Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3501444.cx1/Gau-23210.inp -scrdir=/tmp/pbs.3501444.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 23211. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 9-Feb-2010 ****************************************** %chk=\work\csy07\Mod2\Mo\cisopt1.chk ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Mo(CO)4(L)2 cis opt 1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.01645 -0.13158 0. C 2.07645 -0.13158 0. C 0.01645 1.92842 0. C 0.01645 -0.13158 2.06 C 0.01645 -0.13158 -2.06 P 0.01645 -2.47158 0. P -2.32355 -0.13158 0. O 0.01645 -0.13158 3.1754 O 0.01645 -0.13158 -3.1754 O 3.19185 -0.13158 0. O 0.01645 3.04382 0. Cl -3.00355 -1.79723 -0.96167 Cl -3.00355 1.53407 -0.96166 Cl -3.00355 -0.13158 1.92333 Cl -1.64921 -3.15158 -0.96167 Cl 1.6821 -3.15158 -0.96167 Cl 0.01645 -3.15158 1.92333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 estimate D2E/DX2 ! ! R2 R(1,3) 2.06 estimate D2E/DX2 ! ! R3 R(1,4) 2.06 estimate D2E/DX2 ! ! R4 R(1,5) 2.06 estimate D2E/DX2 ! ! R5 R(1,6) 2.34 estimate D2E/DX2 ! ! R6 R(1,7) 2.34 estimate D2E/DX2 ! ! R7 R(2,10) 1.1154 estimate D2E/DX2 ! ! R8 R(3,11) 1.1154 estimate D2E/DX2 ! ! R9 R(4,8) 1.1154 estimate D2E/DX2 ! ! R10 R(5,9) 1.1154 estimate D2E/DX2 ! ! R11 R(6,15) 2.04 estimate D2E/DX2 ! ! R12 R(6,16) 2.04 estimate D2E/DX2 ! ! R13 R(6,17) 2.04 estimate D2E/DX2 ! ! R14 R(7,12) 2.04 estimate D2E/DX2 ! ! R15 R(7,13) 2.04 estimate D2E/DX2 ! ! R16 R(7,14) 2.04 estimate D2E/DX2 ! ! R17 R(12,15) 1.9153 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,7) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 A(1,6,15) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,16) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,17) 109.4712 estimate D2E/DX2 ! ! A16 A(15,6,16) 109.4713 estimate D2E/DX2 ! ! A17 A(15,6,17) 109.4712 estimate D2E/DX2 ! ! A18 A(16,6,17) 109.4712 estimate D2E/DX2 ! ! A19 A(1,7,12) 109.4712 estimate D2E/DX2 ! ! A20 A(1,7,13) 109.4712 estimate D2E/DX2 ! ! A21 A(1,7,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,7,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,7,14) 109.4713 estimate D2E/DX2 ! ! A24 A(13,7,14) 109.4712 estimate D2E/DX2 ! ! A25 A(7,12,15) 109.9773 estimate D2E/DX2 ! ! A26 A(6,15,12) 109.9773 estimate D2E/DX2 ! ! A27 L(1,2,10,6,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,3,11,7,-1) 180.0 estimate D2E/DX2 ! ! A29 L(1,4,8,6,-1) 180.0 estimate D2E/DX2 ! ! A30 L(1,5,9,6,-1) 180.0 estimate D2E/DX2 ! ! A31 L(1,2,10,6,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,3,11,7,-2) 180.0 estimate D2E/DX2 ! ! A33 L(1,4,8,6,-2) 180.0 estimate D2E/DX2 ! ! A34 L(1,5,9,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,15) -150.0 estimate D2E/DX2 ! ! D2 D(2,1,6,16) -30.0 estimate D2E/DX2 ! ! D3 D(2,1,6,17) 90.0 estimate D2E/DX2 ! ! D4 D(4,1,6,15) 120.0 estimate D2E/DX2 ! ! D5 D(4,1,6,16) -120.0 estimate D2E/DX2 ! ! D6 D(4,1,6,17) 0.0 estimate D2E/DX2 ! ! D7 D(5,1,6,15) -60.0 estimate D2E/DX2 ! ! D8 D(5,1,6,16) 60.0 estimate D2E/DX2 ! ! D9 D(5,1,6,17) 180.0 estimate D2E/DX2 ! ! D10 D(7,1,6,15) 30.0 estimate D2E/DX2 ! ! D11 D(7,1,6,16) 150.0 estimate D2E/DX2 ! ! D12 D(7,1,6,17) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,12) 150.0 estimate D2E/DX2 ! ! D14 D(3,1,7,13) 30.0 estimate D2E/DX2 ! ! D15 D(3,1,7,14) -90.0 estimate D2E/DX2 ! ! D16 D(4,1,7,12) -120.0 estimate D2E/DX2 ! ! D17 D(4,1,7,13) 120.0 estimate D2E/DX2 ! ! D18 D(4,1,7,14) 0.0 estimate D2E/DX2 ! ! D19 D(5,1,7,12) 60.0 estimate D2E/DX2 ! ! D20 D(5,1,7,13) -60.0 estimate D2E/DX2 ! ! D21 D(5,1,7,14) 180.0 estimate D2E/DX2 ! ! D22 D(6,1,7,12) -30.0 estimate D2E/DX2 ! ! D23 D(6,1,7,13) -150.0 estimate D2E/DX2 ! ! D24 D(6,1,7,14) 90.0 estimate D2E/DX2 ! ! D25 D(1,6,15,12) -22.0978 estimate D2E/DX2 ! ! D26 D(16,6,15,12) -142.0978 estimate D2E/DX2 ! ! D27 D(17,6,15,12) 97.9022 estimate D2E/DX2 ! ! D28 D(1,7,12,15) 22.0979 estimate D2E/DX2 ! ! D29 D(13,7,12,15) 142.0979 estimate D2E/DX2 ! ! D30 D(14,7,12,15) -97.9021 estimate D2E/DX2 ! ! D31 D(7,12,15,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.016447 -0.131579 0.000000 2 6 0 2.076447 -0.131579 0.000000 3 6 0 0.016447 1.928421 0.000000 4 6 0 0.016447 -0.131579 2.060000 5 6 0 0.016447 -0.131579 -2.060000 6 15 0 0.016447 -2.471579 0.000000 7 15 0 -2.323553 -0.131579 0.000000 8 8 0 0.016447 -0.131579 3.175400 9 8 0 0.016447 -0.131579 -3.175400 10 8 0 3.191847 -0.131579 0.000000 11 8 0 0.016447 3.043821 0.000000 12 17 0 -3.003552 -1.797232 -0.961666 13 17 0 -3.003553 1.534074 -0.961665 14 17 0 -3.003552 -0.131579 1.923331 15 17 0 -1.649206 -3.151578 -0.961665 16 17 0 1.682101 -3.151578 -0.961665 17 17 0 0.016447 -3.151579 1.923330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 C 2.060000 2.913280 0.000000 4 C 2.060000 2.913280 2.913280 0.000000 5 C 2.060000 2.913280 2.913280 4.120000 0.000000 6 P 2.340000 3.117563 4.400000 3.117563 3.117563 7 P 2.340000 4.400000 3.117563 3.117563 3.117563 8 O 3.175400 3.785071 3.785071 1.115400 5.235400 9 O 3.175400 3.785071 3.785071 5.235400 1.115400 10 O 3.175400 1.115400 3.785071 3.785071 3.785071 11 O 3.175400 3.785071 1.115400 3.785071 3.785071 12 Cl 3.580447 5.431905 4.891389 4.585331 3.619549 13 Cl 3.580447 5.431906 3.193855 4.585331 3.619550 14 Cl 3.580447 5.431905 4.130762 3.023090 4.998732 15 Cl 3.580446 4.891389 5.431905 4.585331 3.619549 16 Cl 3.580446 3.193854 5.431905 4.585331 3.619549 17 Cl 3.580447 4.130763 5.431906 3.023091 4.998732 6 7 8 9 10 6 P 0.000000 7 P 3.309260 0.000000 8 O 3.944460 3.944460 0.000000 9 O 3.944460 3.944460 6.350800 0.000000 10 O 3.944460 5.515400 4.490694 4.490694 0.000000 11 O 5.515400 3.944460 4.490694 4.490694 4.490694 12 Cl 3.240361 2.040000 5.386103 4.098221 6.487078 13 Cl 5.107882 2.040000 5.386103 4.098222 6.487078 14 Cl 4.277289 2.040000 3.269262 5.925998 6.487077 15 Cl 2.040000 3.240361 5.386103 4.098221 5.786276 16 Cl 2.040000 5.107882 5.386103 4.098221 3.510631 17 Cl 2.040000 4.277289 3.269263 5.925998 4.785684 11 12 13 14 15 11 O 0.000000 12 Cl 5.786276 0.000000 13 Cl 3.510632 3.331306 0.000000 14 Cl 4.785683 3.331307 3.331306 0.000000 15 Cl 6.487077 1.915335 4.877458 4.390655 0.000000 16 Cl 6.487077 4.877458 6.626514 6.276857 3.331307 17 Cl 6.487078 4.390655 6.276858 4.270925 3.331306 16 17 16 Cl 0.000000 17 Cl 3.331306 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.930656 0.000000 2 6 0 0.000000 2.387296 -1.456640 3 6 0 0.000000 2.387296 1.456640 4 6 0 2.060000 0.930656 0.000000 5 6 0 -2.060000 0.930656 0.000000 6 15 0 0.000000 -0.723974 -1.654630 7 15 0 0.000000 -0.723974 1.654630 8 8 0 3.175400 0.930656 0.000000 9 8 0 -3.175400 0.930656 0.000000 10 8 0 0.000000 3.176002 -2.245347 11 8 0 0.000000 3.176002 2.245347 12 17 0 -0.961666 -2.382601 0.957668 13 17 0 -0.961665 -0.027012 3.313257 14 17 0 1.923331 -1.204806 2.135462 15 17 0 -0.961666 -2.382601 -0.957668 16 17 0 -0.961665 -0.027012 -3.313257 17 17 0 1.923331 -1.204806 -2.135462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2610095 0.2155040 0.1902496 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1064.0272857913 Hartrees. Warning! P atom 6 may be hypervalent but has no d functions. Warning! P atom 7 may be hypervalent but has no d functions. Warning! Cl atom 12 may be hypervalent but has no d functions. Warning! Cl atom 15 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102892. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -616.772531098 A.U. after 17 cycles Convg = 0.9201D-08 -V/T = 2.2269 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12498 -19.12497 -19.12203 -19.12045 -10.16086 Alpha occ. eigenvalues -- -10.16052 -10.15300 -10.15141 -2.40326 -1.44253 Alpha occ. eigenvalues -- -1.44032 -1.43411 -1.18363 -1.18360 -1.18114 Alpha occ. eigenvalues -- -1.17956 -1.03532 -0.94501 -0.92029 -0.86661 Alpha occ. eigenvalues -- -0.86540 -0.86145 -0.70130 -0.63426 -0.56754 Alpha occ. eigenvalues -- -0.54230 -0.53019 -0.53012 -0.52413 -0.51642 Alpha occ. eigenvalues -- -0.50117 -0.47760 -0.47084 -0.46760 -0.46596 Alpha occ. eigenvalues -- -0.46411 -0.45855 -0.45707 -0.45138 -0.44976 Alpha occ. eigenvalues -- -0.44736 -0.44653 -0.44270 -0.43465 -0.42386 Alpha occ. eigenvalues -- -0.40075 -0.39318 -0.38242 -0.37081 -0.36986 Alpha occ. eigenvalues -- -0.36567 -0.35304 -0.35123 -0.34515 -0.34312 Alpha occ. eigenvalues -- -0.32510 -0.30690 -0.20985 -0.20351 -0.19997 Alpha occ. eigenvalues -- -0.18548 Alpha virt. eigenvalues -- -0.08479 -0.04465 -0.01772 -0.01534 -0.00317 Alpha virt. eigenvalues -- 0.00665 0.01686 0.02219 0.03691 0.04602 Alpha virt. eigenvalues -- 0.05252 0.07282 0.08715 0.09826 0.13997 Alpha virt. eigenvalues -- 0.15008 0.15445 0.20359 0.26599 0.50599 Alpha virt. eigenvalues -- 0.69146 0.70856 0.73420 0.74777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.428878 0.283311 0.283311 0.274576 0.279059 0.074996 2 C 0.283311 4.916968 -0.000639 -0.000757 -0.000223 0.003092 3 C 0.283311 -0.000639 4.916968 -0.000757 -0.000223 -0.003215 4 C 0.274576 -0.000757 -0.000757 4.951770 -0.000607 -0.000091 5 C 0.279059 -0.000223 -0.000223 -0.000607 4.949835 0.000165 6 P 0.074996 0.003092 -0.003215 -0.000091 0.000165 4.426399 7 P 0.074996 -0.003215 0.003092 -0.000091 0.000165 -0.008289 8 O -0.015142 -0.000106 -0.000106 0.553768 0.000000 -0.000965 9 O -0.015457 -0.000112 -0.000112 0.000000 0.548530 -0.001012 10 O -0.016043 0.552095 -0.000105 -0.000106 -0.000111 -0.001132 11 O -0.016043 -0.000105 0.552095 -0.000106 -0.000111 0.000015 12 Cl -0.072071 0.000008 0.000050 0.000063 -0.001267 -0.034099 13 Cl -0.076303 0.000010 -0.006569 0.000056 -0.001935 0.000228 14 Cl -0.072665 0.000010 -0.000258 -0.010516 0.000058 -0.001649 15 Cl -0.072071 0.000050 0.000008 0.000063 -0.001267 0.089918 16 Cl -0.076303 -0.006569 0.000010 0.000056 -0.001935 0.066423 17 Cl -0.072665 -0.000258 0.000010 -0.010516 0.000058 0.096511 7 8 9 10 11 12 1 Mo 0.074996 -0.015142 -0.015457 -0.016043 -0.016043 -0.072071 2 C -0.003215 -0.000106 -0.000112 0.552095 -0.000105 0.000008 3 C 0.003092 -0.000106 -0.000112 -0.000105 0.552095 0.000050 4 C -0.000091 0.553768 0.000000 -0.000106 -0.000106 0.000063 5 C 0.000165 0.000000 0.548530 -0.000111 -0.000111 -0.001267 6 P -0.008289 -0.000965 -0.001012 -0.001132 0.000015 -0.034099 7 P 4.426399 -0.000965 -0.001012 0.000015 -0.001132 0.089918 8 O -0.000965 7.542665 0.000000 0.000000 0.000000 0.000000 9 O -0.001012 0.000000 7.554193 0.000000 0.000000 0.000073 10 O 0.000015 0.000000 0.000000 7.546752 0.000000 0.000000 11 O -0.001132 0.000000 0.000000 0.000000 7.546752 0.000000 12 Cl 0.089918 0.000000 0.000073 0.000000 0.000000 7.821417 13 Cl 0.066423 0.000000 0.000074 0.000000 -0.000153 -0.031944 14 Cl 0.096511 -0.001271 0.000000 0.000000 0.000007 -0.028215 15 Cl -0.034099 0.000000 0.000073 0.000000 0.000000 -0.648891 16 Cl 0.000228 0.000000 0.000074 -0.000153 0.000000 -0.000745 17 Cl -0.001649 -0.001271 0.000000 0.000007 0.000000 -0.000628 13 14 15 16 17 1 Mo -0.076303 -0.072665 -0.072071 -0.076303 -0.072665 2 C 0.000010 0.000010 0.000050 -0.006569 -0.000258 3 C -0.006569 -0.000258 0.000008 0.000010 0.000010 4 C 0.000056 -0.010516 0.000063 0.000056 -0.010516 5 C -0.001935 0.000058 -0.001267 -0.001935 0.000058 6 P 0.000228 -0.001649 0.089918 0.066423 0.096511 7 P 0.066423 0.096511 -0.034099 0.000228 -0.001649 8 O 0.000000 -0.001271 0.000000 0.000000 -0.001271 9 O 0.000074 0.000000 0.000073 0.000074 0.000000 10 O 0.000000 0.000000 0.000000 -0.000153 0.000007 11 O -0.000153 0.000007 0.000000 0.000000 0.000000 12 Cl -0.031944 -0.028215 -0.648891 -0.000745 -0.000628 13 Cl 7.295775 -0.024961 -0.000745 0.000000 -0.000002 14 Cl -0.024961 7.256213 -0.000628 -0.000002 0.000029 15 Cl -0.000745 -0.000628 7.821417 -0.031944 -0.028215 16 Cl 0.000000 -0.000002 -0.031944 7.295775 -0.024961 17 Cl -0.000002 0.000029 -0.028215 -0.024961 7.256213 Mulliken atomic charges: 1 1 Mo -0.194363 2 C 0.256439 3 C 0.256439 4 C 0.243195 5 C 0.229810 6 P 0.292705 7 P 0.292705 8 O -0.076606 9 O -0.085313 10 O -0.081220 11 O -0.081220 12 Cl -0.093669 13 Cl -0.219953 14 Cl -0.212664 15 Cl -0.093669 16 Cl -0.219953 17 Cl -0.212664 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.194363 2 C 0.256439 3 C 0.256439 4 C 0.243195 5 C 0.229810 6 P 0.292705 7 P 0.292705 8 O -0.076606 9 O -0.085313 10 O -0.081220 11 O -0.081220 12 Cl -0.093669 13 Cl -0.219953 14 Cl -0.212664 15 Cl -0.093669 16 Cl -0.219953 17 Cl -0.212664 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4033.7812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6033 Y= 1.9423 Z= 0.0000 Tot= 2.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -165.6440 YY= -158.7505 ZZ= -177.8010 XY= 2.8320 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7546 YY= 8.6480 ZZ= -10.4025 XY= 2.8320 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2845 YYY= 55.7036 ZZZ= 0.0000 XYY= -1.2625 XXY= 24.5795 XXZ= 0.0000 XZZ= 7.9396 YZZ= 21.5411 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1871.5408 YYYY= -2446.1143 ZZZZ= -3669.7407 XXXY= 16.7262 XXXZ= 0.0000 YYYX= 0.3346 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -709.6511 XXZZ= -917.5213 YYZZ= -1008.5065 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.6565 N-N= 1.064027285791D+03 E-N=-3.514097333115D+03 KE= 5.027144417872D+02 Symmetry A' KE= 3.566820703803D+02 Symmetry A" KE= 1.460323714068D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5268. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.037034134 0.037034141 -0.006693277 2 6 -0.219301280 0.003448597 0.001702237 3 6 0.003448640 -0.219301279 0.001702237 4 6 0.004558028 0.004558029 -0.210834014 5 6 0.000115867 0.000115867 0.219681103 6 15 0.014080193 0.141597153 0.003869137 7 15 0.141597151 0.014080220 0.003869137 8 8 0.002577293 0.002577293 0.223684810 9 8 0.001399632 0.001399632 -0.229669789 10 8 0.226109266 0.000577827 -0.000198955 11 8 0.000577782 0.226109266 -0.000198955 12 17 -0.498454526 0.293447372 -0.072660646 13 17 -0.073843260 0.146019029 -0.082671863 14 17 -0.078023048 -0.001342400 0.151875674 15 17 0.293447470 -0.498454469 -0.072660646 16 17 0.146019043 -0.073843231 -0.082671863 17 17 -0.001342385 -0.078023049 0.151875674 ------------------------------------------------------------------- Cartesian Forces: Max 0.498454526 RMS 0.156089382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.594742675 RMS 0.097359482 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00439 0.00768 0.03371 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.06624 0.07542 0.07703 0.07871 Eigenvalues --- 0.08764 0.10138 0.10138 0.13476 0.13634 Eigenvalues --- 0.14481 0.14495 0.15471 0.15471 0.15471 Eigenvalues --- 0.15471 0.17036 0.17182 0.17721 0.19162 Eigenvalues --- 0.23682 0.24837 0.25000 0.25000 0.29732 Eigenvalues --- 0.30317 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.45535 1.62060 1.62060 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45337641D-01 EMin= 4.38552832D-03 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)= 0.04139072 RMS(Int)= 0.00143697 Iteration 2 RMS(Cart)= 0.00139091 RMS(Int)= 0.00006788 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00006788 ClnCor: largest displacement from symmetrization is 1.82D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 0.00681 0.00000 0.00335 0.00349 3.89632 R2 3.89284 0.00681 0.00000 0.00335 0.00349 3.89632 R3 3.89284 0.01286 0.00000 0.00632 0.00632 3.89915 R4 3.89284 0.00998 0.00000 0.00490 0.00490 3.89774 R5 4.42196 0.08818 0.00000 0.04193 0.04201 4.46397 R6 4.42196 0.08818 0.00000 0.04193 0.04201 4.46397 R7 2.10780 0.22611 0.00000 0.03923 0.03923 2.14703 R8 2.10780 0.22611 0.00000 0.03923 0.03923 2.14703 R9 2.10780 0.22369 0.00000 0.03881 0.03880 2.14661 R10 2.10780 0.22967 0.00000 0.03984 0.03984 2.14764 R11 3.85504 0.16400 0.00000 0.06877 0.06882 3.92386 R12 3.85504 0.18281 0.00000 0.07571 0.07539 3.93044 R13 3.85504 0.16919 0.00000 0.07007 0.07007 3.92511 R14 3.85504 0.16400 0.00000 0.06877 0.06882 3.92386 R15 3.85504 0.18281 0.00000 0.07571 0.07539 3.93044 R16 3.85504 0.16919 0.00000 0.07007 0.07007 3.92511 R17 3.61946 0.59474 0.00000 0.21281 0.21268 3.83214 A1 1.57080 -0.03868 0.00000 -0.01494 -0.01477 1.55603 A2 1.57080 -0.00726 0.00000 -0.00353 -0.00351 1.56728 A3 1.57080 -0.00115 0.00000 -0.00089 -0.00091 1.56988 A4 1.57080 -0.02179 0.00000 -0.00753 -0.00751 1.56328 A5 1.57080 -0.00726 0.00000 -0.00353 -0.00351 1.56728 A6 1.57080 -0.00115 0.00000 -0.00089 -0.00091 1.56988 A7 1.57080 -0.02179 0.00000 -0.00753 -0.00751 1.56328 A8 1.57080 0.00352 0.00000 0.00314 0.00312 1.57392 A9 1.57080 0.00352 0.00000 0.00314 0.00312 1.57392 A10 1.57080 0.00489 0.00000 0.00129 0.00121 1.57201 A11 1.57080 0.00489 0.00000 0.00129 0.00121 1.57201 A12 1.57080 0.08226 0.00000 0.02999 0.02979 1.60059 A13 1.91063 0.00909 0.00000 0.00211 0.00194 1.91258 A14 1.91063 0.02738 0.00000 0.01224 0.01216 1.92279 A15 1.91063 0.02554 0.00000 0.01429 0.01422 1.92485 A16 1.91063 -0.01900 0.00000 -0.00737 -0.00724 1.90339 A17 1.91063 -0.02191 0.00000 -0.01096 -0.01100 1.89964 A18 1.91063 -0.02110 0.00000 -0.01031 -0.01037 1.90026 A19 1.91063 0.00909 0.00000 0.00211 0.00194 1.91258 A20 1.91063 0.02738 0.00000 0.01224 0.01216 1.92279 A21 1.91063 0.02554 0.00000 0.01429 0.01422 1.92485 A22 1.91063 -0.01900 0.00000 -0.00737 -0.00724 1.90339 A23 1.91063 -0.02191 0.00000 -0.01096 -0.01100 1.89964 A24 1.91063 -0.02110 0.00000 -0.01031 -0.01037 1.90026 A25 1.91947 -0.04484 0.00000 -0.01473 -0.01446 1.90500 A26 1.91947 -0.04484 0.00000 -0.01473 -0.01446 1.90500 A27 3.14159 0.00122 0.00000 0.00068 0.00072 3.14231 A28 3.14159 0.00122 0.00000 0.00068 0.00072 3.14231 A29 3.14159 0.00540 0.00000 0.00303 0.00232 3.14392 A30 3.14159 0.00298 0.00000 0.00167 0.00128 3.14288 A31 3.14159 -0.00029 0.00000 -0.00016 -0.00016 3.14143 A32 3.14159 0.00029 0.00000 0.00016 0.00016 3.14175 A33 3.14159 -0.00405 0.00000 -0.00228 -0.00319 3.13840 A34 3.14159 0.00224 0.00000 0.00126 0.00176 3.14335 D1 -2.61799 -0.00139 0.00000 -0.00096 -0.00101 -2.61901 D2 -0.52360 -0.00233 0.00000 -0.00120 -0.00120 -0.52480 D3 1.57080 0.00424 0.00000 0.00242 0.00253 1.57332 D4 2.09440 0.00587 0.00000 0.00257 0.00253 2.09692 D5 -2.09439 0.00493 0.00000 0.00233 0.00234 -2.09206 D6 0.00000 0.01150 0.00000 0.00595 0.00607 0.00606 D7 -1.04720 -0.00254 0.00000 -0.00185 -0.00193 -1.04913 D8 1.04720 -0.00348 0.00000 -0.00210 -0.00212 1.04508 D9 3.14159 0.00309 0.00000 0.00153 0.00160 -3.13999 D10 0.52360 0.00235 0.00000 -0.00056 -0.00069 0.52291 D11 2.61799 0.00141 0.00000 -0.00080 -0.00088 2.61712 D12 -1.57080 0.00797 0.00000 0.00282 0.00285 -1.56795 D13 2.61799 0.00139 0.00000 0.00096 0.00101 2.61901 D14 0.52360 0.00233 0.00000 0.00120 0.00120 0.52480 D15 -1.57080 -0.00424 0.00000 -0.00242 -0.00253 -1.57332 D16 -2.09440 -0.00587 0.00000 -0.00257 -0.00253 -2.09692 D17 2.09439 -0.00493 0.00000 -0.00233 -0.00234 2.09206 D18 0.00000 -0.01150 0.00000 -0.00595 -0.00607 -0.00606 D19 1.04720 0.00254 0.00000 0.00185 0.00193 1.04913 D20 -1.04720 0.00348 0.00000 0.00210 0.00212 -1.04508 D21 -3.14159 -0.00309 0.00000 -0.00153 -0.00160 3.13999 D22 -0.52360 -0.00235 0.00000 0.00056 0.00069 -0.52291 D23 -2.61799 -0.00141 0.00000 0.00080 0.00088 -2.61712 D24 1.57080 -0.00797 0.00000 -0.00282 -0.00285 1.56795 D25 -0.38568 0.02166 0.00000 0.00866 0.00860 -0.37708 D26 -2.48008 -0.00580 0.00000 -0.00311 -0.00302 -2.48310 D27 1.70871 0.04509 0.00000 0.02074 0.02044 1.72915 D28 0.38568 -0.02166 0.00000 -0.00866 -0.00860 0.37708 D29 2.48008 0.00580 0.00000 0.00311 0.00302 2.48310 D30 -1.70871 -0.04509 0.00000 -0.02074 -0.02044 -1.72915 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.594743 0.002500 NO RMS Force 0.097359 0.001667 NO Maximum Displacement 0.127649 0.010000 NO RMS Displacement 0.042204 0.006667 NO Predicted change in Energy=-2.326406D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.012195 -0.135831 0.000363 2 6 0 2.073984 -0.120607 0.000569 3 6 0 0.027419 1.925958 0.000569 4 6 0 0.019190 -0.128837 2.063682 5 6 0 0.014268 -0.133758 -2.062231 6 15 0 0.047380 -2.497800 0.000879 7 15 0 -2.349774 -0.100647 0.000879 8 8 0 0.025723 -0.122303 3.199579 9 8 0 0.016893 -0.131134 -3.198708 10 8 0 3.210104 -0.111398 0.000544 11 8 0 0.036627 3.062077 0.000544 12 17 0 -3.071101 -1.785201 -0.975579 13 17 0 -3.041824 1.599580 -0.977011 14 17 0 -3.069482 -0.095040 1.949276 15 17 0 -1.637174 -3.219128 -0.975579 16 17 0 1.747607 -3.189850 -0.977011 17 17 0 0.052987 -3.217509 1.949276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.061845 0.000000 3 C 2.061845 2.894279 0.000000 4 C 2.063343 2.911818 2.911818 0.000000 5 C 2.062595 2.915089 2.915089 4.125919 0.000000 6 P 2.362231 3.123807 4.423803 3.141327 3.137868 7 P 2.362231 4.423803 3.123807 3.141327 3.137868 8 O 3.199273 3.798558 3.798558 1.135934 5.261834 9 O 3.199078 3.803565 3.803565 5.262391 1.136484 10 O 3.198002 1.136157 3.778928 3.799839 3.803801 11 O 3.198002 3.778928 1.136157 3.799839 3.803801 12 Cl 3.630371 5.495055 4.932178 4.640102 3.664366 13 Cl 3.646086 5.485088 3.237659 4.647907 3.677209 14 Cl 3.646459 5.500305 4.180035 3.090975 5.059961 15 Cl 3.630371 4.932178 5.495055 4.640102 3.664366 16 Cl 3.646086 3.237659 5.485088 4.647907 3.677209 17 Cl 3.646459 4.180035 5.500305 3.090975 5.059961 6 7 8 9 10 6 P 0.000000 7 P 3.390087 0.000000 8 O 3.984361 3.984361 0.000000 9 O 3.979874 3.979874 6.398299 0.000000 10 O 3.962037 5.559888 4.513782 4.520199 0.000000 11 O 5.559888 3.962037 4.513782 4.520199 4.487973 12 Cl 3.344577 2.076416 5.457792 4.148969 6.573276 13 Cl 5.223789 2.079897 5.460643 4.157771 6.555125 14 Cl 4.391394 2.077081 3.338307 6.002396 6.575031 15 Cl 2.076416 3.344577 5.457792 4.148969 5.840111 16 Cl 2.079897 5.223789 5.460643 4.157771 3.545613 17 Cl 2.077081 4.391394 3.338307 6.002396 4.838684 11 12 13 14 15 11 O 0.000000 12 Cl 5.840111 0.000000 13 Cl 3.545613 3.384908 0.000000 14 Cl 4.838684 3.378080 3.381665 0.000000 15 Cl 6.573276 2.027879 5.019262 4.512894 0.000000 16 Cl 6.555125 5.019262 6.773278 6.430036 3.384908 17 Cl 6.575031 4.512894 6.430036 4.415838 3.378080 16 17 16 Cl 0.000000 17 Cl 3.381665 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.928629 0.001628 0.000000 2 6 0 2.397298 0.003562 1.447140 3 6 0 2.397298 0.003562 -1.447140 4 6 0 0.936094 2.064958 0.000000 5 6 0 0.933987 -2.060960 0.000000 6 15 0 -0.716655 0.000210 1.695044 7 15 0 -0.716655 0.000210 -1.695044 8 8 0 0.943998 3.200865 0.000000 9 8 0 0.939035 -3.197433 0.000000 10 8 0 3.207167 0.004489 2.243986 11 8 0 3.207167 0.004489 -2.243986 12 17 0 -2.416720 -0.978249 -1.013940 13 17 0 -0.002616 -0.976841 -3.386639 14 17 0 -1.223892 1.948012 -2.207919 15 17 0 -2.416720 -0.978249 1.013940 16 17 0 -0.002616 -0.976841 3.386639 17 17 0 -1.223892 1.948012 2.207919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2559715 0.2077259 0.1837699 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1051.0552527283 Hartrees. Warning! P atom 6 may be hypervalent but has no d functions. Warning! P atom 7 may be hypervalent but has no d functions. Warning! Cl atom 12 may be hypervalent but has no d functions. Warning! Cl atom 15 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5254. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102892. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -616.991615324 A.U. after 19 cycles Convg = 0.3285D-08 -V/T = 2.2289 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5254. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.035792292 0.035792299 -0.003584550 2 6 -0.151249672 0.000167103 0.001133055 3 6 0.000167133 -0.151249672 0.001133055 4 6 0.002285624 0.002285625 -0.142986933 5 6 -0.000714884 -0.000714884 0.148300258 6 15 0.007080604 0.127004257 0.001094963 7 15 0.127004255 0.007080629 0.001094963 8 8 0.003028324 0.003028325 0.154291577 9 8 0.001634119 0.001634120 -0.157542168 10 8 0.155928380 0.002375614 -0.000066239 11 8 0.002375584 0.155928380 -0.000066239 12 17 -0.364819512 0.195335244 -0.059036043 13 17 -0.061652003 0.115004714 -0.064853326 14 17 -0.067510835 0.000310536 0.122488496 15 17 0.195335315 -0.364819473 -0.059036043 16 17 0.115004726 -0.061651981 -0.064853326 17 17 0.000310549 -0.067510835 0.122488496 ------------------------------------------------------------------- Cartesian Forces: Max 0.364819512 RMS 0.113023345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.420588643 RMS 0.071204043 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.19D-01 DEPred=-2.33D-01 R= 9.42D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9907D-01 Trust test= 9.42D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07202904 RMS(Int)= 0.02450774 Iteration 2 RMS(Cart)= 0.02133856 RMS(Int)= 0.00192536 Iteration 3 RMS(Cart)= 0.00175094 RMS(Int)= 0.00038689 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00038689 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038689 ClnCor: largest displacement from symmetrization is 5.81D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89632 0.00470 0.00697 0.00000 0.00702 3.90334 R2 3.89632 0.00470 0.00697 0.00000 0.00702 3.90334 R3 3.89915 0.01134 0.01263 0.00000 0.01263 3.91179 R4 3.89774 0.00924 0.00981 0.00000 0.00981 3.90755 R5 4.46397 0.06987 0.08402 0.00000 0.08367 4.54764 R6 4.46397 0.06987 0.08402 0.00000 0.08367 4.54764 R7 2.14703 0.15594 0.07845 0.00000 0.07845 2.22548 R8 2.14703 0.15594 0.07845 0.00000 0.07845 2.22548 R9 2.14661 0.15432 0.07761 0.00000 0.07761 2.22421 R10 2.14764 0.15755 0.07968 0.00000 0.07968 2.22733 R11 3.92386 0.13399 0.13764 0.00000 0.13780 4.06166 R12 3.93044 0.14502 0.15079 0.00000 0.15069 4.08113 R13 3.92511 0.13829 0.14014 0.00000 0.14015 4.06526 R14 3.92386 0.13399 0.13764 0.00000 0.13780 4.06166 R15 3.93044 0.14502 0.15079 0.00000 0.15069 4.08113 R16 3.92511 0.13829 0.14014 0.00000 0.14015 4.06526 R17 3.83214 0.42059 0.42535 0.00000 0.42582 4.25796 A1 1.55603 -0.02460 -0.02954 0.00000 -0.02904 1.52699 A2 1.56728 -0.00527 -0.00703 0.00000 -0.00699 1.56030 A3 1.56988 -0.00097 -0.00183 0.00000 -0.00187 1.56802 A4 1.56328 -0.01246 -0.01502 0.00000 -0.01458 1.54871 A5 1.56728 -0.00527 -0.00703 0.00000 -0.00699 1.56030 A6 1.56988 -0.00097 -0.00183 0.00000 -0.00187 1.56802 A7 1.56328 -0.01246 -0.01502 0.00000 -0.01458 1.54871 A8 1.57392 0.00338 0.00624 0.00000 0.00606 1.57998 A9 1.57392 0.00339 0.00624 0.00000 0.00606 1.57998 A10 1.57201 0.00255 0.00242 0.00000 0.00202 1.57403 A11 1.57201 0.00255 0.00242 0.00000 0.00202 1.57403 A12 1.60059 0.04952 0.05958 0.00000 0.05819 1.65878 A13 1.91258 0.01352 0.00389 0.00000 0.00337 1.91594 A14 1.92279 0.02444 0.02431 0.00000 0.02397 1.94676 A15 1.92485 0.02456 0.02844 0.00000 0.02860 1.95345 A16 1.90339 -0.02017 -0.01448 0.00000 -0.01429 1.88910 A17 1.89964 -0.02271 -0.02199 0.00000 -0.02213 1.87751 A18 1.90026 -0.02092 -0.02075 0.00000 -0.02175 1.87851 A19 1.91258 0.01353 0.00389 0.00000 0.00337 1.91594 A20 1.92279 0.02444 0.02431 0.00000 0.02397 1.94676 A21 1.92485 0.02456 0.02844 0.00000 0.02860 1.95345 A22 1.90339 -0.02017 -0.01448 0.00000 -0.01429 1.88910 A23 1.89964 -0.02271 -0.02199 0.00000 -0.02213 1.87751 A24 1.90026 -0.02092 -0.02075 0.00000 -0.02175 1.87851 A25 1.90500 -0.03430 -0.02893 0.00000 -0.02783 1.87717 A26 1.90500 -0.03430 -0.02893 0.00000 -0.02783 1.87717 A27 3.14231 0.00239 0.00144 0.00000 0.00145 3.14377 A28 3.14231 0.00239 0.00144 0.00000 0.00145 3.14377 A29 3.14392 0.00449 0.00465 0.00000 0.00442 3.14834 A30 3.14288 0.00271 0.00257 0.00000 0.00245 3.14533 A31 3.14143 -0.00008 -0.00032 0.00000 -0.00032 3.14111 A32 3.14175 0.00008 0.00032 0.00000 0.00032 3.14208 A33 3.13840 -0.00349 -0.00639 0.00000 -0.00666 3.13174 A34 3.14335 0.00210 0.00352 0.00000 0.00366 3.14701 D1 -2.61901 -0.00097 -0.00202 0.00000 -0.00210 -2.62111 D2 -0.52480 -0.00213 -0.00240 0.00000 -0.00253 -0.52733 D3 1.57332 0.00327 0.00505 0.00000 0.00521 1.57853 D4 2.09692 0.00437 0.00505 0.00000 0.00507 2.10199 D5 -2.09206 0.00321 0.00468 0.00000 0.00464 -2.08742 D6 0.00606 0.00860 0.01213 0.00000 0.01238 0.01844 D7 -1.04913 -0.00197 -0.00387 0.00000 -0.00403 -1.05316 D8 1.04508 -0.00313 -0.00424 0.00000 -0.00446 1.04062 D9 -3.13999 0.00226 0.00321 0.00000 0.00328 -3.13671 D10 0.52291 0.00072 -0.00138 0.00000 -0.00175 0.52116 D11 2.61712 -0.00044 -0.00175 0.00000 -0.00218 2.61494 D12 -1.56795 0.00496 0.00570 0.00000 0.00556 -1.56239 D13 2.61901 0.00097 0.00202 0.00000 0.00210 2.62111 D14 0.52480 0.00213 0.00240 0.00000 0.00253 0.52733 D15 -1.57332 -0.00327 -0.00505 0.00000 -0.00521 -1.57853 D16 -2.09692 -0.00437 -0.00505 0.00000 -0.00507 -2.10199 D17 2.09206 -0.00321 -0.00468 0.00000 -0.00464 2.08742 D18 -0.00606 -0.00860 -0.01213 0.00000 -0.01238 -0.01844 D19 1.04913 0.00197 0.00387 0.00000 0.00403 1.05316 D20 -1.04508 0.00313 0.00424 0.00000 0.00446 -1.04062 D21 3.13999 -0.00226 -0.00321 0.00000 -0.00328 3.13671 D22 -0.52291 -0.00072 0.00138 0.00000 0.00175 -0.52116 D23 -2.61712 0.00044 0.00175 0.00000 0.00218 -2.61494 D24 1.56795 -0.00496 -0.00570 0.00000 -0.00556 1.56239 D25 -0.37708 0.01432 0.01720 0.00000 0.01667 -0.36041 D26 -2.48310 -0.01144 -0.00605 0.00000 -0.00587 -2.48897 D27 1.72915 0.03860 0.04088 0.00000 0.03993 1.76908 D28 0.37708 -0.01432 -0.01720 0.00000 -0.01667 0.36041 D29 2.48310 0.01144 0.00605 0.00000 0.00587 2.48897 D30 -1.72915 -0.03860 -0.04088 0.00000 -0.03993 -1.76908 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.420589 0.002500 NO RMS Force 0.071204 0.001667 NO Maximum Displacement 0.253295 0.010000 NO RMS Displacement 0.084322 0.006667 NO Predicted change in Energy=-2.429645D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.003221 -0.144805 0.001608 2 6 0 2.068284 -0.099563 0.001857 3 6 0 0.048463 1.920258 0.001857 4 6 0 0.024251 -0.123775 2.071424 5 6 0 0.009090 -0.138936 -2.066161 6 15 0 0.109057 -2.548984 0.002857 7 15 0 -2.400957 -0.038970 0.002857 8 8 0 0.044549 -0.103478 3.248077 9 8 0 0.017056 -0.130970 -3.244758 10 8 0 3.245614 -0.071209 0.001562 11 8 0 0.076817 3.097588 0.001562 12 17 0 -3.205139 -1.759902 -1.002790 13 17 0 -3.117316 1.730270 -1.007419 14 17 0 -3.203081 -0.019329 1.998867 15 17 0 -1.611876 -3.353165 -1.002790 16 17 0 1.878297 -3.265342 -1.007419 17 17 0 0.128698 -3.351107 1.998867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.065558 0.000000 3 C 2.065558 2.856458 0.000000 4 C 2.070029 2.908911 2.908911 0.000000 5 C 2.067786 2.918652 2.918652 4.137641 0.000000 6 P 2.406507 3.136596 4.469652 3.188698 3.177918 7 P 2.406507 4.469652 3.136596 3.188698 3.177918 8 O 3.246995 3.825371 3.825371 1.177003 5.314475 9 O 3.246426 3.840447 3.840447 5.316192 1.178651 10 O 3.243228 1.177672 3.766659 3.829396 3.841244 11 O 3.243228 3.766659 1.177672 3.829396 3.841244 12 Cl 3.729736 5.619166 5.013863 4.749386 3.753606 13 Cl 3.777803 5.590830 3.328196 4.773489 3.793321 14 Cl 3.779572 5.637533 4.280489 3.229837 5.182356 15 Cl 3.729736 5.013863 5.619166 4.749386 3.753606 16 Cl 3.777803 3.328196 5.590830 4.773489 3.793321 17 Cl 3.779572 4.280489 5.637533 3.229837 5.182356 6 7 8 9 10 6 P 0.000000 7 P 3.549696 0.000000 8 O 4.064002 4.064002 0.000000 9 O 4.049970 4.049970 6.492952 0.000000 10 O 3.997170 5.646664 4.559356 4.578838 0.000000 11 O 5.646664 3.997170 4.559356 4.578838 4.481356 12 Cl 3.552164 2.149335 5.601258 4.249986 6.743339 13 Cl 5.453637 2.159639 5.609747 4.277171 6.689563 14 Cl 4.620981 2.151243 3.480618 6.154458 6.751118 15 Cl 2.149335 3.552164 5.601258 4.249986 5.947703 16 Cl 2.159639 5.453637 5.609747 4.277171 3.618022 17 Cl 2.151243 4.620981 3.480618 6.154458 4.945921 11 12 13 14 15 11 O 0.000000 12 Cl 5.947703 0.000000 13 Cl 3.618022 3.491281 0.000000 14 Cl 4.945921 3.469805 3.479398 0.000000 15 Cl 6.743339 2.253214 5.301669 4.759869 0.000000 16 Cl 6.689563 5.301669 7.064863 6.737564 3.491281 17 Cl 6.751118 4.759869 6.737564 4.711847 3.469805 16 17 16 Cl 0.000000 17 Cl 3.479398 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.923706 0.005036 0.000000 2 6 0 2.415909 0.009931 1.428229 3 6 0 2.415909 0.009931 -1.428229 4 6 0 0.947003 2.074934 0.000000 5 6 0 0.938444 -2.062698 0.000000 6 15 0 -0.701464 0.001225 1.774848 7 15 0 -0.701464 0.001225 -1.774848 8 8 0 0.972044 3.251671 0.000000 9 8 0 0.953378 -3.241254 0.000000 10 8 0 3.268453 0.012290 2.240678 11 8 0 3.268453 0.012290 -2.240678 12 17 0 -2.483850 -1.009976 -1.126607 13 17 0 0.046178 -1.006728 -3.532432 14 17 0 -1.260974 1.995503 -2.355923 15 17 0 -2.483850 -1.009976 1.126607 16 17 0 0.046178 -1.006728 3.532432 17 17 0 -1.260974 1.995503 2.355923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2464998 0.1932655 0.1716665 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1026.4673488853 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102892. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.267205108 A.U. after 15 cycles Convg = 0.6413D-08 -V/T = 2.2320 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.034572914 0.034572921 0.000302734 2 6 -0.039244006 -0.003224096 0.000319341 3 6 -0.003224088 -0.039244007 0.000319341 4 6 0.000245800 0.000245800 -0.030642701 5 6 -0.001444593 -0.001444594 0.031149856 6 15 -0.001177248 0.096430880 -0.000811511 7 15 0.096430880 -0.001177229 -0.000811511 8 8 0.002197052 0.002197052 0.039220370 9 8 0.001365047 0.001365047 -0.038807876 10 8 0.039926149 0.002941353 0.000103467 11 8 0.002941346 0.039926150 0.000103467 12 17 -0.191872587 0.077292555 -0.038778550 13 17 -0.041402204 0.069692365 -0.038998798 14 17 -0.048535516 0.002236080 0.077554859 15 17 0.077292593 -0.191872572 -0.038778550 16 17 0.069692373 -0.041402190 -0.038998798 17 17 0.002236089 -0.048535516 0.077554859 ------------------------------------------------------------------- Cartesian Forces: Max 0.191872587 RMS 0.054913764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.201038124 RMS 0.035951925 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68386. Iteration 1 RMS(Cart)= 0.10835930 RMS(Int)= 0.05725782 Iteration 2 RMS(Cart)= 0.02845261 RMS(Int)= 0.03250740 Iteration 3 RMS(Cart)= 0.02143732 RMS(Int)= 0.00961423 Iteration 4 RMS(Cart)= 0.00888663 RMS(Int)= 0.00105793 Iteration 5 RMS(Cart)= 0.00002806 RMS(Int)= 0.00105774 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105774 ClnCor: largest displacement from symmetrization is 1.79D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90334 0.00068 0.01182 0.00000 0.01195 3.91528 R2 3.90334 0.00068 0.01182 0.00000 0.01195 3.91528 R3 3.91179 0.00863 0.02128 0.00000 0.02128 3.93306 R4 3.90755 0.00765 0.01652 0.00000 0.01652 3.92407 R5 4.54764 0.04344 0.14089 0.00000 0.13996 4.68760 R6 4.54764 0.04344 0.14089 0.00000 0.13996 4.68760 R7 2.22548 0.03999 0.13210 0.00000 0.13210 2.35758 R8 2.22548 0.03999 0.13210 0.00000 0.13210 2.35758 R9 2.22421 0.03929 0.13068 0.00000 0.13068 2.35490 R10 2.22733 0.03882 0.13418 0.00000 0.13418 2.36151 R11 4.06166 0.08868 0.23203 0.00000 0.23237 4.29403 R12 4.08113 0.08907 0.25374 0.00000 0.25343 4.33456 R13 4.06526 0.09007 0.23599 0.00000 0.23598 4.30124 R14 4.06166 0.08868 0.23203 0.00000 0.23237 4.29403 R15 4.08113 0.08907 0.25374 0.00000 0.25343 4.33456 R16 4.06526 0.09007 0.23599 0.00000 0.23598 4.30124 R17 4.25796 0.20104 0.71703 0.00000 0.71822 4.97617 A1 1.52699 -0.00538 -0.04890 0.00000 -0.04756 1.47943 A2 1.56030 -0.00237 -0.01176 0.00000 -0.01165 1.54864 A3 1.56802 -0.00050 -0.00314 0.00000 -0.00325 1.56477 A4 1.54871 -0.00217 -0.02455 0.00000 -0.02335 1.52535 A5 1.56030 -0.00237 -0.01176 0.00000 -0.01165 1.54864 A6 1.56802 -0.00050 -0.00314 0.00000 -0.00325 1.56477 A7 1.54871 -0.00217 -0.02455 0.00000 -0.02335 1.52535 A8 1.57998 0.00267 0.01021 0.00000 0.00960 1.58958 A9 1.57998 0.00267 0.01021 0.00000 0.00960 1.58958 A10 1.57403 -0.00008 0.00340 0.00000 0.00240 1.57642 A11 1.57403 -0.00008 0.00340 0.00000 0.00240 1.57642 A12 1.65878 0.00972 0.09799 0.00000 0.09427 1.75305 A13 1.91594 0.01792 0.00567 0.00000 0.00416 1.92010 A14 1.94676 0.01758 0.04036 0.00000 0.03938 1.98614 A15 1.95345 0.02036 0.04816 0.00000 0.04846 2.00192 A16 1.88910 -0.01955 -0.02407 0.00000 -0.02340 1.86570 A17 1.87751 -0.02137 -0.03726 0.00000 -0.03739 1.84012 A18 1.87851 -0.01819 -0.03662 0.00000 -0.03942 1.83910 A19 1.91594 0.01792 0.00567 0.00000 0.00416 1.92010 A20 1.94676 0.01758 0.04036 0.00000 0.03938 1.98614 A21 1.95345 0.02036 0.04816 0.00000 0.04846 2.00192 A22 1.88910 -0.01955 -0.02407 0.00000 -0.02340 1.86570 A23 1.87751 -0.02137 -0.03726 0.00000 -0.03739 1.84012 A24 1.87851 -0.01819 -0.03662 0.00000 -0.03942 1.83910 A25 1.87717 -0.02074 -0.04687 0.00000 -0.04384 1.83333 A26 1.87717 -0.02074 -0.04687 0.00000 -0.04384 1.83333 A27 3.14377 0.00440 0.00245 0.00000 0.00248 3.14625 A28 3.14377 0.00440 0.00245 0.00000 0.00248 3.14625 A29 3.14834 0.00319 0.00744 0.00000 0.00675 3.15509 A30 3.14533 0.00235 0.00413 0.00000 0.00378 3.14911 A31 3.14111 0.00021 -0.00054 0.00000 -0.00054 3.14057 A32 3.14208 -0.00021 0.00054 0.00000 0.00054 3.14262 A33 3.13174 -0.00265 -0.01121 0.00000 -0.01196 3.11978 A34 3.14701 0.00195 0.00616 0.00000 0.00653 3.15354 D1 -2.62111 -0.00022 -0.00354 0.00000 -0.00374 -2.62485 D2 -0.52733 -0.00153 -0.00426 0.00000 -0.00463 -0.53195 D3 1.57853 0.00165 0.00877 0.00000 0.00922 1.58775 D4 2.10199 0.00224 0.00853 0.00000 0.00859 2.11058 D5 -2.08742 0.00092 0.00781 0.00000 0.00770 -2.07972 D6 0.01844 0.00410 0.02084 0.00000 0.02154 0.03999 D7 -1.05316 -0.00072 -0.00679 0.00000 -0.00718 -1.06034 D8 1.04062 -0.00204 -0.00751 0.00000 -0.00807 1.03255 D9 -3.13671 0.00114 0.00552 0.00000 0.00578 -3.13093 D10 0.52116 -0.00078 -0.00294 0.00000 -0.00395 0.51722 D11 2.61494 -0.00209 -0.00367 0.00000 -0.00484 2.61011 D12 -1.56239 0.00109 0.00936 0.00000 0.00901 -1.55338 D13 2.62111 0.00022 0.00354 0.00000 0.00374 2.62485 D14 0.52733 0.00153 0.00426 0.00000 0.00463 0.53195 D15 -1.57853 -0.00165 -0.00877 0.00000 -0.00922 -1.58775 D16 -2.10199 -0.00223 -0.00853 0.00000 -0.00859 -2.11058 D17 2.08742 -0.00092 -0.00781 0.00000 -0.00770 2.07972 D18 -0.01844 -0.00410 -0.02084 0.00000 -0.02154 -0.03999 D19 1.05316 0.00072 0.00679 0.00000 0.00718 1.06034 D20 -1.04062 0.00204 0.00751 0.00000 0.00807 -1.03255 D21 3.13671 -0.00115 -0.00552 0.00000 -0.00578 3.13093 D22 -0.52116 0.00078 0.00294 0.00000 0.00395 -0.51722 D23 -2.61494 0.00209 0.00367 0.00000 0.00484 -2.61011 D24 1.56239 -0.00109 -0.00936 0.00000 -0.00901 1.55338 D25 -0.36041 0.00498 0.02807 0.00000 0.02665 -0.33376 D26 -2.48897 -0.01525 -0.00988 0.00000 -0.00931 -2.49828 D27 1.76908 0.02724 0.06723 0.00000 0.06467 1.83375 D28 0.36041 -0.00498 -0.02807 0.00000 -0.02665 0.33376 D29 2.48897 0.01525 0.00988 0.00000 0.00931 2.49828 D30 -1.76908 -0.02724 -0.06723 0.00000 -0.06467 -1.83375 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.201038 0.002500 NO RMS Force 0.035952 0.001667 NO Maximum Displacement 0.433699 0.010000 NO RMS Displacement 0.141823 0.006667 NO Predicted change in Energy=-6.179036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013386 -0.161412 0.005241 2 6 0 2.056332 -0.066793 0.004559 3 6 0 0.081232 1.908306 0.004559 4 6 0 0.031402 -0.116624 2.085564 5 6 0 -0.002054 -0.150081 -2.071224 6 15 0 0.212346 -2.631692 0.006953 7 15 0 -2.483666 0.064319 0.006953 8 8 0 0.076957 -0.071069 3.330055 9 8 0 0.015200 -0.132827 -3.320641 10 8 0 3.302327 -0.004014 0.003144 11 8 0 0.144011 3.154301 0.003144 12 17 0 -3.427808 -1.713826 -1.046684 13 17 0 -3.241535 1.949445 -1.057575 14 17 0 -3.432585 0.116581 2.075172 15 17 0 -1.565799 -3.575835 -1.046684 16 17 0 2.097471 -3.389560 -1.057575 17 17 0 0.264608 -3.580611 2.075172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.071879 0.000000 3 C 2.071879 2.793212 0.000000 4 C 2.081287 2.904033 2.904033 0.000000 5 C 2.076527 2.924512 2.924512 4.157058 0.000000 6 P 2.480573 3.158955 4.541892 3.267863 3.243946 7 P 2.480573 4.541892 3.158955 3.267863 3.243946 8 O 3.327268 3.869996 3.869996 1.246157 5.402435 9 O 3.326128 3.902248 3.902248 5.406254 1.249655 10 O 3.319447 1.247577 3.745987 3.879189 3.904264 11 O 3.319447 3.745987 1.247577 3.879189 3.904264 12 Cl 3.895487 5.821823 5.151536 4.932359 3.902662 13 Cl 4.000780 5.767212 3.488639 4.985988 3.991206 14 Cl 4.006596 5.869350 4.454730 3.471843 5.388158 15 Cl 3.895487 5.151536 5.821823 4.932359 3.902662 16 Cl 4.000780 3.488639 5.767212 4.985988 3.991206 17 Cl 4.006596 4.454730 5.869350 3.471843 5.388158 6 7 8 9 10 6 P 0.000000 7 P 3.812736 0.000000 8 O 4.197395 4.197395 0.000000 9 O 4.166063 4.166063 6.651270 0.000000 10 O 4.056192 5.786398 4.634204 4.676468 0.000000 11 O 5.786398 4.056192 4.634204 4.676468 4.466533 12 Cl 3.899147 2.272302 5.842763 4.418681 7.022843 13 Cl 5.835180 2.293749 5.860560 4.479245 6.911097 14 Cl 5.011592 2.276116 3.731866 6.408137 7.047473 15 Cl 2.272302 3.899147 5.842763 4.418681 6.128515 16 Cl 2.293749 5.835180 5.860560 4.479245 3.746829 17 Cl 2.276116 5.011592 3.731866 6.408137 5.129627 11 12 13 14 15 11 O 0.000000 12 Cl 6.128515 0.000000 13 Cl 3.746829 3.668020 0.000000 14 Cl 5.129627 3.618895 3.634555 0.000000 15 Cl 7.022843 2.633278 5.773813 5.183127 0.000000 16 Cl 6.911097 5.773813 7.550494 7.258695 3.668020 17 Cl 7.047473 5.183127 7.258695 5.228620 3.618895 16 17 16 Cl 0.000000 17 Cl 3.634555 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.912679 0.010855 0.000000 2 6 0 2.443082 0.017444 1.396606 3 6 0 2.443082 0.017444 -1.396606 4 6 0 0.966134 2.091456 0.000000 5 6 0 0.938569 -2.065511 0.000000 6 15 0 -0.674447 0.005027 1.906368 7 15 0 -0.674447 0.005027 -1.906368 8 8 0 1.024646 3.336239 0.000000 9 8 0 0.968905 -3.314797 0.000000 10 8 0 3.368521 0.020426 2.233267 11 8 0 3.368521 0.020426 -2.233267 12 17 0 -2.594367 -1.057744 -1.316639 13 17 0 0.127693 -1.055703 -3.775247 14 17 0 -1.318297 2.070210 -2.614310 15 17 0 -2.594367 -1.057744 1.316639 16 17 0 0.127693 -1.055703 3.775247 17 17 0 -1.318297 2.070210 2.614310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2322125 0.1718422 0.1535897 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 988.6465839639 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102892. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.432470670 A.U. after 16 cycles Convg = 0.7599D-08 -V/T = 2.2352 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5126. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.035684469 0.035684476 0.003100953 2 6 0.091440292 -0.002481089 -0.000597535 3 6 -0.002481107 0.091440292 -0.000597535 4 6 0.001793187 0.001793187 0.101837335 5 6 -0.000993147 -0.000993147 -0.105250435 6 15 -0.005968033 0.047453474 -0.001037633 7 15 0.047453475 -0.005968024 -0.001037633 8 8 -0.002576879 -0.002576880 -0.097354361 9 8 -0.000422283 -0.000422283 0.100584522 10 8 -0.097003380 -0.002007492 0.000342863 11 8 -0.002007473 -0.097003380 0.000342863 12 17 -0.063699983 0.013605751 -0.016038997 13 17 -0.017005114 0.021830710 -0.011742173 14 17 -0.022774517 0.003124010 0.027614468 15 17 0.013605764 -0.063699980 -0.016038997 16 17 0.021830714 -0.017005109 -0.011742173 17 17 0.003124015 -0.022774516 0.027614468 ------------------------------------------------------------------- Cartesian Forces: Max 0.105250435 RMS 0.043645573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.100577162 RMS 0.025344363 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00699 0.03804 0.05454 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05457 Eigenvalues --- 0.05457 0.06003 0.06570 0.06636 0.07900 Eigenvalues --- 0.08340 0.08909 0.11618 0.13095 0.14052 Eigenvalues --- 0.14489 0.14598 0.15458 0.15471 0.15471 Eigenvalues --- 0.15482 0.17518 0.18159 0.18286 0.19428 Eigenvalues --- 0.23786 0.23895 0.24799 0.25000 0.25282 Eigenvalues --- 0.29965 0.30380 0.30384 0.30384 0.30387 Eigenvalues --- 0.35084 1.52371 1.62060 1.62060 1.62061 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.36599181D-02 EMin= 3.96594183D-03 Quartic linear search produced a step of 0.29814. Iteration 1 RMS(Cart)= 0.09230273 RMS(Int)= 0.00810739 Iteration 2 RMS(Cart)= 0.00657415 RMS(Int)= 0.00109218 Iteration 3 RMS(Cart)= 0.00002194 RMS(Int)= 0.00109208 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00109208 ClnCor: largest displacement from symmetrization is 7.84D-03 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91528 -0.00576 0.00356 -0.03101 -0.02676 3.88852 R2 3.91528 -0.00576 0.00356 -0.03101 -0.02676 3.88852 R3 3.93306 0.00444 0.00634 0.01756 0.02391 3.95697 R4 3.92407 0.00465 0.00492 0.01916 0.02408 3.94815 R5 4.68760 0.01838 0.04173 0.07235 0.11458 4.80219 R6 4.68760 0.01837 0.04173 0.07233 0.11458 4.80219 R7 2.35758 -0.09698 0.03939 -0.08015 -0.04076 2.31681 R8 2.35758 -0.09698 0.03939 -0.08015 -0.04076 2.31681 R9 2.35490 -0.09741 0.03896 -0.08034 -0.04140 2.31350 R10 2.36151 -0.10058 0.04000 -0.08268 -0.04269 2.31882 R11 4.29403 0.03690 0.06928 0.07834 0.14793 4.44196 R12 4.33456 0.02901 0.07556 0.05252 0.12676 4.46131 R13 4.30124 0.03466 0.07036 0.06951 0.13898 4.44022 R14 4.29403 0.03690 0.06928 0.07835 0.14793 4.44196 R15 4.33456 0.02901 0.07556 0.05252 0.12676 4.46131 R16 4.30124 0.03466 0.07036 0.06951 0.13898 4.44022 R17 4.97617 0.05255 0.21413 0.05407 0.26696 5.24314 A1 1.47943 0.01167 -0.01418 0.05001 0.03636 1.51579 A2 1.54864 0.00057 -0.00347 0.00634 0.00290 1.55155 A3 1.56477 0.00034 -0.00097 0.00241 0.00140 1.56617 A4 1.52535 0.00190 -0.00696 0.01144 0.00423 1.52959 A5 1.54864 0.00057 -0.00347 0.00637 0.00290 1.55155 A6 1.56477 0.00034 -0.00097 0.00243 0.00140 1.56617 A7 1.52535 0.00190 -0.00696 0.01144 0.00423 1.52959 A8 1.58958 0.00111 0.00286 0.00485 0.00782 1.59740 A9 1.58958 0.00112 0.00286 0.00489 0.00782 1.59740 A10 1.57642 -0.00155 0.00071 -0.01085 -0.01064 1.56579 A11 1.57642 -0.00155 0.00071 -0.01084 -0.01064 1.56579 A12 1.75305 -0.01547 0.02810 -0.07289 -0.04493 1.70812 A13 1.92010 0.01890 0.00124 0.06175 0.06124 1.98135 A14 1.98614 0.00765 0.01174 0.02847 0.03988 2.02602 A15 2.00192 0.01239 0.01445 0.04860 0.06276 2.06468 A16 1.86570 -0.01538 -0.00698 -0.05227 -0.06035 1.80534 A17 1.84012 -0.01621 -0.01115 -0.04935 -0.06310 1.77702 A18 1.83910 -0.01185 -0.01175 -0.05280 -0.06683 1.77226 A19 1.92010 0.01890 0.00124 0.06175 0.06124 1.98135 A20 1.98614 0.00765 0.01174 0.02847 0.03988 2.02602 A21 2.00192 0.01239 0.01445 0.04860 0.06276 2.06468 A22 1.86570 -0.01538 -0.00698 -0.05227 -0.06035 1.80534 A23 1.84012 -0.01621 -0.01115 -0.04935 -0.06310 1.77702 A24 1.83910 -0.01185 -0.01175 -0.05280 -0.06683 1.77226 A25 1.83333 -0.01083 -0.01307 -0.02437 -0.03568 1.79765 A26 1.83333 -0.01083 -0.01307 -0.02437 -0.03568 1.79765 A27 3.14625 0.00678 0.00074 0.05844 0.05937 3.20562 A28 3.14625 0.00678 0.00074 0.05844 0.05937 3.20562 A29 3.15509 0.00206 0.00201 0.01559 0.01504 3.17013 A30 3.14911 0.00205 0.00113 0.01638 0.01451 3.16363 A31 3.14057 0.00043 -0.00016 0.00367 0.00351 3.14408 A32 3.14262 -0.00043 0.00016 -0.00367 -0.00351 3.13911 A33 3.11978 -0.00191 -0.00357 -0.01669 -0.02308 3.09670 A34 3.15354 0.00190 0.00195 0.01649 0.02173 3.17527 D1 -2.62485 0.00077 -0.00112 0.00398 0.00295 -2.62190 D2 -0.53195 -0.00025 -0.00138 0.00042 -0.00098 -0.53294 D3 1.58775 -0.00029 0.00275 -0.00954 -0.00703 1.58072 D4 2.11058 0.00021 0.00256 -0.00237 0.00028 2.11086 D5 -2.07972 -0.00081 0.00230 -0.00594 -0.00365 -2.08337 D6 0.03999 -0.00085 0.00642 -0.01590 -0.00969 0.03029 D7 -1.06034 0.00119 -0.00214 0.00696 0.00482 -1.05552 D8 1.03255 0.00017 -0.00241 0.00339 0.00088 1.03343 D9 -3.13093 0.00013 0.00172 -0.00657 -0.00516 -3.13610 D10 0.51722 -0.00078 -0.00118 -0.00656 -0.00769 0.50952 D11 2.61011 -0.00180 -0.00144 -0.01013 -0.01163 2.59848 D12 -1.55338 -0.00184 0.00269 -0.02009 -0.01767 -1.57105 D13 2.62485 -0.00076 0.00112 -0.00398 -0.00295 2.62190 D14 0.53195 0.00025 0.00138 -0.00041 0.00098 0.53294 D15 -1.58775 0.00029 -0.00275 0.00955 0.00703 -1.58072 D16 -2.11058 -0.00021 -0.00256 0.00240 -0.00028 -2.11086 D17 2.07972 0.00081 -0.00230 0.00596 0.00365 2.08337 D18 -0.03999 0.00085 -0.00642 0.01592 0.00969 -0.03029 D19 1.06034 -0.00119 0.00214 -0.00697 -0.00482 1.05552 D20 -1.03255 -0.00017 0.00241 -0.00341 -0.00088 -1.03343 D21 3.13093 -0.00013 -0.00172 0.00655 0.00516 3.13610 D22 -0.51722 0.00078 0.00118 0.00656 0.00769 -0.50952 D23 -2.61011 0.00179 0.00144 0.01013 0.01163 -2.59848 D24 1.55338 0.00184 -0.00269 0.02009 0.01767 1.57105 D25 -0.33376 -0.00174 0.00795 -0.00890 -0.00133 -0.33508 D26 -2.49828 -0.01279 -0.00278 -0.04799 -0.04738 -2.54566 D27 1.83375 0.01409 0.01928 0.05493 0.06977 1.90352 D28 0.33376 0.00174 -0.00795 0.00891 0.00133 0.33508 D29 2.49828 0.01279 0.00278 0.04800 0.04738 2.54566 D30 -1.83375 -0.01409 -0.01928 -0.05492 -0.06977 -1.90352 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.100577 0.002500 NO RMS Force 0.025344 0.001667 NO Maximum Displacement 0.340192 0.010000 NO RMS Displacement 0.093921 0.006667 NO Predicted change in Energy=-3.779310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.043826 -0.104200 0.019154 2 6 0 2.100739 -0.047641 0.008508 3 6 0 0.100385 1.952713 0.008508 4 6 0 0.093608 -0.054418 2.111908 5 6 0 0.042714 -0.105313 -2.070118 6 15 0 0.218203 -2.639392 0.007680 7 15 0 -2.491366 0.070177 0.007680 8 8 0 0.160927 0.012900 3.332453 9 8 0 0.071521 -0.076506 -3.296507 10 8 0 3.321609 0.064396 0.004807 11 8 0 0.212421 3.173583 0.004807 12 17 0 -3.551246 -1.737372 -1.057527 13 17 0 -3.397035 1.957714 -1.083404 14 17 0 -3.612607 0.137075 2.071476 15 17 0 -1.589345 -3.699273 -1.057527 16 17 0 2.105741 -3.545061 -1.083404 17 17 0 0.285102 -3.760633 2.071476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057718 0.000000 3 C 2.057718 2.828928 0.000000 4 C 2.093938 2.907390 2.907390 0.000000 5 C 2.089272 2.925659 2.925659 4.182645 0.000000 6 P 2.541208 3.203298 4.593617 3.335474 3.281707 7 P 2.541208 4.593617 3.203298 3.335474 3.281707 8 O 3.317435 3.849045 3.849045 1.224252 5.405157 9 O 3.315892 3.878361 3.878361 5.408505 1.227065 10 O 3.282147 1.226005 3.733904 3.856680 3.883976 11 O 3.282147 3.733904 1.226005 3.856680 3.883976 12 Cl 4.092803 5.994711 5.299771 5.114941 4.074985 13 Cl 4.160126 5.953087 3.663911 5.142304 4.130564 14 Cl 4.199969 6.077193 4.619382 3.711379 5.529278 15 Cl 4.092803 5.299771 5.994711 5.114941 4.074985 16 Cl 4.160126 3.663911 5.953087 5.142304 4.130564 17 Cl 4.199969 4.619382 6.077193 3.711379 5.529278 6 7 8 9 10 6 P 0.000000 7 P 3.831909 0.000000 8 O 4.253475 4.253475 0.000000 9 O 4.184203 4.184203 6.630165 0.000000 10 O 4.116018 5.812979 4.589748 4.634825 0.000000 11 O 5.812979 4.116018 4.589748 4.634825 4.397055 12 Cl 4.019584 2.350584 6.009626 4.571208 7.184084 13 Cl 5.949269 2.360826 5.995097 4.589853 7.064633 14 Cl 5.161698 2.349662 3.980582 6.514112 7.236004 15 Cl 2.350584 4.019584 6.009626 4.571208 6.277836 16 Cl 2.360826 5.949269 5.995097 4.589853 3.961151 17 Cl 2.349662 5.161698 3.980582 6.514112 5.303050 11 12 13 14 15 11 O 0.000000 12 Cl 6.277836 0.000000 13 Cl 3.961151 3.698393 0.000000 14 Cl 5.303050 3.648010 3.648899 0.000000 15 Cl 7.184084 2.774548 5.938848 5.348067 0.000000 16 Cl 7.064633 5.938848 7.782100 7.497393 3.698393 17 Cl 7.236004 5.348067 7.497393 5.512192 3.648010 16 17 16 Cl 0.000000 17 Cl 3.648899 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.009129 0.010540 0.000000 2 6 0 2.503368 -0.016787 1.414464 3 6 0 2.503368 -0.016787 -1.414464 4 6 0 1.102886 2.102378 0.000000 5 6 0 0.984235 -2.078584 0.000000 6 15 0 -0.660243 0.017700 1.915955 7 15 0 -0.660243 0.017700 -1.915955 8 8 0 1.211707 3.321784 0.000000 9 8 0 1.011283 -3.305352 0.000000 10 8 0 3.445775 -0.031007 2.198527 11 8 0 3.445775 -0.031007 -2.198527 12 17 0 -2.699585 -1.024809 -1.387274 13 17 0 0.021821 -1.081066 -3.891050 14 17 0 -1.382693 2.089689 -2.756096 15 17 0 -2.699585 -1.024809 1.387274 16 17 0 0.021821 -1.081066 3.891050 17 17 0 -1.382693 2.089689 2.756096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2213496 0.1645353 0.1435267 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 973.2189076401 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5070. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102892. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.489232271 A.U. after 16 cycles Convg = 0.5166D-08 -V/T = 2.2361 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5070. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.009674697 0.009674699 0.001729296 2 6 0.057835490 0.005516912 -0.000412659 3 6 0.005516900 0.057835491 -0.000412659 4 6 0.003103931 0.003103931 0.063556241 5 6 0.001311292 0.001311292 -0.067832117 6 15 -0.006287709 0.023363528 -0.001044853 7 15 0.023363529 -0.006287705 -0.001044853 8 8 -0.003431601 -0.003431601 -0.061541501 9 8 -0.001362996 -0.001362996 0.065324823 10 8 -0.060381978 -0.005791913 0.000194577 11 8 -0.005791901 -0.060381979 0.000194577 12 17 -0.034327093 0.018219577 -0.004747688 13 17 -0.006735136 0.006797991 -0.003774768 14 17 -0.009128085 0.001623083 0.009167020 15 17 0.018219583 -0.034327089 -0.004747688 16 17 0.006797992 -0.006735135 -0.003774768 17 17 0.001623085 -0.009128085 0.009167020 ------------------------------------------------------------------- Cartesian Forces: Max 0.067832117 RMS 0.026507845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.065352990 RMS 0.014887529 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.68D-02 DEPred=-3.78D-02 R= 1.50D+00 SS= 1.41D+00 RLast= 5.43D-01 DXNew= 8.4853D-01 1.6287D+00 Trust test= 1.50D+00 RLast= 5.43D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00678 0.03502 0.05361 0.05454 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05457 0.05574 0.05874 0.05907 0.07951 Eigenvalues --- 0.08164 0.09158 0.11271 0.12648 0.13217 Eigenvalues --- 0.13982 0.14438 0.14986 0.15471 0.15471 Eigenvalues --- 0.15483 0.15610 0.18298 0.19138 0.19996 Eigenvalues --- 0.20082 0.23848 0.24847 0.25000 0.25327 Eigenvalues --- 0.29980 0.30374 0.30384 0.30384 0.30443 Eigenvalues --- 0.36708 1.26655 1.62060 1.62060 1.62071 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.23616353D-03 EMin= 3.94705026D-03 Quartic linear search produced a step of 1.10607. Iteration 1 RMS(Cart)= 0.09165771 RMS(Int)= 0.01945473 Iteration 2 RMS(Cart)= 0.01693358 RMS(Int)= 0.00239066 Iteration 3 RMS(Cart)= 0.00010054 RMS(Int)= 0.00238959 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00238959 ClnCor: largest displacement from symmetrization is 2.42D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88852 -0.00255 -0.02960 -0.00143 -0.03299 3.85554 R2 3.88852 -0.00255 -0.02960 -0.00143 -0.03299 3.85554 R3 3.95697 0.00200 0.02644 0.00432 0.03076 3.98773 R4 3.94815 0.00251 0.02664 0.00937 0.03601 3.98416 R5 4.80219 0.00275 0.12674 -0.05314 0.07132 4.87351 R6 4.80219 0.00275 0.12674 -0.05311 0.07132 4.87351 R7 2.31681 -0.06066 -0.04509 -0.01670 -0.06179 2.25502 R8 2.31681 -0.06066 -0.04509 -0.01670 -0.06179 2.25502 R9 2.31350 -0.06173 -0.04579 -0.01786 -0.06382 2.24968 R10 2.31882 -0.06535 -0.04722 -0.02055 -0.06784 2.25098 R11 4.44196 0.01120 0.16362 -0.01983 0.14430 4.58626 R12 4.46131 0.00976 0.14020 -0.00561 0.13903 4.60034 R13 4.44022 0.01245 0.15372 -0.00504 0.15006 4.59028 R14 4.44196 0.01120 0.16362 -0.01983 0.14430 4.58626 R15 4.46131 0.00976 0.14020 -0.00561 0.13903 4.60034 R16 4.44022 0.01245 0.15372 -0.00504 0.15006 4.59028 R17 5.24314 0.03371 0.29528 0.07568 0.37441 5.61755 A1 1.51579 0.00316 0.04022 -0.01618 0.02231 1.53810 A2 1.55155 0.00044 0.00321 0.00173 0.00481 1.55636 A3 1.56617 -0.00018 0.00155 -0.00504 -0.00343 1.56274 A4 1.52959 0.00179 0.00468 0.00825 0.01341 1.54300 A5 1.55155 0.00044 0.00321 0.00170 0.00481 1.55636 A6 1.56617 -0.00018 0.00155 -0.00507 -0.00343 1.56274 A7 1.52959 0.00179 0.00468 0.00825 0.01341 1.54300 A8 1.59740 0.00016 0.00865 -0.00356 0.00541 1.60281 A9 1.59740 0.00016 0.00865 -0.00364 0.00541 1.60281 A10 1.56579 -0.00028 -0.01177 0.00645 -0.00586 1.55992 A11 1.56579 -0.00028 -0.01177 0.00647 -0.00586 1.55992 A12 1.70812 -0.00675 -0.04969 -0.00028 -0.04939 1.65873 A13 1.98135 0.00995 0.06774 0.02097 0.08628 2.06763 A14 2.02602 0.00265 0.04411 -0.00643 0.03862 2.06465 A15 2.06468 0.00454 0.06942 -0.00022 0.06974 2.13443 A16 1.80534 -0.00779 -0.06675 -0.00928 -0.08018 1.72516 A17 1.77702 -0.00787 -0.06980 0.00332 -0.07395 1.70307 A18 1.77226 -0.00508 -0.07392 -0.01087 -0.09043 1.68184 A19 1.98135 0.00995 0.06774 0.02097 0.08628 2.06763 A20 2.02602 0.00265 0.04411 -0.00643 0.03862 2.06465 A21 2.06468 0.00454 0.06942 -0.00022 0.06974 2.13443 A22 1.80534 -0.00779 -0.06675 -0.00928 -0.08018 1.72516 A23 1.77702 -0.00787 -0.06980 0.00332 -0.07395 1.70307 A24 1.77226 -0.00508 -0.07392 -0.01087 -0.09043 1.68184 A25 1.79765 -0.00646 -0.03946 -0.01707 -0.05475 1.74291 A26 1.79765 -0.00646 -0.03946 -0.01707 -0.05475 1.74291 A27 3.20562 -0.00058 0.06567 -0.10028 -0.03514 3.17048 A28 3.20562 -0.00058 0.06567 -0.10028 -0.03514 3.17048 A29 3.17013 -0.00008 0.01664 -0.02824 -0.00203 3.16810 A30 3.16363 0.00036 0.01605 -0.01383 0.00801 3.17164 A31 3.14408 0.00002 0.00388 -0.00456 -0.00066 3.14342 A32 3.13911 -0.00002 -0.00388 0.00456 0.00066 3.13977 A33 3.09670 0.00007 -0.02553 0.01990 0.00539 3.10209 A34 3.17527 0.00033 0.02404 -0.00728 0.01022 3.18549 D1 -2.62190 0.00066 0.00326 -0.01074 -0.00632 -2.62822 D2 -0.53294 0.00022 -0.00109 -0.01136 -0.01180 -0.54474 D3 1.58072 -0.00061 -0.00778 -0.03323 -0.04358 1.53714 D4 2.11086 0.00017 0.00031 -0.01285 -0.01135 2.09951 D5 -2.08337 -0.00027 -0.00403 -0.01346 -0.01683 -2.10020 D6 0.03029 -0.00109 -0.01072 -0.03533 -0.04861 -0.01832 D7 -1.05552 0.00048 0.00533 -0.01610 -0.00966 -1.06519 D8 1.03343 0.00004 0.00098 -0.01671 -0.01514 1.01830 D9 -3.13610 -0.00078 -0.00571 -0.03858 -0.04692 3.10017 D10 0.50952 0.00020 -0.00851 -0.00867 -0.01579 0.49374 D11 2.59848 -0.00024 -0.01286 -0.00928 -0.02126 2.57722 D12 -1.57105 -0.00107 -0.01955 -0.03115 -0.05304 -1.62409 D13 2.62190 -0.00066 -0.00326 0.01071 0.00632 2.62822 D14 0.53294 -0.00022 0.00109 0.01133 0.01180 0.54474 D15 -1.58072 0.00061 0.00778 0.03319 0.04358 -1.53714 D16 -2.11086 -0.00017 -0.00031 0.01279 0.01135 -2.09951 D17 2.08337 0.00027 0.00403 0.01341 0.01683 2.10020 D18 -0.03029 0.00109 0.01072 0.03527 0.04861 0.01832 D19 1.05552 -0.00048 -0.00533 0.01609 0.00966 1.06519 D20 -1.03343 -0.00004 -0.00098 0.01671 0.01514 -1.01830 D21 3.13610 0.00078 0.00571 0.03857 0.04692 -3.10017 D22 -0.50952 -0.00020 0.00851 0.00868 0.01579 -0.49374 D23 -2.59848 0.00025 0.01286 0.00930 0.02126 -2.57722 D24 1.57105 0.00107 0.01955 0.03116 0.05304 1.62409 D25 -0.33508 -0.00095 -0.00147 0.00671 0.00422 -0.33086 D26 -2.54566 -0.00486 -0.05241 0.00844 -0.03764 -2.58330 D27 1.90352 0.00513 0.07717 0.02162 0.09134 1.99485 D28 0.33508 0.00095 0.00147 -0.00673 -0.00422 0.33086 D29 2.54566 0.00486 0.05241 -0.00846 0.03764 2.58330 D30 -1.90352 -0.00513 -0.07717 -0.02164 -0.09134 -1.99485 D31 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.065353 0.002500 NO RMS Force 0.014888 0.001667 NO Maximum Displacement 0.326527 0.010000 NO RMS Displacement 0.094966 0.006667 NO Predicted change in Energy=-1.752741D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.104847 -0.043179 0.034672 2 6 0 2.144763 -0.009903 0.017182 3 6 0 0.138123 1.996737 0.017182 4 6 0 0.152616 0.004590 2.143808 5 6 0 0.103784 -0.044242 -2.073656 6 15 0 0.218343 -2.619491 0.007873 7 15 0 -2.471465 0.070316 0.007873 8 8 0 0.213057 0.065031 3.331216 9 8 0 0.141226 -0.006800 -3.263646 10 8 0 3.336824 0.043997 0.008999 11 8 0 0.192023 3.188798 0.008999 12 17 0 -3.698524 -1.744551 -1.036461 13 17 0 -3.532269 1.942824 -1.129974 14 17 0 -3.785397 0.214390 2.045817 15 17 0 -1.596524 -3.846551 -1.036461 16 17 0 2.090851 -3.680295 -1.129974 17 17 0 0.362417 -3.933423 2.045817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.040263 0.000000 3 C 2.040263 2.837818 0.000000 4 C 2.110217 2.914000 2.914000 0.000000 5 C 2.108329 2.922051 2.922051 4.218029 0.000000 6 P 2.578949 3.243629 4.616934 3.384130 3.313275 7 P 2.578949 4.616934 3.243629 3.384130 3.313275 8 O 3.300094 3.836655 3.836655 1.190481 5.407080 9 O 3.298719 3.844217 3.844217 5.407478 1.191167 10 O 3.233255 1.193307 3.747659 3.833815 3.846789 11 O 3.233255 3.747659 1.193307 3.833815 3.846789 12 Cl 4.302049 6.185724 5.461434 5.291964 4.292362 13 Cl 4.304558 6.112103 3.845862 5.296487 4.249688 14 Cl 4.386917 6.271560 4.762996 3.944815 5.671215 15 Cl 4.302049 5.461434 6.185724 5.291964 4.292362 16 Cl 4.304558 3.845862 6.112103 5.296487 4.249688 17 Cl 4.386917 4.762996 6.271560 3.944815 5.671215 6 7 8 9 10 6 P 0.000000 7 P 3.803962 0.000000 8 O 4.272153 4.272153 0.000000 9 O 4.187474 4.187474 6.595644 0.000000 10 O 4.101109 5.808348 4.560206 4.574345 0.000000 11 O 5.808348 4.101109 4.560206 4.574345 4.447420 12 Cl 4.147048 2.426943 6.136095 4.766951 7.334031 13 Cl 6.014691 2.434396 6.120113 4.674201 7.217149 14 Cl 5.311688 2.429072 4.202641 6.607397 7.409703 15 Cl 2.426943 4.147048 6.136095 4.766951 6.369244 16 Cl 2.434396 6.014691 6.120113 4.674201 4.089017 17 Cl 2.429072 5.311688 4.202641 6.607397 5.368016 11 12 13 14 15 11 O 0.000000 12 Cl 6.369244 0.000000 13 Cl 4.089017 3.692305 0.000000 14 Cl 5.368016 3.653140 3.624528 0.000000 15 Cl 7.334031 2.972677 6.105138 5.548229 0.000000 16 Cl 7.217149 6.105138 7.952292 7.732044 3.692305 17 Cl 7.409703 5.548229 7.732044 5.865894 3.653140 16 17 16 Cl 0.000000 17 Cl 3.624528 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.106886 0.013952 0.000000 2 6 0 2.572063 -0.037297 1.418909 3 6 0 2.572063 -0.037297 -1.418909 4 6 0 1.223001 2.120972 0.000000 5 6 0 1.056825 -2.093782 0.000000 6 15 0 -0.634743 0.027269 1.901981 7 15 0 -0.634743 0.027269 -1.901981 8 8 0 1.335803 3.306096 0.000000 9 8 0 1.082355 -3.284676 0.000000 10 8 0 3.452668 -0.065770 2.223710 11 8 0 3.452668 -0.065770 -2.223710 12 17 0 -2.809192 -0.967248 -1.486338 13 17 0 -0.087141 -1.123495 -3.976146 14 17 0 -1.414802 2.083724 -2.932947 15 17 0 -2.809192 -0.967248 1.486338 16 17 0 -0.087141 -1.123495 3.976146 17 17 0 -1.414802 2.083724 2.932947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134533 0.1577328 0.1348232 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 961.7170094096 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5031. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103768. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.512113259 A.U. after 16 cycles Convg = 0.3723D-08 -V/T = 2.2365 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5031. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 -0.007413367 -0.007413368 0.000031856 2 6 -0.000491516 -0.000928491 -0.000049274 3 6 -0.000928491 -0.000491516 -0.000049274 4 6 -0.000243669 -0.000243669 -0.005098679 5 6 0.000584397 0.000584397 0.004157491 6 15 -0.003917067 -0.003903613 -0.001281920 7 15 -0.003903612 -0.003917067 -0.001281920 8 8 0.000007408 0.000007408 0.004547209 9 8 -0.000116501 -0.000116501 -0.003696379 10 8 0.004467598 0.000566848 -0.000089127 11 8 0.000566847 0.004467599 -0.000089127 12 17 -0.010153040 0.018722864 0.002573149 13 17 0.003471573 -0.004113238 0.002221647 14 17 0.003375380 0.000084433 -0.003345224 15 17 0.018722866 -0.010153036 0.002573149 16 17 -0.004113239 0.003471572 0.002221647 17 17 0.000084432 0.003375380 -0.003345224 ------------------------------------------------------------------- Cartesian Forces: Max 0.018722866 RMS 0.005104983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017962084 RMS 0.003082828 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.29D-02 DEPred=-1.75D-02 R= 1.31D+00 SS= 1.41D+00 RLast= 6.46D-01 DXNew= 1.4270D+00 1.9388D+00 Trust test= 1.31D+00 RLast= 6.46D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00644 0.03130 0.04515 0.05024 Eigenvalues --- 0.05162 0.05455 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05457 0.05460 0.05682 0.07560 Eigenvalues --- 0.08456 0.09063 0.09516 0.10856 0.13401 Eigenvalues --- 0.13838 0.14408 0.15024 0.15471 0.15471 Eigenvalues --- 0.15489 0.15632 0.19231 0.20077 0.20736 Eigenvalues --- 0.20878 0.23839 0.24839 0.25000 0.25309 Eigenvalues --- 0.29999 0.30372 0.30384 0.30384 0.30452 Eigenvalues --- 0.38466 1.36023 1.62060 1.62060 1.62071 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.56769099D-03 EMin= 3.85698867D-03 Quartic linear search produced a step of -0.01517. Iteration 1 RMS(Cart)= 0.01872986 RMS(Int)= 0.00015709 Iteration 2 RMS(Cart)= 0.00016807 RMS(Int)= 0.00005466 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005466 ClnCor: largest displacement from symmetrization is 4.88D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85554 0.00397 0.00050 0.02190 0.02194 3.87748 R2 3.85554 0.00397 0.00050 0.02190 0.02194 3.87748 R3 3.98773 -0.00056 -0.00047 -0.00113 -0.00160 3.98613 R4 3.98416 -0.00046 -0.00055 -0.00033 -0.00088 3.98329 R5 4.87351 -0.00558 -0.00108 -0.02978 -0.03134 4.84217 R6 4.87351 -0.00557 -0.00108 -0.02976 -0.03134 4.84217 R7 2.25502 0.00449 0.00094 0.00183 0.00277 2.25779 R8 2.25502 0.00449 0.00094 0.00183 0.00277 2.25779 R9 2.24968 0.00454 0.00097 0.00172 0.00268 2.25236 R10 2.25098 0.00368 0.00103 0.00110 0.00212 2.25310 R11 4.58626 -0.00690 -0.00219 -0.00692 -0.00905 4.57721 R12 4.60034 -0.00571 -0.00211 -0.00403 -0.00521 4.59514 R13 4.59028 -0.00463 -0.00228 0.00010 -0.00167 4.58861 R14 4.58626 -0.00690 -0.00219 -0.00692 -0.00905 4.57721 R15 4.60034 -0.00571 -0.00211 -0.00403 -0.00521 4.59514 R16 4.59028 -0.00463 -0.00228 0.00010 -0.00167 4.58861 R17 5.61755 0.01796 -0.00568 0.07768 0.07283 5.69037 A1 1.53810 0.00066 -0.00034 0.00624 0.00560 1.54370 A2 1.55636 0.00023 -0.00007 0.00173 0.00164 1.55800 A3 1.56274 -0.00022 0.00005 -0.00090 -0.00085 1.56189 A4 1.54300 -0.00016 -0.00020 0.00118 0.00120 1.54419 A5 1.55636 0.00023 -0.00007 0.00171 0.00164 1.55800 A6 1.56274 -0.00022 0.00005 -0.00091 -0.00085 1.56189 A7 1.54300 -0.00016 -0.00020 0.00118 0.00120 1.54419 A8 1.60281 -0.00050 -0.00008 -0.00383 -0.00395 1.59886 A9 1.60281 -0.00051 -0.00008 -0.00384 -0.00395 1.59886 A10 1.55992 0.00050 0.00009 0.00324 0.00335 1.56328 A11 1.55992 0.00050 0.00009 0.00322 0.00335 1.56328 A12 1.65873 -0.00034 0.00075 -0.00852 -0.00790 1.65083 A13 2.06763 0.00285 -0.00131 0.01952 0.01851 2.08614 A14 2.06465 -0.00258 -0.00059 -0.01361 -0.01411 2.05053 A15 2.13443 -0.00218 -0.00106 -0.00299 -0.00405 2.13038 A16 1.72516 -0.00019 0.00122 -0.00663 -0.00554 1.71962 A17 1.70307 0.00028 0.00112 0.00525 0.00620 1.70927 A18 1.68184 0.00232 0.00137 -0.00319 -0.00224 1.67960 A19 2.06763 0.00285 -0.00131 0.01952 0.01851 2.08614 A20 2.06465 -0.00258 -0.00059 -0.01361 -0.01411 2.05053 A21 2.13443 -0.00218 -0.00106 -0.00298 -0.00405 2.13038 A22 1.72516 -0.00019 0.00122 -0.00663 -0.00554 1.71962 A23 1.70307 0.00028 0.00112 0.00525 0.00620 1.70927 A24 1.68184 0.00232 0.00137 -0.00319 -0.00224 1.67960 A25 1.74291 -0.00276 0.00083 -0.01629 -0.01571 1.72720 A26 1.74291 -0.00276 0.00083 -0.01629 -0.01571 1.72720 A27 3.17048 0.00082 0.00053 0.01872 0.01913 3.18961 A28 3.17048 0.00082 0.00053 0.01872 0.01913 3.18961 A29 3.16810 -0.00047 0.00003 -0.00688 -0.00497 3.16314 A30 3.17164 -0.00048 -0.00012 -0.00653 -0.00491 3.16672 A31 3.14342 -0.00010 0.00001 -0.00140 -0.00139 3.14203 A32 3.13977 0.00010 -0.00001 0.00140 0.00139 3.14115 A33 3.10209 0.00041 -0.00008 0.00574 0.00788 3.10997 A34 3.18549 -0.00042 -0.00016 -0.00540 -0.00757 3.17792 D1 -2.62822 0.00045 0.00010 0.00329 0.00350 -2.62473 D2 -0.54474 0.00041 0.00018 -0.00099 -0.00080 -0.54554 D3 1.53714 -0.00081 0.00066 -0.02275 -0.02223 1.51490 D4 2.09951 0.00021 0.00017 0.00142 0.00171 2.10122 D5 -2.10020 0.00017 0.00026 -0.00287 -0.00258 -2.10278 D6 -0.01832 -0.00105 0.00074 -0.02462 -0.02402 -0.04234 D7 -1.06519 0.00022 0.00015 0.00230 0.00255 -1.06264 D8 1.01830 0.00018 0.00023 -0.00199 -0.00175 1.01655 D9 3.10017 -0.00104 0.00071 -0.02374 -0.02318 3.07699 D10 0.49374 0.00077 0.00024 0.00592 0.00627 0.50001 D11 2.57722 0.00073 0.00032 0.00163 0.00198 2.57920 D12 -1.62409 -0.00049 0.00080 -0.02012 -0.01946 -1.64355 D13 2.62822 -0.00045 -0.00010 -0.00329 -0.00350 2.62473 D14 0.54474 -0.00041 -0.00018 0.00100 0.00080 0.54554 D15 -1.53714 0.00081 -0.00066 0.02275 0.02223 -1.51490 D16 -2.09951 -0.00021 -0.00017 -0.00143 -0.00171 -2.10122 D17 2.10020 -0.00017 -0.00026 0.00285 0.00258 2.10278 D18 0.01832 0.00105 -0.00074 0.02461 0.02402 0.04234 D19 1.06519 -0.00022 -0.00015 -0.00228 -0.00255 1.06264 D20 -1.01830 -0.00018 -0.00023 0.00201 0.00175 -1.01655 D21 -3.10017 0.00104 -0.00071 0.02376 0.02318 -3.07699 D22 -0.49374 -0.00077 -0.00024 -0.00592 -0.00627 -0.50001 D23 -2.57722 -0.00073 -0.00032 -0.00163 -0.00198 -2.57920 D24 1.62409 0.00049 -0.00080 0.02012 0.01946 1.64355 D25 -0.33086 -0.00039 -0.00006 -0.00440 -0.00459 -0.33545 D26 -2.58330 0.00131 0.00057 0.00633 0.00667 -2.57663 D27 1.99485 -0.00108 -0.00139 0.00971 0.00877 2.00362 D28 0.33086 0.00039 0.00006 0.00440 0.00459 0.33545 D29 2.58330 -0.00131 -0.00057 -0.00633 -0.00667 2.57663 D30 -1.99485 0.00108 0.00139 -0.00971 -0.00877 -2.00362 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017962 0.002500 NO RMS Force 0.003083 0.001667 NO Maximum Displacement 0.062880 0.010000 NO RMS Displacement 0.018718 0.006667 NO Predicted change in Energy=-1.312462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.098301 -0.049725 0.032127 2 6 0 2.149941 -0.021976 0.018058 3 6 0 0.126050 2.001914 0.018058 4 6 0 0.139207 -0.008819 2.140705 5 6 0 0.102563 -0.045463 -2.075730 6 15 0 0.200931 -2.609917 0.007887 7 15 0 -2.461891 0.052905 0.007887 8 8 0 0.189383 0.041356 3.330490 9 8 0 0.136601 -0.011425 -3.267047 10 8 0 3.342428 0.051497 0.010807 11 8 0 0.199523 3.194401 0.010807 12 17 0 -3.718529 -1.737305 -1.032706 13 17 0 -3.498995 1.932552 -1.134137 14 17 0 -3.764018 0.233740 2.049421 15 17 0 -1.589278 -3.866556 -1.032706 16 17 0 2.080579 -3.647020 -1.134137 17 17 0 0.381767 -3.912044 2.049421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.051875 0.000000 3 C 2.051875 2.862213 0.000000 4 C 2.109372 2.923842 2.923842 0.000000 5 C 2.107865 2.928524 2.928524 4.216753 0.000000 6 P 2.562363 3.239781 4.612451 3.364288 3.305686 7 P 2.562363 4.612451 3.239781 3.364288 3.305686 8 O 3.300878 3.849676 3.849676 1.191899 5.407614 9 O 3.299618 3.852994 3.852994 5.407753 1.192289 10 O 3.245775 1.194770 3.761551 3.847171 3.854836 11 O 3.245775 3.761551 1.194770 3.847171 3.854836 12 Cl 4.306970 6.203660 5.465040 5.285862 4.307084 13 Cl 4.269676 6.087545 3.804381 5.265931 4.215490 14 Cl 4.366617 6.258333 4.731333 3.911820 5.660854 15 Cl 4.306970 5.465040 6.203660 5.285862 4.307084 16 Cl 4.269676 3.804381 6.087545 5.265931 4.215490 17 Cl 4.366617 4.731333 6.258333 3.911820 5.660854 6 7 8 9 10 6 P 0.000000 7 P 3.765800 0.000000 8 O 4.250773 4.250773 0.000000 9 O 4.181088 4.181088 6.597960 0.000000 10 O 4.117297 5.804320 4.578438 4.585369 0.000000 11 O 5.804320 4.117297 4.578438 4.585369 4.444738 12 Cl 4.148067 2.422153 6.121511 4.778385 7.358386 13 Cl 5.968895 2.431641 6.092097 4.641757 7.187094 14 Cl 5.289146 2.428187 4.160232 6.598467 7.395318 15 Cl 2.422153 4.148067 6.121511 4.778385 6.384495 16 Cl 2.431641 5.968895 6.092097 4.641757 4.072123 17 Cl 2.428187 5.289146 4.160232 6.598467 5.350806 11 12 13 14 15 11 O 0.000000 12 Cl 6.384495 0.000000 13 Cl 4.072123 3.677817 0.000000 14 Cl 5.350806 3.658769 3.618182 0.000000 15 Cl 7.358386 3.011216 6.106305 5.571483 0.000000 16 Cl 7.187094 6.106305 7.890708 7.704197 3.677817 17 Cl 7.395318 5.571483 7.704197 5.863025 3.658769 16 17 16 Cl 0.000000 17 Cl 3.618182 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.096212 0.010836 0.000000 2 6 0 2.565807 -0.038318 1.431107 3 6 0 2.565807 -0.038318 -1.431107 4 6 0 1.204366 2.117433 0.000000 5 6 0 1.051934 -2.096564 0.000000 6 15 0 -0.641631 0.028075 1.882900 7 15 0 -0.641631 0.028075 -1.882900 8 8 0 1.303698 3.305186 0.000000 9 8 0 1.071626 -3.288691 0.000000 10 8 0 3.460547 -0.066930 2.222369 11 8 0 3.460547 -0.066930 -2.222369 12 17 0 -2.820298 -0.960807 -1.505608 13 17 0 -0.073286 -1.127842 -3.945354 14 17 0 -1.385558 2.087948 -2.931512 15 17 0 -2.820298 -0.960807 1.505608 16 17 0 -0.073286 -1.127842 3.945354 17 17 0 -1.385558 2.087948 2.931512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2137558 0.1585298 0.1356240 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 962.3299538241 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103476. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.514368965 A.U. after 14 cycles Convg = 0.6497D-08 -V/T = 2.2366 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5024. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 -0.005080544 -0.005080545 0.000399070 2 6 0.000720899 0.001330704 -0.000101447 3 6 0.001330704 0.000720900 -0.000101447 4 6 -0.000108760 -0.000108760 -0.001482752 5 6 0.000329110 0.000329110 0.001307341 6 15 -0.002639465 -0.004297434 -0.001282969 7 15 -0.004297433 -0.002639466 -0.001282969 8 8 -0.000037815 -0.000037815 0.001225056 9 8 -0.000036349 -0.000036349 -0.001050073 10 8 0.000365929 -0.000555538 -0.000018251 11 8 -0.000555538 0.000365929 -0.000018251 12 17 -0.008753307 0.016639994 0.002598257 13 17 0.002874265 -0.003563578 0.001854788 14 17 0.003100762 -0.000288873 -0.003249699 15 17 0.016639996 -0.008753304 0.002598257 16 17 -0.003563579 0.002874264 0.001854788 17 17 -0.000288874 0.003100762 -0.003249699 ------------------------------------------------------------------- Cartesian Forces: Max 0.016639996 RMS 0.004265753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016111972 RMS 0.002524492 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.26D-03 DEPred=-1.31D-03 R= 1.72D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.4000D+00 3.7607D-01 Trust test= 1.72D+00 RLast= 1.25D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00636 0.02901 0.03106 0.04683 Eigenvalues --- 0.05231 0.05453 0.05456 0.05456 0.05456 Eigenvalues --- 0.05457 0.05457 0.05481 0.06631 0.06796 Eigenvalues --- 0.07496 0.08628 0.09546 0.10796 0.11026 Eigenvalues --- 0.13445 0.13813 0.14405 0.15471 0.15471 Eigenvalues --- 0.15484 0.16519 0.18539 0.19442 0.20155 Eigenvalues --- 0.20904 0.23797 0.23829 0.25000 0.25545 Eigenvalues --- 0.27010 0.29999 0.30384 0.30384 0.30444 Eigenvalues --- 0.30531 1.41298 1.62054 1.62060 1.62458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.02075434D-03 EMin= 3.81343241D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05446433 RMS(Int)= 0.00690871 Iteration 2 RMS(Cart)= 0.00665091 RMS(Int)= 0.00035807 Iteration 3 RMS(Cart)= 0.00001280 RMS(Int)= 0.00035795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035795 ClnCor: largest displacement from symmetrization is 6.53D-03 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87748 0.00110 0.04389 -0.00835 0.03612 3.91360 R2 3.87748 0.00110 0.04389 -0.00835 0.03612 3.91360 R3 3.98613 -0.00026 -0.00319 0.00135 -0.00184 3.98429 R4 3.98329 -0.00026 -0.00175 0.00077 -0.00098 3.98230 R5 4.84217 -0.00436 -0.06269 -0.03797 -0.10003 4.74214 R6 4.84217 -0.00436 -0.06269 -0.03799 -0.10003 4.74214 R7 2.25779 0.00033 0.00553 -0.00182 0.00371 2.26150 R8 2.25779 0.00033 0.00553 -0.00182 0.00371 2.26150 R9 2.25236 0.00122 0.00536 -0.00033 0.00502 2.25739 R10 2.25310 0.00105 0.00424 -0.00025 0.00398 2.25708 R11 4.57721 -0.00636 -0.01810 -0.02183 -0.03999 4.53722 R12 4.59514 -0.00485 -0.01041 -0.01152 -0.02303 4.57210 R13 4.58861 -0.00442 -0.00334 -0.01005 -0.01419 4.57442 R14 4.57721 -0.00636 -0.01810 -0.02183 -0.03999 4.53722 R15 4.59514 -0.00485 -0.01041 -0.01152 -0.02303 4.57210 R16 4.58861 -0.00442 -0.00334 -0.01005 -0.01419 4.57442 R17 5.69037 0.01611 0.14566 0.11681 0.26126 5.95163 A1 1.54370 -0.00121 0.01120 -0.01197 -0.00039 1.54331 A2 1.55800 0.00014 0.00327 0.00184 0.00514 1.56314 A3 1.56189 -0.00019 -0.00169 -0.00294 -0.00463 1.55726 A4 1.54419 0.00044 0.00239 0.00763 0.00974 1.55393 A5 1.55800 0.00014 0.00327 0.00186 0.00514 1.56314 A6 1.56189 -0.00020 -0.00169 -0.00292 -0.00463 1.55726 A7 1.54419 0.00044 0.00239 0.00763 0.00974 1.55393 A8 1.59886 -0.00029 -0.00790 0.00024 -0.00777 1.59109 A9 1.59886 -0.00029 -0.00790 0.00026 -0.00777 1.59109 A10 1.56328 0.00033 0.00671 0.00067 0.00749 1.57077 A11 1.56328 0.00033 0.00671 0.00070 0.00749 1.57077 A12 1.65083 0.00035 -0.01580 -0.00337 -0.01900 1.63183 A13 2.08614 0.00200 0.03702 0.01518 0.05199 2.13813 A14 2.05053 -0.00190 -0.02823 -0.00745 -0.03601 2.01452 A15 2.13038 -0.00189 -0.00810 -0.01038 -0.01994 2.11044 A16 1.71962 0.00002 -0.01108 -0.00111 -0.01095 1.70867 A17 1.70927 0.00028 0.01241 -0.00763 0.00466 1.71393 A18 1.67960 0.00196 -0.00448 0.01219 0.00723 1.68683 A19 2.08614 0.00200 0.03702 0.01518 0.05199 2.13813 A20 2.05053 -0.00190 -0.02823 -0.00746 -0.03601 2.01452 A21 2.13038 -0.00189 -0.00810 -0.01038 -0.01994 2.11044 A22 1.71962 0.00002 -0.01108 -0.00111 -0.01095 1.70867 A23 1.70927 0.00028 0.01241 -0.00763 0.00466 1.71393 A24 1.67960 0.00196 -0.00448 0.01219 0.00723 1.68683 A25 1.72720 -0.00215 -0.03141 -0.01956 -0.05083 1.67637 A26 1.72720 -0.00215 -0.03141 -0.01956 -0.05083 1.67637 A27 3.18961 -0.00130 0.03825 -0.07974 -0.04133 3.14828 A28 3.18961 -0.00130 0.03825 -0.07974 -0.04133 3.14828 A29 3.16314 -0.00019 -0.00993 0.00569 -0.00632 3.15681 A30 3.16672 -0.00014 -0.00983 0.00829 -0.00403 3.16269 A31 3.14203 -0.00001 -0.00277 0.00235 -0.00042 3.14161 A32 3.14115 0.00001 0.00277 -0.00235 0.00042 3.14157 A33 3.10997 0.00016 0.01576 -0.00340 0.00981 3.11978 A34 3.17792 -0.00012 -0.01513 0.00593 -0.00620 3.17172 D1 -2.62473 0.00022 0.00699 0.02583 0.03282 -2.59190 D2 -0.54554 0.00029 -0.00160 0.03104 0.02889 -0.51664 D3 1.51490 -0.00040 -0.04447 0.03236 -0.01170 1.50321 D4 2.10122 0.00007 0.00343 0.02377 0.02727 2.12849 D5 -2.10278 0.00013 -0.00517 0.02898 0.02334 -2.07944 D6 -0.04234 -0.00055 -0.04803 0.03031 -0.01725 -0.05959 D7 -1.06264 0.00002 0.00510 0.02281 0.02799 -1.03464 D8 1.01655 0.00008 -0.00349 0.02802 0.02406 1.04061 D9 3.07699 -0.00060 -0.04636 0.02934 -0.01653 3.06046 D10 0.50001 0.00037 0.01255 0.02359 0.03611 0.53612 D11 2.57920 0.00043 0.00396 0.02880 0.03218 2.61138 D12 -1.64355 -0.00025 -0.03891 0.03013 -0.00841 -1.65196 D13 2.62473 -0.00022 -0.00699 -0.02583 -0.03282 2.59190 D14 0.54554 -0.00029 0.00160 -0.03104 -0.02889 0.51664 D15 -1.51490 0.00040 0.04447 -0.03236 0.01170 -1.50321 D16 -2.10122 -0.00007 -0.00343 -0.02376 -0.02727 -2.12849 D17 2.10278 -0.00013 0.00517 -0.02897 -0.02334 2.07944 D18 0.04234 0.00055 0.04803 -0.03029 0.01725 0.05959 D19 1.06264 -0.00002 -0.00510 -0.02284 -0.02799 1.03464 D20 -1.01655 -0.00008 0.00349 -0.02804 -0.02406 -1.04061 D21 -3.07699 0.00060 0.04636 -0.02937 0.01653 -3.06046 D22 -0.50001 -0.00037 -0.01255 -0.02359 -0.03611 -0.53612 D23 -2.57920 -0.00043 -0.00396 -0.02880 -0.03218 -2.61138 D24 1.64355 0.00025 0.03891 -0.03013 0.00841 1.65196 D25 -0.33545 -0.00005 -0.00918 -0.01462 -0.02422 -0.35967 D26 -2.57663 0.00116 0.01333 -0.01360 -0.00027 -2.57690 D27 2.00362 -0.00090 0.01753 -0.02460 -0.00666 1.99696 D28 0.33545 0.00005 0.00918 0.01462 0.02422 0.35967 D29 2.57663 -0.00116 -0.01333 0.01360 0.00027 2.57690 D30 -2.00362 0.00090 -0.01753 0.02460 0.00666 -1.99696 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016112 0.002500 NO RMS Force 0.002524 0.001667 NO Maximum Displacement 0.187500 0.010000 NO RMS Displacement 0.056104 0.006667 NO Predicted change in Energy=-4.277901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.082513 -0.065513 0.021831 2 6 0 2.153250 -0.037112 0.006321 3 6 0 0.110914 2.005224 0.006321 4 6 0 0.114015 -0.034011 2.129757 5 6 0 0.095091 -0.052936 -2.085438 6 15 0 0.159121 -2.573732 0.007243 7 15 0 -2.425706 0.011095 0.007243 8 8 0 0.150766 0.002740 3.323182 9 8 0 0.128488 -0.019538 -3.278897 10 8 0 3.349703 -0.012698 -0.002576 11 8 0 0.135327 3.201677 -0.002576 12 17 0 -3.762209 -1.683226 -1.045278 13 17 0 -3.399774 1.933646 -1.092181 14 17 0 -3.676204 0.204928 2.070824 15 17 0 -1.535199 -3.910235 -1.045278 16 17 0 2.081673 -3.547800 -1.092181 17 17 0 0.352955 -3.824230 2.070824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.070990 0.000000 3 C 2.070990 2.888300 0.000000 4 C 2.108396 2.944056 2.944056 0.000000 5 C 2.107344 2.934575 2.934575 4.215280 0.000000 6 P 2.509431 3.226607 4.579210 3.310178 3.276862 7 P 2.509431 4.579210 3.226607 3.310178 3.276862 8 O 3.302762 3.874674 3.874674 1.194557 5.409193 9 O 3.301369 3.859097 3.859097 5.408692 1.194393 10 O 3.267708 1.196735 3.815999 3.875174 3.864251 11 O 3.267708 3.815999 1.196735 3.875174 3.864251 12 Cl 4.305532 6.229624 5.450835 5.275023 4.314921 13 Cl 4.167011 5.993886 3.679233 5.157448 4.140911 14 Cl 4.289460 6.188966 4.673917 3.798200 5.618156 15 Cl 4.305532 5.450835 6.229624 5.275023 4.314921 16 Cl 4.167011 3.679233 5.993886 5.157448 4.140911 17 Cl 4.289460 4.673917 6.188966 3.798200 5.618156 6 7 8 9 10 6 P 0.000000 7 P 3.655497 0.000000 8 O 4.199253 4.199253 0.000000 9 O 4.162158 4.162158 6.602155 0.000000 10 O 4.091308 5.775466 4.614554 4.594622 0.000000 11 O 5.775466 4.091308 4.614554 4.594622 4.545814 12 Cl 4.156637 2.400993 6.102237 4.784813 7.379511 13 Cl 5.847301 2.419452 5.985831 4.587514 7.108512 14 Cl 5.166144 2.420679 4.031747 6.568530 7.328692 15 Cl 2.400993 4.156637 6.102237 4.784813 6.335637 16 Cl 2.419452 5.847301 5.985831 4.587514 3.910509 17 Cl 2.420679 5.166144 4.031747 6.568530 5.273259 11 12 13 14 15 11 O 0.000000 12 Cl 6.335637 0.000000 13 Cl 3.910509 3.635289 0.000000 14 Cl 5.273259 3.644533 3.615174 0.000000 15 Cl 7.379511 3.149467 6.134313 5.588253 0.000000 16 Cl 7.108512 6.134313 7.751936 7.565760 3.635289 17 Cl 7.328692 5.588253 7.565760 5.698091 3.644533 16 17 16 Cl 0.000000 17 Cl 3.615174 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.067118 0.011161 0.000000 2 6 0 2.551142 -0.022073 1.444150 3 6 0 2.551142 -0.022073 -1.444150 4 6 0 1.136837 2.118404 0.000000 5 6 0 1.059740 -2.096170 0.000000 6 15 0 -0.652342 0.017106 1.827748 7 15 0 -0.652342 0.017106 -1.827748 8 8 0 1.203058 3.311124 0.000000 9 8 0 1.092716 -3.290108 0.000000 10 8 0 3.414257 -0.041278 2.272907 11 8 0 3.414257 -0.041278 -2.272907 12 17 0 -2.807874 -1.009748 -1.574733 13 17 0 0.005161 -1.090249 -3.875968 14 17 0 -1.374821 2.089463 -2.849046 15 17 0 -2.807874 -1.009748 1.574733 16 17 0 0.005161 -1.090249 3.875968 17 17 0 -1.374821 2.089463 2.849046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2162806 0.1615135 0.1390011 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.8590861417 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5042. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103476. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.519008017 A.U. after 15 cycles Convg = 0.5606D-08 -V/T = 2.2366 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5042. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.003570429 0.003570430 -0.000230154 2 6 0.004103939 -0.001037637 0.000259359 3 6 -0.001037638 0.004103939 0.000259359 4 6 0.000363150 0.000363151 0.005733096 5 6 0.000112870 0.000112870 -0.004279003 6 15 0.000565933 -0.005877179 -0.000210646 7 15 -0.005877179 0.000565931 -0.000210646 8 8 -0.000103427 -0.000103427 -0.005318633 9 8 -0.000035169 -0.000035169 0.004080322 10 8 -0.006101663 0.000665923 0.000015264 11 8 0.000665925 -0.006101662 0.000015264 12 17 -0.005893904 0.009443888 0.001429942 13 17 0.000753286 -0.001573198 0.000659462 14 17 0.001502703 -0.000459947 -0.002146195 15 17 0.009443889 -0.005893902 0.001429942 16 17 -0.001573198 0.000753286 0.000659462 17 17 -0.000459947 0.001502703 -0.002146195 ------------------------------------------------------------------- Cartesian Forces: Max 0.009443889 RMS 0.003361125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010521280 RMS 0.001896807 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.64D-03 DEPred=-4.28D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 2.4000D+00 1.0861D+00 Trust test= 1.08D+00 RLast= 3.62D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00613 0.02821 0.03068 0.04380 Eigenvalues --- 0.05417 0.05452 0.05456 0.05456 0.05456 Eigenvalues --- 0.05457 0.05458 0.05493 0.05952 0.06943 Eigenvalues --- 0.07374 0.08757 0.09698 0.10615 0.12256 Eigenvalues --- 0.13583 0.13717 0.14389 0.15471 0.15472 Eigenvalues --- 0.15482 0.16319 0.18461 0.19855 0.20371 Eigenvalues --- 0.21271 0.23542 0.23612 0.25000 0.25332 Eigenvalues --- 0.26816 0.30003 0.30384 0.30384 0.30450 Eigenvalues --- 0.30563 1.46336 1.62060 1.62062 1.62765 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.62545581D-03 EMin= 3.84639706D-03 Quartic linear search produced a step of 0.46625. Iteration 1 RMS(Cart)= 0.02631547 RMS(Int)= 0.00361287 Iteration 2 RMS(Cart)= 0.00348657 RMS(Int)= 0.00019073 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00019071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019071 ClnCor: largest displacement from symmetrization is 2.81D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91360 -0.00200 0.01684 -0.01046 0.00664 3.92024 R2 3.91360 -0.00200 0.01684 -0.01046 0.00664 3.92024 R3 3.98429 0.00042 -0.00086 0.00546 0.00460 3.98889 R4 3.98230 0.00020 -0.00046 0.00397 0.00351 3.98582 R5 4.74214 0.00209 -0.04664 0.01337 -0.03298 4.70916 R6 4.74214 0.00209 -0.04664 0.01337 -0.03298 4.70916 R7 2.26150 -0.00609 0.00173 -0.00616 -0.00443 2.25707 R8 2.26150 -0.00609 0.00173 -0.00616 -0.00443 2.25707 R9 2.25739 -0.00532 0.00234 -0.00569 -0.00335 2.25403 R10 2.25708 -0.00408 0.00185 -0.00507 -0.00321 2.25386 R11 4.53722 -0.00290 -0.01864 -0.00384 -0.02256 4.51465 R12 4.57210 -0.00185 -0.01074 0.00288 -0.00838 4.56372 R13 4.57442 -0.00264 -0.00662 0.00116 -0.00572 4.56870 R14 4.53722 -0.00290 -0.01864 -0.00384 -0.02256 4.51465 R15 4.57210 -0.00185 -0.01074 0.00288 -0.00838 4.56372 R16 4.57442 -0.00264 -0.00662 0.00116 -0.00572 4.56870 R17 5.95163 0.01052 0.12181 0.11108 0.23240 6.18403 A1 1.54331 -0.00062 -0.00018 0.00010 0.00003 1.54335 A2 1.56314 -0.00037 0.00240 -0.00382 -0.00140 1.56174 A3 1.55726 0.00004 -0.00216 -0.00067 -0.00286 1.55440 A4 1.55393 -0.00018 0.00454 -0.00020 0.00417 1.55810 A5 1.56314 -0.00037 0.00240 -0.00382 -0.00140 1.56174 A6 1.55726 0.00004 -0.00216 -0.00067 -0.00286 1.55440 A7 1.55393 -0.00018 0.00454 -0.00020 0.00417 1.55810 A8 1.59109 0.00019 -0.00362 0.00123 -0.00239 1.58870 A9 1.59109 0.00019 -0.00362 0.00124 -0.00239 1.58870 A10 1.57077 0.00010 0.00349 0.00305 0.00657 1.57733 A11 1.57077 0.00010 0.00349 0.00306 0.00657 1.57733 A12 1.63183 0.00099 -0.00886 0.00038 -0.00828 1.62355 A13 2.13813 0.00001 0.02424 0.01268 0.03692 2.17504 A14 2.01452 0.00019 -0.01679 0.00152 -0.01544 1.99908 A15 2.11044 -0.00041 -0.00930 -0.00109 -0.01106 2.09937 A16 1.70867 -0.00010 -0.00510 -0.00763 -0.01203 1.69664 A17 1.71393 0.00009 0.00217 -0.00890 -0.00680 1.70714 A18 1.68683 0.00032 0.00337 -0.00054 0.00248 1.68930 A19 2.13813 0.00001 0.02424 0.01268 0.03692 2.17504 A20 2.01452 0.00019 -0.01679 0.00152 -0.01544 1.99908 A21 2.11044 -0.00041 -0.00930 -0.00109 -0.01106 2.09937 A22 1.70867 -0.00010 -0.00510 -0.00763 -0.01203 1.69664 A23 1.71393 0.00009 0.00217 -0.00890 -0.00680 1.70714 A24 1.68683 0.00032 0.00337 -0.00054 0.00248 1.68930 A25 1.67637 -0.00040 -0.02370 -0.00993 -0.03363 1.64274 A26 1.67637 -0.00041 -0.02370 -0.00993 -0.03363 1.64274 A27 3.14828 0.00179 -0.01927 0.05244 0.03323 3.18151 A28 3.14828 0.00179 -0.01927 0.05244 0.03323 3.18151 A29 3.15681 0.00013 -0.00295 0.00160 -0.00240 3.15441 A30 3.16269 0.00017 -0.00188 0.00273 -0.00008 3.16261 A31 3.14161 -0.00006 -0.00020 -0.00221 -0.00241 3.13921 A32 3.14157 0.00006 0.00020 0.00221 0.00241 3.14398 A33 3.11978 -0.00011 0.00457 0.00035 0.00362 3.12340 A34 3.17172 0.00014 -0.00289 0.00158 -0.00017 3.17156 D1 -2.59190 -0.00031 0.01530 -0.00962 0.00567 -2.58623 D2 -0.51664 -0.00026 0.01347 -0.00811 0.00512 -0.51152 D3 1.50321 0.00003 -0.00545 -0.00842 -0.01364 1.48956 D4 2.12849 0.00007 0.01271 -0.00578 0.00695 2.13544 D5 -2.07944 0.00011 0.01088 -0.00426 0.00640 -2.07304 D6 -0.05959 0.00041 -0.00804 -0.00457 -0.01236 -0.07195 D7 -1.03464 -0.00026 0.01305 -0.01035 0.00273 -1.03192 D8 1.04061 -0.00022 0.01122 -0.00883 0.00218 1.04279 D9 3.06046 0.00007 -0.00771 -0.00914 -0.01659 3.04388 D10 0.53612 -0.00016 0.01684 -0.00710 0.00965 0.54577 D11 2.61138 -0.00011 0.01500 -0.00558 0.00910 2.62048 D12 -1.65196 0.00018 -0.00392 -0.00589 -0.00966 -1.66162 D13 2.59190 0.00031 -0.01530 0.00962 -0.00567 2.58623 D14 0.51664 0.00026 -0.01347 0.00811 -0.00512 0.51152 D15 -1.50321 -0.00003 0.00545 0.00841 0.01364 -1.48956 D16 -2.12849 -0.00007 -0.01271 0.00578 -0.00695 -2.13544 D17 2.07944 -0.00011 -0.01088 0.00426 -0.00640 2.07304 D18 0.05959 -0.00041 0.00804 0.00457 0.01236 0.07195 D19 1.03464 0.00026 -0.01305 0.01034 -0.00273 1.03192 D20 -1.04061 0.00022 -0.01122 0.00883 -0.00218 -1.04279 D21 -3.06046 -0.00008 0.00771 0.00913 0.01659 -3.04388 D22 -0.53612 0.00016 -0.01684 0.00710 -0.00965 -0.54577 D23 -2.61138 0.00011 -0.01500 0.00558 -0.00910 -2.62048 D24 1.65196 -0.00018 0.00392 0.00589 0.00966 1.66162 D25 -0.35967 0.00031 -0.01129 0.00496 -0.00663 -0.36630 D26 -2.57690 0.00014 -0.00013 0.00150 0.00126 -2.57565 D27 1.99696 -0.00018 -0.00311 0.00473 0.00170 1.99866 D28 0.35967 -0.00031 0.01129 -0.00496 0.00663 0.36630 D29 2.57690 -0.00014 0.00013 -0.00150 -0.00126 2.57565 D30 -1.99696 0.00018 0.00311 -0.00473 -0.00170 -1.99866 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010521 0.002500 NO RMS Force 0.001897 0.001667 NO Maximum Displacement 0.098561 0.010000 NO RMS Displacement 0.027913 0.006667 NO Predicted change in Energy=-1.376197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.072627 -0.075399 0.014536 2 6 0 2.146914 -0.046948 0.005388 3 6 0 0.101077 1.998887 0.005388 4 6 0 0.100662 -0.047364 2.124993 5 6 0 0.097571 -0.050455 -2.094372 6 15 0 0.138381 -2.566480 0.002139 7 15 0 -2.418454 -0.009646 0.002139 8 8 0 0.132309 -0.015717 3.316936 9 8 0 0.137681 -0.010345 -3.285715 10 8 0 3.339563 0.017096 -0.001770 11 8 0 0.165121 3.191537 -0.001770 12 17 0 -3.814365 -1.648423 -1.033915 13 17 0 -3.365256 1.927007 -1.086548 14 17 0 -3.642886 0.201184 2.076109 15 17 0 -1.500396 -3.962392 -1.033915 16 17 0 2.075034 -3.513282 -1.086548 17 17 0 0.349211 -3.790913 2.076109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.074502 0.000000 3 C 2.074502 2.893249 0.000000 4 C 2.110829 2.946162 2.946162 0.000000 5 C 2.109204 2.934077 2.934077 4.219368 0.000000 6 P 2.491979 3.222150 4.565521 3.294522 3.275272 7 P 2.491979 4.565521 3.222150 3.294522 3.275272 8 O 3.303478 3.876333 3.876333 1.192783 5.411531 9 O 3.301534 3.856127 3.856127 5.410962 1.192693 10 O 3.268286 1.194390 3.796754 3.875276 3.859282 11 O 3.268286 3.796754 1.194390 3.875276 3.859282 12 Cl 4.322310 6.259530 5.451029 5.279160 4.356755 13 Cl 4.128081 5.955908 3.634963 5.121008 4.113057 14 Cl 4.258124 6.153961 4.640785 3.752109 5.607785 15 Cl 4.322310 5.451029 6.259530 5.279160 4.356755 16 Cl 4.128081 3.634963 5.955908 5.121008 4.113057 17 Cl 4.258124 4.640785 6.153961 3.752109 5.607785 6 7 8 9 10 6 P 0.000000 7 P 3.615910 0.000000 8 O 4.182620 4.182620 0.000000 9 O 4.164590 4.164590 6.602656 0.000000 10 O 4.113690 5.758080 4.615341 4.586621 0.000000 11 O 5.758080 4.113690 4.615341 4.586621 4.489338 12 Cl 4.188131 2.389052 6.096875 4.834519 7.417410 13 Cl 5.801046 2.415015 5.949606 4.567301 7.055431 14 Cl 5.124383 2.417651 3.979799 6.564038 7.287391 15 Cl 2.389052 4.188131 6.096875 4.834519 6.350343 16 Cl 2.415015 5.801046 5.949606 4.567301 3.903760 17 Cl 2.417651 5.124383 3.979799 6.564038 5.268844 11 12 13 14 15 11 O 0.000000 12 Cl 6.350343 0.000000 13 Cl 3.903760 3.603911 0.000000 14 Cl 5.268844 3.622527 3.613577 0.000000 15 Cl 7.417410 3.272446 6.177822 5.621199 0.000000 16 Cl 7.055431 6.177822 7.693731 7.516267 3.603911 17 Cl 7.287391 5.621199 7.516267 5.645678 3.622527 16 17 16 Cl 0.000000 17 Cl 3.613577 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.053077 0.011813 0.000000 2 6 0 2.539887 -0.003412 1.446625 3 6 0 2.539887 -0.003412 -1.446625 4 6 0 1.101350 2.122090 0.000000 5 6 0 1.079734 -2.097222 0.000000 6 15 0 -0.661924 0.006425 1.807955 7 15 0 -0.661924 0.006425 -1.807955 8 8 0 1.150977 3.313840 0.000000 9 8 0 1.131589 -3.288787 0.000000 10 8 0 3.428467 -0.014202 2.244669 11 8 0 3.428467 -0.014202 -2.244669 12 17 0 -2.811990 -1.020851 -1.636223 13 17 0 0.033551 -1.085114 -3.846865 14 17 0 -1.370167 2.083307 -2.822839 15 17 0 -2.811990 -1.020851 1.636223 16 17 0 0.033551 -1.085114 3.846865 17 17 0 -1.370167 2.083307 2.822839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2164008 0.1626236 0.1398196 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 968.5128098340 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5050. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103184. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -617.520791188 A.U. after 14 cycles Convg = 0.7017D-08 -V/T = 2.2365 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5050. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.003854696 0.003854697 -0.000300923 2 6 -0.000709121 0.001713422 0.000267385 3 6 0.001713423 -0.000709120 0.000267385 4 6 0.000039454 0.000039454 0.001899324 5 6 -0.000267014 -0.000267014 -0.000462319 6 15 0.002909440 -0.006635527 0.000509315 7 15 -0.006635527 0.002909439 0.000509315 8 8 0.000149531 0.000149531 -0.001899071 9 8 0.000121578 0.000121578 0.000642274 10 8 -0.001479768 -0.000664074 0.000024784 11 8 -0.000664074 -0.001479768 0.000024784 12 17 -0.003956822 0.004924403 0.000519396 13 17 0.000012026 -0.000458680 0.000177157 14 17 0.000898836 -0.000452382 -0.001437679 15 17 0.004924404 -0.003956821 0.000519396 16 17 -0.000458680 0.000012026 0.000177157 17 17 -0.000452382 0.000898836 -0.001437679 ------------------------------------------------------------------- Cartesian Forces: Max 0.006635527 RMS 0.002181269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007248055 RMS 0.001406437 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.78D-03 DEPred=-1.38D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.4000D+00 7.8424D-01 Trust test= 1.30D+00 RLast= 2.61D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00595 0.01964 0.03014 0.03992 Eigenvalues --- 0.05450 0.05456 0.05456 0.05456 0.05457 Eigenvalues --- 0.05458 0.05481 0.05494 0.05718 0.07325 Eigenvalues --- 0.07482 0.08834 0.09769 0.10538 0.12922 Eigenvalues --- 0.13657 0.13683 0.14379 0.15471 0.15471 Eigenvalues --- 0.15522 0.15938 0.17722 0.20200 0.20547 Eigenvalues --- 0.21507 0.23027 0.23569 0.25000 0.25090 Eigenvalues --- 0.27723 0.30016 0.30384 0.30384 0.30469 Eigenvalues --- 0.30565 1.45207 1.62060 1.62065 1.62624 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31274312D-03 EMin= 3.83528398D-03 Quartic linear search produced a step of 0.61511. Iteration 1 RMS(Cart)= 0.02189575 RMS(Int)= 0.00538259 Iteration 2 RMS(Cart)= 0.00504213 RMS(Int)= 0.00006521 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00006500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006500 ClnCor: largest displacement from symmetrization is 4.42D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92024 -0.00218 0.00408 -0.00485 -0.00045 3.91979 R2 3.92024 -0.00218 0.00408 -0.00485 -0.00045 3.91979 R3 3.98889 0.00000 0.00283 -0.00047 0.00236 3.99125 R4 3.98582 -0.00018 0.00216 -0.00147 0.00069 3.98651 R5 4.70916 0.00460 -0.02029 0.02938 0.00944 4.71860 R6 4.70916 0.00460 -0.02029 0.02938 0.00944 4.71860 R7 2.25707 -0.00151 -0.00273 0.00033 -0.00240 2.25467 R8 2.25707 -0.00151 -0.00273 0.00033 -0.00240 2.25467 R9 2.25403 -0.00189 -0.00206 -0.00032 -0.00239 2.25164 R10 2.25386 -0.00063 -0.00198 0.00028 -0.00170 2.25217 R11 4.51465 -0.00077 -0.01388 -0.00079 -0.01489 4.49977 R12 4.56372 -0.00045 -0.00516 0.00219 -0.00373 4.55999 R13 4.56870 -0.00173 -0.00352 -0.00082 -0.00446 4.56424 R14 4.51465 -0.00077 -0.01388 -0.00079 -0.01489 4.49977 R15 4.56372 -0.00045 -0.00516 0.00219 -0.00373 4.55999 R16 4.56870 -0.00173 -0.00352 -0.00082 -0.00446 4.56424 R17 6.18403 0.00725 0.14295 0.10643 0.24891 6.43294 A1 1.54335 -0.00285 0.00002 -0.01260 -0.01241 1.53094 A2 1.56174 -0.00039 -0.00086 -0.00286 -0.00368 1.55807 A3 1.55440 0.00019 -0.00176 0.00111 -0.00070 1.55370 A4 1.55810 0.00006 0.00256 0.00000 0.00237 1.56047 A5 1.56174 -0.00039 -0.00086 -0.00286 -0.00368 1.55807 A6 1.55440 0.00019 -0.00176 0.00111 -0.00070 1.55370 A7 1.55810 0.00006 0.00256 0.00000 0.00237 1.56047 A8 1.58870 0.00020 -0.00147 0.00019 -0.00121 1.58749 A9 1.58870 0.00020 -0.00147 0.00019 -0.00121 1.58749 A10 1.57733 -0.00007 0.00404 0.00118 0.00513 1.58246 A11 1.57733 -0.00007 0.00404 0.00118 0.00513 1.58246 A12 1.62355 0.00273 -0.00509 0.01265 0.00774 1.63129 A13 2.17504 -0.00220 0.02271 0.00086 0.02345 2.19849 A14 1.99908 0.00113 -0.00950 0.00479 -0.00481 1.99427 A15 2.09937 0.00023 -0.00681 -0.00124 -0.00833 2.09105 A16 1.69664 0.00061 -0.00740 -0.00099 -0.00799 1.68865 A17 1.70714 0.00091 -0.00418 -0.00486 -0.00899 1.69815 A18 1.68930 -0.00030 0.00152 0.00113 0.00270 1.69201 A19 2.17504 -0.00220 0.02271 0.00086 0.02345 2.19849 A20 1.99908 0.00113 -0.00950 0.00479 -0.00481 1.99427 A21 2.09937 0.00023 -0.00681 -0.00124 -0.00833 2.09105 A22 1.69664 0.00061 -0.00740 -0.00099 -0.00799 1.68865 A23 1.70714 0.00091 -0.00418 -0.00486 -0.00899 1.69815 A24 1.68930 -0.00030 0.00152 0.00113 0.00270 1.69201 A25 1.64274 0.00093 -0.02069 -0.00252 -0.02315 1.61959 A26 1.64274 0.00093 -0.02069 -0.00252 -0.02315 1.61959 A27 3.18151 -0.00132 0.02044 -0.02508 -0.00455 3.17696 A28 3.18151 -0.00132 0.02044 -0.02508 -0.00455 3.17696 A29 3.15441 0.00043 -0.00148 0.00692 0.00375 3.15816 A30 3.16261 0.00031 -0.00005 0.00355 0.00272 3.16533 A31 3.13921 0.00003 -0.00148 0.00002 -0.00146 3.13774 A32 3.14398 -0.00003 0.00148 -0.00002 0.00146 3.14544 A33 3.12340 -0.00035 0.00223 -0.00575 -0.00560 3.11780 A34 3.17156 0.00025 -0.00010 0.00352 0.00435 3.17591 D1 -2.58623 -0.00051 0.00349 -0.01600 -0.01263 -2.59886 D2 -0.51152 -0.00039 0.00315 -0.01174 -0.00857 -0.52009 D3 1.48956 0.00033 -0.00839 -0.00704 -0.01521 1.47435 D4 2.13544 -0.00012 0.00428 -0.01314 -0.00901 2.12643 D5 -2.07304 0.00000 0.00394 -0.00888 -0.00494 -2.07798 D6 -0.07195 0.00072 -0.00760 -0.00417 -0.01159 -0.08354 D7 -1.03192 -0.00032 0.00168 -0.01490 -0.01337 -1.04528 D8 1.04279 -0.00020 0.00134 -0.01064 -0.00930 1.03349 D9 3.04388 0.00052 -0.01020 -0.00594 -0.01595 3.02793 D10 0.54577 -0.00038 0.00594 -0.01358 -0.00787 0.53790 D11 2.62048 -0.00026 0.00560 -0.00931 -0.00380 2.61667 D12 -1.66162 0.00046 -0.00594 -0.00461 -0.01045 -1.67207 D13 2.58623 0.00051 -0.00349 0.01600 0.01263 2.59886 D14 0.51152 0.00039 -0.00315 0.01174 0.00857 0.52009 D15 -1.48956 -0.00033 0.00839 0.00704 0.01521 -1.47435 D16 -2.13544 0.00012 -0.00428 0.01314 0.00901 -2.12643 D17 2.07304 0.00000 -0.00394 0.00888 0.00494 2.07798 D18 0.07195 -0.00072 0.00760 0.00418 0.01159 0.08354 D19 1.03192 0.00032 -0.00168 0.01490 0.01337 1.04528 D20 -1.04279 0.00020 -0.00134 0.01064 0.00930 -1.03349 D21 -3.04388 -0.00052 0.01020 0.00594 0.01595 -3.02793 D22 -0.54577 0.00038 -0.00594 0.01358 0.00787 -0.53790 D23 -2.62048 0.00026 -0.00560 0.00931 0.00380 -2.61667 D24 1.66162 -0.00046 0.00594 0.00461 0.01045 1.67207 D25 -0.36630 0.00077 -0.00408 0.01120 0.00705 -0.35925 D26 -2.57565 0.00009 0.00077 0.00492 0.00563 -2.57001 D27 1.99866 0.00016 0.00104 0.00463 0.00536 2.00402 D28 0.36630 -0.00077 0.00408 -0.01120 -0.00705 0.35925 D29 2.57565 -0.00009 -0.00077 -0.00492 -0.00563 2.57001 D30 -1.99866 -0.00016 -0.00104 -0.00463 -0.00536 -2.00402 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007248 0.002500 NO RMS Force 0.001406 0.001667 YES Maximum Displacement 0.110494 0.010000 NO RMS Displacement 0.025533 0.006667 NO Predicted change in Energy=-8.799105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.065053 -0.082973 0.008462 2 6 0 2.138904 -0.041637 0.010623 3 6 0 0.106389 1.990878 0.010623 4 6 0 0.089261 -0.058765 2.120261 5 6 0 0.102578 -0.045448 -2.100438 6 15 0 0.140610 -2.578765 -0.005470 7 15 0 -2.430739 -0.007416 -0.005470 8 8 0 0.123450 -0.024577 3.310798 9 8 0 0.153289 0.005263 -3.290074 10 8 0 3.330196 0.024333 0.008654 11 8 0 0.172359 3.182170 0.008654 12 17 0 -3.872836 -1.613755 -1.010472 13 17 0 -3.357979 1.931739 -1.102139 14 17 0 -3.636410 0.228689 2.074011 15 17 0 -1.465728 -4.020862 -1.010472 16 17 0 2.079766 -3.506005 -1.102139 17 17 0 0.376716 -3.784436 2.074011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.074264 0.000000 3 C 2.074264 2.874410 0.000000 4 C 2.112076 2.941411 2.941411 0.000000 5 C 2.109568 2.933124 2.933124 4.220741 0.000000 6 P 2.496974 3.229622 4.569799 3.297237 3.287557 7 P 2.496974 4.569799 3.229622 3.297237 3.287557 8 O 3.303369 3.866976 3.866976 1.191519 5.411317 9 O 3.300896 3.852202 3.852202 5.411092 1.191795 10 O 3.266906 1.193119 3.776273 3.869037 3.856250 11 O 3.266906 3.776273 1.193119 3.869037 3.856250 12 Cl 4.346089 6.297238 5.465367 5.283720 4.410389 13 Cl 4.124276 5.945433 3.639173 5.121468 4.108689 14 Cl 4.250229 6.138802 4.622923 3.737030 5.610811 15 Cl 4.346089 5.465367 6.297238 5.283720 4.410389 16 Cl 4.124276 3.639173 5.945433 5.121468 4.108689 17 Cl 4.250229 4.622923 6.138802 3.737030 5.610811 6 7 8 9 10 6 P 0.000000 7 P 3.636437 0.000000 8 O 4.185906 4.185906 0.000000 9 O 4.179233 4.179233 6.601007 0.000000 10 O 4.117011 5.761040 4.603235 4.579816 0.000000 11 O 5.761040 4.117011 4.603235 4.579816 4.465857 12 Cl 4.248414 2.381175 6.096652 4.901784 7.456918 13 Cl 5.812699 2.413044 5.951599 4.563702 7.042993 14 Cl 5.145087 2.415291 3.966148 6.571540 7.269186 15 Cl 2.381175 4.248414 6.096652 4.901784 6.356344 16 Cl 2.413044 5.812699 5.951599 4.563702 3.906498 17 Cl 2.415291 5.145087 3.966148 6.571540 5.243612 11 12 13 14 15 11 O 0.000000 12 Cl 6.356344 0.000000 13 Cl 3.906498 3.583854 0.000000 14 Cl 5.243612 3.600629 3.614669 0.000000 15 Cl 7.456918 3.404165 6.246798 5.681952 0.000000 16 Cl 7.042993 6.246798 7.690133 7.530640 3.583854 17 Cl 7.269186 5.681952 7.530640 5.675416 3.600629 16 17 16 Cl 0.000000 17 Cl 3.614669 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.042980 0.011034 0.000000 2 6 0 2.538643 0.013325 1.437205 3 6 0 2.538643 0.013325 -1.437205 4 6 0 1.077031 2.122835 0.000000 5 6 0 1.096233 -2.097862 0.000000 6 15 0 -0.668383 -0.003049 1.818219 7 15 0 -0.668383 -0.003049 -1.818219 8 8 0 1.125276 3.313377 0.000000 9 8 0 1.168054 -3.287492 0.000000 10 8 0 3.427662 0.011435 2.232928 11 8 0 3.427662 0.011435 -2.232928 12 17 0 -2.823864 -1.008239 -1.702082 13 17 0 0.047246 -1.099654 -3.845066 14 17 0 -1.354151 2.076372 -2.837708 15 17 0 -2.823864 -1.008239 1.702082 16 17 0 0.047246 -1.099654 3.845066 17 17 0 -1.354151 2.076372 2.837708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2165548 0.1616579 0.1390384 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 968.0118124860 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103184. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.522156159 A.U. after 13 cycles Convg = 0.5864D-08 -V/T = 2.2365 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5046. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.004290123 0.004290123 0.000083104 2 6 -0.003754970 0.000333508 0.000045787 3 6 0.000333508 -0.003754970 0.000045787 4 6 -0.000201409 -0.000201409 -0.001253749 5 6 -0.000510496 -0.000510496 0.001847431 6 15 0.003693061 -0.004564950 0.001035543 7 15 -0.004564950 0.003693060 0.001035543 8 8 0.000192508 0.000192508 0.000854419 9 8 0.000171382 0.000171382 -0.001427217 10 8 0.001363084 -0.000171403 0.000080725 11 8 -0.000171403 0.001363084 0.000080725 12 17 -0.002825934 0.001548607 -0.000415873 13 17 -0.000059894 0.000049536 0.000080100 14 17 0.000674979 -0.000227731 -0.000878277 15 17 0.001548608 -0.002825934 -0.000415873 16 17 0.000049536 -0.000059894 0.000080100 17 17 -0.000227731 0.000674979 -0.000878277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564950 RMS 0.001838129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004389802 RMS 0.001159523 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.36D-03 DEPred=-8.80D-04 R= 1.55D+00 SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.4000D+00 7.8688D-01 Trust test= 1.55D+00 RLast= 2.62D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00579 0.01205 0.02985 0.03769 Eigenvalues --- 0.05441 0.05456 0.05456 0.05456 0.05458 Eigenvalues --- 0.05460 0.05488 0.05513 0.05605 0.07383 Eigenvalues --- 0.07495 0.08781 0.09791 0.10573 0.12934 Eigenvalues --- 0.13629 0.13701 0.14369 0.15025 0.15471 Eigenvalues --- 0.15476 0.15703 0.17333 0.20403 0.20682 Eigenvalues --- 0.21638 0.22659 0.23621 0.25000 0.25793 Eigenvalues --- 0.27106 0.30038 0.30384 0.30384 0.30457 Eigenvalues --- 0.30787 1.49306 1.62050 1.62060 1.62919 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.37347434D-04 EMin= 3.75352690D-03 Quartic linear search produced a step of 1.62039. Iteration 1 RMS(Cart)= 0.04006395 RMS(Int)= 0.02672528 Iteration 2 RMS(Cart)= 0.02092496 RMS(Int)= 0.00420400 Iteration 3 RMS(Cart)= 0.00394550 RMS(Int)= 0.00019490 Iteration 4 RMS(Cart)= 0.00000447 RMS(Int)= 0.00019487 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019487 ClnCor: largest displacement from symmetrization is 1.70D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91979 -0.00239 -0.00073 -0.01927 -0.01986 3.89993 R2 3.91979 -0.00239 -0.00073 -0.01927 -0.01986 3.89993 R3 3.99125 -0.00040 0.00382 -0.00555 -0.00174 3.98951 R4 3.98651 -0.00043 0.00112 -0.00453 -0.00341 3.98309 R5 4.71860 0.00373 0.01530 0.01880 0.03419 4.75278 R6 4.71860 0.00373 0.01530 0.01880 0.03419 4.75278 R7 2.25467 0.00135 -0.00389 0.00321 -0.00068 2.25399 R8 2.25467 0.00135 -0.00389 0.00321 -0.00068 2.25399 R9 2.25164 0.00086 -0.00387 0.00282 -0.00106 2.25059 R10 2.25217 0.00144 -0.00275 0.00269 -0.00006 2.25211 R11 4.49977 0.00106 -0.02412 0.01228 -0.01192 4.48785 R12 4.55999 0.00003 -0.00604 0.00382 -0.00251 4.55748 R13 4.56424 -0.00112 -0.00723 0.00053 -0.00682 4.55742 R14 4.49977 0.00106 -0.02412 0.01228 -0.01192 4.48785 R15 4.55999 0.00003 -0.00604 0.00382 -0.00251 4.55748 R16 4.56424 -0.00112 -0.00723 0.00053 -0.00682 4.55742 R17 6.43294 0.00439 0.40333 0.04164 0.44481 6.87775 A1 1.53094 -0.00116 -0.02011 0.00385 -0.01610 1.51483 A2 1.55807 -0.00014 -0.00596 0.00211 -0.00382 1.55425 A3 1.55370 0.00028 -0.00114 0.00355 0.00236 1.55606 A4 1.56047 -0.00089 0.00384 -0.01034 -0.00651 1.55396 A5 1.55807 -0.00014 -0.00596 0.00211 -0.00382 1.55425 A6 1.55370 0.00028 -0.00114 0.00356 0.00236 1.55606 A7 1.56047 -0.00089 0.00384 -0.01034 -0.00651 1.55396 A8 1.58749 0.00004 -0.00196 -0.00165 -0.00337 1.58411 A9 1.58749 0.00004 -0.00196 -0.00164 -0.00337 1.58411 A10 1.58246 -0.00024 0.00831 -0.00394 0.00407 1.58653 A11 1.58246 -0.00024 0.00831 -0.00394 0.00407 1.58653 A12 1.63129 0.00295 0.01255 0.01682 0.02914 1.66043 A13 2.19849 -0.00259 0.03799 -0.00708 0.03051 2.22900 A14 1.99427 0.00094 -0.00779 0.00261 -0.00546 1.98881 A15 2.09105 0.00012 -0.01349 -0.00205 -0.01529 2.07576 A16 1.68865 0.00099 -0.01294 0.00596 -0.00667 1.68198 A17 1.69815 0.00138 -0.01456 0.00387 -0.01044 1.68771 A18 1.69201 -0.00029 0.00438 -0.00098 0.00328 1.69529 A19 2.19849 -0.00259 0.03799 -0.00708 0.03051 2.22900 A20 1.99427 0.00094 -0.00779 0.00261 -0.00546 1.98881 A21 2.09105 0.00012 -0.01349 -0.00205 -0.01529 2.07576 A22 1.68865 0.00099 -0.01294 0.00596 -0.00667 1.68198 A23 1.69815 0.00138 -0.01456 0.00387 -0.01044 1.68771 A24 1.69201 -0.00029 0.00438 -0.00098 0.00328 1.69529 A25 1.61959 0.00117 -0.03752 0.00433 -0.03341 1.58618 A26 1.61959 0.00117 -0.03752 0.00433 -0.03341 1.58618 A27 3.17696 -0.00055 -0.00737 0.01812 0.01078 3.18775 A28 3.17696 -0.00055 -0.00737 0.01812 0.01078 3.18775 A29 3.15816 0.00036 0.00608 0.00371 0.00912 3.16728 A30 3.16533 0.00023 0.00441 0.00221 0.00616 3.17148 A31 3.13774 0.00014 -0.00237 0.00492 0.00254 3.14029 A32 3.14544 -0.00014 0.00237 -0.00492 -0.00254 3.14290 A33 3.11780 -0.00029 -0.00907 -0.00465 -0.01451 3.10330 A34 3.17591 0.00019 0.00705 0.00297 0.01056 3.18647 D1 -2.59886 -0.00036 -0.02046 -0.01832 -0.03887 -2.63773 D2 -0.52009 -0.00020 -0.01388 -0.01282 -0.02678 -0.54687 D3 1.47435 0.00028 -0.02465 -0.01354 -0.03806 1.43629 D4 2.12643 -0.00021 -0.01459 -0.02027 -0.03500 2.09143 D5 -2.07798 -0.00005 -0.00801 -0.01478 -0.02291 -2.10089 D6 -0.08354 0.00043 -0.01878 -0.01549 -0.03419 -0.11773 D7 -1.04528 -0.00009 -0.02166 -0.01485 -0.03665 -1.08194 D8 1.03349 0.00007 -0.01508 -0.00935 -0.02456 1.00893 D9 3.02793 0.00055 -0.02584 -0.01007 -0.03584 2.99209 D10 0.53790 -0.00030 -0.01275 -0.01882 -0.03184 0.50607 D11 2.61667 -0.00014 -0.00616 -0.01333 -0.01974 2.59693 D12 -1.67207 0.00034 -0.01693 -0.01404 -0.03102 -1.70309 D13 2.59886 0.00036 0.02046 0.01832 0.03887 2.63773 D14 0.52009 0.00020 0.01388 0.01283 0.02678 0.54687 D15 -1.47435 -0.00028 0.02465 0.01354 0.03806 -1.43629 D16 -2.12643 0.00021 0.01459 0.02027 0.03500 -2.09143 D17 2.07798 