0.00017 0.00159 2.14315 A20 1.93121 0.00837 -0.00561 0.03960 0.03329 1.96450 A21 1.98108 0.00542 -0.00512 0.02429 0.01836 1.99944 A22 1.87804 -0.01159 -0.00056 -0.05061 -0.05093 1.82711 A23 1.87932 -0.01016 -0.00063 -0.04958 -0.05021 1.82911 A24 1.56376 0.00040 0.01405 0.04721 0.05938 1.62313 A25 3.14243 0.00008 0.00001 0.00026 0.00027 3.14270 A26 3.14158 -0.00003 -0.00002 -0.00010 -0.00012 3.14146 A27 3.14193 0.00054 -0.00001 0.00181 0.00180 3.14374 A28 3.14361 -0.00018 0.00006 -0.00063 -0.00057 3.14305 A29 3.14178 0.00023 0.00001 0.00080 0.00079 3.14257 A30 3.14016 0.00009 -0.00006 0.00032 0.00026 3.14042 A31 3.05192 -0.00115 -0.00385 0.00016 -0.00393 3.04799 A32 3.13994 -0.00074 -0.00014 -0.00250 -0.00264 3.13730 A33 3.14022 0.00000 0.00001 0.00001 0.00002 3.14024 A34 3.13748 -0.00053 -0.00011 -0.00178 -0.00189 3.13559 A35 3.14262 -0.00007 -0.00002 -0.00022 -0.00024 3.14238 D1 1.62217 -0.00084 0.00005 -0.01046 -0.01045 1.61172 D2 -2.46285 -0.00250 -0.00793 -0.02611 -0.03442 -2.49727 D3 -0.68168 0.00201 0.00853 0.02401 0.03294 -0.64875 D4 -3.09664 -0.00038 -0.00016 -0.00625 -0.00643 -3.10308 D5 -0.89848 -0.00205 -0.00814 -0.02189 -0.03040 -0.92888 D6 0.88269 0.00247 0.00832 0.02822 0.03695 0.91964 D7 -1.52836 -0.00009 -0.00033 -0.00280 -0.00316 -1.53152 D8 0.66981 -0.00175 -0.00831 -0.01844 -0.02713 0.64268 D9 2.45098 0.00276 0.00815 0.03167 0.04022 2.49120 D10 0.04493 -0.00040 -0.00016 -0.00644 -0.00663 0.03830 D11 2.24310 -0.00207 -0.00814 -0.02208 -0.03060 2.21250 D12 -2.25892 0.00245 0.00832 0.02803 0.03676 -2.22216 D13 0.01569 -0.00053 -0.00016 -0.01014 -0.01028 0.00542 D14 2.27545 -0.00299 -0.00548 -0.04084 -0.04651 2.22894 D15 -2.30691 0.00318 0.00516 0.04217 0.04754 -2.25937 D16 2.22513 -0.00168 -0.00782 -0.02443 -0.03259 2.19254 D17 -1.79829 -0.00414 -0.01314 -0.05513 -0.06882 -1.86712 D18 -0.09747 0.00203 -0.00251 0.02789 0.02522 -0.07225 D19 -2.29997 0.00133 0.00796 0.02085 0.02915 -2.27082 D20 -0.04022 -0.00113 0.00264 -0.00985 -0.00708 -0.04729 D21 1.66061 0.00504 0.01327 0.07317 0.08697 1.74758 D22 -1.60613 0.00023 -0.00020 0.00030 0.00013 -1.60601 D23 0.64114 -0.00302 -0.00594 -0.03386 -0.04008 0.60106 D24 2.36830 0.00407 0.00562 0.05255 0.05841 2.42671 D25 3.11186 -0.00013 -0.00002 -0.00354 -0.00353 3.10834 D26 -0.92405 -0.00338 -0.00576 -0.03770 -0.04373 -0.96778 D27 0.80311 0.00372 0.00581 0.04871 0.05476 0.85787 D28 1.54437 -0.00055 0.00018 -0.00744 -0.00723 1.53714 D29 -2.49154 -0.00379 -0.00556 -0.04160 -0.04743 -2.53898 D30 -0.76438 0.00330 0.00600 0.04482 0.05106 -0.71332 D31 -0.02971 -0.00011 -0.00001 -0.00336 -0.00334 -0.03304 D32 2.21757 -0.00336 -0.00576 -0.03751 -0.04354 2.17402 D33 -2.33846 0.00373 0.00581 0.04890 0.05495 -2.28351 Item Value Threshold Converged? Maximum Force 0.025215 0.000450 NO RMS Force 0.007738 0.000300 NO Maximum Displacement 0.216005 0.001800 NO RMS Displacement 0.060885 0.001200 NO Predicted change in Energy=-1.708824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.025389 -0.017739 0.000371 2 6 0 -0.017881 -0.030190 2.069921 3 8 0 -0.016741 -0.039820 3.238776 4 6 0 1.860586 0.826386 0.003156 5 6 0 -0.030682 -0.002085 -2.068075 6 8 0 -0.039589 0.006616 -3.237237 7 8 0 2.926904 1.303797 0.005969 8 6 0 -1.904705 -0.856233 -0.002808 9 8 0 -2.974492 -1.331665 -0.005281 10 15 0 1.068458 -2.201929 -0.028439 11 17 0 -0.082983 -4.131618 -0.119211 12 17 0 2.615118 -2.372053 -1.779859 13 17 0 2.647685 -2.425521 1.689267 14 15 0 -0.908199 2.253756 0.029205 15 17 0 -3.111558 2.705413 -0.020681 16 17 0 -0.090421 3.505392 1.807935 17 17 0 0.023261 3.670575 -1.554572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.069601 0.000000 3 O 3.238492 1.168896 0.000000 4 C 2.066266 2.921280 3.839779 0.000000 5 C 2.068512 4.138111 5.307004 2.924595 0.000000 6 O 3.237730 5.307330 6.476220 3.844845 1.169228 7 O 3.234583 3.835516 4.573992 1.168317 3.841134 8 C 2.057890 2.922098 3.839115 4.124155 2.916652 9 O 3.228566 3.839511 4.576141 5.294830 3.832612 10 P 2.442953 3.209314 4.065350 3.130360 3.194924 11 Cl 4.116020 4.649543 5.293702 5.326747 4.566602 12 Cl 3.960340 5.218985 6.128025 3.738780 3.563717 13 Cl 3.974306 3.603852 3.897655 3.746651 5.211940 14 P 2.437185 3.189607 4.044321 3.115162 3.202723 15 Cl 4.115876 4.628712 5.266712 5.315404 4.584120 16 Cl 3.960299 3.546018 3.823776 3.773690 5.227755 17 Cl 4.002983 5.180184 6.061751 3.727156 3.708777 6 7 8 9 10 6 O 0.000000 7 O 4.582701 0.000000 8 C 3.832062 5.292472 0.000000 9 O 4.566200 6.463146 1.170677 0.000000 10 P 4.049916 3.968012 3.263626 4.135619 0.000000 11 Cl 5.181597 6.214406 3.749716 4.026605 2.248946 12 Cl 3.850908 4.098569 5.087674 5.956112 2.342770 13 Cl 6.116140 4.101131 5.103923 5.973013 2.344027 14 P 4.058788 3.951073 3.265896 4.138356 4.874794 15 Cl 5.202569 6.199053 3.760603 4.039433 6.446285 16 Cl 6.139852 4.147090 5.059070 5.916311 6.106454 17 Cl 4.032357 4.058087 5.159168 6.034005 6.156933 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.624026 0.000000 13 Cl 3.692954 3.469690 0.000000 14 P 6.440187 6.089711 6.107024 0.000000 15 Cl 7.478434 7.853037 7.900587 2.249727 0.000000 16 Cl 7.876413 7.398417 6.533532 2.323625 3.620921 17 Cl 7.933837 6.578893 7.387319 2.320204 3.620974 16 17 16 Cl 0.000000 17 Cl 3.368481 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 0.007502 0.191665 -0.017598 2 6 0 -0.023159 -0.014467 -2.076680 3 8 0 -0.039352 -0.127025 -3.240032 4 6 0 -0.003693 -1.864725 0.183860 5 6 0 0.036103 0.394391 2.040757 6 8 0 0.050018 0.514428 3.203723 7 8 0 -0.010186 -3.027578 0.296540 8 6 0 0.016243 2.239777 -0.217786 9 8 0 0.019518 3.404965 -0.330969 10 15 0 2.447421 0.070587 -0.030050 11 17 0 3.749907 1.900117 -0.148834 12 17 0 3.265273 -1.098076 1.828421 13 17 0 3.251755 -1.448793 -1.623472 14 15 0 -2.427121 0.085524 0.017255 15 17 0 -3.728241 1.917931 -0.085906 16 17 0 -3.280784 -1.335538 -1.610958 17 17 0 -3.312763 -1.173275 1.753460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2852588 0.1367735 0.1339143 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 994.8897110633 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.564073630 A.U. after 17 cycles Convg = 0.6713D-09 -V/T = 2.2194 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. 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 -0.003637248 -0.001628636 -0.000434972 2 6 -0.000099969 -0.000413983 -0.005855979 3 8 -0.000344275 -0.000205157 0.004851617 4 6 -0.005208472 -0.002690916 0.000037189 5 6 -0.000219708 0.000106425 0.005876264 6 8 -0.000345865 -0.000009253 -0.004847713 7 8 0.005151917 0.002332694 0.000003785 8 6 0.004741582 0.002365969 -0.000013401 9 8 -0.004295593 -0.001979215 0.000010227 10 15 0.020299024 0.005837626 -0.001639330 11 17 0.006969069 0.003198370 0.001195462 12 17 -0.011792560 -0.003942697 0.011006333 13 17 -0.012792810 -0.004387139 -0.010798462 14 15 0.014902101 0.012742897 0.002317320 15 17 0.006553695 0.002077677 0.000114053 16 17 -0.009710408 -0.005870720 -0.007207751 17 17 -0.010170479 -0.007533942 0.005385358 ------------------------------------------------------------------- Cartesian Forces: Max 0.020299024 RMS 0.006478583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016113612 RMS 0.004637986 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.29D+00 RLast= 4.43D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.02583 0.02730 0.03655 Eigenvalues --- 0.04429 0.06412 0.06468 0.08599 0.10100 Eigenvalues --- 0.10194 0.10300 0.11342 0.11462 0.11465 Eigenvalues --- 0.11476 0.11893 0.13707 0.13711 0.13726 Eigenvalues --- 0.14043 0.17002 0.17395 0.22927 0.23960 Eigenvalues --- 0.24851 0.24920 0.24962 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25022 Eigenvalues --- 0.25281 1.08884 1.08908 1.08917 1.10566 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.61185478D-03. Quartic linear search produced a step of 1.03814. Iteration 1 RMS(Cart)= 0.08578363 RMS(Int)= 0.00517524 Iteration 2 RMS(Cart)= 0.00694647 RMS(Int)= 0.00168889 Iteration 3 RMS(Cart)= 0.00005061 RMS(Int)= 0.00168870 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00168870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91098 -0.00100 -0.01086 -0.00386 -0.01472 3.89626 R2 3.90468 -0.00020 -0.00380 -0.00277 -0.00657 3.89811 R3 3.90892 -0.00103 -0.01216 -0.00247 -0.01463 3.89429 R4 3.88885 -0.00056 -0.01778 0.01092 -0.00686 3.88199 R5 4.61651 0.00058 -0.01330 0.02555 0.01224 4.62875 R6 4.60561 0.00075 -0.02117 0.04107 0.01990 4.62552 R7 2.20889 0.00485 0.00701 0.00047 0.00748 2.21637 R8 2.20780 0.00566 0.00803 0.00082 0.00884 2.21664 R9 2.20952 0.00485 0.00719 0.00029 0.00748 2.21700 R10 2.21226 0.00473 0.00975 -0.00262 0.00714 2.21940 R11 4.24989 -0.00636 -0.13044 0.06607 -0.06437 4.18552 R12 4.42719 -0.01573 -0.16904 -0.03329 -0.20232 4.22487 R13 4.42957 -0.01611 -0.16932 -0.03938 -0.20870 4.22087 R14 4.25137 -0.00600 -0.12745 0.06797 -0.05949 4.19188 R15 4.39102 -0.01210 -0.14139 -0.01050 -0.15189 4.23913 R16 4.38455 -0.01236 -0.14606 -0.00798 -0.15404 4.23050 A1 1.56860 0.00041 0.00409 0.00372 0.00779 1.57638 A2 1.57320 -0.00043 -0.00389 -0.00473 -0.00861 1.56460 A3 1.57559 -0.00056 -0.00249 -0.00066 -0.00316 1.57243 A4 1.56589 0.00098 0.00588 0.00184 0.00768 1.57356 A5 1.57139 0.00034 0.00351 0.00389 0.00742 1.57881 A6 1.52737 -0.00047 -0.00498 0.00437 -0.00114 1.52623 A7 1.52063 0.00052 0.00093 0.00566 0.00607 1.52669 A8 1.57000 -0.00032 -0.00372 -0.00287 -0.00660 1.56339 A9 1.56692 0.00057 0.00360 -0.00019 0.00343 1.57034 A10 1.57465 -0.00092 -0.00631 -0.00026 -0.00659 1.56805 A11 1.61540 0.00031 0.00471 -0.00527 -0.00003 1.61537 A12 1.61979 -0.00036 -0.00066 -0.00477 -0.00490 1.61490 A13 2.13932 0.00433 0.01404 -0.00356 0.01241 2.15172 A14 1.94910 0.00938 0.05161 0.02664 0.07370 2.02280 A15 1.95876 0.01020 0.04691 0.02722 0.07003 2.02880 A16 1.81886 -0.01012 -0.06115 -0.01868 -0.07863 1.74023 A17 1.86782 -0.01199 -0.07231 -0.03577 -0.10634 1.76147 A18 1.66707 -0.00539 0.01921 0.00293 0.01200 1.67906 A19 2.14315 0.00389 0.00165 0.00201 0.00475 2.14790 A20 1.96450 0.00634 0.03456 0.02369 0.05565 2.02015 A21 1.99944 0.00378 0.01906 0.01252 0.02859 2.02803 A22 1.82711 -0.00849 -0.05287 -0.02223 -0.07398 1.75313 A23 1.82911 -0.00720 -0.05212 -0.02115 -0.07274 1.75638 A24 1.62313 -0.00049 0.06164 0.00224 0.05750 1.68063 A25 3.14270 0.00006 0.00028 0.00017 0.00045 3.14315 A26 3.14146 -0.00005 -0.00012 -0.00032 -0.00044 3.14102 A27 3.14374 0.00021 0.00187 -0.00062 0.00125 3.14499 A28 3.14305 -0.00014 -0.00059 -0.00039 -0.00098 3.14207 A29 3.14257 -0.00002 0.00082 -0.00119 -0.00040 3.14217 A30 3.14042 0.00015 0.00027 0.00090 0.00117 3.14159 A31 3.04799 0.00005 -0.00408 0.01003 0.00495 3.05294 A32 3.13730 -0.00065 -0.00274 -0.00205 -0.00479 3.13251 A33 3.14024 0.00002 0.00002 0.00011 0.00013 3.14037 A34 3.13559 -0.00050 -0.00196 -0.00174 -0.00370 3.13189 A35 3.14238 -0.00003 -0.00025 0.00001 -0.00024 3.14214 D1 1.61172 -0.00085 -0.01084 -0.01574 -0.02668 1.58504 D2 -2.49727 -0.00221 -0.03573 -0.01915 -0.05612 -2.55338 D3 -0.64875 0.00175 0.03419 0.01314 0.04868 -0.60006 D4 -3.10308 -0.00042 -0.00668 -0.01197 -0.01875 -3.12183 D5 -0.92888 -0.00178 -0.03156 -0.01538 -0.04819 -0.97707 D6 0.91964 0.00218 0.03836 0.01691 0.05661 0.97625 D7 -1.53152 -0.00010 -0.00328 -0.00809 -0.01147 -1.54299 D8 0.64268 -0.00146 -0.02817 -0.01149 -0.04090 0.60177 D9 2.49120 0.00250 0.04176 0.02079 0.06390 2.55509 D10 0.03830 -0.00040 -0.00688 -0.01095 -0.01793 0.02038 D11 2.21250 -0.00176 -0.03176 -0.01435 -0.04736 2.16514 D12 -2.22216 0.00220 0.03816 0.01793 0.05744 -2.16473 D13 0.00542 -0.00057 -0.01067 -0.01792 -0.02854 -0.02312 D14 2.22894 -0.00234 -0.04828 -0.02410 -0.07305 2.15589 D15 -2.25937 0.00232 0.04935 0.00062 0.05066 -2.20871 D16 2.19254 -0.00169 -0.03383 -0.02129 -0.05626 2.13628 D17 -1.86712 -0.00347 -0.07145 -0.02747 -0.10078 -1.96789 D18 -0.07225 0.00120 0.02618 -0.00276 0.02294 -0.04931 D19 -2.27082 0.00140 0.03027 0.01121 0.04263 -2.22819 D20 -0.04729 -0.00037 -0.00735 0.00503 -0.00189 -0.04918 D21 1.74758 0.00429 0.09028 0.02975 0.12183 1.86940 D22 -1.60601 0.00022 0.00013 -0.00175 -0.00153 -1.60754 D23 0.60106 -0.00205 -0.04161 -0.00795 -0.05041 0.55065 D24 2.42671 0.00310 0.06064 0.01541 0.07687 2.50358 D25 3.10834 -0.00013 -0.00366 -0.00536 -0.00896 3.09938 D26 -0.96778 -0.00240 -0.04540 -0.01156 -0.05784 -1.02562 D27 0.85787 0.00274 0.05685 0.01181 0.06944 0.92731 D28 1.53714 -0.00052 -0.00750 -0.00929 -0.01670 1.52044 D29 -2.53898 -0.00279 -0.04924 -0.01549 -0.06558 -2.60456 D30 -0.71332 0.00236 0.05301 0.00788 0.06169 -0.65163 D31 -0.03304 -0.00015 -0.00346 -0.00638 -0.00978 -0.04282 D32 2.17402 -0.00242 -0.04520 -0.01258 -0.05866 2.11536 D33 -2.28351 0.00272 0.05705 0.01079 0.06861 -2.21489 Item Value Threshold Converged? Maximum Force 0.016114 0.000450 NO RMS Force 0.004638 0.000300 NO Maximum Displacement 0.318127 0.001800 NO RMS Displacement 0.082539 0.001200 NO Predicted change in Energy=-1.293228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.013601 0.006379 0.004196 2 6 0 0.012100 -0.028823 2.065706 3 8 0 0.004367 -0.053543 3.238273 4 6 0 1.897924 0.845669 0.008375 5 6 0 -0.010985 0.031243 -2.056277 6 8 0 -0.034541 0.045099 -3.229143 7 8 0 2.969168 1.323527 0.011879 8 6 0 -1.862930 -0.829453 0.001294 9 8 0 -2.936003 -1.306790 -0.000837 10 15 0 1.108843 -2.184169 -0.036413 11 17 0 -0.003616 -4.098408 -0.098270 12 17 0 2.543641 -2.527528 -1.716246 13 17 0 2.562350 -2.592262 1.609703 14 15 0 -0.882734 2.283860 0.035660 15 17 0 -3.054506 2.730772 -0.029934 16 17 0 -0.258767 3.552647 1.777215 17 17 0 -0.128538 3.664860 -1.556743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.061811 0.000000 3 O 3.234645 1.172853 0.000000 4 C 2.062789 2.924667 3.850504 0.000000 5 C 2.060770 4.122486 5.295252 2.927459 0.000000 6 O 3.233930 5.295571 6.468286 3.854460 1.173184 7 O 3.235786 3.845946 4.593037 1.172998 3.850789 8 C 2.054262 2.901472 3.816656 4.117050 2.898982 9 O 3.228715 3.820355 4.550630 5.291504 3.817184 10 P 2.449430 3.204257 4.059927 3.131225 3.200300 11 Cl 4.106103 4.609183 5.243427 5.298219 4.570325 12 Cl 3.972620 5.191857 6.092272 3.843140 3.631672 13 Cl 3.978280 3.644576 3.954822 3.850335 5.190785 14 P 2.447718 3.204733 4.062897 3.130686 3.195376 15 Cl 4.103262 4.627218 5.271650 5.299211 4.544947 16 Cl 3.974141 3.603266 3.899813 3.886881 5.211271 17 Cl 3.980102 5.175443 6.069297 3.808410 3.669676 6 7 8 9 10 6 O 0.000000 7 O 4.600095 0.000000 8 C 3.813604 5.290047 0.000000 9 O 4.546213 6.464501 1.174454 0.000000 10 P 4.058385 3.970777 3.266207 4.139063 0.000000 11 Cl 5.193455 6.184412 3.762051 4.049879 2.214882 12 Cl 3.943892 4.242418 5.025063 5.870207 2.235705 13 Cl 6.092122 4.248758 5.027681 5.871811 2.233589 14 P 4.048509 3.969880 3.264151 4.136425 4.892326 15 Cl 5.154412 6.186011 3.754468 4.039406 6.441286 16 Cl 6.116927 4.301739 4.992999 5.826078 6.170143 17 Cl 3.988537 4.187863 5.063047 5.917770 6.168764 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.402062 0.000000 13 Cl 3.430719 3.326631 0.000000 14 P 6.443923 6.161060 6.174365 0.000000 15 Cl 7.479994 7.863371 7.910257 2.218249 0.000000 16 Cl 7.881700 7.551575 6.763629 2.243250 3.428909 17 Cl 7.900069 6.746232 7.511247 2.238687 3.430007 16 17 16 Cl 0.000000 17 Cl 3.338387 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 -0.000767 0.138207 -0.016793 2 6 0 -0.007381 -0.045964 -2.070351 3 8 0 -0.009654 -0.142562 -3.239218 4 6 0 -0.000223 -1.915275 0.178937 5 6 0 0.004650 0.350183 2.033039 6 8 0 0.004113 0.479663 3.199056 7 8 0 -0.000592 -3.083085 0.289129 8 6 0 -0.001318 2.183080 -0.212969 9 8 0 -0.002195 3.352212 -0.324645 10 15 0 2.446255 0.029786 -0.010935 11 17 0 3.742639 1.820460 -0.147234 12 17 0 3.374973 -0.974246 1.757619 13 17 0 3.380155 -1.287398 -1.554236 14 15 0 -2.446036 0.031464 0.007456 15 17 0 -3.737024 1.833314 -0.078060 16 17 0 -3.382927 -1.217032 -1.603650 17 17 0 -3.370689 -1.057769 1.730914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3007114 0.1340923 0.1329914 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.9402647824 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.574648719 A.U. after 18 cycles Convg = 0.3746D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. 