Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41064/Gau-31727.inp -scrdir=/home/scan-user-1/run/41064/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 31728. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, 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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 12-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5307513.cx1/rwf ---------------------------------------------------------------- # 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; ----------------------------------- Trans-Mo(CO)4(PCl3)2 Optimisation 2 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0. 0. P 0.00434 -0.00492 2.48036 P -0.00434 0.00492 -2.48036 C -2.10807 0.00215 0.02345 O -3.30024 0.00508 0.03322 C 0.00017 -2.10802 -0.02631 O 0.00187 -3.30018 -0.03739 C 2.10807 -0.00215 -0.02345 O 3.30024 -0.00508 -0.03322 C -0.00017 2.10802 0.02631 O -0.00187 3.30018 0.03739 Cl -1.10178 -0.67948 -4.50613 Cl 2.10959 0.00498 -3.62558 Cl -1.13225 2.09706 -2.83658 Cl -1.32947 -1.89409 3.13466 Cl -1.26524 1.51536 3.84313 Cl 2.08345 -0.00948 3.68609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4804 estimate D2E/DX2 ! ! R2 R(1,3) 2.4804 estimate D2E/DX2 ! ! R3 R(1,4) 2.1082 estimate D2E/DX2 ! ! R4 R(1,6) 2.1082 estimate D2E/DX2 ! ! R5 R(1,8) 2.1082 estimate D2E/DX2 ! ! R6 R(1,10) 2.1082 estimate D2E/DX2 ! ! R7 R(2,15) 2.4034 estimate D2E/DX2 ! ! R8 R(2,16) 2.4042 estimate D2E/DX2 ! ! R9 R(2,17) 2.4034 estimate D2E/DX2 ! ! R10 R(3,12) 2.4034 estimate D2E/DX2 ! ! R11 R(3,13) 2.4042 estimate D2E/DX2 ! ! R12 R(3,14) 2.4034 estimate D2E/DX2 ! ! R13 R(4,5) 1.1922 estimate D2E/DX2 ! ! R14 R(6,7) 1.1922 estimate D2E/DX2 ! ! R15 R(8,9) 1.1922 estimate D2E/DX2 ! ! R16 R(10,11) 1.1922 estimate D2E/DX2 ! ! A1 A(2,1,4) 89.4631 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.6015 estimate D2E/DX2 ! ! A3 A(2,1,8) 90.5369 estimate D2E/DX2 ! ! A4 A(2,1,10) 89.3985 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.5369 estimate D2E/DX2 ! ! A6 A(3,1,6) 89.3985 estimate D2E/DX2 ! ! A7 A(3,1,8) 89.4631 estimate D2E/DX2 ! ! A8 A(3,1,10) 90.6015 estimate D2E/DX2 ! ! A9 A(4,1,6) 90.071 estimate D2E/DX2 ! ! A10 A(4,1,10) 89.929 estimate D2E/DX2 ! ! A11 A(6,1,8) 89.929 estimate D2E/DX2 ! ! A12 A(8,1,10) 90.071 estimate D2E/DX2 ! ! A13 A(1,2,15) 105.8327 estimate D2E/DX2 ! ! A14 A(1,2,16) 124.3777 estimate D2E/DX2 ! ! A15 A(1,2,17) 120.211 estimate D2E/DX2 ! ! A16 A(15,2,16) 92.8473 estimate D2E/DX2 ! ! A17 A(15,2,17) 110.0 estimate D2E/DX2 ! ! A18 A(16,2,17) 100.0 estimate D2E/DX2 ! ! A19 A(1,3,12) 147.4685 estimate D2E/DX2 ! ! A20 A(1,3,13) 118.3462 estimate D2E/DX2 ! ! A21 A(1,3,14) 98.6711 estimate D2E/DX2 ! ! A22 A(12,3,13) 90.0 estimate D2E/DX2 ! ! A23 A(12,3,14) 84.7597 estimate D2E/DX2 ! ! A24 A(13,3,14) 110.0 estimate D2E/DX2 ! ! A25 L(1,4,5,2,-1) 180.1676 estimate D2E/DX2 ! ! A26 L(1,6,7,3,-1) 180.1825 estimate D2E/DX2 ! ! A27 L(1,8,9,3,-1) 180.1676 estimate D2E/DX2 ! ! A28 L(1,10,11,2,-1) 180.1825 estimate D2E/DX2 ! ! A29 L(1,4,5,2,-2) 179.8929 estimate D2E/DX2 ! ! A30 L(1,6,7,3,-2) 179.8988 estimate D2E/DX2 ! ! A31 L(1,8,9,3,-2) 180.1071 estimate D2E/DX2 ! ! A32 L(1,10,11,2,-2) 180.1012 estimate D2E/DX2 ! ! D1 D(4,1,2,15) 54.7948 estimate D2E/DX2 ! ! D2 D(4,1,2,16) -50.0722 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,15) -35.2706 estimate D2E/DX2 ! ! D5 D(6,1,2,16) -140.1375 estimate D2E/DX2 ! ! D6 D(6,1,2,17) 89.9347 estimate D2E/DX2 ! ! D7 D(8,1,2,15) -125.2052 estimate D2E/DX2 ! ! D8 D(8,1,2,16) 129.9278 estimate D2E/DX2 ! ! D9 D(8,1,2,17) 0.0 estimate D2E/DX2 ! ! D10 D(10,1,2,15) 144.7294 estimate D2E/DX2 ! ! D11 D(10,1,2,16) 39.8625 estimate D2E/DX2 ! ! D12 D(10,1,2,17) -90.0653 estimate D2E/DX2 ! ! D13 D(15,2,3,12) 22.5519 estimate D2E/DX2 ! ! D14 D(15,2,3,13) -125.2052 estimate D2E/DX2 ! ! D15 D(15,2,3,14) 116.4104 estimate D2E/DX2 ! ! D16 D(16,2,3,12) -82.315 estimate D2E/DX2 ! ! D17 D(16,2,3,13) 129.9278 estimate D2E/DX2 ! ! D18 D(16,2,3,14) 11.5434 estimate D2E/DX2 ! ! D19 D(17,2,3,12) 147.7571 estimate D2E/DX2 ! ! D20 D(17,2,3,13) 0.0 estimate D2E/DX2 ! ! D21 D(17,2,3,14) -118.3844 estimate D2E/DX2 ! ! D22 D(4,1,3,12) -32.2429 estimate D2E/DX2 ! ! D23 D(4,1,3,13) -180.0 estimate D2E/DX2 ! ! D24 D(4,1,3,14) 61.6156 estimate D2E/DX2 ! ! D25 D(6,1,3,12) 57.8225 estimate D2E/DX2 ! ! D26 D(6,1,3,13) -89.9347 estimate D2E/DX2 ! ! D27 D(6,1,3,14) 151.6809 estimate D2E/DX2 ! ! D28 D(8,1,3,12) 147.7571 estimate D2E/DX2 ! ! D29 D(8,1,3,13) 0.0 estimate D2E/DX2 ! ! D30 D(8,1,3,14) -118.3844 estimate D2E/DX2 ! ! D31 D(10,1,3,12) -122.1775 estimate D2E/DX2 ! ! D32 D(10,1,3,13) 90.0653 estimate D2E/DX2 ! ! D33 D(10,1,3,14) -28.3191 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 15 0 0.004343 -0.004917 2.480361 3 15 0 -0.004343 0.004917 -2.480361 4 6 0 -2.108074 0.002154 0.023449 5 8 0 -3.300243 0.005080 0.033224 6 6 0 0.000165 -2.108024 -0.026311 7 8 0 0.001874 -3.300183 -0.037394 8 6 0 2.108074 -0.002154 -0.023449 9 8 0 3.300243 -0.005080 -0.033224 10 6 0 -0.000165 2.108024 0.026311 11 8 0 -0.001874 3.300183 0.037394 12 17 0 -1.101781 -0.679477 -4.506130 13 17 0 2.109586 0.004979 -3.625580 14 17 0 -1.132254 2.097060 -2.836575 15 17 0 -1.329467 -1.894090 3.134661 16 17 0 -1.265240 1.515361 3.843130 17 17 0 2.083453 -0.009475 3.686091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.480370 0.000000 3 P 2.480370 4.960739 0.000000 4 C 2.108206 3.240181 3.270284 0.000000 5 O 3.300414 4.112039 4.145005 1.192213 0.000000 6 C 2.108188 3.272076 3.238349 2.983287 3.919368 7 O 3.300395 4.147032 4.109965 3.919313 4.672657 8 C 2.108206 3.270284 3.240181 4.216411 5.408619 9 O 3.300414 4.145005 4.112039 5.408619 6.600828 10 C 2.108188 3.238349 3.272076 2.979593 3.913175 11 O 3.300395 4.109965 4.147032 3.913217 4.662291 12 Cl 4.688370 7.105603 2.403436 4.689811 5.089950 13 Cl 4.194664 6.458689 2.404210 5.577103 6.530934 14 Cl 3.704837 5.829234 2.403359 3.677036 4.160805 15 Cl 3.896301 2.403359 6.073768 3.725804 4.136390 16 Cl 4.320509 2.404210 6.622525 4.194058 4.575759 17 Cl 4.234163 2.403436 6.510317 5.566326 6.505985 6 7 8 9 10 6 C 0.000000 7 O 1.192212 0.000000 8 C 2.979593 3.913217 0.000000 9 O 3.913175 4.662291 1.192213 0.000000 10 C 4.216376 5.408583 2.983287 3.919368 0.000000 11 O 5.408583 6.600791 3.919313 4.672657 1.192212 12 Cl 4.829473 5.296768 5.554851 6.311855 5.433851 13 Cl 4.676449 5.314285 3.602138 3.784546 4.712765 14 Cl 5.182923 6.184811 4.777039 5.650204 3.078614 15 Cl 3.435904 3.716383 5.036841 5.919296 5.238874 16 Cl 5.450022 6.312963 5.350937 6.179118 4.064452 17 Cl 4.746148 5.387585 3.709629 3.913298 4.713731 11 12 13 14 15 11 O 0.000000 12 Cl 6.139308 0.000000 13 Cl 5.360412 3.399519 0.000000 14 Cl 3.314357 3.239984 3.938130 0.000000 15 Cl 6.191611 7.740078 7.818850 7.184973 0.000000 16 Cl 4.389227 8.634476 8.333807 6.706304 3.482874 17 Cl 5.349338 8.815163 7.311732 7.571224 3.937496 16 17 16 Cl 0.000000 17 Cl 3.682870 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 -0.025096 0.063810 0.062108 2 15 0 -2.503028 0.078915 -0.046792 3 15 0 2.452836 0.048706 0.171007 4 6 0 -0.079073 -1.984957 0.556243 5 8 0 -0.106043 -3.144004 0.834190 6 6 0 -0.089886 0.562022 2.109556 7 8 0 -0.130297 0.845362 3.266904 8 6 0 0.028881 2.112578 -0.432028 9 8 0 0.055851 3.271624 -0.709974 10 6 0 0.039694 -0.434401 -1.985341 11 8 0 0.080105 -0.717741 -3.142689 12 17 0 4.430976 -0.863850 1.186246 13 17 0 3.627598 2.098242 -0.275714 14 17 0 2.882673 -1.543048 -1.577618 15 17 0 -3.257659 -0.768105 2.071987 16 17 0 -3.817153 -1.508620 -1.284948 17 17 0 -3.677476 2.104925 -0.587586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2823798 0.1267618 0.1218625 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 970.5821936407 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3147 LenP2D= 12071. 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 EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -623.517036075 A.U. after 25 cycles Convg = 0.8532D-09 -V/T = 2.2210 ********************************************************************** 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 -- -19.29647 -19.29512 -19.29504 -19.29280 -10.38852 Alpha occ. eigenvalues -- -10.38706 -10.38703 -10.38577 -2.55157 -1.58161 Alpha occ. eigenvalues -- -1.57356 -1.57219 -1.20069 -1.19906 -1.19848 Alpha occ. eigenvalues -- -1.19673 -0.86721 -0.86403 -0.83875 -0.83122 Alpha occ. eigenvalues -- -0.83003 -0.82184 -0.68648 -0.67286 -0.63147 Alpha occ. eigenvalues -- -0.61695 -0.60802 -0.60797 -0.52646 -0.51473 Alpha occ. eigenvalues -- -0.51322 -0.50820 -0.50752 -0.50483 -0.50373 Alpha occ. eigenvalues -- -0.50360 -0.49970 -0.49373 -0.46762 -0.46645 Alpha occ. eigenvalues -- -0.45780 -0.44868 -0.44101 -0.43598 -0.42922 Alpha occ. eigenvalues -- -0.41742 -0.36896 -0.36772 -0.36527 -0.36142 Alpha occ. eigenvalues -- -0.35886 -0.35652 -0.35259 -0.35091 -0.34863 Alpha occ. eigenvalues -- -0.34591 -0.34041 -0.33107 -0.30783 -0.30368 Alpha occ. eigenvalues -- -0.30099 Alpha virt. eigenvalues -- -0.22455 -0.19669 -0.18723 -0.16879 -0.14973 Alpha virt. eigenvalues -- -0.13363 -0.11718 -0.11672 -0.11595 -0.10625 Alpha virt. eigenvalues -- -0.07086 -0.06106 -0.06076 -0.05158 -0.03483 Alpha virt. eigenvalues -- -0.02286 0.01338 0.01664 0.02520 0.03997 Alpha virt. eigenvalues -- 0.18425 0.19475 0.21497 0.21600 0.22002 Alpha virt. eigenvalues -- 0.26311 0.26567 0.26896 0.27806 0.29199 Alpha virt. eigenvalues -- 0.30865 0.32966 0.33916 0.34351 0.36528 Alpha virt. eigenvalues -- 0.38514 0.41703 0.42950 0.44480 0.46320 Alpha virt. eigenvalues -- 0.46817 0.48629 0.49692 0.50612 0.53495 Alpha virt. eigenvalues -- 0.54019 0.54538 0.57595 0.60840 0.60965 Alpha virt. eigenvalues -- 0.62771 0.63519 0.63828 0.64663 0.65238 Alpha virt. eigenvalues -- 0.66855 0.67078 0.68264 0.69541 0.69846 Alpha virt. eigenvalues -- 0.70249 0.70466 0.70796 0.71431 0.72279 Alpha virt. eigenvalues -- 0.73617 0.75284 0.75962 0.76291 0.77520 Alpha virt. eigenvalues -- 0.77900 0.78295 0.78743 0.80066 0.80697 Alpha virt. eigenvalues -- 0.83488 0.84613 0.86295 0.87145 0.89546 Alpha virt. eigenvalues -- 0.90685 1.12772 1.15248 1.17388 1.62849 Alpha virt. eigenvalues -- 1.72637 1.72846 1.74215 5.71075 5.87599 Alpha virt. eigenvalues -- 6.10963 6.23599 6.42475 7.47764 10.98716 Alpha virt. eigenvalues -- 14.67759 16.00210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.869244 0.075017 0.077162 0.042312 0.006980 0.045236 2 P 0.075017 4.085445 -0.004486 -0.006511 -0.000747 0.000602 3 P 0.077162 -0.004486 4.126011 -0.009836 -0.000676 -0.009165 4 C 0.042312 -0.006511 -0.009836 5.258375 0.591538 0.004135 5 O 0.006980 -0.000747 -0.000676 0.591538 7.489135 -0.000304 6 C 0.045236 0.000602 -0.009165 0.004135 -0.000304 5.270797 7 O 0.003163 -0.000809 -0.000680 -0.000090 0.000022 0.593513 8 C 0.016310 -0.002894 -0.006937 -0.009994 0.000014 0.003227 9 O 0.003870 -0.001027 -0.000897 0.000019 0.000000 -0.000288 10 C 0.020334 -0.007889 -0.007213 0.008690 -0.000361 -0.011489 11 O 0.003234 -0.000872 -0.000552 -0.000119 0.000023 0.000020 12 Cl -0.007300 0.000002 0.171823 0.000852 0.000014 0.000524 13 Cl -0.035275 0.000020 0.169940 0.000009 0.000000 0.000490 14 Cl -0.025156 0.000128 0.141928 -0.002004 0.000006 0.000313 15 Cl -0.032631 0.158214 0.000072 -0.000722 -0.000029 -0.004538 16 Cl -0.028579 0.164417 0.000013 0.001802 0.000014 0.000091 17 Cl -0.035781 0.168720 0.000019 0.000012 0.000000 0.000329 7 8 9 10 11 12 1 Mo 0.003163 0.016310 0.003870 0.020334 0.003234 -0.007300 2 P -0.000809 -0.002894 -0.001027 -0.007889 -0.000872 0.000002 3 P -0.000680 -0.006937 -0.000897 -0.007213 -0.000552 0.171823 4 C -0.000090 -0.009994 0.000019 0.008690 -0.000119 0.000852 5 O 0.000022 0.000014 0.000000 -0.000361 0.000023 0.000014 6 C 0.593513 0.003227 -0.000288 -0.011489 0.000020 0.000524 7 O 7.491333 -0.000331 0.000026 0.000019 0.000000 0.000010 8 C -0.000331 5.296078 0.594967 0.002663 -0.000314 0.000043 9 O 0.000026 0.594967 7.485016 -0.000194 0.000023 0.000000 10 C 0.000019 0.002663 -0.000194 5.288385 0.598731 0.000143 11 O 0.000000 -0.000314 0.000023 0.598731 7.481335 -0.000001 12 Cl 0.000010 0.000043 0.000000 0.000143 -0.000001 7.015559 13 Cl 0.000003 0.004453 -0.000540 0.000167 0.000006 -0.034544 14 Cl 0.000000 0.000196 0.000000 -0.014201 -0.004698 -0.042635 15 Cl -0.000447 0.000192 0.000000 0.000155 0.000000 0.000000 16 Cl 0.000000 0.000101 0.000000 0.002826 0.000012 0.000000 17 Cl 0.000004 0.004242 -0.000250 0.000480 0.000003 0.000000 13 14 15 16 17 1 Mo -0.035275 -0.025156 -0.032631 -0.028579 -0.035781 2 P 0.000020 0.000128 0.158214 0.164417 0.168720 3 P 0.169940 0.141928 0.000072 0.000013 0.000019 4 C 0.000009 -0.002004 -0.000722 0.001802 0.000012 5 O 0.000000 0.000006 -0.000029 0.000014 0.000000 6 C 0.000490 0.000313 -0.004538 0.000091 0.000329 7 O 0.000003 0.000000 -0.000447 0.000000 0.000004 8 C 0.004453 0.000196 0.000192 0.000101 0.004242 9 O -0.000540 0.000000 0.000000 0.000000 -0.000250 10 C 0.000167 -0.014201 0.000155 0.002826 0.000480 11 O 0.000006 -0.004698 0.000000 0.000012 0.000003 12 Cl -0.034544 -0.042635 0.000000 0.000000 0.000000 13 Cl 7.047243 -0.006520 0.000000 0.000000 0.000000 14 Cl -0.006520 7.126527 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.063247 -0.025697 -0.007837 16 Cl 0.000000 0.000000 -0.025697 7.038271 -0.017287 17 Cl 0.000000 0.000000 -0.007837 -0.017287 7.021423 Mulliken atomic charges: 1 1 Mo 0.001858 2 P 0.372672 3 P 0.353474 4 C 0.121532 5 O -0.085628 6 C 0.106506 7 O -0.085734 8 C 0.097983 9 O -0.080724 10 C 0.118753 11 O -0.076831 12 Cl -0.104489 13 Cl -0.145450 14 Cl -0.173884 15 Cl -0.149979 16 Cl -0.135983 17 Cl -0.134076 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.001858 2 P 0.372672 3 P 0.353474 4 C 0.121532 5 O -0.085628 6 C 0.106506 7 O -0.085734 8 C 0.097983 9 O -0.080724 10 C 0.118753 11 O -0.076831 12 Cl -0.104489 13 Cl -0.145450 14 Cl -0.173884 15 Cl -0.149979 16 Cl -0.135983 17 Cl -0.134076 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4867.6156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.7196 Z= 0.7484 Tot= 1.1730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.4884 YY= -174.5998 ZZ= -172.7339 XY= -0.3278 XZ= 3.6887 YZ= -0.5971 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2143 YY= 3.6742 ZZ= 5.5401 XY= -0.3278 XZ= 3.6887 YZ= -0.5971 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3825 YYY= -3.1518 ZZZ= -1.6752 XYY= -3.0436 XXY= 4.7902 XXZ= 4.6794 XZZ= 2.5011 YZZ= 2.7091 YYZ= 2.1795 XYZ= -3.3942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7309.5065 YYYY= -2354.6826 ZZZZ= -2038.4962 XXXY= -14.5077 XXXZ= 15.3623 YYYX= -2.1843 YYYZ= 36.8639 ZZZX= 13.7708 ZZZY= -41.6289 XXYY= -1569.7804 XXZZ= -1513.2633 YYZZ= -693.2727 XXYZ= -6.6475 YYXZ= 8.1224 ZZXY= 5.9079 N-N= 9.705821936407D+02 E-N=-3.343261082610D+03 KE= 5.106445339285D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3147 LenP2D= 12071. 