Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3507/Gau-3545.inp -scrdir=/var/condor/execute/dir_3507/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3546. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. 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 09, Revision A.02, 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, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 27-Oct-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk %NoSave ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 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=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=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; --------- Cis opt.2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00001 1.05391 -0.00004 C -1.42184 2.54396 0.04697 O -2.21283 3.4383 0.0778 C 0.05751 1.0855 2.10688 C -0.05752 1.08558 -2.10695 C 1.42127 2.54448 -0.047 O -0.08495 1.14156 -3.2978 O 2.21203 3.43902 -0.07784 O 0.08491 1.14147 3.29773 P -1.85772 -0.65915 0.01265 P 1.858 -0.65885 -0.01271 Cl -3.9706 0.1093 -0.84929 Cl -2.70004 -1.57244 2.07196 Cl -1.74712 -2.69392 -1.24375 Cl 1.74951 -2.6901 1.24968 Cl 2.6959 -1.57815 -2.07112 Cl 3.97274 0.11154 0.84276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0601 estimate D2E/DX2 ! ! R2 R(1,4) 2.1079 estimate D2E/DX2 ! ! R3 R(1,5) 2.1079 estimate D2E/DX2 ! ! R4 R(1,6) 2.0601 estimate D2E/DX2 ! ! R5 R(1,10) 2.527 estimate D2E/DX2 ! ! R6 R(1,11) 2.527 estimate D2E/DX2 ! ! R7 R(2,3) 1.1943 estimate D2E/DX2 ! ! R8 R(4,9) 1.1925 estimate D2E/DX2 ! ! R9 R(5,7) 1.1925 estimate D2E/DX2 ! ! R10 R(6,8) 1.1943 estimate D2E/DX2 ! ! R11 R(10,12) 2.4078 estimate D2E/DX2 ! ! R12 R(10,13) 2.4051 estimate D2E/DX2 ! ! R13 R(10,14) 2.394 estimate D2E/DX2 ! ! R14 R(11,15) 2.394 estimate D2E/DX2 ! ! R15 R(11,16) 2.405 estimate D2E/DX2 ! ! R16 R(11,17) 2.4078 estimate D2E/DX2 ! ! A1 A(2,1,4) 89.1512 estimate D2E/DX2 ! ! A2 A(2,1,5) 89.6054 estimate D2E/DX2 ! ! A3 A(2,1,6) 87.3258 estimate D2E/DX2 ! ! A4 A(2,1,10) 89.0162 estimate D2E/DX2 ! ! A5 A(4,1,6) 89.6055 estimate D2E/DX2 ! ! A6 A(4,1,10) 91.444 estimate D2E/DX2 ! ! A7 A(4,1,11) 89.7196 estimate D2E/DX2 ! ! A8 A(5,1,6) 89.15 estimate D2E/DX2 ! ! A9 A(5,1,10) 89.722 estimate D2E/DX2 ! ! A10 A(5,1,11) 91.4457 estimate D2E/DX2 ! ! A11 A(6,1,11) 89.0276 estimate D2E/DX2 ! ! A12 A(10,1,11) 94.6504 estimate D2E/DX2 ! ! A13 A(1,10,12) 115.2732 estimate D2E/DX2 ! ! A14 A(1,10,13) 121.2779 estimate D2E/DX2 ! ! A15 A(1,10,14) 122.6555 estimate D2E/DX2 ! ! A16 A(12,10,13) 96.9137 estimate D2E/DX2 ! ! A17 A(12,10,14) 97.1191 estimate D2E/DX2 ! ! A18 A(13,10,14) 98.2094 estimate D2E/DX2 ! ! A19 A(1,11,15) 122.6227 estimate D2E/DX2 ! ! A20 A(1,11,16) 121.3 estimate D2E/DX2 ! ! A21 A(1,11,17) 115.2852 estimate D2E/DX2 ! ! A22 A(15,11,16) 98.2089 estimate D2E/DX2 ! ! A23 A(15,11,17) 97.1187 estimate D2E/DX2 ! ! A24 A(16,11,17) 96.9148 estimate D2E/DX2 ! ! A25 L(1,2,3,10,-1) 182.1649 estimate D2E/DX2 ! ! A26 L(1,4,9,11,-1) 181.412 estimate D2E/DX2 ! ! A27 L(1,5,7,10,-1) 181.4095 estimate D2E/DX2 ! ! A28 L(1,6,8,11,-1) 182.1586 estimate D2E/DX2 ! ! A29 L(1,2,3,10,-2) 179.7594 estimate D2E/DX2 ! ! A30 L(1,4,9,11,-2) 178.4353 estimate D2E/DX2 ! ! A31 L(1,5,7,10,-2) 178.4353 estimate D2E/DX2 ! ! A32 L(1,6,8,11,-2) 179.757 estimate D2E/DX2 ! ! D1 D(2,1,10,12) 24.771 estimate D2E/DX2 ! ! D2 D(2,1,10,13) -91.4964 estimate D2E/DX2 ! ! D3 D(2,1,10,14) 142.5046 estimate D2E/DX2 ! ! D4 D(4,1,10,12) 113.8969 estimate D2E/DX2 ! ! D5 D(4,1,10,13) -2.3704 estimate D2E/DX2 ! ! D6 D(4,1,10,14) -128.3694 estimate D2E/DX2 ! ! D7 D(5,1,10,12) -64.8391 estimate D2E/DX2 ! ! D8 D(5,1,10,13) 178.8935 estimate D2E/DX2 ! ! D9 D(5,1,10,14) 52.8945 estimate D2E/DX2 ! ! D10 D(11,1,10,12) -156.267 estimate D2E/DX2 ! ! D11 D(11,1,10,13) 87.4656 estimate D2E/DX2 ! ! D12 D(11,1,10,14) -38.5334 estimate D2E/DX2 ! ! D13 D(4,1,11,15) 52.6931 estimate D2E/DX2 ! ! D14 D(4,1,11,16) 178.6787 estimate D2E/DX2 ! ! D15 D(4,1,11,17) -65.0231 estimate D2E/DX2 ! ! D16 D(5,1,11,15) -128.5716 estimate D2E/DX2 ! ! D17 D(5,1,11,16) -2.586 estimate D2E/DX2 ! ! D18 D(5,1,11,17) 113.7122 estimate D2E/DX2 ! ! D19 D(6,1,11,15) 142.3033 estimate D2E/DX2 ! ! D20 D(6,1,11,16) -91.7111 estimate D2E/DX2 ! ! D21 D(6,1,11,17) 24.5871 estimate D2E/DX2 ! ! D22 D(10,1,11,15) -38.7329 estimate D2E/DX2 ! ! D23 D(10,1,11,16) 87.2527 estimate D2E/DX2 ! ! D24 D(10,1,11,17) -156.4491 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000012 1.053908 -0.000040 2 6 0 -1.421840 2.543964 0.046972 3 8 0 -2.212829 3.438295 0.077796 4 6 0 0.057513 1.085499 2.106876 5 6 0 -0.057522 1.085578 -2.106949 6 6 0 1.421271 2.544484 -0.047004 7 8 0 -0.084952 1.141555 -3.297800 8 8 0 2.212031 3.439017 -0.077839 9 8 0 0.084906 1.141465 3.297728 10 15 0 -1.857720 -0.659152 0.012653 11 15 0 1.857995 -0.658851 -0.012713 12 17 0 -3.970598 0.109304 -0.849285 13 17 0 -2.700043 -1.572440 2.071957 14 17 0 -1.747120 -2.693920 -1.243745 15 17 0 1.749506 -2.690101 1.249680 16 17 0 2.695898 -1.578146 -2.071125 17 17 0 3.972743 0.111544 0.842762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060115 0.000000 3 O 3.253908 1.194337 0.000000 4 C 2.107938 2.925544 3.848021 0.000000 5 C 2.107932 2.937283 3.867006 4.215395 0.000000 6 C 2.060114 2.844664 3.744483 2.937290 2.925510 7 O 3.300018 3.865426 4.604077 5.406844 1.192481 8 O 3.253910 3.744558 4.427596 3.867037 3.847965 9 O 3.300023 3.847688 4.574164 1.192481 5.406842 10 P 2.527017 3.232819 4.113322 3.331320 3.282912 11 P 2.527033 4.584638 5.776366 3.282857 3.331375 12 Cl 4.168818 3.636896 3.877037 5.090926 4.224570 13 Cl 4.298958 4.762263 5.414935 3.830140 5.613487 14 Cl 4.318032 5.404367 6.290264 5.363522 4.229003 15 Cl 4.317432 6.236937 7.391255 4.225255 5.365451 16 Cl 4.299422 6.199507 7.340173 5.613535 3.831192 17 Cl 4.169070 5.970886 7.064966 4.227954 5.088475 6 7 8 9 10 6 C 0.000000 7 O 3.847674 0.000000 8 O 1.194337 4.574124 0.000000 9 O 3.865432 6.597715 4.604113 0.000000 10 P 4.584607 4.164655 5.776335 4.219921 0.000000 11 P 3.233150 4.219988 4.113649 4.164613 3.715802 12 Cl 5.970428 4.707336 7.064490 5.891535 2.407845 13 Cl 6.198733 6.560393 7.339264 4.077222 2.405065 14 Cl 6.237930 4.657554 7.392370 6.220247 2.393961 15 Cl 5.402778 6.223054 6.288269 4.652558 4.320540 16 Cl 4.766321 4.078558 5.420262 6.560346 5.091377 17 Cl 3.636054 5.888129 3.875524 4.711992 5.939474 11 12 13 14 15 11 P 0.000000 12 Cl 5.938216 0.000000 13 Cl 5.094723 3.602253 0.000000 14 Cl 4.319004 3.599655 3.627624 0.000000 15 Cl 2.394031 6.705364 4.660879 4.294598 0.000000 16 Cl 2.405046 6.984451 6.803039 4.655096 3.627650 17 Cl 2.407801 8.121557 6.990908 6.703803 3.599664 16 17 16 Cl 0.000000 17 Cl 3.602239 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000012 1.053908 -0.000040 2 6 0 -1.421840 2.543964 0.046972 3 8 0 -2.212829 3.438295 0.077796 4 6 0 0.057513 1.085499 2.106876 5 6 0 -0.057522 1.085578 -2.106949 6 6 0 1.421271 2.544484 -0.047004 7 8 0 -0.084952 1.141555 -3.297800 8 8 0 2.212031 3.439017 -0.077839 9 8 0 0.084906 1.141465 3.297728 10 15 0 -1.857720 -0.659152 0.012653 11 15 0 1.857995 -0.658851 -0.012713 12 17 0 -3.970598 0.109304 -0.849285 13 17 0 -2.700043 -1.572440 2.071957 14 17 0 -1.747120 -2.693920 -1.243745 15 17 0 1.749506 -2.690101 1.249680 16 17 0 2.695898 -1.578146 -2.071125 17 17 0 3.972743 0.111544 0.842762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2165303 0.1599881 0.1378675 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.1238443409 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3146 LenP2D= 12059. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.542698026 A.U. after 20 cycles Convg = 0.9345D-09 -V/T = 2.2213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29747 -19.29747 -19.29532 -19.29532 -10.39050 Alpha occ. eigenvalues -- -10.39049 -10.38960 -10.38959 -2.55174 -1.57778 Alpha occ. eigenvalues -- -1.57763 -1.57361 -1.20138 -1.20077 -1.19870 Alpha occ. eigenvalues -- -1.19824 -0.86448 -0.86307 -0.83057 -0.83021 Alpha occ. eigenvalues -- -0.82876 -0.82874 -0.68423 -0.67310 -0.63134 Alpha occ. eigenvalues -- -0.61678 -0.61442 -0.61036 -0.52588 -0.51613 Alpha occ. eigenvalues -- -0.51573 -0.51405 -0.50976 -0.50739 -0.50077 Alpha occ. eigenvalues -- -0.50044 -0.49903 -0.49674 -0.49443 -0.46728 Alpha occ. eigenvalues -- -0.44803 -0.44004 -0.43942 -0.43591 -0.42760 Alpha occ. eigenvalues -- -0.42414 -0.36390 -0.36278 -0.36096 -0.36081 Alpha occ. eigenvalues -- -0.35489 -0.35244 -0.34964 -0.34854 -0.34717 Alpha occ. eigenvalues -- -0.34537 -0.34416 -0.34308 -0.30920 -0.30728 Alpha occ. eigenvalues -- -0.30697 Alpha virt. eigenvalues -- -0.20659 -0.20464 -0.16833 -0.16448 -0.16074 Alpha virt. eigenvalues -- -0.15610 -0.11829 -0.11760 -0.09120 -0.08844 Alpha virt. eigenvalues -- -0.08328 -0.07583 -0.06091 -0.05965 -0.03344 Alpha virt. eigenvalues -- -0.02785 0.00864 0.01382 0.02414 0.04915 Alpha virt. eigenvalues -- 0.16272 0.19522 0.20139 0.20972 0.23389 Alpha virt. eigenvalues -- 0.23476 0.25971 0.26042 0.27356 0.27896 Alpha virt. eigenvalues -- 0.31381 0.31560 0.34796 0.35937 0.38443 Alpha virt. eigenvalues -- 0.41081 0.41608 0.44139 0.45311 0.46283 Alpha virt. eigenvalues -- 0.46506 0.46927 0.50583 0.51120 0.51452 Alpha virt. eigenvalues -- 0.54804 0.54970 0.55295 0.61260 0.61334 Alpha virt. eigenvalues -- 0.61888 0.63213 0.63663 0.65953 0.66018 Alpha virt. eigenvalues -- 0.67087 0.67255 0.67949 0.68667 0.68915 Alpha virt. eigenvalues -- 0.69687 0.71050 0.71275 0.71371 0.72047 Alpha virt. eigenvalues -- 0.72442 0.74471 0.74913 0.75803 0.76907 Alpha virt. eigenvalues -- 0.77379 0.78285 0.78611 0.80100 0.80300 Alpha virt. eigenvalues -- 0.81233 0.83713 0.86565 0.87621 0.88696 Alpha virt. eigenvalues -- 0.92564 1.14946 1.15423 1.18597 1.58952 Alpha virt. eigenvalues -- 1.72328 1.73745 1.74638 5.63113 5.78985 Alpha virt. eigenvalues -- 5.86929 6.14757 6.43776 7.34704 11.02384 Alpha virt. eigenvalues -- 14.15384 16.51764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.822350 0.030148 0.004245 0.016209 0.016251 0.030054 2 C 0.030148 5.352763 0.583002 -0.009187 -0.007268 -0.017215 3 O 0.004245 0.583002 7.498531 -0.000328 -0.000053 -0.000401 4 C 0.016209 -0.009187 -0.000328 5.307258 -0.008081 -0.007280 5 C 0.016251 -0.007268 -0.000053 -0.008081 5.307223 -0.009194 6 C 0.030054 -0.017215 -0.000401 -0.007280 -0.009194 5.352886 7 O 0.004397 -0.000053 0.000024 0.000008 0.592232 -0.000136 8 O 0.004239 -0.000402 0.000043 -0.000053 -0.000329 0.583018 9 O 0.004394 -0.000135 0.000030 0.592241 0.000008 -0.000053 10 P 0.057112 0.001666 -0.001028 0.009411 0.007734 -0.007627 11 P 0.057049 -0.007627 0.000024 0.007738 0.009419 0.001689 12 Cl -0.024700 0.001700 -0.000252 -0.000113 -0.000643 0.000092 13 Cl -0.024370 0.000137 0.000003 0.001320 -0.000011 0.000052 14 Cl -0.025573 0.000045 0.000000 0.000010 0.000179 0.000044 15 Cl -0.025580 0.000044 0.000000 0.000185 0.000010 0.000046 16 Cl -0.024359 0.000051 0.000000 -0.000011 0.001321 0.000137 17 Cl -0.024674 0.000092 0.000000 -0.000644 -0.000115 0.001700 7 8 9 10 11 12 1 Mo 0.004397 0.004239 0.004394 0.057112 0.057049 -0.024700 2 C -0.000053 -0.000402 -0.000135 0.001666 -0.007627 0.001700 3 O 0.000024 0.000043 0.000030 -0.001028 0.000024 -0.000252 4 C 0.000008 -0.000053 0.592241 0.009411 0.007738 -0.000113 5 C 0.592232 -0.000329 0.000008 0.007734 0.009419 -0.000643 6 C -0.000136 0.583018 -0.000053 -0.007627 0.001689 0.000092 7 O 7.488543 0.000030 0.000000 -0.000879 -0.000930 0.000037 8 O 0.000030 7.498513 0.000024 0.000024 -0.001028 0.000000 9 O 0.000000 0.000024 7.488524 -0.000930 -0.000879 0.000000 10 P -0.000879 0.000024 -0.000930 4.056985 0.003371 0.162899 11 P -0.000930 -0.001028 -0.000879 0.003371 4.057025 0.000036 12 Cl 0.000037 0.000000 0.000000 0.162899 0.000036 7.051397 13 Cl 0.000000 0.000000 -0.000016 0.167569 -0.000091 -0.019710 14 Cl 0.000035 0.000000 0.000000 0.167658 -0.000587 -0.019722 15 Cl 0.000000 0.000000 0.000035 -0.000588 0.167639 0.000000 16 Cl -0.000016 0.000003 0.000000 -0.000093 0.167575 0.000000 17 Cl 0.000000 -0.000254 0.000036 0.000036 0.162910 0.000000 13 14 15 16 17 1 Mo -0.024370 -0.025573 -0.025580 -0.024359 -0.024674 2 C 0.000137 0.000045 0.000044 0.000051 0.000092 3 O 0.000003 0.000000 0.000000 0.000000 0.000000 4 C 0.001320 0.000010 0.000185 -0.000011 -0.000644 5 C -0.000011 0.000179 0.000010 0.001321 -0.000115 6 C 0.000052 0.000044 0.000046 0.000137 0.001700 7 O 0.000000 0.000035 0.000000 -0.000016 0.000000 8 O 0.000000 0.000000 0.000000 0.000003 -0.000254 9 O -0.000016 0.000000 0.000035 0.000000 0.000036 10 P 0.167569 0.167658 -0.000588 -0.000093 0.000036 11 P -0.000091 -0.000587 0.167639 0.167575 0.162910 12 Cl -0.019710 -0.019722 0.000000 0.000000 0.000000 13 Cl 7.033430 -0.018888 -0.000014 0.000000 0.000000 14 Cl -0.018888 7.030860 0.000022 -0.000014 0.000000 15 Cl -0.000014 0.000022 7.030946 -0.018887 -0.019721 16 Cl 0.000000 -0.000014 -0.018887 7.033367 -0.019713 17 Cl 0.000000 0.000000 -0.019721 -0.019713 7.051328 Mulliken atomic charges: 1 1 Mo 0.102808 2 C 0.072238 3 O -0.083839 4 C 0.091317 5 C 0.091315 6 C 0.072189 7 O -0.083293 8 O -0.083826 9 O -0.083278 10 P 0.376679 11 P 0.376668 12 Cl -0.151021 13 Cl -0.139410 14 Cl -0.134069 15 Cl -0.134135 16 Cl -0.139362 17 Cl -0.150982 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.102808 2 C 0.072238 3 O -0.083839 4 C 0.091317 5 C 0.091315 6 C 0.072189 7 O -0.083293 8 O -0.083826 9 O -0.083278 10 P 0.376679 11 P 0.376668 12 Cl -0.151021 13 Cl -0.139410 14 Cl -0.134069 15 Cl -0.134135 16 Cl -0.139362 17 Cl -0.150982 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4966.2549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 2.9926 Z= -0.0003 Tot= 2.9926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.7181 YY= -172.8009 ZZ= -173.4344 XY= 0.0004 XZ= -0.2670 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7337 YY= 4.1836 ZZ= 3.5501 XY= 0.0004 XZ= -0.2670 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0072 YYY= 14.7433 ZZZ= -0.0040 XYY= -0.0076 XXY= 7.6187 XXZ= 0.0047 XZZ= 0.0129 YZZ= 7.6210 YYZ= -0.0008 XYZ= -1.1964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5209.4992 YYYY= -3250.3380 ZZZZ= -2248.9840 XXXY= 0.0063 XXXZ= -2.3722 YYYX= -0.0256 YYYZ= 0.0276 ZZZX= -6.3004 ZZZY= 0.0045 XXYY= -1448.6103 XXZZ= -1192.4896 YYZZ= -866.3470 XXYZ= 0.0045 YYXZ= 1.9456 ZZXY= -0.0032 N-N= 9.661238443409D+02 E-N=-3.334240121875D+03 KE= 5.105674284784D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3146 LenP2D= 12059. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 -0.000004922 0.010343112 -0.000000734 2 6 -0.016948093 0.020777248 0.000596953 3 8 0.026799154 -0.030485834 -0.000930992 4 6 0.000449545 0.001211284 0.027485836 5 6 -0.000457266 0.001207628 -0.027482156 6 6 0.016955247 0.020776084 -0.000598323 7 8 0.000795417 -0.001838982 0.041624345 8 8 -0.026799615 -0.030491011 0.000932477 9 8 -0.000790533 -0.001839699 -0.041628400 10 15 -0.029543068 -0.020441289 0.000191350 11 15 0.029534918 -0.020453710 -0.000183424 12 17 0.023609011 -0.007942094 0.008994715 13 17 0.010438305 0.010550556 -0.022614021 14 17 0.000227000 0.023002122 0.013563374 15 17 -0.000250284 0.022968799 -0.013630222 16 17 -0.010391542 0.010620473 0.022604757 17 17 -0.023623275 -0.007964688 -0.008925534 ------------------------------------------------------------------- Cartesian Forces: Max 0.041628400 RMS 0.018098017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041676027 RMS 0.012914451 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.04228 0.04230 0.04412 Eigenvalues --- 0.04412 0.04412 0.04412 0.04437 0.04437 Eigenvalues --- 0.04437 0.04437 0.05430 0.05432 0.09223 Eigenvalues --- 0.09224 0.09574 0.09697 0.10465 0.10745 Eigenvalues --- 0.11339 0.11340 0.11411 0.11411 0.11704 Eigenvalues --- 0.11706 0.13734 0.13734 0.13841 0.15025 Eigenvalues --- 0.15466 0.15466 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.07721 1.07721 1.08694 1.08694 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.91478809D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.04564052 RMS(Int)= 0.00008441 Iteration 2 RMS(Cart)= 0.00020848 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89305 -0.01383 0.00000 -0.04602 -0.04602 3.84704 R2 3.98343 -0.01416 0.00000 -0.05172 -0.05172 3.93170 R3 3.98341 -0.01416 0.00000 -0.05172 -0.05172 3.93169 R4 3.89305 -0.01383 0.00000 -0.04601 -0.04601 3.84704 R5 4.77537 -0.00698 0.00000 -0.03427 -0.03427 4.74110 R6 4.77540 -0.00698 0.00000 -0.03427 -0.03427 4.74113 R7 2.25697 -0.04060 0.00000 -0.02345 -0.02345 2.23352 R8 2.25346 -0.04168 0.00000 -0.02387 -0.02387 2.22959 R9 2.25346 -0.04167 0.00000 -0.02387 -0.02387 2.22960 R10 2.25697 -0.04060 0.00000 -0.02346 -0.02346 2.23351 R11 4.55017 -0.02647 0.00000 -0.11192 -0.11192 4.43825 R12 4.54491 -0.02703 0.00000 -0.11372 -0.11372 4.43119 R13 4.52393 -0.02666 0.00000 -0.11006 -0.11006 4.41387 R14 4.52406 -0.02666 0.00000 -0.11010 -0.11010 4.41396 R15 4.54488 -0.02703 0.00000 -0.11373 -0.11373 4.43115 R16 4.55008 -0.02647 0.00000 -0.11190 -0.11190 4.43819 A1 1.55598 0.00019 0.00000 0.00087 0.00087 1.55685 A2 1.56391 0.00019 0.00000 0.00099 0.00099 1.56490 A3 1.52412 -0.00066 0.00000 -0.00146 -0.00146 1.52266 A4 1.55363 0.00072 0.00000 0.00162 0.00162 1.55525 A5 1.56391 0.00019 0.00000 0.00099 0.00099 1.56490 A6 1.59600 -0.00002 0.00000 -0.00027 -0.00027 1.59573 A7 1.56590 -0.00033 0.00000 -0.00146 -0.00147 1.56444 A8 1.55596 0.00019 0.00000 0.00087 0.00088 1.55684 A9 1.56595 -0.00033 0.00000 -0.00147 -0.00147 1.56447 A10 1.59603 -0.00002 0.00000 -0.00027 -0.00027 1.59576 A11 1.55382 0.00072 0.00000 0.00162 0.00162 1.55545 A12 1.65196 -0.00078 0.00000 -0.00176 -0.00176 1.65020 A13 2.01190 -0.00050 0.00000 0.00017 0.00017 2.01207 A14 2.11670 -0.00149 0.00000 -0.00305 -0.00307 2.11363 A15 2.14074 -0.00348 0.00000 -0.00921 -0.00923 2.13151 A16 1.69146 0.00187 0.00000 0.00667 0.00667 1.69814 A17 1.69505 0.00222 0.00000 0.00446 0.00446 1.69951 A18 1.71408 0.00312 0.00000 0.00534 0.00531 1.71939 A19 2.14017 -0.00348 0.00000 -0.00921 -0.00923 2.13094 A20 2.11708 -0.00150 0.00000 -0.00309 -0.00310 2.11398 A21 2.01211 -0.00048 0.00000 0.00020 0.00021 2.01231 A22 1.71407 0.00313 0.00000 0.00535 0.00533 1.71939 A23 1.69504 0.00221 0.00000 0.00446 0.00446 1.69950 A24 1.69148 0.00186 0.00000 0.00666 0.00666 1.69814 A25 3.17938 -0.00028 0.00000 -0.00216 -0.00216 3.17721 A26 3.16624 -0.00011 0.00000 -0.00082 -0.00082 3.16541 A27 3.16619 -0.00010 0.00000 -0.00076 -0.00076 3.16543 A28 3.17927 -0.00026 0.00000 -0.00204 -0.00204 3.17723 A29 3.13739 -0.00020 0.00000 -0.00153 -0.00153 3.13586 A30 3.11428 -0.00034 0.00000 -0.00260 -0.00260 3.11169 A31 3.11428 -0.00033 0.00000 -0.00257 -0.00257 3.11171 A32 3.13735 -0.00020 0.00000 -0.00152 -0.00152 3.13583 D1 0.43233 0.00049 0.00000 0.00363 0.00363 0.43597 D2 -1.59691 -0.00051 0.00000 -0.00355 -0.00354 -1.60046 D3 2.48717 0.00024 0.00000 0.00235 0.00234 2.48952 D4 1.98788 0.00070 0.00000 0.00455 0.00455 1.99242 D5 -0.04137 -0.00030 0.00000 -0.00263 -0.00263 -0.04400 D6 -2.24047 0.00045 0.00000 0.00326 0.00326 -2.23721 D7 -1.13166 0.00029 0.00000 0.00263 0.00263 -1.12903 D8 3.12228 -0.00070 0.00000 -0.00455 -0.00455 3.11773 D9 0.92318 0.00005 0.00000 0.00134 0.00134 0.92452 D10 -2.72737 0.00034 0.00000 0.00301 0.00301 -2.72436 D11 1.52656 -0.00065 0.00000 -0.00417 -0.00416 1.52240 D12 -0.67253 0.00010 0.00000 0.00172 0.00172 -0.67081 D13 0.91967 0.00005 0.00000 0.00136 0.00136 0.92102 D14 3.11853 -0.00070 0.00000 -0.00456 -0.00455 3.11398 D15 -1.13487 0.00029 0.00000 0.00261 0.00261 -1.13225 D16 -2.24400 0.00045 0.00000 0.00328 0.00328 -2.24072 D17 -0.04513 -0.00030 0.00000 -0.00263 -0.00263 -0.04776 D18 1.98465 0.00069 0.00000 0.00454 0.00454 1.98919 D19 2.48366 0.00024 0.00000 0.00236 0.00236 2.48602 D20 -1.60066 -0.00051 0.00000 -0.00355 -0.00355 -1.60421 D21 0.42913 0.00048 0.00000 0.00362 0.00362 0.43274 D22 -0.67602 0.00010 0.00000 0.00174 0.00174 -0.67428 D23 1.52285 -0.00065 0.00000 -0.00418 -0.00417 1.51868 D24 -2.73055 0.00034 0.00000 0.00300 0.00299 -2.72756 Item Value Threshold Converged? Maximum Force 0.041676 0.000450 NO RMS Force 0.012914 0.000300 NO Maximum Displacement 0.127970 0.001800 NO RMS Displacement 0.045597 0.001200 NO Predicted change in Energy=-1.886744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000007 1.048876 -0.000038 2 6 0 -1.403908 2.522349 0.047636 3 8 0 -2.187883 3.406243 0.080248 4 6 0 0.058446 1.077372 2.079512 5 6 0 -0.058450 1.077429 -2.079582 6 6 0 1.403363 2.522856 -0.047670 7 8 0 -0.088828 1.132458 -3.257759 8 8 0 2.187003 3.407045 -0.080283 9 8 0 0.088851 1.132371 3.257688 10 15 0 -1.842892 -0.653510 0.012507 11 15 0 1.843164 -0.653223 -0.012558 12 17 0 -3.902879 0.091984 -0.834075 13 17 0 -2.653091 -1.546757 2.023520 14 17 0 -1.712301 -2.634513 -1.218003 15 17 0 1.714615 -2.630769 1.223808 16 17 0 2.648974 -1.552306 -2.022710 17 17 0 3.905050 0.094100 0.827681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.035764 0.000000 3 O 3.217208 1.181926 0.000000 4 C 2.080566 2.890494 3.803510 0.000000 5 C 2.080561 2.902259 3.823967 4.160736 0.000000 6 C 2.035763 2.808888 3.700511 2.902262 2.890471 7 O 3.260003 3.819276 4.551749 5.339586 1.179852 8 O 3.217206 3.700498 4.377830 3.823982 3.803467 9 O 3.260007 3.803262 4.522183 1.179851 5.339585 10 P 2.508885 3.206248 4.074948 3.299023 3.249188 11 P 2.508899 4.542176 5.721644 3.249144 3.299072 12 Cl 4.104104 3.595685 3.842071 5.015185 4.159570 13 Cl 4.227405 4.692782 5.340874 3.773807 5.518511 14 Cl 4.240606 5.318851 6.196964 5.271361 4.154041 15 Cl 4.239990 6.137035 7.278924 4.150355 5.273223 16 Cl 4.227818 6.108601 7.239118 5.518539 3.774769 17 Cl 4.104410 5.889813 6.975154 4.162964 5.012828 6 7 8 9 10 6 C 0.000000 7 O 3.803224 0.000000 8 O 1.181924 4.522113 0.000000 9 O 3.819264 6.517869 4.551750 0.000000 10 P 4.542146 4.118381 5.721606 4.177583 0.000000 11 P 3.206576 4.177628 4.075363 4.118309 3.686142 12 Cl 5.889293 4.637220 6.974560 5.810236 2.348619 13 Cl 6.107896 6.453336 7.238276 4.027300 2.344885 14 Cl 6.138036 4.581084 7.280068 6.120896 2.335719 15 Cl 5.317272 6.123620 6.195079 4.576134 4.246488 16 Cl 4.696730 4.028506 5.346176 6.453241 5.012664 17 Cl 3.594931 5.806898 3.840793 4.641801 5.853398 11 12 13 14 15 11 P 0.000000 12 Cl 5.852114 0.000000 13 Cl 5.016007 3.523251 0.000000 14 Cl 4.244990 3.518497 3.546233 0.000000 15 Cl 2.335769 6.573014 4.570720 4.207874 0.000000 16 Cl 2.344865 6.858814 6.669625 4.565024 3.546264 17 Cl 2.348588 7.982806 6.865250 6.571513 3.518498 16 17 16 Cl 0.000000 17 Cl 3.523224 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000010 1.043457 -0.000036 2 6 0 -1.403850 2.516926 0.049538 3 8 0 -2.187782 3.400818 0.083211 4 6 0 0.061255 1.071952 2.079432 5 6 0 -0.061265 1.072012 -2.079500 6 6 0 1.403290 2.517441 -0.049565 7 8 0 -0.093238 1.127042 -3.257634 8 8 0 2.186882 3.401633 -0.083237 9 8 0 0.093254 1.126949 3.257566 10 15 0 -1.842871 -0.658935 0.014999 11 15 0 1.843148 -0.658636 -0.015052 12 17 0 -3.904004 0.086554 -0.828795 13 17 0 -2.650346 -1.552186 2.027105 14 17 0 -1.713938 -2.639936 -1.215688 15 17 0 1.716278 -2.636184 1.221485 16 17 0 2.646241 -1.557714 -2.026292 17 17 0 3.906166 0.088692 0.822399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2233738 0.1653605 0.1421994 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 979.7565668797 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3154 LenP2D= 12146. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.563439182 A.U. after 14 cycles Convg = 0.9117D-09 -V/T = 2.2202 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3154 LenP2D= 12146. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 -0.000002637 0.003833465 -0.000000714 2 6 -0.006310500 0.008138388 0.000279783 3 8 0.011012718 -0.012465263 -0.000392797 4 6 0.000292058 0.000591615 0.010723047 5 6 -0.000292002 0.000590022 -0.010721909 6 6 0.006310351 0.008141247 -0.000280262 7 8 0.000358867 -0.000768980 0.017036958 8 8 -0.011010551 -0.012469852 0.000393614 9 8 -0.000358366 -0.000768582 -0.017038670 10 15 -0.023227009 -0.015747991 0.000406600 11 15 0.023219419 -0.015759485 -0.000400031 12 17 0.016818973 -0.005466772 0.006284441 13 17 0.007681113 0.007620895 -0.016002656 14 17 0.000469134 0.016182347 0.009391873 15 17 -0.000484639 0.016159857 -0.009438859 16 17 -0.007648032 0.007670876 0.015995635 17 17 -0.016828898 -0.005481786 -0.006236053 ------------------------------------------------------------------- Cartesian Forces: Max 0.023227009 RMS 0.010213779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019281760 RMS 0.007003247 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-02 DEPred=-1.89D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.04299 0.04311 0.04412 Eigenvalues --- 0.04412 0.04412 0.04413 0.04437 0.04437 Eigenvalues --- 0.04437 0.04437 0.05428 0.05447 0.07505 Eigenvalues --- 0.09224 0.09363 0.09599 0.09701 0.10468 Eigenvalues --- 0.10723 0.11339 0.11372 0.11411 0.11609 Eigenvalues --- 0.11705 0.13734 0.13860 0.14127 0.15002 Eigenvalues --- 0.15466 0.15965 0.24903 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25002 1.07721 1.08146 1.08694 1.13206 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.49946592D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.36575. Iteration 1 RMS(Cart)= 0.06936795 RMS(Int)= 0.00210198 Iteration 2 RMS(Cart)= 0.00230508 RMS(Int)= 0.00009068 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00009067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84704 -0.00638 -0.06285 0.02789 -0.03496 3.81208 R2 3.93170 -0.00632 -0.07064 0.03692 -0.03372 3.89798 R3 3.93169 -0.00632 -0.07064 0.03692 -0.03372 3.89797 R4 3.84704 -0.00638 -0.06285 0.02789 -0.03495 3.81208 R5 4.74110 -0.00304 -0.04680 0.03248 -0.01432 4.72679 R6 4.74113 -0.00304 -0.04680 0.03247 -0.01433 4.72680 R7 2.23352 -0.01664 -0.03203 0.01232 -0.01971 2.21381 R8 2.22959 -0.01706 -0.03260 0.01257 -0.02003 2.20957 R9 2.22960 -0.01706 -0.03259 0.01257 -0.02003 2.20957 R10 2.23351 -0.01664 -0.03204 0.01232 -0.01971 2.21380 R11 4.43825 -0.01875 -0.15286 -0.05139 -0.20425 4.23400 R12 4.43119 -0.01928 -0.15532 -0.05506 -0.21038 4.22081 R13 4.41387 -0.01865 -0.15032 -0.04641 -0.19672 4.21714 R14 4.41396 -0.01865 -0.15037 -0.04643 -0.19680 4.21716 R15 4.43115 -0.01928 -0.15532 -0.05505 -0.21037 4.22078 R16 4.43819 -0.01875 -0.15282 -0.05138 -0.20420 4.23398 A1 1.55685 0.00002 0.00119 -0.00262 -0.00144 1.55541 A2 1.56490 0.00006 0.00135 -0.00115 0.00021 1.56511 A3 1.52266 -0.00085 -0.00200 -0.00429 -0.00628 1.51638 A4 1.55525 0.00069 0.00222 0.00259 0.00481 1.56006 A5 1.56490 0.00006 0.00135 -0.00117 0.00019 1.56508 A6 1.59573 0.00019 -0.00037 0.00411 0.00374 1.59947 A7 1.56444 -0.00026 -0.00200 -0.00058 -0.00258 1.56186 A8 1.55684 0.00002 0.00120 -0.00263 -0.00145 1.55539 A9 1.56447 -0.00026 -0.00201 -0.00058 -0.00258 1.56189 A10 1.59576 0.00018 -0.00037 0.00408 0.00370 1.59946 A11 1.55545 0.00070 0.00222 0.00261 0.00483 1.56028 A12 1.65020 -0.00054 -0.00241 -0.00079 -0.00319 1.64701 A13 2.01207 -0.00037 0.00023 0.00279 0.00308 2.01515 