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 -0.000519561 -0.000421307 -0.000269548 2 6 0.000273312 0.000054048 0.000208229 3 8 -0.000315986 -0.000130038 -0.000470337 4 6 -0.000214971 -0.000036830 0.000018367 5 6 0.000269937 0.000250799 -0.000548310 6 8 -0.000248458 -0.000206622 0.000681114 7 8 -0.000207409 -0.000124953 -0.000002595 8 6 -0.002766353 -0.001194837 -0.000033986 9 8 0.002198025 0.000946352 0.000036814 10 15 0.003721742 0.006113917 -0.000831032 11 17 -0.002877585 -0.003336349 0.000552768 12 17 0.000021932 -0.000493700 -0.003744043 13 17 -0.000352038 -0.001266125 0.003930529 14 15 0.007112098 -0.000207390 0.001533647 15 17 -0.003363516 0.000265056 -0.000280775 16 17 -0.001508125 -0.000179167 0.002218926 17 17 -0.001223042 -0.000032854 -0.002999768 ------------------------------------------------------------------- Cartesian Forces: Max 0.007112098 RMS 0.001990874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004313544 RMS 0.001216447 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 8.18D-01 RLast= 5.32D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02604 0.02689 0.03545 Eigenvalues --- 0.03845 0.06413 0.06458 0.10102 0.10139 Eigenvalues --- 0.10243 0.10667 0.11247 0.11464 0.11475 Eigenvalues --- 0.11478 0.12251 0.13706 0.13711 0.13732 Eigenvalues --- 0.14054 0.16645 0.16917 0.22303 0.23879 Eigenvalues --- 0.24861 0.24928 0.24959 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25003 0.25053 Eigenvalues --- 0.25356 1.08870 1.08908 1.08910 1.10768 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56601083D-03. Quartic linear search produced a step of -0.01016. Iteration 1 RMS(Cart)= 0.02950779 RMS(Int)= 0.00049884 Iteration 2 RMS(Cart)= 0.00052177 RMS(Int)= 0.00011172 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89626 -0.00026 0.00015 -0.00002 0.00013 3.89638 R2 3.89811 -0.00045 0.00007 0.00021 0.00027 3.89838 R3 3.89429 -0.00013 0.00015 0.00079 0.00094 3.89523 R4 3.88199 0.00062 0.00007 0.00659 0.00666 3.88865 R5 4.62875 -0.00068 -0.00012 -0.00291 -0.00303 4.62572 R6 4.62552 -0.00051 -0.00020 -0.00257 -0.00277 4.62274 R7 2.21637 -0.00047 -0.00008 0.00123 0.00116 2.21753 R8 2.21664 -0.00024 -0.00009 0.00163 0.00154 2.21818 R9 2.21700 -0.00068 -0.00008 0.00105 0.00097 2.21797 R10 2.21940 -0.00239 -0.00007 -0.00028 -0.00035 2.21904 R11 4.18552 0.00431 0.00065 0.03136 0.03202 4.21754 R12 4.22487 0.00290 0.00206 0.01200 0.01405 4.23892 R13 4.22087 0.00290 0.00212 0.01166 0.01378 4.23465 R14 4.19188 0.00335 0.00060 0.02361 0.02422 4.21610 R15 4.23913 0.00120 0.00154 -0.00131 0.00023 4.23936 R16 4.23050 0.00170 0.00156 0.00236 0.00392 4.23443 A1 1.57638 0.00012 -0.00008 0.00290 0.00282 1.57920 A2 1.56460 -0.00014 0.00009 -0.00317 -0.00308 1.56151 A3 1.57243 -0.00009 0.00003 -0.00067 -0.00066 1.57177 A4 1.57356 0.00006 -0.00008 0.00082 0.00072 1.57428 A5 1.57881 0.00009 -0.00008 0.00259 0.00251 1.58132 A6 1.52623 0.00033 0.00001 0.00349 0.00346 1.52969 A7 1.52669 0.00030 -0.00006 0.00364 0.00353 1.53022 A8 1.56339 -0.00007 0.00007 -0.00231 -0.00225 1.56115 A9 1.57034 0.00003 -0.00003 0.00079 0.00076 1.57111 A10 1.56805 0.00000 0.00007 -0.00056 -0.00048 1.56757 A11 1.61537 -0.00034 0.00000 -0.00352 -0.00347 1.61190 A12 1.61490 -0.00030 0.00005 -0.00361 -0.00352 1.61138 A13 2.15172 -0.00213 -0.00013 -0.01922 -0.01944 2.13229 A14 2.02280 -0.00102 -0.00075 0.01112 0.01021 2.03301 A15 2.02880 0.00003 -0.00071 0.00739 0.00628 2.03507 A16 1.74023 0.00154 0.00080 -0.00511 -0.00421 1.73602 A17 1.76147 0.00043 0.00108 -0.01993 -0.01909 1.74239 A18 1.67906 0.00235 -0.00012 0.03432 0.03378 1.71284 A19 2.14790 -0.00154 -0.00005 -0.01820 -0.01829 2.12961 A20 2.02015 0.00057 -0.00057 0.01568 0.01492 2.03507 A21 2.02803 -0.00039 -0.00029 0.00525 0.00456 2.03259 A22 1.75313 -0.00002 0.00075 -0.01186 -0.01100 1.74214 A23 1.75638 0.00039 0.00074 -0.01625 -0.01568 1.74069 A24 1.68063 0.00170 -0.00058 0.03275 0.03167 1.71230 A25 3.14315 0.00002 0.00000 0.00009 0.00009 3.14324 A26 3.14102 0.00007 0.00000 0.00029 0.00030 3.14132 A27 3.14499 -0.00014 -0.00001 -0.00024 -0.00025 3.14473 A28 3.14207 -0.00006 0.00001 -0.00033 -0.00032 3.14175 A29 3.14217 -0.00006 0.00000 -0.00007 -0.00007 3.14210 A30 3.14159 0.00000 -0.00001 0.00002 0.00001 3.14160 A31 3.05294 0.00063 -0.00005 0.00714 0.00700 3.05994 A32 3.13251 -0.00059 0.00005 -0.00260 -0.00255 3.12996 A33 3.14037 0.00000 0.00000 0.00001 0.00001 3.14038 A34 3.13189 -0.00055 0.00004 -0.00236 -0.00232 3.12957 A35 3.14214 -0.00006 0.00000 -0.00023 -0.00023 3.14191 D1 1.58504 -0.00035 0.00027 -0.01439 -0.01410 1.57094 D2 -2.55338 -0.00120 0.00057 -0.02945 -0.02891 -2.58230 D3 -0.60006 0.00119 -0.00049 0.02955 0.02905 -0.57101 D4 -3.12183 -0.00023 0.00019 -0.01145 -0.01124 -3.13307 D5 -0.97707 -0.00108 0.00049 -0.02651 -0.02606 -1.00312 D6 0.97625 0.00132 -0.00058 0.03248 0.03191 1.00816 D7 -1.54299 -0.00015 0.00012 -0.00890 -0.00876 -1.55175 D8 0.60177 -0.00100 0.00042 -0.02396 -0.02358 0.57819 D9 2.55509 0.00140 -0.00065 0.03503 0.03438 2.58948 D10 0.02038 -0.00021 0.00018 -0.01118 -0.01098 0.00940 D11 2.16514 -0.00106 0.00048 -0.02624 -0.02579 2.13935 D12 -2.16473 0.00133 -0.00058 0.03276 0.03217 -2.13256 D13 -0.02312 -0.00036 0.00029 -0.00835 -0.00799 -0.03111 D14 2.15589 -0.00144 0.00074 -0.02886 -0.02817 2.12772 D15 -2.20871 0.00114 -0.00051 0.03060 0.03021 -2.17850 D16 2.13628 -0.00132 0.00057 -0.02339 -0.02288 2.11340 D17 -1.96789 -0.00240 0.00102 -0.04390 -0.04306 -2.01095 D18 -0.04931 0.00018 -0.00023 0.01557 0.01532 -0.03398 D19 -2.22819 0.00133 -0.00043 0.03673 0.03637 -2.19182 D20 -0.04918 0.00025 0.00002 0.01621 0.01619 -0.03299 D21 1.86940 0.00283 -0.00124 0.07568 0.07457 1.94398 D22 -1.60754 -0.00001 0.00002 0.00615 0.00619 -1.60135 D23 0.55065 -0.00097 0.00051 -0.01356 -0.01309 0.53756 D24 2.50358 0.00142 -0.00078 0.04497 0.04420 2.54778 D25 3.09938 -0.00012 0.00009 0.00327 0.00338 3.10277 D26 -1.02562 -0.00109 0.00059 -0.01644 -0.01589 -1.04151 D27 0.92731 0.00130 -0.00071 0.04210 0.04140 0.96871 D28 1.52044 -0.00021 0.00017 0.00067 0.00086 1.52131 D29 -2.60456 -0.00117 0.00067 -0.01904 -0.01841 -2.62297 D30 -0.65163 0.00122 -0.00063 0.03950 0.03887 -0.61275 D31 -0.04282 -0.00014 0.00010 0.00300 0.00312 -0.03970 D32 2.11536 -0.00110 0.00060 -0.01671 -0.01616 2.09920 D33 -2.21489 0.00128 -0.00070 0.04183 0.04113 -2.17376 Item Value Threshold Converged? Maximum Force 0.004314 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.108975 0.001800 NO RMS Displacement 0.029497 0.001200 NO Predicted change in Energy=-8.092326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.035175 0.016034 0.004412 2 6 0 0.027634 -0.028105 2.065803 3 8 0 0.014402 -0.058901 3.238789 4 6 0 1.919657 0.855298 0.011928 5 6 0 0.006640 0.045238 -2.056452 6 8 0 -0.020905 0.060427 -3.229728 7 8 0 2.991802 1.333120 0.017320 8 6 0 -1.844587 -0.821185 -0.001283 9 8 0 -2.917342 -1.298766 -0.004810 10 15 0 1.122070 -2.176783 -0.040955 11 17 0 -0.042982 -4.079816 -0.087404 12 17 0 2.526225 -2.562098 -1.747285 13 17 0 2.532512 -2.632552 1.639665 14 15 0 -0.868591 2.288916 0.041245 15 17 0 -3.062319 2.690711 -0.020100 16 17 0 -0.293812 3.570265 1.790670 17 17 0 -0.186205 3.661278 -1.593378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.061877 0.000000 3 O 3.235312 1.173465 0.000000 4 C 2.062934 2.928917 3.857252 0.000000 5 C 2.061268 4.122960 5.296270 2.931558 0.000000 6 O 3.234931 5.296494 6.469715 3.860821 1.173698 7 O 3.236746 3.851689 4.602227 1.173813 3.856211 8 C 2.057783 2.899488 3.812477 4.120717 2.898525 9 O 3.232050 3.817709 4.544593 5.294983 3.816445 10 P 2.447824 3.202036 4.058211 3.135676 3.200592 11 Cl 4.097624 4.588862 5.218680 5.311984 4.571179 12 Cl 3.990055 5.215718 6.118512 3.891190 3.638969 13 Cl 3.990708 3.638565 3.939767 3.897463 5.216500 14 P 2.446251 3.204784 4.064014 3.135354 3.193814 15 Cl 4.092550 4.614191 5.258035 5.309411 4.534728 16 Cl 3.991429 3.623161 3.919553 3.928666 5.226512 17 Cl 3.986195 5.200662 6.101625 3.858133 3.650668 6 7 8 9 10 6 O 0.000000 7 O 4.608631 0.000000 8 C 3.811288 5.294528 0.000000 9 O 4.542780 6.468795 1.174266 0.000000 10 P 4.059529 3.977275 3.261943 4.133893 0.000000 11 Cl 5.197720 6.206510 3.724496 4.000376 2.231824 12 Cl 3.945016 4.301549 5.018296 5.853602 2.243141 13 Cl 6.122341 4.309235 5.013258 5.846725 2.240883 14 P 4.047716 3.977027 3.259924 4.131703 4.889985 15 Cl 5.144930 6.204581 3.717074 3.992140 6.418881 16 Cl 6.131708 4.352568 4.990073 5.814991 6.195816 17 Cl 3.958674 4.256101 5.037606 5.880876 6.180984 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.414600 0.000000 13 Cl 3.422062 3.387688 0.000000 14 P 6.423312 6.185140 6.192197 0.000000 15 Cl 7.413566 7.861742 7.898993 2.231064 0.000000 16 Cl 7.881232 7.620736 6.818054 2.243371 3.423029 17 Cl 7.887523 6.790536 7.579993 2.240763 3.418952 16 17 16 Cl 0.000000 17 Cl 3.386981 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 -0.000748 0.110167 -0.015975 2 6 0 0.000705 -0.094465 -2.067672 3 8 0 0.003078 -0.200495 -3.236335 4 6 0 -0.000212 -1.940788 0.206013 5 6 0 -0.003255 0.353531 2.030875 6 8 0 -0.007970 0.502926 3.195017 7 8 0 -0.000234 -3.107904 0.331222 8 6 0 -0.001261 2.155807 -0.239202 9 8 0 -0.001740 3.323174 -0.366306 10 15 0 2.445032 0.011130 -0.001965 11 17 0 3.709498 1.841347 -0.182165 12 17 0 3.398123 -0.919535 1.802796 13 17 0 3.406224 -1.273555 -1.566334 14 15 0 -2.444952 0.011529 0.000702 15 17 0 -3.703813 1.849471 -0.121286 16 17 0 -3.411521 -1.221394 -1.605025 17 17 0 -3.392084 -0.979451 1.773248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2994565 0.1334172 0.1329998 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.8484547374 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3136 LenP2D= 12107. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.575699937 A.U. after 16 cycles Convg = 0.3949D-09 -V/T = 2.2191 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3136 LenP2D= 12107. 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 0.000443464 -0.000073391 -0.000118721 2 6 0.000409499 0.000097297 0.001311196 3 8 -0.000299635 -0.000057081 -0.001740339 4 6 0.000739843 0.000361482 -0.000002460 5 6 0.000373017 0.000300590 -0.001592770 6 8 -0.000208198 -0.000234382 0.001927946 7 8 -0.001364145 -0.000623279 -0.000009442 8 6 -0.002829634 -0.001263174 -0.000042553 9 8 0.002803776 0.001234462 0.000041124 10 15 0.001836745 0.001719651 -0.000421298 11 17 -0.001256903 -0.000767855 0.000155859 12 17 -0.000448459 -0.000062348 -0.000585118 13 17 -0.000355138 -0.000348788 0.000865866 14 15 0.002671823 0.000185221 0.000681382 15 17 -0.001475192 -0.000240780 -0.000044418 16 17 -0.000627334 -0.000192255 0.000514957 17 17 -0.000413531 -0.000035369 -0.000941211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829634 RMS 0.001044205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003063589 RMS 0.000716575 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.30D+00 RLast= 1.82D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00231 0.02384 0.02773 0.02982 Eigenvalues --- 0.03661 0.06415 0.06452 0.09978 0.10110 Eigenvalues --- 0.10187 0.10527 0.11125 0.11443 0.11472 Eigenvalues --- 0.11516 0.11709 0.13694 0.13709 0.13711 Eigenvalues --- 0.14049 0.17043 0.17110 0.22107 0.23652 Eigenvalues --- 0.24845 0.24897 0.24939 0.24967 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25058 Eigenvalues --- 0.25262 1.08788 1.08906 1.08909 1.10964 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61930252D-04. Quartic linear search produced a step of 0.61766. Iteration 1 RMS(Cart)= 0.03164980 RMS(Int)= 0.00047925 Iteration 2 RMS(Cart)= 0.00053107 RMS(Int)= 0.00016975 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89638 -0.00043 0.00008 -0.00365 -0.00358 3.89281 R2 3.89838 -0.00068 0.00017 -0.00566 -0.00549 3.89289 R3 3.89523 -0.00034 0.00058 -0.00300 -0.00242 3.89281 R4 3.88865 0.00004 0.00411 -0.00109 0.00302 3.89167 R5 4.62572 -0.00058 -0.00187 -0.00529 -0.00717 4.61855 R6 4.62274 -0.00032 -0.00171 -0.00178 -0.00349 4.61925 R7 2.21753 -0.00173 0.00071 -0.00177 -0.00106 2.21647 R8 2.21818 -0.00150 0.00095 -0.00149 -0.00054 2.21765 R9 2.21797 -0.00193 0.00060 -0.00196 -0.00136 2.21661 R10 2.21904 -0.00306 -0.00022 -0.00286 -0.00308 2.21596 R11 4.21754 0.00131 0.01977 0.00114 0.02092 4.23845 R12 4.23892 0.00018 0.00868 -0.01217 -0.00349 4.23543 R13 4.23465 0.00050 0.00851 -0.00770 0.00081 4.23546 R14 4.21610 0.00141 0.01496 0.00668 0.02164 4.23773 R15 4.23936 0.00013 0.00014 -0.00448 -0.00434 4.23502 R16 4.23443 0.00054 0.00242 -0.00087 0.00155 4.23598 A1 1.57920 0.00004 0.00174 0.00009 0.00184 1.58104 A2 1.56151 -0.00004 -0.00191 -0.00004 -0.00195 1.55956 A3 1.57177 -0.00002 -0.00041 -0.00016 -0.00062 1.57115 A4 1.57428 -0.00008 0.00044 -0.00082 -0.00043 1.57385 A5 1.58132 0.00000 0.00155 -0.00037 0.00118 1.58250 A6 1.52969 0.00073 0.00214 0.00540 0.00744 1.53712 A7 1.53022 0.00069 0.00218 0.00517 0.00725 1.53747 A8 1.56115 0.00000 -0.00139 0.00032 -0.00107 1.56008 A9 1.57111 -0.00004 0.00047 -0.00013 0.00037 1.57147 A10 1.56757 0.00012 -0.00030 0.00088 0.00060 1.56817 A11 1.61190 -0.00075 -0.00214 -0.00552 -0.00756 1.60434 A12 1.61138 -0.00067 -0.00217 -0.00505 -0.00713 1.60426 A13 2.13229 -0.00178 -0.01200 -0.00972 -0.02174 2.11055 A14 2.03301 -0.00005 0.00631 0.00529 0.01132 2.04433 A15 2.03507 0.00034 0.00388 0.00564 0.00897 2.04404 A16 1.73602 0.00099 -0.00260 0.00106 -0.00136 1.73466 A17 1.74239 0.00065 -0.01179 0.00112 -0.01088 1.73151 A18 1.71284 0.00034 0.02086 -0.00315 0.01700 1.72984 A19 2.12961 -0.00146 -0.01130 -0.00912 -0.02040 2.10921 A20 2.03507 0.00050 0.00921 0.00481 0.01370 2.04877 A21 2.03259 0.00002 0.00282 0.00382 0.00610 2.03869 A22 1.74214 0.00040 -0.00679 -0.00036 -0.00699 1.73515 A23 1.74069 0.00064 -0.00969 0.00138 -0.00846 1.73224 A24 1.71230 0.00024 0.01956 0.00040 0.01921 1.73151 A25 3.14324 -0.00006 0.00006 -0.00041 -0.00035 3.14289 A26 3.14132 0.00003 0.00018 0.00007 0.00026 3.14157 A27 3.14473 -0.00017 -0.00016 -0.00082 -0.00098 3.14376 A28 3.14175 -0.00003 -0.00020 -0.00007 -0.00027 3.14148 A29 3.14210 -0.00004 -0.00004 -0.00017 -0.00021 3.14189 A30 3.14160 0.00002 0.00001 0.00012 0.00012 3.14173 A31 3.05994 0.00142 0.00432 0.01056 0.01468 3.07463 A32 3.12996 -0.00056 -0.00158 -0.00250 -0.00408 3.12588 A33 3.14038 0.00001 0.00000 0.00003 0.00003 3.14041 A34 3.12957 -0.00054 -0.00143 -0.00243 -0.00387 3.12571 A35 3.14191 -0.00005 -0.00014 -0.00024 -0.00038 3.14153 D1 1.57094 -0.00008 -0.00871 -0.00111 -0.00980 1.56115 D2 -2.58230 -0.00035 -0.01786 -0.00345 -0.02132 -2.60362 D3 -0.57101 0.00034 0.01794 0.00085 0.01879 -0.55222 D4 -3.13307 -0.00004 -0.00694 -0.00100 -0.00793 -3.14100 D5 -1.00312 -0.00032 -0.01609 -0.00334 -0.01946 -1.02258 D6 1.00816 0.00037 0.01971 0.00096 0.02066 1.02882 D7 -1.55175 -0.00004 -0.00541 -0.00137 -0.00677 -1.55852 D8 0.57819 -0.00031 -0.01456 -0.00371 -0.01829 0.55990 D9 2.58948 0.00038 0.02124 0.00059 0.02182 2.61130 D10 0.00940 -0.00004 -0.00678 -0.00106 -0.00782 0.00158 D11 2.13935 -0.00031 -0.01593 -0.00340 -0.01935 2.12000 D12 -2.13256 0.00038 0.01987 0.00090 0.02077 -2.11179 D13 -0.03111 -0.00007 -0.00494 0.00558 0.00071 -0.03040 D14 2.12772 -0.00070 -0.01740 -0.00168 -0.01918 2.10853 D15 -2.17850 0.00056 0.01866 0.00936 0.02825 -2.15024 D16 2.11340 -0.00057 -0.01413 0.00196 -0.01236 2.10104 D17 -2.01095 -0.00120 -0.02660 -0.00531 -0.03226 -2.04321 D18 -0.03398 0.00007 0.00946 0.00573 0.01518 -0.01880 D19 -2.19182 0.00066 0.02246 0.00990 0.03249 -2.15933 D20 -0.03299 0.00003 0.01000 0.00264 0.01259 -0.02040 D21 1.94398 0.00129 0.04606 0.01368 0.06003 2.00401 D22 -1.60135 0.00000 0.00382 0.00646 0.01033 -1.59101 D23 0.53756 -0.00030 -0.00809 0.00195 -0.00618 0.53138 D24 2.54778 0.00043 0.02730 0.00928 0.03657 2.58434 D25 3.10277 -0.00005 0.00209 0.00632 0.00846 3.11123 D26 -1.04151 -0.00035 -0.00982 0.00180 -0.00805 -1.04957 D27 0.96871 0.00039 0.02557 0.00914 0.03469 1.00340 D28 1.52131 -0.00004 0.00053 0.00675 0.00733 1.52863 D29 -2.62297 -0.00034 -0.01137 0.00223 -0.00918 -2.63216 D30 -0.61275 0.00040 0.02401 0.00957 0.03356 -0.57919 D31 -0.03970 -0.00005 0.00193 0.00637 0.00835 -0.03135 D32 2.09920 -0.00035 -0.00998 0.00185 -0.00816 2.09104 D33 -2.17376 0.00039 0.02541 0.00919 0.03458 -2.13918 Item Value Threshold Converged? Maximum Force 0.003064 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.115225 0.001800 NO RMS Displacement 0.031651 0.001200 NO Predicted change in Energy=-2.311285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.059647 0.026543 0.003893 2 6 0 0.046396 -0.023643 2.063225 3 8 0 0.026431 -0.058975 3.235428 4 6 0 1.941436 0.864664 0.015314 5 6 0 0.031352 0.058892 -2.055647 6 8 0 0.001316 0.073438 -3.228150 7 8 0 3.013420 1.342116 0.022898 8 6 0 -1.821435 -0.811608 -0.005497 9 8 0 -2.892492 -1.288982 -0.010791 10 15 0 1.128669 -2.170779 -0.043651 11 17 0 -0.097370 -4.048581 -0.079141 12 17 0 2.505574 -2.600640 -1.759097 13 17 0 2.505910 -2.673646 1.651581 14 15 0 -0.859993 2.290968 0.045686 15 17 0 -3.075692 2.633313 -0.002676 16 17 0 -0.326613 3.588119 1.793633 17 17 0 -0.247180 3.661884 -1.618570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059985 0.000000 3 O 3.232837 1.172906 0.000000 4 C 2.060027 2.928175 3.858691 0.000000 5 C 2.059989 4.119726 5.292390 2.930285 0.000000 6 O 3.232910 5.292457 6.464983 3.861368 1.172978 7 O 3.233554 3.851164 4.604944 1.173528 3.854834 8 C 2.059382 2.896427 3.805872 4.119408 2.897189 9 O 3.232018 3.813094 4.535522 5.292044 3.814061 10 P 2.444032 3.196941 4.053024 3.142926 3.197447 11 Cl 4.078993 4.561855 5.188319 5.320304 4.560097 12 Cl 3.999098 5.224807 6.127927 3.933842 3.644561 13 Cl 3.998761 3.638842 3.936101 3.938989 5.228168 14 P 2.444403 3.201473 4.059856 3.143767 3.192532 15 Cl 4.077456 4.590730 5.230383 5.319776 4.527257 16 Cl 4.004646 3.640967 3.937602 3.965309 5.234552 17 Cl 3.992773 5.217749 6.122169 3.909482 3.640078 6 7 8 9 10 6 O 0.000000 7 O 4.609949 0.000000 8 C 3.806734 5.292935 0.000000 9 O 4.536706 6.465570 1.172636 0.000000 10 P 4.055672 3.987122 3.248371 4.116841 0.000000 11 Cl 5.188163 6.224712 3.668218 3.928456 2.242894 12 Cl 3.947166 4.356459 4.999876 5.823756 2.241295 13 Cl 6.134430 4.363086 4.993897 5.815798 2.241311 14 P 4.046888 3.988003 3.248533 4.117072 4.885688 15 Cl 5.140489 6.224559 3.666149 3.926579 6.384171 16 Cl 6.138308 4.397255 4.982866 5.798775 6.217585 17 Cl 3.940742 4.325187 5.009233 5.838981 6.196231 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.419664 0.000000 13 Cl 3.415100 3.411459 0.000000 14 P 6.386475 6.205813 6.209315 0.000000 15 Cl 7.316007 7.850466 7.877478 2.242512 0.000000 16 Cl 7.866322 7.677494 6.874086 2.241074 3.419915 17 Cl 7.864067 6.842266 7.642795 2.241584 3.416073 16 17 16 Cl 0.000000 17 Cl 3.413924 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 -0.000174 0.079136 -0.007138 2 6 0 0.005552 0.003502 -2.065727 3 8 0 0.009932 -0.025470 -3.238266 4 6 0 0.000496 -1.978618 0.089588 5 6 0 -0.006526 0.199928 2.049296 6 8 0 -0.012278 0.282975 3.219317 7 8 0 0.000854 -3.150901 0.143613 8 6 0 -0.000564 2.136150 -0.105864 9 8 0 -0.000655 3.307436 -0.162134 10 15 0 2.442489 -0.001943 0.003510 11 17 0 3.658662 1.880727 -0.080445 12 17 0 3.424595 -0.993752 1.757131 13 17 0 3.433918 -1.143453 -1.651029 14 15 0 -2.443194 -0.003017 -0.003439 15 17 0 -3.657196 1.882228 -0.033618 16 17 0 -3.440019 -1.107908 -1.679139 17 17 0 -3.417528 -1.031218 1.733850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991835 0.1332216 0.1331350 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9720375108 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3136 LenP2D= 12111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.575978812 A.U. after 17 cycles Convg = 0.4428D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3136 LenP2D= 12111. 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 0.000561888 0.000235385 0.000047229 2 6 0.000370754 0.000127108 0.000678971 3 8 -0.000202875 -0.000034733 -0.000542112 4 6 0.000456755 0.000216811 -0.000004631 5 6 0.000336774 0.000238120 -0.000749814 6 8 -0.000142628 -0.000160369 0.000602028 7 8 -0.000422187 -0.000191286 -0.000008884 8 6 -0.000881627 -0.000397008 -0.000046652 9 8 0.000702248 0.000313090 0.000028935 10 15 -0.000341373 -0.000921920 0.000097596 11 17 -0.000108233 0.000510429 -0.000103509 12 17 -0.000019087 0.000055021 0.000034967 13 17 0.000111036 0.000115689 -0.000008465 14 15 -0.000828301 0.000194711 -0.000145715 15 17 0.000257360 -0.000349591 0.000080429 16 17 0.000046775 -0.000016451 -0.000086592 17 17 0.000102721 0.000064996 0.000126220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921920 RMS 0.000363395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001277419 RMS 0.000316911 Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 1.21D+00 RLast= 1.42D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00228 0.00230 0.02156 0.02921 0.03061 Eigenvalues --- 0.03525 0.06417 0.06445 0.09778 0.10120 Eigenvalues --- 0.10185 0.10405 0.11105 0.11435 0.11472 Eigenvalues --- 0.11523 0.11666 0.13682 0.13711 0.13716 Eigenvalues --- 0.14134 0.17280 0.17498 0.21864 0.23403 Eigenvalues --- 0.24808 0.24922 0.24959 0.24978 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25006 0.25148 Eigenvalues --- 0.25274 1.08693 1.08906 1.08910 1.10090 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79504603D-05. Quartic linear search produced a step of 0.11654. Iteration 1 RMS(Cart)= 0.01057949 RMS(Int)= 0.00004381 Iteration 2 RMS(Cart)= 0.00004903 RMS(Int)= 0.00001584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89281 0.00013 -0.00042 0.00151 0.00109 3.89390 R2 3.89289 0.00004 -0.00064 0.00087 0.00023 3.89311 R3 3.89281 0.00015 -0.00028 0.00159 0.00131 3.89412 R4 3.89167 0.00020 0.00035 0.00197 0.00232 3.89399 R5 4.61855 0.00006 -0.00084 0.00099 0.00015 4.61870 R6 4.61925 0.00006 -0.00041 0.00085 0.00045 4.61970 R7 2.21647 -0.00054 -0.00012 -0.00028 -0.00040 2.21607 R8 2.21765 -0.00046 -0.00006 -0.00022 -0.00029 2.21736 R9 2.21661 -0.00060 -0.00016 -0.00034 -0.00050 2.21611 R10 2.21596 -0.00077 -0.00036 -0.00048 -0.00084 2.21512 R11 4.23845 -0.00037 0.00244 -0.00214 0.00030 4.23876 R12 4.23543 -0.00005 -0.00041 0.00107 0.00067 4.23610 R13 4.23546 0.00004 0.00009 0.00164 0.00173 4.23719 R14 4.23773 -0.00031 0.00252 -0.00201 0.00051 4.23824 R15 4.23502 -0.00007 -0.00051 0.00054 0.00003 4.23505 R16 4.23598 -0.00003 0.00018 0.00078 0.00096 4.23694 A1 1.58104 -0.00003 0.00021 -0.00056 -0.00034 1.58070 A2 1.55956 0.00004 -0.00023 0.00071 0.00049 1.56005 A3 1.57115 0.00005 -0.00007 0.00014 0.00006 1.57121 A4 1.57385 -0.00013 -0.00005 -0.00069 -0.00074 1.57311 A5 1.58250 -0.00005 0.00014 -0.00085 -0.00071 1.58179 A6 1.53712 0.00065 0.00087 0.00332 0.00417 1.54130 A7 1.53747 0.00063 0.00084 0.00315 0.00398 1.54145 A8 1.56008 0.00004 -0.00012 0.00069 0.00057 1.56065 A9 1.57147 -0.00008 0.00004 -0.00031 -0.00026 1.57122 A10 1.56817 0.00012 0.00007 0.00063 0.00070 1.56888 A11 1.60434 -0.00065 -0.00088 -0.00330 -0.00417 1.60017 A12 1.60426 -0.00063 -0.00083 -0.00316 -0.00398 1.60028 A13 2.11055 -0.00084 -0.00253 -0.00451 -0.00704 2.10351 A14 2.04433 0.00008 0.00132 0.00050 0.00179 2.04612 A15 2.04404 0.00000 0.00105 0.00134 0.00235 2.04639 A16 1.73466 0.00049 -0.00016 0.00108 0.00093 1.73560 A17 1.73151 0.00064 -0.00127 0.00357 0.00230 1.73381 A18 1.72984 -0.00017 0.00198 -0.00125 0.00067 1.73051 A19 2.10921 -0.00074 -0.00238 -0.00360 -0.00597 2.10325 A20 2.04877 0.00010 0.00160 0.00011 0.00168 2.05045 A21 2.03869 0.00024 0.00071 0.00225 0.00293 2.04162 A22 1.73515 0.00045 -0.00081 0.00098 0.00017 1.73532 A23 1.73224 0.00041 -0.00099 0.00271 0.00172 1.73396 A24 1.73151 -0.00035 0.00224 -0.00214 0.00004 1.73155 A25 3.14289 -0.00008 -0.00004 -0.00032 -0.00036 3.14253 A26 3.14157 0.00001 0.00003 0.00003 0.00006 3.14163 A27 3.14376 -0.00016 -0.00011 -0.00066 -0.00077 3.14299 A28 3.14148 0.00000 -0.00003 0.00001 -0.00002 3.14146 A29 3.14189 -0.00001 -0.00002 -0.00005 -0.00008 3.14181 A30 3.14173 0.00000 0.00001 -0.00002 0.00000 3.14172 A31 3.07463 0.00128 0.00171 0.00646 0.00814 3.08277 A32 3.12588 -0.00036 -0.00048 -0.00141 -0.00189 3.12400 A33 3.14041 0.00001 0.00000 0.00005 0.00006 3.14047 A34 3.12571 -0.00035 -0.00045 -0.00139 -0.00184 3.12386 A35 3.14153 -0.00004 -0.00004 -0.00018 -0.00022 3.14131 D1 1.56115 0.00009 -0.00114 0.00239 0.00125 1.56239 D2 -2.60362 0.00010 -0.00249 0.00017 -0.00231 -2.60592 D3 -0.55222 -0.00007 0.00219 -0.00003 0.00216 -0.55006 D4 -3.14100 0.00006 -0.00092 0.00183 0.00090 -3.14010 D5 -1.02258 0.00007 -0.00227 -0.00039 -0.00265 -1.02523 D6 1.02882 -0.00010 0.00241 -0.00059 0.00181 1.03063 D7 -1.55852 0.00001 -0.00079 0.00099 0.00020 -1.55832 D8 0.55990 0.00002 -0.00213 -0.00123 -0.00335 0.55655 D9 2.61130 -0.00015 0.00254 -0.00143 0.00111 2.61241 D10 0.00158 0.00005 -0.00091 0.00167 0.00076 0.00234 D11 2.12000 0.00006 -0.00225 -0.00054 -0.00279 2.11720 D12 -2.11179 -0.00011 0.00242 -0.00074 0.00167 -2.11012 D13 -0.03040 0.00010 0.00008 0.00240 0.00248 -0.02792 D14 2.10853 -0.00016 -0.00224 -0.00117 -0.00342 2.10511 D15 -2.15024 0.00015 0.00329 0.00045 0.00377 -2.14647 D16 2.10104 -0.00013 -0.00144 -0.00096 -0.00243 2.09862 D17 -2.04321 -0.00039 -0.00376 -0.00452 -0.00833 -2.05153 D18 -0.01880 -0.00008 0.00177 -0.00290 -0.00113 -0.01993 D19 -2.15933 0.00023 0.00379 0.00146 0.00527 -2.15407 D20 -0.02040 -0.00003 0.00147 -0.00210 -0.00063 -0.02103 D21 2.00401 0.00028 0.00700 -0.00048 0.00656 2.01057 D22 -1.59101 0.00000 0.00120 -0.00007 0.00114 -1.58988 D23 0.53138 0.00005 -0.00072 -0.00198 -0.00270 0.52868 D24 2.58434 -0.00015 0.00426 -0.00297 0.00128 2.58562 D25 3.11123 0.00002 0.00099 0.00046 0.00145 3.11267 D26 -1.04957 0.00007 -0.00094 -0.00145 -0.00239 -1.05195 D27 1.00340 -0.00013 0.00404 -0.00245 0.00159 1.00499 D28 1.52863 0.00008 0.00085 0.00133 0.00219 1.53083 D29 -2.63216 0.00013 -0.00107 -0.00057 -0.00164 -2.63380 D30 -0.57919 -0.00007 0.00391 -0.00157 0.00233 -0.57686 D31 -0.03135 0.00003 0.00097 0.00061 0.00159 -0.02976 D32 2.09104 0.00008 -0.00095 -0.00130 -0.00224 2.08880 D33 -2.13918 -0.00012 0.00403 -0.00229 0.00173 -2.13745 Item Value Threshold Converged? Maximum Force 0.001277 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.043049 0.001800 NO RMS Displacement 0.010573 0.001200 NO Predicted change in Energy=-2.229335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.067171 0.029754 0.003475 2 6 0 0.054250 -0.019171 2.063417 3 8 0 0.032786 -0.054096 3.235393 4 6 0 1.948952 0.868192 0.014783 5 6 0 0.040585 0.061571 -2.056789 6 8 0 0.010406 0.074341 -3.229047 7 8 0 3.020759 1.345670 0.022248 8 6 0 -1.814920 -0.809152 -0.006104 9 8 0 -2.885494 -1.286521 -0.011302 10 15 0 1.127357 -2.171953 -0.043184 11 17 0 -0.119487 -4.036181 -0.079514 12 17 0 2.499396 -2.613670 -1.759979 13 17 0 2.501199 -2.686018 1.652658 14 15 0 -0.861874 2.290584 0.045688 15 17 0 -3.081245 2.610533 -0.000142 16 17 0 -0.339614 3.590832 1.794714 17 17 0 -0.260851 3.668368 -1.617878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060564 0.000000 3 O 3.233188 1.172692 0.000000 4 C 2.060147 2.928175 3.859357 0.000000 5 C 2.060681 4.121020 5.293451 2.929832 0.000000 6 O 3.233327 5.293472 6.465754 3.861424 1.172716 7 O 3.233523 3.850888 4.605608 1.173376 3.853926 8 C 2.060612 2.898411 3.806761 4.120759 2.899373 9 O 3.232805 3.814804 4.536106 5.292952 3.816189 10 P 2.444112 3.197467 4.053698 3.149740 3.197547 11 Cl 4.071063 4.556172 5.183512 5.323552 4.552671 12 Cl 4.001646 5.227668 6.131013 3.946660 3.645649 13 Cl 4.002463 3.642575 3.940194 3.952217 5.231048 14 P 2.444639 3.200856 4.058590 3.150381 3.194267 15 Cl 4.070989 4.583116 5.221697 5.323425 4.524690 16 Cl 4.006905 3.641353 3.936970 3.977242 5.237777 17 Cl 3.996986 5.220073 6.123495 3.922983 3.645887 6 7 8 9 10 6 O 0.000000 7 O 4.609709 0.000000 8 C 3.807852 5.294134 0.000000 9 O 4.537847 6.466326 1.172193 0.000000 10 P 4.055015 3.995363 3.242776 4.109499 0.000000 11 Cl 5.180041 6.231840 3.646038 3.900779 2.243053 12 Cl 3.946978 4.373160 4.994565 5.815172 2.241649 13 Cl 6.136340 4.379805 4.990290 5.808942 2.242227 14 P 4.049258 3.996029 3.243353 4.110226 4.886632 15 Cl 5.139688 6.231759 3.646623 3.901983 6.370742 16 Cl 6.142181 4.412990 4.977885 5.790662 6.224111 17 Cl 3.947970 4.342107 5.006109 5.832731 6.206137 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.421411 0.000000 13 Cl 3.419262 3.413404 0.000000 14 P 6.371402 6.213716 6.217650 0.000000 15 Cl 7.277164 7.844289 7.870761 2.242782 0.000000 16 Cl 7.857004 7.693611 6.891244 2.241092 3.420385 17 Cl 7.857902 6.863173 7.661823 2.242091 3.419167 16 17 16 Cl 0.000000 17 Cl 3.414381 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 0.000038 0.069198 -0.004069 2 6 0 0.004081 0.052052 -2.064558 3 8 0 0.007108 0.058069 -3.237230 4 6 0 0.000398 -1.990607 0.033475 5 6 0 -0.004463 0.129389 2.055728 6 8 0 -0.008283 0.179552 3.227364 7 8 0 0.000650 -3.163807 0.053833 8 6 0 -0.000050 2.129435 -0.043358 9 8 0 0.000060 3.301410 -0.065961 10 15 0 2.443094 -0.002361 0.002336 11 17 0 3.638434 1.895427 -0.026873 12 17 0 3.434601 -1.034978 1.727330 13 17 0 3.442801 -1.088118 -1.685650 14 15 0 -2.443536 -0.002949 -0.002610 15 17 0 -3.638587 1.894805 0.018752 16 17 0 -3.448295 -1.050238 -1.710280 17 17 0 -3.428428 -1.072784 1.703969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2989846 0.1332287 0.1331326 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.8841941248 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576012352 A.U. after 14 cycles Convg = 0.6208D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12111. 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 0.000407192 0.000217811 0.000045434 2 6 0.000230288 0.000074949 0.000062291 3 8 -0.000115237 -0.000021046 -0.000128221 4 6 0.000014159 0.000008431 0.000002819 5 6 0.000203870 0.000138382 -0.000031863 6 8 -0.000080320 -0.000084803 0.000108639 7 8 -0.000099365 -0.000044064 -0.000009094 8 6 0.000065959 0.000029914 -0.000029968 9 8 0.000050671 0.000026905 0.000018101 10 15 -0.000359544 -0.000767251 0.000115525 11 17 0.000140393 0.000404158 -0.000052274 12 17 -0.000050257 0.000037426 0.000140891 13 17 -0.000048225 0.000105515 -0.000203826 14 15 -0.000785130 0.000082178 -0.000175541 15 17 0.000335210 -0.000161719 0.000036023 16 17 0.000059945 -0.000018966 -0.000108856 17 17 0.000030391 -0.000027819 0.000209921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785130 RMS 0.000210897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000860704 RMS 0.000177938 Search for a local minimum. Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.50D+00 RLast= 2.33D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00228 0.00230 0.02122 0.02958 0.02983 Eigenvalues --- 0.03506 0.06253 0.06419 0.09300 0.10128 Eigenvalues --- 0.10186 0.10249 0.11100 0.11461 0.11497 Eigenvalues --- 0.11538 0.11566 0.13066 0.13711 0.13713 Eigenvalues --- 0.13886 0.14968 0.17588 0.18054 0.24168 Eigenvalues --- 0.24823 0.24941 0.24969 0.24992 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25015 0.25096 Eigenvalues --- 0.25395 1.08884 1.08902 1.08925 1.11053 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33625034D-05. Quartic linear search produced a step of 0.49484. Iteration 1 RMS(Cart)= 0.00676548 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89390 -0.00007 0.00054 -0.00108 -0.00054 3.89336 R2 3.89311 -0.00009 0.00011 -0.00107 -0.00096 3.89215 R3 3.89412 -0.00008 0.00065 -0.00123 -0.00058 3.89354 R4 3.89399 -0.00013 0.00115 -0.00196 -0.00081 3.89318 R5 4.61870 0.00006 0.00008 0.00060 0.00068 4.61938 R6 4.61970 0.00002 0.00022 0.00004 0.00026 4.61996 R7 2.21607 -0.00013 -0.00020 -0.00001 -0.00021 2.21586 R8 2.21736 -0.00011 -0.00014 -0.00002 -0.00016 2.21720 R9 2.21611 -0.00011 -0.00025 0.00004 -0.00021 2.21590 R10 2.21512 -0.00006 -0.00041 0.00015 -0.00027 2.21485 R11 4.23876 -0.00041 0.00015 -0.00329 -0.00315 4.23561 R12 4.23610 -0.00015 0.00033 -0.00069 -0.00036 4.23574 R13 4.23719 -0.00021 0.00086 -0.00190 -0.00104 4.23615 R14 4.23824 -0.00036 0.00025 -0.00299 -0.00274 4.23550 R15 4.23505 -0.00008 0.00002 -0.00003 -0.00002 4.23503 R16 4.23694 -0.00016 0.00047 -0.00127 -0.00079 4.23614 A1 1.58070 -0.00003 -0.00017 -0.00040 -0.00057 1.58013 A2 1.56005 0.00003 0.00024 0.00046 0.00069 1.56074 A3 1.57121 0.00002 0.00003 0.00008 0.00011 1.57132 A4 1.57311 -0.00005 -0.00037 -0.00009 -0.00046 1.57265 A5 1.58179 -0.00004 -0.00035 -0.00048 -0.00083 1.58095 A6 1.54130 0.00043 0.00207 0.00143 0.00349 1.54478 A7 1.54145 0.00043 0.00197 0.00146 0.00342 1.54487 A8 1.56065 0.00003 0.00028 0.00042 0.00071 1.56136 A9 1.57122 -0.00004 -0.00013 -0.00017 -0.00030 1.57092 A10 1.56888 0.00005 0.00035 0.00007 0.00043 1.56930 A11 1.60017 -0.00042 -0.00206 -0.00139 -0.00344 1.59672 A12 1.60028 -0.00044 -0.00197 -0.00150 -0.00346 1.59681 A13 2.10351 -0.00022 -0.00348 0.00075 -0.00273 2.10078 A14 2.04612 0.00005 0.00089 -0.00042 0.00046 2.04658 A15 2.04639 -0.00001 0.00116 -0.00043 0.00073 2.04712 A16 1.73560 0.00014 0.00046 0.00071 0.00118 1.73677 A17 1.73381 0.00023 0.00114 0.00124 0.00238 1.73619 A18 1.73051 -0.00015 0.00033 -0.00198 -0.00165 1.72886 A19 2.10325 -0.00025 -0.00295 0.00066 -0.00228 2.10096 A20 2.05045 -0.00001 0.00083 -0.00076 0.00007 2.05052 A21 2.04162 0.00015 0.00145 0.00000 0.00145 2.04307 A22 1.73532 0.00021 0.00009 0.00138 0.00147 1.73679 A23 1.73396 0.00014 0.00085 0.00093 0.00179 1.73575 A24 1.73155 -0.00023 0.00002 -0.00237 -0.00236 1.72919 A25 3.14253 -0.00005 -0.00018 -0.00016 -0.00034 3.14219 A26 3.14163 0.00000 0.00003 -0.00001 0.00002 3.14165 A27 3.14299 -0.00009 -0.00038 -0.00027 -0.00066 3.14233 A28 3.14146 0.00001 -0.00001 0.00005 0.00004 3.14150 A29 3.14181 -0.00001 -0.00004 -0.00004 -0.00008 3.14173 A30 3.14172 -0.00001 0.00000 -0.00004 -0.00004 3.14168 A31 3.08277 0.00086 0.00403 0.00289 0.00690 3.08967 A32 3.12400 -0.00020 -0.00093 -0.00050 -0.00144 3.12256 A33 3.14047 0.00002 0.00003 0.00007 0.00009 3.14056 A34 3.12386 -0.00019 -0.00091 -0.00046 -0.00137 3.12249 A35 3.14131 -0.00003 -0.00011 -0.00010 -0.00021 3.14110 D1 1.56239 0.00006 0.00062 0.00131 0.00192 1.56432 D2 -2.60592 0.00011 -0.00114 0.00268 0.00154 -2.60438 D3 -0.55006 -0.00007 0.00107 -0.00084 0.00023 -0.54983 D4 -3.14010 0.00003 0.00045 0.00091 0.00135 -3.13875 D5 -1.02523 0.00008 -0.00131 0.00228 0.00097 -1.02426 D6 1.03063 -0.00009 0.00090 -0.00124 -0.00034 1.03029 D7 -1.55832 -0.00001 0.00010 0.00043 0.00053 -1.55779 D8 0.55655 0.00004 -0.00166 0.00180 0.00015 0.55669 D9 2.61241 -0.00013 0.00055 -0.00171 -0.00117 2.61124 D10 0.00234 0.00002 0.00038 0.00085 0.00123 0.00356 D11 2.11720 0.00007 -0.00138 0.00222 0.00085 2.11805 D12 -2.11012 -0.00010 0.00083 -0.00129 -0.00047 -2.11059 D13 -0.02792 0.00005 0.00123 -0.00135 -0.00013 -0.02805 D14 2.10511 -0.00008 -0.00169 0.00000 -0.00170 2.10341 D15 -2.14647 0.00008 0.00187 -0.00271 -0.00083 -2.14730 D16 2.09862 -0.00007 -0.00120 -0.00065 -0.00186 2.09675 D17 -2.05153 -0.00020 -0.00412 0.00070 -0.00343 -2.05497 D18 -0.01993 -0.00004 -0.00056 -0.00201 -0.00257 -0.02250 D19 -2.15407 0.00012 0.00261 -0.00290 -0.00028 -2.15435 D20 -0.02103 -0.00001 -0.00031 -0.00154 -0.00185 -0.02288 D21 2.01057 0.00015 0.00325 -0.00425 -0.00099 2.00959 D22 -1.58988 -0.00001 0.00056 -0.00265 -0.00209 -1.59197 D23 0.52868 0.00006 -0.00133 -0.00069 -0.00202 0.52667 D24 2.58562 -0.00013 0.00063 -0.00467 -0.00404 2.58158 D25 3.11267 0.00001 0.00072 -0.00226 -0.00154 3.11113 D26 -1.05195 0.00008 -0.00118 -0.00029 -0.00147 -1.05342 D27 1.00499 -0.00011 0.00079 -0.00428 -0.00349 1.00149 D28 1.53083 0.00005 0.00109 -0.00178 -0.00069 1.53014 D29 -2.63380 0.00012 -0.00081 0.00019 -0.00062 -2.63442 D30 -0.57686 -0.00007 0.00116 -0.00379 -0.00264 -0.57950 D31 -0.02976 0.00002 0.00079 -0.00220 -0.00142 -0.03118 D32 2.08880 0.00009 -0.00111 -0.00024 -0.00134 2.08745 D33 -2.13745 -0.00011 0.00086 -0.00422 -0.00337 -2.14082 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.026682 0.001800 NO RMS Displacement 0.006761 0.001200 NO Predicted change in Energy=-1.206095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.071702 0.031754 0.003298 2 6 0 0.060405 -0.015580 2.063002 3 8 0 0.038546 -0.049792 3.234882 4 6 0 1.952949 0.870151 0.013651 5 6 0 0.046198 0.063008 -2.056681 6 8 0 0.015820 0.074295 -3.228838 7 8 0 3.024645 1.347675 0.020486 8 6 0 -1.809964 -0.807057 -0.005585 9 8 0 -2.880410 -1.284370 -0.010202 10 15 0 1.124530 -2.173888 -0.042907 11 17 0 -0.132803 -4.029022 -0.080502 12 17 0 2.495925 -2.621169 -1.758525 13 17 0 2.497763 -2.693026 1.651151 14 15 0 -0.865306 2.289443 0.045503 15 17 0 -3.084994 2.596413 -0.002668 16 17 0 -0.349385 3.590903 1.795497 17 17 0 -0.266249 3.673342 -1.613123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060279 0.000000 3 O 3.232783 1.172583 0.000000 4 C 2.059638 2.926787 3.858440 0.000000 5 C 2.060373 4.120457 5.292770 2.928046 0.000000 6 O 3.232899 5.292792 6.464951 3.859999 1.172605 7 O 3.232928 3.849294 4.604568 1.173290 3.851771 8 C 2.060182 2.898925 3.806713 4.119820 2.899888 9 O 3.232232 3.815284 4.535974 5.291870 3.816876 10 P 2.444471 3.197735 4.054016 3.155258 3.197153 11 Cl 4.066786 4.554082 5.182220 5.325517 4.547750 12 Cl 4.002359 5.227325 6.130645 3.952815 3.646212 13 Cl 4.003201 3.644043 3.942415 3.959098 5.230097 14 P 2.444776 3.200059 4.057229 3.155625 3.194845 15 Cl 4.067216 4.580724 5.219256 5.325516 4.521225 16 Cl 4.007099 3.639534 3.934079 3.984747 5.238493 17 Cl 3.998524 5.218117 6.120276 3.927991 3.650874 6 7 8 9 10 6 O 0.000000 7 O 4.607888 0.000000 8 C 3.807838 5.293109 0.000000 9 O 4.538033 6.465159 1.172051 0.000000 10 P 4.053853 4.001983 3.237419 4.102665 0.000000 11 Cl 5.174101 6.236069 3.633118 3.884250 2.241388 12 Cl 3.946931 4.381341 4.990439 5.809358 2.241457 13 Cl 6.134526 4.389071 4.985797 5.802512 2.241675 14 P 4.050256 4.002409 3.237793 4.103156 4.887596 15 Cl 5.136566 6.235990 3.634463 3.886180 6.362192 16 Cl 6.143603 4.423439 4.971845 5.782294 6.227759 17 Cl 3.955153 4.348263 5.004120 5.829417 6.212081 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.421698 0.000000 13 Cl 3.421022 3.410434 0.000000 14 P 6.362032 6.218240 6.222004 0.000000 15 Cl 7.253819 7.839187 7.866413 2.241331 0.000000 16 Cl 7.850449 7.701734 6.900351 2.241083 3.421398 17 Cl 7.854499 6.875436 7.669804 2.241670 3.420331 16 17 16 Cl 0.000000 17 Cl 3.410631 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 0.000089 0.062873 -0.004341 2 6 0 0.002773 0.021998 -2.064214 3 8 0 0.004666 0.015791 -3.236778 4 6 0 0.000235 -1.995889 0.055742 5 6 0 -0.002890 0.143893 2.054436 6 8 0 -0.005112 0.207122 3.225334 7 8 0 0.000383 -3.168706 0.089031 8 6 0 0.000124 2.122135 -0.065917 9 8 0 0.000254 3.293649 -0.101386 10 15 0 2.443735 -0.000391 0.001389 11 17 0 3.626568 1.902871 -0.046769 12 17 0 3.440488 -1.012084 1.735486 13 17 0 3.447357 -1.101145 -1.673779 14 15 0 -2.443861 -0.000629 -0.001727 15 17 0 -3.627086 1.902928 0.002006 16 17 0 -3.452828 -1.060473 -1.699127 17 17 0 -3.434782 -1.053335 1.711449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2990838 0.1332840 0.1331434 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0335746128 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576026382 A.U. after 14 cycles Convg = 0.4590D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12110. 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 0.000158551 0.000111287 0.000020662 2 6 0.000094714 0.000013980 -0.000079422 3 8 -0.000040673 -0.000008018 0.000120709 4 6 -0.000029647 -0.000015710 0.000012140 5 6 0.000075734 0.000056906 0.000129290 6 8 -0.000023970 -0.000022865 -0.000162065 7 8 0.000085600 0.000039701 -0.000008485 8 6 0.000263835 0.000118218 -0.000014935 9 8 -0.000252824 -0.000108222 0.000009406 10 15 -0.000146113 -0.000251652 0.000051755 11 17 0.000114986 0.000122607 -0.000023997 12 17 -0.000061242 -0.000010789 0.000019307 13 17 -0.000059049 0.000008037 -0.000042795 14 15 -0.000281151 0.000000490 -0.000088416 15 17 0.000147964 -0.000016860 0.000019546 16 17 -0.000019282 -0.000014390 0.000007303 17 17 -0.000027432 -0.000022719 0.000029996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281151 RMS 0.000101997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379017 RMS 0.000081702 Search for a local minimum. Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 1.16D+00 RLast= 1.64D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00225 0.00230 0.02110 0.02969 0.03050 Eigenvalues --- 0.03495 0.05923 0.06420 0.08341 0.10092 Eigenvalues --- 0.10132 0.10203 0.11047 0.11152 0.11469 Eigenvalues --- 0.11504 0.11610 0.11752 0.13711 0.13715 Eigenvalues --- 0.13746 0.14984 0.17624 0.17826 0.24687 Eigenvalues --- 0.24831 0.24939 0.24976 0.24980 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25002 0.25015 0.25102 Eigenvalues --- 0.25535 1.08847 1.08906 1.08932 1.13608 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.94223147D-06. Quartic linear search produced a step of 0.63690. Iteration 1 RMS(Cart)= 0.00831662 RMS(Int)= 0.00002345 Iteration 2 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89336 0.00004 -0.00034 0.00075 0.00041 3.89377 R2 3.89215 0.00006 -0.00061 0.00101 0.00040 3.89255 R3 3.89354 0.00003 -0.00037 0.00072 0.00035 3.89389 R4 3.89318 -0.00001 -0.00052 0.00052 0.00000 3.89318 R5 4.61938 0.00005 0.00043 0.00059 0.00102 4.62040 R6 4.61996 0.00002 0.00016 0.00029 0.00046 4.62042 R7 2.21586 0.00012 -0.00013 0.00023 0.00010 2.21596 R8 2.21720 0.00009 -0.00010 0.00020 0.00010 2.21730 R9 2.21590 0.00016 -0.00013 0.00028 0.00014 2.21605 R10 2.21485 0.00027 -0.00017 0.00037 0.00020 2.21506 R11 4.23561 -0.00017 -0.00200 -0.00038 -0.00238 4.23323 R12 4.23574 -0.00005 -0.00023 -0.00044 -0.00067 4.23507 R13 4.23615 -0.00007 -0.00066 -0.00038 -0.00104 4.23511 R14 4.23550 -0.00015 -0.00175 -0.00037 -0.00212 4.23338 R15 4.23503 -0.00001 -0.00001 -0.00009 -0.00010 4.23493 R16 4.23614 -0.00004 -0.00051 -0.00014 -0.00064 4.23550 A1 1.58013 -0.00002 -0.00036 -0.00024 -0.00060 1.57953 A2 1.56074 0.00002 0.00044 0.00023 0.00067 1.56141 A3 1.57132 0.00000 0.00007 -0.00005 0.00003 1.57136 A4 1.57265 0.00002 -0.00029 0.00025 -0.00003 1.57262 A5 1.58095 -0.00002 -0.00053 -0.00032 -0.00085 1.58010 A6 1.54478 0.00019 0.00222 0.00089 0.00311 1.54789 A7 1.54487 0.00019 0.00218 0.00094 0.00311 1.54798 A8 1.56136 0.00002 0.00045 0.00034 0.00079 1.56214 A9 1.57092 -0.00001 -0.00019 -0.00003 -0.00022 1.57070 A10 1.56930 -0.00002 0.00027 -0.00024 0.00003 1.56934 A11 1.59672 -0.00018 -0.00219 -0.00087 -0.00306 1.59366 A12 1.59681 -0.00020 -0.00221 -0.00096 -0.00316 1.59365 A13 2.10078 0.00008 -0.00174 -0.00013 -0.00187 2.09891 A14 2.04658 0.00000 0.00029 0.00031 0.00060 2.04718 A15 2.04712 -0.00002 0.00047 0.00062 0.00108 2.04820 A16 1.73677 -0.00004 0.00075 -0.00114 -0.00039 1.73638 A17 1.73619 -0.00002 0.00152 -0.00089 0.00063 1.73682 A18 1.72886 -0.00002 -0.00105 0.00112 0.00006 1.72892 A19 2.10096 0.00002 -0.00145 -0.00034 -0.00179 2.09917 A20 2.05052 -0.00002 0.00004 0.00035 0.00039 2.05092 A21 2.04307 0.00003 0.00092 0.00039 0.00131 2.04438 A22 1.73679 0.00001 0.00093 -0.00098 -0.00004 1.73675 A23 1.73575 -0.00001 0.00114 -0.00058 0.00056 1.73631 A24 1.72919 -0.00003 -0.00150 0.00115 -0.00036 1.72884 A25 3.14219 -0.00003 -0.00022 -0.00009 -0.00031 3.14188 A26 3.14165 0.00000 0.00001 -0.00001 0.00000 3.14165 A27 3.14233 -0.00003 -0.00042 -0.00009 -0.00051 3.14182 A28 3.14150 0.00001 0.00003 0.00004 0.00006 3.14156 A29 3.14173 -0.00001 -0.00005 -0.00004 -0.00009 3.14164 A30 3.14168 -0.00001 -0.00003 -0.00002 -0.00005 3.14163 A31 3.08967 0.00038 0.00440 0.00183 0.00622 3.09589 A32 3.12256 -0.00006 -0.00092 -0.00022 -0.00114 3.12142 A33 3.14056 0.00002 0.00006 0.00009 0.00015 3.14071 A34 3.12249 -0.00005 -0.00088 -0.00015 -0.00103 3.12146 A35 3.14110 -0.00002 -0.00013 -0.00009 -0.00022 3.14088 D1 1.56432 0.00002 0.00123 0.00273 0.00396 1.56828 D2 -2.60438 0.00003 0.00098 0.00120 0.00219 -2.60219 D3 -0.54983 -0.00001 0.00015 0.00357 0.00371 -0.54612 D4 -3.13875 0.00001 0.00086 0.00249 0.00335 -3.13539 D5 -1.02426 0.00002 0.00062 0.00096 0.00158 -1.02268 D6 1.03029 -0.00002 -0.00022 0.00333 0.00311 1.03340 D7 -1.55779 -0.00001 0.00034 0.00217 0.00251 -1.55529 D8 0.55669 0.00000 0.00009 0.00064 0.00073 0.55743 D9 2.61124 -0.00004 -0.00074 0.00301 0.00226 2.61350 D10 0.00356 0.00001 0.00078 0.00251 0.00329 0.00685 D11 2.11805 0.00002 0.00054 0.00098 0.00152 2.11957 D12 -2.11059 -0.00002 -0.00030 0.00335 0.00304 -2.10754 D13 -0.02805 0.00002 -0.00008 -0.00431 -0.00439 -0.03244 D14 2.10341 -0.00005 -0.00108 -0.00591 -0.00700 2.09642 D15 -2.14730 0.00007 -0.00053 -0.00291 -0.00344 -2.15074 D16 2.09675 -0.00006 -0.00119 -0.00636 -0.00754 2.08921 D17 -2.05497 -0.00013 -0.00219 -0.00796 -0.01016 -2.06512 D18 -0.02250 -0.00001 -0.00163 -0.00496 -0.00660 -0.02909 D19 -2.15435 0.00006 -0.00018 -0.00326 -0.00342 -2.15777 D20 -0.02288 -0.00001 -0.00118 -0.00485 -0.00603 -0.02892 D21 2.00959 0.00011 -0.00063 -0.00186 -0.00247 2.00711 D22 -1.59197 -0.00001 -0.00133 -0.00700 -0.00833 -1.60030 D23 0.52667 0.00000 -0.00129 -0.00845 -0.00973 0.51694 D24 2.58158 -0.00004 -0.00257 -0.00620 -0.00877 2.57280 D25 3.11113 0.00001 -0.00098 -0.00675 -0.00773 3.10340 D26 -1.05342 0.00002 -0.00093 -0.00820 -0.00913 -1.06255 D27 1.00149 -0.00003 -0.00222 -0.00595 -0.00818 0.99332 D28 1.53014 0.00003 -0.00044 -0.00643 -0.00688 1.52326 D29 -2.63442 0.00004 -0.00039 -0.00788 -0.00827 -2.64269 D30 -0.57950 0.00000 -0.00168 -0.00563 -0.00732 -0.58682 D31 -0.03118 0.00001 -0.00090 -0.00676 -0.00767 -0.03885 D32 2.08745 0.00002 -0.00085 -0.00822 -0.00906 2.07839 D33 -2.14082 -0.00003 -0.00214 -0.00597 -0.00811 -2.14893 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.037046 0.001800 NO RMS Displacement 0.008312 0.001200 NO Predicted change in Energy=-1.745625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.076146 0.033802 0.003383 2 6 0 0.068873 -0.011361 2.063369 3 8 0 0.048249 -0.044458 3.235357 4 6 0 1.957546 0.872412 0.010425 5 6 0 0.049436 0.063928 -2.056780 6 8 0 0.017759 0.073692 -3.228992 7 8 0 3.029267 1.350034 0.015236 8 6 0 -1.805521 -0.805035 -0.002316 9 8 0 -2.876092 -1.282343 -0.004924 10 15 0 1.122420 -2.175558 -0.042736 11 17 0 -0.143353 -4.023351 -0.083473 12 17 0 2.492335 -2.628331 -1.757634 13 17 0 2.491869 -2.701981 1.651409 14 15 0 -0.868065 2.288762 0.045030 15 17 0 -3.087782 2.584975 -0.015460 16 17 0 -0.368989 3.587636 1.801749 17 17 0 -0.264724 3.680257 -1.605206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060494 0.000000 3 O 3.233042 1.172636 0.000000 4 C 2.059849 2.926213 3.858271 0.000000 5 C 2.060556 4.120883 5.293247 2.927091 0.000000 6 O 3.233149 5.293292 6.465501 3.859346 1.172681 7 O 3.233192 3.848660 4.604374 1.173343 3.850547 8 C 2.060183 2.900056 3.807554 4.120032 2.901170 9 O 3.232340 3.816549 4.536910 5.292189 3.818544 10 P 2.445012 3.198341 4.054790 3.160756 3.197337 11 Cl 4.064014 4.555220 5.184875 5.328329 4.542792 12 Cl 4.003261 5.227023 6.130246 3.958186 3.647671 13 Cl 4.004524 3.644181 3.942410 3.969209 5.231290 14 P 2.445019 3.200330 4.057306 3.160905 3.195200 15 Cl 4.064392 4.585516 5.226511 5.328121 4.512738 16 Cl 4.007744 3.634962 3.927012 3.999256 5.242123 17 Cl 4.000048 5.215149 6.115759 3.928452 3.657930 6 7 8 9 10 6 O 0.000000 7 O 4.606870 0.000000 8 C 3.808930 5.293374 0.000000 9 O 4.539584 6.465530 1.172157 0.000000 10 P 4.053595 4.008644 3.233079 4.097238 0.000000 11 Cl 5.167786 6.240876 3.623112 3.871325 2.240129 12 Cl 3.948335 4.388480 4.987697 5.805488 2.241105 13 Cl 6.135462 4.402805 4.980037 5.794292 2.241124 14 P 4.050980 4.008902 3.233055 4.097250 4.888751 15 Cl 5.126180 6.240538 3.624436 3.873121 6.355251 16 Cl 6.148637 4.443719 4.961234 5.767698 6.232241 17 Cl 3.965323 4.348120 5.006112 5.831599 6.217399 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.419905 0.000000 13 Cl 3.420559 3.409839 0.000000 14 P 6.354879 6.222515 6.227128 0.000000 15 Cl 7.234933 7.832716 7.865295 2.240211 0.000000 16 Cl 7.844240 7.713277 6.911324 2.241030 3.420441 17 Cl 7.853405 6.886428 7.677064 2.241330 3.420028 16 17 16 Cl 0.000000 17 Cl 3.409809 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 0.000029 0.056589 -0.004222 2 6 0 0.002012 0.011336 -2.064218 3 8 0 0.003189 0.003650 -3.236829 4 6 0 0.000070 -2.002290 0.058993 5 6 0 -0.002055 0.138988 2.054685 6 8 0 -0.003214 0.203918 3.225566 7 8 0 0.000156 -3.175105 0.094202 8 6 0 0.000063 2.115759 -0.068793 9 8 0 0.000118 3.287320 -0.106166 10 15 0 2.444399 0.000768 0.000733 11 17 0 3.617179 1.908840 -0.044298 12 17 0 3.445828 -1.007544 1.733648 13 17 0 3.452826 -1.093440 -1.675102 14 15 0 -2.444351 0.000842 -0.000894 15 17 0 -3.617510 1.909240 0.015199 16 17 0 -3.458244 -1.042628 -1.705420 17 17 0 -3.440343 -1.059285 1.704301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991531 0.1332653 0.1331321 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0150637397 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576029190 A.U. after 13 cycles Convg = 0.7888D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. 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 0.000054665 0.000041619 -0.000027542 2 6 -0.000044803 -0.000040424 -0.000040121 3 8 0.000031871 0.000010069 0.000001004 4 6 -0.000002075 -0.000005471 0.000013139 5 6 -0.000051000 -0.000018162 0.000109036 6 8 0.000035328 0.000026631 -0.000060085 7 8 -0.000008433 -0.000001923 -0.000003631 8 6 0.000144516 0.000063913 -0.000009168 9 8 -0.000084733 -0.000034863 0.000008257 10 15 -0.000080620 0.000101700 0.000012342 11 17 0.000017286 -0.000086176 -0.000000131 12 17 0.000010942 -0.000006608 -0.000064959 13 17 0.000006968 -0.000028233 0.000060151 14 15 0.000032877 -0.000095929 0.000027675 15 17 -0.000034169 0.000052401 -0.000014261 16 17 -0.000009856 0.000034297 0.000053979 17 17 -0.000018766 -0.000012841 -0.000065684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144516 RMS 0.000049269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167598 RMS 0.000042027 Search for a local minimum. Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 1.61D+00 RLast= 3.69D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00167 0.00230 0.02134 0.02944 0.03121 Eigenvalues --- 0.03490 0.05955 0.06422 0.08834 0.10032 Eigenvalues --- 0.10136 0.10210 0.11109 0.11377 0.11477 Eigenvalues --- 0.11503 0.11685 0.12077 0.13708 0.13711 Eigenvalues --- 0.13741 0.15299 0.17655 0.17944 0.24634 Eigenvalues --- 0.24832 0.24974 0.24981 0.24989 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25009 0.25035 0.25216 Eigenvalues --- 0.26056 1.08814 1.08907 1.08937 1.12248 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.60213832D-07. Quartic linear search produced a step of -0.17868. Iteration 1 RMS(Cart)= 0.00208940 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89377 -0.00004 -0.00007 -0.00015 -0.00023 3.89354 R2 3.89255 -0.00001 -0.00007 0.00000 -0.00007 3.89248 R3 3.89389 -0.00005 -0.00006 -0.00022 -0.00028 3.89361 R4 3.89318 -0.00007 0.00000 -0.00034 -0.00034 3.89284 R5 4.62040 0.00000 -0.00018 0.00008 -0.00010 4.62030 R6 4.62042 -0.00001 -0.00008 -0.00002 -0.00010 4.62032 R7 2.21596 0.00000 -0.00002 -0.00001 -0.00002 2.21594 R8 2.21730 -0.00001 -0.00002 -0.00001 -0.00003 2.21727 R9 2.21605 0.00006 -0.00003 0.00004 0.00002 2.21606 R10 2.21506 0.00009 -0.00004 0.00007 0.00004 2.21509 R11 4.23323 0.00006 0.00043 0.00007 0.00050 4.23373 R12 4.23507 0.00006 0.00012 0.00019 0.00031 4.23538 R13 4.23511 0.00006 0.00019 0.00021 0.00039 4.23550 R14 4.23338 0.00004 0.00038 0.00000 0.00037 4.23376 R15 4.23493 0.00006 0.00002 0.00027 0.00029 4.23522 R16 4.23550 0.00004 0.00012 0.00008 0.00020 4.23570 A1 1.57953 0.00000 0.00011 -0.00008 0.00003 1.57956 A2 1.56141 0.00000 -0.00012 0.00001 -0.00010 1.56131 A3 1.57136 -0.00002 -0.00001 0.00000 -0.00001 1.57135 A4 1.57262 0.00007 0.00001 0.00030 0.00030 1.57292 A5 1.58010 0.00000 0.00015 -0.00008 0.00007 1.58017 A6 1.54789 0.00000 -0.00056 0.00027 -0.00028 1.54761 A7 1.54798 0.00001 -0.00056 0.00030 -0.00025 1.54773 A8 1.56214 0.00001 -0.00014 0.00014 0.00000 1.56215 A9 1.57070 0.00002 0.00004 -0.00003 0.00001 1.57070 A10 1.56934 -0.00007 -0.00001 -0.00029 -0.00029 1.56905 A11 1.59366 0.00000 0.00055 -0.00026 0.00028 1.59395 A12 1.59365 -0.00001 0.00057 -0.00032 0.00025 1.59390 A13 2.09891 0.00017 0.00033 0.00040 0.00073 2.09964 A14 2.04718 -0.00007 -0.00011 -0.00024 -0.00035 2.04683 A15 2.04820 -0.00002 -0.00019 0.00000 -0.00020 2.04801 A16 1.73638 -0.00006 0.00007 -0.00032 -0.00025 1.73613 A17 1.73682 -0.00010 -0.00011 -0.00027 -0.00039 1.73644 A18 1.72892 0.00006 -0.00001 0.00042 0.00041 1.72933 A19 2.09917 0.00012 0.00032 0.00016 0.00048 2.09965 A20 2.05092 0.00002 -0.00007 0.00028 0.00021 2.05113 A21 2.04438 -0.00009 -0.00023 -0.00033 -0.00057 2.04381 A22 1.73675 -0.00009 0.00001 -0.00016 -0.00015 1.73660 A23 1.73631 -0.00003 -0.00010 -0.00039 -0.00049 1.73582 A24 1.72884 0.00006 0.00006 0.00043 0.00050 1.72933 A25 3.14188 0.00001 0.00006 -0.00001 0.00005 3.14193 A26 3.14165 0.00000 0.00000 -0.00001 -0.00001 3.14164 A27 3.14182 0.00002 0.00009 0.00002 0.00011 3.14193 A28 3.14156 0.00001 -0.00001 0.00003 0.00001 3.14158 A29 3.14164 -0.00001 0.00002 -0.00002 -0.00001 3.14164 A30 3.14163 0.00000 0.00001 -0.00001 0.00000 3.14163 A31 3.09589 0.00001 -0.00111 0.00058 -0.00053 3.09536 A32 3.12142 0.00006 0.00020 0.00008 0.00028 3.12171 A33 3.14071 0.00001 -0.00003 0.00004 0.00001 3.14072 A34 3.12146 0.00007 0.00018 0.00014 0.00033 3.12178 A35 3.14088 -0.00002 0.00004 -0.00007 -0.00003 3.14084 D1 1.56828 -0.00001 -0.00071 -0.00011 -0.00082 1.56746 D2 -2.60219 0.00000 -0.00039 -0.00046 -0.00085 -2.60304 D3 -0.54612 0.00000 -0.00066 -0.00008 -0.00074 -0.54686 D4 -3.13539 -0.00001 -0.00060 -0.00019 -0.00079 -3.13618 D5 -1.02268 0.00000 -0.00028 -0.00054 -0.00082 -1.02350 D6 1.03340 0.00000 -0.00056 -0.00016 -0.00071 1.03268 D7 -1.55529 -0.00001 -0.00045 -0.00027 -0.00072 -1.55600 D8 0.55743 -0.00001 -0.00013 -0.00061 -0.00075 0.55668 D9 2.61350 0.00000 -0.00040 -0.00024 -0.00064 2.61286 D10 0.00685 0.00000 -0.00059 -0.00013 -0.00072 0.00614 D11 2.11957 0.00000 -0.00027 -0.00047 -0.00074 2.11882 D12 -2.10754 0.00001 -0.00054 -0.00009 -0.00064 -2.10818 D13 -0.03244 -0.00001 0.00078 0.00094 0.00173 -0.03071 D14 2.09642 0.00001 0.00125 0.00112 0.00237 2.09879 D15 -2.15074 0.00004 0.00061 0.00193 0.00254 -2.14820 D16 2.08921 -0.00003 0.00135 0.00034 0.00169 2.09090 D17 -2.06512 -0.00001 0.00181 0.00052 0.00233 -2.06279 D18 -0.02909 0.00002 0.00118 0.00133 0.00250 -0.02659 D19 -2.15777 -0.00002 0.00061 0.00097 0.00158 -2.15619 D20 -0.02892 0.00001 0.00108 0.00115 0.00223 -0.02669 D21 2.00711 0.00003 0.00044 0.00196 0.00240 2.00951 D22 -1.60030 -0.00001 0.00149 0.00103 0.00252 -1.59778 D23 0.51694 0.00000 0.00174 0.00122 0.00296 0.51990 D24 2.57280 0.00002 0.00157 0.00179 0.00336 2.57616 D25 3.10340 0.00000 0.00138 0.00112 0.00250 3.10590 D26 -1.06255 0.00000 0.00163 0.00131 0.00294 -1.05961 D27 0.99332 0.00002 0.00146 0.00187 0.00333 0.99665 D28 1.52326 0.00000 0.00123 0.00119 0.00242 1.52568 D29 -2.64269 0.00000 0.00148 0.00138 0.00286 -2.63983 D30 -0.58682 0.00002 0.00131 0.00194 0.00325 -0.58357 D31 -0.03885 -0.00001 0.00137 0.00105 0.00242 -0.03642 D32 2.07839 0.00000 0.00162 0.00125 0.00286 2.08125 D33 -2.14893 0.00001 0.00145 0.00181 0.00326 -2.14567 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007850 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-4.687633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.075709 0.033608 0.003696 2 6 0 0.067494 -0.012382 2.063541 3 8 0 0.046590 -0.045897 3.235499 4 6 0 1.957115 0.872103 0.011870 5 6 0 0.049752 0.064467 -2.056318 6 8 0 0.018715 0.074881 -3.228550 7 8 0 3.028840 1.349673 0.017316 8 6 0 -1.805836 -0.805052 -0.002983 9 8 0 -2.876456 -1.282294 -0.006121 10 15 0 1.122485 -2.175445 -0.042811 11 17 0 -0.141643 -4.024687 -0.083305 12 17 0 2.491961 -2.627147 -1.758555 13 17 0 2.492465 -2.701326 1.651348 14 15 0 -0.867817 2.288803 0.045085 15 17 0 -3.087614 2.586639 -0.011723 16 17 0 -0.364834 3.589773 1.799331 17 17 0 -0.267550 3.677364 -1.608882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060374 0.000000 3 O 3.232912 1.172624 0.000000 4 C 2.059812 2.926147 3.858058 0.000000 5 C 2.060409 4.120614 5.292969 2.927065 0.000000 6 O 3.233012 5.293035 6.465238 3.859181 1.172689 7 O 3.233139 3.848610 4.604143 1.173328 3.850543 8 C 2.060002 2.899692 3.807304 4.119814 2.900941 9 O 3.232178 3.816152 4.536626 5.291989 3.818346 10 P 2.444958 3.198213 4.054607 3.160244 3.197214 11 Cl 4.065043 4.555358 5.184657 5.328451 4.544293 12 Cl 4.002926 5.227184 6.130519 3.957930 3.646619 13 Cl 4.004415 3.644285 3.942479 3.967856 5.230990 14 P 2.444966 3.200691 4.057796 3.160440 3.194605 15 Cl 4.065073 4.584358 5.224742 5.328178 4.514951 16 Cl 4.008078 3.637614 3.930642 3.996523 5.240772 17 Cl 3.999399 5.216624 6.117956 3.930071 3.654300 6 7 8 9 10 6 O 0.000000 7 O 4.606690 0.000000 8 C 3.808879 5.293141 0.000000 9 O 4.539603 6.465316 1.172176 0.000000 10 P 4.053543 4.008024 3.233362 4.097633 0.000000 11 Cl 5.169598 6.240660 3.625196 3.873743 2.240393 12 Cl 3.946997 4.388285 4.987296 5.805132 2.241267 13 Cl 6.135159 4.400949 4.980769 5.795358 2.241332 14 P 4.050195 4.008325 3.233285 4.097558 4.888613 15 Cl 5.128956 6.240347 3.625824 3.874695 6.356362 16 Cl 6.146638 4.439668 4.963800 5.771042 6.232443 17 Cl 3.960197 4.350730 5.003728 5.828674 6.216120 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.419861 0.000000 13 Cl 3.420356 3.410710 0.000000 14 P 6.356412 6.221558 6.226795 0.000000 15 Cl 7.238336 7.833686 7.865473 2.240409 0.000000 16 Cl 7.846919 7.711674 6.911150 2.241181 3.420486 17 Cl 7.852696 6.883615 7.676879 2.241434 3.419555 16 17 16 Cl 0.000000 17 Cl 3.410725 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 0.000017 0.057139 -0.004842 2 6 0 0.002568 0.006005 -2.064580 3 8 0 0.004123 -0.005284 -3.237148 4 6 0 0.000152 -2.001512 0.064317 5 6 0 -0.002626 0.145625 2.053665 6 8 0 -0.004226 0.213731 3.224373 7 8 0 0.000279 -3.174204 0.102921 8 6 0 -0.000049 2.115929 -0.075503 9 8 0 -0.000066 3.287392 -0.116373 10 15 0 2.444319 0.000780 0.000945 11 17 0 3.619081 1.907772 -0.050778 12 17 0 3.444448 -1.001565 1.738276 13 17 0 3.452630 -1.099883 -1.671007 14 15 0 -2.444294 0.000678 -0.001267 15 17 0 -3.619043 1.908390 0.004526 16 17 0 -3.458302 -1.052975 -1.699648 17 17 0 -3.438947 -1.049447 1.711021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991522 0.1332541 0.1331329 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0191463023 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576029648 A.U. after 12 cycles Convg = 0.8542D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12112. 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 0.000058467 0.000034571 -0.000003152 2 6 -0.000020610 -0.000016493 -0.000027896 3 8 0.000018000 0.000006369 0.000034127 4 6 0.000007110 0.000000532 0.000011394 5 6 -0.000027561 -0.000011592 0.000027634 6 8 0.000023974 0.000014771 -0.000030798 7 8 0.000010091 0.000005811 -0.000003161 8 6 0.000065480 0.000028745 -0.000010442 9 8 -0.000057744 -0.000024497 0.000007381 10 15 -0.000064490 0.000017893 0.000008571 11 17 0.000022868 -0.000025314 -0.000001235 12 17 0.000005333 -0.000002895 -0.000019875 13 17 -0.000005350 -0.000010886 0.000012412 14 15 -0.000022316 -0.000048326 0.000004098 15 17 -0.000001514 0.000023811 0.000001824 16 17 -0.000006406 0.000006788 0.000012067 17 17 -0.000005332 0.000000712 -0.000022950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065480 RMS 0.000024745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087757 RMS 0.000021272 Search for a local minimum. Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 9.78D-01 RLast= 1.25D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00128 0.00230 0.02086 0.02838 0.03109 Eigenvalues --- 0.03476 0.05897 0.06407 0.08721 0.10055 Eigenvalues --- 0.10136 0.10212 0.10873 0.11432 0.11491 Eigenvalues --- 0.11513 0.11583 0.12630 0.13318 0.13711 Eigenvalues --- 0.13729 0.15470 0.16293 0.17685 0.19815 Eigenvalues --- 0.24797 0.24959 0.24982 0.24991 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25022 0.25030 0.25225 Eigenvalues --- 0.25453 1.08387 1.08897 1.09047 1.11426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.06635860D-07. Quartic linear search produced a step of 0.73331. Iteration 1 RMS(Cart)= 0.00254991 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89354 0.00001 -0.00017 0.00020 0.00003 3.89357 R2 3.89248 0.00002 -0.00005 0.00024 0.00018 3.89266 R3 3.89361 0.00000 -0.00020 0.00019 -0.00001 3.89360 R4 3.89284 -0.00001 -0.00025 0.00012 -0.00013 3.89271 R5 4.62030 0.00000 -0.00007 0.00000 -0.00007 4.62023 R6 4.62032 0.00000 -0.00007 -0.00001 -0.00008 4.62024 R7 2.21594 0.00003 -0.00002 0.00003 0.00002 2.21595 R8 2.21727 0.00001 -0.00002 0.00000 -0.00002 2.21725 R9 2.21606 0.00003 0.00001 0.00000 0.00001 2.21607 R10 2.21509 0.00006 0.00003 0.00003 0.00005 2.21515 R11 4.23373 0.00001 0.00036 -0.00012 0.00024 4.23397 R12 4.23538 0.00002 0.00022 0.00006 0.00029 4.23567 R13 4.23550 0.00001 0.00029 -0.00007 0.00021 4.23572 R14 4.23376 0.00000 0.00027 -0.00008 0.00020 4.23396 R15 4.23522 0.00001 0.00021 -0.00006 0.00015 4.23537 R16 4.23570 0.00002 0.00014 0.00013 0.00028 4.23597 A1 1.57956 -0.00001 0.00002 -0.00016 -0.00014 1.57942 A2 1.56131 0.00000 -0.00008 0.00010 0.00002 1.56133 A3 1.57135 0.00000 0.00000 0.00003 0.00003 1.57138 A4 1.57292 0.00003 0.00022 0.00005 0.00028 1.57320 A5 1.58017 0.00000 0.00005 -0.00011 -0.00005 1.58012 A6 1.54761 0.00002 -0.00021 0.00030 0.00010 1.54771 A7 1.54773 0.00003 -0.00018 0.00030 0.00012 1.54785 A8 1.56215 0.00001 0.00000 0.00017 0.00017 1.56232 A9 1.57070 0.00000 0.00001 -0.00006 -0.00005 1.57065 A10 1.56905 -0.00002 -0.00021 -0.00006 -0.00027 1.56878 A11 1.59395 -0.00002 0.00021 -0.00030 -0.00009 1.59386 A12 1.59390 -0.00003 0.00018 -0.00031 -0.00012 1.59377 A13 2.09964 0.00009 0.00054 0.00016 0.00070 2.10034 A14 2.04683 -0.00003 -0.00026 -0.00004 -0.00030 2.04653 A15 2.04801 -0.00001 -0.00014 0.00002 -0.00012 2.04789 A16 1.73613 -0.00003 -0.00019 -0.00008 -0.00027 1.73586 A17 1.73644 -0.00005 -0.00029 -0.00011 -0.00039 1.73604 A18 1.72933 0.00002 0.00030 0.00000 0.00030 1.72963 A19 2.09965 0.00006 0.00035 0.00007 0.00042 2.10007 A20 2.05113 0.00000 0.00015 -0.00001 0.00014 2.05127 A21 2.04381 -0.00003 -0.00042 0.00005 -0.00037 2.04344 A22 1.73660 -0.00004 -0.00011 -0.00014 -0.00025 1.73635 A23 1.73582 -0.00002 -0.00036 -0.00001 -0.00037 1.73545 A24 1.72933 0.00001 0.00036 0.00002 0.00039 1.72972 A25 3.14193 0.00000 0.00004 -0.00002 0.00002 3.14195 A26 3.14164 0.00000 -0.00001 -0.00001 -0.00002 3.14162 A27 3.14193 0.00001 0.00008 -0.00001 0.00007 3.14199 A28 3.14158 0.00000 0.00001 0.00001 0.00002 3.14159 A29 3.14164 0.00000 0.00000 -0.00001 -0.00002 3.14162 A30 3.14163 0.00000 0.00000 0.00000 0.00000 3.14162 A31 3.09536 0.00005 -0.00039 0.00061 0.00022 3.09558 A32 3.12171 0.00004 0.00021 0.00010 0.00031 3.12201 A33 3.14072 0.00001 0.00001 0.00004 0.00005 3.14077 A34 3.12178 0.00005 0.00024 0.00015 0.00039 3.12218 A35 3.14084 -0.00001 -0.00002 -0.00008 -0.00011 3.14074 D1 1.56746 0.00000 -0.00060 0.00028 -0.00032 1.56713 D2 -2.60304 0.00001 -0.00062 0.00027 -0.00035 -2.60339 D3 -0.54686 0.00000 -0.00054 0.00026 -0.00028 -0.54714 D4 -3.13618 0.00000 -0.00058 0.00012 -0.00046 -3.13664 D5 -1.02350 0.00000 -0.00060 0.00011 -0.00049 -1.02399 D6 1.03268 0.00000 -0.00052 0.00010 -0.00042 1.03226 D7 -1.55600 -0.00001 -0.00053 0.00001 -0.00051 -1.55652 D8 0.55668 0.00000 -0.00055 0.00001 -0.00054 0.55614 D9 2.61286 -0.00001 -0.00047 -0.00001 -0.00047 2.61239 D10 0.00614 0.00000 -0.00052 0.00018 -0.00034 0.00579 D11 2.11882 0.00001 -0.00055 0.00017 -0.00037 2.11845 D12 -2.10818 0.00000 -0.00047 0.00016 -0.00030 -2.10849 D13 -0.03071 0.00000 0.00127 0.00199 0.00325 -0.02746 D14 2.09879 0.00000 0.00174 0.00170 0.00344 2.10223 D15 -2.14820 0.00002 0.00187 0.00202 0.00388 -2.14432 D16 2.09090 -0.00001 0.00124 0.00180 0.00304 2.09394 D17 -2.06279 -0.00001 0.00171 0.00152 0.00323 -2.05956 D18 -0.02659 0.00001 0.00184 0.00183 0.00367 -0.02292 D19 -2.15619 0.00000 0.00116 0.00205 0.00321 -2.15298 D20 -0.02669 0.00000 0.00163 0.00177 0.00340 -0.02329 D21 2.00951 0.00002 0.00176 0.00208 0.00384 2.01335 D22 -1.59778 0.00000 0.00185 0.00167 0.00352 -1.59426 D23 0.51990 0.00000 0.00217 0.00152 0.00369 0.52359 D24 2.57616 0.00000 0.00246 0.00158 0.00404 2.58020 D25 3.10590 0.00000 0.00183 0.00184 0.00367 3.10956 D26 -1.05961 0.00001 0.00215 0.00168 0.00384 -1.05578 D27 0.99665 0.00000 0.00244 0.00174 0.00418 1.00083 D28 1.52568 0.00001 0.00177 0.00194 0.00371 1.52939 D29 -2.63983 0.00001 0.00210 0.00179 0.00388 -2.63595 D30 -0.58357 0.00000 0.00238 0.00185 0.00423 -0.57934 D31 -0.03642 0.00000 0.00178 0.00177 0.00355 -0.03287 D32 2.08125 0.00000 0.00210 0.00162 0.00372 2.08497 D33 -2.14567 0.00000 0.00239 0.00168 0.00407 -2.14160 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010612 0.001800 NO RMS Displacement 0.002550 0.001200 NO Predicted change in Energy=-1.100025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.075699 0.033610 0.003977 2 6 0 0.066611 -0.013060 2.063820 3 8 0 0.045475 -0.046875 3.235774 4 6 0 1.957234 0.872038 0.013514 5 6 0 0.050991 0.065285 -2.056035 6 8 0 0.020951 0.076381 -3.228292 7 8 0 3.028965 1.349565 0.019692 8 6 0 -1.805827 -0.804912 -0.003821 9 8 0 -2.876508 -1.282085 -0.007502 10 15 0 1.122153 -2.175547 -0.042892 11 17 0 -0.141011 -4.025592 -0.083964 12 17 0 2.491705 -2.626504 -1.758969 13 17 0 2.491822 -2.701814 1.651549 14 15 0 -0.867980 2.288701 0.045029 15 17 0 -3.087942 2.587131 -0.006107 16 17 0 -0.360291 3.592382 1.796006 17 17 0 -0.272672 3.674377 -1.613343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060391 0.000000 3 O 3.232939 1.172632 0.000000 4 C 2.059909 2.926023 3.857743 0.000000 5 C 2.060404 4.120629 5.293000 2.927055 0.000000 6 O 3.233016 5.293065 6.465287 3.858960 1.172695 7 O 3.233228 3.848473 4.603741 1.173319 3.850500 8 C 2.059933 2.899688 3.807481 4.119842 2.901137 9 O 3.232137 3.816116 4.536800 5.292046 3.818657 10 P 2.444920 3.198242 4.054642 3.160430 3.197101 11 Cl 4.065935 4.555930 5.185135 5.329064 4.545460 12 Cl 4.002658 5.227321 6.130741 3.958175 3.645691 13 Cl 4.004334 3.644313 3.942472 3.967539 5.230743 14 P 2.444923 3.201106 4.058345 3.160659 3.194144 15 Cl 4.065611 4.582226 5.221693 5.328765 4.518275 16 Cl 4.008280 3.640492 3.934687 3.993553 5.239063 17 Cl 3.999033 5.218604 6.120691 3.933478 3.650518 6 7 8 9 10 6 O 0.000000 7 O 4.606360 0.000000 8 C 3.809333 5.293160 0.000000 9 O 4.540285 6.465364 1.172205 0.000000 10 P 4.053468 4.008274 3.233146 4.097415 0.000000 11 Cl 5.170998 6.241139 3.626406 3.874999 2.240522 12 Cl 3.945773 4.388782 4.986735 5.804551 2.241419 13 Cl 6.134853 4.400585 4.980790 5.795433 2.241446 14 P 4.049592 4.008591 3.233015 4.097249 4.888544 15 Cl 5.133377 6.240896 3.626263 3.874989 6.356835 16 Cl 6.144199 4.435377 4.966401 5.774462 6.232831 17 Cl 3.954725 4.355727 5.000515 5.824534 6.215582 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.419691 0.000000 13 Cl 3.419971 3.411349 0.000000 14 P 6.357313 6.221024 6.226911 0.000000 15 Cl 7.240068 7.834984 7.864765 2.240514 0.000000 16 Cl 7.849579 7.710140 6.911752 2.241261 3.420266 17 Cl 7.851488 6.882157 7.678395 2.241581 3.419218 16 17 16 Cl 0.000000 17 Cl 3.411459 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 0.000002 0.057098 -0.004758 2 6 0 0.002978 0.023479 -2.064873 3 8 0 0.004802 0.021882 -3.237502 4 6 0 0.000227 -2.002170 0.046607 5 6 0 -0.003036 0.127681 2.054434 6 8 0 -0.004943 0.185255 3.225713 7 8 0 0.000383 -3.175143 0.075118 8 6 0 -0.000162 2.116347 -0.057863 9 8 0 -0.000257 3.288142 -0.088839 10 15 0 2.444273 0.001048 0.001119 11 17 0 3.620171 1.907856 -0.034717 12 17 0 3.443629 -1.015493 1.730828 13 17 0 3.452937 -1.085802 -1.679784 14 15 0 -2.444270 0.000799 -0.001492 15 17 0 -3.619734 1.908142 0.013781 16 17 0 -3.458647 -1.044571 -1.704869 17 17 0 -3.438360 -1.057129 1.706507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991514 0.1332389 0.1331296 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0027253708 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576030216 A.U. after 12 cycles Convg = 0.8709D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. 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 0.000034855 0.000014578 0.000013433 2 6 -0.000010672 0.000003727 -0.000019427 3 8 0.000010072 0.000005216 0.000021298 4 6 -0.000008854 -0.000003957 0.000004221 5 6 -0.000012087 -0.000011903 -0.000009013 6 8 0.000015012 0.000005098 0.000002462 7 8 0.000010908 0.000005293 -0.000000727 8 6 0.000006367 0.000003089 -0.000009920 9 8 -0.000010388 -0.000005430 0.000005077 10 15 -0.000026675 -0.000029987 -0.000000416 11 17 0.000014039 0.000017329 -0.000002136 12 17 0.000001227 0.000000511 0.000012436 13 17 -0.000005353 0.000002050 -0.000012601 14 15 -0.000040662 -0.000001687 -0.000023746 15 17 0.000017614 -0.000001884 0.000011638 16 17 0.000003557 -0.000010983 -0.000009533 17 17 0.000001040 0.000008941 0.000016956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040662 RMS 0.000013731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035610 RMS 0.000011912 Search for a local minimum. Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Trust test= 5.16D+00 RLast= 1.70D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00068 0.00226 0.02136 0.02922 0.03312 Eigenvalues --- 0.03524 0.05304 0.06416 0.08431 0.10081 Eigenvalues --- 0.10136 0.10208 0.10908 0.11419 0.11501 Eigenvalues --- 0.11532 0.11651 0.12275 0.13583 0.13716 Eigenvalues --- 0.13731 0.16180 0.16578 0.17799 0.19508 Eigenvalues --- 0.24837 0.24960 0.24983 0.24996 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25002 0.25017 0.25068 0.25270 Eigenvalues --- 0.27690 1.08487 1.08904 1.09145 1.11998 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05676617D-07. Quartic linear search produced a step of -0.00336. Iteration 1 RMS(Cart)= 0.00060614 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89357 0.00000 0.00000 -0.00002 -0.00002 3.89356 R2 3.89266 0.00000 0.00000 0.00002 0.00002 3.89268 R3 3.89360 0.00001 0.00000 0.00000 0.00000 3.89360 R4 3.89271 0.00000 0.00000 -0.00006 -0.00006 3.89265 R5 4.62023 0.00000 0.00000 0.00004 0.00004 4.62027 R6 4.62024 0.00000 0.00000 0.00001 0.00001 4.62025 R7 2.21595 0.00002 0.00000 0.00001 0.00001 2.21597 R8 2.21725 0.00001 0.00000 0.00000 0.00000 2.21725 R9 2.21607 0.00000 0.00000 0.00000 0.00000 2.21607 R10 2.21515 0.00001 0.00000 0.00002 0.00002 2.21517 R11 4.23397 -0.00002 0.00000 -0.00017 -0.00017 4.23380 R12 4.23567 -0.00001 0.00000 0.00005 0.00005 4.23571 R13 4.23572 -0.00001 0.00000 -0.00001 -0.00001 4.23571 R14 4.23396 -0.00002 0.00000 -0.00015 -0.00016 4.23380 R15 4.23537 -0.00001 0.00000 0.00001 0.00001 4.23538 R16 4.23597 -0.00001 0.00000 0.00004 0.00003 4.23601 A1 1.57942 -0.00001 0.00000 -0.00014 -0.00014 1.57928 A2 1.56133 0.00001 0.00000 0.00011 0.00011 1.56144 A3 1.57138 0.00001 0.00000 0.00001 0.00001 1.57139 A4 1.57320 -0.00003 0.00000 -0.00007 -0.00007 1.57313 A5 1.58012 0.00000 0.00000 -0.00011 -0.00011 1.58002 A6 1.54771 0.00002 0.00000 0.00025 0.00025 1.54796 A7 1.54785 0.00002 0.00000 0.00024 0.00024 1.54809 A8 1.56232 0.00000 0.00000 0.00014 0.00014 1.56245 A9 1.57065 -0.00001 0.00000 -0.00002 -0.00002 1.57063 A10 1.56878 0.00003 0.00000 0.00006 0.00006 1.56884 A11 1.59386 -0.00002 0.00000 -0.00025 -0.00025 1.59361 A12 1.59377 -0.00002 0.00000 -0.00025 -0.00025 1.59353 A13 2.10034 0.00000 0.00000 0.00010 0.00010 2.10044 A14 2.04653 0.00001 0.00000 -0.00004 -0.00004 2.04650 A15 2.04789 0.00000 0.00000 0.00001 0.00001 2.04790 A16 1.73586 -0.00001 0.00000 -0.00004 -0.00004 1.73582 A17 1.73604 0.00000 0.00000 -0.00001 -0.00001 1.73603 A18 1.72963 -0.00001 0.00000 -0.00005 -0.00005 1.72958 A19 2.10007 0.00000 0.00000 0.00005 0.00005 2.10012 A20 2.05127 -0.00003 0.00000 -0.00014 -0.00014 2.05113 A21 2.04344 0.00003 0.00000 0.00015 0.00015 2.04360 A22 1.73635 0.00001 0.00000 -0.00008 -0.00008 1.73627 A23 1.73545 -0.00001 0.00000 0.00007 0.00007 1.73552 A24 1.72972 -0.00001 0.00000 -0.00008 -0.00008 1.72964 A25 3.14195 0.00000 0.00000 -0.00002 -0.00002 3.14193 A26 3.14162 0.00000 0.00000 -0.00001 -0.00001 3.14161 A27 3.14199 0.00000 0.00000 -0.00002 -0.00002 3.14197 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A29 3.14162 0.00000 0.00000 -0.00001 -0.00001 3.14161 A30 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A31 3.09558 0.00004 0.00000 0.00049 0.00049 3.09607 A32 3.12201 0.00002 0.00000 0.00010 0.00010 3.12211 A33 3.14077 0.00000 0.00000 0.00003 0.00003 3.14080 A34 3.12218 0.00003 0.00000 0.00014 0.00014 3.12232 A35 3.14074 -0.00001 0.00000 -0.00007 -0.00007 3.14067 D1 1.56713 0.00001 0.00000 0.00059 0.00059 1.56773 D2 -2.60339 0.00001 0.00000 0.00058 0.00059 -2.60281 D3 -0.54714 0.00000 0.00000 0.00050 0.00050 -0.54664 D4 -3.13664 0.00000 0.00000 0.00045 0.00045 -3.13619 D5 -1.02399 0.00000 0.00000 0.00044 0.00045 -1.02354 D6 1.03226 -0.00001 0.00000 0.00036 0.00036 1.03262 D7 -1.55652 0.00000 0.00000 0.00034 0.00035 -1.55617 D8 0.55614 0.00000 0.00000 0.00034 0.00034 0.55648 D9 2.61239 -0.00001 0.00000 0.00025 0.00025 2.61264 D10 0.00579 0.00000 0.00000 0.00048 0.00048 0.00628 D11 2.11845 0.00001 0.00000 0.00048 0.00048 2.11893 D12 -2.10849 0.00000 0.00000 0.00039 0.00039 -2.10809 D13 -0.02746 0.00001 -0.00001 0.00104 0.00103 -0.02643 D14 2.10223 -0.00001 -0.00001 0.00068 0.00067 2.10290 D15 -2.14432 -0.00001 -0.00001 0.00080 0.00078 -2.14353 D16 2.09394 0.00001 -0.00001 0.00094 0.00093 2.09487 D17 -2.05956 -0.00001 -0.00001 0.00059 0.00057 -2.05898 D18 -0.02292 0.00000 -0.00001 0.00070 0.00069 -0.02223 D19 -2.15298 0.00002 -0.00001 0.00106 0.00105 -2.15193 D20 -0.02329 0.00000 -0.00001 0.00071 0.00070 -0.02259 D21 2.01335 0.00000 -0.00001 0.00082 0.00081 2.01416 D22 -1.59426 0.00000 -0.00001 0.00043 0.00042 -1.59384 D23 0.52359 0.00000 -0.00001 0.00023 0.00021 0.52380 D24 2.58020 -0.00001 -0.00001 0.00013 0.00011 2.58031 D25 3.10956 0.00001 -0.00001 0.00057 0.00056 3.11012 D26 -1.05578 0.00000 -0.00001 0.00036 0.00035 -1.05543 D27 1.00083 -0.00001 -0.00001 0.00026 0.00025 1.00108 D28 1.52939 0.00001 -0.00001 0.00068 0.00066 1.53006 D29 -2.63595 0.00001 -0.00001 0.00047 0.00046 -2.63549 D30 -0.57934 0.00000 -0.00001 0.00037 0.00036 -0.57898 D31 -0.03287 0.00001 -0.00001 0.00053 0.00052 -0.03235 D32 2.08497 0.00000 -0.00001 0.00033 0.00032 2.08529 D33 -2.14160 -0.00001 -0.00001 0.00023 0.00022 -2.14139 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002315 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-5.185999D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.075922 0.033716 0.003893 2 6 0 0.067028 -0.012729 2.063731 3 8 0 0.046078 -0.046362 3.235700 4 6 0 1.957467 0.872145 0.013447 5 6 0 0.051485 0.065359 -2.056122 6 8 0 0.021724 0.076467 -3.228386 7 8 0 3.029196 1.349678 0.019610 8 6 0 -1.805580 -0.804787 -0.003855 9 8 0 -2.876274 -1.281958 -0.007443 10 15 0 1.121828 -2.175725 -0.042859 11 17 0 -0.141572 -4.025481 -0.084755 12 17 0 2.491995 -2.626717 -1.758467 13 17 0 2.490774 -2.702562 1.651984 14 15 0 -0.868307 2.288583 0.044943 15 17 0 -3.088272 2.586551 -0.005139 16 17 0 -0.360221 3.592392 1.795718 17 17 0 -0.273897 3.674511 -1.613565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060381 0.000000 3 O 3.232937 1.172639 0.000000 4 C 2.059919 2.925821 3.857458 0.000000 5 C 2.060402 4.120622 5.293004 2.926907 0.000000 6 O 3.233016 5.293062 6.465299 3.858715 1.172695 7 O 3.233238 3.848249 4.603385 1.173319 3.850312 8 C 2.059902 2.899815 3.807697 4.119821 2.901318 9 O 3.232118 3.816245 4.537048 5.292036 3.818916 10 P 2.444940 3.198261 4.054673 3.160850 3.197079 11 Cl 4.065986 4.556499 5.185944 5.329385 4.545165 12 Cl 4.002653 5.227102 6.130453 3.958211 3.645814 13 Cl 4.004364 3.644074 3.942092 3.968343 5.230828 14 P 2.444929 3.200999 4.058202 3.161059 3.194247 15 Cl 4.065608 4.581746 5.221055 5.329073 4.518962 16 Cl 4.008121 3.640230 3.934356 3.993484 5.238906 17 Cl 3.999242 5.218666 6.120674 3.934389 3.650714 6 7 8 9 10 6 O 0.000000 7 O 4.606021 0.000000 8 C 3.809627 5.293140 0.000000 9 O 4.540725 6.465354 1.172215 0.000000 10 P 4.053416 4.008793 3.232756 4.096936 0.000000 11 Cl 5.170596 6.241554 3.626064 3.874466 2.240431 12 Cl 3.945898 4.388834 4.986708 5.804548 2.241443 13 Cl 6.134919 4.401726 4.980162 5.794568 2.241442 14 P 4.049727 4.009079 3.232615 4.096759 4.888598 15 Cl 5.134386 6.241304 3.625807 3.874314 6.356543 16 Cl 6.144040 4.435365 4.966156 5.774184 6.232817 17 Cl 3.954865 4.356895 5.000133 5.823966 6.216143 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.419581 0.000000 13 Cl 3.419887 3.411295 0.000000 14 P 6.357072 6.221262 6.227161 0.000000 15 Cl 7.239361 7.835286 7.864256 2.240432 0.000000 16 Cl 7.849584 7.710038 6.911966 2.241268 3.420097 17 Cl 7.851411 6.883069 7.679471 2.241599 3.419268 16 17 16 Cl 0.000000 17 Cl 3.411364 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 -0.000002 0.056763 -0.004305 2 6 0 0.002812 0.035448 -2.064573 3 8 0 0.004526 0.040763 -3.237199 4 6 0 0.000216 -2.002791 0.034475 5 6 0 -0.002865 0.114542 2.055286 6 8 0 -0.004651 0.164707 3.226906 7 8 0 0.000359 -3.175915 0.055842 8 6 0 -0.000166 2.116266 -0.044891 9 8 0 -0.000264 3.288237 -0.068808 10 15 0 2.444303 0.001278 0.001057 11 17 0 3.619864 1.908381 -0.022334 12 17 0 3.443956 -1.026363 1.724052 13 17 0 3.453151 -1.074416 -1.686892 14 15 0 -2.444295 0.001050 -0.001352 15 17 0 -3.619346 1.908436 0.024514 16 17 0 -3.458657 -1.034310 -1.710850 17 17 0 -3.438954 -1.066557 1.700305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991607 0.1332357 0.1331271 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0023665345 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576030474 A.U. after 12 cycles Convg = 0.6624D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. 