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 0.004602898 -0.012175859 0.003710662 2 15 -0.010575100 -0.004090320 0.019472780 3 15 -0.000220450 0.027685560 -0.034136366 4 6 -0.029042916 0.001241359 0.000977351 5 8 0.041857201 -0.000279525 -0.000456247 6 6 -0.000275132 -0.028113279 0.002434990 7 8 0.000459574 0.040268785 -0.000563801 8 6 0.027929702 -0.000046373 -0.000141155 9 8 -0.041915346 0.000062303 0.000579207 10 6 -0.000730087 0.033791881 -0.000683443 11 8 0.001638293 -0.043992493 0.002806284 12 17 0.007300672 -0.006714332 0.021131967 13 17 -0.020558424 0.002220334 0.014364127 14 17 0.011426829 -0.011352334 -0.001482472 15 17 0.017389664 0.016792218 -0.001944480 16 17 0.015757024 -0.013204732 -0.014793389 17 17 -0.025044401 -0.002093195 -0.011276015 ------------------------------------------------------------------- Cartesian Forces: Max 0.043992493 RMS 0.018092664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043966817 RMS 0.012629496 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01054 0.02537 0.04276 Eigenvalues --- 0.04364 0.04440 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04440 0.04440 0.04440 0.06421 Eigenvalues --- 0.06421 0.10136 0.10206 0.10206 0.11401 Eigenvalues --- 0.11433 0.11433 0.11453 0.11453 0.11455 Eigenvalues --- 0.11455 0.13725 0.13725 0.13726 0.13726 Eigenvalues --- 0.19763 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.08835 1.08835 1.08836 1.08836 RFO step: Lambda=-4.09174725D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.06340907 RMS(Int)= 0.00210342 Iteration 2 RMS(Cart)= 0.00216674 RMS(Int)= 0.00049861 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00049858 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68722 -0.00854 0.00000 -0.04081 -0.04081 4.64641 R2 4.68722 0.00015 0.00000 0.00072 0.00071 4.68793 R3 3.98393 -0.01281 0.00000 -0.04911 -0.04911 3.93482 R4 3.98390 -0.01218 0.00000 -0.04670 -0.04670 3.93720 R5 3.98393 -0.01399 0.00000 -0.05365 -0.05365 3.93028 R6 3.98390 -0.01017 0.00000 -0.03901 -0.03901 3.94489 R7 4.54169 -0.02338 0.00000 -0.10274 -0.10274 4.43894 R8 4.54330 -0.02506 0.00000 -0.11027 -0.11027 4.43303 R9 4.54184 -0.02732 0.00000 -0.12006 -0.12006 4.42177 R10 4.54184 -0.01923 0.00000 -0.08453 -0.08453 4.45731 R11 4.54330 -0.02492 0.00000 -0.10966 -0.10966 4.43363 R12 4.54169 -0.01502 0.00000 -0.06603 -0.06603 4.47566 R13 2.25296 -0.04186 0.00000 -0.02533 -0.02533 2.22763 R14 2.25295 -0.04026 0.00000 -0.02436 -0.02436 2.22859 R15 2.25296 -0.04192 0.00000 -0.02536 -0.02536 2.22759 R16 2.25295 -0.04397 0.00000 -0.02660 -0.02660 2.22635 A1 1.56143 -0.00436 0.00000 -0.01124 -0.01138 1.55004 A2 1.58129 -0.00135 0.00000 -0.00015 0.00011 1.58141 A3 1.58017 0.00235 0.00000 0.00653 0.00666 1.58682 A4 1.56030 -0.00914 0.00000 -0.02452 -0.02472 1.53558 A5 1.58017 -0.00198 0.00000 -0.00566 -0.00580 1.57437 A6 1.56030 0.00340 0.00000 0.01103 0.01131 1.57160 A7 1.56143 0.00400 0.00000 0.01037 0.01049 1.57192 A8 1.58129 0.00709 0.00000 0.01364 0.01343 1.59472 A9 1.57204 0.00068 0.00000 0.00464 0.00465 1.57668 A10 1.56956 0.00037 0.00000 0.00263 0.00255 1.57211 A11 1.56956 -0.00024 0.00000 -0.00185 -0.00190 1.56766 A12 1.57204 -0.00081 0.00000 -0.00541 -0.00542 1.56662 A13 1.84713 0.01180 0.00000 0.03241 0.03237 1.87950 A14 2.17080 -0.00493 0.00000 -0.00962 -0.00957 2.16123 A15 2.09808 0.00497 0.00000 0.00511 0.00502 2.10310 A16 1.62049 -0.00172 0.00000 0.01019 0.01032 1.63081 A17 1.91986 -0.01226 0.00000 -0.03464 -0.03478 1.88508 A18 1.74533 -0.00141 0.00000 -0.00770 -0.00771 1.73762 A19 2.57381 -0.02533 0.00000 -0.06129 -0.06160 2.51221 A20 2.06553 0.00200 0.00000 -0.00292 -0.00419 2.06134 A21 1.72214 0.01103 0.00000 0.03911 0.04113 1.76327 A22 1.57080 0.01882 0.00000 0.03901 0.03785 1.60865 A23 1.47934 -0.00148 0.00000 0.01686 0.01969 1.49903 A24 1.91986 -0.00837 0.00000 -0.02659 -0.02707 1.89280 A25 3.14452 0.00025 0.00000 0.00203 0.00203 3.14655 A26 3.14478 -0.00211 0.00000 -0.01692 -0.01692 3.12786 A27 3.14452 0.00053 0.00000 0.00424 0.00424 3.14876 A28 3.14478 -0.00725 0.00000 -0.05802 -0.05802 3.08675 A29 3.13972 0.00030 0.00000 0.00243 0.00243 3.14215 A30 3.13983 -0.00089 0.00000 -0.00713 -0.00713 3.13270 A31 3.14346 0.00007 0.00000 0.00057 0.00057 3.14403 A32 3.14336 -0.00271 0.00000 -0.02169 -0.02169 3.12167 D1 0.95635 0.00225 0.00000 0.01823 0.01849 0.97484 D2 -0.87392 -0.00241 0.00000 -0.01585 -0.01574 -0.88966 D3 3.14159 -0.00017 0.00000 0.00377 0.00377 -3.13782 D4 -0.61559 0.00160 0.00000 0.01371 0.01397 -0.60162 D5 -2.44586 -0.00306 0.00000 -0.02037 -0.02026 -2.46613 D6 1.56966 -0.00082 0.00000 -0.00075 -0.00075 1.56890 D7 -2.18524 0.00183 0.00000 0.01550 0.01579 -2.16945 D8 2.26767 -0.00283 0.00000 -0.01858 -0.01844 2.24923 D9 0.00000 -0.00059 0.00000 0.00103 0.00107 0.00107 D10 2.52600 0.00276 0.00000 0.02121 0.02168 2.54769 D11 0.69573 -0.00191 0.00000 -0.01287 -0.01255 0.68318 D12 -1.57194 0.00033 0.00000 0.00674 0.00696 -1.56498 D13 0.39360 -0.00065 0.00000 -0.03163 -0.03225 0.36135 D14 -2.18524 0.00124 0.00000 0.02205 0.02180 -2.16344 D15 2.03174 0.00311 0.00000 0.03103 0.03042 2.06216 D16 -1.43667 -0.00319 0.00000 -0.06081 -0.06113 -1.49780 D17 2.26767 -0.00131 0.00000 -0.00713 -0.00707 2.26060 D18 0.20147 0.00056 0.00000 0.00185 0.00154 0.20301 D19 2.57885 -0.00158 0.00000 -0.04009 -0.04027 2.53858 D20 0.00000 0.00031 0.00000 0.01360 0.01379 0.01379 D21 -2.06620 0.00218 0.00000 0.02258 0.02240 -2.04380 D22 -0.56274 -0.00603 0.00000 -0.06139 -0.06065 -0.62339 D23 -3.14159 0.00042 0.00000 0.00949 0.00947 -3.13212 D24 1.07540 0.00209 0.00000 0.01629 0.01603 1.09142 D25 1.00919 -0.00529 0.00000 -0.05659 -0.05590 0.95329 D26 -1.56966 0.00116 0.00000 0.01429 0.01422 -1.55544 D27 2.64733 0.00283 0.00000 0.02109 0.02078 2.66811 D28 2.57885 -0.00560 0.00000 -0.05865 -0.05789 2.52096 D29 0.00000 0.00084 0.00000 0.01223 0.01222 0.01222 D30 -2.06620 0.00251 0.00000 0.01902 0.01878 -2.04741 D31 -2.13240 -0.00644 0.00000 -0.06409 -0.06319 -2.19559 D32 1.57194 0.00000 0.00000 0.00680 0.00693 1.57887 D33 -0.49426 0.00167 0.00000 0.01359 0.01349 -0.48077 Item Value Threshold Converged? Maximum Force 0.043967 0.000450 NO RMS Force 0.012629 0.000300 NO Maximum Displacement 0.260892 0.001800 NO RMS Displacement 0.063344 0.001200 NO Predicted change in Energy=-2.075263D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.007316 -0.001902 -0.010599 2 15 0 -0.016225 -0.006749 2.448057 3 15 0 -0.011504 0.031149 -2.491055 4 6 0 -2.074768 0.001735 0.012686 5 8 0 -3.253555 0.003300 0.020028 6 6 0 0.015645 -2.085198 -0.036736 7 8 0 0.028356 -3.264043 -0.067763 8 6 0 2.087089 0.000062 -0.024016 9 8 0 3.265880 -0.001122 -0.023202 10 6 0 0.014571 2.084185 0.067090 11 8 0 0.037017 3.257112 0.175452 12 17 0 -1.154751 -0.751911 -4.399796 13 17 0 2.049429 0.022566 -3.612229 14 17 0 -1.083194 2.101579 -2.908430 15 17 0 -1.282426 -1.858059 3.146006 16 17 0 -1.253041 1.506738 3.745242 17 17 0 1.988459 -0.005087 3.654861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.458773 0.000000 3 P 2.480748 4.939259 0.000000 4 C 2.082218 3.188841 3.244479 0.000000 5 O 3.261019 4.046694 4.100879 1.178811 0.000000 6 C 2.083477 3.239623 3.240886 2.954244 3.879783 7 O 3.262710 4.115981 4.090503 3.885217 4.631865 8 C 2.079817 3.245785 3.239034 4.162019 5.340827 9 O 3.258588 4.108450 4.102753 5.340770 6.519580 10 C 2.087546 3.168904 3.280205 2.950406 3.874654 11 O 3.264455 3.977481 4.185624 3.883762 4.630261 12 Cl 4.601952 6.981732 2.358704 4.569946 4.950774 13 Cl 4.140358 6.402721 2.346178 5.490851 6.427698 14 Cl 3.743163 5.854521 2.368418 3.731687 4.205842 15 Cl 3.882384 2.348988 6.079539 3.728851 4.137842 16 Cl 4.239202 2.345858 6.527647 4.107583 4.487716 17 Cl 4.166597 2.339901 6.463239 5.456675 6.378934 6 7 8 9 10 6 C 0.000000 7 O 1.179322 0.000000 8 C 2.939277 3.859362 0.000000 9 O 3.861034 4.596760 1.178792 0.000000 10 C 4.170676 5.349946 2.940612 3.863634 0.000000 11 O 5.346564 6.525694 3.853693 4.591416 1.178135 12 Cl 4.709965 5.145586 5.497493 6.265798 5.418840 13 Cl 4.622023 5.239253 3.588480 3.789647 4.682767 14 Cl 5.194533 6.172101 4.773564 5.626752 3.171610 15 Cl 3.444768 3.744763 4.985508 5.846296 5.167515 16 Cl 5.367953 6.240299 5.256791 6.074164 3.933076 17 Cl 4.674050 5.321722 3.680203 3.893581 4.597107 11 12 13 14 15 11 O 0.000000 12 Cl 6.198828 0.000000 13 Cl 5.372021 3.389225 0.000000 14 Cl 3.478571 3.220512 3.825043 0.000000 15 Cl 6.060535 7.627515 7.766063 7.237031 0.000000 16 Cl 4.179887 8.452975 8.200088 6.682367 3.417866 17 Cl 5.153286 8.678422 7.267398 7.546515 3.793564 16 17 16 Cl 0.000000 17 Cl 3.577864 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 -0.020214 0.075143 0.061304 2 15 0 -2.477079 0.057049 -0.033834 3 15 0 2.459108 0.045386 0.139977 4 6 0 -0.067376 -1.948979 0.547448 5 8 0 -0.088263 -3.094842 0.823411 6 6 0 -0.080058 0.574736 2.083110 7 8 0 -0.097607 0.865182 3.225972 8 6 0 0.017295 2.095713 -0.430155 9 8 0 0.030049 3.241502 -0.706839 10 6 0 -0.011578 -0.409888 -1.969094 11 8 0 -0.071131 -0.664658 -3.117810 12 17 0 4.320541 -0.883650 1.251482 13 17 0 3.602700 2.048496 -0.289318 14 17 0 2.949243 -1.485166 -1.599731 15 17 0 -3.265482 -0.735567 2.032062 16 17 0 -3.724839 -1.500023 -1.267393 17 17 0 -3.659549 2.006527 -0.559610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904876 0.1289237 0.1247869 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 981.0179087428 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3157 LenP2D= 12160. 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=85557936. 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) = -623.540656809 A.U. after 17 cycles Convg = 0.6305D-09 -V/T = 2.2201 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3157 LenP2D= 12160. 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 0.001932630 -0.009369725 0.002553847 2 15 -0.008829573 -0.004305283 0.015224031 3 15 -0.002296053 0.024132177 -0.026440421 4 6 -0.010007048 0.000589806 -0.000371995 5 8 0.015495145 -0.000046897 0.000065100 6 6 0.000081765 -0.009651559 0.000195567 7 8 0.000125344 0.015274881 0.000462878 8 6 0.009489076 -0.000308701 -0.000184045 9 8 -0.015596422 0.000070272 0.000144490 10 6 0.000554612 0.011869626 0.001567952 11 8 0.000080478 -0.016442873 -0.001425379 12 17 0.006319501 -0.007197869 0.017288188 13 17 -0.015307963 0.002310514 0.010512781 14 17 0.010737303 -0.007756073 0.000312508 15 17 0.013432926 0.011474860 -0.001010126 16 17 0.011736238 -0.008490453 -0.011004306 17 17 -0.017947959 -0.002152703 -0.007891070 ------------------------------------------------------------------- Cartesian Forces: Max 0.026440421 RMS 0.009979870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026668946 RMS 0.007459354 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-02 DEPred=-2.08D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0257D+00 Trust test= 1.14D+00 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.01206 0.02542 0.03765 Eigenvalues --- 0.04242 0.04439 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04440 0.04440 0.04650 0.06418 Eigenvalues --- 0.06427 0.07236 0.10129 0.10222 0.10277 Eigenvalues --- 0.11435 0.11442 0.11454 0.11455 0.11473 Eigenvalues --- 0.12705 0.13725 0.13725 0.13726 0.14386 Eigenvalues --- 0.19651 0.22174 0.24995 0.24997 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26812 1.08834 1.08835 1.08836 1.19840 RFO step: Lambda=-1.66943509D-02 EMin= 2.29981515D-03 Quartic linear search produced a step of 1.67862. Iteration 1 RMS(Cart)= 0.14375337 RMS(Int)= 0.02389945 Iteration 2 RMS(Cart)= 0.02526808 RMS(Int)= 0.00598509 Iteration 3 RMS(Cart)= 0.00047222 RMS(Int)= 0.00597778 Iteration 4 RMS(Cart)= 0.00000905 RMS(Int)= 0.00597778 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00597778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64641 -0.00465 -0.06851 0.00405 -0.06437 4.58203 R2 4.68793 -0.00152 0.00120 -0.03410 -0.03298 4.65495 R3 3.93482 -0.00549 -0.08244 0.02453 -0.05790 3.87692 R4 3.93720 -0.00563 -0.07839 0.01662 -0.06176 3.87544 R5 3.93028 -0.00611 -0.09005 0.02500 -0.06505 3.86524 R6 3.94489 -0.00456 -0.06548 0.01617 -0.04931 3.89558 R7 4.43894 -0.01659 -0.17247 -0.06777 -0.24024 4.19870 R8 4.43303 -0.01775 -0.18510 -0.07224 -0.25734 4.17569 R9 4.42177 -0.01945 -0.20154 -0.08053 -0.28207 4.13970 R10 4.45731 -0.01466 -0.14190 -0.07533 -0.21722 4.24008 R11 4.43363 -0.01848 -0.18408 -0.08772 -0.27180 4.16183 R12 4.47566 -0.01169 -0.11084 -0.06342 -0.17425 4.30141 R13 2.22763 -0.01549 -0.04251 0.00991 -0.03260 2.19503 R14 2.22859 -0.01528 -0.04089 0.00868 -0.03221 2.19638 R15 2.22759 -0.01560 -0.04257 0.00974 -0.03283 2.19477 R16 2.22635 -0.01650 -0.04465 0.00990 -0.03475 2.19160 A1 1.55004 -0.00231 -0.01911 0.00051 -0.01901 1.53103 A2 1.58141 0.00047 0.00019 0.01673 0.01850 1.59991 A3 1.58682 0.00260 0.01118 0.01193 0.02344 1.61026 A4 1.53558 -0.00239 -0.04149 0.01570 -0.02697 1.50861 A5 1.57437 -0.00294 -0.00973 -0.01701 -0.02672 1.54765 A6 1.57160 0.00290 0.01898 0.01672 0.03764 1.60925 A7 1.57192 0.00264 0.01761 0.00451 0.02202 1.59394 A8 1.59472 -0.00093 0.02254 -0.04907 -0.02818 1.56654 A9 1.57668 0.00045 0.00780 -0.00028 0.00793 1.58461 A10 1.57211 0.00017 0.00428 -0.00131 0.00247 1.57458 A11 1.56766 -0.00029 -0.00318 -0.00241 -0.00603 1.56163 A12 1.56662 -0.00033 -0.00909 0.00446 -0.00426 1.56236 A13 1.87950 0.01037 0.05435 0.04921 0.10332 1.98283 A14 2.16123 -0.00648 -0.01607 -0.03445 -0.04979 2.11143 A15 2.10310 0.00474 0.00843 0.00954 0.01687 2.11998 A16 1.63081 -0.00028 0.01732 0.02895 0.04867 1.67948 A17 1.88508 -0.01140 -0.05839 -0.05673 -0.11625 1.76883 A18 1.73762 0.00014 -0.01294 -0.00042 -0.01420 1.72342 A19 2.51221 -0.02667 -0.10340 -0.12712 -0.22823 2.28398 A20 2.06134 0.00437 -0.00704 0.01694 -0.00694 2.05440 A21 1.76327 0.00738 0.06904 0.02955 0.11935 1.88262 A22 1.60865 0.01683 0.06353 0.06219 0.10710 1.71575 A23 1.49903 0.00457 0.03305 0.08305 0.14797 1.64700 A24 1.89280 -0.00753 -0.04544 -0.05410 -0.10267 1.79013 A25 3.14655 -0.00036 0.00340 -0.02156 -0.01816 3.12839 A26 3.12786 0.00014 -0.02840 0.06125 0.03285 3.16070 A27 3.14876 0.00034 0.00712 0.00020 0.00732 3.15608 A28 3.08675 -0.00021 -0.09740 0.18205 0.08465 3.17141 A29 3.14215 0.00004 0.00407 -0.00619 -0.00212 3.14003 A30 3.13270 -0.00050 -0.01196 0.00285 -0.00911 3.12359 A31 3.14403 -0.00009 0.00095 -0.00576 -0.00481 3.13922 A32 3.12167 -0.00071 -0.03641 0.04193 0.00552 3.12719 D1 0.97484 0.00221 0.03105 0.01752 0.05226 1.02711 D2 -0.88966 -0.00221 -0.02642 -0.04136 -0.06601 -0.95567 D3 -3.13782 -0.00038 0.00633 -0.00873 -0.00156 -3.13938 D4 -0.60162 0.00180 0.02345 0.01814 0.04525 -0.55637 D5 -2.46613 -0.00262 -0.03402 -0.04074 -0.07302 -2.53914 D6 1.56890 -0.00079 -0.00126 -0.00811 -0.00857 1.56033 D7 -2.16945 0.00205 0.02651 0.02016 0.05031 -2.11914 D8 2.24923 -0.00237 -0.03095 -0.03872 -0.06795 2.18127 D9 0.00107 -0.00054 0.00180 -0.00609 -0.00351 -0.00244 D10 2.54769 0.00251 0.03639 0.01587 0.05648 2.60417 D11 0.68318 -0.00191 -0.02107 -0.04301 -0.06178 0.62139 D12 -1.56498 -0.00008 0.01168 -0.01038 0.00266 -1.56232 D13 0.36135 -0.00101 -0.05414 -0.02882 -0.09068 0.27067 D14 -2.16344 0.00082 0.03660 0.03905 0.07248 -2.09096 D15 2.06216 0.00333 0.05106 0.08548 0.12978 2.19195 D16 -1.49780 -0.00368 -0.10261 -0.08458 -0.19084 -1.68863 D17 2.26060 -0.00185 -0.01187 -0.01671 -0.02768 2.23292 D18 0.20301 0.00066 0.00259 0.02972 0.02963 0.23264 D19 2.53858 -0.00143 -0.06760 -0.03921 -0.10979 2.42878 D20 0.01379 0.00040 0.02314 0.02866 0.05337 0.06715 D21 -2.04380 0.00291 0.03761 0.07509 0.11067 -1.93313 D22 -0.62339 -0.00533 -0.10180 -0.06277 -0.15313 -0.77652 D23 -3.13212 0.00061 0.01590 0.03596 0.05052 -3.08160 D24 1.09142 0.00253 0.02691 0.07360 0.09764 1.18906 D25 0.95329 -0.00487 -0.09383 -0.06301 -0.14607 0.80722 D26 -1.55544 0.00106 0.02386 0.03572 0.05758 -1.49786 D27 2.66811 0.00298 0.03488 0.07337 0.10469 2.77280 D28 2.52096 -0.00515 -0.09718 -0.06540 -0.15122 2.36973 D29 0.01222 0.00078 0.02052 0.03333 0.05242 0.06465 D30 -2.04741 0.00270 0.03153 0.07098 0.09954 -1.94787 D31 -2.19559 -0.00542 -0.10607 -0.06088 -0.15561 -2.35119 D32 1.57887 0.00052 0.01163 0.03785 0.04804 1.62691 D33 -0.48077 0.00244 0.02264 0.07549 0.09516 -0.38561 Item Value Threshold Converged? Maximum Force 0.026669 0.000450 NO RMS Force 0.007459 0.000300 NO Maximum Displacement 0.745247 0.001800 NO RMS Displacement 0.151335 0.001200 NO Predicted change in Energy=-3.143341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.024511 -0.022654 -0.023849 2 15 0 -0.071270 -0.047027 2.398843 3 15 0 -0.033148 0.166241 -2.479215 4 6 0 -2.027066 -0.022938 -0.023326 5 8 0 -3.188520 -0.021828 -0.007682 6 6 0 0.053112 -2.071716 -0.103072 7 8 0 0.085331 -3.233318 -0.126025 8 6 0 2.069883 -0.012876 -0.023650 9 8 0 3.231161 -0.006555 -0.006602 10 6 0 0.032056 2.033377 0.125355 11 8 0 0.050462 3.191902 0.175248 12 17 0 -1.277549 -0.909200 -4.005428 13 17 0 1.888650 0.131936 -3.554315 14 17 0 -0.856574 2.222823 -3.002243 15 17 0 -1.158532 -1.797949 3.228774 16 17 0 -1.208817 1.489016 3.507554 17 17 0 1.750606 -0.054878 3.615230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.424707 0.000000 3 P 2.463296 4.882866 0.000000 4 C 2.051577 3.113298 3.169051 0.000000 5 O 3.213072 3.938177 4.012507 1.161560 0.000000 6 C 2.050793 3.220934 3.265264 2.920786 3.836576 7 O 3.212865 4.068406 4.136248 3.844386 4.587567 8 C 2.045396 3.233292 3.237997 4.096962 5.258435 9 O 3.206737 4.085811 4.098706 5.258279 6.419699 10 C 2.061452 3.083425 3.205344 2.913850 3.822784 11 O 3.220820 3.930631 4.025889 3.832852 4.566457 12 Cl 4.281856 6.573670 2.243754 4.147815 4.518984 13 Cl 3.995385 6.270040 2.202346 5.274912 6.195152 14 Cl 3.832663 5.911062 2.276207 3.909916 4.409516 15 Cl 3.889836 2.221858 6.140494 3.805414 4.213087 16 Cl 4.034483 2.209679 6.242862 3.927168 4.307987 17 Cl 4.027820 2.190637 6.353969 5.245085 6.125483 6 7 8 9 10 6 C 0.000000 7 O 1.162275 0.000000 8 C 2.883140 3.784201 0.000000 9 O 3.791331 4.508050 1.161420 0.000000 10 C 4.111498 5.272960 2.891729 3.796447 0.000000 11 O 5.270972 6.432374 3.793181 4.514426 1.159744 12 Cl 4.283746 4.723212 5.278565 6.093754 5.238052 13 Cl 4.487356 5.131284 3.538277 3.795758 4.538985 14 Cl 5.260779 6.239335 4.736509 5.536566 3.256903 15 Cl 3.555873 3.855147 4.918071 5.739875 5.072256 16 Cl 5.225696 6.097389 5.047272 5.856571 3.643538 17 Cl 4.557948 5.183880 3.653101 3.913060 4.415139 11 12 13 14 15 11 O 0.000000 12 Cl 6.005056 0.000000 13 Cl 5.162554 3.363374 0.000000 14 Cl 3.443584 3.315595 3.494689 0.000000 15 Cl 5.973634 7.289563 7.682453 7.421817 0.000000 16 Cl 3.948401 7.886764 7.829812 6.560488 3.299149 17 Cl 5.026484 8.244635 7.173306 7.468350 3.413317 16 17 16 Cl 0.000000 17 Cl 3.339669 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 -0.006592 0.110629 0.068298 2 15 0 -2.426408 0.002127 -0.040888 3 15 0 2.455005 0.019562 0.076954 4 6 0 -0.032956 -1.820543 0.760289 5 8 0 -0.063108 -2.914428 1.149808 6 6 0 -0.065636 0.829448 1.988080 7 8 0 -0.120813 1.251769 3.069507 8 6 0 0.019616 2.032749 -0.630564 9 8 0 0.017652 3.123605 -1.029221 10 6 0 -0.016437 -0.577282 -1.874964 11 8 0 0.012292 -0.951204 -2.972399 12 17 0 3.889286 -0.772447 1.609922 13 17 0 3.549435 1.852011 -0.465894 14 17 0 3.105380 -1.443403 -1.541027 15 17 0 -3.386360 -0.439987 1.913513 16 17 0 -3.443037 -1.598878 -1.174876 17 17 0 -3.617517 1.706473 -0.730350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3054973 0.1344930 0.1331613 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 1001.7748820703 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3167 LenP2D= 12276. 