A14 2.11363 -0.00151 -0.00419 -0.00581 -0.01022 2.10341 A15 2.13151 -0.00357 -0.01261 -0.01803 -0.03088 2.10063 A16 1.69814 0.00183 0.00911 0.01305 0.02223 1.72036 A17 1.69951 0.00219 0.00609 0.00800 0.01412 1.71362 A18 1.71939 0.00314 0.00726 0.00790 0.01478 1.73417 A19 2.13094 -0.00357 -0.01261 -0.01800 -0.03086 2.10008 A20 2.11398 -0.00152 -0.00424 -0.00588 -0.01034 2.10364 A21 2.01231 -0.00036 0.00028 0.00282 0.00316 2.01548 A22 1.71939 0.00315 0.00727 0.00791 0.01481 1.73420 A23 1.69950 0.00219 0.00609 0.00802 0.01413 1.71363 A24 1.69814 0.00183 0.00910 0.01304 0.02219 1.72034 A25 3.17721 -0.00007 -0.00296 0.00564 0.00269 3.17990 A26 3.16541 -0.00010 -0.00113 -0.00121 -0.00233 3.16308 A27 3.16543 -0.00009 -0.00104 -0.00138 -0.00243 3.16300 A28 3.17723 -0.00007 -0.00278 0.00528 0.00249 3.17973 A29 3.13586 -0.00011 -0.00209 0.00104 -0.00105 3.13481 A30 3.11169 -0.00012 -0.00354 0.00498 0.00143 3.11312 A31 3.11171 -0.00012 -0.00351 0.00493 0.00142 3.11313 A32 3.13583 -0.00011 -0.00208 0.00105 -0.00102 3.13481 D1 0.43597 0.00051 0.00496 0.00544 0.01039 0.44636 D2 -1.60046 -0.00052 -0.00484 -0.01100 -0.01577 -1.61623 D3 2.48952 0.00029 0.00320 0.00426 0.00739 2.49690 D4 1.99242 0.00054 0.00621 0.00282 0.00903 2.00145 D5 -0.04400 -0.00049 -0.00359 -0.01362 -0.01713 -0.06113 D6 -2.23721 0.00032 0.00445 0.00164 0.00603 -2.23119 D7 -1.12903 0.00045 0.00359 0.00659 0.01018 -1.11885 D8 3.11773 -0.00058 -0.00621 -0.00984 -0.01598 3.10175 D9 0.92452 0.00023 0.00183 0.00541 0.00718 0.93170 D10 -2.72436 0.00029 0.00411 0.00254 0.00665 -2.71771 D11 1.52240 -0.00075 -0.00569 -0.01389 -0.01952 1.50288 D12 -0.67081 0.00006 0.00235 0.00136 0.00364 -0.66717 D13 0.92102 0.00023 0.00185 0.00542 0.00721 0.92823 D14 3.11398 -0.00058 -0.00622 -0.00986 -0.01601 3.09798 D15 -1.13225 0.00045 0.00357 0.00652 0.01009 -1.12216 D16 -2.24072 0.00032 0.00448 0.00161 0.00603 -2.23469 D17 -0.04776 -0.00049 -0.00359 -0.01367 -0.01719 -0.06495 D18 1.98919 0.00054 0.00620 0.00271 0.00891 1.99810 D19 2.48602 0.00029 0.00322 0.00424 0.00739 2.49341 D20 -1.60421 -0.00052 -0.00485 -0.01104 -0.01582 -1.62003 D21 0.43274 0.00051 0.00494 0.00535 0.01028 0.44302 D22 -0.67428 0.00006 0.00237 0.00134 0.00364 -0.67064 D23 1.51868 -0.00075 -0.00570 -0.01395 -0.01958 1.49910 D24 -2.72756 0.00028 0.00409 0.00244 0.00652 -2.72104 Item Value Threshold Converged? Maximum Force 0.019282 0.000450 NO RMS Force 0.007003 0.000300 NO Maximum Displacement 0.196027 0.001800 NO RMS Displacement 0.070323 0.001200 NO Predicted change in Energy=-1.575885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000018 1.040430 -0.000019 2 6 0 -1.386370 2.504858 0.053251 3 8 0 -2.158155 3.385425 0.090010 4 6 0 0.064652 1.070379 2.061469 5 6 0 -0.064629 1.070404 -2.061507 6 6 0 1.385767 2.505398 -0.053244 7 8 0 -0.099923 1.123132 -3.229040 8 8 0 2.157365 3.386127 -0.089978 9 8 0 0.099907 1.123155 3.228998 10 15 0 -1.834635 -0.659749 0.010467 11 15 0 1.834892 -0.659447 -0.010510 12 17 0 -3.799146 0.038066 -0.810357 13 17 0 -2.566783 -1.526441 1.934419 14 17 0 -1.640461 -2.535914 -1.182183 15 17 0 1.642777 -2.532250 1.187764 16 17 0 2.562580 -1.531616 -1.933657 17 17 0 3.801408 0.040045 0.804040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.017266 0.000000 3 O 3.188208 1.171496 0.000000 4 C 2.062720 2.862890 3.766558 0.000000 5 C 2.062718 2.876953 3.790937 4.125003 0.000000 6 C 2.017267 2.774182 3.654361 2.876915 2.862862 7 O 3.231624 3.786495 4.513356 5.293331 1.169255 8 O 3.188211 3.654477 4.319271 3.790892 3.766531 9 O 3.231622 3.768752 4.479950 1.169253 5.293326 10 P 2.501307 3.196484 4.058870 3.287437 3.227914 11 P 2.501316 4.515907 5.684674 3.227871 3.287424 12 Cl 4.011827 3.557018 3.835144 4.923616 4.071575 13 Cl 4.113290 4.602558 5.262627 3.699197 5.382546 14 Cl 4.108381 5.196175 6.078547 5.141404 4.032615 15 Cl 4.107754 5.986260 7.118358 4.028992 5.143162 16 Cl 4.113548 5.986245 7.110405 5.382476 3.699876 17 Cl 4.012246 5.792411 6.871521 4.075054 4.921305 6 7 8 9 10 6 C 0.000000 7 O 3.768769 0.000000 8 O 1.171493 4.479978 0.000000 9 O 3.786442 6.461129 4.513288 0.000000 10 P 4.515884 4.084397 5.684652 4.156939 0.000000 11 P 3.196839 4.156925 4.059184 4.084392 3.669587 12 Cl 5.791742 4.551005 6.870843 5.718079 2.240536 13 Cl 5.985748 6.306103 7.109787 3.975869 2.233558 14 Cl 5.987268 4.466709 7.119477 5.989673 2.231617 15 Cl 5.194617 5.992243 6.076562 4.461958 4.121248 16 Cl 4.606335 3.976760 5.267594 6.305995 4.886233 17 Cl 3.556433 5.714822 3.833851 4.555728 5.734496 11 12 13 14 15 11 P 0.000000 12 Cl 5.733120 0.000000 13 Cl 4.889700 3.391193 0.000000 14 Cl 4.119711 3.379874 3.404455 0.000000 15 Cl 2.231627 6.341415 4.391986 4.049236 0.000000 16 Cl 2.233540 6.648102 6.424359 4.386214 3.404493 17 Cl 2.240528 7.770116 6.654734 6.339919 3.379886 16 17 16 Cl 0.000000 17 Cl 3.391134 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000003 1.031120 -0.000041 2 6 0 -1.385930 2.495576 0.062544 3 8 0 -2.157433 3.376159 0.104488 4 6 0 0.078583 1.061122 2.060964 5 6 0 -0.078518 1.061042 -2.061047 6 6 0 1.385425 2.496061 -0.062655 7 8 0 -0.121688 1.113739 -3.228316 8 8 0 2.156773 3.376775 -0.104618 9 8 0 0.121718 1.113929 3.228226 10 15 0 -1.834533 -0.669024 0.022871 11 15 0 1.834769 -0.668791 -0.022869 12 17 0 -3.804526 0.028806 -0.784696 13 17 0 -2.553697 -1.535651 1.951742 14 17 0 -1.648446 -2.545223 -1.171013 15 17 0 1.650710 -2.541559 1.176724 16 17 0 2.549446 -1.541024 -1.950859 17 17 0 3.806749 0.030685 0.778373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2326957 0.1740405 0.1489363 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.7027798086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576636946 A.U. after 16 cycles Convg = 0.1899D-09 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12223. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 -0.000001151 0.001917093 -0.000001592 2 6 0.005539899 -0.006136500 -0.000300244 3 8 -0.004820164 0.005416195 0.000271704 4 6 -0.000127030 -0.000821789 -0.008537722 5 6 0.000116533 -0.000826780 0.008536598 6 6 -0.005525680 -0.006150304 0.000301030 7 8 -0.000212123 0.000549484 -0.007049533 8 8 0.004811046 0.005423832 -0.000271632 9 8 0.000217438 0.000547620 0.007050701 10 15 -0.002297431 0.000462520 0.000414531 11 15 0.002298780 0.000462249 -0.000413148 12 17 -0.000473958 0.000858903 -0.000584233 13 17 0.000442349 -0.000138563 0.001534271 14 17 0.001522713 -0.001142789 -0.001355071 15 17 -0.001520023 -0.001138432 0.001360607 16 17 -0.000447029 -0.000142159 -0.001536214 17 17 0.000475831 0.000859419 0.000579948 ------------------------------------------------------------------- Cartesian Forces: Max 0.008537722 RMS 0.003202651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007255208 RMS 0.001966715 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.32D-02 DEPred=-1.58D-02 R= 8.37D-01 SS= 1.41D+00 RLast= 5.13D-01 DXNew= 8.4853D-01 1.5401D+00 Trust test= 8.37D-01 RLast= 5.13D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.04412 0.04412 0.04412 Eigenvalues --- 0.04413 0.04437 0.04437 0.04437 0.04437 Eigenvalues --- 0.04558 0.04588 0.05465 0.05484 0.09107 Eigenvalues --- 0.09224 0.09641 0.09697 0.10064 0.10516 Eigenvalues --- 0.10672 0.11339 0.11377 0.11411 0.11665 Eigenvalues --- 0.11705 0.13734 0.13903 0.14099 0.14950 Eigenvalues --- 0.15466 0.15900 0.24878 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25011 1.07721 1.08173 1.08694 1.16550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.87315150D-04 EMin= 2.29998254D-03 Quartic linear search produced a step of -0.04556. Iteration 1 RMS(Cart)= 0.01488113 RMS(Int)= 0.00010299 Iteration 2 RMS(Cart)= 0.00014256 RMS(Int)= 0.00001669 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81208 -0.00102 0.00159 -0.00959 -0.00800 3.80408 R2 3.89798 -0.00149 0.00154 -0.01401 -0.01247 3.88550 R3 3.89797 -0.00149 0.00154 -0.01401 -0.01247 3.88550 R4 3.81208 -0.00102 0.00159 -0.00960 -0.00800 3.80408 R5 4.72679 0.00056 0.00065 0.00324 0.00390 4.73068 R6 4.72680 0.00057 0.00065 0.00325 0.00390 4.73070 R7 2.21381 0.00726 0.00090 0.00511 0.00601 2.21981 R8 2.20957 0.00707 0.00091 0.00487 0.00578 2.21535 R9 2.20957 0.00707 0.00091 0.00487 0.00578 2.21535 R10 2.21380 0.00725 0.00090 0.00511 0.00601 2.21981 R11 4.23400 0.00090 0.00931 -0.00521 0.00409 4.23809 R12 4.22081 0.00123 0.00959 -0.00275 0.00683 4.22765 R13 4.21714 0.00182 0.00896 0.00249 0.01146 4.22860 R14 4.21716 0.00182 0.00897 0.00249 0.01145 4.22862 R15 4.22078 0.00123 0.00958 -0.00273 0.00685 4.22763 R16 4.23398 0.00090 0.00930 -0.00521 0.00409 4.23807 A1 1.55541 0.00008 0.00007 0.00045 0.00051 1.55592 A2 1.56511 0.00006 -0.00001 0.00096 0.00095 1.56606 A3 1.51638 0.00017 0.00029 0.00044 0.00073 1.51711 A4 1.56006 0.00015 -0.00022 0.00081 0.00059 1.56065 A5 1.56508 0.00006 -0.00001 0.00096 0.00095 1.56604 A6 1.59947 0.00017 -0.00017 0.00123 0.00105 1.60053 A7 1.56186 -0.00029 0.00012 -0.00252 -0.00240 1.55945 A8 1.55539 0.00008 0.00007 0.00046 0.00053 1.55592 A9 1.56189 -0.00029 0.00012 -0.00254 -0.00242 1.55947 A10 1.59946 0.00017 -0.00017 0.00123 0.00106 1.60052 A11 1.56028 0.00015 -0.00022 0.00079 0.00057 1.56085 A12 1.64701 -0.00046 0.00015 -0.00195 -0.00180 1.64521 A13 2.01515 -0.00057 -0.00014 0.00098 0.00085 2.01600 A14 2.10341 -0.00134 0.00047 -0.00541 -0.00498 2.09843 A15 2.10063 -0.00307 0.00141 -0.01599 -0.01463 2.08600 A16 1.72036 0.00160 -0.00101 0.01204 0.01103 1.73140 A17 1.71362 0.00211 -0.00064 0.00831 0.00768 1.72130 A18 1.73417 0.00270 -0.00067 0.00674 0.00600 1.74017 A19 2.10008 -0.00306 0.00141 -0.01598 -0.01462 2.08546 A20 2.10364 -0.00135 0.00047 -0.00546 -0.00503 2.09861 A21 2.01548 -0.00056 -0.00014 0.00101 0.00088 2.01636 A22 1.73420 0.00271 -0.00067 0.00674 0.00600 1.74020 A23 1.71363 0.00210 -0.00064 0.00833 0.00769 1.72132 A24 1.72034 0.00160 -0.00101 0.01203 0.01103 1.73137 A25 3.17990 -0.00012 -0.00012 -0.00270 -0.00282 3.17708 A26 3.16308 0.00033 0.00011 0.00681 0.00691 3.16999 A27 3.16300 0.00034 0.00011 0.00708 0.00719 3.17019 A28 3.17973 -0.00010 -0.00011 -0.00220 -0.00232 3.17741 A29 3.13481 -0.00007 0.00005 -0.00176 -0.00171 3.13309 A30 3.11312 -0.00029 -0.00007 -0.00639 -0.00645 3.10667 A31 3.11313 -0.00029 -0.00006 -0.00632 -0.00638 3.10675 A32 3.13481 -0.00007 0.00005 -0.00176 -0.00172 3.13309 D1 0.44636 0.00028 -0.00047 0.00210 0.00162 0.44798 D2 -1.61623 -0.00036 0.00072 -0.01155 -0.01081 -1.62704 D3 2.49690 0.00020 -0.00034 0.00144 0.00109 2.49799 D4 2.00145 0.00036 -0.00041 0.00255 0.00214 2.00359 D5 -0.06113 -0.00028 0.00078 -0.01109 -0.01030 -0.07143 D6 -2.23119 0.00028 -0.00027 0.00190 0.00161 -2.22958 D7 -1.11885 0.00022 -0.00046 0.00111 0.00065 -1.11820 D8 3.10175 -0.00042 0.00073 -0.01253 -0.01179 3.08996 D9 0.93170 0.00014 -0.00033 0.00046 0.00012 0.93182 D10 -2.71771 0.00006 -0.00030 0.00006 -0.00024 -2.71796 D11 1.50288 -0.00057 0.00089 -0.01358 -0.01268 1.49020 D12 -0.66717 -0.00002 -0.00017 -0.00059 -0.00077 -0.66794 D13 0.92823 0.00014 -0.00033 0.00047 0.00013 0.92837 D14 3.09798 -0.00042 0.00073 -0.01255 -0.01180 3.08617 D15 -1.12216 0.00022 -0.00046 0.00108 0.00062 -1.12154 D16 -2.23469 0.00028 -0.00027 0.00193 0.00164 -2.23305 D17 -0.06495 -0.00028 0.00078 -0.01109 -0.01030 -0.07525 D18 1.99810 0.00036 -0.00041 0.00253 0.00213 2.00023 D19 2.49341 0.00020 -0.00034 0.00145 0.00111 2.49452 D20 -1.62003 -0.00036 0.00072 -0.01157 -0.01083 -1.63086 D21 0.44302 0.00027 -0.00047 0.00206 0.00159 0.44461 D22 -0.67064 -0.00002 -0.00017 -0.00058 -0.00076 -0.67140 D23 1.49910 -0.00057 0.00089 -0.01360 -0.01270 1.48640 D24 -2.72104 0.00006 -0.00030 0.00002 -0.00027 -2.72131 Item Value Threshold Converged? Maximum Force 0.007255 0.000450 NO RMS Force 0.001967 0.000300 NO Maximum Displacement 0.060923 0.001800 NO RMS Displacement 0.014974 0.001200 NO Predicted change in Energy=-2.772018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 1.043440 -0.000020 2 6 0 -1.383847 2.504327 0.055507 3 8 0 -2.160410 3.384793 0.095346 4 6 0 0.067308 1.071236 2.054809 5 6 0 -0.067280 1.071222 -2.054850 6 6 0 1.383348 2.504798 -0.055516 7 8 0 -0.101877 1.132794 -3.225033 8 8 0 2.159321 3.385781 -0.095331 9 8 0 0.102131 1.132712 3.224989 10 15 0 -1.834630 -0.659767 0.008647 11 15 0 1.834880 -0.659514 -0.008678 12 17 0 -3.801730 0.035398 -0.814136 13 17 0 -2.545159 -1.540163 1.938674 14 17 0 -1.608235 -2.530277 -1.198477 15 17 0 1.610538 -2.526619 1.204102 16 17 0 2.540820 -1.545407 -1.937862 17 17 0 3.804050 0.037249 0.807754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.013034 0.000000 3 O 3.187225 1.174674 0.000000 4 C 2.056119 2.856013 3.762283 0.000000 5 C 2.056118 2.870669 3.789082 4.111862 0.000000 6 C 2.013032 2.769421 3.654500 2.870633 2.856011 7 O 3.227858 3.779748 4.509321 5.282911 1.172313 8 O 3.187211 3.654279 4.323938 3.789029 3.762266 9 O 3.227861 3.759664 4.470529 1.172311 5.282914 10 P 2.503370 3.196388 4.058586 3.286414 3.221470 11 P 2.503380 4.513781 5.685912 3.221457 3.286409 12 Cl 4.016477 3.563432 3.839211 4.926790 4.069204 13 Cl 4.112344 4.610082 5.272673 3.695656 5.376564 14 Cl 4.098070 5.193271 6.080044 5.134414 4.009828 15 Cl 4.097446 5.966241 7.098886 4.006222 5.136176 16 Cl 4.112557 5.981378 7.109316 5.376477 3.696298 17 Cl 4.016928 5.793671 6.876653 4.072777 4.924509 6 7 8 9 10 6 C 0.000000 7 O 3.759539 0.000000 8 O 1.174671 4.470347 0.000000 9 O 3.779662 6.453248 4.509199 0.000000 10 P 4.513754 4.083185 5.685853 4.160395 0.000000 11 P 3.196708 4.160330 4.059210 4.083026 3.669552 12 Cl 5.792968 4.550342 6.875746 5.723527 2.242701 13 Cl 