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 0.000012378 0.000002055 0.000009967 2 6 -0.000017034 0.000001210 -0.000001776 3 8 0.000011550 0.000005324 0.000006761 4 6 -0.000005192 -0.000001851 -0.000000243 5 6 -0.000014624 -0.000013114 -0.000010470 6 8 0.000014236 0.000005595 0.000002596 7 8 0.000006859 0.000003162 0.000000786 8 6 -0.000012521 -0.000005033 -0.000008441 9 8 0.000004189 0.000000754 0.000003667 10 15 0.000002287 -0.000011212 -0.000002770 11 17 0.000003230 0.000009930 -0.000000898 12 17 -0.000000467 0.000001297 0.000010044 13 17 -0.000004295 0.000000787 -0.000008079 14 15 -0.000009753 0.000008362 -0.000017432 15 17 0.000007212 -0.000003067 0.000007062 16 17 0.000005053 -0.000008334 -0.000004513 17 17 -0.000003111 0.000004136 0.000013736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017432 RMS 0.000007939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029540 RMS 0.000008553 Search for a local minimum. Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 Trust test= 4.98D+00 RLast= 3.33D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00042 0.00208 0.02091 0.02787 0.03036 Eigenvalues --- 0.03498 0.05231 0.06423 0.09109 0.10137 Eigenvalues --- 0.10168 0.10202 0.10947 0.11394 0.11532 Eigenvalues --- 0.11554 0.11594 0.12075 0.13571 0.13711 Eigenvalues --- 0.13729 0.16261 0.16418 0.17984 0.18705 Eigenvalues --- 0.24888 0.24958 0.24984 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25008 0.25016 0.25091 0.25527 Eigenvalues --- 0.26737 1.08792 1.08898 1.09096 1.12778 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22911779D-07. Quartic linear search produced a step of 0.04146. Iteration 1 RMS(Cart)= 0.00180350 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89356 0.00000 0.00000 0.00003 0.00003 3.89359 R2 3.89268 0.00000 0.00000 -0.00002 -0.00002 3.89267 R3 3.89360 0.00001 0.00000 0.00004 0.00004 3.89363 R4 3.89265 0.00001 0.00000 0.00007 0.00006 3.89272 R5 4.62027 0.00000 0.00000 0.00005 0.00005 4.62031 R6 4.62025 0.00000 0.00000 0.00004 0.00004 4.62028 R7 2.21597 0.00001 0.00000 0.00001 0.00001 2.21597 R8 2.21725 0.00001 0.00000 0.00002 0.00002 2.21727 R9 2.21607 0.00000 0.00000 0.00002 0.00002 2.21609 R10 2.21517 0.00000 0.00000 0.00000 0.00000 2.21517 R11 4.23380 -0.00001 -0.00001 -0.00010 -0.00010 4.23370 R12 4.23571 -0.00001 0.00000 -0.00012 -0.00012 4.23559 R13 4.23571 -0.00001 0.00000 -0.00012 -0.00012 4.23559 R14 4.23380 -0.00001 -0.00001 -0.00010 -0.00010 4.23370 R15 4.23538 -0.00001 0.00000 -0.00005 -0.00004 4.23534 R16 4.23601 -0.00001 0.00000 -0.00015 -0.00015 4.23586 A1 1.57928 0.00000 -0.00001 0.00007 0.00006 1.57934 A2 1.56144 0.00000 0.00000 -0.00001 -0.00001 1.56143 A3 1.57139 0.00001 0.00000 -0.00001 -0.00001 1.57138 A4 1.57313 -0.00003 0.00000 -0.00009 -0.00009 1.57304 A5 1.58002 0.00000 0.00000 0.00002 0.00002 1.58003 A6 1.54796 0.00000 0.00001 -0.00009 -0.00008 1.54788 A7 1.54809 0.00000 0.00001 -0.00010 -0.00009 1.54801 A8 1.56245 0.00000 0.00001 -0.00007 -0.00007 1.56239 A9 1.57063 -0.00001 0.00000 0.00002 0.00002 1.57065 A10 1.56884 0.00002 0.00000 0.00008 0.00009 1.56893 A11 1.59361 0.00000 -0.00001 0.00009 0.00008 1.59369 A12 1.59353 0.00000 -0.00001 0.00010 0.00009 1.59361 A13 2.10044 -0.00001 0.00000 -0.00018 -0.00018 2.10026 A14 2.04650 0.00001 0.00000 0.00009 0.00009 2.04659 A15 2.04790 0.00001 0.00000 0.00003 0.00003 2.04794 A16 1.73582 0.00000 0.00000 0.00007 0.00006 1.73589 A17 1.73603 0.00000 0.00000 0.00010 0.00010 1.73613 A18 1.72958 -0.00001 0.00000 -0.00009 -0.00010 1.72949 A19 2.10012 0.00000 0.00000 -0.00009 -0.00008 2.10004 A20 2.05113 -0.00002 -0.00001 -0.00006 -0.00006 2.05106 A21 2.04360 0.00003 0.00001 0.00010 0.00010 2.04370 A22 1.73627 0.00002 0.00000 0.00010 0.00010 1.73637 A23 1.73552 -0.00001 0.00000 0.00007 0.00007 1.73560 A24 1.72964 -0.00001 0.00000 -0.00012 -0.00012 1.72952 A25 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A26 3.14161 0.00000 0.00000 0.00001 0.00001 3.14162 A27 3.14197 0.00000 0.00000 -0.00001 -0.00002 3.14195 A28 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14159 A29 3.14161 0.00000 0.00000 0.00001 0.00001 3.14162 A30 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A31 3.09607 0.00000 0.00002 -0.00019 -0.00017 3.09591 A32 3.12211 0.00002 0.00000 -0.00008 -0.00007 3.12204 A33 3.14080 0.00000 0.00000 -0.00002 -0.00002 3.14078 A34 3.12232 0.00002 0.00001 -0.00011 -0.00010 3.12221 A35 3.14067 -0.00001 0.00000 0.00004 0.00004 3.14070 D1 1.56773 0.00001 0.00002 -0.00055 -0.00052 1.56720 D2 -2.60281 0.00000 0.00002 -0.00053 -0.00050 -2.60331 D3 -0.54664 0.00000 0.00002 -0.00056 -0.00053 -0.54718 D4 -3.13619 0.00000 0.00002 -0.00048 -0.00046 -3.13665 D5 -1.02354 0.00000 0.00002 -0.00046 -0.00044 -1.02398 D6 1.03262 0.00000 0.00001 -0.00049 -0.00047 1.03215 D7 -1.55617 0.00000 0.00001 -0.00046 -0.00044 -1.55661 D8 0.55648 0.00000 0.00001 -0.00044 -0.00043 0.55605 D9 2.61264 0.00000 0.00001 -0.00047 -0.00046 2.61219 D10 0.00628 0.00000 0.00002 -0.00053 -0.00051 0.00576 D11 2.11893 0.00000 0.00002 -0.00052 -0.00050 2.11843 D12 -2.10809 0.00000 0.00002 -0.00054 -0.00053 -2.10862 D13 -0.02643 0.00001 0.00004 -0.00315 -0.00311 -0.02954 D14 2.10290 -0.00001 0.00003 -0.00309 -0.00306 2.09984 D15 -2.14353 -0.00001 0.00003 -0.00330 -0.00327 -2.14680 D16 2.09487 0.00001 0.00004 -0.00304 -0.00300 2.09187 D17 -2.05898 0.00000 0.00002 -0.00298 -0.00295 -2.06194 D18 -0.02223 0.00000 0.00003 -0.00319 -0.00316 -0.02539 D19 -2.15193 0.00001 0.00004 -0.00315 -0.00310 -2.15503 D20 -0.02259 0.00000 0.00003 -0.00309 -0.00306 -0.02565 D21 2.01416 0.00000 0.00003 -0.00330 -0.00326 2.01089 D22 -1.59384 0.00000 0.00002 -0.00256 -0.00254 -1.59638 D23 0.52380 0.00000 0.00001 -0.00255 -0.00254 0.52126 D24 2.58031 -0.00001 0.00000 -0.00268 -0.00267 2.57764 D25 3.11012 0.00000 0.00002 -0.00263 -0.00261 3.10751 D26 -1.05543 0.00000 0.00001 -0.00262 -0.00260 -1.05803 D27 1.00108 0.00000 0.00001 -0.00275 -0.00274 0.99835 D28 1.53006 0.00001 0.00003 -0.00265 -0.00262 1.52744 D29 -2.63549 0.00000 0.00002 -0.00263 -0.00262 -2.63810 D30 -0.57898 0.00000 0.00001 -0.00277 -0.00275 -0.58173 D31 -0.03235 0.00000 0.00002 -0.00257 -0.00255 -0.03490 D32 2.08529 0.00000 0.00001 -0.00256 -0.00255 2.08274 D33 -2.14139 0.00000 0.00001 -0.00269 -0.00269 -2.14407 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008163 0.001800 NO RMS Displacement 0.001803 0.001200 NO Predicted change in Energy=-9.462121D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.075844 0.033683 0.003808 2 6 0 0.067424 -0.012460 2.063673 3 8 0 0.046678 -0.045943 3.235653 4 6 0 1.957367 0.872149 0.012681 5 6 0 0.050783 0.064970 -2.056223 6 8 0 0.020592 0.075821 -3.228487 7 8 0 3.029100 1.349703 0.018474 8 6 0 -1.805673 -0.804874 -0.003367 9 8 0 -2.876355 -1.282076 -0.006662 10 15 0 1.121974 -2.175681 -0.042837 11 17 0 -0.141544 -4.025324 -0.083151 12 17 0 2.491019 -2.627328 -1.759085 13 17 0 2.492152 -2.701772 1.651160 14 15 0 -0.868231 2.288633 0.044967 15 17 0 -3.088025 2.586699 -0.009458 16 17 0 -0.363561 3.590662 1.798024 17 17 0 -0.270170 3.676219 -1.610734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060398 0.000000 3 O 3.232957 1.172642 0.000000 4 C 2.059911 2.925917 3.857613 0.000000 5 C 2.060422 4.120657 5.293041 2.926938 0.000000 6 O 3.233043 5.293103 6.465340 3.858809 1.172703 7 O 3.233240 3.848357 4.603575 1.173329 3.850361 8 C 2.059936 2.899838 3.807681 4.119847 2.901254 9 O 3.232153 3.816286 4.537043 5.292063 3.818818 10 P 2.444965 3.198278 4.054694 3.160733 3.197139 11 Cl 4.065755 4.555831 5.185110 5.329152 4.545384 12 Cl 4.002729 5.227315 6.130723 3.958570 3.645753 13 Cl 4.004376 3.644430 3.942637 3.967811 5.230663 14 P 2.444948 3.200883 4.058051 3.160930 3.194412 15 Cl 4.065481 4.583706 5.223784 5.328805 4.516689 16 Cl 4.008040 3.638517 3.931916 3.995557 5.239981 17 Cl 3.999318 5.217432 6.119016 3.931947 3.652751 6 7 8 9 10 6 O 0.000000 7 O 4.606154 0.000000 8 C 3.809497 5.293175 0.000000 9 O 4.540522 6.465391 1.172217 0.000000 10 P 4.053477 4.008643 3.232922 4.097130 0.000000 11 Cl 5.170959 6.241332 3.625878 3.874333 2.240376 12 Cl 3.945779 4.389308 4.986526 5.804256 2.241378 13 Cl 6.134704 4.400957 4.980660 5.795237 2.241380 14 P 4.049945 4.008925 3.232789 4.096974 4.888633 15 Cl 5.131292 6.241006 3.625911 3.874562 6.356530 16 Cl 6.145527 4.438338 4.964417 5.771880 6.232680 17 Cl 3.957845 4.353410 5.002159 5.826658 6.216197 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.419581 0.000000 13 Cl 3.419939 3.411057 0.000000 14 P 6.356929 6.221402 6.227052 0.000000 15 Cl 7.239201 7.834092 7.865364 2.240378 0.000000 16 Cl 7.848016 7.711359 6.911685 2.241245 3.420181 17 Cl 7.852632 6.883377 7.677835 2.241522 3.419277 16 17 16 Cl 0.000000 17 Cl 3.411111 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 -0.000002 0.056872 -0.004486 2 6 0 0.002664 0.024358 -2.064626 3 8 0 0.004287 0.023367 -3.237267 4 6 0 0.000183 -2.002429 0.045615 5 6 0 -0.002731 0.126007 2.054774 6 8 0 -0.004419 0.182722 3.226103 7 8 0 0.000316 -3.175429 0.073413 8 6 0 -0.000131 2.116157 -0.056286 9 8 0 -0.000202 3.287983 -0.086551 10 15 0 2.444322 0.001174 0.000986 11 17 0 3.619706 1.908146 -0.033874 12 17 0 3.444180 -1.016243 1.729836 13 17 0 3.452951 -1.084631 -1.680525 14 15 0 -2.444310 0.001001 -0.001274 15 17 0 -3.619302 1.908426 0.019123 16 17 0 -3.458532 -1.039397 -1.707762 17 17 0 -3.438994 -1.061888 1.703218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991618 0.1332397 0.1331276 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 346 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0034209661 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB+HF-LYP) = -623.576030251 A.U. after 12 cycles Convg = 0.5996D-09 -V/T = 2.2190 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17647 LenC2= 3138 LenP2D= 12113. 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 0.000024194 0.000009446 0.000002332 2 6 -0.000017115 -0.000008339 0.000002600 3 8 0.000013307 0.000004970 -0.000004319 4 6 0.000006808 0.000002376 0.000003720 5 6 -0.000019315 -0.000008456 -0.000008697 6 8 0.000016485 0.000008626 0.000009556 7 8 -0.000007243 -0.000002835 -0.000000366 8 6 -0.000006999 -0.000002941 -0.000008128 9 8 0.000007493 0.000003025 0.000004477 10 15 -0.000014850 0.000006424 -0.000002814 11 17 0.000001420 -0.000005560 -0.000000808 12 17 0.000004365 -0.000000033 -0.000002467 13 17 -0.000001402 -0.000002275 0.000005194 14 15 -0.000002338 -0.000010835 -0.000000451 15 17 -0.000003803 0.000003414 0.000003985 16 17 0.000000688 0.000001147 0.000001362 17 17 -0.000001696 0.000001847 -0.000005178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024194 RMS 0.000007831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029952 RMS 0.000005896 Search for a local minimum. Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 14 Trust test=-2.36D+00 RLast= 1.31D-02 DXMaxT set to 4.24D-01 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89359 0.00000 0.00000 0.00000 0.00000 3.89359 R2 3.89267 0.00000 0.00000 0.00000 0.00000 3.89267 R3 3.89363 0.00000 0.00000 0.00000 0.00000 3.89363 R4 3.89272 0.00000 0.00000 0.00000 0.00000 3.89272 R5 4.62031 0.00000 0.00000 0.00000 0.00000 4.62031 R6 4.62028 0.00000 0.00000 0.00000 0.00000 4.62028 R7 2.21597 0.00000 0.00000 0.00000 0.00000 2.21597 R8 2.21727 -0.00001 0.00000 0.00000 0.00000 2.21727 R9 2.21609 -0.00001 0.00000 0.00000 0.00000 2.21608 R10 2.21517 -0.00001 0.00000 0.00000 0.00000 2.21517 R11 4.23370 0.00000 0.00000 0.00000 0.00000 4.23370 R12 4.23559 0.00000 0.00000 0.00000 0.00000 4.23559 R13 4.23559 0.00000 0.00000 0.00000 0.00000 4.23560 R14 4.23370 0.00000 0.00000 0.00000 0.00000 4.23370 R15 4.23534 0.00000 0.00000 0.00000 0.00000 4.23534 R16 4.23586 0.00000 0.00000 0.00000 0.00000 4.23586 A1 1.57934 0.00000 0.00000 0.00000 0.00000 1.57934 A2 1.56143 0.00000 0.00000 0.00000 0.00000 1.56143 A3 1.57138 0.00000 0.00000 0.00000 0.00000 1.57138 A4 1.57304 0.00000 0.00000 0.00000 0.00000 1.57304 A5 1.58003 0.00000 0.00000 0.00000 0.00000 1.58003 A6 1.54788 0.00001 0.00000 0.00000 0.00000 1.54788 A7 1.54801 0.00001 0.00000 0.00000 0.00000 1.54801 A8 1.56239 0.00000 0.00000 0.00000 0.00000 1.56239 A9 1.57065 0.00000 0.00000 0.00000 0.00000 1.57065 A10 1.56893 0.00000 0.00000 0.00000 0.00000 1.56892 A11 1.59369 -0.00001 0.00000 0.00000 0.00000 1.59369 A12 1.59361 -0.00001 0.00000 0.00000 0.00000 1.59361 A13 2.10026 0.00001 0.00000 0.00001 0.00001 2.10027 A14 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A15 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 A16 1.73589 0.00000 0.00000 0.00000 0.00000 1.73588 A17 1.73613 0.00000 0.00000 0.00000 0.00000 1.73613 A18 1.72949 0.00000 0.00000 0.00000 0.00000 1.72949 A19 2.10004 0.00001 0.00000 0.00000 0.00000 2.10004 A20 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 A21 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 A22 1.73637 0.00000 0.00000 0.00000 0.00000 1.73637 A23 1.73560 0.00000 0.00000 0.00000 0.00000 1.73560 A24 1.72952 0.00000 0.00000 0.00000 0.00000 1.72952 A25 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A26 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A27 3.14195 0.00000 0.00000 0.00000 0.00000 3.14196 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A30 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A31 3.09591 0.00001 0.00000 0.00001 0.00001 3.09591 A32 3.12204 0.00002 0.00000 0.00001 0.00001 3.12205 A33 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 A34 3.12221 0.00003 0.00000 0.00001 0.00001 3.12223 A35 3.14070 -0.00001 0.00000 0.00000 0.00000 3.14070 D1 1.56720 0.00000 0.00000 0.00000 0.00000 1.56721 D2 -2.60331 0.00000 0.00000 0.00000 0.00000 -2.60331 D3 -0.54718 0.00000 0.00000 0.00000 0.00000 -0.54718 D4 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D5 -1.02398 0.00000 0.00000 0.00000 0.00000 -1.02398 D6 1.03215 0.00000 0.00000 0.00000 0.00000 1.03215 D7 -1.55661 0.00000 0.00000 0.00000 0.00000 -1.55662 D8 0.55605 0.00000 0.00000 0.00000 0.00000 0.55605 D9 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 D10 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D11 2.11843 0.00000 0.00000 0.00000 0.00000 2.11843 D12 -2.10862 0.00000 0.00000 0.00000 0.00000 -2.10862 D13 -0.02954 0.00000 0.00000 0.00000 0.00000 -0.02954 D14 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 D15 -2.14680 0.00000 0.00000 0.00000 0.00000 -2.14680 D16 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 D17 -2.06194 0.00000 0.00000 0.00000 0.00000 -2.06194 D18 -0.02539 0.00000 0.00000 0.00000 0.00000 -0.02539 D19 -2.15503 0.00000 0.00000 0.00000 0.00000 -2.15503 D20 -0.02565 0.00000 0.00000 0.00000 0.00000 -0.02565 D21 2.01089 0.00001 0.00000 0.00000 0.00000 2.01090 D22 -1.59638 0.00000 0.00000 0.00000 0.00000 -1.59638 D23 0.52126 0.00000 0.00000 0.00000 0.00000 0.52126 D24 2.57764 0.00000 0.00000 0.00000 0.00000 2.57764 D25 3.10751 0.00000 0.00000 0.00000 0.00000 3.10751 D26 -1.05803 0.00000 0.00000 0.00000 0.00000 -1.05802 D27 0.99835 0.00000 0.00000 0.00000 0.00000 0.99835 D28 1.52744 0.00000 0.00000 0.00000 0.00000 1.52744 D29 -2.63810 0.00000 0.00000 0.00000 0.00000 -2.63810 D30 -0.58173 0.00000 0.00000 0.00000 0.00000 -0.58173 D31 -0.03490 0.00000 0.00000 0.00000 0.00000 -0.03490 D32 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 D33 -2.14407 0.00000 0.00000 0.00000 0.00000 -2.14407 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.222251D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0604 