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=85557634. 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) = -623.566649206 A.U. after 18 cycles Convg = 0.8869D-09 -V/T = 2.2182 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3167 LenP2D= 12276. 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 -0.005139847 0.001387322 -0.000165709 2 15 -0.003783189 -0.006078670 -0.006993467 3 15 -0.006437583 0.012492294 0.003368755 4 6 0.020519837 -0.000700611 0.000232149 5 8 -0.024348274 0.000080987 -0.000305448 6 6 -0.000726862 0.019482260 0.000295277 7 8 0.000667837 -0.022792008 -0.000859643 8 6 -0.019215563 -0.000828549 0.000824134 9 8 0.023766779 0.000179217 -0.000094385 10 6 0.000256965 -0.021866579 -0.007029338 11 8 0.000779566 0.024321209 0.004404903 12 17 -0.000431511 -0.005465823 0.004057796 13 17 0.006449684 0.000696368 -0.004681755 14 17 0.002729876 -0.001869114 -0.003499659 15 17 -0.001363052 -0.006703462 0.003046490 16 17 -0.003598951 0.008518486 0.001406928 17 17 0.009874287 -0.000853325 0.005992969 ------------------------------------------------------------------- Cartesian Forces: Max 0.024348274 RMS 0.009639454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024497515 RMS 0.006712558 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.60D-02 DEPred=-3.14D-02 R= 8.27D-01 SS= 1.41D+00 RLast= 8.94D-01 DXNew= 8.4853D-01 2.6816D+00 Trust test= 8.27D-01 RLast= 8.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.02008 0.02722 0.03531 Eigenvalues --- 0.04156 0.04438 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04440 0.04446 0.05045 0.06405 Eigenvalues --- 0.06430 0.08200 0.10098 0.10224 0.10272 Eigenvalues --- 0.11436 0.11443 0.11454 0.11456 0.11894 Eigenvalues --- 0.13724 0.13726 0.13728 0.14160 0.16022 Eigenvalues --- 0.19709 0.21283 0.24897 0.24918 0.24925 Eigenvalues --- 0.24958 0.24997 0.24998 0.25000 0.25617 Eigenvalues --- 0.26767 1.08834 1.08836 1.08836 1.30156 RFO step: Lambda=-9.64762084D-03 EMin= 2.30030340D-03 Quartic linear search produced a step of -0.04103. Iteration 1 RMS(Cart)= 0.08697973 RMS(Int)= 0.00528814 Iteration 2 RMS(Cart)= 0.00572891 RMS(Int)= 0.00091469 Iteration 3 RMS(Cart)= 0.00002481 RMS(Int)= 0.00091454 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00091454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58203 0.00351 0.00264 0.01220 0.01482 4.59686 R2 4.65495 0.00110 0.00135 0.00703 0.00840 4.66335 R3 3.87692 0.00383 0.00238 0.00627 0.00865 3.88556 R4 3.87544 0.00333 0.00253 0.00348 0.00602 3.88145 R5 3.86524 0.00455 0.00267 0.00900 0.01167 3.87691 R6 3.89558 0.00226 0.00202 -0.00016 0.00186 3.89744 R7 4.19870 0.00709 0.00986 0.00567 0.01553 4.21423 R8 4.17569 0.00848 0.01056 0.01270 0.02326 4.19895 R9 4.13970 0.01154 0.01157 0.03067 0.04225 4.18195 R10 4.24008 0.00010 0.00891 -0.03925 -0.03034 4.20974 R11 4.16183 0.00790 0.01115 0.00748 0.01863 4.18046 R12 4.30141 -0.00187 0.00715 -0.04544 -0.03829 4.26312 R13 2.19503 0.02434 0.00134 0.01180 0.01314 2.20817 R14 2.19638 0.02281 0.00132 0.01077 0.01210 2.20848 R15 2.19477 0.02376 0.00135 0.01129 0.01263 2.20740 R16 2.19160 0.02450 0.00143 0.01145 0.01288 2.20448 A1 1.53103 0.00136 0.00078 0.00663 0.00817 1.53920 A2 1.59991 -0.00126 -0.00076 -0.01188 -0.01329 1.58662 A3 1.61026 -0.00152 -0.00096 -0.00791 -0.00973 1.60053 A4 1.50861 0.00434 0.00111 0.01608 0.01775 1.52636 A5 1.54765 -0.00015 0.00110 0.00210 0.00392 1.55157 A6 1.60925 -0.00381 -0.00154 -0.01666 -0.01891 1.59034 A7 1.59394 0.00037 -0.00090 -0.00027 -0.00199 1.59195 A8 1.56654 0.00075 0.00116 0.01293 0.01471 1.58125 A9 1.58461 -0.00030 -0.00033 0.00006 -0.00025 1.58436 A10 1.57458 0.00090 -0.00010 0.00990 0.00978 1.58436 A11 1.56163 -0.00029 0.00025 -0.00646 -0.00623 1.55540 A12 1.56236 -0.00031 0.00017 -0.00355 -0.00336 1.55901 A13 1.98283 0.00288 -0.00424 0.03425 0.03033 2.01316 A14 2.11143 -0.00865 0.00204 -0.03478 -0.03312 2.07831 A15 2.11998 0.00032 -0.00069 -0.00612 -0.00700 2.11298 A16 1.67948 0.00407 -0.00200 0.03801 0.03601 1.71548 A17 1.76883 -0.00180 0.00477 -0.02801 -0.02293 1.74590 A18 1.72342 0.00462 0.00058 0.00301 0.00305 1.72647 A19 2.28398 -0.01838 0.00936 -0.10729 -0.09842 2.18556 A20 2.05440 0.00639 0.00028 0.00524 0.00236 2.05676 A21 1.88262 0.01225 -0.00490 0.09024 0.08719 1.96981 A22 1.71575 0.00782 -0.00439 0.01867 0.01090 1.72665 A23 1.64700 0.00040 -0.00607 0.04474 0.04247 1.68947 A24 1.79013 -0.00953 0.00421 -0.03364 -0.03060 1.75952 A25 3.12839 0.00139 0.00074 0.02315 0.02390 3.15229 A26 3.16070 -0.00090 -0.00135 -0.01889 -0.02023 3.14047 A27 3.15608 -0.00098 -0.00030 -0.01471 -0.01501 3.14107 A28 3.17141 -0.00732 -0.00347 -0.13879 -0.14227 3.02914 A29 3.14003 -0.00009 0.00009 -0.00081 -0.00072 3.13931 A30 3.12359 -0.00007 0.00037 -0.00417 -0.00380 3.11979 A31 3.13922 -0.00003 0.00020 -0.00057 -0.00037 3.13885 A32 3.12719 -0.00083 -0.00023 -0.02110 -0.02133 3.10586 D1 1.02711 0.00044 -0.00214 0.02959 0.02672 1.05382 D2 -0.95567 -0.00122 0.00271 -0.02617 -0.02355 -0.97922 D3 -3.13938 0.00090 0.00006 0.01669 0.01643 -3.12295 D4 -0.55637 0.00065 -0.00186 0.02887 0.02631 -0.53005 D5 -2.53914 -0.00101 0.00300 -0.02688 -0.02395 -2.56309 D6 1.56033 0.00112 0.00035 0.01597 0.01603 1.57636 D7 -2.11914 0.00104 -0.00206 0.03603 0.03322 -2.08592 D8 2.18127 -0.00062 0.00279 -0.01972 -0.01705 2.16423 D9 -0.00244 0.00150 0.00014 0.02314 0.02294 0.02050 D10 2.60417 0.00108 -0.00232 0.03846 0.03543 2.63960 D11 0.62139 -0.00058 0.00253 -0.01730 -0.01483 0.60656 D12 -1.56232 0.00155 -0.00011 0.02556 0.02515 -1.53717 D13 0.27067 -0.00260 0.00372 -0.08037 -0.07387 0.19680 D14 -2.09096 0.00326 -0.00297 0.06148 0.05892 -2.03204 D15 2.19195 0.00114 -0.00532 0.02530 0.01987 2.21182 D16 -1.68863 -0.00447 0.00783 -0.13661 -0.12679 -1.81543 D17 2.23292 0.00139 0.00114 0.00525 0.00600 2.23892 D18 0.23264 -0.00073 -0.00122 -0.03093 -0.03305 0.19959 D19 2.42878 -0.00448 0.00450 -0.10616 -0.09967 2.32911 D20 0.06715 0.00138 -0.00219 0.03570 0.03312 0.10027 D21 -1.93313 -0.00074 -0.00454 -0.00049 -0.00593 -1.93906 D22 -0.77652 -0.00025 0.00628 -0.09311 -0.08737 -0.86389 D23 -3.08160 0.00106 -0.00207 0.02082 0.01855 -3.06305 D24 1.18906 0.00043 -0.00401 -0.00542 -0.00982 1.17924 D25 0.80722 -0.00047 0.00599 -0.09259 -0.08711 0.72011 D26 -1.49786 0.00084 -0.00236 0.02133 0.01881 -1.47906 D27 2.77280 0.00021 -0.00430 -0.00491 -0.00956 2.76324 D28 2.36973 -0.00083 0.00620 -0.09945 -0.09382 2.27592 D29 0.06465 0.00047 -0.00215 0.01447 0.01210 0.07675 D30 -1.94787 -0.00016 -0.00408 -0.01177 -0.01627 -1.96414 D31 -2.35119 -0.00113 0.00638 -0.10271 -0.09685 -2.44805 D32 1.62691 0.00018 -0.00197 0.01122 0.00907 1.63597 D33 -0.38561 -0.00045 -0.00390 -0.01502 -0.01930 -0.40492 Item Value Threshold Converged? Maximum Force 0.024498 0.000450 NO RMS Force 0.006713 0.000300 NO Maximum Displacement 0.386945 0.001800 NO RMS Displacement 0.088236 0.001200 NO Predicted change in Energy=-5.332522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.002811 0.018602 -0.027430 2 15 0 -0.080843 -0.076806 2.401810 3 15 0 -0.037659 0.200996 -2.488088 4 6 0 -2.053333 0.020663 -0.033102 5 8 0 -3.221733 0.024370 -0.048733 6 6 0 0.028934 -2.032142 -0.139619 7 8 0 0.063183 -3.198490 -0.204918 8 6 0 2.054351 0.012591 -0.018098 9 8 0 3.222446 0.011648 -0.013211 10 6 0 0.032360 2.073519 0.146032 11 8 0 0.079561 3.216484 0.374648 12 17 0 -1.241630 -1.084499 -3.852126 13 17 0 1.895068 0.125124 -3.561705 14 17 0 -0.843689 2.181591 -3.207005 15 17 0 -1.110773 -1.862697 3.252150 16 17 0 -1.198846 1.493935 3.506376 17 17 0 1.774088 -0.090531 3.608617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.432552 0.000000 3 P 2.467740 4.897973 0.000000 4 C 2.056152 3.135125 3.181575 0.000000 5 O 3.224619 3.985046 4.014969 1.168511 0.000000 6 C 2.053977 3.208466 3.241396 2.925951 3.847640 7 O 3.222550 4.069482 4.096284 3.856437 4.604552 8 C 2.051571 3.228467 3.242353 4.107719 5.276186 9 O 3.219674 4.092904 4.097457 5.275824 6.444289 10 C 2.062437 3.118533 3.232620 2.931965 3.850463 11 O 3.223974 3.870514 4.159587 3.863776 4.611658 12 Cl 4.170583 6.440076 2.227699 4.057732 4.429017 13 Cl 4.010372 6.285579 2.212204 5.296397 6.207478 14 Cl 3.937611 6.094350 2.255944 4.025731 4.503707 15 Cl 3.941446 2.230076 6.193604 3.902350 4.348908 16 Cl 4.013523 2.221987 6.241285 3.927923 4.346319 17 Cl 4.046007 2.212993 6.366885 5.284281 6.192547 6 7 8 9 10 6 C 0.000000 7 O 1.168676 0.000000 8 C 2.880628 3.782948 0.000000 9 O 3.793623 4.508068 1.168105 0.000000 10 C 4.115588 5.283767 2.891853 3.801753 0.000000 11 O 5.274003 6.441122 3.784042 4.505456 1.166560 12 Cl 4.036714 4.412892 5.173670 5.988888 5.251799 13 Cl 4.454989 5.066580 3.548970 3.790332 4.584020 14 Cl 5.284494 6.227377 4.824140 5.607355 3.467275 15 Cl 3.582142 3.887651 4.922320 5.740430 5.142812 16 Cl 5.218615 6.114350 5.019919 5.842301 3.625423 17 Cl 4.567789 5.208613 3.638989 3.902028 4.439170 11 12 13 14 15 11 O 0.000000 12 Cl 6.173298 0.000000 13 Cl 5.324232 3.374375 0.000000 14 Cl 3.840785 3.352891 3.443205 0.000000 15 Cl 5.957767 7.147968 7.708121 7.625502 0.000000 16 Cl 3.795947 7.797288 7.836052 6.757846 3.367398 17 Cl 4.926086 8.108342 7.174584 7.646437 3.404418 16 17 16 Cl 0.000000 17 Cl 3.370359 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 -0.002144 0.071148 0.031776 2 15 0 -2.433282 -0.001101 -0.008902 3 15 0 2.464517 -0.001845 0.032417 4 6 0 -0.020374 -1.875429 0.693795 5 8 0 -0.018188 -2.982265 1.068397 6 6 0 -0.022445 0.758954 1.967062 7 8 0 -0.032276 1.168508 3.061581 8 6 0 0.012125 2.014608 -0.625265 9 8 0 0.020835 3.120368 -1.001681 10 6 0 -0.042063 -0.565919 -1.929397 11 8 0 -0.195756 -0.892443 -3.038731 12 17 0 3.728452 -0.712938 1.723410 13 17 0 3.553492 1.862363 -0.449980 14 17 0 3.300483 -1.396956 -1.530948 15 17 0 -3.409253 -0.407715 1.954611 16 17 0 -3.446997 -1.577089 -1.203000 17 17 0 -3.616698 1.747004 -0.672976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3029621 0.1334609 0.1329353 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 998.4099768970 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3166 LenP2D= 12266. 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=85557634. 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) = -623.572742206 A.U. after 17 cycles Convg = 0.5719D-09 -V/T = 2.2187 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3166 LenP2D= 12266. 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 -0.003348159 0.000356992 -0.004528039 2 15 -0.001369821 -0.003485375 -0.004272576 3 15 -0.002419875 0.007792708 0.005170970 4 6 0.008524343 0.000087920 -0.001459700 5 8 -0.010152098 -0.000114973 0.000459506 6 6 -0.000691146 0.007833285 0.000958296 7 8 0.000289069 -0.009433641 -0.000757839 8 6 -0.006972281 0.000237122 -0.000621864 9 8 0.009300564 -0.000185453 0.000401880 10 6 0.000173811 -0.011530721 0.003215008 11 8 0.000187957 0.012436338 -0.001848692 12 17 -0.001623099 -0.004258495 0.001653732 13 17 0.004949127 0.000122385 -0.003644814 14 17 0.001260724 -0.000502447 -0.000741360 15 17 -0.001245017 -0.003119042 0.001819485 16 17 -0.002440564 0.004090357 0.001149755 17 17 0.005576464 -0.000326960 0.003046250 ------------------------------------------------------------------- Cartesian Forces: Max 0.012436338 RMS 0.004575946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011830106 RMS 0.003387881 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.09D-03 DEPred=-5.33D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 3.66D-01 DXNew= 1.4270D+00 1.0969D+00 Trust test= 1.14D+00 RLast= 3.66D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.02071 0.02886 0.03440 Eigenvalues --- 0.03822 0.04438 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04441 0.04466 0.06357 0.06425 Eigenvalues --- 0.07766 0.08028 0.10109 0.10240 0.10327 Eigenvalues --- 0.11039 0.11439 0.11446 0.11456 0.11864 Eigenvalues --- 0.13636 0.13725 0.13727 0.13856 0.15068 Eigenvalues --- 0.17314 0.19402 0.24799 0.24954 0.24976 Eigenvalues --- 0.24982 0.24986 0.24998 0.25001 0.25322 Eigenvalues --- 0.27245 1.08797 1.08834 1.08843 1.13328 RFO step: Lambda=-5.78998881D-03 EMin= 2.30064138D-03 Quartic linear search produced a step of 0.41374. Iteration 1 RMS(Cart)= 0.09645524 RMS(Int)= 0.00635043 Iteration 2 RMS(Cart)= 0.00702840 RMS(Int)= 0.00179552 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00179533 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00179533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59686 0.00184 0.00613 0.01238 0.01850 4.61536 R2 4.66335 -0.00224 0.00348 -0.02296 -0.01947 4.64388 R3 3.88556 0.00163 0.00358 -0.00034 0.00324 3.88880 R4 3.88145 0.00158 0.00249 0.00044 0.00293 3.88439 R5 3.87691 0.00233 0.00483 0.00540 0.01022 3.88713 R6 3.89744 0.00103 0.00077 -0.00319 -0.00242 3.89502 R7 4.21423 0.00377 0.00643 0.02239 0.02881 4.24305 R8 4.19895 0.00469 0.00962 0.03237 0.04199 4.24094 R9 4.18195 0.00634 0.01748 0.05175 0.06923 4.25118 R10 4.20974 0.00232 -0.01255 0.00591 -0.00665 4.20309 R11 4.18046 0.00609 0.00771 0.04971 0.05742 4.23788 R12 4.26312 -0.00066 -0.01584 -0.02503 -0.04087 4.22225 R13 2.20817 0.01014 0.00543 0.00720 0.01264 2.22080 R14 2.20848 0.00947 0.00500 0.00657 0.01157 2.22005 R15 2.20740 0.00930 0.00523 0.00607 0.01130 2.21870 R16 2.20448 0.01183 0.00533 0.00894 0.01427 2.21875 A1 1.53920 0.00186 0.00338 0.01164 0.01632 1.55552 A2 1.58662 -0.00150 -0.00550 -0.01823 -0.02458 1.56204 A3 1.60053 -0.00056 -0.00402 -0.00764 -0.01311 1.58743 A4 1.52636 0.00336 0.00735 0.01838 0.02648 1.55284 A5 1.55157 -0.00065 0.00162 0.00098 0.00393 1.55550 A6 1.59034 -0.00087 -0.00782 -0.01270 -0.02144 1.56890 A7 1.59195 -0.00065 -0.00082 -0.00499 -0.00727 1.58468 A8 1.58125 -0.00102 0.00609 0.01226 0.01915 1.60040 A9 1.58436 -0.00025 -0.00010 -0.00202 -0.00199 1.58238 A10 1.58436 0.00017 0.00405 0.00348 0.00737 1.59173 A11 1.55540 0.00016 -0.00258 0.00075 -0.00196 1.55344 A12 1.55901 -0.00004 -0.00139 -0.00209 -0.00333 1.55567 A13 2.01316 0.00199 0.01255 0.02233 0.03530 2.04846 A14 2.07831 -0.00357 -0.01370 -0.02356 -0.03783 2.04048 A15 2.11298 -0.00067 -0.00290 -0.00776 -0.01095 2.10202 A16 1.71548 0.00098 0.01490 0.01557 0.03058 1.74606 A17 1.74590 -0.00054 -0.00949 -0.00860 -0.01766 1.72824 A18 1.72647 0.00241 0.00126 0.00598 0.00631 1.73278 A19 2.18556 -0.01160 -0.04072 -0.08847 -0.12912 2.05644 A20 2.05676 0.00435 0.00098 0.01291 0.00754 2.06430 A21 1.96981 0.00418 0.03608 0.05909 0.09841 2.06822 A22 1.72665 0.00441 0.00451 0.00956 0.00650 1.73315 A23 1.68947 0.00362 0.01757 0.03211 0.05745 1.74691 A24 1.75952 -0.00435 -0.01266 -0.01464 -0.02985 1.72967 A25 3.15229 -0.00133 0.00989 -0.03023 -0.02034 3.13194 A26 3.14047 -0.00051 -0.00837 -0.03019 -0.03856 3.10190 A27 3.14107 0.00083 -0.00621 0.02263 0.01642 3.15749 A28 3.02914 0.00936 -0.05886 0.19625 0.13739 3.16653 A29 3.13931 0.00021 -0.00030 0.00743 0.00713 3.14644 A30 3.11979 -0.00002 -0.00157 -0.00392 -0.00549 3.11430 A31 3.13885 0.00025 -0.00015 0.00781 0.00766 3.14650 A32 3.10586 0.00068 -0.00882 0.00298 -0.00584 3.10002 D1 1.05382 -0.00003 0.01105 0.01380 0.02361 1.07743 D2 -0.97922 -0.00023 -0.00974 -0.00814 -0.01814 -0.99736 D3 -3.12295 0.00051 0.00680 0.01596 0.02193 -3.10101 D4 -0.53005 0.00015 0.01089 0.01507 0.02497 -0.50508 D5 -2.56309 -0.00006 -0.00991 -0.00687 -0.01678 -2.57987 D6 1.57636 0.00069 0.00663 0.01723 0.02329 1.59966 D7 -2.08592 0.00004 0.01374 0.01498 0.02755 -2.05837 D8 2.16423 -0.00017 -0.00705 -0.00696 -0.01421 2.15002 D9 0.02050 0.00058 0.00949 0.01714 0.02587 0.04637 D10 2.63960 -0.00005 0.01466 0.01618 0.02984 2.66945 D11 0.60656 -0.00026 -0.00614 -0.00577 -0.01191 0.59465 D12 -1.53717 0.00049 0.01041 0.01833 0.02816 -1.50900 D13 0.19680 -0.00102 -0.03056 -0.05175 -0.07735 0.11946 D14 -2.03204 0.00149 0.02438 0.04134 0.06597 -1.96607 D15 2.21182 0.00019 0.00822 -0.00526 0.00238 2.21420 D16 -1.81543 -0.00166 -0.05246 -0.07770 -0.12636 -1.94179 D17 2.23892 0.00086 0.00248 0.01539 0.01696 2.25588 D18 0.19959 -0.00044 -0.01367 -0.03122 -0.04663 0.15296 D19 2.32911 -0.00173 -0.04124 -0.06510 -0.10232 2.22679 D20 0.10027 0.00079 0.01370 0.02799 0.04099 0.14126 D21 -1.93906 -0.00051 -0.00245 -0.01862 -0.02259 -1.96165 D22 -0.86389 -0.00003 -0.03615 -0.05662 -0.09337 -0.95726 D23 -3.06305 0.00057 0.00767 0.01415 0.02125 -3.04180 D24 1.17924 -0.00014 -0.00406 -0.02328 -0.02818 1.15106 D25 0.72011 -0.00028 -0.03604 -0.05838 -0.09496 0.62515 D26 -1.47906 0.00032 0.00778 0.01239 0.01967 -1.45939 D27 2.76324 -0.00039 -0.00396 -0.02504 -0.02977 2.73347 D28 2.27592 -0.00015 -0.03882 -0.05800 -0.09735 2.17856 D29 0.07675 0.00045 0.00501 0.01277 0.01727 0.09402 D30 -1.96414 -0.00026 -0.00673 -0.02466 -0.03216 -1.99630 D31 -2.44805 -0.00022 -0.04007 -0.05988 -0.10050 -2.54855 D32 1.63597 0.00038 0.00375 0.01089 0.01412 1.65010 D33 -0.40492 -0.00033 -0.00799 -0.02654 -0.03531 -0.44023 Item Value Threshold Converged? Maximum Force 0.011830 0.000450 NO RMS Force 0.003388 0.000300 NO Maximum Displacement 0.433878 0.001800 NO RMS Displacement 0.098144 0.001200 NO Predicted change in Energy=-3.558219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.024058 0.071675 -0.019794 2 15 0 -0.087710 -0.141463 2.412398 3 15 0 -0.035268 0.259586 -2.470008 4 6 0 -2.081782 0.083098 -0.041076 5 8 0 -3.256977 0.084220 -0.042328 6 6 0 -0.009959 -1.977481 -0.180915 7 8 0 0.023284 -3.143633 -0.319258 8 6 0 2.032720 0.048639 -0.002335 9 8 0 3.206312 0.029750 0.025909 10 6 0 0.028210 2.120597 0.198291 11 8 0 0.095562 3.288886 0.293706 12 17 0 -1.180149 -1.259602 -3.622527 13 17 0 1.924080 0.136024 -3.553931 14 17 0 -0.831789 2.132454 -3.392010 15 17 0 -1.066745 -1.974511 3.262635 16 17 0 -1.191711 1.451994 3.543128 17 17 0 1.820278 -0.175878 3.603714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.442342 0.000000 3 P 2.457435 4.899130 0.000000 4 C 2.057866 3.169588 3.181049 0.000000 5 O 3.233022 4.015081 4.037795 1.175197 0.000000 6 C 2.055530 3.178409 3.200789 2.925404 3.848759 7 O 3.229571 4.060455 4.026295 3.862704 4.610406 8 C 2.056981 3.219207 3.226528 4.114828 5.289968 9 O 3.230965 4.071268 4.097593 5.288787 6.463879 10 C 2.061158 3.167432 3.253799 2.942918 3.872620 11 O 3.234661 4.036055 4.102669 3.889727 4.649981 12 Cl 4.011052 6.234099 2.224181 3.929705 4.351655 13 Cl 4.036026 6.302490 2.242589 5.328216 6.259185 14 Cl 4.033743 6.278177 2.234316 4.122027 4.614886 15 Cl 4.006047 2.245324 6.238455 4.022258 4.467468 16 Cl 3.995385 2.244209 6.238349 3.938606 4.357938 17 Cl 4.073409 2.249630 6.365750 5.345805 6.256181 6 7 8 9 10 6 C 0.000000 7 O 1.174800 0.000000 8 C 2.882636 3.785350 0.000000 9 O 3.796861 4.507901 1.174084 0.000000 10 C 4.115762 5.289612 2.889865 3.808108 0.000000 11 O 5.288764 6.462063 3.786743 4.513364 1.174112 12 Cl 3.705319 3.988661 5.013962 5.849321 5.242569 13 Cl 4.425454 4.983200 3.554331 3.804033 4.648873 14 Cl 5.279972 6.165229 4.902815 5.692960 3.691883 15 Cl 3.602061 3.922368 4.935569 5.722978 5.230587 16 Cl 5.198686 6.124870 4.993663 5.808289 3.622592 17 Cl 4.573725 5.237028 3.619272 3.842403 4.481318 11 12 13 14 15 11 O 0.000000 12 Cl 6.136209 0.000000 13 Cl 5.299843 3.404220 0.000000 14 Cl 3.972633 3.417680 3.406871 0.000000 15 Cl 6.153767 6.923107 7.737245 7.823469 0.000000 16 Cl 3.948416 7.661560 7.861818 6.977729 3.440237 17 Cl 5.092680 7.899087 7.165189 7.829560 3.418526 16 17 16 Cl 0.000000 17 Cl 3.424284 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 0.000160 -0.017450 0.022238 2 15 0 2.442261 0.007928 -0.000850 3 15 0 -2.456820 0.000412 -0.021566 4 6 0 0.007800 0.449497 -1.981936 5 8 0 0.023459 0.720535 -3.125343 6 6 0 0.002051 1.978924 0.511818 7 8 0 -0.043736 3.112960 0.815169 8 6 0 -0.010355 -0.472610 2.028201 9 8 0 0.002323 -0.728227 3.174052 10 6 0 0.054105 -2.033548 -0.402978 11 8 0 0.055479 -3.189481 -0.608785 12 17 0 -3.468408 1.831143 -0.777936 13 17 0 -3.555734 -0.245984 1.917733 14 17 0 -3.512990 -1.556661 -1.226638 15 17 0 3.449417 1.943170 -0.531843 16 17 0 3.458758 -1.372498 -1.449171 17 17 0 3.604830 -0.496353 1.857905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992370 0.1330995 0.1329287 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 995.8297737718 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12252. 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=85557634. 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 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.575398457 A.U. after 21 cycles Convg = 0.3503D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12252. 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 0.000067087 -0.000649382 0.004580794 2 15 0.000964767 -0.000495178 0.001253015 3 15 0.004041012 0.001608237 0.003682937 4 6 -0.003838308 0.000162662 0.000876262 5 8 0.003177549 0.000084372 -0.000485994 6 6 -0.000112094 -0.003828520 -0.006333972 7 8 -0.000218600 0.003014949 0.002827354 8 6 0.004651323 0.000007524 0.001130584 9 8 -0.003682442 0.000171858 -0.000668122 10 6 0.000404210 0.003434249 -0.005527090 11 8 -0.000647176 -0.002918849 0.001704212 12 17 -0.002097045 -0.001571407 -0.001261774 13 17 -0.000042923 -0.000149151 -0.000447881 14 17 -0.001228992 0.000679161 -0.000424105 15 17 -0.000077487 0.001305134 -0.000015976 16 17 0.000022176 -0.001036456 0.000021712 17 17 -0.001383059 0.000180797 -0.000911953 ------------------------------------------------------------------- Cartesian Forces: Max 0.006333972 RMS 0.002267070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005854837 RMS 0.001632278 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.66D-03 DEPred=-3.56D-03 R= 7.47D-01 SS= 1.41D+00 RLast= 4.04D-01 DXNew= 1.8447D+00 1.2106D+00 Trust test= 7.47D-01 RLast= 4.04D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.02469 0.03063 0.03334 Eigenvalues --- 0.03420 0.04437 0.04440 0.04440 0.04440 Eigenvalues --- 0.04440 0.04445 0.04784 0.06417 0.06425 Eigenvalues --- 0.07525 0.09216 0.10110 0.10202 0.10617 Eigenvalues --- 0.10923 0.11442 0.11451 0.11458 0.11976 Eigenvalues --- 0.13139 0.13726 0.13731 0.13791 0.14588 Eigenvalues --- 0.18219 0.18764 0.24719 0.24975 0.24990 Eigenvalues --- 0.24997 0.24998 0.25002 0.25236 0.26334 Eigenvalues --- 0.27057 1.08756 1.08835 1.08839 1.15890 RFO step: Lambda=-1.08190671D-03 EMin= 2.30070891D-03 Quartic linear search produced a step of -0.17503. Iteration 1 RMS(Cart)= 0.02189040 RMS(Int)= 0.00083175 Iteration 2 RMS(Cart)= 0.00084336 RMS(Int)= 0.00025659 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61536 0.00036 -0.00324 0.00717 0.00393 4.61929 R2 4.64388 -0.00150 0.00341 -0.02006 -0.01666 4.62722 R3 3.88880 0.00066 -0.00057 0.00407 0.00350 3.89231 R4 3.88439 0.00108 -0.00051 0.00675 0.00623 3.89062 R5 3.88713 0.00097 -0.00179 0.00789 0.00610 3.89323 R6 3.89502 0.00011 0.00042 -0.00036 0.00007 3.89509 R7 4.24305 -0.00104 -0.00504 -0.00088 -0.00593 4.23712 R8 4.24094 -0.00074 -0.00735 0.00464 -0.00271 4.23823 R9 4.25118 -0.00166 -0.01212 0.00472 -0.00740 4.24379 R10 4.20309 0.00281 0.00116 0.02031 0.02147 4.22457 R11 4.23788 0.00019 -0.01005 0.01680 0.00675 4.24463 R12 4.22225 0.00118 0.00715 -0.00157 0.00558 4.22783 R13 2.22080 -0.00318 -0.00221 0.00020 -0.00201 2.21879 R14 2.22005 -0.00333 -0.00203 -0.00016 -0.00218 2.21787 R15 2.21870 -0.00370 -0.00198 -0.00058 -0.00256 2.21614 R16 2.21875 -0.00280 -0.00250 0.00104 -0.00145 2.21730 A1 1.55552 -0.00058 -0.00286 0.00053 -0.00252 1.55300 A2 1.56204 0.00444 0.00430 0.00905 0.01346 1.57550 A3 1.58743 0.00021 0.00229 -0.00032 0.00217 1.58960 A4 1.55284 0.00486 -0.00463 0.02194 0.01719 1.57003 A5 1.55550 -0.00023 -0.00069 -0.00217 -0.00304 1.55246 A6 1.56890 -0.00343 0.00375 -0.01509 -0.01121 1.55769 A7 1.58468 0.00061 0.00127 0.00196 0.00343 1.58811 A8 1.60040 -0.00585 -0.00335 -0.01602 -0.01949 1.58091 A9 1.58238 -0.00007 0.00035 -0.00172 -0.00139 1.58098 A10 1.59173 -0.00041 -0.00129 -0.00375 -0.00502 1.58671 A11 1.55344 0.00034 0.00034 0.00460 0.00498 1.55841 A12 1.55567 0.00012 0.00058 0.00083 0.00140 1.55708 A13 2.04846 0.00074 -0.00618 0.01063 0.00439 2.05285 A14 2.04048 0.00111 0.00662 -0.00721 -0.00051 2.03998 A15 2.10202 -0.00049 0.00192 -0.00182 0.00013 2.10215 A16 1.74606 -0.00133 -0.00535 -0.00237 -0.00773 1.73833 A17 1.72824 -0.00015 0.00309 -0.00139 0.00162 1.72986 A18 1.73278 -0.00027 -0.00110 0.00170 0.00072 1.73349 A19 2.05644 -0.00081 0.02260 -0.03942 -0.01680 2.03964 A20 2.06430 0.00139 -0.00132 0.01363 0.01314 2.07744 A21 2.06822 -0.00040 -0.01722 0.01896 0.00120 2.06942 A22 1.73315 -0.00027 -0.00114 0.00436 0.00433 1.73748 A23 1.74691 0.00024 -0.01005 0.00540 -0.00578 1.74113 A24 1.72967 -0.00018 0.00523 -0.00098 0.00447 1.73414 A25 3.13194 0.00110 0.00356 0.00950 0.01306 3.14500 A26 3.10190 0.00545 0.00675 0.08890 0.09565 3.19755 A27 3.15749 -0.00130 -0.00287 -0.01594 -0.01881 3.13867 A28 3.16653 -0.00429 -0.02405 -0.00949 -0.03353 3.13299 A29 3.14644 -0.00007 -0.00125 0.00117 -0.00008 3.14637 A30 3.11430 0.00017 0.00096 0.00163 0.00259 3.11690 A31 3.14650 -0.00012 -0.00134 0.00052 -0.00082 3.14568 A32 3.10002 0.00082 0.00102 0.01612 0.01714 3.11716 D1 1.07743 0.00003 -0.00413 0.00112 -0.00283 1.07460 D2 -0.99736 0.00031 0.00317 0.00157 0.00479 -0.99257 D3 -3.10101 0.00008 -0.00384 0.00782 0.00409 -3.09692 D4 -0.50508 0.00016 -0.00437 0.00298 -0.00122 -0.50630 D5 -2.57987 0.00044 0.00294 0.00343 0.00640 -2.57347 D6 1.59966 0.00021 -0.00408 0.00968 0.00571 1.60536 D7 -2.05837 -0.00025 -0.00482 -0.00178 -0.00643 -2.06480 D8 2.15002 0.00003 0.00249 -0.00133 0.00119 2.15121 D9 0.04637 -0.00020 -0.00453 0.00492 0.00050 0.04686 D10 2.66945 -0.00045 -0.00522 -0.00299 -0.00812 2.66133 D11 0.59465 -0.00017 0.00208 -0.00254 -0.00050 0.59415 D12 -1.50900 -0.00040 -0.00493 0.00371 -0.00119 -1.51020 D13 0.11946 0.00019 0.01354 -0.01285 -0.00004 0.11942 D14 -1.96607 -0.00048 -0.01155 0.00727 -0.00430 -1.97036 D15 2.21420 -0.00098 -0.00042 -0.02499 -0.02532 2.18888 D16 -1.94179 0.00083 0.02212 -0.01162 0.00994 -1.93185 D17 2.25588 0.00016 -0.00297 0.00850 0.00568 2.26155 D18 0.15296 -0.00034 0.00816 -0.02376 -0.01535 0.13761 D19 2.22679 0.00087 0.01791 -0.00810 0.00923 2.23602 D20 0.14126 0.00020 -0.00718 0.01202 0.00497 0.14624 D21 -1.96165 -0.00030 0.00395 -0.02024 -0.01606 -1.97770 D22 -0.95726 0.00016 0.01634 -0.01331 0.00312 -0.95414 D23 -3.04180 0.00004 -0.00372 0.00403 0.00042 -3.04138 D24 1.15106 -0.00062 0.00493 -0.02487 -0.01983 1.13123 D25 0.62515 0.00014 0.01662 -0.01479 0.00194 0.62709 D26 -1.45939 0.00002 -0.00344 0.00255 -0.00077 -1.46016 D27 2.73347 -0.00063 0.00521 -0.02635 -0.02102 2.71246 D28 2.17856 0.00043 0.01704 -0.01040 0.00671 2.18527 D29 0.09402 0.00031 -0.00302 0.00694 0.00401 0.09803 D30 -1.99630 -0.00035 0.00563 -0.02197 -0.01624 -2.01255 D31 -2.54855 0.00050 0.01759 -0.00973 0.00788 -2.54066 D32 1.65010 0.00038 -0.00247 0.00762 0.00518 1.65528 D33 -0.44023 -0.00028 0.00618 -0.02129 -0.01507 -0.45530 Item Value Threshold Converged? Maximum Force 0.005855 0.000450 NO RMS Force 0.001632 0.000300 NO Maximum Displacement 0.110171 0.001800 NO RMS Displacement 0.021910 0.001200 NO Predicted change in Energy=-6.731321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012187 0.070183 -0.019621 2 15 0 -0.088395 -0.150587 2.413617 3 15 0 -0.024471 0.270695 -2.459988 4 6 0 -2.071664 0.087981 -0.045694 5 8 0 -3.245622 0.094196 -0.064940 6 6 0 -0.006448 -1.979335 -0.215117 7 8 0 0.018408 -3.151821 -0.260958 8 6 0 2.047768 0.048075 0.003979 9 8 0 3.220350 0.032137 0.013707 10 6 0 0.035948 2.122104 0.169650 11 8 0 0.085101 3.288440 0.287876 12 17 0 -1.195151 -1.259837 -3.593406 13 17 0 1.922636 0.150178 -3.573314 14 17 0 -0.852476 2.136336 -3.376050 15 17 0 -1.079171 -1.974626 3.261346 16 17 0 -1.200258 1.437316 3.541612 17 17 0 1.809929 -0.187079 3.612897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444421 0.000000 3 P 2.448621 4.892197 0.000000 4 C 2.059719 3.168357 3.170678 0.000000 5 O 3.233842 4.021349 4.017863 1.174132 0.000000 6 C 2.058829 3.203323 3.178428 2.927050 3.848939 7 O 3.231175 4.021464 4.068315 3.861485 4.607488 8 C 2.060208 3.226300 3.227207 4.119925 5.294039 9 O 3.232933 4.091546 4.087167 5.292643 6.466748 10 C 2.061194 3.196244 3.216575 2.937015 3.864731 11 O 3.234377 4.046700 4.082835 3.873737 4.628324 12 Cl 3.992530 6.208033 2.235544 3.895016 4.299756 13 Cl 4.047057 6.322820 2.246162 5.329391 6.246816 14 Cl 4.029973 6.271689 2.237270 4.095540 4.567377 15 Cl 4.010542 2.242187 6.235986 4.021928 4.476350 16 Cl 3.995366 2.242777 6.225969 3.930499 4.358291 17 Cl 4.072036 2.245715 6.360386 5.341134 6.258130 6 7 8 9 10 6 C 0.000000 7 O 1.173646 0.000000 8 C 2.894511 3.798398 0.000000 9 O 3.809279 4.523877 1.172731 0.000000 10 C 4.119665 5.291504 2.894211 3.812177 0.000000 11 O 5.292526 6.463949 3.799029 4.528627 1.173343 12 Cl 3.652879 4.019644 5.016805 5.846119 5.207083 13 Cl 4.419691 5.049850 3.580937 3.816375 4.632263 14 Cl 5.257946 6.198938 4.919028 5.701405 3.655336 15 Cl 3.638207 3.872608 4.947677 5.749795 5.252169 16 Cl 5.216484 6.083163 4.999451 5.827729 3.656128 17 Cl 4.600555 5.196730 3.624383 3.871888 4.509466 11 12 13 14 15 11 O 0.000000 12 Cl 6.114754 0.000000 13 Cl 5.304151 3.421863 0.000000 14 Cl 3.953574 3.420330 3.418331 0.000000 15 Cl 6.156047 6.892894 7.761328 7.810661 0.000000 16 Cl 3.957980 7.627788 7.876000 6.961582 3.425575 17 Cl 5.109797 7.881124 7.195004 7.831477 3.415525 16 17 16 Cl 0.000000 17 Cl 3.421253 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 0.002010 -0.031606 -0.024361 2 15 0 -2.442061 0.003043 -0.001730 3 15 0 2.450118 0.003482 0.011425 4 6 0 -0.001961 1.190873 1.633341 5 8 0 -0.000190 1.891187 2.575754 6 6 0 0.023531 1.612782 -1.263030 7 8 0 -0.029581 2.535499 -1.986366 8 6 0 0.008087 -1.250747 -1.685118 9 8 0 0.014955 -1.941759 -2.632617 10 6 0 -0.012283 -1.709727 1.172395 11 8 0 -0.030678 -2.677473 1.835616 12 17 0 3.432018 2.011718 -0.011393 13 17 0 3.578869 -0.982268 -1.661735 14 17 0 3.507933 -0.916076 1.755219 15 17 0 -3.456054 1.985067 -0.267819 16 17 0 -3.448565 -0.682098 1.881772 17 17 0 -3.610998 -1.198056 -1.496449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2989071 0.1331691 0.1331221 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 995.8273613009 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3166 LenP2D= 12253. 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=85557634. 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 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.575745061 A.U. after 21 cycles Convg = 0.2768D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3166 LenP2D= 12253. 