5.980942 6.306996 7.108744 3.975803 2.237174 14 Cl 5.967237 4.449061 7.100082 5.992487 2.237680 15 Cl 5.191667 5.995074 6.078336 4.444095 4.096759 16 Cl 4.613798 3.976609 5.277981 6.306708 4.870095 17 Cl 3.562839 5.720127 3.838406 4.554917 5.737518 11 12 13 14 15 11 P 0.000000 12 Cl 5.736118 0.000000 13 Cl 4.873650 3.411646 0.000000 14 Cl 4.095171 3.397326 3.420506 0.000000 15 Cl 2.237687 6.319008 4.333879 4.016579 0.000000 16 Cl 2.237166 6.632469 6.394899 4.327970 3.420547 17 Cl 2.242692 7.776787 6.639251 6.317435 3.397353 16 17 16 Cl 0.000000 17 Cl 3.411592 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000005 1.034542 -0.000026 2 6 0 -1.383286 2.495431 0.067922 3 8 0 -2.159459 3.375899 0.114729 4 6 0 0.085775 1.062357 2.054115 5 6 0 -0.085738 1.062306 -2.054168 6 6 0 1.382800 2.495898 -0.067963 7 8 0 -0.130849 1.123867 -3.223994 8 8 0 2.158384 3.376881 -0.114759 9 8 0 0.131113 1.123844 3.223935 10 15 0 -1.834475 -0.668663 0.025143 11 15 0 1.834732 -0.668414 -0.025156 12 17 0 -3.808889 0.026496 -0.779936 13 17 0 -2.527632 -1.549041 1.961485 14 17 0 -1.618939 -2.539185 -1.183949 15 17 0 1.621295 -2.535507 1.189608 16 17 0 2.523306 -1.554325 -1.960598 17 17 0 3.811159 0.028356 0.773540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2321680 0.1746841 0.1494369 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 997.1483276223 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576970415 A.U. after 14 cycles Convg = 0.6831D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 0.000000125 -0.000060632 0.000000632 2 6 0.000708073 -0.001110777 0.000017271 3 8 -0.000859220 0.001110065 0.000034553 4 6 -0.000063101 0.000481530 -0.000711997 5 6 0.000078907 0.000486585 0.000711349 6 6 -0.000724898 -0.001094866 -0.000018389 7 8 -0.000128950 -0.000148835 -0.001397900 8 8 0.000869619 0.001102357 -0.000034297 9 8 0.000121988 -0.000145331 0.001397830 10 15 -0.001976679 -0.000439645 0.000290828 11 15 0.001974323 -0.000443125 -0.000289178 12 17 0.000214933 0.000013792 0.000025850 13 17 0.000203557 0.000154876 0.000181158 14 17 0.000605008 -0.000038061 -0.000495463 15 17 -0.000604437 -0.000037468 0.000497736 16 17 -0.000202751 0.000155946 -0.000183309 17 17 -0.000216497 0.000013590 -0.000026673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976679 RMS 0.000668115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001625508 RMS 0.000554330 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.33D-04 DEPred=-2.77D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 5.66D-02 DXNew= 1.4270D+00 1.6979D-01 Trust test= 1.20D+00 RLast= 5.66D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.04209 0.04412 0.04412 Eigenvalues --- 0.04413 0.04416 0.04437 0.04437 0.04445 Eigenvalues --- 0.04719 0.04728 0.05351 0.05511 0.08797 Eigenvalues --- 0.09224 0.09682 0.09706 0.10181 0.10464 Eigenvalues --- 0.10656 0.11334 0.11339 0.11411 0.11564 Eigenvalues --- 0.11705 0.13734 0.13914 0.14705 0.14875 Eigenvalues --- 0.15466 0.17314 0.19646 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25649 1.07721 1.08068 1.08694 1.10282 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.27544994D-04 EMin= 2.27560877D-03 Quartic linear search produced a step of 0.27396. Iteration 1 RMS(Cart)= 0.02086349 RMS(Int)= 0.00019197 Iteration 2 RMS(Cart)= 0.00020036 RMS(Int)= 0.00001520 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80408 0.00010 -0.00219 -0.00026 -0.00245 3.80163 R2 3.88550 0.00069 -0.00342 0.00528 0.00186 3.88736 R3 3.88550 0.00069 -0.00342 0.00528 0.00186 3.88736 R4 3.80408 0.00011 -0.00219 -0.00025 -0.00244 3.80164 R5 4.73068 0.00091 0.00107 0.01146 0.01253 4.74322 R6 4.73070 0.00091 0.00107 0.01146 0.01253 4.74323 R7 2.21981 0.00140 0.00165 0.00091 0.00256 2.22237 R8 2.21535 0.00139 0.00158 0.00088 0.00247 2.21781 R9 2.21535 0.00139 0.00158 0.00088 0.00247 2.21782 R10 2.21981 0.00140 0.00165 0.00092 0.00256 2.22237 R11 4.23809 -0.00019 0.00112 -0.00559 -0.00447 4.23362 R12 4.22765 0.00003 0.00187 -0.00316 -0.00129 4.22636 R13 4.22860 0.00036 0.00314 0.00044 0.00358 4.23218 R14 4.22862 0.00036 0.00314 0.00046 0.00359 4.23221 R15 4.22763 0.00003 0.00188 -0.00314 -0.00127 4.22636 R16 4.23807 -0.00020 0.00112 -0.00561 -0.00449 4.23358 A1 1.55592 -0.00013 0.00014 -0.00203 -0.00189 1.55403 A2 1.56606 -0.00009 0.00026 -0.00083 -0.00057 1.56549 A3 1.51711 0.00015 0.00020 0.00079 0.00099 1.51810 A4 1.56065 -0.00007 0.00016 -0.00032 -0.00016 1.56049 A5 1.56604 -0.00009 0.00026 -0.00087 -0.00060 1.56543 A6 1.60053 0.00030 0.00029 0.00340 0.00368 1.60421 A7 1.55945 -0.00010 -0.00066 -0.00068 -0.00133 1.55812 A8 1.55592 -0.00013 0.00015 -0.00207 -0.00192 1.55400 A9 1.55947 -0.00009 -0.00066 -0.00064 -0.00130 1.55817 A10 1.60052 0.00030 0.00029 0.00337 0.00366 1.60418 A11 1.56085 -0.00006 0.00016 -0.00028 -0.00012 1.56073 A12 1.64521 -0.00001 -0.00049 -0.00006 -0.00055 1.64466 A13 2.01600 0.00022 0.00023 0.00206 0.00230 2.01830 A14 2.09843 -0.00032 -0.00136 -0.00090 -0.00230 2.09613 A15 2.08600 -0.00163 -0.00401 -0.00988 -0.01393 2.07208 A16 1.73140 0.00025 0.00302 0.00390 0.00693 1.73833 A17 1.72130 0.00072 0.00210 0.00231 0.00441 1.72572 A18 1.74017 0.00125 0.00164 0.00504 0.00662 1.74679 A19 2.08546 -0.00162 -0.00400 -0.00986 -0.01391 2.07156 A20 2.09861 -0.00033 -0.00138 -0.00092 -0.00234 2.09627 A21 2.01636 0.00022 0.00024 0.00205 0.00230 2.01865 A22 1.74020 0.00125 0.00164 0.00506 0.00664 1.74684 A23 1.72132 0.00072 0.00211 0.00232 0.00443 1.72575 A24 1.73137 0.00025 0.00302 0.00388 0.00691 1.73828 A25 3.17708 0.00020 -0.00077 0.00581 0.00504 3.18212 A26 3.16999 -0.00046 0.00189 -0.01340 -0.01151 3.15849 A27 3.17019 -0.00047 0.00197 -0.01390 -0.01193 3.15826 A28 3.17741 0.00017 -0.00063 0.00491 0.00428 3.18169 A29 3.13309 0.00002 -0.00047 0.00056 0.00009 3.13319 A30 3.10667 0.00018 -0.00177 0.00543 0.00366 3.11033 A31 3.10675 0.00018 -0.00175 0.00532 0.00357 3.11031 A32 3.13309 0.00002 -0.00047 0.00059 0.00012 3.13321 D1 0.44798 0.00018 0.00044 -0.01034 -0.00989 0.43809 D2 -1.62704 -0.00010 -0.00296 -0.01712 -0.02007 -1.64711 D3 2.49799 0.00003 0.00030 -0.01346 -0.01317 2.48483 D4 2.00359 0.00004 0.00059 -0.01242 -0.01183 1.99176 D5 -0.07143 -0.00023 -0.00282 -0.01920 -0.02201 -0.09344 D6 -2.22958 -0.00010 0.00044 -0.01553 -0.01510 -2.24468 D7 -1.11820 0.00026 0.00018 -0.00952 -0.00934 -1.12753 D8 3.08996 -0.00001 -0.00323 -0.01630 -0.01951 3.07045 D9 0.93182 0.00012 0.00003 -0.01263 -0.01261 0.91921 D10 -2.71796 -0.00003 -0.00007 -0.01285 -0.01291 -2.73087 D11 1.49020 -0.00031 -0.00347 -0.01963 -0.02309 1.46712 D12 -0.66794 -0.00018 -0.00021 -0.01596 -0.01619 -0.68413 D13 0.92837 0.00012 0.00004 -0.01236 -0.01233 0.91603 D14 3.08617 -0.00001 -0.00323 -0.01598 -0.01921 3.06696 D15 -1.12154 0.00026 0.00017 -0.00926 -0.00909 -1.13063 D16 -2.23305 -0.00010 0.00045 -0.01532 -0.01488 -2.24793 D17 -0.07525 -0.00023 -0.00282 -0.01895 -0.02176 -0.09700 D18 2.00023 0.00004 0.00058 -0.01222 -0.01164 1.98859 D19 2.49452 0.00003 0.00030 -0.01321 -0.01292 2.48159 D20 -1.63086 -0.00010 -0.00297 -0.01684 -0.01980 -1.65066 D21 0.44461 0.00018 0.00044 -0.01011 -0.00968 0.43493 D22 -0.67140 -0.00018 -0.00021 -0.01571 -0.01593 -0.68733 D23 1.48640 -0.00031 -0.00348 -0.01934 -0.02281 1.46359 D24 -2.72131 -0.00003 -0.00008 -0.01261 -0.01269 -2.73400 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.077418 0.001800 NO RMS Displacement 0.020906 0.001200 NO Predicted change in Energy=-8.021235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000031 1.046537 -0.000033 2 6 0 -1.383720 2.505748 0.056539 3 8 0 -2.157179 3.390713 0.097049 4 6 0 0.066972 1.077920 2.055739 5 6 0 -0.066921 1.077855 -2.055810 6 6 0 1.383062 2.506318 -0.056601 7 8 0 -0.109707 1.129848 -3.227495 8 8 0 2.156544 3.391261 -0.097090 9 8 0 0.109605 1.130119 3.227418 10 15 0 -1.839040 -0.661722 0.002068 11 15 0 1.839281 -0.661407 -0.002075 12 17 0 -3.810490 0.035220 -0.802148 13 17 0 -2.522349 -1.571749 1.927383 14 17 0 -1.593067 -2.509379 -1.239445 15 17 0 1.595305 -2.505777 1.244735 16 17 0 2.518356 -1.576525 -1.926478 17 17 0 3.812607 0.037024 0.796168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011738 0.000000 3 O 3.187141 1.176028 0.000000 4 C 2.057103 2.853069 3.759299 0.000000 5 C 2.057103 2.869644 3.788574 4.113728 0.000000 6 C 2.011742 2.769094 3.652269 2.869564 2.853033 7 O 3.230399 3.781678 4.511789 5.286442 1.173618 8 O 3.187156 3.652561 4.318089 3.788473 3.759286 9 O 3.230394 3.765216 4.477478 1.173616 5.286434 10 P 2.510001 3.200492 4.066013 3.297998 3.225119 11 P 2.510010 4.519076 5.692205 3.225048 3.297949 12 Cl 4.023151 3.567922 3.847250 4.928432 4.083266 13 Cl 4.114905 4.628447 5.301840 3.706994 5.377299 14 Cl 4.088820 5.184101 6.075815 5.146132 3.982941 15 Cl 4.088213 5.949940 7.082861 3.979499 5.147719 16 Cl 4.115085 5.985275 7.115388 5.377120 3.707576 17 Cl 4.023589 5.800299 6.882902 4.086535 4.926241 6 7 8 9 10 6 C 0.000000 7 O 3.765315 0.000000 8 O 1.176026 4.477647 0.000000 9 O 3.781587 6.458637 4.511659 0.000000 10 P 4.519055 4.078038 5.692204 4.172624 0.000000 11 P 3.200874 4.172587 4.066178 4.078109 3.678323 12 Cl 5.799582 4.558104 6.882268 5.727421 2.240336 13 Cl 5.984903 6.300177 7.114914 3.989658 2.236492 14 Cl 5.950940 4.404165 7.083933 6.008153 2.239575 15 Cl 5.182627 6.010464 6.073758 4.399781 4.091392 16 Cl 4.631948 3.990465 5.306267 6.300052 4.852119 17 Cl 3.567537 5.724393 3.845954 4.562681 5.749779 11 12 13 14 15 11 P 0.000000 12 Cl 5.748505 0.000000 13 Cl 4.855445 3.419356 0.000000 14 Cl 4.089877 3.403407 3.430964 0.000000 15 Cl 2.239589 6.314192 4.277089 4.041891 0.000000 16 Cl 2.236495 6.626925 6.345154 4.271537 3.431054 17 Cl 2.240316 7.788853 6.633210 6.312622 3.403451 16 17 16 Cl 0.000000 17 Cl 3.419273 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000016 1.038276 -0.000061 2 6 0 -1.382606 2.497547 0.077252 3 8 0 -2.155332 3.382546 0.129353 4 6 0 0.097894 1.069708 2.054471 5 6 0 -0.097746 1.069545 -2.054602 6 6 0 1.382164 2.497998 -0.077437 7 8 0 -0.158125 1.121510 -3.225513 8 8 0 2.154988 3.382907 -0.129562 9 8 0 0.158125 1.121935 3.225377 10 15 0 -1.838825 -0.669905 0.029709 11 15 0 1.839019 -0.669746 -0.029688 12 17 0 -3.822104 0.027099 -0.744821 13 17 0 -2.493174 -1.579856 1.965094 14 17 0 -1.611606 -2.517605 -1.215311 15 17 0 1.613723 -2.514074 1.220694 16 17 0 2.489072 -1.584941 -1.964052 17 17 0 3.824143 0.028623 0.738804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316510 0.1748653 0.1496217 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.7966605709 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577043781 A.U. after 15 cycles Convg = 0.1804D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 -0.000000030 0.000798626 -0.000003524 2 6 -0.000395958 0.000813997 -0.000051802 3 8 0.000392148 -0.000681239 -0.000004137 4 6 0.000404465 -0.000805441 0.001193012 5 6 -0.000432105 -0.000817285 -0.001191230 6 6 0.000425205 0.000785147 0.000054182 7 8 0.000245056 0.000346378 0.000987706 8 8 -0.000410198 -0.000667225 0.000003315 9 8 -0.000232228 0.000340382 -0.000988553 10 15 -0.000238492 0.000009782 0.000099450 11 15 0.000241398 0.000011597 -0.000099227 12 17 -0.000046611 -0.000185503 0.000126200 13 17 -0.000146765 0.000009733 -0.000093855 14 17 0.000102388 0.000107254 -0.000072181 15 17 -0.000103184 0.000109084 0.000070258 16 17 0.000146713 0.000011211 0.000094379 17 17 0.000048198 -0.000186499 -0.000123992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193012 RMS 0.000457168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000980207 RMS 0.000329373 Search for a local minimum. Step number 5 out of a maximum of 82 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 2 3 4 5 DE= -7.34D-05 DEPred=-8.02D-05 R= 9.15D-01 SS= 1.41D+00 RLast= 8.71D-02 DXNew= 1.4270D+00 2.6119D-01 Trust test= 9.15D-01 RLast= 8.71D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00212 0.00230 0.03666 0.04412 0.04412 Eigenvalues --- 0.04413 0.04415 0.04437 0.04437 0.04445 Eigenvalues --- 0.04810 0.05245 0.05539 0.06043 0.08200 Eigenvalues --- 0.09224 0.09710 0.09999 0.10241 0.10574 Eigenvalues --- 0.10654 0.11339 0.11341 0.11411 0.11554 Eigenvalues --- 0.11705 0.13734 0.13914 0.14457 0.14884 Eigenvalues --- 0.15466 0.17530 0.18196 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25051 Eigenvalues --- 0.27152 1.07721 1.08076 1.08694 1.18774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 5 4 RFO step: Lambda=-1.67840929D-05. DIIS coeffs: 0.92540 0.07460 Iteration 1 RMS(Cart)= 0.01391476 RMS(Int)= 0.00008441 Iteration 2 RMS(Cart)= 0.00008940 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80163 0.00010 0.00018 -0.00081 -0.00062 3.80101 R2 3.88736 0.00020 -0.00014 0.00139 0.00125 3.88861 R3 3.88736 0.00020 -0.00014 0.00139 0.00125 3.88861 R4 3.80164 0.00009 0.00018 -0.00082 -0.00064 3.80100 R5 4.74322 0.00028 -0.00093 0.00781 0.00687 4.75009 R6 4.74323 0.00028 -0.00093 0.00780 0.00687 4.75010 R7 2.22237 -0.00077 -0.00019 0.00053 0.00034 2.22271 R8 2.21781 -0.00098 -0.00018 0.00031 0.00013 2.21794 R9 2.21782 -0.00098 -0.00018 0.00031 0.00013 2.21794 R10 2.22237 -0.00077 -0.00019 0.00053 0.00034 2.22271 R11 4.23362 -0.00006 0.00033 -0.00265 -0.00231 4.23131 R12 4.22636 -0.00004 0.00010 -0.00115 -0.00105 4.22530 R13 4.23218 -0.00004 -0.00027 0.00099 0.00072 4.23291 R14 4.23221 -0.00004 -0.00027 0.00098 0.00071 4.23292 R15 4.22636 -0.00004 0.00009 -0.00115 -0.00106 4.22531 R16 4.23358 -0.00006 0.00033 -0.00264 -0.00230 4.23128 A1 1.55403 0.00018 0.00014 0.00086 0.00100 1.55503 A2 1.56549 0.00009 0.00004 0.00090 0.00094 