0.00005 0.00801 0.01478 0.02291 2.10089 D18 0.08354 -0.00043 0.01878 0.01550 0.03419 0.11773 D19 1.04528 0.00009 0.02166 0.01484 0.03665 1.08194 D20 -1.03349 -0.00007 0.01508 0.00935 0.02456 -1.00893 D21 -3.02793 -0.00055 0.02584 0.01006 0.03584 -2.99209 D22 -0.53790 0.00030 0.01275 0.01882 0.03184 -0.50607 D23 -2.61667 0.00014 0.00616 0.01333 0.01974 -2.59693 D24 1.67207 -0.00034 0.01693 0.01404 0.03102 1.70309 D25 -0.35925 0.00076 0.01142 0.01512 0.02602 -0.33324 D26 -2.57001 0.00023 0.00913 0.01038 0.01915 -2.55087 D27 2.00402 0.00019 0.00869 0.00998 0.01814 2.02216 D28 0.35925 -0.00076 -0.01142 -0.01512 -0.02602 0.33324 D29 2.57001 -0.00023 -0.00913 -0.01038 -0.01915 2.55087 D30 -2.00402 -0.00019 -0.00869 -0.00998 -0.01814 -2.02216 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004390 0.002500 NO RMS Force 0.001160 0.001667 YES Maximum Displacement 0.200127 0.010000 NO RMS Displacement 0.056961 0.006667 NO Predicted change in Energy=-6.125177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.050062 -0.097964 0.000934 2 6 0 2.112871 -0.040361 0.024957 3 6 0 0.107664 1.964845 0.024957 4 6 0 0.060139 -0.087887 2.112042 5 6 0 0.104151 -0.043875 -2.105440 6 15 0 0.162844 -2.610403 -0.021101 7 15 0 -2.462377 0.014817 -0.021101 8 8 0 0.098317 -0.049710 3.301778 9 8 0 0.172617 0.024591 -3.293263 10 8 0 3.302285 0.047916 0.038151 11 8 0 0.195941 3.154259 0.038151 12 17 0 -3.978739 -1.553215 -0.960210 13 17 0 -3.345523 1.952364 -1.153500 14 17 0 -3.634616 0.326056 2.063414 15 17 0 -1.405188 -4.126765 -0.960210 16 17 0 2.100390 -3.493549 -1.153500 17 17 0 0.474083 -3.782642 2.063414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.063753 0.000000 3 C 2.063753 2.835790 0.000000 4 C 2.111156 2.927779 2.927779 0.000000 5 C 2.107763 2.928064 2.928064 4.217941 0.000000 6 P 2.515065 3.226428 4.575812 3.305138 3.306808 7 P 2.515065 4.575812 3.226428 3.305138 3.306808 8 O 3.301549 3.846566 3.846566 1.190960 5.407224 9 O 3.298753 3.844397 3.844397 5.407645 1.191763 10 O 3.255706 1.192758 3.725640 3.851100 3.851165 11 O 3.255706 3.725640 1.192758 3.851100 3.851165 12 Cl 4.390078 6.353502 5.481422 5.281899 4.501072 13 Cl 4.131169 5.929062 3.648756 5.140518 4.097732 14 Cl 4.243874 6.109270 4.565698 3.718189 5.612003 15 Cl 4.390078 5.481422 6.353502 5.281899 4.501072 16 Cl 4.131169 3.648756 5.929062 5.140518 4.097732 17 Cl 4.243874 4.565698 6.109270 3.718189 5.612003 6 7 8 9 10 6 P 0.000000 7 P 3.712622 0.000000 8 O 4.195574 4.195574 0.000000 9 O 4.201230 4.201230 6.595878 0.000000 10 O 4.114153 5.765061 4.574517 4.570961 0.000000 11 O 5.765061 4.114153 4.574517 4.570961 4.393032 12 Cl 4.376332 2.374869 6.086662 5.016609 7.521546 13 Cl 5.865987 2.411713 5.976440 4.546669 7.017144 14 Cl 5.233422 2.411684 3.950890 6.578746 7.231850 15 Cl 2.374869 4.376332 6.086662 5.016609 6.370635 16 Cl 2.411713 5.865987 5.976440 4.546669 3.925119 17 Cl 2.411684 5.233422 3.950890 6.578746 5.174320 11 12 13 14 15 11 O 0.000000 12 Cl 6.370635 0.000000 13 Cl 3.925119 3.567549 0.000000 14 Cl 5.174320 3.576644 3.616212 0.000000 15 Cl 7.521546 3.639550 6.384205 5.825828 0.000000 16 Cl 7.017144 6.384205 7.701684 7.604487 3.567549 17 Cl 7.231850 5.825828 7.604487 5.810578 3.576644 16 17 16 Cl 0.000000 17 Cl 3.616212 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 1.019873 0.005338 0.000000 2 6 0 2.519258 0.027615 1.417895 3 6 0 2.519258 0.027615 -1.417895 4 6 0 1.036584 2.116428 0.000000 5 6 0 1.093913 -2.101123 0.000000 6 15 0 -0.676965 -0.014720 1.856311 7 15 0 -0.676965 -0.014720 -1.856311 8 8 0 1.091961 3.306100 0.000000 9 8 0 1.189355 -3.289058 0.000000 10 8 0 3.422736 0.039756 2.196516 11 8 0 3.422736 0.039756 -2.196516 12 17 0 -2.859054 -0.951287 -1.819775 13 17 0 0.067289 -1.147987 -3.850842 14 17 0 -1.283355 2.070503 -2.905289 15 17 0 -2.859054 -0.951287 1.819775 16 17 0 0.067289 -1.147987 3.850842 17 17 0 -1.283355 2.070503 2.905289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2175214 0.1586726 0.1370152 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 967.0233805826 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5037. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103184. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.523383760 A.U. after 14 cycles Convg = 0.6277D-08 -V/T = 2.2365 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5037. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.000648239 0.000648239 0.000234264 2 6 -0.003513137 -0.000077579 -0.000093796 3 6 -0.000077579 -0.003513137 -0.000093796 4 6 0.000061398 0.000061398 -0.002572551 5 6 -0.000182380 -0.000182380 0.001906397 6 15 0.003849939 -0.001033797 0.001418446 7 15 -0.001033798 0.003849939 0.001418446 8 8 -0.000015458 -0.000015458 0.002271503 9 8 -0.000012786 -0.000012786 -0.001804497 10 8 0.003055600 -0.000120877 0.000087517 11 8 -0.000120878 0.003055600 0.000087517 12 17 -0.001928950 -0.001641194 -0.001342861 13 17 0.000059614 0.000321392 0.000077771 14 17 0.000411648 0.000118329 -0.000164635 15 17 -0.001641193 -0.001928950 -0.001342861 16 17 0.000321392 0.000059614 0.000077771 17 17 0.000118329 0.000411648 -0.000164635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849939 RMS 0.001507875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003039059 RMS 0.001046279 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.23D-03 DEPred=-6.13D-04 R= 2.00D+00 SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.4000D+00 1.4557D+00 Trust test= 2.00D+00 RLast= 4.85D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00553 0.00731 0.02941 0.03576 Eigenvalues --- 0.05443 0.05456 0.05456 0.05456 0.05458 Eigenvalues --- 0.05460 0.05527 0.05594 0.05678 0.07514 Eigenvalues --- 0.07569 0.08622 0.09597 0.10802 0.12677 Eigenvalues --- 0.13490 0.13831 0.14360 0.14895 0.15471 Eigenvalues --- 0.15475 0.15706 0.17276 0.20603 0.20893 Eigenvalues --- 0.21808 0.22688 0.23796 0.25000 0.25668 Eigenvalues --- 0.26609 0.30077 0.30368 0.30384 0.30384 Eigenvalues --- 0.30919 1.49486 1.62055 1.62060 1.63061 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.46866606D-04 EMin= 3.32549319D-03 Quartic linear search produced a step of 0.59438. Iteration 1 RMS(Cart)= 0.04307963 RMS(Int)= 0.00948708 Iteration 2 RMS(Cart)= 0.00872056 RMS(Int)= 0.00018533 Iteration 3 RMS(Cart)= 0.00002171 RMS(Int)= 0.00018455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018455 ClnCor: largest displacement from symmetrization is 6.19D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89993 -0.00046 -0.01181 0.00139 -0.01099 3.88894 R2 3.89993 -0.00046 -0.01181 0.00139 -0.01099 3.88894 R3 3.98951 -0.00030 -0.00103 -0.00084 -0.00187 3.98764 R4 3.98309 -0.00011 -0.00203 0.00097 -0.00106 3.98204 R5 4.75278 0.00153 0.02032 0.00526 0.02488 4.77766 R6 4.75278 0.00153 0.02032 0.00528 0.02488 4.77766 R7 2.25399 0.00304 -0.00041 0.00198 0.00158 2.25556 R8 2.25399 0.00304 -0.00041 0.00198 0.00158 2.25556 R9 2.25059 0.00227 -0.00063 0.00144 0.00080 2.25139 R10 2.25211 0.00180 -0.00004 0.00090 0.00086 2.25296 R11 4.48785 0.00287 -0.00708 0.01358 0.00677 4.49462 R12 4.55748 0.00020 -0.00149 0.00228 0.00190 4.55938 R13 4.55742 -0.00033 -0.00405 0.00141 -0.00197 4.55545 R14 4.48785 0.00287 -0.00708 0.01358 0.00677 4.49462 R15 4.55748 0.00020 -0.00149 0.00228 0.00190 4.55938 R16 4.55742 -0.00033 -0.00405 0.00141 -0.00197 4.55545 R17 6.87775 0.00146 0.26439 0.02224 0.28785 7.16560 A1 1.51483 0.00008 -0.00957 0.00243 -0.00741 1.50743 A2 1.55425 0.00002 -0.00227 0.00075 -0.00151 1.55274 A3 1.55606 0.00021 0.00141 0.00136 0.00273 1.55880 A4 1.55396 -0.00143 -0.00387 -0.00783 -0.01130 1.54266 A5 1.55425 0.00002 -0.00227 0.00074 -0.00151 1.55274 A6 1.55606 0.00020 0.00141 0.00135 0.00273 1.55880 A7 1.55396 -0.00143 -0.00387 -0.00783 -0.01130 1.54266 A8 1.58411 -0.00005 -0.00201 -0.00036 -0.00214 1.58197 A9 1.58411 -0.00005 -0.00201 -0.00037 -0.00214 1.58197 A10 1.58653 -0.00019 0.00242 -0.00175 0.00045 1.58697 A11 1.58653 -0.00019 0.00242 -0.00177 0.00045 1.58697 A12 1.66043 0.00278 0.01732 0.01324 0.02998 1.69041 A13 2.22900 -0.00247 0.01813 -0.00601 0.01206 2.24106 A14 1.98881 0.00045 -0.00325 -0.00048 -0.00377 1.98504 A15 2.07576 -0.00012 -0.00909 -0.00135 -0.00992 2.06584 A16 1.68198 0.00125 -0.00396 0.00498 0.00092 1.68290 A17 1.68771 0.00173 -0.00621 0.00661 0.00035 1.68806 A18 1.69529 -0.00015 0.00195 -0.00194 -0.00059 1.69469 A19 2.22900 -0.00247 0.01813 -0.00601 0.01206 2.24106 A20 1.98881 0.00045 -0.00325 -0.00048 -0.00377 1.98504 A21 2.07576 -0.00012 -0.00909 -0.00135 -0.00992 2.06584 A22 1.68198 0.00125 -0.00396 0.00498 0.00092 1.68290 A23 1.68771 0.00173 -0.00621 0.00661 0.00035 1.68806 A24 1.69529 -0.00015 0.00195 -0.00194 -0.00059 1.69469 A25 1.58618 0.00107 -0.01986 0.00307 -0.01730 1.56888 A26 1.58618 0.00107 -0.01986 0.00307 -0.01730 1.56888 A27 3.18775 -0.00078 0.00641 -0.00948 -0.00322 3.18453 A28 3.18775 -0.00078 0.00641 -0.00948 -0.00322 3.18453 A29 3.16728 -0.00019 0.00542 -0.00907 -0.00123 3.16605 A30 3.17148 -0.00024 0.00366 -0.00872 -0.00276 3.16873 A31 3.14029 0.00010 0.00151 0.00128 0.00279 3.14308 A32 3.14290 -0.00010 -0.00151 -0.00128 -0.00279 3.14011 A33 3.10330 0.00016 -0.00862 0.00678 0.00089 3.10418 A34 3.18647 -0.00020 0.00628 -0.00681 -0.00312 3.18336 D1 -2.63773 -0.00010 -0.02310 -0.01312 -0.03613 -2.67386 D2 -0.54687 0.00003 -0.01592 -0.01152 -0.02742 -0.57429 D3 1.43629 0.00009 -0.02262 -0.01550 -0.03829 1.39801 D4 2.09143 -0.00009 -0.02080 -0.01377 -0.03452 2.05691 D5 -2.10089 0.00003 -0.01362 -0.01217 -0.02581 -2.12670 D6 -0.11773 0.00009 -0.02032 -0.01616 -0.03668 -0.15441 D7 -1.08194 0.00009 -0.02179 -0.01185 -0.03359 -1.11553 D8 1.00893 0.00022 -0.01460 -0.01025 -0.02488 0.98405 D9 2.99209 0.00028 -0.02130 -0.01424 -0.03574 2.95634 D10 0.50607 -0.00008 -0.01892 -0.01356 -0.03256 0.47351 D11 2.59693 0.00005 -0.01174 -0.01196 -0.02385 2.57309 D12 -1.70309 0.00011 -0.01844 -0.01595 -0.03471 -1.73780 D13 2.63773 0.00010 0.02310 0.01313 0.03613 2.67386 D14 0.54687 -0.00003 0.01592 0.01152 0.02742 0.57429 D15 -1.43629 -0.00009 0.02262 0.01551 0.03829 -1.39801 D16 -2.09143 0.00009 0.02080 0.01376 0.03452 -2.05691 D17 2.10089 -0.00003 0.01362 0.01216 0.02581 2.12670 D18 0.11773 -0.00009 0.02032 0.01614 0.03668 0.15441 D19 1.08194 -0.00009 0.02179 0.01187 0.03359 1.11553 D20 -1.00893 -0.00021 0.01460 0.01027 0.02488 -0.98405 D21 -2.99209 -0.00028 0.02130 0.01426 0.03574 -2.95634 D22 -0.50607 0.00008 0.01892 0.01357 0.03256 -0.47351 D23 -2.59693 -0.00005 0.01174 0.01196 0.02385 -2.57309 D24 1.70309 -0.00011 0.01844 0.01595 0.03471 1.73780 D25 -0.33324 0.00057 0.01546 0.01096 0.02582 -0.30742 D26 -2.55087 0.00039 0.01138 0.01076 0.02150 -2.52937 D27 2.02216 0.00016 0.01078 0.01121 0.02194 2.04409 D28 0.33324 -0.00057 -0.01546 -0.01096 -0.02582 0.30742 D29 2.55087 -0.00039 -0.01138 -0.01077 -0.02150 2.52937 D30 -2.02216 -0.00016 -0.01078 -0.01121 -0.02194 -2.04409 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003039 0.002500 NO RMS Force 0.001046 0.001667 YES Maximum Displacement 0.204507 0.010000 NO RMS Displacement 0.049288 0.006667 NO Predicted change in Energy=-1.408308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.037900 -0.110126 -0.000319 2 6 0 2.094433 -0.045304 0.039382 3 6 0 0.102722 1.946407 0.039382 4 6 0 0.035373 -0.112653 2.109844 5 6 0 0.101829 -0.046197 -2.105582 6 15 0 0.189219 -2.633632 -0.031416 7 15 0 -2.485606 0.041192 -0.031416 8 8 0 0.065425 -0.082601 3.300468 9 8 0 0.172944 0.024918 -3.293549 10 8 0 3.284459 0.043440 0.064391 11 8 0 0.191465 3.136433 0.064391 12 17 0 -4.048174 -1.514941 -0.922408 13 17 0 -3.328249 1.972646 -1.206429 14 17 0 -3.635063 0.434277 2.050754 15 17 0 -1.366914 -4.196201 -0.922408 16 17 0 2.120673 -3.476275 -1.206429 17 17 0 0.582304 -3.783089 2.050754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057937 0.000000 3 C 2.057937 2.816704 0.000000 4 C 2.110166 2.920801 2.920801 0.000000 5 C 2.107203 2.927685 2.927685 4.216473 0.000000 6 P 2.528230 3.214700 4.581403 3.311193 3.317322 7 P 2.528230 4.581403 3.214700 3.311193 3.317322 8 O 3.301017 3.840956 3.840956 1.191383 5.406295 9 O 3.298763 3.847789 3.847789 5.406895 1.192217 10 O 3.250833 1.193593 3.707474 3.842500 3.853044 11 O 3.250833 3.707474 1.193593 3.842500 3.853044 12 Cl 4.418117 6.388779 5.489618 5.276014 4.558469 13 Cl 4.138067 5.918585 3.650246 5.163341 4.080397 14 Cl 4.241925 6.091202 4.505906 3.711431 5.609844 15 Cl 4.418117 5.489618 6.388779 5.276014 4.558469 16 Cl 4.138067 3.650246 5.918585 5.163341 4.080397 17 Cl 4.241925 4.505906 6.091202 3.711431 5.609844 6 7 8 9 10 6 P 0.000000 7 P 3.782773 0.000000 8 O 4.198159 4.198159 0.000000 9 O 4.208286 4.208286 6.595770 0.000000 10 O 4.093459 5.770861 4.566209 4.577951 0.000000 11 O 5.770861 4.093459 4.566209 4.577951 4.374154 12 Cl 4.472230 2.378453 6.066793 5.080484 7.561074 13 Cl 5.913631 2.412720 6.004430 4.517529 7.004622 14 Cl 5.326596 2.410643 3.939868 6.574958 7.209589 15 Cl 2.378453 4.472230 6.066793 5.080484 6.370526 16 Cl 2.412720 5.913631 6.004430 4.517529 3.918899 17 Cl 2.410643 5.326596 3.939868 6.574958 5.088183 11 12 13 14 15 11 O 0.000000 12 Cl 6.370526 0.000000 13 Cl 3.918899 3.572425 0.000000 14 Cl 5.088183 3.579079 3.615239 0.000000 15 Cl 7.561074 3.791875 6.479365 5.951934 0.000000 16 Cl 7.004622 6.479365 7.705938 7.683108 3.572425 17 Cl 7.209589 5.951934 7.683108 5.964256 3.579079 16 17 16 Cl 0.000000 17 Cl 3.615239 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.998180 -0.001319 0.000000 2 6 0 2.498522 0.023635 1.408352 3 6 0 2.498522 0.023635 -1.408352 4 6 0 1.015349 2.108777 0.000000 5 6 0 1.067889 -2.107369 0.000000 6 15 0 -0.679435 -0.015925 1.891387 7 15 0 -0.679435 -0.015925 -1.891387 8 8 0 1.069551 3.298926 0.000000 9 8 0 1.156778 -3.296267 0.000000 10 8 0 3.402951 0.039754 2.187077 11 8 0 3.402951 0.039754 -2.187077 12 17 0 -2.893342 -0.885196 -1.895937 13 17 0 0.078883 -1.198449 -3.852969 14 17 0 -1.193777 2.071402 -2.982128 15 17 0 -2.893342 -0.885196 1.895937 16 17 0 0.078883 -1.198449 3.852969 17 17 0 -1.193777 2.071402 2.982128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2190029 0.1558000 0.1354343 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.0156818389 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103184. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.523757855 A.U. after 13 cycles Convg = 0.6437D-08 -V/T = 2.2365 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5030. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 -0.000485338 -0.000485338 0.000228663 2 6 -0.001123663 -0.000660598 -0.000100036 3 6 -0.000660597 -0.001123663 -0.000100036 4 6 -0.000170801 -0.000170802 -0.001637449 5 6 -0.000312476 -0.000312476 0.000872112 6 15 0.002968440 0.000377713 0.001087337 7 15 0.000377713 0.002968440 0.001087337 8 8 0.000023827 0.000023827 0.001477572 9 8 0.000023919 0.000023919 -0.000913055 10 8 0.001702690 0.000117465 0.000050508 11 8 0.000117465 0.001702690 0.000050508 12 17 -0.001257218 -0.001918258 -0.001165219 13 17 0.000205832 -0.000011628 0.000228667 14 17 0.000334729 0.000185366 -0.000115178 15 17 -0.001918258 -0.001257218 -0.001165219 16 17 -0.000011628 0.000205832 0.000228667 17 17 0.000185366 0.000334729 -0.000115178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968440 RMS 0.000995138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002517890 RMS 0.000720881 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -3.74D-04 DEPred=-1.41D-04 R= 2.66D+00 SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.4482D+00 1.0185D+00 Trust test= 2.66D+00 RLast= 3.39D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00539 0.00584 0.02919 0.03488 Eigenvalues --- 0.05433 0.05456 0.05456 0.05456 0.05458 Eigenvalues --- 0.05461 0.05551 0.05672 0.05742 0.07525 Eigenvalues --- 0.07741 0.08434 0.09366 0.11071 0.12535 Eigenvalues --- 0.13338 0.13985 0.14367 0.14977 0.15471 Eigenvalues --- 0.15473 0.15711 0.17473 0.20335 0.20998 Eigenvalues --- 0.21891 0.21961 0.23308 0.23957 0.25000 Eigenvalues --- 0.26848 0.30084 0.30101 0.30384 0.30384 Eigenvalues --- 0.30789 1.47807 1.62060 1.62066 1.62772 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43314897D-04 EMin= 2.26596450D-03 Quartic linear search produced a step of 0.39389. Iteration 1 RMS(Cart)= 0.02408793 RMS(Int)= 0.00014300 Iteration 2 RMS(Cart)= 0.00016164 RMS(Int)= 0.00005877 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005877 ClnCor: largest displacement from symmetrization is 1.51D-03 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88894 0.00056 -0.00433 0.00393 -0.00026 3.88868 R2 3.88894 0.00056 -0.00433 0.00393 -0.00026 3.88868 R3 3.98764 -0.00016 -0.00074 -0.00040 -0.00114 3.98649 R4 3.98204 0.00002 -0.00042 0.00073 0.00031 3.98235 R5 4.77766 0.00018 0.00980 -0.00022 0.00971 4.78737 R6 4.77766 0.00018 0.00980 -0.00022 0.00971 4.78737 R7 2.25556 0.00171 0.00062 0.00062 0.00124 2.25680 R8 2.25556 0.00171 0.00062 0.00062 0.00124 2.25680 R9 2.25139 0.00148 0.00031 0.00062 0.00093 2.25232 R10 2.25296 0.00091 0.00034 0.00029 0.00063 2.25359 R11 4.49462 0.00252 0.00267 0.00946 0.01207 4.50669 R12 4.55938 -0.00019 0.00075 -0.00029 0.00019 4.55957 R13 4.55545 -0.00023 -0.00078 -0.00027 -0.00123 4.55423 R14 4.49462 0.00252 0.00267 0.00946 0.01207 4.50669 R15 4.55938 -0.00019 0.00075 -0.00029 0.00019 4.55957 R16 4.55545 -0.00023 -0.00078 -0.00027 -0.00123 4.55423 R17 7.16560 0.00031 0.11338 -0.01897 0.09415 7.25976 A1 1.50743 0.00085 -0.00292 0.00422 0.00144 1.50887 A2 1.55274 0.00017 -0.00060 0.00248 0.00188 1.55462 A3 1.55880 0.00021 0.00108 0.00199 0.00305 1.56184 A4 1.54266 -0.00135 -0.00445 -0.00550 -0.00998 1.53268 A5 1.55274 0.00017 -0.00060 0.00248 0.00188 1.55462 A6 1.55880 0.00021 0.00108 0.00199 0.00305 1.56184 A7 1.54266 -0.00135 -0.00445 -0.00550 -0.00998 1.53268 A8 1.58197 -0.00014 -0.00084 -0.00068 -0.00144 1.58054 A9 1.58197 -0.00014 -0.00084 -0.00068 -0.00144 1.58054 A10 1.58697 -0.00022 0.00018 -0.00344 -0.00327 1.58370 A11 1.58697 -0.00022 0.00018 -0.00343 -0.00327 1.58370 A12 1.69041 0.00186 0.01181 0.00680 0.01852 1.70893 A13 2.24106 -0.00160 0.00475 -0.00747 -0.00294 2.23811 A14 1.98504 0.00016 -0.00148 0.00052 -0.00105 1.98399 A15 2.06584 -0.00018 -0.00391 0.00030 -0.00358 2.06226 A16 1.68290 0.00089 0.00036 0.00414 0.00467 1.68758 A17 1.68806 0.00129 0.00014 0.00559 0.00582 1.69388 A18 1.69469 -0.00008 -0.00023 -0.00121 -0.00138 1.69331 A19 2.24106 -0.00160 0.00475 -0.00747 -0.00294 2.23811 A20 1.98504 0.00016 -0.00148 0.00052 -0.00105 1.98399 A21 2.06584 -0.00018 -0.00391 0.00030 -0.00358 2.06226 A22 1.68290 0.00089 0.00036 0.00414 0.00467 1.68758 A23 1.68806 0.00129 0.00014 0.00559 0.00582 1.69388 A24 1.69469 -0.00008 -0.00023 -0.00121 -0.00138 1.69331 A25 1.56888 0.00065 -0.00681 0.00447 -0.00234 1.56655 A26 1.56888 0.00065 -0.00681 0.00447 -0.00234 1.56655 A27 3.18453 -0.00002 -0.00127 0.00259 0.00136 3.18589 A28 3.18453 -0.00002 -0.00127 0.00259 0.00136 3.18589 A29 3.16605 -0.00004 -0.00048 0.00069 -0.00037 3.16568 A30 3.16873 -0.00005 -0.00109 0.00090 -0.00078 3.16795 A31 3.14308 0.00004 0.00110 0.00029 0.00139 3.14447 A32 3.14011 -0.00004 -0.00110 -0.00029 -0.00139 3.13872 A33 3.10418 0.00004 0.00035 0.00023 -0.00006 3.10413 A34 3.18336 -0.00005 -0.00123 0.00000 -0.00057 3.18278 D1 -2.67386 0.00004 -0.01423 -0.00046 -0.01472 -2.68859 D2 -0.57429 0.00010 -0.01080 -0.00047 -0.01133 -0.58561 D3 1.39801 -0.00001 -0.01508 -0.00147 -0.01649 1.38152 D4 2.05691 -0.00012 -0.01360 -0.00290 -0.01655 2.04036 D5 -2.12670 -0.00006 -0.01017 -0.00290 -0.01315 -2.13985 D6 -0.15441 -0.00017 -0.01445 -0.00391 -0.01831 -0.17272 D7 -1.11553 0.00023 -0.01323 0.00154 -0.01171 -1.12724 D8 0.98405 0.00029 -0.00980 0.00153 -0.00832 0.97573 D9 2.95634 0.00018 -0.01408 0.00053 -0.01348 2.94286 D10 0.47351 0.00001 -0.01282 -0.00221 -0.01513 0.45838 D11 2.57309 0.00007 -0.00939 -0.00222 -0.01173 2.56135 D12 -1.73780 -0.00004 -0.01367 -0.00322 -0.01690 -1.75470 D13 2.67386 -0.00004 0.01423 0.00046 0.01472 2.68859 D14 0.57429 -0.00010 0.01080 0.00047 0.01133 0.58561 D15 -1.39801 0.00001 0.01508 0.00147 0.01649 -1.38152 D16 -2.05691 0.00012 0.01360 0.00290 0.01655 -2.04036 D17 2.12670 0.00006 0.01017 0.00291 0.01315 2.13985 D18 0.15441 0.00017 0.01445 0.00391 0.01831 0.17272 D19 1.11553 -0.00023 0.01323 -0.00154 0.01171 1.12724 D20 -0.98405 -0.00029 0.00980 -0.00153 0.00832 -0.97573 D21 -2.95634 -0.00018 0.01408 -0.00053 0.01348 -2.94286 D22 -0.47351 -0.00001 0.01282 0.00221 0.01513 -0.45838 D23 -2.57309 -0.00007 0.00939 0.00222 0.01173 -2.56135 D24 1.73780 0.00004 0.01367 0.00322 0.01690 1.75470 D25 -0.30742 0.00033 0.01017 0.00259 0.01261 -0.29481 D26 -2.52937 0.00032 0.00847 0.00291 0.01131 -2.51806 D27 2.04409 0.00011 0.00864 0.00285 0.01129 2.05539 D28 0.30742 -0.00033 -0.01017 -0.00259 -0.01261 0.29481 D29 2.52937 -0.00032 -0.00847 -0.00291 -0.01131 2.51806 D30 -2.04409 -0.00011 -0.00864 -0.00285 -0.01129 -2.05539 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002518 0.002500 NO RMS Force 0.000721 0.001667 YES Maximum Displacement 0.110281 0.010000 NO RMS Displacement 0.024057 0.006667 NO Predicted change in Energy=-1.007684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.031714 -0.116312 0.002026 2 6 0 2.088072 -0.053057 0.045920 3 6 0 0.094969 1.940046 0.045920 4 6 0 0.021156 -0.126870 2.111535 5 6 0 0.093632 -0.054395 -2.103524 6 15 0 0.206829 -2.643359 -0.034418 7 15 0 -2.495333 0.058802 -0.034418 8 8 0 0.046545 -0.101481 3.302871 9 8 0 0.162983 0.014956 -3.292033 10 8 0 3.278612 0.036429 0.074790 11 8 0 0.184455 3.130585 0.074790 12 17 0 -4.070458 -1.501994 -0.912114 13 17 0 -3.315687 1.987988 -1.228973 14 17 0 -3.635411 0.492635 2.044062 15 17 0 -1.353967 -4.218485 -0.912114 16 17 0 2.136015 -3.463713 -1.228973 17 17 0 0.640662 -3.783437 2.044062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057799 0.000000 3 C 2.057799 2.818673 0.000000 4 C 2.109562 2.923072 2.923072 0.000000 5 C 2.107369 2.932218 2.932218 4.216305 0.000000 6 P 2.533369 3.202374 4.585474 3.312447 3.316135 7 P 2.533369 4.585474 3.202374 3.312447 3.316135 8 O 3.300911 3.844204 3.844204 1.191876 5.406804 9 O 3.299285 3.853897 3.853897 5.407289 1.192549 10 O 3.251303 1.194247 3.709470 3.845258 3.859715 11 O 3.251303 3.709470 1.194247 3.845258 3.859715 12 Cl 4.425334 6.398808 5.487827 5.270174 4.566689 13 Cl 4.141078 5.915388 3.641459 5.173600 4.069351 14 Cl 4.241290 6.086757 4.472506 3.709289 5.604237 15 Cl 4.425334 5.487827 6.398808 5.270174 4.566689 16 Cl 4.141078 3.641459 5.915388 5.173600 4.069351 17 Cl 4.241290 4.472506 6.086757 3.709289 5.604237 6 7 8 9 10 6 P 0.000000 7 P 3.821434 0.000000 8 O 4.198134 4.198134 0.000000 9 O 4.204833 4.204833 6.596959 0.000000 10 O 4.077872 5.775021 4.570096 4.587276 0.000000 11 O 5.775021 4.077872 4.570096 4.587276 4.375798 12 Cl 4.513120 2.384838 6.056174 5.087944 7.572949 13 Cl 5.940072 2.412820 6.017316 4.500023 6.999511 14 Cl 5.377486 2.409994 3.936289 6.567335 7.203462 15 Cl 2.384838 4.513120 6.056174 5.087944 6.367029 16 Cl 2.412820 5.940072 6.017316 4.500023 3.905933 17 Cl 2.409994 5.377486 3.936289 6.567335 5.042637 11 12 13 14 15 11 O 0.000000 12 Cl 6.367029 0.000000 13 Cl 3.905933 3.584697 0.000000 14 Cl 5.042637 3.592602 3.612626 0.000000 15 Cl 7.572949 3.841698 6.516828 6.011540 0.000000 16 Cl 6.999511 6.516828 7.709870 7.724947 3.584697 17 Cl 7.203462 6.011540 7.724947 6.047280 3.592602 16 17 16 Cl 0.000000 17 Cl 3.612626 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.985718 -0.006086 0.000000 2 6 0 2.485069 0.009841 1.409336 3 6 0 2.485069 0.009841 -1.409336 4 6 0 1.010143 2.103334 0.000000 5 6 0 1.033989 -2.112903 0.000000 6 15 0 -0.677739 -0.011499 1.910717 7 15 0 -0.677739 -0.011499 -1.910717 8 8 0 1.068266 3.293793 0.000000 9 8 0 1.109878 -3.303034 0.000000 10 8 0 3.390565 0.021821 2.187899 11 8 0 3.390565 0.021821 -2.187899 12 17 0 -2.911158 -0.847677 -1.920849 13 17 0 0.083903 -1.220473 -3.854935 14 17 0 -1.138269 2.075935 -3.023640 15 17 0 -2.911158 -0.847677 1.920849 16 17 0 0.083903 -1.220473 3.854935 17 17 0 -1.138269 2.075935 3.023640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2200260 0.1543486 0.1347651 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.4689429277 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5031. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103184. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.523904902 A.U. after 13 cycles Convg = 0.4883D-08 -V/T = 2.2366 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5031. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 -0.000957498 -0.000957498 -0.000078310 2 6 -0.000006689 -0.000225757 0.000014333 3 6 -0.000225757 -0.000006689 0.000014333 4 6 0.000103237 0.000103237 -0.000571720 5 6 0.000046762 0.000046762 0.000220328 6 15 0.001780015 0.000592875 0.000692368 7 15 0.000592875 0.001780015 0.000692368 8 8 -0.000068253 -0.000068253 0.000491781 9 8 -0.000083957 -0.000083957 -0.000230650 10 8 0.000378156 0.000019030 -0.000014268 11 8 0.000019030 0.000378156 -0.000014268 12 17 -0.000614586 -0.001144668 -0.000667382 13 17 0.000150641 -0.000271411 0.000253930 14 17 0.000192119 0.000109984 -0.000194696 15 17 -0.001144668 -0.000614586 -0.000667382 16 17 -0.000271411 0.000150641 0.000253930 17 17 0.000109984 0.000192119 -0.000194696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780015 RMS 0.000555009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001401787 RMS 0.000351266 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.47D-04 DEPred=-1.01D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.4482D+00 3.7753D-01 Trust test= 1.46D+00 RLast= 1.26D-01 DXMaxT set to 1.46D+00 Eigenvalues --- 0.00224 0.00535 0.00657 0.02934 0.03513 Eigenvalues --- 0.05420 0.05448 0.05456 0.05456 0.05456 Eigenvalues --- 0.05458 0.05478 0.05716 0.05780 0.07424 Eigenvalues --- 0.07823 0.08170 0.09081 0.11258 0.11451 Eigenvalues --- 0.13226 0.14081 0.14312 0.14387 0.15460 Eigenvalues --- 0.15471 0.15657 0.16025 0.17852 0.20939 Eigenvalues --- 0.20996 0.21885 0.23126 0.24032 0.25000 Eigenvalues --- 0.26872 0.29604 0.30110 0.30384 0.30384 Eigenvalues --- 0.30614 1.47698 1.62046 1.62060 1.62838 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.75560136D-05. DIIS coeffs: 1.61297 -0.61297 Iteration 1 RMS(Cart)= 0.01393047 RMS(Int)= 0.00005256 Iteration 2 RMS(Cart)= 0.00006052 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001943 ClnCor: largest displacement from symmetrization is 3.03D-03 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88868 0.00036 -0.00016 0.00177 0.00133 3.89001 R2 3.88868 0.00036 -0.00016 0.00177 0.00133 3.89001 R3 3.98649 -0.00008 -0.00070 -0.00016 -0.00086 3.98563 R4 3.98235 0.00001 0.00019 0.00007 0.00027 3.98262 R5 4.78737 -0.00027 0.00595 -0.00395 0.00169 4.78907 R6 4.78737 -0.00027 0.00595 -0.00394 0.00169 4.78907 R7 2.25680 0.00038 0.00076 -0.00021 0.00055 2.25735 R8 2.25680 0.00038 0.00076 -0.00021 0.00055 2.25735 R9 2.25232 0.00049 0.00057 0.00000 0.00057 2.25289 R10 2.25359 0.00022 0.00038 -0.00009 0.00029 2.25388 R11 4.50669 0.00140 0.00740 0.00343 0.01093 4.51762 R12 4.55957 -0.00039 0.00012 -0.00150 -0.00087 4.55870 R13 4.55423 -0.00024 -0.00075 -0.00060 -0.00097 4.55326 R14 4.50669 0.00140 0.00740 0.00343 0.01093 4.51762 R15 4.55957 -0.00039 0.00012 -0.00150 -0.00087 4.55870 R16 4.55423 -0.00024 -0.00075 -0.00060 -0.00097 4.55326 R17 7.25976 -0.00002 0.05771 -0.04143 0.01686 7.27662 A1 1.50887 0.00025 0.00088 0.00049 0.00119 1.51006 A2 1.55462 0.00003 0.00115 -0.00034 0.00080 1.55543 A3 1.56184 0.00006 0.00187 -0.00043 0.00141 1.56326 A4 1.53268 -0.00062 -0.00612 -0.00048 -0.00646 1.52622 A5 1.55462 0.00003 0.00115 -0.00035 0.00080 1.55543 A6 1.56184 0.00006 0.00187 -0.00044 0.00141 1.56326 A7 1.53268 -0.00062 -0.00612 -0.00048 -0.00646 1.52622 A8 1.58054 -0.00003 -0.00088 0.00092 0.00006 1.58060 A9 1.58054 -0.00003 -0.00088 0.00091 0.00006 1.58060 A10 1.58370 -0.00006 -0.00201 -0.00020 -0.00219 1.58151 A11 1.58370 -0.00006 -0.00201 -0.00021 -0.00219 1.58151 A12 1.70893 0.00100 0.01135 0.00047 0.01174 1.72067 A13 2.23811 -0.00082 -0.00180 -0.00501 -0.00667 2.23145 A14 1.98399 0.00018 -0.00064 0.00122 0.00065 1.98464 A15 2.06226 0.00000 -0.00219 0.00250 0.00044 2.06270 A16 1.68758 0.00035 0.00286 0.00029 0.00302 1.69060 A17 1.69388 0.00062 0.00357 0.00240 0.00584 1.69972 A18 1.69331 -0.00013 -0.00085 -0.00086 -0.00194 1.69137 A19 2.23811 -0.00082 -0.00180 -0.00502 -0.00667 2.23145 A20 1.98399 0.00018 -0.00064 0.00122 0.00065 1.98464 A21 2.06226 0.00000 -0.00219 0.00250 0.00044 2.06270 A22 1.68758 0.00035 0.00286 0.00029 0.00302 1.69060 A23 1.69388 0.00062 0.00357 0.00240 0.00584 1.69972 A24 1.69331 -0.00013 -0.00085 -0.00086 -0.00194 1.69137 A25 1.56655 0.00031 -0.00143 0.00410 0.00250 1.56905 A26 1.56655 0.00031 -0.00143 0.00410 0.00250 1.56905 A27 3.18589 -0.00002 0.00083 -0.00119 -0.00043 3.18546 A28 3.18589 -0.00002 0.00083 -0.00119 -0.00043 3.18546 A29 3.16568 -0.00017 -0.00023 -0.00461 -0.00374 3.16194 A30 3.16795 -0.00018 -0.00048 -0.00476 -0.00403 3.16391 A31 3.14447 -0.00003 0.00085 -0.00121 -0.00036 3.14411 A32 3.13872 0.00003 -0.00085 0.00121 0.00036 3.13908 A33 3.10413 0.00016 -0.00004 0.00444 0.00561 3.10973 A34 3.18278 -0.00017 -0.00035 -0.00447 -0.00614 3.17664 D1 -2.68859 0.00005 -0.00903 0.00276 -0.00622 -2.69481 D2 -0.58561 0.00001 -0.00694 -0.00022 -0.00710 -0.59271 D3 1.38152 -0.00003 -0.01011 0.00132 -0.00889 1.37263 D4 2.04036 0.00003 -0.01014 0.00314 -0.00696 2.03340 D5 -2.13985 -0.00001 -0.00806 0.00017 -0.00783 -2.14768 D6 -0.17272 -0.00005 -0.01122 0.00170 -0.00962 -0.18234 D7 -1.12724 0.00010 -0.00718 0.00233 -0.00480 -1.13204 D8 0.97573 0.00006 -0.00510 -0.00065 -0.00567 0.97006 D9 2.94286 0.00003 -0.00826 0.00089 -0.00746 2.93540 D10 0.45838 0.00005 -0.00928 0.00210 -0.00717 0.45121 D11 2.56135 0.00001 -0.00719 -0.00088 -0.00804 2.55331 D12 -1.75470 -0.00003 -0.01036 0.00065 -0.00983 -1.76453 D13 2.68859 -0.00005 0.00903 -0.00276 0.00622 2.69481 D14 0.58561 -0.00001 0.00694 0.00022 0.00710 0.59271 D15 -1.38152 0.00003 0.01011 -0.00132 0.00889 -1.37263 D16 -2.04036 -0.00003 0.01014 -0.00315 0.00696 -2.03340 D17 2.13985 0.00001 0.00806 -0.00018 0.00783 2.14768 D18 0.17272 0.00005 0.01122 -0.00171 0.00962 0.18234 D19 1.12724 -0.00010 0.00718 -0.00232 0.00480 1.13204 D20 -0.97573 -0.00006 0.00510 0.00066 0.00567 -0.97006 D21 -2.94286 -0.00002 0.00826 -0.00088 0.00746 -2.93540 D22 -0.45838 -0.00005 0.00928 -0.00210 0.00717 -0.45121 D23 -2.56135 -0.00001 0.00719 0.00088 0.00804 -2.55331 D24 1.75470 0.00003 0.01036 -0.00065 0.00983 1.76453 D25 -0.29481 0.00014 0.00773 -0.00120 0.00644 -0.28837 D26 -2.51806 0.00012 0.00693 0.00043 0.00721 -2.51085 D27 2.05539 0.00012 0.00692 0.00094 0.00795 2.06333 D28 0.29481 -0.00014 -0.00773 0.00120 -0.00644 0.28837 D29 2.51806 -0.00012 -0.00693 -0.00043 -0.00721 2.51085 D30 -2.05539 -0.00012 -0.00692 -0.00094 -0.00795 -2.06333 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001402 0.002500 YES RMS Force 0.000351 0.001667 YES Maximum Displacement 0.067099 0.010000 NO RMS Displacement 0.013920 0.006667 NO Predicted change in Energy=-4.137280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.028175 -0.119851 0.005216 2 6 0 2.085256 -0.057820 0.050029 3 6 0 0.090206 1.937230 0.050029 4 6 0 0.015066 -0.132960 2.114241 5 6 0 0.088141 -0.059885 -2.100587 6 15 0 0.218240 -2.646673 -0.034154 7 15 0 -2.498647 0.070214 -0.034154 8 8 0 0.034283 -0.113743 3.306108 9 8 0 0.151282 0.003256 -3.289943 10 8 0 3.276170 0.030452 0.079174 11 8 0 0.178477 3.128144 0.079174 12 17 0 -4.074356 -1.499582 -0.910492 13 17 0 -3.307961 1.995592 -1.241386 14 17 0 -3.637864 0.528142 2.039027 15 17 0 -1.351555 -4.222382 -0.910492 16 17 0 2.143618 -3.455987 -1.241386 17 17 0 0.676169 -3.785890 2.039027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058504 0.000000 3 C 2.058504 2.821427 0.000000 4 C 2.109107 2.924433 2.924433 0.000000 5 C 2.107510 2.934897 2.934897 4.216095 0.000000 6 P 2.534265 3.192960 4.586463 3.312950 3.313388 7 P 2.534265 4.586463 3.192960 3.312950 3.313388 8 O 3.300904 3.848593 3.848593 1.192176 5.407232 9 O 3.299754 3.859974 3.859974 5.407616 1.192703 10 O 3.252312 1.194537 3.713088 3.847467 3.863037 11 O 3.252312 3.713088 1.194537 3.847467 3.863037 12 Cl 4.424131 6.398601 5.484327 5.266881 4.562393 13 Cl 4.142332 5.913632 3.635752 5.180104 4.061615 14 Cl 4.242184 6.087165 4.454228 3.713033 5.600473 15 Cl 4.424131 5.484327 6.398601 5.266881 4.562393 16 Cl 4.142332 3.635752 5.913632 5.180104 4.061615 17 Cl 4.242184 4.454228 6.087165 3.713033 5.600473 6 7 8 9 10 6 P 0.000000 7 P 3.842258 0.000000 8 O 4.196061 4.196061 0.000000 9 O 4.198424 4.198424 6.598126 0.000000 10 O 4.065806 5.776066 4.576432 4.595282 0.000000 11 O 5.776066 4.065806 4.576432 4.595282 4.380799 12 Cl 4.528815 2.390624 6.048237 5.077038 7.573023 13 Cl 5.953329 2.412360 6.024914 4.486908 6.996888 14 Cl 5.408056 2.409481 3.937280 6.559806 7.203651 15 Cl 2.390624 4.528815 6.048237 5.077038 6.362536 16 Cl 2.412360 5.953329 6.024914 4.486908 3.896383 17 Cl 2.409481 5.408056 3.937280 6.559806 5.016522 11 12 13 14 15 11 O 0.000000 12 Cl 6.362536 0.000000 13 Cl 3.896383 3.593478 0.000000 14 Cl 5.016522 3.605808 3.608789 0.000000 15 Cl 7.573023 3.850622 6.526884 6.041056 0.000000 16 Cl 6.996888 6.526884 7.709697 7.749835 3.593478 17 Cl 7.203651 6.041056 7.749835 6.100964 3.605808 16 17 16 Cl 0.000000 17 Cl 3.608789 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.978308 -0.009732 0.000000 2 6 0 2.477410 -0.004901 1.410714 3 6 0 2.477410 -0.004901 -1.410714 4 6 0 1.016027 2.099037 0.000000 5 6 0 1.006918 -2.117048 0.000000 6 15 0 -0.674490 -0.005018 1.921129 7 15 0 -0.674490 -0.005018 -1.921129 8 8 0 1.074984 3.289755 0.000000 9 8 0 1.064459 -3.308362 0.000000 10 8 0 3.382386 0.000109 2.190400 11 8 0 3.382386 0.000109 -2.190400 12 17 0 -2.921279 -0.821721 -1.925311 13 17 0 0.082207 -1.232869 -3.854848 14 17 0 -1.100767 2.080275 -3.050482 15 17 0 -2.921279 -0.821721 1.925311 16 17 0 0.082207 -1.232869 3.854848 17 17 0 -1.100767 2.080275 3.050482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2207508 0.1536007 0.1344977 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.2728403224 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5031. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103184. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.523957843 A.U. after 13 cycles Convg = 0.3770D-08 -V/T = 2.2366 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5031. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 -0.000311741 -0.000311741 -0.000052291 2 6 0.000431449 -0.000058969 -0.000003393 3 6 -0.000058969 0.000431449 -0.000003393 4 6 -0.000106387 -0.000106387 0.000129830 5 6 -0.000110515 -0.000110515 -0.000165240 6 15 0.000713024 0.000281274 0.000265468 7 15 0.000281274 0.000713024 0.000265468 8 8 0.000035116 0.000035116 -0.000120252 9 8 0.000017562 0.000017562 0.000136897 10 8 -0.000290707 0.000019833 -0.000015011 11 8 0.000019833 -0.000290707 -0.000015011 12 17 -0.000126425 -0.000343570 -0.000191955 13 17 0.000106537 -0.000373324 0.000235258 14 17 0.000105105 0.000011740 -0.000254839 15 17 -0.000343570 -0.000126425 -0.000191955 16 17 -0.000373324 0.000106536 0.000235258 17 17 0.000011740 0.000105105 -0.000254839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713024 RMS 0.000246396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000450119 RMS 0.000138603 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -5.29D-05 DEPred=-4.14D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 5.27D-02 DXNew= 2.4482D+00 1.5800D-01 Trust test= 1.28D+00 RLast= 5.27D-02 DXMaxT set to 1.46D+00 Eigenvalues --- 0.00228 0.00536 0.00645 0.02956 0.03467 Eigenvalues --- 0.05314 0.05456 0.05456 0.05456 0.05458 Eigenvalues --- 0.05462 0.05680 0.05729 0.05791 0.06927 Eigenvalues --- 0.07868 0.07908 0.08687 0.11376 0.11388 Eigenvalues --- 0.13129 0.13648 0.14132 0.14410 0.15230 Eigenvalues --- 0.15471 0.15484 0.15716 0.17617 0.20826 Eigenvalues --- 0.20958 0.21860 0.23622 0.24070 0.25000 Eigenvalues --- 0.26949 0.29327 0.30113 0.30384 0.30384 Eigenvalues --- 0.30530 1.49052 1.62032 1.62060 1.63167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-4.06796987D-06. DIIS coeffs: 1.41630 -0.56039 0.14409 Iteration 1 RMS(Cart)= 0.00365009 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 ClnCor: largest displacement from symmetrization is 1.98D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89001 0.00014 0.00059 0.00079 0.00157 3.89158 R2 3.89001 0.00014 0.00059 0.00079 0.00157 3.89158 R3 3.98563 0.00001 -0.00019 0.00019 -0.00001 3.98563 R4 3.98262 0.00002 0.00007 0.00017 0.00024 3.98285 R5 4.78907 -0.00028 -0.00069 -0.00188 -0.00237 4.78670 R6 4.78907 -0.00028 -0.00069 -0.00189 -0.00237 4.78670 R7 2.25735 -0.00029 0.00005 -0.00015 -0.00010 2.25725 R8 2.25735 -0.00029 0.00005 -0.00015 -0.00010 2.25725 R9 2.25289 -0.00012 0.00010 -0.00005 0.00005 2.25294 R10 2.25388 -0.00014 0.00003 -0.00004 -0.00001 2.25387 R11 4.51762 0.00038 0.00281 0.00072 0.00345 4.52108 R12 4.55870 -0.00045 -0.00039 -0.00169 -0.00244 4.55626 R13 4.55326 -0.00027 -0.00023 -0.00112 -0.00158 4.55168 R14 4.51762 0.00038 0.00281 0.00072 0.00345 4.52108 R15 4.55870 -0.00045 -0.00039 -0.00169 -0.00244 4.55626 R16 4.55326 -0.00027 -0.00023 -0.00112 -0.00158 4.55168 R17 7.27662 -0.00012 -0.00655 -0.01925 -0.02619 7.25043 A1 1.51006 -0.00002 0.00029 0.00008 0.00048 1.51054 A2 1.55543 0.00006 0.00006 0.00102 0.00109 1.55651 A3 1.56326 0.00004 0.00015 0.00058 0.00074 1.56399 A4 1.52622 -0.00010 -0.00125 0.00009 -0.00126 1.52496 A5 1.55543 0.00006 0.00006 0.00102 0.00109 1.55651 A6 1.56326 0.00004 0.00015 0.00059 0.00074 1.56399 A7 1.52622 -0.00010 -0.00125 0.00009 -0.00126 1.52496 A8 1.58060 -0.00004 0.00023 -0.00032 -0.00009 1.58051 A9 1.58060 -0.00004 0.00023 -0.00032 -0.00009 1.58051 A10 1.58151 -0.00006 -0.00044 -0.00112 -0.00156 1.57995 A11 1.58151 -0.00006 -0.00044 -0.00112 -0.00156 1.57995 A12 1.72067 0.00023 0.00222 -0.00025 0.00204 1.72271 A13 2.23145 -0.00016 -0.00235 -0.00186 -0.00432 2.22713 A14 1.98464 0.00012 0.00042 0.00057 0.00093 1.98557 A15 2.06270 0.00009 0.00070 0.00125 0.00187 2.06457 A16 1.69060 -0.00002 0.00059 -0.00018 0.00051 1.69111 A17 1.69972 0.00007 0.00159 0.00069 0.00236 1.70208 A18 1.69137 -0.00011 -0.00061 -0.00036 -0.00082 1.69055 A19 2.23145 -0.00016 -0.00235 -0.00186 -0.00432 2.22713 A20 1.98464 0.00012 0.00042 0.00057 0.00093 1.98557 A21 2.06270 0.00009 0.00070 0.00125 0.00187 2.06457 A22 1.69060 -0.00002 0.00059 -0.00018 0.00051 1.69111 A23 1.69972 0.00007 0.00159 0.00069 0.00236 1.70208 A24 1.69137 -0.00011 -0.00061 -0.00036 -0.00082 1.69055 A25 1.56905 0.00005 0.00138 0.00173 0.00320 1.57225 A26 1.56905 0.00005 0.00138 0.00173 0.00320 1.57225 A27 3.18546 0.00009 -0.00038 0.00136 0.00103 3.18649 A28 3.18546 0.00009 -0.00038 0.00136 0.00103 3.18649 A29 3.16194 0.00006 -0.00150 0.00289 0.00061 3.16255 A30 3.16391 0.00006 -0.00157 0.00292 0.00058 3.16449 A31 3.14411 0.00000 -0.00035 0.00023 -0.00012 3.14399 A32 3.13908 0.00000 0.00035 -0.00023 0.00012 3.13919 A33 3.10973 -0.00006 0.00234 -0.00254 -0.00105 3.10868 A34 3.17664 0.00006 -0.00247 0.00262 0.00099 3.17763 D1 -2.69481 0.00004 -0.00047 0.00143 0.00092 -2.69389 D2 -0.59271 -0.00001 -0.00132 0.00000 -0.00136 -0.59407 D3 1.37263 -0.00001 -0.00132 0.00082 -0.00043 1.37219 D4 2.03340 -0.00001 -0.00051 0.00039 -0.00016 2.03325 D5 -2.14768 -0.00007 -0.00137 -0.00104 -0.00244 -2.15012 D6 -0.18234 -0.00006 -0.00137 -0.00022 -0.00151 -0.18386 D7 -1.13204 0.00009 -0.00031 0.00206 0.00172 -1.13032 D8 0.97006 0.00003 -0.00116 0.00063 -0.00056 0.96950 D9 2.93540 0.00004 -0.00116 0.00146 0.00036 2.93576 D10 0.45121 0.00003 -0.00080 0.00076 -0.00008 0.45114 D11 2.55331 -0.00003 -0.00166 -0.00067 -0.00236 2.55095 D12 -1.76453 -0.00002 -0.00166 0.00015 -0.00143 -1.76597 D13 2.69481 -0.00004 0.00047 -0.00143 -0.00092 2.69389 D14 0.59271 0.00001 0.00132 0.00000 0.00136 0.59407 D15 -1.37263 0.00001 0.00132 -0.00082 0.00043 -1.37219 D16 -2.03340 0.00001 0.00051 -0.00039 0.00016 -2.03325 D17 2.14768 0.00007 0.00137 0.00104 0.00244 2.15012 D18 0.18234 0.00006 0.00137 0.00022 0.00151 0.18386 D19 1.13204 -0.00009 0.00031 -0.00207 -0.00172 1.13032 D20 -0.97006 -0.00003 0.00116 -0.00064 0.00056 -0.96950 D21 -2.93540 -0.00004 0.00116 -0.00146 -0.00036 -2.93576 D22 -0.45121 -0.00003 0.00080 -0.00076 0.00008 -0.45114 D23 -2.55331 0.00003 0.00166 0.00067 0.00236 -2.55095 D24 1.76453 0.00002 0.00166 -0.00015 0.00143 1.76597 D25 -0.28837 0.00002 0.00086 -0.00051 0.00040 -0.28797 D26 -2.51085 -0.00001 0.00137 0.00024 0.00169 -2.50915 D27 2.06333 0.00010 0.00168 0.00054 0.00213 2.06546 D28 0.28837 -0.00002 -0.00086 0.00051 -0.00040 0.28797 D29 2.51085 0.00001 -0.00137 -0.00024 -0.00169 2.50915 D30 -2.06333 -0.00010 -0.00168 -0.00054 -0.00213 -2.06546 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000450 0.002500 YES RMS Force 0.000139 0.001667 YES Maximum Displacement 0.011851 0.010000 NO RMS Displacement 0.003651 0.006667 YES Predicted change in Energy=-7.025136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.027813 -0.120213 0.007226 2 6 0 2.085772 -0.058625 0.050569 3 6 0 0.089401 1.937745 0.050569 4 6 0 0.013954 -0.134072 2.116237 5 6 0 0.084810 -0.063217 -2.098868 6 15 0 0.220366 -2.645579 -0.032706 7 15 0 -2.497553 0.072339 -0.032706 8 8 0 0.033584 -0.114443 3.308119 9 8 0 0.147070 -0.000957 -3.288309 10 8 0 3.276584 0.030603 0.078774 11 8 0 0.178628 3.128558 0.078774 12 17 0 -4.068084 -1.503110 -0.913165 13 17 0 -3.306431 1.994445 -1.242862 14 17 0 -3.640153 0.533582 2.036904 15 17 0 -1.355083 -4.216111 -0.913165 16 17 0 2.142472 -3.454457 -1.242862 17 17 0 0.681609 -3.788179 2.036904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059336 0.000000 3 C 2.059336 2.823294 0.000000 4 C 2.109103 2.926620 2.926620 0.000000 5 C 2.107635 2.936656 2.936656 4.216296 0.000000 6 P 2.533011 3.190455 4.585951 3.311832 3.309984 7 P 2.533011 4.585951 3.190455 3.311832 3.309984 8 O 3.300903 3.850483 3.850483 1.192204 5.407471 9 O 3.299848 3.861347 3.861347 5.407824 1.192696 10 O 3.253057 1.194484 3.714314 3.850082 3.865016 11 O 3.253057 3.714314 1.194484 3.850082 3.865016 12 Cl 4.419943 6.394158 5.482057 5.264464 4.552550 13 Cl 4.141459 5.913029 3.634261 5.180646 4.057984 14 Cl 4.242760 6.089536 4.452726 3.715448 5.597867 15 Cl 4.419943 5.482057 6.394158 5.264464 4.552550 16 Cl 4.141459 3.634261 5.913029 5.180646 4.057984 17 Cl 4.242760 4.452726 6.089536 3.715448 5.597867 6 7 8 9 10 6 P 0.000000 7 P 3.843717 0.000000 8 O 4.195551 4.195551 0.000000 9 O 4.195039 4.195039 6.598380 0.000000 10 O 4.063846 5.775364 4.578947 4.596967 0.000000 11 O 5.775364 4.063846 4.578947 4.596967 4.381170 12 Cl 4.524516 2.392450 6.047422 5.066093 7.568379 13 Cl 5.952529 2.411069 6.026154 4.482427 6.995676 14 Cl 5.412389 2.408644 3.941100 6.556423 7.206144 15 Cl 2.392450 4.524516 6.047422 5.066093 6.361671 16 Cl 2.411069 5.952529 6.026154 4.482427 3.895969 17 Cl 2.408644 5.412389 3.941100 6.556423 5.015103 11 12 13 14 15 11 O 0.000000 12 Cl 6.361671 0.000000 13 Cl 3.895969 3.594677 0.000000 14 Cl 5.015103 3.610283 3.605878 0.000000 15 Cl 7.568379 3.836763 6.518241 6.040201 0.000000 16 Cl 6.995676 6.518241 7.705912 7.752423 3.594677 17 Cl 7.206144 6.040201 7.752423 6.111894 3.610283 16 17 16 Cl 0.000000 17 Cl 3.605878 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.977354 -0.010695 0.000000 2 6 0 2.476726 -0.012165 1.411647 3 6 0 2.476726 -0.012165 -1.411647 4 6 0 1.020797 2.097961 0.000000 5 6 0 0.994977 -2.118256 0.000000 6 15 0 -0.672650 -0.001307 1.921859 7 15 0 -0.672650 -0.001307 -1.921859 8 8 0 1.084168 3.288480 0.000000 9 8 0 1.047436 -3.309798 0.000000 10 8 0 3.382289 -0.011025 2.190585 11 8 0 3.382289 -0.011025 -2.190585 12 17 0 -2.922516 -0.814885 -1.918381 13 17 0 0.077999 -1.234449 -3.852956 14 17 0 -1.092371 2.081778 -3.055947 15 17 0 -2.922516 -0.814885 1.918381 16 17 0 0.077999 -1.234449 3.852956 17 17 0 -1.092371 2.081778 3.055947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2209183 0.1536159 0.1345687 Standard basis: LANL2MB (5D, 7F) There are 51 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.3562048697 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 1.79D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5031. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 51 34 NBsUse= 85 1.00D-06 NBFU= 51 34 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103184. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -617.523969159 A.U. after 12 cycles Convg = 0.7743D-08 -V/T = 2.2366 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5031. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 -0.000217954 -0.000217954 -0.000030529 2 6 0.000173494 0.000078615 -0.000001319 3 6 0.000078615 0.000173494 -0.000001319 4 6 0.000090542 0.000090542 0.000172681 5 6 0.000084564 0.000084564 -0.000133891 6 15 0.000238963 0.000119540 0.000086441 7 15 0.000119540 0.000238963 0.000086441 8 8 -0.000030860 -0.000030860 -0.000163906 9 8 -0.000042432 -0.000042432 0.000131194 10 8 -0.000222394 -0.000015551 -0.000013100 11 8 -0.000015551 -0.000222394 -0.000013100 12 17 -0.000033786 -0.000052831 -0.000027631 13 17 0.000036246 -0.000222669 0.000121666 14 17 0.000030054 -0.000013543 -0.000153830 15 17 -0.000052831 -0.000033786 -0.000027631 16 17 -0.000222669 0.000036246 0.000121666 17 17 -0.000013543 0.000030054 -0.000153830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238963 RMS 0.000120806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000249500 RMS 0.000079727 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.13D-05 DEPred=-7.03D-06 R= 1.61D+00 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 2.4482D+00 9.0137D-02 Trust test= 1.61D+00 RLast= 3.00D-02 DXMaxT set to 1.46D+00 Eigenvalues --- 0.00219 0.00504 0.00537 0.02968 0.03329 Eigenvalues --- 0.05342 0.05409 0.05456 0.05456 0.05456 Eigenvalues --- 0.05459 0.05483 0.05722 0.05792 0.07192 Eigenvalues --- 0.07873 0.08039 0.09522 0.11091 0.11400 Eigenvalues --- 0.12612 0.13433 0.14138 0.14416 0.14987 Eigenvalues --- 0.15471 0.15478 0.15696 0.17506 0.20737 Eigenvalues --- 0.20928 0.21842 0.23853 0.24072 0.25000 Eigenvalues --- 0.27569 0.27841 0.30112 0.30354 0.30384 Eigenvalues --- 0.30384 1.48464 1.62041 1.62060 1.62898 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.05978762D-06. DIIS coeffs: 1.23150 -0.01276 -0.43744 0.21871 Iteration 1 RMS(Cart)= 0.00227443 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000807 ClnCor: largest displacement from symmetrization is 2.21D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89158 -0.00005 0.00071 -0.00051 0.00019 3.89177 R2 3.89158 -0.00005 0.00071 -0.00051 0.00019 3.89177 R3 3.98563 0.00001 0.00006 0.00003 0.00009 3.98572 R4 3.98285 0.00000 0.00004 0.00002 0.00007 3.98292 R5 4.78670 -0.00012 -0.00230 0.00028 -0.00204 4.78466 R6 4.78670 -0.00012 -0.00230 0.00028 -0.00204 4.78466 R7 2.25725 -0.00022 -0.00017 -0.00001 -0.00018 2.25706 R8 2.25725 -0.00022 -0.00017 -0.00001 -0.00018 2.25706 R9 2.25294 -0.00016 -0.00007 -0.00003 -0.00010 2.25284 R10 2.25387 -0.00014 -0.00008 -0.00002 -0.00010 2.25377 R11 4.52108 0.00007 0.00055 0.00027 0.00084 4.52191 R12 4.55626 -0.00025 -0.00080 -0.00074 -0.00150 4.55476 R13 4.55168 -0.00015 -0.00031 -0.00059 -0.00089 4.55078 R14 4.52108 0.00007 0.00055 0.00027 0.00084 4.52191 R15 4.55626 -0.00025 -0.00080 -0.00074 -0.00150 4.55476 R16 4.55168 -0.00015 -0.00031 -0.00059 -0.00089 4.55078 R17 7.25043 -0.00005 -0.02297 0.00326 -0.01968 7.23075 A1 1.51054 -0.00017 0.00006 -0.00056 -0.00052 1.51003 A2 1.55651 -0.00002 0.00002 0.00005 0.00006 1.55657 A3 1.56399 -0.00003 -0.00019 -0.00011 -0.00029 1.56370 A4 1.52496 0.00009 0.00048 0.00001 0.00050 1.52546 A5 1.55651 -0.00002 0.00002 0.00005 0.00006 1.55657 A6 1.56399 -0.00003 -0.00019 -0.00011 -0.00029 1.56370 A7 1.52496 0.00009 0.00048 0.00001 0.00050 1.52546 A8 1.58051 0.00003 0.00031 0.00019 0.00048 1.58099 A9 1.58051 0.00003 0.00031 0.00019 0.00048 1.58099 A10 1.57995 0.00001 -0.00012 -0.00014 -0.00027 1.57968 A11 1.57995 0.00001 -0.00012 -0.00014 -0.00027 1.57968 A12 1.72271 -0.00001 -0.00101 0.00054 -0.00047 1.72224 A13 2.22713 0.00002 -0.00181 0.00016 -0.00163 2.22549 A14 1.98557 0.00008 0.00059 0.00015 0.00073 1.98631 A15 2.06457 0.00009 0.00131 0.00028 0.00159 2.06617 A16 1.69111 -0.00009 -0.00024 -0.00036 -0.00063 1.69048 A17 1.70208 -0.00008 0.00055 -0.00019 0.00036 1.70244 A18 1.69055 -0.00008 -0.00031 -0.00022 -0.00054 1.69000 A19 2.22713 0.00002 -0.00181 0.00016 -0.00163 2.22549 A20 1.98557 0.00008 0.00059 0.00015 0.00073 1.98631 A21 2.06457 0.00009 0.00131 0.00028 0.00159 2.06617 A22 1.69111 -0.00009 -0.00024 -0.00036 -0.00063 1.69048 A23 1.70208 -0.00008 0.00055 -0.00019 0.00036 1.70244 A24 1.69055 -0.00008 -0.00031 -0.00022 -0.00054 1.69000 A25 1.57225 -0.00002 0.00180 -0.00013 0.00167 1.57392 A26 1.57225 -0.00002 0.00180 -0.00013 0.00167 1.57392 A27 3.18649 0.00000 -0.00015 0.00036 0.00020 3.18669 A28 3.18649 0.00000 -0.00015 0.00036 0.00020 3.18669 A29 3.16255 -0.00007 -0.00060 -0.00029 -0.00080 3.16175 A30 3.16449 -0.00006 -0.00058 -0.00014 -0.00068 3.16381 A31 3.14399 0.00000 -0.00041 0.00033 -0.00008 3.14391 A32 3.13919 0.00000 0.00041 -0.00033 0.00008 3.13927 A33 3.10868 0.00006 0.00100 0.00020 0.00130 3.10998 A34 3.17763 -0.00006 -0.00099 -0.00008 -0.00112 3.17652 D1 -2.69389 0.00002 0.00207 -0.00096 0.00111 -2.69277 D2 -0.59407 -0.00002 0.00061 -0.00122 -0.00061 -0.59468 D3 1.37219 0.00001 0.00156 -0.00120 0.00035 1.37255 D4 2.03325 0.00004 0.00206 -0.00100 0.00107 2.03432 D5 -2.15012 0.00000 0.00060 -0.00125 -0.00065 -2.15078 D6 -0.18386 0.00003 0.00155 -0.00124 0.00031 -0.18355 D7 -1.13032 -0.00001 0.00191 -0.00107 0.00084 -1.12948 D8 0.96950 -0.00005 0.00045 -0.00133 -0.00088 0.96861 D9 2.93576 -0.00002 0.00140 -0.00131 0.00008 2.93584 D10 0.45114 0.00000 0.00172 -0.00123 0.00051 0.45165 D11 2.55095 -0.00003 0.00026 -0.00148 -0.00121 2.54975 D12 -1.76597 -0.00001 0.00121 -0.00147 -0.00025 -1.76621 D13 2.69389 -0.00002 -0.00207 0.00096 -0.00111 2.69277 D14 0.59407 0.00002 -0.00061 0.00122 0.00061 0.59468 D15 -1.37219 -0.00001 -0.00156 0.00120 -0.00035 -1.37255 D16 -2.03325 -0.00004 -0.00206 0.00100 -0.00107 -2.03432 D17 2.15012 0.00000 -0.00060 0.00125 0.00065 2.15078 D18 0.18386 -0.00003 -0.00155 0.00124 -0.00031 0.18355 D19 1.13032 0.00001 -0.00191 0.00107 -0.00084 1.12948 D20 -0.96950 0.00005 -0.00045 0.00133 0.00088 -0.96861 D21 -2.93576 0.00002 -0.00140 0.00131 -0.00008 -2.93584 D22 -0.45114 0.00000 -0.00172 0.00123 -0.00051 -0.45165 D23 -2.55095 0.00003 -0.00026 0.00148 0.00121 -2.54975 D24 1.76597 0.00001 -0.00121 0.00147 0.00025 1.76621 D25 -0.28797 0.00000 -0.00126 0.00084 -0.00040 -0.28837 D26 -2.50915 -0.00004 -0.00050 0.00090 0.00040 -2.50875 D27 2.06546 0.00007 -0.00024 0.00120 0.00100 2.06646 D28 0.28797 0.00000 0.00126 -0.00084 0.00040 0.28837 D29 2.50915 0.00004 0.00050 -0.00090 -0.00040 2.50875 D30 -2.06546 -0.00007 0.00024 -0.00120 -0.00100 -2.06646 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000250 0.002500 YES RMS Force 0.000080 0.001667 YES Maximum Displacement 0.008429 0.010000 YES RMS Displacement 0.002275 0.006667 YES Predicted change in Energy=-1.865063D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0593 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0593 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1091 -DE/DX = 0.0 ! ! R4 R(1,5) 2.1076 -DE/DX = 0.0 ! ! R5 R(1,6) 2.533 -DE/DX = -0.0001 ! ! R6 R(1,7) 2.533 -DE/DX = -0.0001 ! ! R7 R(2,10) 1.1945 -DE/DX = -0.0002 ! ! R8 R(3,11) 1.1945 -DE/DX = -0.0002 ! ! R9 R(4,8) 1.1922 -DE/DX = -0.0002 ! ! R10 R(5,9) 1.1927 -DE/DX = -0.0001 ! ! R11 R(6,15) 2.3925 -DE/DX = 0.0001 ! ! R12 R(6,16) 2.4111 -DE/DX = -0.0002 ! ! R13 R(6,17) 2.4086 -DE/DX = -0.0002 ! ! R14 R(7,12) 2.3925 -DE/DX = 0.0001 ! ! R15 R(7,13) 2.4111 -DE/DX = -0.0002 ! ! R16 R(7,14) 2.4086 -DE/DX = -0.0002 ! ! R17 R(12,15) 3.8368 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 86.5478 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 89.1816 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.6103 -DE/DX = 0.0 ! ! A4 A(2,1,6) 87.3739 -DE/DX = 0.0001 ! ! A5 A(3,1,4) 89.1816 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.6103 -DE/DX = 0.0 ! ! A7 A(3,1,7) 87.3739 -DE/DX = 0.0001 ! ! A8 A(4,1,6) 90.5565 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.5565 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.5244 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.5244 -DE/DX = 0.0 ! ! A12 A(6,1,7) 98.7039 -DE/DX = 0.0 ! ! A13 A(1,6,15) 127.6051 -DE/DX = 0.0 ! ! A14 A(1,6,16) 113.765 -DE/DX = 0.0001 ! ! A15 A(1,6,17) 118.2913 -DE/DX = 0.0001 ! ! A16 A(15,6,16) 96.8933 -DE/DX = -0.0001 ! ! A17 A(15,6,17) 97.5222 -DE/DX = -0.0001 ! ! A18 A(16,6,17) 96.8611 -DE/DX = -0.0001 ! ! A19 A(1,7,12) 127.6051 -DE/DX = 0.0 ! ! A20 A(1,7,13) 113.765 -DE/DX = 0.0001 ! ! A21 A(1,7,14) 118.2913 -DE/DX = 0.0001 ! ! A22 A(12,7,13) 96.8933 -DE/DX = -0.0001 ! ! A23 A(12,7,14) 97.5222 -DE/DX = -0.0001 ! ! A24 A(13,7,14) 96.8611 -DE/DX = -0.0001 ! ! A25 A(7,12,15) 90.0833 -DE/DX = 0.0 ! ! A26 A(6,15,12) 90.0833 -DE/DX = 0.0 ! ! A27 L(1,2,10,6,-1) 182.5723 -DE/DX = 0.0 ! ! A28 L(1,3,11,7,-1) 182.5723 -DE/DX = 0.0 ! ! A29 L(1,4,8,6,-1) 181.2008 -DE/DX = -0.0001 ! ! A30 L(1,5,9,6,-1) 181.3119 -DE/DX = -0.0001 ! ! A31 L(1,2,10,6,-2) 180.1375 -DE/DX = 0.0 ! ! A32 L(1,3,11,7,-2) 179.8625 -DE/DX = 0.0 ! ! A33 L(1,4,8,6,-2) 178.1143 -DE/DX = 0.0001 ! ! A34 L(1,5,9,6,-2) 182.0649 -DE/DX = -0.0001 ! ! D1 D(2,1,6,15) -154.3484 -DE/DX = 0.0 ! ! D2 D(2,1,6,16) -34.0378 -DE/DX = 0.0 ! ! D3 D(2,1,6,17) 78.621 -DE/DX = 0.0 ! ! D4 D(4,1,6,15) 116.4964 -DE/DX = 0.0 ! ! D5 D(4,1,6,16) -123.193 -DE/DX = 0.0 ! ! D6 D(4,1,6,17) -10.5342 -DE/DX = 0.0 ! ! D7 D(5,1,6,15) -64.7626 -DE/DX = 0.0 ! ! D8 D(5,1,6,16) 55.548 -DE/DX = 0.0 ! ! D9 D(5,1,6,17) 168.2068 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 25.8482 -DE/DX = 0.0 ! ! D11 D(7,1,6,16) 146.1589 -DE/DX = 0.0 ! ! D12 D(7,1,6,17) -101.1824 -DE/DX = 0.0 ! ! D13 D(3,1,7,12) 154.3484 -DE/DX = 0.0 ! ! D14 D(3,1,7,13) 34.0378 -DE/DX = 0.0 ! ! D15 D(3,1,7,14) -78.621 -DE/DX = 0.0 ! ! D16 D(4,1,7,12) -116.4964 -DE/DX = 0.0 ! ! D17 D(4,1,7,13) 123.193 -DE/DX = 0.0 ! ! D18 D(4,1,7,14) 10.5342 -DE/DX = 0.0 ! ! D19 D(5,1,7,12) 64.7626 -DE/DX = 0.0 ! ! D20 D(5,1,7,13) -55.548 -DE/DX = 0.0 ! ! D21 D(5,1,7,14) -168.2068 -DE/DX = 0.0 ! ! D22 D(6,1,7,12) -25.8482 -DE/DX = 0.0 ! ! D23 D(6,1,7,13) -146.1589 -DE/DX = 0.0 ! ! D24 D(6,1,7,14) 101.1824 -DE/DX = 0.0 ! ! D25 D(1,6,15,12) -16.4996 -DE/DX = 0.0 ! ! D26 D(16,6,15,12) -143.7638 -DE/DX = 0.0 ! ! D27 D(17,6,15,12) 118.3422 -DE/DX = 0.0001 ! ! D28 D(1,7,12,15) 16.4996 -DE/DX = 0.0 ! ! D29 D(13,7,12,15) 143.7638 -DE/DX = 0.0 ! ! D30 D(14,7,12,15) -118.3422 -DE/DX = -0.0001 ! ! D31 D(7,12,15,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.027813 -0.120213 0.007226 2 6 0 2.085772 -0.058625 0.050569 3 6 0 0.089401 1.937745 0.050569 4 6 0 0.013954 -0.134072 2.116237 5 6 0 0.084810 -0.063217 -2.098868 6 15 0 0.220366 -2.645579 -0.032706 7 15 0 -2.497553 0.072339 -0.032706 8 8 0 0.033584 -0.114443 3.308119 9 8 0 0.147070 -0.000957 -3.288309 10 8 0 3.276584 0.030603 0.078774 11 8 0 0.178628 3.128558 0.078774 12 17 0 -4.068084 -1.503110 -0.913165 13 17 0 -3.306431 1.994445 -1.242862 14 17 0 -3.640153 0.533582 2.036904 15 17 0 -1.355083 -4.216111 -0.913165 16 17 0 2.142472 -3.454457 -1.242862 17 17 0 0.681609 -3.788179 2.036904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059336 0.000000 3 C 2.059336 2.823294 0.000000 4 C 2.109103 2.926620 2.926620 0.000000 5 C 2.107635 2.936656 2.936656 4.216296 0.000000 6 P 2.533011 3.190455 4.585951 3.311832 3.309984 7 P 2.533011 4.585951 3.190455 3.311832 3.309984 8 O 3.300903 3.850483 3.850483 1.192204 5.407471 9 O 3.299848 3.861347 3.861347 5.407824 1.192696 10 O 3.253057 1.194484 3.714314 3.850082 3.865016 11 O 3.253057 3.714314 1.194484 3.850082 3.865016 12 Cl 4.419943 6.394158 5.482057 5.264464 4.552550 13 Cl 4.141459 5.913029 3.634261 5.180646 4.057984 14 Cl 4.242760 6.089536 4.452726 3.715448 5.597867 15 Cl 4.419943 5.482057 6.394158 5.264464 4.552550 16 Cl 4.141459 3.634261 5.913029 5.180646 4.057984 17 Cl 4.242760 4.452726 6.089536 3.715448 5.597867 6 7 8 9 10 6 P 0.000000 7 P 3.843717 0.000000 8 O 4.195551 4.195551 0.000000 9 O 4.195039 4.195039 6.598380 0.000000 10 O 4.063846 5.775364 4.578947 4.596967 0.000000 11 O 5.775364 4.063846 4.578947 4.596967 4.381170 12 Cl 4.524516 2.392450 6.047422 5.066093 7.568379 13 Cl 5.952529 2.411069 6.026154 4.482427 6.995676 14 Cl 5.412389 2.408644 3.941100 6.556423 7.206144 15 Cl 2.392450 4.524516 6.047422 5.066093 6.361671 16 Cl 2.411069 5.952529 6.026154 4.482427 3.895969 17 Cl 2.408644 5.412389 3.941100 6.556423 5.015103 11 12 13 14 15 11 O 0.000000 12 Cl 6.361671 0.000000 13 Cl 3.895969 3.594677 0.000000 14 Cl 5.015103 3.610283 3.605878 0.000000 15 Cl 7.568379 3.836763 6.518241 6.040201 0.000000 16 Cl 6.995676 6.518241 7.705912 7.752423 3.594677 17 Cl 7.206144 6.040201 7.752423 6.111894 3.610283 16 17 16 Cl 0.000000 17 Cl 3.605878 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group CS[SG(C2MoO2),X(C2Cl6O2P2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.977354 -0.010695 0.000000 2 6 0 2.476726 -0.012165 1.411647 3 6 0 2.476726 -0.012165 -1.411647 4 6 0 1.020797 2.097961 0.000000 5 6 0 0.994977 -2.118256 0.000000 6 15 0 -0.672650 -0.001307 1.921859 7 15 0 -0.672650 -0.001307 -1.921859 8 8 0 1.084168 3.288480 0.000000 9 8 0 1.047436 -3.309798 0.000000 10 8 0 3.382289 -0.011025 2.190585 11 8 0 3.382289 -0.011025 -2.190585 12 17 0 -2.922516 -0.814885 -1.918381 13 17 0 0.077999 -1.234449 -3.852956 14 17 0 -1.092371 2.081778 -3.055947 15 17 0 -2.922516 -0.814885 1.918381 16 17 0 0.077999 -1.234449 3.852956 17 17 0 -1.092371 2.081778 3.055947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2209183 0.1536159 0.1345687 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15417 -19.15417 -19.15043 -19.14886 -10.20202 Alpha occ. eigenvalues -- -10.20170 -10.19124 -10.19117 -2.49201 -1.52465 Alpha occ. eigenvalues -- -1.52329 -1.51682 -1.17161 -1.17132 -1.16629 Alpha occ. eigenvalues -- -1.16602 -0.83757 -0.83637 -0.80217 -0.80079 Alpha occ. eigenvalues -- -0.80050 -0.80035 -0.66212 -0.65475 -0.59387 Alpha occ. eigenvalues -- -0.57799 -0.57799 -0.56455 -0.47752 -0.47319 Alpha occ. eigenvalues -- -0.47082 -0.46909 -0.46474 -0.45806 -0.45342 Alpha occ. eigenvalues -- -0.45169 -0.45154 -0.44977 -0.44796 -0.42243 Alpha occ. eigenvalues -- -0.41979 -0.41383 -0.41333 -0.39964 -0.39962 Alpha occ. eigenvalues -- -0.39917 -0.33723 -0.33517 -0.33437 -0.33369 Alpha occ. eigenvalues -- -0.32683 -0.32383 -0.32343 -0.32098 -0.32032 Alpha occ. eigenvalues -- -0.31777 -0.31698 -0.31321 -0.26640 -0.26053 Alpha occ. eigenvalues -- -0.26011 Alpha virt. eigenvalues -- -0.16252 -0.16239 -0.13741 -0.13616 -0.12715 Alpha virt. eigenvalues -- -0.11802 -0.04873 -0.04486 -0.03456 -0.02439 Alpha virt. eigenvalues -- -0.02122 -0.00932 0.01528 0.01894 0.03732 Alpha virt. eigenvalues -- 0.05125 0.11636 0.15888 0.23449 0.32200 Alpha virt. eigenvalues -- 0.51671 0.53020 0.54949 0.56577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.032635 0.281383 0.281383 0.264385 0.265705 0.086701 2 C 0.281383 4.965507 0.000012 -0.000578 -0.000384 0.001847 3 C 0.281383 0.000012 4.965507 -0.000578 -0.000384 -0.001564 4 C 0.264385 -0.000578 -0.000578 4.980126 -0.000454 0.000893 5 C 0.265705 -0.000384 -0.000384 -0.000454 4.980910 0.001091 6 P 0.086701 0.001847 -0.001564 0.000893 0.001091 4.181002 7 P 0.086701 -0.001564 0.001847 0.000893 0.001091 0.003041 8 O -0.010743 -0.000084 -0.000084 0.517105 0.000000 -0.000576 9 O -0.010716 -0.000082 -0.000082 0.000000 0.515851 -0.000558 10 O -0.011121 0.514820 -0.000159 -0.000090 -0.000085 -0.000811 11 O -0.011121 -0.000159 0.514820 -0.000090 -0.000085 0.000005 12 Cl -0.013847 0.000000 0.000008 0.000005 -0.000104 -0.001654 13 Cl -0.017888 0.000001 -0.001655 0.000010 -0.000552 0.000045 14 Cl -0.016497 0.000001 -0.000113 -0.001471 0.000006 -0.000017 15 Cl -0.013847 0.000008 0.000000 0.000005 -0.000104 0.158011 16 Cl -0.017888 -0.001655 0.000001 0.000010 -0.000552 0.151730 17 Cl -0.016497 -0.000113 0.000001 -0.001471 0.000006 0.150775 7 8 9 10 11 12 1 Mo 0.086701 -0.010743 -0.010716 -0.011121 -0.011121 -0.013847 2 C -0.001564 -0.000084 -0.000082 0.514820 -0.000159 0.000000 3 C 0.001847 -0.000084 -0.000082 -0.000159 0.514820 0.000008 4 C 0.000893 0.517105 0.000000 -0.000090 -0.000090 0.000005 5 C 0.001091 0.000000 0.515851 -0.000085 -0.000085 -0.000104 6 P 0.003041 -0.000576 -0.000558 -0.000811 0.000005 -0.001654 7 P 4.181002 -0.000576 -0.000558 0.000005 -0.000811 0.158011 8 O -0.000576 7.523063 0.000000 0.000000 0.000000 0.000000 9 O -0.000558 0.000000 7.527890 0.000000 0.000000 0.000003 10 O 0.000005 0.000000 0.000000 7.529988 0.000001 0.000000 11 O -0.000811 0.000000 0.000000 0.000001 7.529988 0.000000 12 Cl 0.158011 0.000000 0.000003 0.000000 0.000000 7.069639 13 Cl 0.151730 0.000000 0.000017 0.000000 0.000005 -0.015994 14 Cl 0.150775 0.000030 0.000000 0.000000 0.000002 -0.015884 15 Cl -0.001654 0.000000 0.000003 0.000000 0.000000 -0.001132 16 Cl 0.000045 0.000000 0.000017 0.000005 0.000000 0.000000 17 Cl -0.000017 0.000030 0.000000 0.000002 0.000000 0.000001 13 14 15 16 17 1 Mo -0.017888 -0.016497 -0.013847 -0.017888 -0.016497 2 C 0.000001 0.000001 0.000008 -0.001655 -0.000113 3 C -0.001655 -0.000113 0.000000 0.000001 0.000001 4 C 0.000010 -0.001471 0.000005 0.000010 -0.001471 5 C -0.000552 0.000006 -0.000104 -0.000552 0.000006 6 P 0.000045 -0.000017 0.158011 0.151730 0.150775 7 P 0.151730 0.150775 -0.001654 0.000045 -0.000017 8 O 0.000000 0.000030 0.000000 0.000000 0.000030 9 O 0.000017 0.000000 0.000003 0.000017 0.000000 10 O 0.000000 0.000000 0.000000 0.000005 0.000002 11 O 0.000005 0.000002 0.000000 0.000000 0.000000 12 Cl -0.015994 -0.015884 -0.001132 0.000000 0.000001 13 Cl 7.119475 -0.015593 0.000000 0.000000 0.000000 14 Cl -0.015593 7.108966 0.000001 0.000000 0.000000 15 Cl 0.000000 0.000001 7.069639 -0.015994 -0.015884 16 Cl 0.000000 0.000000 -0.015994 7.119475 -0.015593 17 Cl 0.000000 0.000000 -0.015884 -0.015593 7.108966 Mulliken atomic charges: 1 1 Mo -0.158729 2 C 0.241039 3 C 0.241039 4 C 0.241300 5 C 0.238046 6 P 0.270040 7 P 0.270040 8 O -0.028166 9 O -0.031783 10 O -0.032556 11 O -0.032556 12 Cl -0.179051 13 Cl -0.219600 14 Cl -0.210207 15 Cl -0.179051 16 Cl -0.219600 17 Cl -0.210207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.158729 2 C 0.241039 3 C 0.241039 4 C 0.241300 5 C 0.238046 6 P 0.270040 7 P 0.270040 8 O -0.028166 9 O -0.031783 10 O -0.032556 11 O -0.032556 12 Cl -0.179051 13 Cl -0.219600 14 Cl -0.210207 15 Cl -0.179051 16 Cl -0.219600 17 Cl -0.210207 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4981.4319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.0384 Y= -0.1345 Z= 0.0000 Tot= 8.0396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.4787 YY= -162.3012 ZZ= -191.8396 XY= 0.8945 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0612 YY= 9.2386 ZZ= -20.2998 XY= 0.8945 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 92.1126 YYY= -5.9993 ZZZ= 0.0000 XYY= 30.0448 XXY= 1.4728 XXZ= 0.0000 XZZ= 46.4120 YZZ= 2.5641 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2897.9309 YYYY= -2007.7479 ZZZZ= -5635.6756 XXXY= 3.2475 XXXZ= 0.0000 YYYX= 5.4589 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -810.6663 XXZZ= -1401.7670 YYZZ= -1260.8578 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.5662 N-N= 9.653562048697D+02 E-N=-3.316052947684D+03 KE= 4.993830586458D+02 Symmetry A' KE= 3.557064120613D+02 Symmetry A" KE= 1.436766465845D+02 Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\LANL2MB\C4Cl6Mo1O4P2\CSY07\09-Feb-2010 \0\\# opt=loose b3lyp/lanl2mb geom=connectivity\\Mo(CO)4(L)2 cis opt 1 \\0,1\Mo,0.0278129335,-0.1202132454,0.0072258756\C,2.0857715112,-0.058 624979,0.0505693955\C,0.0894007954,1.9377453445,0.0505693955\C,0.01395 39833,-0.1340721982,2.116237468\C,0.0848096275,-0.0632165402,-2.098867 5454\P,0.2203660608,-2.6455789161,-0.0327060018\P,-2.4975527751,0.0723 393857,-0.0327060018\O,0.0335835932,-0.1144425845,3.3081186265\O,0.147 0695616,-0.0009565938,-3.288308948\O,3.2765839372,0.0306027332,0.07877 4058\O,0.1786282737,3.128557788,0.078774058\Cl,-4.0680841693,-1.503109 9535,-0.9131648037\Cl,-3.3064313533,1.9944449516,-1.2428620265\Cl,-3.6 401531912,0.5335819805,2.0369035854\Cl,-1.3550829699,-4.2161106199,-0. 9131648037\Cl,2.1424717856,-3.4544571166,-1.2428620265\Cl,0.68160888,- 3.7881792416,2.0369035854\\Version=EM64L-GDVRevH.01\State=1-A'\HF=-617 .5239692\RMSD=7.743e-09\RMSF=1.208e-04\Dipole=2.2363932,2.2363937,0.04 16476\Quadrupole=-3.4548221,-3.4548175,6.9096395,11.6375743,0.4980547, 0.4980548\PG=CS [SG(C2Mo1O2),X(C2Cl6O2P2)]\\@ The archive entry for this job was punched. CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 7 minutes 14.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Tue Feb 9 08:39:08 2010.