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 0.000733733 0.000644701 -0.003886078 2 15 0.000650311 -0.000184028 0.000463085 3 15 0.002437928 0.000389112 0.001080967 4 6 -0.001384221 -0.000009087 -0.000057846 5 8 0.001396048 0.000101695 0.000155709 6 6 -0.000157676 -0.002274989 0.005318724 7 8 -0.000070338 0.001655647 -0.002672437 8 6 0.001263869 -0.000225583 -0.000097449 9 8 -0.001244790 0.000151684 0.000190802 10 6 -0.000420698 0.000948059 0.001948819 11 8 -0.000061002 -0.001242516 -0.000899084 12 17 -0.000626647 -0.000275296 -0.000668092 13 17 -0.000978085 -0.000059853 -0.000052859 14 17 -0.000543888 0.000186374 -0.000197979 15 17 -0.000236975 0.000536552 0.000006417 16 17 -0.000063561 -0.000508222 0.000023958 17 17 -0.000694008 0.000165750 -0.000656658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005318724 RMS 0.001295253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006063109 RMS 0.000940645 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -3.47D-04 DEPred=-6.73D-04 R= 5.15D-01 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.0360D+00 3.9033D-01 Trust test= 5.15D-01 RLast= 1.30D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.02473 0.03027 0.03103 Eigenvalues --- 0.03440 0.04421 0.04440 0.04440 0.04440 Eigenvalues --- 0.04441 0.04445 0.06317 0.06424 0.07108 Eigenvalues --- 0.07661 0.09928 0.10097 0.10190 0.10508 Eigenvalues --- 0.11244 0.11442 0.11456 0.11539 0.11709 Eigenvalues --- 0.13092 0.13724 0.13729 0.13825 0.14542 Eigenvalues --- 0.17986 0.18906 0.23983 0.24871 0.24993 Eigenvalues --- 0.24997 0.25000 0.25026 0.25236 0.26513 Eigenvalues --- 0.30060 1.08751 1.08837 1.08842 1.16180 RFO step: Lambda=-2.69102809D-04 EMin= 2.30030081D-03 Quartic linear search produced a step of -0.32420. Iteration 1 RMS(Cart)= 0.01526210 RMS(Int)= 0.00038654 Iteration 2 RMS(Cart)= 0.00038262 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61929 -0.00015 -0.00127 0.00152 0.00025 4.61954 R2 4.62722 -0.00014 0.00540 -0.00842 -0.00302 4.62420 R3 3.89231 -0.00001 -0.00114 0.00290 0.00176 3.89407 R4 3.89062 0.00036 -0.00202 0.00589 0.00387 3.89449 R5 3.89323 0.00002 -0.00198 0.00425 0.00227 3.89550 R6 3.89509 -0.00021 -0.00002 0.00005 0.00003 3.89512 R7 4.23712 -0.00033 0.00192 -0.00414 -0.00222 4.23490 R8 4.23823 -0.00032 0.00088 -0.00265 -0.00177 4.23646 R9 4.24379 -0.00094 0.00240 -0.00909 -0.00670 4.23709 R10 4.22457 0.00086 -0.00696 0.01674 0.00978 4.23434 R11 4.24463 -0.00082 -0.00219 -0.00129 -0.00348 4.24115 R12 4.22783 0.00044 -0.00181 0.00728 0.00547 4.23330 R13 2.21879 -0.00140 0.00065 -0.00167 -0.00102 2.21777 R14 2.21787 -0.00155 0.00071 -0.00184 -0.00113 2.21673 R15 2.21614 -0.00125 0.00083 -0.00182 -0.00100 2.21515 R16 2.21730 -0.00133 0.00047 -0.00141 -0.00094 2.21636 A1 1.55300 -0.00065 0.00082 -0.00408 -0.00327 1.54974 A2 1.57550 -0.00187 -0.00436 0.00406 -0.00032 1.57518 A3 1.58960 -0.00006 -0.00070 0.00203 0.00132 1.59092 A4 1.57003 -0.00158 -0.00557 0.00461 -0.00096 1.56907 A5 1.55246 -0.00003 0.00099 -0.00241 -0.00142 1.55103 A6 1.55769 0.00256 0.00363 0.00085 0.00447 1.56216 A7 1.58811 0.00074 -0.00111 0.00450 0.00339 1.59150 A8 1.58091 0.00090 0.00632 -0.00959 -0.00326 1.57765 A9 1.58098 -0.00005 0.00045 -0.00147 -0.00102 1.57997 A10 1.58671 -0.00030 0.00163 -0.00525 -0.00362 1.58309 A11 1.55841 0.00015 -0.00161 0.00417 0.00255 1.56097 A12 1.55708 0.00020 -0.00045 0.00255 0.00209 1.55917 A13 2.05285 0.00030 -0.00142 0.00165 0.00022 2.05307 A14 2.03998 0.00064 0.00016 0.00134 0.00150 2.04148 A15 2.10215 -0.00065 -0.00004 -0.00014 -0.00018 2.10197 A16 1.73833 -0.00067 0.00251 -0.00818 -0.00567 1.73266 A17 1.72986 0.00023 -0.00053 0.00364 0.00312 1.73299 A18 1.73349 0.00006 -0.00023 0.00055 0.00032 1.73381 A19 2.03964 0.00040 0.00545 -0.00454 0.00088 2.04052 A20 2.07744 0.00130 -0.00426 0.01199 0.00772 2.08516 A21 2.06942 -0.00039 -0.00039 -0.00410 -0.00444 2.06498 A22 1.73748 -0.00103 -0.00140 0.00017 -0.00129 1.73619 A23 1.74113 -0.00025 0.00187 -0.00890 -0.00701 1.73412 A24 1.73414 -0.00039 -0.00145 0.00416 0.00276 1.73689 A25 3.14500 -0.00027 -0.00423 0.00562 0.00138 3.14638 A26 3.19755 -0.00606 -0.03101 -0.02875 -0.05976 3.13779 A27 3.13867 0.00042 0.00610 -0.00621 -0.00011 3.13857 A28 3.13299 0.00171 0.01087 -0.00830 0.00257 3.13557 A29 3.14637 -0.00021 0.00003 -0.00337 -0.00334 3.14302 A30 3.11690 0.00011 -0.00084 0.00325 0.00241 3.11930 A31 3.14568 -0.00025 0.00027 -0.00437 -0.00411 3.14157 A32 3.11716 0.00003 -0.00556 0.00952 0.00396 3.12112 D1 1.07460 0.00002 0.00092 -0.00585 -0.00494 1.06966 D2 -0.99257 0.00016 -0.00155 0.00316 0.00161 -0.99096 D3 -3.09692 0.00004 -0.00133 0.00115 -0.00018 -3.09710 D4 -0.50630 0.00004 0.00040 -0.00429 -0.00391 -0.51021 D5 -2.57347 0.00017 -0.00207 0.00473 0.00263 -2.57084 D6 1.60536 0.00005 -0.00185 0.00271 0.00085 1.60621 D7 -2.06480 -0.00008 0.00209 -0.00855 -0.00646 -2.07127 D8 2.15121 0.00006 -0.00039 0.00047 0.00008 2.15129 D9 0.04686 -0.00006 -0.00016 -0.00154 -0.00170 0.04516 D10 2.66133 -0.00025 0.00263 -0.01118 -0.00854 2.65279 D11 0.59415 -0.00011 0.00016 -0.00216 -0.00199 0.59216 D12 -1.51020 -0.00023 0.00039 -0.00417 -0.00377 -1.51397 D13 0.11942 0.00008 0.00001 0.00304 0.00307 0.12249 D14 -1.97036 -0.00037 0.00139 -0.00671 -0.00533 -1.97569 D15 2.18888 -0.00058 0.00821 -0.02036 -0.01215 2.17673 D16 -1.93185 0.00051 -0.00322 0.01477 0.01157 -1.92029 D17 2.26155 0.00007 -0.00184 0.00502 0.00317 2.26472 D18 0.13761 -0.00015 0.00498 -0.00864 -0.00365 0.13396 D19 2.23602 0.00056 -0.00299 0.01367 0.01069 2.24671 D20 0.14624 0.00011 -0.00161 0.00392 0.00229 0.14853 D21 -1.97770 -0.00010 0.00521 -0.00973 -0.00453 -1.98223 D22 -0.95414 0.00007 -0.00101 0.00907 0.00806 -0.94608 D23 -3.04138 0.00002 -0.00014 0.00227 0.00213 -3.03926 D24 1.13123 -0.00028 0.00643 -0.01158 -0.00516 1.12607 D25 0.62709 -0.00003 -0.00063 0.00761 0.00697 0.63405 D26 -1.46016 -0.00008 0.00025 0.00081 0.00104 -1.45912 D27 2.71246 -0.00038 0.00681 -0.01304 -0.00624 2.70621 D28 2.18527 0.00015 -0.00218 0.01174 0.00957 2.19484 D29 0.09803 0.00010 -0.00130 0.00494 0.00364 0.10166 D30 -2.01255 -0.00020 0.00527 -0.00891 -0.00364 -2.01619 D31 -2.54066 0.00038 -0.00256 0.01417 0.01162 -2.52904 D32 1.65528 0.00033 -0.00168 0.00736 0.00569 1.66097 D33 -0.45530 0.00003 0.00489 -0.00648 -0.00159 -0.45688 Item Value Threshold Converged? Maximum Force 0.006063 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.101879 0.001800 NO RMS Displacement 0.015235 0.001200 NO Predicted change in Energy=-2.366188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.003968 0.065646 -0.016251 2 15 0 -0.088256 -0.146061 2.417659 3 15 0 -0.019563 0.267196 -2.454907 4 6 0 -2.064371 0.084204 -0.042406 5 8 0 -3.237742 0.093976 -0.063017 6 6 0 -0.001176 -1.986683 -0.203743 7 8 0 0.020532 -3.154251 -0.314870 8 6 0 2.057153 0.045545 0.011720 9 8 0 3.229240 0.034423 0.024092 10 6 0 0.037529 2.118249 0.167296 11 8 0 0.079349 3.284991 0.279237 12 17 0 -1.207398 -1.255757 -3.590899 13 17 0 1.915408 0.144878 -3.585346 14 17 0 -0.860605 2.135194 -3.361319 15 17 0 -1.091029 -1.960373 3.269043 16 17 0 -1.204174 1.442856 3.538335 17 17 0 1.803368 -0.179679 3.620972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444553 0.000000 3 P 2.447021 4.890542 0.000000 4 C 2.060653 3.163855 3.167789 0.000000 5 O 3.234236 4.016296 4.013455 1.173592 0.000000 6 C 2.060877 3.204250 3.185601 2.927692 3.850235 7 O 3.233807 4.065434 4.035798 3.861172 4.607684 8 C 2.061410 3.229247 3.232048 4.122062 5.295644 9 O 3.233611 4.094816 4.093207 5.294263 6.467843 10 C 2.061210 3.194848 3.210234 2.932456 3.857217 11 O 3.233951 4.046364 4.073378 3.865751 4.615496 12 Cl 3.996556 6.211817 2.240717 3.888663 4.288360 13 Cl 4.053237 6.335250 2.244319 5.328672 6.242143 14 Cl 4.025709 6.260770 2.240167 4.082988 4.549302 15 Cl 4.009939 2.241012 6.234879 4.011657 4.464454 16 Cl 3.996534 2.241840 6.221289 3.925250 4.350243 17 Cl 4.068912 2.242172 6.359174 5.333797 6.249757 6 7 8 9 10 6 C 0.000000 7 O 1.173045 0.000000 8 C 2.900533 3.806991 0.000000 9 O 3.817377 4.536336 1.172205 0.000000 10 C 4.121848 5.294527 2.898135 3.814428 0.000000 11 O 5.294365 6.466858 3.804903 4.533554 1.172846 12 Cl 3.669067 3.980509 5.032847 5.866556 5.201710 13 Cl 4.433068 5.017053 3.601229 3.842708 4.637127 14 Cl 5.262963 6.167291 4.925174 5.709736 3.641161 15 Cl 3.639879 3.937683 4.954282 5.759657 5.246868 16 Cl 5.216521 6.122131 5.002574 5.829987 3.655391 17 Cl 4.598922 5.245707 3.625167 3.875113 4.508497 11 12 13 14 15 11 O 0.000000 12 Cl 6.103446 0.000000 13 Cl 5.307205 3.422532 0.000000 14 Cl 3.931818 3.416361 3.423126 0.000000 15 Cl 6.150006 6.897016 7.775179 7.796696 0.000000 16 Cl 3.957602 7.622893 7.884375 6.942809 3.415741 17 Cl 5.113060 7.888837 7.214494 7.823540 3.416469 16 17 16 Cl 0.000000 17 Cl 3.418298 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 0.000362 0.047823 -0.001668 2 15 0 2.444433 -0.000434 -0.006980 3 15 0 -2.446082 -0.004261 0.008947 4 6 0 0.004370 -1.984664 0.337846 5 8 0 0.001022 -3.142419 0.529965 6 6 0 -0.019435 -0.273099 -2.037308 7 8 0 -0.035453 -0.435929 -3.198887 8 6 0 -0.001723 2.080831 -0.342671 9 8 0 -0.006456 3.236880 -0.536560 10 6 0 0.015525 0.412414 2.026985 11 8 0 0.031447 0.637871 3.177847 12 17 0 -3.435965 -1.445211 -1.392697 13 17 0 -3.592338 1.856032 -0.503279 14 17 0 -3.488571 -0.570191 1.909286 15 17 0 3.455978 -1.248465 -1.569456 16 17 0 3.448998 -0.824620 1.819879 17 17 0 3.617349 1.895851 -0.242997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2989223 0.1331450 0.1330770 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 995.6963486100 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12250. 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=85557634. 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 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.575998670 A.U. after 21 cycles Convg = 0.3754D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12250. 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 0.000297937 -0.000077767 -0.000079405 2 15 0.000245252 0.000044377 0.000223481 3 15 0.001184064 -0.000078046 0.000299960 4 6 -0.000164653 0.000103923 -0.000463046 5 8 0.000492376 0.000009598 0.000260646 6 6 0.000004389 -0.000359870 0.000009378 7 8 -0.000081547 0.000591747 0.000138085 8 6 -0.000197130 -0.000019531 -0.000430568 9 8 -0.000192996 0.000018398 0.000228350 10 6 -0.000289774 0.000070350 0.000496312 11 8 0.000011061 -0.000374080 -0.000325341 12 17 -0.000083749 0.000126857 -0.000095872 13 17 -0.000722791 0.000042532 0.000009526 14 17 -0.000119657 -0.000099160 0.000004687 15 17 -0.000163163 0.000079092 -0.000025690 16 17 -0.000075583 -0.000134368 0.000014877 17 17 -0.000144036 0.000055948 -0.000265377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184064 RMS 0.000293981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000917391 RMS 0.000254580 Search for a local minimum. Step number 7 out of a maximum of 91 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 4 5 6 7 DE= -2.54D-04 DEPred=-2.37D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 7.25D-02 DXNew= 2.0360D+00 2.1764D-01 Trust test= 1.07D+00 RLast= 7.25D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00240 0.02490 0.02618 0.03026 Eigenvalues --- 0.03453 0.04408 0.04440 0.04440 0.04441 Eigenvalues --- 0.04441 0.04599 0.06200 0.06425 0.07422 Eigenvalues --- 0.08626 0.09950 0.10123 0.10220 0.10485 Eigenvalues --- 0.10991 0.11286 0.11442 0.11459 0.11793 Eigenvalues --- 0.13142 0.13721 0.13727 0.13851 0.14848 Eigenvalues --- 0.17879 0.18924 0.23070 0.24852 0.24990 Eigenvalues --- 0.24998 0.25001 0.25186 0.25437 0.26459 Eigenvalues --- 0.29470 1.08765 1.08811 1.08841 1.15062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.44636273D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05959 -0.05959 Iteration 1 RMS(Cart)= 0.00743984 RMS(Int)= 0.00003193 Iteration 2 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.61954 -0.00005 0.00001 -0.00006 -0.00005 4.61949 R2 4.62420 -0.00022 -0.00018 -0.00264 -0.00282 4.62138 R3 3.89407 -0.00032 0.00011 -0.00181 -0.00170 3.89237 R4 3.89449 -0.00024 0.00023 -0.00092 -0.00069 3.89380 R5 3.89550 -0.00039 0.00014 -0.00224 -0.00210 3.89340 R6 3.89512 -0.00029 0.00000 -0.00199 -0.00199 3.89313 R7 4.23490 0.00000 -0.00013 0.00001 -0.00012 4.23478 R8 4.23646 -0.00005 -0.00011 -0.00030 -0.00041 4.23605 R9 4.23709 -0.00026 -0.00040 -0.00307 -0.00347 4.23362 R10 4.23434 0.00001 0.00058 0.00200 0.00258 4.23692 R11 4.24115 -0.00063 -0.00021 -0.00598 -0.00619 4.23496 R12 4.23330 -0.00004 0.00033 0.00087 0.00119 4.23450 R13 2.21777 -0.00050 -0.00006 -0.00058 -0.00064 2.21713 R14 2.21673 -0.00060 -0.00007 -0.00071 -0.00078 2.21596 R15 2.21515 -0.00019 -0.00006 -0.00028 -0.00034 2.21480 R16 2.21636 -0.00040 -0.00006 -0.00050 -0.00055 2.21581 A1 1.54974 0.00004 -0.00019 -0.00098 -0.00118 1.54856 A2 1.57518 -0.00025 -0.00002 0.00011 0.00008 1.57526 A3 1.59092 0.00023 0.00008 0.00184 0.00192 1.59284 A4 1.56907 -0.00016 -0.00006 -0.00023 -0.00029 1.56879 A5 1.55103 -0.00024 -0.00008 -0.00189 -0.00198 1.54906 A6 1.56216 0.00042 0.00027 0.00179 0.00205 1.56421 A7 1.59150 -0.00003 0.00020 0.00103 0.00123 1.59273 A8 1.57765 -0.00001 -0.00019 -0.00175 -0.00195 1.57570 A9 1.57997 -0.00001 -0.00006 -0.00066 -0.00072 1.57925 A10 1.58309 -0.00017 -0.00022 -0.00302 -0.00324 1.57985 A11 1.56097 0.00007 0.00015 0.00182 0.00197 1.56293 A12 1.55917 0.00011 0.00012 0.00186 0.00199 1.56115 A13 2.05307 -0.00004 0.00001 -0.00054 -0.00053 2.05255 A14 2.04148 0.00023 0.00009 0.00080 0.00088 2.04237 A15 2.10197 -0.00038 -0.00001 -0.00084 -0.00085 2.10112 A16 1.73266 -0.00016 -0.00034 -0.00278 -0.00311 1.72954 A17 1.73299 0.00028 0.00019 0.00237 0.00256 1.73554 A18 1.73381 0.00013 0.00002 0.00100 0.00102 1.73483 A19 2.04052 0.00009 0.00005 -0.00023 -0.00020 2.04032 A20 2.08516 0.00092 0.00046 0.00740 0.00786 2.09302 A21 2.06498 -0.00024 -0.00026 -0.00288 -0.00315 2.06183 A22 1.73619 -0.00057 -0.00008 -0.00107 -0.00116 1.73503 A23 1.73412 -0.00005 -0.00042 -0.00515 -0.00559 1.72854 A24 1.73689 -0.00036 0.00016 0.00051 0.00068 1.73757 A25 3.14638 -0.00055 0.00008 -0.01121 -0.01112 3.13526 A26 3.13779 0.00018 -0.00356 0.00500 0.00144 3.13923 A27 3.13857 0.00051 -0.00001 0.01027 0.01026 3.14883 A28 3.13557 0.00064 0.00015 0.00484 0.00499 3.14056 A29 3.14302 -0.00006 -0.00020 -0.00198 -0.00218 3.14084 A30 3.11930 0.00012 0.00014 0.00330 0.00345 3.12275 A31 3.14157 -0.00006 -0.00024 -0.00211 -0.00235 3.13922 A32 3.12112 -0.00003 0.00024 -0.00003 0.00021 3.12132 D1 1.06966 0.00002 -0.00029 -0.00197 -0.00226 1.06740 D2 -0.99096 0.00009 0.00010 0.00174 0.00183 -0.98913 D3 -3.09710 0.00003 -0.00001 0.00025 0.00024 -3.09685 D4 -0.51021 0.00003 -0.00023 -0.00130 -0.00154 -0.51175 D5 -2.57084 0.00009 0.00016 0.00240 0.00256 -2.56828 D6 1.60621 0.00004 0.00005 0.00092 0.00097 1.60718 D7 -2.07127 -0.00003 -0.00039 -0.00313 -0.00352 -2.07478 D8 2.15129 0.00003 0.00000 0.00058 0.00058 2.15187 D9 0.04516 -0.00002 -0.00010 -0.00091 -0.00101 0.04415 D10 2.65279 -0.00014 -0.00051 -0.00498 -0.00549 2.64730 D11 0.59216 -0.00008 -0.00012 -0.00128 -0.00140 0.59077 D12 -1.51397 -0.00013 -0.00022 -0.00276 -0.00299 -1.51696 D13 0.12249 0.00007 0.00018 0.00149 0.00167 0.12416 D14 -1.97569 -0.00012 -0.00032 -0.00472 -0.00504 -1.98073 D15 2.17673 -0.00021 -0.00072 -0.00979 -0.01050 2.16623 D16 -1.92029 0.00022 0.00069 0.00638 0.00707 -1.91321 D17 2.26472 0.00003 0.00019 0.00017 0.00035 2.26507 D18 0.13396 -0.00007 -0.00022 -0.00490 -0.00511 0.12885 D19 2.24671 0.00020 0.00064 0.00518 0.00582 2.25253 D20 0.14853 0.00001 0.00014 -0.00103 -0.00090 0.14763 D21 -1.98223 -0.00009 -0.00027 -0.00610 -0.00636 -1.98859 D22 -0.94608 0.00004 0.00048 0.00349 0.00397 -0.94212 D23 -3.03926 -0.00004 0.00013 -0.00147 -0.00134 -3.04060 D24 1.12607 -0.00015 -0.00031 -0.00661 -0.00692 1.11915 D25 0.63405 0.00003 0.00042 0.00281 0.00322 0.63728 D26 -1.45912 -0.00006 0.00006 -0.00215 -0.00208 -1.46120 D27 2.70621 -0.00017 -0.00037 -0.00729 -0.00766 2.69855 D28 2.19484 0.00010 0.00057 0.00466 0.00523 2.20006 D29 0.10166 0.00002 0.00022 -0.00030 -0.00008 0.10158 D30 -2.01619 -0.00010 -0.00022 -0.00544 -0.00566 -2.02185 D31 -2.52904 0.00022 0.00069 0.00649 0.00718 -2.52186 D32 1.66097 0.00013 0.00034 0.00153 0.00187 1.66284 D33 -0.45688 0.00002 -0.00009 -0.00361 -0.00371 -0.46059 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.025982 0.001800 NO RMS Displacement 0.007441 0.001200 NO Predicted change in Energy=-2.560283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.002212 0.063207 -0.017163 2 15 0 -0.088384 -0.146045 2.416706 3 15 0 -0.014733 0.267528 -2.454083 4 6 0 -2.057236 0.083522 -0.046075 5 8 0 -3.230396 0.095139 -0.055083 6 6 0 0.001991 -1.988923 -0.202841 7 8 0 0.018831 -3.156411 -0.311275 8 6 0 2.062210 0.044060 0.012254 9 8 0 3.233921 0.034542 0.037614 10 6 0 0.038552 2.114995 0.164752 11 8 0 0.077382 3.282169 0.270012 12 17 0 -1.211526 -1.249709 -3.591014 13 17 0 1.908146 0.150225 -3.599095 14 17 0 -0.869039 2.134384 -3.351964 15 17 0 -1.099171 -1.956685 3.266258 16 17 0 -1.208112 1.442018 3.534355 17 17 0 1.799647 -0.179658 3.622240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444527 0.000000 3 P 2.445529 4.888870 0.000000 4 C 2.059751 3.161387 3.162938 0.000000 5 O 3.232988 4.005015 4.015645 1.173252 0.000000 6 C 2.060513 3.204122 3.187466 2.925751 3.848827 7 O 3.233066 4.063948 4.039321 3.857143 4.603877 8 C 2.060297 3.231499 3.232096 4.120048 5.293281 9 O 3.232300 4.090281 4.100804 5.292045 6.465266 10 C 2.060157 3.193699 3.205349 2.926373 3.848918 11 O 3.232621 4.048262 4.064140 3.858477 4.604806 12 Cl 3.996163 6.210654 2.242083 3.880635 4.288037 13 Cl 4.058373 6.345374 2.241045 5.324721 6.242409 14 Cl 4.021163 6.251986 2.240798 4.067769 4.539157 15 Cl 4.009222 2.240947 6.232610 4.006480 4.447854 16 Cl 3.997410 2.241624 6.218116 3.922500 4.334487 17 Cl 4.066326 2.240336 6.357173 5.329291 6.236950 6 7 8 9 10 6 C 0.000000 7 O 1.172634 0.000000 8 C 2.902376 3.810916 0.000000 9 O 3.820681 4.543205 1.172024 0.000000 10 C 4.120510 5.292892 2.899520 3.815079 0.000000 11 O 5.292795 6.465032 3.806748 4.534846 1.172554 12 Cl 3.674068 3.988230 5.037333 5.880327 5.195162 13 Cl 4.443413 5.031214 3.616193 3.872560 4.639207 14 Cl 5.260924 6.166572 4.927437 5.721264 3.631995 15 Cl 3.639814 3.935481 4.958412 5.758889 5.243313 16 Cl 5.215587 6.118808 5.005446 5.825791 3.655311 17 Cl 4.597418 5.244512 3.626429 3.866854 4.507894 11 12 13 14 15 11 O 0.000000 12 Cl 6.091529 0.000000 13 Cl 5.303844 3.419391 0.000000 14 Cl 3.915588 3.409769 3.422093 0.000000 15 Cl 6.148769 6.894535 7.785634 7.784000 0.000000 16 Cl 3.961639 7.616843 7.890875 6.929338 3.411001 17 Cl 5.117409 7.889436 7.229680 7.817684 3.418727 16 17 16 Cl 0.000000 17 Cl 3.418212 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 0.000046 0.054234 0.000823 2 15 0 2.443986 0.001131 -0.006036 3 15 0 -2.444865 -0.000355 0.007141 4 6 0 0.001459 -2.002773 0.107088 5 8 0 0.009697 -3.174400 0.168271 6 6 0 -0.016864 -0.034684 -2.057701 7 8 0 -0.029535 -0.068377 -3.229782 8 6 0 -0.000969 2.111849 -0.104261 9 8 0 0.006940 3.282425 -0.161964 10 6 0 0.012674 0.179149 2.057151 11 8 0 0.021347 0.268379 3.226273 12 17 0 -3.435009 -1.280408 -1.544638 13 17 0 -3.606056 1.893973 -0.285159 14 17 0 -3.479332 -0.793281 1.829865 15 17 0 3.454566 -1.067675 -1.696665 16 17 0 3.444982 -1.030350 1.714118 17 17 0 3.618842 1.908627 -0.022648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992017 0.1332055 0.1330878 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 995.9714802818 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12251. 