1.56643 A3 1.51810 0.00001 -0.00007 0.00042 0.00034 1.51844 A4 1.56049 0.00001 0.00001 0.00005 0.00006 1.56056 A5 1.56543 0.00009 0.00005 0.00091 0.00095 1.56639 A6 1.60421 -0.00006 -0.00027 0.00068 0.00041 1.60462 A7 1.55812 -0.00020 0.00010 -0.00235 -0.00225 1.55587 A8 1.55400 0.00018 0.00014 0.00090 0.00104 1.55505 A9 1.55817 -0.00020 0.00010 -0.00237 -0.00227 1.55590 A10 1.60418 -0.00005 -0.00027 0.00071 0.00044 1.60462 A11 1.56073 -0.00001 0.00001 -0.00001 0.00000 1.56073 A12 1.64466 0.00000 0.00004 -0.00038 -0.00034 1.64432 A13 2.01830 0.00052 -0.00017 0.00285 0.00267 2.02097 A14 2.09613 0.00036 0.00017 0.00035 0.00052 2.09665 A15 2.07208 -0.00055 0.00104 -0.00834 -0.00730 2.06477 A16 1.73833 -0.00053 -0.00052 0.00152 0.00100 1.73933 A17 1.72572 -0.00003 -0.00033 0.00169 0.00136 1.72708 A18 1.74679 0.00014 -0.00049 0.00339 0.00290 1.74968 A19 2.07156 -0.00055 0.00104 -0.00835 -0.00731 2.06424 A20 2.09627 0.00036 0.00017 0.00033 0.00050 2.09677 A21 2.01865 0.00053 -0.00017 0.00287 0.00269 2.02135 A22 1.74684 0.00014 -0.00050 0.00340 0.00290 1.74974 A23 1.72575 -0.00003 -0.00033 0.00170 0.00137 1.72712 A24 1.73828 -0.00053 -0.00052 0.00152 0.00100 1.73928 A25 3.18212 -0.00034 -0.00038 -0.00548 -0.00585 3.17627 A26 3.15849 0.00089 0.00086 0.01490 0.01576 3.17425 A27 3.15826 0.00092 0.00089 0.01539 0.01628 3.17453 A28 3.18169 -0.00029 -0.00032 -0.00466 -0.00498 3.17671 A29 3.13319 -0.00004 -0.00001 -0.00083 -0.00084 3.13235 A30 3.11033 -0.00027 -0.00027 -0.00458 -0.00485 3.10548 A31 3.11031 -0.00026 -0.00027 -0.00446 -0.00473 3.10559 A32 3.13321 -0.00004 -0.00001 -0.00086 -0.00087 3.13235 D1 0.43809 0.00000 0.00074 -0.00876 -0.00802 0.43007 D2 -1.64711 -0.00004 0.00150 -0.01394 -0.01245 -1.65956 D3 2.48483 -0.00004 0.00098 -0.01079 -0.00981 2.47502 D4 1.99176 0.00018 0.00088 -0.00791 -0.00702 1.98474 D5 -0.09344 0.00014 0.00164 -0.01309 -0.01145 -0.10489 D6 -2.24468 0.00013 0.00113 -0.00994 -0.00881 -2.25349 D7 -1.12753 -0.00009 0.00070 -0.00968 -0.00898 -1.13651 D8 3.07045 -0.00013 0.00146 -0.01486 -0.01341 3.05704 D9 0.91921 -0.00014 0.00094 -0.01171 -0.01077 0.90844 D10 -2.73087 -0.00003 0.00096 -0.01022 -0.00926 -2.74013 D11 1.46712 -0.00007 0.00172 -0.01541 -0.01369 1.45343 D12 -0.68413 -0.00007 0.00121 -0.01225 -0.01105 -0.69518 D13 0.91603 -0.00014 0.00092 -0.01121 -0.01029 0.90574 D14 3.06696 -0.00014 0.00143 -0.01438 -0.01295 3.05401 D15 -1.13063 -0.00010 0.00068 -0.00920 -0.00852 -1.13915 D16 -2.24793 0.00014 0.00111 -0.00939 -0.00828 -2.25621 D17 -0.09700 0.00014 0.00162 -0.01256 -0.01094 -0.10794 D18 1.98859 0.00018 0.00087 -0.00737 -0.00650 1.98208 D19 2.48159 -0.00004 0.00096 -0.01028 -0.00931 2.47228 D20 -1.65066 -0.00004 0.00148 -0.01345 -0.01198 -1.66264 D21 0.43493 0.00000 0.00072 -0.00827 -0.00754 0.42739 D22 -0.68733 -0.00007 0.00119 -0.01172 -0.01054 -0.69787 D23 1.46359 -0.00007 0.00170 -0.01490 -0.01320 1.45040 D24 -2.73400 -0.00003 0.00095 -0.00971 -0.00876 -2.74277 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.044541 0.001800 NO RMS Displacement 0.013919 0.001200 NO Predicted change in Energy=-2.846431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000002 1.048072 -0.000076 2 6 0 -1.383604 2.506877 0.057353 3 8 0 -2.162417 3.387313 0.099216 4 6 0 0.068466 1.076793 2.056350 5 6 0 -0.068442 1.076506 -2.056506 6 6 0 1.383142 2.507300 -0.057633 7 8 0 -0.100674 1.142738 -3.227878 8 8 0 2.161295 3.388311 -0.099568 9 8 0 0.101024 1.143035 3.227710 10 15 0 -1.841421 -0.662938 0.000073 11 15 0 1.841656 -0.662691 0.000031 12 17 0 -3.818349 0.033271 -0.787755 13 17 0 -2.509437 -1.592642 1.920699 14 17 0 -1.588529 -2.495441 -1.263015 15 17 0 1.590281 -2.492151 1.267835 16 17 0 2.506025 -1.597007 -1.919624 17 17 0 3.820211 0.034655 0.782711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011409 0.000000 3 O 3.187153 1.176209 0.000000 4 C 2.057766 2.854757 3.761079 0.000000 5 C 2.057765 2.871239 3.791002 4.115135 0.000000 6 C 2.011404 2.769134 3.656502 2.871175 2.854779 7 O 3.230758 3.781472 4.512034 5.287345 1.173685 8 O 3.187135 3.656208 4.328279 3.790914 3.761087 9 O 3.230763 3.757039 4.466253 1.173683 5.287351 10 P 2.513638 3.203218 4.064160 3.301910 3.224692 11 P 2.513645 4.522361 5.696048 3.224663 3.301913 12 Cl 4.028651 3.572243 3.844272 4.928002 4.093882 13 Cl 4.118253 4.641726 5.313960 3.713471 5.375963 14 Cl 4.083493 5.177698 6.065625 5.150211 3.962209 15 Cl 4.082863 5.941342 7.072235 3.959171 5.151497 16 Cl 4.118407 5.989951 7.121341 5.375804 3.714067 17 Cl 4.029119 5.806696 6.891974 4.096803 4.926280 6 7 8 9 10 6 C 0.000000 7 O 3.756886 0.000000 8 O 1.176207 4.466030 0.000000 9 O 3.781338 6.458738 4.511847 0.000000 10 P 4.522338 4.087827 5.695988 4.177591 0.000000 11 P 3.203498 4.177513 4.064813 4.087585 3.683077 12 Cl 5.805980 4.583255 6.891011 5.719879 2.239112 13 Cl 5.989615 6.308113 7.120893 4.000839 2.235934 14 Cl 5.942322 4.394399 7.073424 6.021603 2.239958 15 Cl 5.176319 6.023552 6.064296 4.390168 4.090210 16 Cl 4.644697 4.001576 5.318349 6.307687 4.843347 17 Cl 3.572038 5.717168 3.844142 4.586816 5.757885 11 12 13 14 15 11 P 0.000000 12 Cl 5.756789 0.000000 13 Cl 4.846213 3.419440 0.000000 14 Cl 4.089062 3.404754 3.434989 0.000000 15 Cl 2.239964 6.313199 4.247709 4.063256 0.000000 16 Cl 2.235936 6.628472 6.316879 4.243076 3.435079 17 Cl 2.239098 7.798330 6.633819 6.311961 3.404803 16 17 16 Cl 0.000000 17 Cl 3.419360 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000015 1.040366 -0.000035 2 6 0 -1.382491 2.499180 0.079383 3 8 0 -2.160535 3.379619 0.133625 4 6 0 0.101025 1.068953 2.055052 5 6 0 -0.100966 1.068936 -2.055122 6 6 0 1.382089 2.499586 -0.079382 7 8 0 -0.151734 1.135245 -3.225832 8 8 0 2.159489 3.380594 -0.133572 9 8 0 0.152120 1.135118 3.225754 10 15 0 -1.841188 -0.670628 0.029149 11 15 0 1.841427 -0.670412 -0.029189 12 17 0 -3.830331 0.025650 -0.727243 13 17 0 -2.478728 -1.600451 1.960048 14 17 0 -1.608338 -2.503050 -1.237903 15 17 0 1.610133 -2.499953 1.242315 16 17 0 2.475319 -1.604608 -1.959181 17 17 0 3.832130 0.026866 0.722120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315086 0.1748243 0.1496075 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5663529265 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577054052 A.U. after 14 cycles Convg = 0.5220D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 0.000000061 -0.000700213 0.000002250 2 6 -0.000776733 0.000428573 0.000117057 3 8 0.000700738 -0.000580012 -0.000062675 4 6 -0.000308203 0.000801872 0.000982716 5 6 0.000333312 0.000810643 -0.000983192 6 6 0.000751118 0.000450755 -0.000120523 7 8 -0.000156651 -0.000404605 0.001028305 8 8 -0.000683316 -0.000591465 0.000063497 9 8 0.000144481 -0.000399082 -0.001028674 10 15 0.000491989 0.000294766 0.000073967 11 15 -0.000497190 0.000291400 -0.000072273 12 17 -0.000163089 -0.000170072 0.000089374 13 17 -0.000224669 -0.000069594 -0.000104284 14 17 -0.000075499 0.000038513 0.000041063 15 17 0.000077012 0.000035350 -0.000041036 16 17 0.000226263 -0.000068330 0.000103783 17 17 0.000160377 -0.000168500 -0.000089354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028674 RMS 0.000455802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001045151 RMS 0.000325375 Search for a local minimum. Step number 6 out of a maximum of 82 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 2 3 4 5 6 DE= -1.03D-05 DEPred=-2.85D-05 R= 3.61D-01 Trust test= 3.61D-01 RLast= 5.88D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00203 0.00230 0.03852 0.04412 0.04412 Eigenvalues --- 0.04413 0.04417 0.04437 0.04437 0.04449 Eigenvalues --- 0.04838 0.05347 0.05546 0.07856 0.07935 Eigenvalues --- 0.09224 0.09713 0.10022 0.10355 0.10649 Eigenvalues --- 0.11301 0.11339 0.11411 0.11506 0.11705 Eigenvalues --- 0.12624 0.13734 0.13916 0.14349 0.15087 Eigenvalues --- 0.15466 0.16665 0.17927 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25050 0.25130 Eigenvalues --- 0.27894 1.07721 1.08040 1.08694 1.20117 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 6 5 4 RFO step: Lambda=-1.18422520D-05. DIIS coeffs: 0.61033 0.38656 0.00311 Iteration 1 RMS(Cart)= 0.00238501 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80101 -0.00006 0.00025 -0.00022 0.00003 3.80104 R2 3.88861 -0.00004 -0.00049 0.00010 -0.00039 3.88822 R3 3.88861 -0.00004 -0.00049 0.00010 -0.00039 3.88822 R4 3.80100 -0.00005 0.00026 -0.00022 0.00003 3.80104 R5 4.75009 -0.00009 -0.00272 0.00136 -0.00136 4.74873 R6 4.75010 -0.00009 -0.00272 0.00135 -0.00136 4.74874 R7 2.22271 -0.00090 -0.00014 -0.00049 -0.00063 2.22208 R8 2.21794 -0.00105 -0.00006 -0.00065 -0.00071 2.21723 R9 2.21794 -0.00104 -0.00006 -0.00065 -0.00071 2.21723 R10 2.22271 -0.00090 -0.00014 -0.00049 -0.00063 2.22208 R11 4.23131 0.00006 0.00092 -0.00007 0.00084 4.23215 R12 4.22530 0.00001 0.00041 -0.00009 0.00033 4.22563 R13 4.23291 -0.00006 -0.00029 -0.00010 -0.00040 4.23251 R14 4.23292 -0.00006 -0.00029 -0.00010 -0.00039 4.23253 R15 4.22531 0.00001 0.00042 -0.00009 0.00033 4.22563 R16 4.23128 0.00006 0.00091 -0.00007 0.00084 4.23212 A1 1.55503 -0.00016 -0.00038 -0.00010 -0.00048 1.55455 A2 1.56643 -0.00007 -0.00036 0.00006 -0.00031 1.56612 A3 1.51844 0.00024 -0.00014 0.00058 0.00045 1.51889 A4 1.56056 -0.00005 -0.00002 -0.00007 -0.00009 1.56046 A5 1.56639 -0.00007 -0.00037 0.00006 -0.00031 1.56607 A6 1.60462 0.00005 -0.00017 0.00018 0.00001 1.60463 A7 1.55587 0.00016 0.00088 -0.00013 0.00074 1.55662 A8 1.55505 -0.00016 -0.00040 -0.00010 -0.00050 1.55455 A9 1.55590 0.00017 0.00089 -0.00013 0.00076 1.55665 A10 1.60462 0.00005 -0.00018 0.00018 0.00000 1.60462 A11 1.56073 -0.00005 0.00000 -0.00009 -0.00009 1.56064 A12 1.64432 -0.00014 0.00013 -0.00041 -0.00028 1.64404 A13 2.02097 0.00044 -0.00105 0.00187 0.00082 2.02179 A14 2.09665 0.00048 -0.00019 0.00152 0.00133 2.09798 A15 2.06477 -0.00004 0.00289 -0.00197 0.00091 2.06569 A16 1.73933 -0.00060 -0.00041 -0.00170 -0.00211 1.73722 A17 1.72708 -0.00025 -0.00055 -0.00034 -0.00089 1.72619 A18 1.74968 -0.00026 -0.00115 0.00024 -0.00091 1.74877 A19 2.06424 -0.00003 0.00289 -0.00196 0.00094 2.06518 A20 2.09677 0.00048 -0.00019 0.00152 0.00133 2.09810 A21 2.02135 0.00043 -0.00106 0.00185 0.00079 2.02214 A22 1.74974 -0.00027 -0.00115 0.00024 -0.00091 1.74883 A23 1.72712 -0.00025 -0.00055 -0.00034 -0.00089 1.72623 A24 1.73928 -0.00060 -0.00041 -0.00170 -0.00211 1.73717 A25 3.17627 0.00031 0.00227 0.00047 0.00274 3.17901 A26 3.17425 -0.00079 -0.00611 -0.00080 -0.00690 3.16734 A27 3.17453 -0.00082 -0.00631 -0.00084 -0.00715 3.16739 A28 3.17671 0.00027 0.00193 0.00043 0.00236 3.17907 A29 3.13235 0.00005 0.00033 0.00018 0.00051 3.13286 A30 3.10548 0.00023 0.00188 0.00006 0.00194 3.10742 A31 3.10559 0.00023 0.00183 0.00005 0.00188 3.10747 A32 3.13235 0.00005 0.00034 0.00019 0.00053 3.13288 D1 0.43007 0.00001 0.00316 -0.00348 -0.00033 0.42974 D2 -1.65956 0.00004 0.00491 -0.00412 0.00079 -1.65877 D3 2.47502 0.00001 0.00386 -0.00398 -0.00012 2.47490 D4 1.98474 -0.00015 0.00277 -0.00358 -0.00081 1.98393 D5 -0.10489 -0.00012 0.00453 -0.00422 0.00031 -0.10458 D6 -2.25349 -0.00015 0.00348 -0.00408 -0.00060 -2.25410 D7 -1.13651 0.00007 0.00353 -0.00354 -0.00001 -1.13653 D8 3.05704 0.00011 0.00529 -0.00418 0.00111 3.05815 D9 0.90844 0.00007 0.00423 -0.00404 0.00019 0.90863 D10 -2.74013 0.00001 0.00365 -0.00372 -0.00007 -2.74020 D11 1.45343 0.00005 0.00541 -0.00436 0.00105 1.45448 D12 -0.69518 0.00001 0.00435 -0.00422 0.00014 -0.69504 D13 0.90574 0.00008 0.00405 -0.00366 0.00039 0.90613 D14 3.05401 0.00012 0.00511 -0.00378 0.00133 3.05534 D15 -1.13915 0.00008 0.00335 -0.00316 0.00018 -1.13897 D16 -2.25621 -0.00016 0.00327 -0.00370 -0.00043 -2.25664 D17 -0.10794 -0.00012 0.00433 -0.00382 0.00051 -0.10743 D18 1.98208 -0.00016 0.00257 -0.00321 -0.00064 1.98144 D19 2.47228 0.00001 0.00367 -0.00360 0.00007 2.47235 D20 -1.66264 0.00005 0.00473 -0.00372 0.00101 -1.66163 D21 0.42739 0.00001 0.00297 -0.00311 -0.00014 0.42725 D22 -0.69787 0.00001 0.00416 -0.00383 0.00032 -0.69755 D23 1.45040 0.00005 0.00521 -0.00395 0.00126 1.45166 D24 -2.74277 0.00001 0.00345 -0.00334 0.00012 -2.74265 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.008629 0.001800 NO RMS Displacement 0.002385 0.001200 NO Predicted change in Energy=-1.176025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000019 1.048611 -0.000083 2 6 0 -1.383993 2.507106 0.056791 3 8 0 -2.160405 3.389254 0.097837 4 6 0 0.067383 1.078490 2.056154 5 6 0 -0.067358 1.078156 -2.056326 6 6 0 1.383472 2.507556 -0.057126 7 8 0 -0.104112 1.138172 -3.227524 8 8 0 2.159538 3.390001 -0.098258 9 8 0 0.104234 1.138695 3.227337 10 15 0 -1.840659 -0.662180 0.000055 11 15 0 1.840887 -0.661900 0.000076 12 17 0 -3.818818 0.032246 -0.787528 13 17 0 -2.512000 -1.592178 1.919582 14 17 0 -1.589211 -2.495295 -1.262059 15 17 0 1.590871 -2.492142 1.266656 16 17 0 2.508879 -1.596246 -1.918510 17 17 0 3.820538 0.033656 0.782850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011424 0.000000 3 O 3.186764 1.175876 0.000000 4 C 2.057558 2.853925 3.760010 0.000000 5 C 2.057558 2.870660 3.789781 4.114687 0.000000 6 C 2.011422 2.769809 3.655198 2.870587 2.853926 7 O 3.230361 3.781376 4.511512 5.286797 1.173310 8 O 3.186759 3.655155 4.324391 3.789682 3.760017 9 O 3.230359 3.760283 4.470724 1.173308 5.286795 10 P 2.512919 3.202520 4.065208 3.301227 3.225224 11 P 2.512923 4.521689 5.694888 3.225172 3.301210 12 Cl 4.029428 3.572978 3.847558 4.927850 4.096001 13 Cl 4.119337 4.641823 5.315736 3.715419 5.377249 14 Cl 4.083796 5.177402 6.066589 5.150416 3.964398 15 Cl 4.083196 5.941891 7.073120 