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0599 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0604 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0599 -DE/DX = 0.0 ! ! R5 R(1,10) 2.445 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4449 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1726 -DE/DX = 0.0 ! ! R8 R(4,7) 1.1733 -DE/DX = 0.0 ! ! R9 R(5,6) 1.1727 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1722 -DE/DX = 0.0 ! ! R11 R(10,11) 2.2404 -DE/DX = 0.0 ! ! R12 R(10,12) 2.2414 -DE/DX = 0.0 ! ! R13 R(10,13) 2.2414 -DE/DX = 0.0 ! ! R14 R(14,15) 2.2404 -DE/DX = 0.0 ! ! R15 R(14,16) 2.2412 -DE/DX = 0.0 ! ! R16 R(14,17) 2.2415 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.4895 -DE/DX = 0.0 ! ! A2 A(2,1,8) 89.4633 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0335 -DE/DX = 0.0 ! ! A4 A(2,1,14) 90.1287 -DE/DX = 0.0 ! ! A5 A(4,1,5) 90.5292 -DE/DX = 0.0 ! ! A6 A(4,1,10) 88.6868 -DE/DX = 0.0 ! ! A7 A(4,1,14) 88.6943 -DE/DX = 0.0 ! ! A8 A(5,1,8) 89.5181 -DE/DX = 0.0 ! ! A9 A(5,1,10) 89.9915 -DE/DX = 0.0 ! ! A10 A(5,1,14) 89.8928 -DE/DX = 0.0 ! ! A11 A(8,1,10) 91.3118 -DE/DX = 0.0 ! ! A12 A(8,1,14) 91.3073 -DE/DX = 0.0 ! ! A13 A(1,10,11) 120.3363 -DE/DX = 0.0 ! ! A14 A(1,10,12) 117.2608 -DE/DX = 0.0 ! ! A15 A(1,10,13) 117.3382 -DE/DX = 0.0 ! ! A16 A(11,10,12) 99.4589 -DE/DX = 0.0 ! ! A17 A(11,10,13) 99.473 -DE/DX = 0.0 ! ! A18 A(12,10,13) 99.0922 -DE/DX = 0.0 ! ! A19 A(1,14,15) 120.3234 -DE/DX = 0.0 ! ! A20 A(1,14,16) 117.5172 -DE/DX = 0.0 ! ! A21 A(1,14,17) 117.0954 -DE/DX = 0.0 ! ! A22 A(15,14,16) 99.4866 -DE/DX = 0.0 ! ! A23 A(15,14,17) 99.4424 -DE/DX = 0.0 ! ! A24 A(16,14,17) 99.0941 -DE/DX = 0.0 ! ! A25 L(1,2,3,14,-1) 180.0193 -DE/DX = 0.0 ! ! A26 L(1,4,7,14,-1) 180.0013 -DE/DX = 0.0 ! ! A27 L(1,5,6,10,-1) 180.0207 -DE/DX = 0.0 ! ! A28 L(1,8,9,10,-1) 179.9999 -DE/DX = 0.0 ! ! A29 L(2,1,5,4,-2) 180.0016 -DE/DX = 0.0 ! ! A30 L(4,1,8,2,-2) 180.0015 -DE/DX = 0.0 ! ! A31 L(10,1,14,2,-2) 177.3823 -DE/DX = 0.0 ! ! A32 L(1,2,3,14,-2) 178.8798 -DE/DX = 0.0 ! ! A33 L(1,4,7,14,-2) 179.9532 -DE/DX = 0.0 ! ! A34 L(1,5,6,10,-2) 178.8897 -DE/DX = 0.0 ! ! A35 L(1,8,9,10,-2) 179.949 -DE/DX = 0.0 ! ! D1 D(2,1,10,11) 89.7942 -DE/DX = 0.0 ! ! D2 D(2,1,10,12) -149.1588 -DE/DX = 0.0 ! ! D3 D(2,1,10,13) -31.351 -DE/DX = 0.0 ! ! D4 D(4,1,10,11) -179.717 -DE/DX = 0.0 ! ! D5 D(4,1,10,12) -58.6699 -DE/DX = 0.0 ! ! D6 D(4,1,10,13) 59.1378 -DE/DX = 0.0 ! ! D7 D(5,1,10,11) -89.1875 -DE/DX = 0.0 ! ! D8 D(5,1,10,12) 31.8595 -DE/DX = 0.0 ! ! D9 D(5,1,10,13) 149.6673 -DE/DX = 0.0 ! ! D10 D(8,1,10,11) 0.3303 -DE/DX = 0.0 ! ! D11 D(8,1,10,12) 121.3773 -DE/DX = 0.0 ! ! D12 D(8,1,10,13) -120.8149 -DE/DX = 0.0 ! ! D13 D(11,10,14,15) -1.6926 -DE/DX = 0.0 ! ! D14 D(11,10,14,16) 120.312 -DE/DX = 0.0 ! ! D15 D(11,10,14,17) -123.0027 -DE/DX = 0.0 ! ! D16 D(12,10,14,15) 119.8552 -DE/DX = 0.0 ! ! D17 D(12,10,14,16) -118.1403 -DE/DX = 0.0 ! ! D18 D(12,10,14,17) -1.455 -DE/DX = 0.0 ! ! D19 D(13,10,14,15) -123.4742 -DE/DX = 0.0 ! ! D20 D(13,10,14,16) -1.4697 -DE/DX = 0.0 ! ! D21 D(13,10,14,17) 115.2157 -DE/DX = 0.0 ! ! D22 D(2,1,14,15) -91.4659 -DE/DX = 0.0 ! ! D23 D(2,1,14,16) 29.8663 -DE/DX = 0.0 ! ! D24 D(2,1,14,17) 147.6877 -DE/DX = 0.0 ! ! D25 D(4,1,14,15) 178.0474 -DE/DX = 0.0 ! ! D26 D(4,1,14,16) -60.6204 -DE/DX = 0.0 ! ! D27 D(4,1,14,17) 57.201 -DE/DX = 0.0 ! ! D28 D(5,1,14,15) 87.5157 -DE/DX = 0.0 ! ! D29 D(5,1,14,16) -151.1522 -DE/DX = 0.0 ! ! D30 D(5,1,14,17) -33.3307 -DE/DX = 0.0 ! ! D31 D(8,1,14,15) -1.9998 -DE/DX = 0.0 ! ! D32 D(8,1,14,16) 119.3323 -DE/DX = 0.0 ! ! D33 D(8,1,14,17) -122.8462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.075844 0.033683 0.003808 2 6 0 0.067424 -0.012460 2.063673 3 8 0 0.046678 -0.045943 3.235653 4 6 0 1.957367 0.872149 0.012681 5 6 0 0.050783 0.064970 -2.056223 6 8 0 0.020592 0.075821 -3.228487 7 8 0 3.029100 1.349703 0.018474 8 6 0 -1.805673 -0.804874 -0.003367 9 8 0 -2.876355 -1.282076 -0.006662 10 15 0 1.121974 -2.175681 -0.042837 11 17 0 -0.141544 -4.025324 -0.083151 12 17 0 2.491019 -2.627328 -1.759085 13 17 0 2.492152 -2.701772 1.651160 14 15 0 -0.868231 2.288633 0.044967 15 17 0 -3.088025 2.586699 -0.009458 16 17 0 -0.363561 3.590662 1.798024 17 17 0 -0.270170 3.676219 -1.610734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060398 0.000000 3 O 3.232957 1.172642 0.000000 4 C 2.059911 2.925917 3.857613 0.000000 5 C 2.060422 4.120657 5.293041 2.926938 0.000000 6 O 3.233043 5.293103 6.465340 3.858809 1.172703 7 O 3.233240 3.848357 4.603575 1.173329 3.850361 8 C 2.059936 2.899838 3.807681 4.119847 2.901254 9 O 3.232153 3.816286 4.537043 5.292063 3.818818 10 P 2.444965 3.198278 4.054694 3.160733 3.197139 11 Cl 4.065755 4.555831 5.185110 5.329152 4.545384 12 Cl 4.002729 5.227315 6.130723 3.958570 3.645753 13 Cl 4.004376 3.644430 3.942637 3.967811 5.230663 14 P 2.444948 3.200883 4.058051 3.160930 3.194412 15 Cl 4.065481 4.583706 5.223784 5.328805 4.516689 16 Cl 4.008040 3.638517 3.931916 3.995557 5.239981 17 Cl 3.999318 5.217432 6.119016 3.931947 3.652751 6 7 8 9 10 6 O 0.000000 7 O 4.606154 0.000000 8 C 3.809497 5.293175 0.000000 9 O 4.540522 6.465391 1.172217 0.000000 10 P 4.053477 4.008643 3.232922 4.097130 0.000000 11 Cl 5.170959 6.241332 3.625878 3.874333 2.240376 12 Cl 3.945779 4.389308 4.986526 5.804256 2.241378 13 Cl 6.134704 4.400957 4.980660 5.795237 2.241380 14 P 4.049945 4.008925 3.232789 4.096974 4.888633 15 Cl 5.131292 6.241006 3.625911 3.874562 6.356530 16 Cl 6.145527 4.438338 4.964417 5.771880 6.232680 17 Cl 3.957845 4.353410 5.002159 5.826658 6.216197 11 12 13 14 15 11 Cl 0.000000 12 Cl 3.419581 0.000000 13 Cl 3.419939 3.411057 0.000000 14 P 6.356929 6.221402 6.227052 0.000000 15 Cl 7.239201 7.834092 7.865364 2.240378 0.000000 16 Cl 7.848016 7.711359 6.911685 2.241245 3.420181 17 Cl 7.852632 6.883377 7.677835 2.241522 3.419277 16 17 16 Cl 0.000000 17 Cl 3.411111 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 -0.000002 0.056872 -0.004486 2 6 0 0.002664 0.024358 -2.064626 3 8 0 0.004287 0.023367 -3.237267 4 6 0 0.000183 -2.002429 0.045615 5 6 0 -0.002731 0.126007 2.054774 6 8 0 -0.004419 0.182722 3.226103 7 8 0 0.000316 -3.175429 0.073413 8 6 0 -0.000131 2.116157 -0.056286 9 8 0 -0.000202 3.287983 -0.086551 10 15 0 2.444322 0.001174 0.000986 11 17 0 3.619706 1.908146 -0.033874 12 17 0 3.444180 -1.016243 1.729836 13 17 0 3.452951 -1.084631 -1.680525 14 15 0 -2.444310 0.001001 -0.001274 15 17 0 -3.619302 1.908426 0.019123 16 17 0 -3.458532 -1.039397 -1.707762 17 17 0 -3.438994 -1.061888 1.703218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991618 0.1332397 0.1331276 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28397 -19.28308 -19.28302 -19.28277 -10.37112 Alpha occ. eigenvalues -- -10.37089 -10.37072 -10.37071 -2.53007 -1.55947 Alpha occ. eigenvalues -- -1.55486 -1.55466 -1.20137 -1.20050 -1.19990 Alpha occ. eigenvalues -- -1.19973 -0.90488 -0.90414 -0.85128 -0.85126 Alpha occ. eigenvalues -- -0.85064 -0.85062 -0.67899 -0.66681 -0.62324 Alpha occ. eigenvalues -- -0.60728 -0.59711 -0.59682 -0.52215 -0.51370 Alpha occ. eigenvalues -- -0.50927 -0.50727 -0.50695 -0.50440 -0.50126 Alpha occ. eigenvalues -- -0.50111 -0.49714 -0.49043 -0.47153 -0.47105 Alpha occ. eigenvalues -- -0.46717 -0.46513 -0.46469 -0.44294 -0.44274 Alpha occ. eigenvalues -- -0.43795 -0.37768 -0.37754 -0.37750 -0.37742 Alpha occ. eigenvalues -- -0.36849 -0.35889 -0.35848 -0.35843 -0.35795 Alpha occ. eigenvalues -- -0.35265 -0.35260 -0.35087 -0.29545 -0.29487 Alpha occ. eigenvalues -- -0.29418 Alpha virt. eigenvalues -- -0.18306 -0.16607 -0.14271 -0.14196 -0.10851 Alpha virt. eigenvalues -- -0.10630 -0.10065 -0.10029 -0.09851 -0.08857 Alpha virt. eigenvalues -- -0.05058 -0.03729 -0.03699 -0.02650 -0.01552 Alpha virt. eigenvalues -- 0.00915 0.01919 0.01938 0.02444 0.04424 Alpha virt. eigenvalues -- 0.19279 0.21688 0.21825 0.22078 0.22380 Alpha virt. eigenvalues -- 0.26684 0.27158 0.29708 0.29758 0.30810 Alpha virt. eigenvalues -- 0.31685 0.32351 0.34950 0.34996 0.37038 Alpha virt. eigenvalues -- 0.42287 0.43770 0.43850 0.45965 0.46558 Alpha virt. eigenvalues -- 0.49122 0.50135 0.52819 0.53590 0.54355 Alpha virt. eigenvalues -- 0.56081 0.56101 0.56865 0.62378 0.62955 Alpha virt. eigenvalues -- 0.64068 0.64106 0.65721 0.66251 0.66302 Alpha virt. eigenvalues -- 0.66338 0.66764 0.67500 0.68162 0.68891 Alpha virt. eigenvalues -- 0.71653 0.72018 0.72231 0.72359 0.72464 Alpha virt. eigenvalues -- 0.73573 0.76093 0.76403 0.77711 0.78456 Alpha virt. eigenvalues -- 0.78785 0.79073 0.79697 0.80233 0.82244 Alpha virt. eigenvalues -- 0.82785 0.86434 0.89056 0.89334 0.91803 Alpha virt. eigenvalues -- 0.92692 1.16131 1.20548 1.20928 1.66936 Alpha virt. eigenvalues -- 1.74720 1.74881 1.76677 6.01870 6.17130 Alpha virt. eigenvalues -- 6.27276 6.56756 6.78071 7.88027 12.42785 Alpha virt. eigenvalues -- 15.96758 17.25059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315727 -0.019286 0.009865 0.008389 -0.015786 0.009886 2 C -0.019286 5.332811 0.596473 0.011749 -0.012642 0.000029 3 O 0.009865 0.596473 7.478163 -0.000250 0.000029 0.000000 4 C 0.008389 0.011749 -0.000250 5.289760 0.011996 -0.000240 5 C -0.015786 -0.012642 0.000029 0.011996 5.327813 0.596295 6 O 0.009886 0.000029 0.000000 -0.000240 0.596295 7.478705 7 O 0.010368 -0.000366 0.000030 0.594651 -0.000343 0.000029 8 C -0.055428 0.007316 -0.000644 -0.012342 0.007580 -0.000636 9 O 0.010142 -0.000558 0.000042 0.000028 -0.000538 0.000041 10 P -0.009351 -0.006003 -0.001141 -0.008918 -0.006035 -0.001148 11 Cl -0.052787 0.000672 0.000006 0.000066 0.000688 0.000007 12 Cl -0.057907 0.000134 0.000000 0.001950 0.002282 0.000030 13 Cl -0.057754 0.002299 0.000026 0.001908 0.000134 0.000000 14 P -0.009356 -0.005757 -0.001152 -0.008904 -0.006284 -0.001138 15 Cl -0.052810 0.000642 0.000005 0.000066 0.000720 0.000008 16 Cl -0.057508 0.002302 0.000023 0.001861 0.000124 0.000000 17 Cl -0.058132 0.000144 0.000000 0.001990 0.002282 0.000033 7 8 9 10 11 12 1 Mo 0.010368 -0.055428 0.010142 -0.009351 -0.052787 -0.057907 2 C -0.000366 0.007316 -0.000558 -0.006003 0.000672 0.000134 3 O 0.000030 -0.000644 0.000042 -0.001141 0.000006 0.000000 4 C 0.594651 -0.012342 0.000028 -0.008918 0.000066 0.001950 5 C -0.000343 0.007580 -0.000538 -0.006035 0.000688 0.002282 6 O 0.000029 -0.000636 0.000041 -0.001148 0.000007 0.000030 7 O 7.483554 0.000029 0.000000 -0.001147 0.000000 0.000059 8 C 0.000029 5.382055 0.597783 -0.003911 0.002664 0.000321 9 O 0.000000 0.597783 7.473198 -0.001185 -0.000014 0.000000 10 P -0.001147 -0.003911 -0.001185 4.253903 0.167358 0.162518 11 Cl 0.000000 0.002664 -0.000014 0.167358 7.064120 -0.033758 12 Cl 0.000059 0.000321 0.000000 0.162518 -0.033758 7.078900 13 Cl 0.000059 0.000319 0.000000 0.162577 -0.033732 -0.034085 14 P -0.001147 -0.003926 -0.001185 -0.004780 0.000031 0.000048 15 Cl 0.000000 0.002663 -0.000014 0.000031 0.000000 0.000000 16 Cl 0.000055 0.000336 0.000000 0.000046 0.000000 0.000000 17 Cl 0.000063 0.000305 0.000000 0.000048 0.000000 0.000000 13 14 15 16 17 1 Mo -0.057754 -0.009356 -0.052810 -0.057508 -0.058132 2 C 0.002299 -0.005757 0.000642 0.002302 0.000144 3 O 0.000026 -0.001152 0.000005 0.000023 0.000000 4 C 0.001908 -0.008904 0.000066 0.001861 0.001990 5 C 0.000134 -0.006284 0.000720 0.000124 0.002282 6 O 0.000000 -0.001138 0.000008 0.000000 0.000033 7 O 0.000059 -0.001147 0.000000 0.000055 0.000063 8 C 0.000319 -0.003926 0.002663 0.000336 0.000305 9 O 0.000000 -0.001185 -0.000014 0.000000 0.000000 10 P 0.162577 -0.004780 0.000031 0.000046 0.000048 11 Cl -0.033732 0.000031 0.000000 0.000000 0.000000 12 Cl -0.034085 0.000048 0.000000 0.000000 0.000000 13 Cl 7.078626 0.000047 0.000000 0.000000 0.000000 14 P 0.000047 4.253906 0.167332 0.162894 0.162235 15 Cl 0.000000 0.167332 7.064200 -0.033739 -0.033754 16 Cl 0.000000 0.162894 -0.033739 7.077763 -0.034083 17 Cl 0.000000 0.162235 -0.033754 -0.034083 7.079683 Mulliken atomic charges: 1 1 Mo 0.081727 2 C 0.090040 3 O -0.081474 4 C 0.106238 5 C 0.091683 6 O -0.081900 7 O -0.085891 8 C 0.075514 9 O -0.077741 10 P 0.297139 11 Cl -0.115321 12 Cl -0.120491 13 Cl -0.120422 14 P 0.297137 15 Cl -0.115351 16 Cl -0.120074 17 Cl -0.120814 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081727 2 C 0.090040 3 O -0.081474 4 C 0.106238 5 C 0.091683 6 O -0.081900 7 O -0.085891 8 C 0.075514 9 O -0.077741 10 P 0.297139 11 Cl -0.115321 12 Cl -0.120491 13 Cl -0.120422 14 P 0.297137 15 Cl -0.115351 16 Cl -0.120074 17 Cl -0.120814 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4591.3034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3024 Z= -0.0239 Tot= 0.3034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6792 YY= -173.1411 ZZ= -173.2915 XY= 0.0019 XZ= 0.0251 YZ= 0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3086 YY= 2.2295 ZZ= 2.0791 XY= 0.0019 XZ= 0.0251 YZ= 0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -1.3285 ZZZ= -0.0713 XYY= 0.0006 XXY= 1.8888 XXZ= -0.1383 XZZ= 0.0000 YZZ= 1.9709 YYZ= 0.0151 XYZ= -0.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.5590 YYYY= -2111.1659 ZZZZ= -2105.0072 XXXY= 0.0076 XXXZ= 0.0507 YYYX= 0.0132 YYYZ= 4.9109 ZZZX= 0.2042 ZZZY= -4.8749 XXYY= -1428.1682 XXZZ= -1430.2136 YYZZ= -636.8592 XXYZ= 0.0885 YYXZ= 0.0375 ZZXY= 0.0043 N-N= 9.960034209661D+02 E-N=-3.394772488491D+03 KE= 5.115342639891D+02 Final structure in terms of initial Z-matrix: Mo C,1,B1 O,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,1,B4,4,A3,2,D2,0 O,5,B5,1,A4,4,D3,0 O,4,B6,1,A5,2,D4,0 C,5,B7,1,A6,4,D5,0 O,8,B8,5,A7,1,D6,0 P,1,B9,8,A8,5,D7,0 Cl,10,B10,1,A9,8,D8,0 Cl,10,B11,1,A10,8,D9,0 Cl,10,B12,1,A11,8,D10,0 P,1,B13,8,A12,5,D11,0 Cl,14,B14,1,A13,8,D12,0 Cl,14,B15,1,A14,8,D13,0 Cl,14,B16,1,A15,8,D14,0 Variables: B1=2.06039822 B2=1.17264248 B3=2.05991082 B4=2.06042176 B5=1.17270294 B6=1.17332907 B7=2.90125428 B8=1.17221697 B9=2.44496502 B10=2.24037554 B11=2.24137814 B12=2.24138008 B13=2.44494824 B14=2.24037791 B15=2.24124466 B16=2.24152194 A1=179.14422746 A2=90.48948415 A3=90.52915815 A4=179.15076085 A5=179.96379802 A6=45.23415466 A7=134.79076961 A8=91.31175299 A9=120.33626649 A10=117.26076112 A11=117.33823644 A12=91.30731984 A13=120.3233975 A14=117.51722271 A15=117.09535476 D1=-179.64983093 D2=179.99837196 D3=-179.55822727 D4=2.00551654 D5=179.99849578 D6=-179.99985448 D7=-89.98045161 D8=0.33029317 D9=121.37730031 D10=-120.8149423 D11=89.88180813 D12=-1.99984527 D13=119.33233254 D14=-122.8462396 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|C4Cl6Mo1O4P2|PCUSER|09-Mar-2011|0||# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Trans Optmisation new geometry||0,1|Mo,0.0758444515,0.0336832941,0.003808473 6|C,0.0674236323,-0.0124602941,2.0636727103|O,0.0466782029,-0.04594266 4,3.2356534896|C,1.9573674726,0.8721491498,0.0126805384|C,0.0507827675 ,0.0649703313,-2.0562232869|O,0.0205915232,0.0758206212,-3.2284873097| O,3.0290996193,1.3497030708,0.0184743633|C,-1.8056728438,-0.8048741974 ,-0.0033668742|O,-2.8763549691,-1.2820759972,-0.0066617346|P,1.1219739 665,-2.1756811447,-0.0428366764|Cl,-0.1415436692,-4.0253244906,-0.0831 507638|Cl,2.4910188058,-2.6273281882,-1.7590846656|Cl,2.4921520501,-2. 7017717103,1.6511601882|P,-0.8682308328,2.2886333357,0.0449674599|Cl,- 3.0880254333,2.5866987043,-0.0094582741|Cl,-0.3635613799,3.5906618672, 1.798024244|Cl,-0.2701695555,3.6762192774,-1.6107343817||Version=IA32W -G03RevE.01|State=1-A|HF=-623.5760303|RMSD=5.996e-010|RMSF=7.831e-006| Thermal=0.|Dipole=-0.1088106,-0.0486957,0.0060013|PG=C01 [X(C4Cl6Mo1O4 P2)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 1 hours 45 minutes 2.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 12:42:28 2011.