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=85557634. 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) = -623.576014570 A.U. after 16 cycles Convg = 0.6982D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12251. 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 -0.000071178 0.000013517 -0.001035150 2 15 -0.000022831 0.000003247 0.000046146 3 15 0.000220790 -0.000111422 -0.000063346 4 6 0.000102507 -0.000010149 0.000731691 5 8 -0.000134163 0.000022918 -0.000335519 6 6 0.000053854 0.000151339 0.000063242 7 8 -0.000025351 -0.000147286 0.000026139 8 6 -0.000384959 0.000002797 0.000701980 9 8 0.000322394 -0.000006808 -0.000341651 10 6 0.000039152 -0.000147062 0.000190679 11 8 -0.000042590 0.000189390 -0.000054797 12 17 0.000040874 0.000004417 0.000092143 13 17 -0.000128399 0.000036999 -0.000053334 14 17 0.000032135 0.000020642 0.000073680 15 17 -0.000047084 -0.000049479 -0.000019614 16 17 -0.000018599 0.000021817 -0.000007602 17 17 0.000063448 0.000005122 -0.000014687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035150 RMS 0.000237816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000769620 RMS 0.000172345 Search for a local minimum. Step number 8 out of a maximum of 91 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 4 5 6 7 8 DE= -1.59D-05 DEPred=-2.56D-05 R= 6.21D-01 SS= 1.41D+00 RLast= 3.39D-02 DXNew= 2.0360D+00 1.0170D-01 Trust test= 6.21D-01 RLast= 3.39D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00240 0.01900 0.02454 0.03017 Eigenvalues --- 0.03463 0.04408 0.04440 0.04440 0.04440 Eigenvalues --- 0.04465 0.05947 0.06417 0.07230 0.07411 Eigenvalues --- 0.08688 0.09876 0.10099 0.10220 0.10731 Eigenvalues --- 0.10994 0.11296 0.11444 0.11463 0.11931 Eigenvalues --- 0.13178 0.13713 0.13729 0.13901 0.15040 Eigenvalues --- 0.17870 0.18950 0.21491 0.24844 0.24993 Eigenvalues --- 0.24998 0.25140 0.25354 0.26415 0.27146 Eigenvalues --- 0.29275 1.08697 1.08767 1.08842 1.16472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.54272329D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78620 0.27651 -0.06271 Iteration 1 RMS(Cart)= 0.00411120 RMS(Int)= 0.00001495 Iteration 2 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.61949 0.00001 0.00003 0.00009 0.00012 4.61961 R2 4.62138 -0.00005 0.00041 -0.00228 -0.00187 4.61951 R3 3.89237 0.00003 0.00047 -0.00089 -0.00041 3.89196 R4 3.89380 -0.00001 0.00039 -0.00053 -0.00014 3.89366 R5 3.89340 -0.00006 0.00059 -0.00152 -0.00092 3.89247 R6 3.89313 0.00005 0.00043 -0.00091 -0.00048 3.89265 R7 4.23478 0.00005 -0.00011 0.00023 0.00012 4.23489 R8 4.23605 0.00002 -0.00002 -0.00004 -0.00007 4.23599 R9 4.23362 0.00005 0.00032 -0.00139 -0.00107 4.23255 R10 4.23692 -0.00007 0.00006 0.00088 0.00094 4.23787 R11 4.23496 -0.00009 0.00110 -0.00368 -0.00258 4.23238 R12 4.23450 -0.00002 0.00009 0.00010 0.00019 4.23468 R13 2.21713 0.00014 0.00007 -0.00025 -0.00017 2.21695 R14 2.21596 0.00014 0.00009 -0.00032 -0.00023 2.21573 R15 2.21480 0.00031 0.00001 0.00003 0.00004 2.21485 R16 2.21581 0.00018 0.00006 -0.00015 -0.00009 2.21572 A1 1.54856 -0.00039 0.00005 -0.00176 -0.00171 1.54685 A2 1.57526 -0.00026 -0.00004 -0.00076 -0.00080 1.57446 A3 1.59284 -0.00032 -0.00033 0.00001 -0.00032 1.59252 A4 1.56879 -0.00014 0.00000 -0.00014 -0.00014 1.56864 A5 1.54906 0.00041 0.00033 0.00015 0.00049 1.54954 A6 1.56421 0.00017 -0.00016 0.00125 0.00109 1.56530 A7 1.59273 0.00031 -0.00005 0.00160 0.00155 1.59428 A8 1.57570 0.00022 0.00021 -0.00041 -0.00020 1.57550 A9 1.57925 0.00002 0.00009 -0.00018 -0.00009 1.57916 A10 1.57985 -0.00003 0.00047 -0.00206 -0.00159 1.57826 A11 1.56293 0.00000 -0.00026 0.00117 0.00091 1.56384 A12 1.56115 0.00001 -0.00029 0.00107 0.00078 1.56193 A13 2.05255 -0.00007 0.00013 -0.00024 -0.00011 2.05243 A14 2.04237 -0.00002 -0.00009 0.00018 0.00008 2.04245 A15 2.10112 -0.00009 0.00017 -0.00078 -0.00061 2.10051 A16 1.72954 0.00005 0.00031 -0.00142 -0.00111 1.72843 A17 1.73554 0.00012 -0.00035 0.00156 0.00121 1.73676 A18 1.73483 0.00006 -0.00020 0.00084 0.00064 1.73548 A19 2.04032 -0.00019 0.00010 -0.00189 -0.00180 2.03852 A20 2.09302 0.00037 -0.00120 0.00574 0.00454 2.09756 A21 2.06183 -0.00022 0.00039 -0.00181 -0.00142 2.06041 A22 1.73503 -0.00008 0.00017 -0.00046 -0.00029 1.73474 A23 1.72854 0.00023 0.00075 -0.00225 -0.00150 1.72703 A24 1.73757 -0.00010 0.00003 -0.00013 -0.00010 1.73747 A25 3.13526 0.00074 0.00247 0.00679 0.00925 3.14451 A26 3.13923 0.00009 -0.00406 0.00470 0.00064 3.13987 A27 3.14883 -0.00077 -0.00220 -0.00787 -0.01007 3.13876 A28 3.14056 0.00016 -0.00091 0.00573 0.00482 3.14538 A29 3.14084 0.00001 0.00026 -0.00088 -0.00062 3.14022 A30 3.12275 0.00005 -0.00059 0.00267 0.00208 3.12483 A31 3.13922 0.00006 0.00025 -0.00018 0.00006 3.13928 A32 3.12132 0.00008 0.00020 0.00166 0.00187 3.12319 D1 1.06740 0.00001 0.00017 -0.00158 -0.00140 1.06599 D2 -0.98913 0.00002 -0.00029 0.00049 0.00019 -0.98894 D3 -3.09685 0.00003 -0.00006 -0.00021 -0.00028 -3.09713 D4 -0.51175 -0.00002 0.00008 -0.00141 -0.00132 -0.51308 D5 -2.56828 -0.00001 -0.00038 0.00066 0.00027 -2.56801 D6 1.60718 0.00000 -0.00015 -0.00004 -0.00020 1.60699 D7 -2.07478 -0.00001 0.00035 -0.00256 -0.00222 -2.07700 D8 2.15187 -0.00001 -0.00012 -0.00050 -0.00062 2.15126 D9 0.04415 0.00000 0.00011 -0.00120 -0.00109 0.04306 D10 2.64730 -0.00002 0.00064 -0.00363 -0.00299 2.64430 D11 0.59077 -0.00001 0.00017 -0.00157 -0.00139 0.58937 D12 -1.51696 0.00000 0.00040 -0.00227 -0.00186 -1.51882 D13 0.12416 0.00001 -0.00017 0.00029 0.00012 0.12429 D14 -1.98073 0.00002 0.00074 -0.00292 -0.00218 -1.98291 D15 2.16623 0.00000 0.00148 -0.00672 -0.00523 2.16100 D16 -1.91321 0.00001 -0.00079 0.00301 0.00222 -1.91099 D17 2.26507 0.00001 0.00012 -0.00020 -0.00007 2.26500 D18 0.12885 0.00000 0.00086 -0.00400 -0.00313 0.12572 D19 2.25253 -0.00001 -0.00057 0.00222 0.00164 2.25417 D20 0.14763 -0.00001 0.00034 -0.00099 -0.00065 0.14698 D21 -1.98859 -0.00003 0.00108 -0.00479 -0.00371 -1.99230 D22 -0.94212 0.00001 -0.00034 0.00193 0.00159 -0.94053 D23 -3.04060 -0.00004 0.00042 -0.00086 -0.00044 -3.04104 D24 1.11915 -0.00003 0.00116 -0.00449 -0.00333 1.11582 D25 0.63728 0.00003 -0.00025 0.00172 0.00147 0.63875 D26 -1.46120 -0.00002 0.00051 -0.00107 -0.00056 -1.46177 D27 2.69855 -0.00001 0.00125 -0.00470 -0.00345 2.69510 D28 2.20006 0.00003 -0.00052 0.00291 0.00240 2.20246 D29 0.10158 -0.00001 0.00024 0.00012 0.00036 0.10195 D30 -2.02185 -0.00001 0.00098 -0.00351 -0.00252 -2.02437 D31 -2.52186 0.00004 -0.00081 0.00398 0.00318 -2.51868 D32 1.66284 0.00000 -0.00004 0.00119 0.00114 1.66399 D33 -0.46059 0.00001 0.00069 -0.00244 -0.00174 -0.46233 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.016052 0.001800 NO RMS Displacement 0.004113 0.001200 NO Predicted change in Energy=-1.104673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.005015 0.062595 -0.016498 2 15 0 -0.088637 -0.146917 2.417297 3 15 0 -0.011857 0.267860 -2.452347 4 6 0 -2.054223 0.083666 -0.044387 5 8 0 -3.227148 0.097205 -0.063577 6 6 0 0.003738 -1.989583 -0.200793 7 8 0 0.018085 -3.157126 -0.307693 8 6 0 2.064478 0.044001 0.016203 9 8 0 3.236393 0.035741 0.031676 10 6 0 0.038904 2.114130 0.165865 11 8 0 0.074814 3.281822 0.265746 12 17 0 -1.213148 -1.248633 -3.586511 13 17 0 1.904769 0.152478 -3.605344 14 17 0 -0.872023 2.133801 -3.346771 15 17 0 -1.103885 -1.955904 3.265215 16 17 0 -1.209170 1.441265 3.533899 17 17 0 1.798193 -0.182046 3.623618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444591 0.000000 3 P 2.444541 4.887880 0.000000 4 C 2.059534 3.158573 3.162825 0.000000 5 O 3.232691 4.008065 4.009170 1.173161 0.000000 6 C 2.060437 3.202866 3.188383 2.925411 3.848654 7 O 3.232889 4.061812 4.041158 3.855713 4.602369 8 C 2.059807 3.230729 3.233423 4.119338 5.292495 9 O 3.231849 4.096386 4.095775 5.291380 6.464535 10 C 2.059902 3.193360 3.204111 2.923725 3.845481 11 O 3.232330 4.051190 4.059497 3.854501 4.599260 12 Cl 3.993524 6.206772 2.242582 3.876735 4.275341 13 Cl 4.061645 6.351024 2.239680 5.325295 6.235683 14 Cl 4.018682 6.248188 2.240897 4.062805 4.524787 15 Cl 4.009194 2.241010 6.231225 4.002056 4.450209 16 Cl 3.997536 2.241588 6.216557 3.919352 4.338268 17 Cl 4.065191 2.239770 6.355788 5.325971 6.239186 6 7 8 9 10 6 C 0.000000 7 O 1.172514 0.000000 8 C 2.903309 3.813115 0.000000 9 O 3.821785 4.546105 1.172046 0.000000 10 C 4.120210 5.292525 2.900135 3.815972 0.000000 11 O 5.292487 6.464681 3.808481 4.537336 1.172507 12 Cl 3.673269 3.988599 5.039175 5.877015 5.191929 13 Cl 4.448967 5.038606 3.626690 3.874889 4.642364 14 Cl 5.259889 6.166214 4.929493 5.717941 3.628882 15 Cl 3.638843 3.932865 4.959256 5.767186 5.241861 16 Cl 5.214383 6.116305 5.004328 5.831303 3.654324 17 Cl 4.594929 5.241668 3.624285 3.875293 4.508167 11 12 13 14 15 11 O 0.000000 12 Cl 6.084714 0.000000 13 Cl 5.303477 3.418314 0.000000 14 Cl 3.907010 3.408034 3.420976 0.000000 15 Cl 6.149790 6.889000 7.791139 7.778033 0.000000 16 Cl 3.964478 7.611557 7.894706 6.923647 3.409403 17 Cl 5.122863 7.886173 7.237482 7.815339 3.420099 16 17 16 Cl 0.000000 17 Cl 3.418687 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 0.000468 0.057145 0.002142 2 15 0 2.444422 0.001919 -0.005549 3 15 0 -2.443443 0.001801 0.006425 4 6 0 0.003383 -2.002050 0.039394 5 8 0 0.001624 -3.174994 0.061872 6 6 0 -0.014023 0.037079 -2.058147 7 8 0 -0.024546 0.040701 -3.230608 8 6 0 0.002140 2.116665 -0.032249 9 8 0 -0.000224 3.288577 -0.049763 10 6 0 0.012571 0.109782 2.061336 11 8 0 0.015296 0.156295 3.232916 12 17 0 -3.429696 -1.229587 -1.587365 13 17 0 -3.613060 1.898266 -0.220696 14 17 0 -3.474946 -0.858603 1.800116 15 17 0 3.454437 -1.013111 -1.729413 16 17 0 3.443846 -1.087873 1.679154 17 17 0 3.619657 1.908004 0.041707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992793 0.1332498 0.1331173 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 996.0928985519 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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=85557634. 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 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.576018547 A.U. after 14 cycles Convg = 0.8591D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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 -0.000116145 -0.000053851 0.000722293 2 15 -0.000105964 0.000006699 0.000045304 3 15 -0.000216341 -0.000147968 -0.000138902 4 6 0.000166783 0.000038999 -0.000478781 5 8 -0.000291092 -0.000018920 0.000192852 6 6 0.000007720 0.000312991 -0.000130023 7 8 0.000023823 -0.000354514 0.000035989 8 6 -0.000263318 0.000061790 -0.000486451 9 8 0.000341027 -0.000038793 0.000193946 10 6 0.000064081 -0.000099739 -0.000302873 11 8 -0.000011681 0.000249822 0.000197579 12 17 0.000091308 -0.000034345 0.000103747 13 17 0.000119918 0.000024077 -0.000074484 14 17 0.000065811 0.000084894 0.000073843 15 17 0.000010781 -0.000070979 -0.000013830 16 17 0.000008347 0.000063668 0.000002153 17 17 0.000104942 -0.000023830 0.000057638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722293 RMS 0.000198893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000441481 RMS 0.000147259 Search for a local minimum. Step number 9 out of a maximum of 91 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 4 5 6 7 8 9 DE= -3.98D-06 DEPred=-1.10D-05 R= 3.60D-01 Trust test= 3.60D-01 RLast= 2.05D-02 DXMaxT set to 1.21D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00240 0.02101 0.02446 0.03016 Eigenvalues --- 0.03467 0.04400 0.04440 0.04440 0.04446 Eigenvalues --- 0.04499 0.06033 0.06429 0.07367 0.08437 Eigenvalues --- 0.09608 0.09898 0.10113 0.10263 0.10748 Eigenvalues --- 0.11057 0.11293 0.11443 0.11469 0.11762 Eigenvalues --- 0.13210 0.13706 0.13728 0.13852 0.15441 Eigenvalues --- 0.17869 0.18940 0.20349 0.24849 0.24993 Eigenvalues --- 0.24999 0.25186 0.25297 0.26458 0.28180 Eigenvalues --- 0.32555 1.08684 1.08778 1.08846 1.17221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.32795978D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59000 0.35710 0.03528 0.01762 Iteration 1 RMS(Cart)= 0.00184043 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.61961 0.00009 -0.00005 0.00047 0.00042 4.62003 R2 4.61951 0.00003 0.00097 -0.00052 0.00045 4.61996 R3 3.89196 0.00013 0.00023 0.00037 0.00059 3.89255 R4 3.89366 0.00005 0.00003 0.00010 0.00013 3.89379 R5 3.89247 0.00007 0.00045 -0.00011 0.00034 3.89281 R6 3.89265 0.00014 0.00030 0.00045 0.00075 3.89340 R7 4.23489 0.00005 0.00000 0.00026 0.00026 4.23515 R8 4.23599 0.00004 0.00008 0.00014 0.00022 4.23621 R9 4.23255 0.00012 0.00074 0.00027 0.00101 4.23356 R10 4.23787 -0.00008 -0.00070 -0.00018 -0.00087 4.23699 R11 4.23238 0.00014 0.00145 -0.00017 0.00127 4.23365 R12 4.23468 0.00002 -0.00024 0.00006 -0.00018 4.23451 R13 2.21695 0.00029 0.00012 0.00010 0.00022 2.21717 R14 2.21573 0.00035 0.00015 0.00012 0.00027 2.21600 R15 2.21485 0.00034 0.00002 0.00021 0.00023 2.21508 R16 2.21572 0.00027 0.00008 0.00012 0.00020 2.21592 A1 1.54685 0.00038 0.00082 0.00019 0.00101 1.54786 A2 1.57446 0.00003 0.00033 -0.00065 -0.00032 1.57414 A3 1.59252 0.00032 0.00001 0.00027 0.00027 1.59279 A4 1.56864 0.00011 0.00009 0.00006 0.00015 1.56879 A5 1.54954 -0.00029 -0.00007 -0.00010 -0.00017 1.54937 A6 1.56530 -0.00017 -0.00063 0.00013 -0.00050 1.56479 A7 1.59428 -0.00041 -0.00076 -0.00035 -0.00111 1.59317 A8 1.57550 0.00003 0.00024 0.00045 0.00069 1.57619 A9 1.57916 0.00001 0.00009 0.00016 0.00025 1.57941 A10 1.57826 0.00002 0.00089 -0.00034 0.00055 1.57880 A11 1.56384 -0.00003 -0.00052 0.00007 -0.00045 1.56339 A12 1.56193 -0.00001 -0.00046 0.00011 -0.00035 1.56158 A13 2.05243 -0.00006 0.00007 -0.00020 -0.00013 2.05230 A14 2.04245 -0.00005 -0.00011 0.00004 -0.00006 2.04238 A15 2.10051 0.00001 0.00030 -0.00038 -0.00008 2.10042 A16 1.72843 0.00008 0.00072 0.00009 0.00081 1.72924 A17 1.73676 0.00004 -0.00069 0.00032 -0.00037 1.73639 A18 1.73548 0.00001 -0.00032 0.00028 -0.00005 1.73543 A19 2.03852 -0.00016 0.00073 -0.00089 -0.00015 2.03837 A20 2.09756 0.00009 -0.00241 0.00150 -0.00092 2.09665 A21 2.06041 -0.00019 0.00083 -0.00090 -0.00007 2.06034 A22 1.73474 0.00006 0.00020 -0.00005 0.00015 1.73490 A23 1.72703 0.00024 0.00104 0.00073 0.00177 1.72880 A24 1.73747 0.00003 -0.00004 -0.00034 -0.00038 1.73709 A25 3.14451 -0.00044 -0.00323 -0.00022 -0.00344 3.14107 A26 3.13987 0.00015 0.00071 -0.00004 0.00067 3.14055 A27 3.13876 0.00042 0.00359 -0.00033 0.00326 3.14202 