3.961532 5.151598 16 Cl 4.119490 5.991141 7.122014 5.377087 3.715968 17 Cl 4.029860 5.807948 6.892094 4.098677 4.926219 6 7 8 9 10 6 C 0.000000 7 O 3.760258 0.000000 8 O 1.175874 4.470699 0.000000 9 O 3.781259 6.458222 4.511345 0.000000 10 P 4.521672 4.083396 5.694859 4.176256 0.000000 11 P 3.202804 4.176204 4.065601 4.083297 3.681547 12 Cl 5.807277 4.579922 6.891324 5.721338 2.239559 13 Cl 5.990818 6.304398 7.121591 4.001572 2.236109 14 Cl 5.942830 4.389835 7.074197 6.018996 2.239748 15 Cl 5.176137 6.020781 6.065145 4.386039 4.090042 16 Cl 4.644619 4.002285 5.319589 6.304122 4.844776 17 Cl 3.572818 5.718910 3.847119 4.583398 5.757266 11 12 13 14 15 11 P 0.000000 12 Cl 5.756250 0.000000 13 Cl 4.847427 3.416866 0.000000 14 Cl 4.088997 3.403644 3.433657 0.000000 15 Cl 2.239759 6.313235 4.250859 4.062921 0.000000 16 Cl 2.236110 6.631052 6.319825 4.246593 3.433751 17 Cl 2.239542 7.799092 6.636003 6.312101 3.403695 16 17 16 Cl 0.000000 17 Cl 3.416778 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000018 1.040837 -0.000049 2 6 0 -1.382830 2.499367 0.079021 3 8 0 -2.158461 3.381534 0.132522 4 6 0 0.100262 1.070583 2.054851 5 6 0 -0.100163 1.070515 -2.054952 6 6 0 1.382462 2.499747 -0.079095 7 8 0 -0.155622 1.130607 -3.225409 8 8 0 2.157797 3.382174 -0.132564 9 8 0 0.155821 1.130712 3.225299 10 15 0 -1.840435 -0.669903 0.029386 11 15 0 1.840642 -0.669725 -0.029409 12 17 0 -3.830903 0.024628 -0.726449 13 17 0 -2.481050 -1.600006 1.959335 14 17 0 -1.609235 -2.502944 -1.236700 15 17 0 1.610840 -2.500041 1.240887 16 17 0 2.477870 -1.603967 -1.958481 17 17 0 3.832565 0.025727 0.721682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315659 0.1748053 0.1495641 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.6057792119 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577068168 A.U. after 13 cycles Convg = 0.7037D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 0.000002013 -0.000242656 -0.000000913 2 6 -0.000241594 0.000249583 0.000020752 3 8 0.000210158 -0.000245145 -0.000017052 4 6 -0.000018063 0.000076587 0.000381973 5 6 0.000018548 0.000076015 -0.000381953 6 6 0.000239228 0.000250408 -0.000021352 7 8 0.000006368 -0.000047453 0.000336190 8 8 -0.000207800 -0.000245728 0.000016947 9 8 -0.000006940 -0.000047222 -0.000336013 10 15 0.000216365 0.000189533 0.000066468 11 15 -0.000219267 0.000187709 -0.000064899 12 17 -0.000091033 -0.000089271 0.000056702 13 17 -0.000120741 -0.000038410 -0.000054501 14 17 0.000004835 0.000026577 0.000002257 15 17 -0.000003284 0.000025098 -0.000003279 16 17 0.000121178 -0.000037548 0.000054355 17 17 0.000090029 -0.000088078 -0.000055684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381973 RMS 0.000159407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000343470 RMS 0.000122079 Search for a local minimum. Step number 7 out of a maximum of 82 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 2 3 4 5 6 7 DE= -1.41D-05 DEPred=-1.18D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.4270D+00 3.7718D-02 Trust test= 1.20D+00 RLast= 1.26D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00195 0.00230 0.04079 0.04409 0.04412 Eigenvalues --- 0.04412 0.04418 0.04437 0.04437 0.04454 Eigenvalues --- 0.04822 0.05334 0.05535 0.07801 0.08323 Eigenvalues --- 0.09224 0.09715 0.10016 0.10368 0.10648 Eigenvalues --- 0.11319 0.11339 0.11411 0.11529 0.11705 Eigenvalues --- 0.12897 0.13734 0.13917 0.14278 0.14936 Eigenvalues --- 0.15466 0.16263 0.17967 0.20784 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25007 0.25121 Eigenvalues --- 0.25185 1.07721 1.07984 1.08694 1.10432 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 7 6 5 4 RFO step: Lambda=-2.08150856D-06. DIIS coeffs: 1.86955 -0.55057 -0.34231 0.02332 Iteration 1 RMS(Cart)= 0.00530834 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80104 0.00002 -0.00012 0.00026 0.00014 3.80118 R2 3.88822 0.00005 0.00002 0.00046 0.00048 3.88870 R3 3.88822 0.00005 0.00001 0.00046 0.00047 3.88869 R4 3.80104 0.00003 -0.00012 0.00026 0.00014 3.80118 R5 4.74873 -0.00007 0.00072 -0.00149 -0.00077 4.74796 R6 4.74874 -0.00007 0.00071 -0.00149 -0.00078 4.74796 R7 2.22208 -0.00032 -0.00050 0.00013 -0.00037 2.22171 R8 2.21723 -0.00034 -0.00063 0.00022 -0.00041 2.21682 R9 2.21723 -0.00034 -0.00063 0.00022 -0.00041 2.21682 R10 2.22208 -0.00032 -0.00050 0.00013 -0.00037 2.22171 R11 4.23215 0.00003 0.00010 0.00046 0.00056 4.23271 R12 4.22563 0.00001 -0.00002 0.00027 0.00025 4.22588 R13 4.23251 -0.00002 -0.00020 0.00021 0.00001 4.23252 R14 4.23253 -0.00002 -0.00020 0.00021 0.00002 4.23255 R15 4.22563 0.00001 -0.00002 0.00027 0.00025 4.22588 R16 4.23212 0.00003 0.00010 0.00046 0.00056 4.23268 A1 1.55455 -0.00001 -0.00005 -0.00004 -0.00009 1.55445 A2 1.56612 0.00000 0.00005 -0.00002 0.00003 1.56615 A3 1.51889 0.00008 0.00047 0.00013 0.00060 1.51950 A4 1.56046 -0.00001 -0.00006 0.00000 -0.00006 1.56041 A5 1.56607 0.00000 0.00005 -0.00001 0.00003 1.56611 A6 1.60463 -0.00002 0.00005 -0.00020 -0.00014 1.60448 A7 1.55662 0.00003 -0.00004 0.00025 0.00021 1.55683 A8 1.55455 -0.00001 -0.00005 -0.00003 -0.00009 1.55446 A9 1.55665 0.00003 -0.00004 0.00024 0.00020 1.55686 A10 1.60462 -0.00002 0.00005 -0.00019 -0.00014 1.60448 A11 1.56064 -0.00001 -0.00008 -0.00002 -0.00009 1.56055 A12 1.64404 -0.00005 -0.00034 -0.00013 -0.00046 1.64358 A13 2.02179 0.00026 0.00151 0.00065 0.00216 2.02396 A14 2.09798 0.00028 0.00138 0.00072 0.00210 2.10008 A15 2.06569 -0.00015 -0.00121 -0.00079 -0.00200 2.06369 A16 1.73722 -0.00034 -0.00168 -0.00064 -0.00232 1.73490 A17 1.72619 -0.00008 -0.00044 0.00008 -0.00035 1.72584 A18 1.74877 -0.00008 -0.00002 -0.00017 -0.00019 1.74858 A19 2.06518 -0.00014 -0.00119 -0.00074 -0.00193 2.06325 A20 2.09810 0.00028 0.00137 0.00071 0.00209 2.10019 A21 2.02214 0.00026 0.00150 0.00062 0.00211 2.02425 A22 1.74883 -0.00008 -0.00002 -0.00018 -0.00020 1.74864 A23 1.72623 -0.00008 -0.00044 0.00008 -0.00035 1.72588 A24 1.73717 -0.00034 -0.00168 -0.00063 -0.00232 1.73485 A25 3.17901 -0.00001 0.00040 -0.00129 -0.00089 3.17812 A26 3.16734 -0.00005 -0.00071 -0.00018 -0.00089 3.16645 A27 3.16739 -0.00005 -0.00074 -0.00015 -0.00089 3.16649 A28 3.17907 -0.00001 0.00037 -0.00137 -0.00101 3.17806 A29 3.13286 0.00001 0.00017 0.00011 0.00028 3.13314 A30 3.10742 0.00003 0.00006 0.00083 0.00089 3.10831 A31 3.10747 0.00003 0.00005 0.00084 0.00089 3.10836 A32 3.13288 0.00001 0.00018 0.00010 0.00028 3.13316 D1 0.42974 0.00000 -0.00261 -0.00183 -0.00444 0.42530 D2 -1.65877 0.00000 -0.00281 -0.00216 -0.00497 -1.66374 D3 2.47490 -0.00001 -0.00292 -0.00180 -0.00473 2.47018 D4 1.98393 -0.00002 -0.00267 -0.00186 -0.00453 1.97940 D5 -0.10458 -0.00002 -0.00287 -0.00220 -0.00507 -0.10965 D6 -2.25410 -0.00002 -0.00298 -0.00184 -0.00482 -2.25891 D7 -1.13653 0.00000 -0.00266 -0.00181 -0.00447 -1.14099 D8 3.05815 0.00000 -0.00286 -0.00214 -0.00500 3.05315 D9 0.90863 -0.00001 -0.00297 -0.00178 -0.00475 0.90388 D10 -2.74020 0.00001 -0.00271 -0.00164 -0.00435 -2.74455 D11 1.45448 0.00001 -0.00291 -0.00197 -0.00488 1.44959 D12 -0.69504 0.00001 -0.00303 -0.00161 -0.00464 -0.69968 D13 0.90613 -0.00001 -0.00266 -0.00146 -0.00412 0.90201 D14 3.05534 0.00000 -0.00253 -0.00179 -0.00432 3.05103 D15 -1.13897 0.00000 -0.00235 -0.00150 -0.00384 -1.14281 D16 -2.25664 -0.00002 -0.00267 -0.00151 -0.00417 -2.26081 D17 -0.10743 -0.00001 -0.00254 -0.00183 -0.00437 -0.11180 D18 1.98144 -0.00002 -0.00236 -0.00154 -0.00389 1.97755 D19 2.47235 -0.00001 -0.00261 -0.00148 -0.00409 2.46826 D20 -1.66163 0.00000 -0.00248 -0.00180 -0.00428 -1.66591 D21 0.42725 0.00000 -0.00230 -0.00151 -0.00381 0.42344 D22 -0.69755 0.00001 -0.00271 -0.00129 -0.00400 -0.70155 D23 1.45166 0.00001 -0.00258 -0.00161 -0.00419 1.44747 D24 -2.74265 0.00001 -0.00240 -0.00132 -0.00372 -2.74637 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.016327 0.001800 NO RMS Displacement 0.005309 0.001200 NO Predicted change in Energy=-2.543113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000034 1.049729 -0.000119 2 6 0 -1.384497 2.507886 0.056116 3 8 0 -2.161836 3.388983 0.096542 4 6 0 0.066336 1.079821 2.056401 5 6 0 -0.066360 1.079248 -2.056647 6 6 0 1.383997 2.508282 -0.056691 7 8 0 -0.102788 1.137944 -3.227702 8 8 0 2.161127 3.389553 -0.097309 9 8 0 0.102841 1.138844 3.227435 10 15 0 -1.839980 -0.661213 -0.000383 11 15 0 1.840174 -0.660928 0.000642 12 17 0 -3.822532 0.030895 -0.779753 13 17 0 -2.508448 -1.600725 1.915664 14 17 0 -1.587759 -2.488556 -1.270699 15 17 0 1.588980 -2.485880 1.274618 16 17 0 2.506183 -1.604016 -1.914504 17 17 0 3.823824 0.032135 0.776314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011498 0.000000 3 O 3.186666 1.175679 0.000000 4 C 2.057811 2.854020 3.760057 0.000000 5 C 2.057809 2.870933 3.789738 4.115188 0.000000 6 C 2.011497 2.770792 3.656781 2.870870 2.854031 7 O 3.230422 3.781927 4.511923 5.287128 1.173091 8 O 3.186666 3.656819 4.327307 3.789654 3.760081 9 O 3.230423 3.760814 4.471508 1.173088 5.287126 10 P 2.512514 3.202163 4.064121 3.300848 3.225392 11 P 2.512512 4.521390 5.694477 3.225346 3.300837 12 Cl 4.032040 3.574657 3.847409 4.926186 4.103454 13 Cl 4.121562 4.647782 5.322268 3.719495 5.378225 14 Cl 4.081017 5.173605 6.061714 5.151595 3.957474 15 Cl 4.080497 5.938352 7.068982 3.955231 5.152438 16 Cl 4.121694 5.994037 7.124939 5.378097 3.719959 17 Cl 4.032398 5.811595 6.896278 4.105482 4.925002 6 7 8 9 10 6 C 0.000000 7 O 3.760806 0.000000 8 O 1.175678 4.471511 0.000000 9 O 3.781826 6.458411 4.511779 0.000000 10 P 4.521382 4.082938 5.694467 4.175353 0.000000 11 P 3.202387 4.175314 4.064358 4.082854 3.680155 12 Cl 5.811042 4.588518 6.895686 5.717838 2.239854 13 Cl 5.993768 6.304103 7.124596 4.005598 2.236240 14 Cl 5.939153 4.380240 7.069876 6.020745 2.239754 15 Cl 5.172626 6.022049 6.060549 4.377297 4.088130 16 Cl 4.649922 4.006191 5.325129 6.303878 4.841681 17 Cl 3.574627 5.716051 3.847081 4.591134 5.758703 11 12 13 14 15 11 P 0.000000 12 Cl 5.757941 0.000000 13 Cl 4.843660 3.413836 0.000000 14 Cl 4.087451 3.403362 3.433485 0.000000 15 Cl 2.239769 6.311820 4.240678 4.070666 0.000000 16 Cl 2.236240 6.634247 6.310049 4.237600 3.433577 17 Cl 2.239837 7.803083 6.637922 6.311051 3.403415 16 17 16 Cl 0.000000 17 Cl 3.413747 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000020 1.042007 -0.000045 2 6 0 -1.383298 2.500214 0.078613 3 8 0 -2.159849 3.381338 0.131637 4 6 0 0.099427 1.071833 2.055147 5 6 0 -0.099340 1.071792 -2.055238 6 6 0 1.383026 2.500511 -0.078663 7 8 0 -0.154578 1.130639 -3.225549 8 8 0 2.159441 3.381755 -0.131650 9 8 0 0.154746 1.130705 3.225451 10 15 0 -1.839767 -0.668859 0.029038 11 15 0 1.839929 -0.668726 -0.029070 12 17 0 -3.834556 0.023431 -0.718288 13 17 0 -2.477402 -1.608589 1.955459 14 17 0 -1.608069 -2.496050 -1.245399 15 17 0 1.609159 -2.493830 1.248546 16 17 0 2.475038 -1.611597 -1.954791 17 17 0 3.835816 0.024156 0.714716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316245 0.1747961 0.1495529 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5870019693 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071553 A.U. after 12 cycles Convg = 0.9660D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 -0.000001262 -0.000003934 -0.000000419 2 6 -0.000068272 -0.000039403 0.000004616 3 8 0.000014092 0.000038122 -0.000001633 4 6 -0.000007986 -0.000068470 -0.000073665 5 6 0.000009286 -0.000068611 0.000073094 6 6 0.000072731 -0.000044668 -0.000005573 7 8 0.000007121 0.000029504 -0.000049975 8 8 -0.000016401 0.000040352 0.000001637 9 8 -0.000007894 0.000029778 0.000050314 10 15 0.000049365 0.000061386 0.000038370 11 15 -0.000052293 0.000059585 -0.000036300 12 17 -0.000007263 -0.000008944 0.000011975 13 17 -0.000016902 -0.000010864 -0.000018236 14 17 0.000012945 0.000002584 0.000000694 15 17 -0.000010510 0.000001630 -0.000002425 16 17 0.000016472 -0.000010645 0.000018031 17 17 0.000006770 -0.000007404 -0.000010503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073665 RMS 0.000034823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086679 RMS 0.000031616 Search for a local minimum. Step number 8 out of a maximum of 82 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 2 3 4 5 6 7 8 DE= -3.38D-06 DEPred=-2.54D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 2.26D-02 DXNew= 1.4270D+00 6.7922D-02 Trust test= 1.33D+00 RLast= 2.26D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00173 0.00230 0.04043 0.04403 0.04412 Eigenvalues --- 0.04412 0.04437 0.04437 0.04439 0.04724 Eigenvalues --- 0.04813 0.05365 0.05525 0.07649 0.08454 Eigenvalues --- 0.09224 0.09719 0.10090 0.10342 0.10646 Eigenvalues --- 0.11269 0.11339 0.11373 0.11411 0.11705 Eigenvalues --- 0.11976 0.13446 0.13734 0.13919 0.14619 Eigenvalues --- 0.15195 0.15466 0.18177 0.20320 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25030 0.25128 Eigenvalues --- 0.25432 1.07721 1.07969 1.08694 1.15349 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 8 7 6 5 4 RFO step: Lambda=-2.37666191D-07. DIIS coeffs: 0.90419 0.40309 -0.17696 -0.13719 0.00687 Iteration 1 RMS(Cart)= 0.00216637 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80118 0.00004 -0.00007 0.00026 0.00019 3.80137 R2 3.88870 -0.00002 -0.00002 -0.00002 -0.00004 3.88866 R3 3.88869 -0.00002 -0.00002 -0.00002 -0.00003 3.88866 R4 3.80118 0.00004 -0.00007 0.00026 0.00019 3.80137 R5 4.74796 -0.00006 0.00047 -0.00095 -0.00048 4.74748 R6 4.74796 -0.00006 0.00046 -0.00095 -0.00049 4.74747 R7 2.22171 0.00002 -0.00013 0.00009 -0.00004 2.22167 R8 2.21682 0.00005 -0.00018 0.00015 -0.00003 2.21678 R9 2.21682 0.00005 -0.00018 