A28 3.14538 -0.00039 -0.00229 -0.00106 -0.00335 3.14203 A29 3.14022 0.00001 0.00043 -0.00002 0.00041 3.14063 A30 3.12483 -0.00003 -0.00108 0.00032 -0.00075 3.12408 A31 3.13928 0.00003 0.00017 0.00068 0.00085 3.14013 A32 3.12319 0.00003 -0.00085 0.00120 0.00035 3.12355 D1 1.06599 0.00000 0.00078 -0.00102 -0.00024 1.06575 D2 -0.98894 -0.00002 -0.00020 -0.00101 -0.00122 -0.99015 D3 -3.09713 0.00000 0.00010 -0.00111 -0.00100 -3.09813 D4 -0.51308 -0.00002 0.00069 -0.00120 -0.00050 -0.51358 D5 -2.56801 -0.00003 -0.00029 -0.00119 -0.00148 -2.56949 D6 1.60699 -0.00001 0.00001 -0.00128 -0.00127 1.60572 D7 -2.07700 0.00001 0.00121 -0.00125 -0.00004 -2.07704 D8 2.15126 -0.00001 0.00022 -0.00124 -0.00102 2.15024 D9 0.04306 0.00001 0.00053 -0.00134 -0.00081 0.04226 D10 2.64430 0.00002 0.00167 -0.00137 0.00030 2.64461 D11 0.58937 0.00000 0.00068 -0.00135 -0.00067 0.58870 D12 -1.51882 0.00002 0.00099 -0.00145 -0.00046 -1.51928 D13 0.12429 -0.00001 -0.00019 -0.00105 -0.00124 0.12305 D14 -1.98291 0.00005 0.00125 -0.00123 0.00002 -1.98288 D15 2.16100 0.00008 0.00291 -0.00146 0.00146 2.16246 D16 -1.91099 -0.00007 -0.00149 -0.00107 -0.00256 -1.91355 D17 2.26500 0.00000 -0.00004 -0.00125 -0.00130 2.26370 D18 0.12572 0.00002 0.00162 -0.00148 0.00014 0.12586 D19 2.25417 -0.00009 -0.00117 -0.00141 -0.00257 2.25160 D20 0.14698 -0.00003 0.00028 -0.00159 -0.00131 0.14566 D21 -1.99230 0.00000 0.00194 -0.00181 0.00012 -1.99218 D22 -0.94053 -0.00001 -0.00100 -0.00001 -0.00101 -0.94154 D23 -3.04104 -0.00002 0.00022 -0.00046 -0.00025 -3.04129 D24 1.11582 0.00003 0.00182 -0.00051 0.00131 1.11713 D25 0.63875 0.00001 -0.00090 0.00015 -0.00075 0.63800 D26 -1.46177 -0.00001 0.00032 -0.00030 0.00002 -1.46175 D27 2.69510 0.00005 0.00193 -0.00036 0.00157 2.69667 D28 2.20246 -0.00002 -0.00143 0.00022 -0.00121 2.20126 D29 0.10195 -0.00003 -0.00021 -0.00023 -0.00044 0.10151 D30 -2.02437 0.00002 0.00140 -0.00028 0.00112 -2.02326 D31 -2.51868 -0.00003 -0.00189 0.00034 -0.00154 -2.52023 D32 1.66399 -0.00005 -0.00067 -0.00011 -0.00078 1.66321 D33 -0.46233 0.00001 0.00094 -0.00016 0.00078 -0.46156 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.007348 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-3.865832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.003676 0.063376 -0.016965 2 15 0 -0.088696 -0.146830 2.417044 3 15 0 -0.012456 0.267282 -2.453172 4 6 0 -2.055864 0.084179 -0.045872 5 8 0 -3.228966 0.096845 -0.061646 6 6 0 0.003278 -1.988882 -0.201146 7 8 0 0.018808 -3.156630 -0.307194 8 6 0 2.063347 0.044875 0.014091 9 8 0 3.235335 0.035595 0.032372 10 6 0 0.038337 2.115271 0.165697 11 8 0 0.074262 3.282717 0.269634 12 17 0 -1.211394 -1.251053 -3.586446 13 17 0 1.906215 0.151691 -3.604051 14 17 0 -0.870256 2.133691 -3.348658 15 17 0 -1.103643 -1.956240 3.264780 16 17 0 -1.207061 1.442257 3.534769 17 17 0 1.799376 -0.183788 3.622361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444815 0.000000 3 P 2.444778 4.888384 0.000000 4 C 2.059848 3.160549 3.162932 0.000000 5 O 3.233124 4.008064 4.011780 1.173276 0.000000 6 C 2.060506 3.202582 3.187811 2.926048 3.849301 7 O 3.233095 4.061026 4.040961 3.856864 4.603633 8 C 2.059988 3.231443 3.231997 4.119835 5.293110 9 O 3.232155 4.095012 4.096310 5.292001 6.465275 10 C 2.060301 3.194025 3.205639 2.925026 3.847206 11 O 3.232844 4.049656 4.063747 3.855857 4.601179 12 Cl 3.993158 6.206582 2.242120 3.877066 4.279210 13 Cl 4.061359 6.349990 2.240354 5.325718 6.238728 14 Cl 4.018723 6.249394 2.240804 4.063812 4.529537 15 Cl 4.009346 2.241147 6.231348 4.003804 4.449412 16 Cl 3.997751 2.241706 6.217965 3.922478 4.339636 17 Cl 4.065750 2.240306 6.355965 5.328284 6.239783 6 7 8 9 10 6 C 0.000000 7 O 1.172657 0.000000 8 C 2.902822 3.812216 0.000000 9 O 3.820894 4.544409 1.172168 0.000000 10 C 4.120664 5.293104 2.900033 3.816232 0.000000 11 O 5.293055 6.465369 3.808594 4.537894 1.172614 12 Cl 3.671523 3.987245 5.036589 5.875773 5.193510 13 Cl 4.447807 5.037515 3.623127 3.873450 4.642803 14 Cl 5.259801 6.166720 4.927196 5.717452 3.629955 15 Cl 3.638541 3.931899 4.959966 5.765639 5.242674 16 Cl 5.214853 6.116633 5.004340 5.829268 3.654396 17 Cl 4.593858 5.239238 3.625131 3.872741 4.509485 11 12 13 14 15 11 O 0.000000 12 Cl 6.089117 0.000000 13 Cl 5.307054 3.418697 0.000000 14 Cl 3.912086 3.410192 3.420869 0.000000 15 Cl 6.148580 6.888265 7.789958 7.779432 0.000000 16 Cl 3.961085 7.613518 7.894353 6.926261 3.410773 17 Cl 5.121860 7.884839 7.234984 7.816185 3.420083 16 17 16 Cl 0.000000 17 Cl 3.419117 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 0.000067 0.055646 0.003263 2 15 0 2.444275 0.001930 -0.005853 3 15 0 -2.444093 0.000817 0.006392 4 6 0 0.002164 -2.004021 0.030581 5 8 0 0.003979 -3.177180 0.047012 6 6 0 -0.014728 0.046048 -2.057167 7 8 0 -0.024640 0.056321 -3.229737 8 6 0 -0.000078 2.115483 -0.021585 9 8 0 0.000344 3.287581 -0.034430 10 6 0 0.012837 0.099476 2.063059 11 8 0 0.019855 0.140616 3.234930 12 17 0 -3.429570 -1.220856 -1.594687 13 17 0 -3.611810 1.900305 -0.211710 14 17 0 -3.476305 -0.865655 1.796633 15 17 0 3.453871 -1.004690 -1.735064 16 17 0 3.445133 -1.093424 1.674543 17 17 0 3.618501 1.909087 0.048127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991924 0.1332342 0.1331196 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 996.0138022159 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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=85557634. 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) = -623.576022916 A.U. after 13 cycles Convg = 0.4076D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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 -0.000002286 0.000013867 0.000020908 2 15 -0.000047423 0.000025098 0.000034596 3 15 -0.000011309 -0.000087738 -0.000067725 4 6 0.000040829 -0.000006577 -0.000002755 5 8 -0.000060659 0.000007140 -0.000008184 6 6 -0.000011594 0.000107843 -0.000000173 7 8 0.000014697 -0.000092532 0.000008536 8 6 -0.000084628 -0.000020358 -0.000031630 9 8 0.000086295 0.000005314 0.000002220 10 6 -0.000030289 -0.000017569 -0.000004676 11 8 0.000013801 0.000032004 0.000020663 12 17 0.000039712 -0.000007111 0.000037042 13 17 0.000005321 0.000016599 -0.000035795 14 17 0.000013498 0.000042258 0.000035181 15 17 0.000006905 -0.000013476 -0.000016423 16 17 0.000009862 0.000011732 0.000007082 17 17 0.000017269 -0.000016494 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107843 RMS 0.000037402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121507 RMS 0.000034462 Search for a local minimum. Step number 10 out of a maximum of 91 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 4 5 6 7 8 9 10 DE= -4.37D-06 DEPred=-3.87D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 9.57D-03 DXNew= 2.0360D+00 2.8699D-02 Trust test= 1.13D+00 RLast= 9.57D-03 DXMaxT set to 1.21D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00239 0.02368 0.02466 0.02994 Eigenvalues --- 0.03449 0.04416 0.04434 0.04440 0.04452 Eigenvalues --- 0.04592 0.06088 0.06440 0.07432 0.08755 Eigenvalues --- 0.09615 0.09794 0.10230 0.10326 0.10464 Eigenvalues --- 0.11034 0.11298 0.11448 0.11455 0.11821 Eigenvalues --- 0.13039 0.13634 0.13720 0.13770 0.15253 Eigenvalues --- 0.17335 0.18710 0.19047 0.24085 0.24908 Eigenvalues --- 0.24997 0.25005 0.25210 0.26139 0.27845 Eigenvalues --- 0.32632 1.08656 1.08756 1.08837 1.14681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.31523371D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40259 -0.25332 -0.13573 -0.01696 0.00342 Iteration 1 RMS(Cart)= 0.00180517 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62003 0.00003 0.00019 0.00021 0.00040 4.62043 R2 4.61996 0.00003 -0.00013 0.00040 0.00028 4.62024 R3 3.89255 0.00002 0.00015 0.00006 0.00021 3.89276 R4 3.89379 -0.00002 0.00001 -0.00019 -0.00018 3.89361 R5 3.89281 0.00000 -0.00004 -0.00003 -0.00006 3.89275 R6 3.89340 0.00002 0.00020 -0.00001 0.00019 3.89360 R7 4.23515 0.00000 0.00013 -0.00009 0.00004 4.23519 R8 4.23621 0.00001 0.00008 0.00000 0.00009 4.23630 R9 4.23356 0.00002 0.00022 -0.00007 0.00015 4.23372 R10 4.23699 -0.00003 -0.00021 -0.00016 -0.00037 4.23663 R11 4.23365 0.00002 0.00006 0.00012 0.00018 4.23383 R12 4.23451 0.00002 -0.00005 0.00034 0.00029 4.23480 R13 2.21717 0.00006 0.00006 0.00001 0.00007 2.21724 R14 2.21600 0.00009 0.00007 0.00004 0.00011 2.21611 R15 2.21508 0.00009 0.00010 0.00003 0.00012 2.21520 R16 2.21592 0.00003 0.00006 -0.00003 0.00004 2.21596 A1 1.54786 0.00003 0.00015 0.00009 0.00023 1.54809 A2 1.57414 -0.00005 -0.00024 -0.00027 -0.00052 1.57363 A3 1.59279 0.00005 0.00008 0.00023 0.00031 1.59310 A4 1.56879 -0.00003 0.00004 -0.00018 -0.00015 1.56865 A5 1.54937 -0.00002 -0.00002 -0.00010 -0.00012 1.54925 A6 1.56479 0.00001 -0.00003 0.00015 0.00012 1.56492 A7 1.59317 -0.00006 -0.00021 -0.00022 -0.00043 1.59274 A8 1.57619 0.00007 0.00023 0.00030 0.00053 1.57672 A9 1.57941 0.00000 0.00008 -0.00001 0.00007 1.57948 A10 1.57880 0.00000 -0.00005 -0.00009 -0.00014 1.57866 A11 1.56339 -0.00001 -0.00003 -0.00010 -0.00013 1.56326 A12 1.56158 0.00001 0.00000 0.00020 0.00020 1.56178 A13 2.05230 -0.00004 -0.00008 -0.00034 -0.00042 2.05189 A14 2.04238 0.00002 -0.00001 0.00043 0.00043 2.04281 A15 2.10042 -0.00001 -0.00014 -0.00016 -0.00029 2.10013 A16 1.72924 0.00002 0.00014 0.00014 0.00028 1.72952 A17 1.73639 0.00003 0.00006 -0.00010 -0.00004 1.73635 A18 1.73543 -0.00001 0.00009 0.00005 0.00014 1.73557 A19 2.03837 -0.00005 -0.00033 0.00024 -0.00009 2.03828 A20 2.09665 0.00011 0.00039 0.00043 0.00082 2.09747 A21 2.06034 -0.00012 -0.00027 -0.00080 -0.00107 2.05927 A22 1.73490 -0.00002 0.00001 -0.00012 -0.00011 1.73479 A23 1.72880 0.00011 0.00044 0.00037 0.00081 1.72961 A24 1.73709 0.00000 -0.00017 -0.00009 -0.00026 1.73683 A25 3.14107 0.00002 -0.00016 0.00052 0.00035 3.14142 A26 3.14055 0.00004 0.00059 0.00016 0.00075 3.14130 A27 3.14202 0.00000 -0.00005 0.00015 0.00010 3.14212 A28 3.14203 -0.00004 -0.00057 -0.00002 -0.00059 3.14144 A29 3.14063 -0.00001 0.00006 -0.00041 -0.00036 3.14027 A30 3.12408 -0.00002 0.00005 -0.00070 -0.00066 3.12342 A31 3.14013 -0.00001 0.00033 -0.00058 -0.00025 3.13989 A32 3.12355 -0.00002 0.00041 -0.00095 -0.00054 3.12300 D1 1.06575 0.00001 -0.00032 -0.00117 -0.00149 1.06426 D2 -0.99015 -0.00001 -0.00044 -0.00146 -0.00190 -0.99205 D3 -3.09813 0.00000 -0.00044 -0.00181 -0.00226 -3.10039 D4 -0.51358 0.00000 -0.00041 -0.00116 -0.00157 -0.51515 D5 -2.56949 -0.00001 -0.00053 -0.00145 -0.00198 -2.57146 D6 1.60572 -0.00001 -0.00053 -0.00181 -0.00234 1.60338 D7 -2.07704 0.00001 -0.00037 -0.00106 -0.00143 -2.07847 D8 2.15024 0.00000 -0.00050 -0.00134 -0.00184 2.14840 D9 0.04226 0.00000 -0.00050 -0.00170 -0.00220 0.04006 D10 2.64461 0.00000 -0.00037 -0.00126 -0.00163 2.64298 D11 0.58870 -0.00001 -0.00049 -0.00154 -0.00203 0.58667 D12 -1.51928 -0.00001 -0.00049 -0.00190 -0.00239 -1.52167 D13 0.12305 0.00000 -0.00047 -0.00193 -0.00240 0.12065 D14 -1.98288 0.00001 -0.00036 -0.00237 -0.00273 -1.98561 D15 2.16246 0.00002 -0.00029 -0.00186 -0.00216 2.16030 D16 -1.91355 -0.00001 -0.00064 -0.00220 -0.00285 -1.91640 D17 2.26370 0.00000 -0.00054 -0.00264 -0.00318 2.26052 D18 0.12586 0.00000 -0.00047 -0.00214 -0.00261 0.12325 D19 2.25160 -0.00003 -0.00075 -0.00266 -0.00341 2.24819 D20 0.14566 -0.00002 -0.00065 -0.00310 -0.00374 0.14192 D21 -1.99218 -0.00001 -0.00058 -0.00260 -0.00317 -1.99535 D22 -0.94154 0.00000 -0.00014 -0.00078 -0.00093 -0.94246 D23 -3.04129 -0.00001 -0.00019 -0.00125 -0.00144 -3.04272 D24 1.11713 0.00001 -0.00005 -0.00073 -0.00078 1.11636 D25 0.63800 0.00000 -0.00006 -0.00080 -0.00086 0.63714 D26 -1.46175 -0.00001 -0.00011 -0.00126 -0.00137 -1.46312 D27 2.69667 0.00001 0.00004 -0.00075 -0.00071 2.69596 D28 2.20126 -0.00001 -0.00009 -0.00090 -0.00098 2.20027 D29 0.10151 -0.00002 -0.00014 -0.00136 -0.00150 0.10001 D30 -2.02326 0.00000 0.00001 -0.00084 -0.00083 -2.02409 D31 -2.52023 0.00000 -0.00009 -0.00068 -0.00078 -2.52100 D32 1.66321 -0.00001 -0.00014 -0.00115 -0.00129 1.66192 D33 -0.46156 0.00001 0.00001 -0.00063 -0.00062 -0.46218 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007604 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-4.133574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.003552 0.063616 -0.017085 2 15 0 -0.088970 -0.146690 2.417123 3 15 0 -0.012160 0.266642 -2.453513 4 6 0 -2.056094 0.084289 -0.046606 5 8 0 -3.229218 0.097239 -0.063117 6 6 0 0.003465 -1.988635 -0.200253 7 8 0 0.019760 -3.156563 -0.304854 8 6 0 2.063198 0.045218 0.013461 9 8 0 3.235256 0.036205 0.031582 10 6 0 0.037738 2.115588 0.165940 11 8 0 0.073862 3.282968 0.270779 12 17 0 -1.209254 -1.253245 -3.586272 13 17 0 1.906175 0.153745 -3.605402 14 17 0 -0.871843 2.132971 -3.347745 15 17 0 -1.106588 -1.955073 3.263907 16 17 0 -1.204176 1.443891 3.535970 17 17 0 1.799594 -0.187812 3.621683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445027 0.000000 3 P 2.444923 4.888746 0.000000 4 C 2.059961 3.161153 3.162929 0.000000 5 O 3.233273 4.009021 4.011502 1.173312 0.000000 6 C 2.060409 3.201869 3.188055 2.926158 3.849665 7 O 3.233052 4.059596 4.041793 3.857328 4.604512 8 C 2.059955 3.232066 3.231424 4.119915 5.293226 9 O 3.232187 4.095698 4.095670 5.292146 6.465456 10 C 2.060402 3.194023 3.206653 2.924976 3.846973 11 O 3.232961 4.049181 4.065389 3.856034 4.601162 12 Cl 3.993009 6.206469 2.241926 3.877547 4.279800 13 Cl 4.062527 6.351510 2.240448 5.326296 6.238849 14 Cl 4.017692 6.248476 2.240957 4.061659 4.526611 15 Cl 4.009042 2.241168 6.230785 4.002506 4.448217 16 Cl 3.998495 2.241751 6.219383 3.925446 4.343695 17 Cl 4.065662 2.240386 6.355862 5.328857 6.240830 6 7 8 9 10 6 C 0.000000 7 O 1.172716 0.000000 8 C 2.902538 3.811609 0.000000 9 O 3.820759 4.543828 1.172233 0.000000 10 C 4.120670 5.293161 2.900374 3.816544 0.000000 11 O 5.293073 6.465434 3.808766 4.537962 1.172635 12 Cl 3.671051 3.987581 5.035179 5.874115 5.194528 13 Cl 4.450296 5.040865 3.623893 3.874006 4.643588 14 Cl 5.259326 6.167116 4.926549 5.717040 3.629548 15 Cl 3.637822 3.930431 4.961260 5.767558 5.241866 16 Cl 5.215361 6.116708 5.004008 5.828454 3.653852 17 Cl 4.590886 5.234403 3.625335 3.873000 4.511314 11 12 13 14 15 11 O 0.000000 12 Cl 6.091015 0.000000 13 Cl 5.307937 3.418463 0.000000 14 Cl 3.912872 3.411334 3.420688 0.000000 15 Cl 6.147304 6.886804 7.791743 7.776963 0.000000 16 Cl 3.959426 7.615832 7.895439 6.926096 3.411230 17 Cl 5.123771 7.883079 7.235936 7.816363 3.420103 16 17 16 Cl 0.000000 17 Cl 3.419421 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 -0.000033 0.055404 0.004899 2 15 0 2.444389 0.002034 -0.005668 3 15 0 -2.444344 0.000695 0.005900 4 6 0 0.001679 -2.004435 -0.017435 5 8 0 0.002860 -3.177690 -0.028959 6 6 0 -0.013894 0.095613 -2.055071 7 8 0 -0.022402 0.134829 -3.227100 8 6 0 -0.000911 2.115211 0.029583 9 8 0 -0.000794 3.287340 0.045143 10 6 0 0.013164 0.049288 2.065250 11 8 0 0.021119 0.062488 3.237783 12 17 0 -3.429135 -1.180397 -1.625492 13 17 0 -3.613487 1.904344 -0.163892 14 17 0 -3.475118 -0.910490 1.774837 15 17 0 3.453041 -0.965368 -1.757692 16 17 0 3.446362 -1.130110 1.649551 17 17 0 3.617998 1.908037 0.089857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991684 0.1332254 0.1331199 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 995.9911944501 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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=85557634. 