0.00015 -0.00003 2.21679 R10 2.22171 0.00002 -0.00013 0.00009 -0.00004 2.22167 R11 4.23271 0.00000 -0.00006 0.00011 0.00005 4.23276 R12 4.22588 -0.00001 -0.00005 0.00004 -0.00001 4.22587 R13 4.23252 0.00000 -0.00005 0.00009 0.00004 4.23256 R14 4.23255 0.00000 -0.00005 0.00009 0.00004 4.23259 R15 4.22588 -0.00001 -0.00005 0.00004 -0.00001 4.22587 R16 4.23268 0.00000 -0.00006 0.00012 0.00005 4.23273 A1 1.55445 0.00001 0.00000 0.00003 0.00004 1.55449 A2 1.56615 0.00002 0.00003 0.00010 0.00013 1.56628 A3 1.51950 0.00007 0.00012 0.00027 0.00039 1.51989 A4 1.56041 -0.00001 -0.00001 -0.00003 -0.00004 1.56037 A5 1.56611 0.00002 0.00003 0.00010 0.00013 1.56624 A6 1.60448 -0.00003 0.00004 -0.00026 -0.00021 1.60427 A7 1.55683 0.00001 -0.00007 0.00014 0.00006 1.55689 A8 1.55446 0.00001 0.00001 0.00003 0.00004 1.55450 A9 1.55686 0.00001 -0.00007 0.00013 0.00006 1.55692 A10 1.60448 -0.00003 0.00004 -0.00026 -0.00021 1.60427 A11 1.56055 -0.00001 -0.00002 -0.00005 -0.00007 1.56048 A12 1.64358 -0.00005 -0.00008 -0.00020 -0.00028 1.64330 A13 2.02396 0.00003 0.00038 0.00028 0.00066 2.02461 A14 2.10008 0.00007 0.00029 0.00039 0.00068 2.10075 A15 2.06369 -0.00005 -0.00038 -0.00048 -0.00086 2.06283 A16 1.73490 -0.00005 -0.00034 -0.00023 -0.00058 1.73432 A17 1.72584 0.00001 -0.00009 0.00011 0.00002 1.72586 A18 1.74858 -0.00001 0.00007 -0.00011 -0.00003 1.74855 A19 2.06325 -0.00004 -0.00038 -0.00042 -0.00081 2.06244 A20 2.10019 0.00006 0.00029 0.00037 0.00066 2.10085 A21 2.02425 0.00002 0.00038 0.00024 0.00062 2.02487 A22 1.74864 -0.00002 0.00007 -0.00012 -0.00004 1.74860 A23 1.72588 0.00001 -0.00009 0.00010 0.00001 1.72589 A24 1.73485 -0.00005 -0.00034 -0.00023 -0.00057 1.73427 A25 3.17812 0.00008 0.00013 0.00143 0.00155 3.17967 A26 3.16645 0.00005 0.00010 0.00050 0.00059 3.16705 A27 3.16649 0.00005 0.00009 0.00046 0.00055 3.16704 A28 3.17806 0.00009 0.00014 0.00151 0.00165 3.17971 A29 3.13314 0.00000 0.00002 0.00010 0.00012 3.13326 A30 3.10831 -0.00002 -0.00015 -0.00008 -0.00023 3.10808 A31 3.10836 -0.00003 -0.00015 -0.00010 -0.00024 3.10811 A32 3.13316 0.00000 0.00002 0.00010 0.00012 3.13328 D1 0.42530 0.00000 -0.00065 -0.00111 -0.00176 0.42354 D2 -1.66374 -0.00001 -0.00076 -0.00138 -0.00214 -1.66588 D3 2.47018 0.00000 -0.00077 -0.00111 -0.00188 2.46829 D4 1.97940 0.00001 -0.00065 -0.00107 -0.00172 1.97768 D5 -0.10965 0.00000 -0.00076 -0.00134 -0.00210 -0.11175 D6 -2.25891 0.00001 -0.00077 -0.00108 -0.00184 -2.26076 D7 -1.14099 -0.00002 -0.00068 -0.00121 -0.00189 -1.14288 D8 3.05315 -0.00003 -0.00079 -0.00148 -0.00227 3.05088 D9 0.90388 -0.00002 -0.00080 -0.00121 -0.00201 0.90187 D10 -2.74455 0.00001 -0.00072 -0.00096 -0.00168 -2.74623 D11 1.44959 0.00001 -0.00083 -0.00123 -0.00207 1.44753 D12 -0.69968 0.00001 -0.00084 -0.00096 -0.00181 -0.70148 D13 0.90201 -0.00002 -0.00074 -0.00093 -0.00167 0.90034 D14 3.05103 -0.00002 -0.00073 -0.00117 -0.00190 3.04912 D15 -1.14281 -0.00002 -0.00062 -0.00094 -0.00156 -1.14437 D16 -2.26081 0.00001 -0.00071 -0.00080 -0.00150 -2.26232 D17 -0.11180 0.00000 -0.00070 -0.00103 -0.00174 -0.11354 D18 1.97755 0.00001 -0.00059 -0.00080 -0.00139 1.97616 D19 2.46826 0.00000 -0.00071 -0.00083 -0.00154 2.46672 D20 -1.66591 0.00000 -0.00070 -0.00107 -0.00177 -1.66768 D21 0.42344 0.00000 -0.00059 -0.00083 -0.00143 0.42201 D22 -0.70155 0.00001 -0.00078 -0.00069 -0.00147 -0.70302 D23 1.44747 0.00001 -0.00077 -0.00093 -0.00170 1.44577 D24 -2.74637 0.00001 -0.00066 -0.00069 -0.00135 -2.74772 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006851 0.001800 NO RMS Displacement 0.002166 0.001200 NO Predicted change in Energy=-4.881294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000033 1.049933 -0.000135 2 6 0 -1.384831 2.507925 0.055838 3 8 0 -2.160947 3.390082 0.095990 4 6 0 0.065864 1.079856 2.056385 5 6 0 -0.065886 1.079157 -2.056663 6 6 0 1.384391 2.508259 -0.056542 7 8 0 -0.101714 1.138272 -3.227698 8 8 0 2.160247 3.390632 -0.096942 9 8 0 0.101720 1.139395 3.227395 10 15 0 -1.839559 -0.661086 -0.000435 11 15 0 1.839734 -0.660818 0.000765 12 17 0 -3.823648 0.030359 -0.776552 13 17 0 -2.506313 -1.604351 1.914359 14 17 0 -1.586876 -2.486123 -1.274007 15 17 0 1.587876 -2.483733 1.277560 16 17 0 2.504481 -1.607248 -1.913165 17 17 0 3.824721 0.031491 0.773770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011601 0.000000 3 O 3.186704 1.175657 0.000000 4 C 2.057792 2.854134 3.760183 0.000000 5 C 2.057790 2.871177 3.789930 4.115158 0.000000 6 C 2.011598 2.771501 3.656542 2.871116 2.854141 7 O 3.230373 3.782056 4.511983 5.287062 1.173073 8 O 3.186699 3.656513 4.325498 3.789847 3.760199 9 O 3.230372 3.760517 4.471125 1.173071 5.287059 10 P 2.512258 3.201964 4.065040 3.300306 3.225280 11 P 2.512253 4.521259 5.694235 3.225234 3.300290 12 Cl 4.032664 3.574777 3.848849 4.924964 4.106024 13 Cl 4.122129 4.650015 5.326360 3.720380 5.378282 14 Cl 4.079769 5.172024 6.061043 5.151628 3.954388 15 Cl 4.079308 5.936854 7.067636 3.952500 5.152296 16 Cl 4.122243 5.994862 7.125744 5.378169 3.720773 17 Cl 4.032976 5.812709 6.896937 4.107697 4.924000 6 7 8 9 10 6 C 0.000000 7 O 3.760532 0.000000 8 O 1.175656 4.471155 0.000000 9 O 3.781967 6.458298 4.511853 0.000000 10 P 4.521255 4.083260 5.694223 4.174827 0.000000 11 P 3.202135 4.174796 4.065283 4.083209 3.679293 12 Cl 5.812234 4.592208 6.896397 5.715773 2.239880 13 Cl 5.994630 6.304350 7.125445 4.006749 2.236235 14 Cl 5.937550 4.377082 7.068427 6.021492 2.239776 15 Cl 5.171191 6.022539 6.060118 4.374651 4.086884 16 Cl 4.651779 4.007260 5.328787 6.304178 4.839880 17 Cl 3.574774 5.714333 3.848694 4.594394 5.758743 11 12 13 14 15 11 P 0.000000 12 Cl 5.758111 0.000000 13 Cl 4.841510 3.413012 0.000000 14 Cl 4.086373 3.403424 3.433448 0.000000 15 Cl 2.239789 6.310676 4.235707 4.073028 0.000000 16 Cl 2.236235 6.634671 6.305395 4.233220 3.433528 17 Cl 2.239865 7.803912 6.637688 6.310083 3.403472 16 17 16 Cl 0.000000 17 Cl 3.412933 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000020 1.042309 -0.000044 2 6 0 -1.383642 2.500346 0.078346 3 8 0 -2.158978 3.382527 0.131070 4 6 0 0.098871 1.071905 2.055160 5 6 0 -0.098785 1.071859 -2.055248 6 6 0 1.383423 2.500589 -0.078405 7 8 0 -0.153376 1.131160 -3.225549 8 8 0 2.158568 3.382939 -0.131096 9 8 0 0.153495 1.131258 3.225454 10 15 0 -1.839345 -0.668638 0.028871 11 15 0 1.839494 -0.668514 -0.028900 12 17 0 -3.835590 0.023007 -0.715237 13 17 0 -2.475363 -1.612178 1.953959 14 17 0 -1.607184 -2.493485 -1.248873 15 17 0 1.608057 -2.491620 1.251482 16 17 0 2.473440 -1.614669 -1.953387 17 17 0 3.836644 0.023595 0.712298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316079 0.1748371 0.1495657 Standard basis: LANL2DZ (5D, 7F) There are 158 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. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.5984849343 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071764 A.U. after 11 cycles Convg = 0.7425D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 0.000004635 -0.000185607 -0.000001019 2 6 0.000101101 0.000052611 0.000000336 3 8 -0.000068035 0.000003471 0.000001285 4 6 -0.000023599 0.000012041 -0.000095289 5 6 0.000020118 0.000010610 0.000094745 6 6 -0.000102989 0.000054378 -0.000000679 7 8 -0.000002970 -0.000001243 -0.000080845 8 8 0.000069603 0.000002452 -0.000001481 9 8 0.000004278 -0.000001789 0.000081334 10 15 0.000003028 0.000023433 0.000021467 11 15 -0.000006700 0.000020210 -0.000019347 12 17 -0.000000584 0.000010486 -0.000005608 13 17 0.000008005 -0.000005340 -0.000006026 14 17 0.000006175 -0.000000787 0.000005247 15 17 -0.000003472 -0.000002053 -0.000006562 16 17 -0.000008353 -0.000005076 0.000005692 17 17 -0.000000240 0.000012203 0.000006752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185607 RMS 0.000045492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112500 RMS 0.000030617 Search for a local minimum. Step number 9 out of a maximum of 82 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 2 3 4 5 6 7 8 9 DE= -2.11D-07 DEPred=-4.88D-07 R= 4.33D-01 Trust test= 4.33D-01 RLast= 9.29D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00150 0.00230 0.03942 0.04401 0.04412 Eigenvalues --- 0.04412 0.04437 0.04437 0.04459 0.04811 Eigenvalues --- 0.05335 0.05523 0.06829 0.07822 0.08568 Eigenvalues --- 0.09224 0.09721 0.10122 0.10391 0.10643 Eigenvalues --- 0.11269 0.11339 0.11411 0.11432 0.11705 Eigenvalues --- 0.11887 0.13199 0.13734 0.13920 0.14551 Eigenvalues --- 0.15274 0.15466 0.18223 0.20573 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25035 0.25232 Eigenvalues --- 0.28601 1.07721 1.07937 1.08694 1.16132 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 9 8 7 6 5 RFO step: Lambda=-1.35414665D-07. DIIS coeffs: 0.70538 0.54875 -0.49519 0.15783 0.08322 Iteration 1 RMS(Cart)= 0.00038150 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80137 0.00002 0.00002 0.00014 0.00017 3.80154 R2 3.88866 -0.00001 0.00012 -0.00024 -0.00011 3.88855 R3 3.88866 -0.00001 0.00012 -0.00023 -0.00011 3.88855 R4 3.80137 0.00002 0.00002 0.00014 0.00017 3.80154 R5 4.74748 -0.00003 -0.00030 -0.00010 -0.00039 4.74709 R6 4.74747 -0.00003 -0.00030 -0.00010 -0.00039 4.74708 R7 2.22167 0.00005 0.00004 -0.00001 0.00003 2.22170 R8 2.21678 0.00008 0.00006 0.00000 0.00006 2.21684 R9 2.21679 0.00008 0.00006 0.00000 0.00006 2.21685 R10 2.22167 0.00005 0.00004 -0.00001 0.00003 2.22170 R11 4.23276 0.00001 0.00012 -0.00010 0.00002 4.23278 R12 4.22587 0.00000 0.00007 -0.00012 -0.00005 4.22582 R13 4.23256 0.00000 0.00003 -0.00005 -0.00002 4.23254 R14 4.23259 0.00000 0.00003 -0.00005 -0.00002 4.23256 R15 4.22587 0.00000 0.00007 -0.00012 -0.00005 4.22582 R16 4.23273 0.00001 0.00011 -0.00009 0.00002 4.23276 A1 1.55449 -0.00001 0.00000 -0.00004 -0.00004 1.55445 A2 1.56628 0.00000 -0.00003 0.00005 0.00002 1.56630 A3 1.51989 -0.00011 -0.00010 -0.00012 -0.00022 1.51967 A4 1.56037 0.00002 0.00002 0.00003 0.00005 1.56042 A5 1.56624 0.00000 -0.00003 0.00006 0.00002 1.56626 A6 1.60427 -0.00001 -0.00001 -0.00012 -0.00013 1.60414 A7 1.55689 0.00002 0.00004 0.00011 0.00015 1.55704 A8 1.55450 -0.00001 0.00000 -0.00004 -0.00004 1.55446 A9 1.55692 0.00002 0.00004 0.00011 0.00015 1.55706 A10 1.60427 -0.00001 -0.00001 -0.00012 -0.00013 1.60414 A11 1.56048 0.00002 0.00002 0.00002 0.00004 1.56052 A12 1.64330 0.00006 0.00006 0.00007 0.00013 1.64342 A13 2.02461 -0.00002 -0.00006 0.00002 -0.00005 2.02457 A14 2.10075 0.00001 -0.00003 0.00008 0.00005 2.10080 A15 2.06283 -0.00001 0.00013 -0.00015 -0.00002 2.06281 A16 1.73432 0.00002 0.00001 0.00006 0.00007 1.73439 A17 1.72586 0.00002 0.00001 0.00005 0.00006 1.72592 A18 1.74855 0.00000 -0.00006 -0.00004 -0.00010 1.74845 A19 2.06244 0.00000 0.00013 -0.00010 0.00003 2.06247 A20 2.10085 0.00000 -0.00003 0.00007 0.00004 2.10089 A21 2.02487 -0.00003 -0.00006 -0.00002 -0.00008 2.02480 A22 1.74860 -0.00001 -0.00006 -0.00005 -0.00011 1.74849 A23 1.72589 0.00002 0.00001 0.00005 0.00005 1.72595 A24 1.73427 0.00002 0.00001 0.00007 0.00007 1.73435 A25 3.17967 -0.00011 -0.00086 -0.00004 -0.00090 3.17877 A26 3.16705 -0.00001 -0.00005 -0.00010 -0.00015 3.16690 A27 3.16704 -0.00001 -0.00002 -0.00011 -0.00013 3.16691 A28 3.17971 -0.00011 -0.00090 -0.00003 -0.00093 3.17878 A29 3.13326 0.00000 -0.00002 0.00005 0.00003 3.13329 A30 3.10808 0.00000 0.00023 -0.00025 -0.00003 3.10806 A31 3.10811 0.00001 0.00024 -0.00026 -0.00002 3.10809 A32 3.13328 0.00000 -0.00002 0.00005 0.00003 3.13331 D1 0.42354 0.00000 0.00014 -0.00038 -0.00024 0.42330 D2 -1.66588 -0.00001 0.00021 -0.00055 -0.00034 -1.66622 D3 2.46829 0.00000 0.00020 -0.00041 -0.00021 2.46808 D4 1.97768 -0.00001 0.00014 -0.00041 -0.00028 1.97740 D5 -0.11175 -0.00002 0.00021 -0.00059 -0.00038 -0.11213 D6 -2.26076 -0.00001 0.00020 -0.00045 -0.00025 -2.26101 D7 -1.14288 0.00000 0.00017 -0.00043 -0.00025 -1.14314 D8 3.05088 -0.00001 0.00025 -0.00060 -0.00035 3.05052 D9 0.90187 0.00000 0.00023 -0.00046 -0.00023 0.90164 D10 -2.74623 0.00001 0.00018 -0.00031 -0.00013 -2.74636 D11 1.44753 0.00001 0.00025 -0.00048 -0.00023 1.44730 D12 -0.70148 0.00001 0.00024 -0.00035 -0.00011 -0.70159 D13 0.90034 0.00000 0.00021 -0.00028 -0.00007 0.90027 D14 3.04912 -0.00001 0.00022 -0.00039 -0.00017 3.04895 D15 -1.14437 0.00000 0.00015 -0.00025 -0.00010 -1.14447 D16 -2.26232 -0.00001 0.00017 -0.00026 -0.00009 -2.26241 D17 -0.11354 -0.00001 0.00019 -0.00037 -0.00018 -0.11372 D18 1.97616 -0.00001 0.00011 -0.00023 -0.00012 1.97604 D19 2.46672 0.00000 0.00017 -0.00022 -0.00005 2.46667 D20 -1.66768 0.00000 0.00019 -0.00033 -0.00015 -1.66783 D21 0.42201 0.00000 0.00011 -0.00019 -0.00008 0.42194 D22 -0.70302 0.00001 0.00022 -0.00016 0.00006 -0.70296 D23 1.44577 0.00001 0.00023 -0.00027 -0.00004 1.44572 D24 -2.74772 0.00001 0.00016 -0.00013 0.00003 -2.74770 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.606528D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0116 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0578 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0578 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0116 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5123 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5123 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1757 -DE/DX = 0.0 ! ! R8 R(4,9) 1.1731 -DE/DX = 0.0001 ! ! R9 R(5,7) 1.1731 -DE/DX = 0.0001 ! ! R10 R(6,8) 1.1757 -DE/DX = 0.0 ! ! R11 R(10,12) 2.2399 -DE/DX = 0.0 ! ! R12 R(10,13) 2.2362 -DE/DX = 0.0 ! ! R13 R(10,14) 2.2398 -DE/DX = 0.0 ! ! R14 R(11,15) 2.2398 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2362 -DE/DX = 0.0 ! ! R16 R(11,17) 2.2399 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.0659 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.7413 -DE/DX = 0.0 ! ! A3 A(2,1,6) 87.083 -DE/DX = -0.0001 ! ! A4 A(2,1,10) 89.4025 -DE/DX = 0.0 ! ! A5 A(4,1,6) 89.7389 -DE/DX = 0.0 ! ! A6 A(4,1,10) 91.9181 -DE/DX = 0.0 ! ! A7 A(4,1,11) 89.2032 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.0663 -DE/DX = 0.0 ! ! A9 A(5,1,10) 89.2047 -DE/DX = 0.0 ! ! A10 A(5,1,11) 91.9177 -DE/DX = 0.0 ! ! A11 A(6,1,11) 89.4089 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.1539 -DE/DX = 0.0001 ! ! A13 A(1,10,12) 116.0018 -DE/DX = 0.0 ! ! A14 A(1,10,13) 120.3643 -DE/DX = 0.0 ! ! A15 A(1,10,14) 118.1913 -DE/DX = 0.0 ! ! A16 A(12,10,13) 99.3691 -DE/DX = 0.0 ! ! A17 A(12,10,14) 98.8845 -DE/DX = 0.0 ! ! A18 A(13,10,14) 100.1844 -DE/DX = 0.0 ! ! A19 A(1,11,15) 118.1693 -DE/DX = 0.0 ! ! A20 A(1,11,16) 120.3701 -DE/DX = 0.0 ! ! A21 A(1,11,17) 116.0168 -DE/DX = 0.0 ! ! A22 A(15,11,16) 100.1871 -DE/DX = 0.0 ! ! A23 A(15,11,17) 98.8865 -DE/DX = 0.0 ! ! A24 A(16,11,17) 99.3665 -DE/DX = 0.0 ! ! A25 L(1,2,3,10,-1) 182.1819 -DE/DX = -0.0001 ! ! A26 L(1,4,9,11,-1) 181.4584 -DE/DX = 0.0 ! ! A27 L(1,5,7,10,-1) 181.4579 -DE/DX = 0.0 ! ! A28 L(1,6,8,11,-1) 182.1842 -DE/DX = -0.0001 ! ! A29 L(1,2,3,10,-2) 179.5226 -DE/DX = 0.0 ! ! A30 L(1,4,9,11,-2) 178.0801 -DE/DX = 0.0 ! ! A31 L(1,5,7,10,-2) 178.0817 -DE/DX = 0.0 ! ! A32 L(1,6,8,11,-2) 179.5236 -DE/DX = 0.0 ! ! D1 D(2,1,10,12) 24.2671 -DE/DX = 0.0 ! ! D2 D(2,1,10,13) -95.4481 -DE/DX = 0.0 ! ! D3 D(2,1,10,14) 141.4228 -DE/DX = 0.0 ! ! D4 D(4,1,10,12) 113.3124 -DE/DX = 0.0 ! ! D5 D(4,1,10,13) -6.4028 -DE/DX = 0.0 ! ! D6 D(4,1,10,14) -129.5319 -DE/DX = 0.0 ! ! D7 D(5,1,10,12) -65.4824 -DE/DX = 0.0 ! ! D8 D(5,1,10,13) 174.8024 -DE/DX = 0.0 ! ! D9 D(5,1,10,14) 51.6732 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) -157.3476 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) 82.9372 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) -40.1919 -DE/DX = 0.0 ! ! D13 D(4,1,11,15) 51.5856 -DE/DX = 0.0 ! ! D14 D(4,1,11,16) 174.7018 -DE/DX = 0.0 ! ! D15 D(4,1,11,17) -65.5674 -DE/DX = 0.0 ! ! D16 D(5,1,11,15) -129.6214 -DE/DX = 0.0 ! ! D17 D(5,1,11,16) -6.5052 -DE/DX = 0.0 ! ! D18 D(5,1,11,17) 113.2256 -DE/DX = 0.0 ! ! D19 D(6,1,11,15) 141.3327 -DE/DX = 0.0 ! ! D20 D(6,1,11,16) -95.5511 -DE/DX = 0.0 ! ! D21 D(6,1,11,17) 24.1796 -DE/DX = 0.0 ! ! D22 D(10,1,11,15) -40.2798 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) 82.8364 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) -157.4329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000033 1.049933 -0.000135 2 6 0 -1.384831 2.507925 0.055838 3 8 0 -2.160947 3.390082 0.095990 4 6 0 0.065864 1.079856 2.056385 5 6 0 -0.065886 1.079157 -2.056663 6 6 0 1.384391 2.508259 -0.056542 7 8 0 -0.101714 1.138272 -3.227698 8 8 0 2.160247 3.390632 -0.096942 9 8 0 0.101720 1.139395 3.227395 10 15 0 -1.839559 -0.661086 -0.000435 11 15 0 1.839734 -0.660818 0.000765 12 17 0 -3.823648 0.030359 -0.776552 13 17 0 -2.506313 -1.604351 1.914359 14 17 0 -1.586876 -2.486123 -1.274007 15 17 0 1.587876 -2.483733 1.277560 16 17 0 2.504481 -1.607248 -1.913165 17 17 0 3.824721 0.031491 0.773770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011601 0.000000 3 O 3.186704 1.175657 0.000000 4 C 2.057792 2.854134 3.760183 0.000000 5 C 2.057790 2.871177 3.789930 4.115158 0.000000 6 C 2.011598 2.771501 3.656542 2.871116 2.854141 7 O 3.230373 3.782056 4.511983 5.287062 1.173073 8 O 3.186699 3.656513 4.325498 3.789847 3.760199 9 O 3.230372 3.760517 4.471125 1.173071 5.287059 10 P 2.512258 3.201964 4.065040 3.300306 3.225280 11 P 2.512253 4.521259 5.694235 3.225234 3.300290 12 Cl 4.032664 3.574777 3.848849 4.924964 4.106024 13 Cl 4.122129 4.650015 5.326360 3.720380 5.378282 14 Cl 4.079769 5.172024 6.061043 5.151628 3.954388 15 Cl 4.079308 5.936854 7.067636 3.952500 5.152296 16 Cl 4.122243 5.994862 7.125744 5.378169 3.720773 17 Cl 4.032976 5.812709 6.896937 4.107697 4.924000 6 7 8 9 10 6 C 0.000000 7 O 3.760532 0.000000 8 O 1.175656 4.471155 0.000000 9 O 3.781967 6.458298 4.511853 0.000000 10 P 4.521255 4.083260 5.694223 4.174827 0.000000 11 P 3.202135 4.174796 4.065283 4.083209 3.679293 12 Cl 5.812234 4.592208 6.896397 5.715773 2.239880 13 Cl 5.994630 6.304350 7.125445 4.006749 2.236235 14 Cl 5.937550 4.377082 7.068427 6.021492 2.239776 15 Cl 5.171191 6.022539 6.060118 4.374651 4.086884 16 Cl 4.651779 4.007260 5.328787 6.304178 4.839880 17 Cl 3.574774 5.714333 3.848694 4.594394 5.758743 11 12 13 14 15 11 P 0.000000 12 Cl 5.758111 0.000000 13 Cl 4.841510 3.413012 0.000000 14 Cl 4.086373 3.403424 3.433448 0.000000 15 Cl 2.239789 6.310676 4.235707 4.073028 0.000000 16 Cl 2.236235 6.634671 6.305395 4.233220 3.433528 17 Cl 2.239865 7.803912 6.637688 6.310083 3.403472 16 17 16 Cl 0.000000 17 Cl 3.412933 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000020 1.042309 -0.000044 2 6 0 -1.383642 2.500346 0.078346 3 8 0 -2.158978 3.382527 0.131070 4 6 0 0.098871 1.071905 2.055160 5 6 0 -0.098785 1.071859 -2.055248 6 6 0 1.383423 2.500589 -0.078405 7 8 0 -0.153376 1.131160 -3.225549 8 8 0 2.158568 3.382939 -0.131096 9 8 0 0.153495 1.131258 3.225454 10 15 0 -1.839345 -0.668638 0.028871 11 15 0 1.839494 -0.668514 -0.028900 12 17 0 -3.835590 0.023007 -0.715237 13 17 0 -2.475363 -1.612178 1.953959 14 17 0 -1.607184 -2.493485 -1.248873 15 17 0 1.608057 -2.491620 1.251482 16 17 0 2.473440 -1.614669 -1.953387 17 17 0 3.836644 0.023595 0.712298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316079 0.1748371 0.1495657 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28271 -19.28271 -19.27745 -19.27745 -10.37013 Alpha occ. eigenvalues -- -10.37013 -10.36913 -10.36912 -2.52823 -1.55591 Alpha occ. eigenvalues -- -1.55553 -1.55322 -1.20007 -1.19936 -1.19424 Alpha occ. eigenvalues -- -1.19365 -0.90610 -0.90424 -0.85186 -0.85163 Alpha occ. eigenvalues -- -0.85120 -0.85037 -0.67656 -0.66748 -0.62025 Alpha occ. eigenvalues -- -0.60257 -0.59874 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50987 -0.50940 -0.50317 -0.50112 -0.49655 Alpha occ. eigenvalues -- -0.49414 -0.49191 -0.48892 -0.48685 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46489 -0.46215 -0.44286 -0.43838 Alpha occ. eigenvalues -- -0.43802 -0.37984 -0.37950 -0.37612 -0.37534 Alpha occ. eigenvalues -- -0.36163 -0.36011 -0.35820 -0.35709 -0.35562 Alpha occ. eigenvalues -- -0.35404 -0.35303 -0.35127 -0.29473 -0.29373 Alpha occ. eigenvalues -- -0.29329 Alpha virt. eigenvalues -- -0.17450 -0.17293 -0.13717 -0.13173 -0.12988 Alpha virt. eigenvalues -- -0.12588 -0.09877 -0.09817 -0.06680 -0.06492 Alpha virt. eigenvalues -- -0.05926 -0.04770 -0.03321 -0.03177 -0.00783 Alpha virt. eigenvalues -- 0.00264 0.01557 0.01886 0.02847 0.05631 Alpha virt. eigenvalues -- 0.17513 0.20348 0.21441 0.21958 0.24194 Alpha virt. eigenvalues -- 0.24425 0.27061 0.28816 0.29064 0.30730 Alpha virt. eigenvalues -- 0.32210 0.32900 0.35752 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42699 0.45917 0.47468 0.47545 Alpha virt. eigenvalues -- 0.47960 0.49207 0.51450 0.52554 0.52710 Alpha virt. eigenvalues -- 0.56710 0.57118 0.57417 0.62457 0.62882 Alpha virt. eigenvalues -- 0.63732 0.63917 0.64764 0.65387 0.65603 Alpha virt. eigenvalues -- 0.66642 0.67117 0.67699 0.68677 0.69283 Alpha virt. eigenvalues -- 0.70517 0.71564 0.71654 0.72327 0.72470 Alpha virt. eigenvalues -- 0.73334 0.75730 0.76861 0.77033 0.78507 Alpha virt. eigenvalues -- 0.79529 0.79794 0.79955 0.82038 0.82679 Alpha virt. eigenvalues -- 0.83239 0.86247 0.89182 0.89947 0.91649 Alpha virt. eigenvalues -- 0.93958 1.19160 1.19829 1.23417 1.63295 Alpha virt. eigenvalues -- 1.74866 1.76749 1.77348 5.93394 6.26374 Alpha virt. eigenvalues -- 6.32595 6.39241 6.84727 7.79934 12.49374 Alpha virt. eigenvalues -- 15.33116 17.56781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.166896 -0.017890 0.006997 -0.033350 -0.033321 -0.017956 2 C -0.017890 5.433579 0.585607 -0.010865 -0.010034 -0.018609 3 O 0.006997 0.585607 7.494535 -0.000424 -0.000032 -0.000440 4 C -0.033350 -0.010865 -0.000424 5.385347 -0.009486 -0.010046 5 C -0.033321 -0.010034 -0.000032 -0.009486 5.385310 -0.010868 6 C -0.017956 -0.018609 -0.000440 -0.010046 -0.010868 5.433663 7 O 0.009023 0.000010 0.000035 0.000014 0.593935 -0.000205 8 O 0.006995 -0.000441 0.000067 -0.000032 -0.000425 0.585613 9 O 0.009021 -0.000204 0.000048 0.593943 0.000014 0.000009 10 P -0.015628 0.001695 -0.001249 0.009837 0.006981 -0.007427 11 P -0.015674 -0.007428 0.000025 0.006982 0.009839 0.001713 12 Cl -0.042564 -0.000283 0.000046 -0.000226 -0.001106 0.000172 13 Cl -0.041227 0.000247 0.000003 -0.000955 -0.000043 0.000114 14 Cl -0.044321 0.000087 0.000000 -0.000044 -0.000859 0.000127 15 Cl -0.044331 0.000128 0.000000 -0.000863 -0.000044 0.000087 16 Cl -0.041219 0.000114 0.000000 -0.000043 -0.000952 0.000246 17 Cl -0.042546 0.000172 0.000000 -0.001103 -0.000227 -0.000281 7 8 9 10 11 12 1 Mo 0.009023 0.006995 0.009021 -0.015628 -0.015674 -0.042564 2 C 0.000010 -0.000441 -0.000204 0.001695 -0.007428 -0.000283 3 O 0.000035 0.000067 0.000048 -0.001249 0.000025 0.000046 4 C 0.000014 -0.000032 0.593943 0.009837 0.006982 -0.000226 5 C 0.593935 -0.000425 0.000014 0.006981 0.009839 -0.001106 6 C -0.000205 0.585613 0.000009 -0.007427 0.001713 0.000172 7 O 7.481947 0.000048 0.000000 -0.001125 -0.001103 0.000069 8 O 0.000048 7.494528 0.000035 0.000025 -0.001248 0.000000 9 O 0.000000 0.000035 7.481930 -0.001103 -0.001125 0.000001 10 P -0.001125 0.000025 -0.001103 4.220291 0.001823 0.156357 11 P -0.001103 -0.001248 -0.001125 0.001823 4.220334 0.000061 12 Cl 0.000069 0.000000 0.000001 0.156357 0.000061 7.077943 13 Cl 0.000000 0.000000 0.000162 0.159374 -0.000307 -0.034015 14 Cl 0.000094 0.000000 0.000000 0.154993 -0.001860 -0.034101 15 Cl 0.000000 0.000000 0.000095 -0.001857 0.154978 0.000000 16 Cl 0.000162 0.000003 0.000000 -0.000310 0.159370 0.000000 17 Cl 0.000001 0.000046 0.000069 0.000061 0.156372 0.000000 13 14 15 16 17 1 Mo -0.041227 -0.044321 -0.044331 -0.041219 -0.042546 2 C 0.000247 0.000087 0.000128 0.000114 0.000172 3 O 0.000003 0.000000 0.000000 0.000000 0.000000 4 C -0.000955 -0.000044 -0.000863 -0.000043 -0.001103 5 C -0.000043 -0.000859 -0.000044 -0.000952 -0.000227 6 C 0.000114 0.000127 0.000087 0.000246 -0.000281 7 O 0.000000 0.000094 0.000000 0.000162 0.000001 8 O 0.000000 0.000000 0.000000 0.000003 0.000046 9 O 0.000162 0.000000 0.000095 0.000000 0.000069 10 P 0.159374 0.154993 -0.001857 -0.000310 0.000061 11 P -0.000307 -0.001860 0.154978 0.159370 0.156372 12 Cl -0.034015 -0.034101 0.000000 0.000000 0.000000 13 Cl 7.064006 -0.032087 0.000036 0.000000 0.000000 14 Cl -0.032087 7.080432 -0.000048 0.000035 0.000000 15 Cl 0.000036 -0.000048 7.080469 -0.032079 -0.034098 16 Cl 0.000000 0.000035 -0.032079 7.063996 -0.034025 17 Cl 0.000000 0.000000 -0.034098 -0.034025 7.077883 Mulliken atomic charges: 1 1 Mo 0.191095 2 C 0.044114 3 O -0.085218 4 C 0.071317 5 C 0.071317 6 C 0.044085 7 O -0.082905 8 O -0.085214 9 O -0.082893 10 P 0.317261 11 P 0.317248 12 Cl -0.122354 13 Cl -0.115307 14 Cl -0.122449 15 Cl -0.122473 16 Cl -0.115299 17 Cl -0.122325 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191095 2 C 0.044114 3 O -0.085218 4 C 0.071317 5 C 0.071317 6 C 0.044085 7 O -0.082905 8 O -0.085214 9 O -0.082893 10 P 0.317261 11 P 0.317248 12 Cl -0.122354 13 Cl -0.115307 14 Cl -0.122449 15 Cl -0.122473 16 Cl -0.115299 17 Cl -0.122325 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4657.5192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 1.3074 Z= -0.0002 Tot= 1.3074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0795 YY= -173.3954 ZZ= -173.1394 XY= 0.0005 XZ= -0.5383 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5414 YY= 1.1427 ZZ= 1.3987 XY= 0.0005 XZ= -0.5383 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0085 YYY= 4.3343 ZZZ= -0.0021 XYY= -0.0025 XXY= -0.5568 XXZ= 0.0020 XZZ= 0.0024 YZZ= 4.9564 YYZ= -0.0004 XYZ= 0.2305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.5559 YYYY= -3091.2516 ZZZZ= -2111.4602 XXXY= 0.0129 XXXZ= 1.2386 YYYX= -0.0199 YYYZ= 0.0117 ZZZX= -9.4059 ZZZY= -0.0005 XXYY= -1340.8606 XXZZ= -1087.2379 YYZZ= -815.3264 XXYZ= 0.0007 YYXZ= 2.0100 ZZXY= 0.0039 N-N= 9.965984849343D+02 E-N=-3.396107671573D+03 KE= 5.115413494695D+02 1\1\GINC-CHWS-262\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\CONDOR_JOB\27-Oct-2 010\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver= 9\\Cis opt.2\\0,1\Mo,-0.0000332502,1.0499332132,-0.0001345497\C,-1.384 8309654,2.5079252232,0.0558380517\O,-2.1609467561,3.3900822109,0.09598 97683\C,0.0658636729,1.0798560756,2.0563847947\C,-0.0658861734,1.07915 68061,-2.0566631543\C,1.3843908873,2.5082588223,-0.056541771\O,-0.1017 143533,1.1382717216,-3.2276976899\O,2.1602466392,3.3906322655,-0.09694 18829\O,0.1017204234,1.1393946593,3.2273950985\P,-1.8395587477,-0.6610 858517,-0.000435103\P,1.8397343176,-0.660817875,0.0007653315\Cl,-3.823 6476603,0.0303594525,-0.7765520695\Cl,-2.5063126655,-1.6043507832,1.91 43594406\Cl,-1.5868762875,-2.4861230031,-1.2740072366\Cl,1.5878763489, -2.483732565,1.2775598813\Cl,2.5044809755,-1.6072480653,-1.9131645718\ Cl,3.8247205944,0.0314906932,0.7737696621\\Version=EM64L-G09RevA.02\St ate=1-A\HF=-623.5770718\RMSD=7.425e-10\RMSF=4.549e-05\Dipole=0.0002432 ,0.5143595,-0.0001628\Quadrupole=-1.8758914,0.849585,1.0263064,0.00017 62,-0.4469181,0.0004721\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 53 minutes 47.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 27 23:20:16 2010.