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) = -623.576023427 A.U. after 14 cycles Convg = 0.3027D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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 -0.000056221 -0.000027526 -0.000013151 2 15 -0.000018629 0.000027111 -0.000001270 3 15 0.000002221 -0.000011967 -0.000021404 4 6 -0.000004444 0.000024489 0.000002147 5 8 0.000013476 -0.000008323 -0.000002152 6 6 0.000034449 -0.000003326 0.000022690 7 8 -0.000011192 0.000005674 -0.000009432 8 6 0.000026091 0.000014784 0.000025260 9 8 -0.000029784 -0.000006397 -0.000015801 10 6 0.000031833 0.000006738 0.000001910 11 8 -0.000010405 -0.000015975 -0.000001276 12 17 0.000016427 0.000001277 0.000011062 13 17 -0.000005038 0.000012024 -0.000007317 14 17 -0.000001092 -0.000001460 0.000013531 15 17 0.000002011 0.000005334 -0.000008050 16 17 0.000014631 -0.000008302 0.000005853 17 17 -0.000004333 -0.000014155 -0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056221 RMS 0.000016690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035734 RMS 0.000012567 Search for a local minimum. Step number 11 out of a maximum of 91 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 4 5 6 7 8 9 10 11 DE= -5.11D-07 DEPred=-4.13D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.20D-02 DXMaxT set to 1.21D+00 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00240 0.02362 0.02421 0.02876 Eigenvalues --- 0.03408 0.04422 0.04434 0.04445 0.04497 Eigenvalues --- 0.04913 0.06167 0.06541 0.07466 0.08843 Eigenvalues --- 0.09555 0.09929 0.10086 0.10294 0.10719 Eigenvalues --- 0.11117 0.11308 0.11452 0.11460 0.11866 Eigenvalues --- 0.13195 0.13704 0.13751 0.13916 0.15829 Eigenvalues --- 0.16490 0.18106 0.19131 0.24199 0.24915 Eigenvalues --- 0.24997 0.25174 0.25706 0.26027 0.28014 Eigenvalues --- 0.32530 1.08707 1.08784 1.08842 1.19013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.91273445D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29266 0.06550 -0.19904 -0.13448 -0.02465 Iteration 1 RMS(Cart)= 0.00297137 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62043 -0.00001 0.00029 0.00002 0.00031 4.62074 R2 4.62024 0.00000 -0.00013 0.00021 0.00008 4.62032 R3 3.89276 -0.00001 0.00017 -0.00003 0.00014 3.89290 R4 3.89361 0.00000 -0.00005 -0.00009 -0.00013 3.89348 R5 3.89275 0.00000 -0.00010 0.00000 -0.00010 3.89265 R6 3.89360 -0.00001 0.00020 -0.00007 0.00013 3.89372 R7 4.23519 -0.00001 0.00012 -0.00017 -0.00005 4.23515 R8 4.23630 -0.00001 0.00008 -0.00013 -0.00005 4.23625 R9 4.23372 0.00000 0.00015 -0.00016 -0.00001 4.23371 R10 4.23663 -0.00001 -0.00021 -0.00014 -0.00035 4.23628 R11 4.23383 0.00000 -0.00006 0.00003 -0.00002 4.23381 R12 4.23480 -0.00001 0.00008 0.00016 0.00024 4.23503 R13 2.21724 -0.00001 0.00005 -0.00002 0.00003 2.21727 R14 2.21611 0.00000 0.00007 0.00000 0.00008 2.21619 R15 2.21520 -0.00003 0.00012 -0.00004 0.00008 2.21528 R16 2.21596 -0.00002 0.00006 -0.00004 0.00001 2.21597 A1 1.54809 0.00000 0.00013 0.00007 0.00020 1.54829 A2 1.57363 -0.00002 -0.00039 -0.00011 -0.00050 1.57313 A3 1.59310 0.00000 0.00018 0.00018 0.00036 1.59346 A4 1.56865 0.00000 -0.00002 -0.00005 -0.00007 1.56858 A5 1.54925 -0.00001 -0.00007 -0.00014 -0.00021 1.54905 A6 1.56492 0.00002 0.00008 0.00016 0.00024 1.56515 A7 1.59274 0.00000 -0.00025 -0.00011 -0.00035 1.59239 A8 1.57672 0.00000 0.00032 0.00001 0.00034 1.57706 A9 1.57948 0.00001 0.00008 0.00023 0.00030 1.57978 A10 1.57866 0.00000 -0.00018 0.00000 -0.00017 1.57849 A11 1.56326 -0.00001 -0.00001 -0.00013 -0.00014 1.56312 A12 1.56178 -0.00001 0.00011 -0.00010 0.00001 1.56179 A13 2.05189 -0.00002 -0.00020 -0.00032 -0.00052 2.05136 A14 2.04281 0.00003 0.00014 0.00050 0.00064 2.04345 A15 2.10013 0.00000 -0.00023 -0.00010 -0.00033 2.09980 A16 1.72952 -0.00001 0.00012 0.00005 0.00016 1.72968 A17 1.73635 0.00001 0.00011 -0.00016 -0.00004 1.73631 A18 1.73557 -0.00002 0.00015 0.00002 0.00017 1.73575 A19 2.03828 -0.00001 -0.00037 0.00017 -0.00020 2.03808 A20 2.09747 0.00004 0.00083 0.00038 0.00120 2.09867 A21 2.05927 -0.00003 -0.00064 -0.00065 -0.00130 2.05797 A22 1.73479 -0.00001 -0.00005 -0.00005 -0.00010 1.73469 A23 1.72961 0.00003 0.00049 0.00021 0.00070 1.73031 A24 1.73683 0.00000 -0.00021 -0.00003 -0.00024 1.73659 A25 3.14142 0.00000 0.00007 -0.00013 -0.00006 3.14136 A26 3.14130 -0.00002 0.00060 -0.00024 0.00036 3.14165 A27 3.14212 -0.00003 -0.00015 -0.00039 -0.00055 3.14157 A28 3.14144 0.00000 -0.00048 -0.00001 -0.00050 3.14094 A29 3.14027 0.00002 -0.00011 0.00020 0.00009 3.14037 A30 3.12342 0.00002 -0.00005 0.00017 0.00012 3.12355 A31 3.13989 0.00001 0.00018 0.00003 0.00021 3.14009 A32 3.12300 0.00002 0.00027 0.00007 0.00034 3.12334 D1 1.06426 0.00001 -0.00080 -0.00166 -0.00246 1.06181 D2 -0.99205 0.00000 -0.00091 -0.00188 -0.00279 -0.99484 D3 -3.10039 0.00000 -0.00106 -0.00231 -0.00337 -3.10376 D4 -0.51515 -0.00001 -0.00089 -0.00188 -0.00277 -0.51792 D5 -2.57146 -0.00001 -0.00100 -0.00210 -0.00311 -2.57457 D6 1.60338 -0.00002 -0.00115 -0.00254 -0.00368 1.59970 D7 -2.07847 0.00000 -0.00087 -0.00175 -0.00263 -2.08110 D8 2.14840 -0.00001 -0.00099 -0.00197 -0.00296 2.14544 D9 0.04006 -0.00001 -0.00113 -0.00240 -0.00353 0.03653 D10 2.64298 0.00001 -0.00098 -0.00165 -0.00263 2.64035 D11 0.58667 0.00000 -0.00109 -0.00187 -0.00296 0.58370 D12 -1.52167 0.00000 -0.00124 -0.00230 -0.00354 -1.52521 D13 0.12065 0.00000 -0.00108 -0.00361 -0.00470 0.11596 D14 -1.98561 0.00000 -0.00126 -0.00413 -0.00539 -1.99101 D15 2.16030 0.00000 -0.00120 -0.00374 -0.00494 2.15536 D16 -1.91640 0.00000 -0.00122 -0.00380 -0.00502 -1.92142 D17 2.26052 -0.00001 -0.00140 -0.00432 -0.00572 2.25481 D18 0.12325 0.00000 -0.00134 -0.00392 -0.00526 0.11799 D19 2.24819 -0.00001 -0.00151 -0.00428 -0.00580 2.24239 D20 0.14192 -0.00001 -0.00169 -0.00480 -0.00649 0.13543 D21 -1.99535 -0.00001 -0.00163 -0.00441 -0.00604 -2.00139 D22 -0.94246 -0.00001 -0.00028 -0.00199 -0.00227 -0.94474 D23 -3.04272 -0.00001 -0.00061 -0.00244 -0.00305 -3.04577 D24 1.11636 -0.00001 -0.00046 -0.00210 -0.00255 1.11380 D25 0.63714 0.00001 -0.00021 -0.00177 -0.00198 0.63517 D26 -1.46312 0.00000 -0.00054 -0.00221 -0.00275 -1.46587 D27 2.69596 0.00001 -0.00038 -0.00187 -0.00225 2.69371 D28 2.20027 0.00000 -0.00021 -0.00189 -0.00210 2.19817 D29 0.10001 0.00000 -0.00054 -0.00234 -0.00288 0.09713 D30 -2.02409 0.00000 -0.00039 -0.00200 -0.00238 -2.02648 D31 -2.52100 -0.00001 -0.00010 -0.00199 -0.00209 -2.52310 D32 1.66192 -0.00001 -0.00043 -0.00244 -0.00287 1.65906 D33 -0.46218 -0.00001 -0.00027 -0.00210 -0.00237 -0.46455 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011869 0.001800 NO RMS Displacement 0.002972 0.001200 NO Predicted change in Energy=-4.004753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.003627 0.063758 -0.017139 2 15 0 -0.089403 -0.146420 2.417225 3 15 0 -0.011611 0.265981 -2.453680 4 6 0 -2.056079 0.084681 -0.047475 5 8 0 -3.229214 0.097684 -0.064381 6 6 0 0.003972 -1.988526 -0.199142 7 8 0 0.020397 -3.156589 -0.302665 8 6 0 2.063228 0.045556 0.013100 9 8 0 3.235340 0.036523 0.030392 10 6 0 0.037633 2.115798 0.165914 11 8 0 0.073336 3.283145 0.271343 12 17 0 -1.205016 -1.256913 -3.585929 13 17 0 1.906176 0.158682 -3.606991 14 17 0 -0.876102 2.131043 -3.346233 15 17 0 -1.111837 -1.952592 3.262859 16 17 0 -1.199659 1.446637 3.537417 17 17 0 1.799511 -0.194093 3.620983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445191 0.000000 3 P 2.444966 4.888951 0.000000 4 C 2.060036 3.161640 3.162680 0.000000 5 O 3.233364 4.009535 4.011240 1.173329 0.000000 6 C 2.060338 3.201164 3.188415 2.926602 3.850185 7 O 3.233023 4.058445 4.042509 3.857810 4.605110 8 C 2.059903 3.232722 3.230874 4.119938 5.293265 9 O 3.232177 4.096871 4.094625 5.292210 6.465538 10 C 2.060469 3.194084 3.207261 2.924825 3.846831 11 O 3.233038 4.048853 4.066478 3.855674 4.600729 12 Cl 3.992650 6.206098 2.241743 3.878768 4.281776 13 Cl 4.063956 6.353472 2.240434 5.326828 6.239073 14 Cl 4.016274 6.246854 2.241083 4.057308 4.521309 15 Cl 4.008530 2.241144 6.229878 4.000048 4.444935 16 Cl 3.999390 2.241724 6.220824 3.929355 4.348761 17 Cl 4.065417 2.240380 6.355577 5.329247 6.241404 6 7 8 9 10 6 C 0.000000 7 O 1.172756 0.000000 8 C 2.902252 3.811377 0.000000 9 O 3.820372 4.543429 1.172274 0.000000 10 C 4.120665 5.293196 2.900395 3.816685 0.000000 11 O 5.293079 6.465482 3.808982 4.538379 1.172642 12 Cl 3.669773 3.986255 5.032976 5.870904 5.195737 13 Cl 4.454472 5.046360 3.625261 3.874552 4.642906 14 Cl 5.258285 6.166528 4.926869 5.717741 3.629093 15 Cl 3.637550 3.929952 4.963322 5.770906 5.240625 16 Cl 5.216411 6.117553 5.003026 5.827251 3.653177 17 Cl 4.586644 5.228446 3.625437 3.873903 4.514124 11 12 13 14 15 11 O 0.000000 12 Cl 6.093017 0.000000 13 Cl 5.306887 3.418168 0.000000 14 Cl 3.913518 3.412314 3.420421 0.000000 15 Cl 6.145466 6.884660 7.794916 7.772499 0.000000 16 Cl 3.957337 7.619139 7.896050 6.925152 3.411430 17 Cl 5.127471 7.880124 7.237364 7.817113 3.420018 16 17 16 Cl 0.000000 17 Cl 3.419649 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 0.000105 0.055293 -0.006972 2 15 0 -2.444479 0.002235 0.005326 3 15 0 2.444461 0.000658 -0.005400 4 6 0 -0.001143 -2.002709 0.084545 5 8 0 -0.002134 -3.174928 0.135559 6 6 0 0.012873 0.165300 2.050388 7 8 0 0.020338 0.244116 3.220470 8 6 0 0.001672 2.113040 -0.101182 9 8 0 0.002589 3.284025 -0.156124 10 6 0 -0.013175 -0.020392 -2.066008 11 8 0 -0.021757 -0.047100 -3.238314 12 17 0 3.428390 -1.121144 1.667578 13 17 0 3.615817 1.907867 0.094735 14 17 0 3.473167 -0.974484 -1.741289 15 17 0 -3.452005 -0.910373 1.787112 16 17 0 -3.447757 -1.180010 -1.613642 17 17 0 -3.617483 1.904847 -0.147745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991574 0.1332232 0.1331253 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 995.9861758723 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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=85557634. 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) = -623.576022846 A.U. after 19 cycles Convg = 0.3599D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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 -0.000007820 0.000003543 -0.000011525 2 15 -0.000001613 0.000017531 -0.000041596 3 15 -0.000016504 0.000046311 0.000017415 4 6 -0.000019417 -0.000005825 0.000027304 5 8 0.000047414 0.000000947 -0.000010660 6 6 0.000000001 -0.000076064 0.000019973 7 8 -0.000001277 0.000069447 -0.000012546 8 6 0.000100142 -0.000001130 0.000033562 9 8 -0.000098000 0.000001913 -0.000005616 10 6 0.000008845 0.000013338 -0.000000205 11 8 0.000004268 -0.000035463 -0.000015420 12 17 -0.000006243 0.000006153 -0.000019167 13 17 0.000003994 0.000006363 0.000016705 14 17 -0.000013422 -0.000033796 -0.000011139 15 17 -0.000006330 0.000009084 0.000003693 16 17 0.000015346 -0.000014006 0.000006996 17 17 -0.000009382 -0.000008347 0.000002226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100142 RMS 0.000029778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000098084 RMS 0.000024821 Search for a local minimum. Step number 12 out of a maximum of 91 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 4 5 6 7 8 9 10 11 12 DE= 5.81D-07 DEPred=-4.00D-07 R=-1.45D+00 Trust test=-1.45D+00 RLast= 2.16D-02 DXMaxT set to 6.05D-01 ITU= -1 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00241 0.02373 0.02443 0.02941 Eigenvalues --- 0.03429 0.04423 0.04442 0.04454 0.04498 Eigenvalues --- 0.05189 0.06218 0.06788 0.07598 0.08781 Eigenvalues --- 0.09653 0.09994 0.10116 0.10309 0.10940 Eigenvalues --- 0.11065 0.11311 0.11453 0.11508 0.11808 Eigenvalues --- 0.13227 0.13730 0.13763 0.13996 0.15778 Eigenvalues --- 0.17905 0.18634 0.20331 0.24622 0.24906 Eigenvalues --- 0.25000 0.25198 0.25983 0.27232 0.31003 Eigenvalues --- 0.33056 1.08732 1.08841 1.09028 1.21183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.53241694D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.59218 -0.59857 -0.17445 0.11714 0.06369 Iteration 1 RMS(Cart)= 0.00374848 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62074 -0.00003 0.00010 -0.00006 0.00003 4.62078 R2 4.62032 0.00000 0.00008 -0.00007 0.00002 4.62033 R3 3.89290 -0.00003 0.00000 0.00001 0.00001 3.89292 R4 3.89348 0.00001 -0.00009 0.00011 0.00002 3.89350 R5 3.89265 0.00000 -0.00006 0.00008 0.00002 3.89267 R6 3.89372 -0.00002 -0.00003 0.00008 0.00005 3.89378 R7 4.23515 0.00000 -0.00008 0.00011 0.00002 4.23517 R8 4.23625 -0.00001 -0.00007 -0.00005 -0.00011 4.23613 R9 4.23371 -0.00001 -0.00012 0.00011 -0.00001 4.23369 R10 4.23628 0.00001 -0.00010 0.00001 -0.00009 4.23619 R11 4.23381 -0.00001 -0.00008 0.00005 -0.00003 4.23378 R12 4.23503 -0.00002 0.00016 -0.00002 0.00014 4.23517 R13 2.21727 -0.00005 -0.00001 0.00001 0.00000 2.21727 R14 2.21619 -0.00007 0.00001 0.00001 0.00002 2.21620 R15 2.21528 -0.00010 0.00000 0.00000 0.00000 2.21528 R16 2.21597 -0.00004 -0.00002 0.00002 0.00000 2.21597 A1 1.54829 -0.00003 0.00004 -0.00001 0.00003 1.54832 A2 1.57313 0.00001 -0.00018 -0.00011 -0.00030 1.57283 A3 1.59346 -0.00004 0.00018 0.00004 0.00023 1.59369 A4 1.56858 0.00003 -0.00006 0.00018 0.00012 1.56870 A5 1.54905 0.00001 -0.00012 -0.00008 -0.00020 1.54884 A6 1.56515 0.00001 0.00016 0.00007 0.00023 1.56538 A7 1.59239 0.00006 -0.00010 0.00005 -0.00006 1.59233 A8 1.57706 -0.00006 0.00008 -0.00013 -0.00005 1.57702 A9 1.57978 0.00000 0.00014 0.00002 0.00016 1.57994 A10 1.57849 0.00001 -0.00010 0.00002 -0.00007 1.57842 A11 1.56312 0.00000 -0.00006 -0.00003 -0.00009 1.56304 A12 1.56179 -0.00001 0.00002 -0.00001 0.00000 1.56179 A13 2.05136 0.00000 -0.00028 -0.00020 -0.00048 2.05089 A14 2.04345 0.00003 0.00038 0.00030 0.00068 2.04413 A15 2.09980 0.00001 -0.00014 -0.00010 -0.00024 2.09956 A16 1.72968 -0.00002 0.00002 -0.00003 -0.00001 1.72968 A17 1.73631 -0.00001 -0.00004 0.00003 -0.00001 1.73630 A18 1.73575 -0.00003 0.00007 -0.00001 0.00006 1.73581 A19 2.03808 0.00004 0.00002 0.00010 0.00012 2.03821 A20 2.09867 -0.00006 0.00058 0.00025 0.00083 2.09950 A21 2.05797 0.00005 -0.00066 -0.00039 -0.00104 2.05693 A22 1.73469 0.00001 -0.00007 0.00001 -0.00006 1.73463 A23 1.73031 -0.00006 0.00019 0.00006 0.00024 1.73056 A24 1.73659 0.00001 -0.00007 -0.00001 -0.00008 1.73651 A25 3.14136 0.00003 -0.00001 0.00046 0.00046 3.14181 A26 3.14165 -0.00004 0.00004 -0.00013 -0.00008 3.14157 A27 3.14157 -0.00001 -0.00027 0.00023 -0.00004 3.14153 A28 3.14094 0.00003 0.00001 -0.00012 -0.00011 3.14083 A29 3.14037 0.00000 0.00002 -0.00020 -0.00018 3.14019 A30 3.12355 0.00000 0.00008 -0.00033 -0.00024 3.12330 A31 3.14009 0.00000 -0.00003 -0.00001 -0.00005 3.14005 A32 3.12334 -0.00001 0.00002 -0.00011 -0.00009 3.12325 D1 1.06181 0.00000 -0.00131 -0.00183 -0.00314 1.05866 D2 -0.99484 0.00000 -0.00143 -0.00188 -0.00332 -0.99816 D3 -3.10376 -0.00001 -0.00178 -0.00208 -0.00386 -3.10762 D4 -0.51792 0.00000 -0.00146 -0.00186 -0.00331 -0.52124 D5 -2.57457 0.00000 -0.00158 -0.00191 -0.00349 -2.57806 D6 1.59970 -0.00001 -0.00192 -0.00210 -0.00403 1.59567 D7 -2.08110 0.00000 -0.00140 -0.00182 -0.00322 -2.08432 D8 2.14544 0.00000 -0.00152 -0.00187 -0.00339 2.14205 D9 0.03653 -0.00001 -0.00186 -0.00207 -0.00393 0.03259 D10 2.64035 0.00001 -0.00141 -0.00181 -0.00322 2.63713 D11 0.58370 0.00000 -0.00153 -0.00186 -0.00340 0.58031 D12 -1.52521 0.00000 -0.00188 -0.00206 -0.00394 -1.52915 D13 0.11596 0.00000 -0.00255 -0.00393 -0.00647 0.10948 D14 -1.99101 -0.00001 -0.00304 -0.00430 -0.00735 -1.99836 D15 2.15536 -0.00002 -0.00284 -0.00412 -0.00696 2.14840 D16 -1.92142 0.00000 -0.00263 -0.00394 -0.00657 -1.92799 D17 2.25481 -0.00001 -0.00313 -0.00432 -0.00745 2.24736 D18 0.11799 -0.00001 -0.00292 -0.00414 -0.00706 0.11093 D19 2.24239 0.00001 -0.00305 -0.00422 -0.00727 2.23513 D20 0.13543 -0.00001 -0.00354 -0.00460 -0.00814 0.12729 D21 -2.00139 -0.00001 -0.00334 -0.00441 -0.00776 -2.00914 D22 -0.94474 0.00000 -0.00126 -0.00213 -0.00339 -0.94812 D23 -3.04577 0.00000 -0.00172 -0.00246 -0.00419 -3.04996 D24 1.11380 0.00000 -0.00153 -0.00229 -0.00382 1.10998 D25 0.63517 0.00000 -0.00112 -0.00210 -0.00323 0.63194 D26 -1.46587 0.00000 -0.00159 -0.00244 -0.00403 -1.46989 D27 2.69371 -0.00001 -0.00140 -0.00227 -0.00366 2.69005 D28 2.19817 0.00000 -0.00117 -0.00214 -0.00331 2.19485 D29 0.09713 0.00000 -0.00164 -0.00247 -0.00411 0.09302 D30 -2.02648 0.00000 -0.00145 -0.00230 -0.00375 -2.03022 D31 -2.52310 -0.00001 -0.00116 -0.00215 -0.00331 -2.52641 D32 1.65906 -0.00001 -0.00162 -0.00249 -0.00411 1.65495 D33 -0.46455 -0.00001 -0.00143 -0.00232 -0.00375 -0.46830 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.013850 0.001800 NO RMS Displacement 0.003749 0.001200 NO Predicted change in Energy=-2.433773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.003775 0.063759 -0.017090 2 15 0 -0.089740 -0.146101 2.417302 3 15 0 -0.011395 0.265499 -2.453681 4 6 0 -2.055929 0.084943 -0.047886 5 8 0 -3.229050 0.098303 -0.065576 6 6 0 0.004219 -1.988614 -0.198209 7 8 0 0.020919 -3.156718 -0.301324 8 6 0 2.063388 0.045492 0.013089 9 8 0 3.235502 0.036468 0.030301 10 6 0 0.037854 2.115871 0.165464 11 8 0 0.073675 3.283227 0.270746 12 17 0 -1.199393 -1.261325 -3.586228 13 17 0 1.906278 0.166011 -3.607854 14 17 0 -0.882967 2.128070 -3.344734 15 17 0 -1.118193 -1.949284 3.262048 16 17 0 -1.194068 1.450004 3.538895 17 17 0 1.799423 -0.201249 3.620337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445209 0.000000 3 P 2.444976 4.888970 0.000000 4 C 2.060043 3.161714 3.162367 0.000000 5 O 3.233373 4.009948 4.010524 1.173330 0.000000 6 C 2.060349 3.200716 3.188797 2.926849 3.850564 7 O 3.233041 4.057953 4.042927 3.858224 4.605760 8 C 2.059915 3.233095 3.230802 4.119957 5.293285 9 O 3.232190 4.097357 4.094504 5.292230 6.465558 10 C 2.060498 3.194303 3.207214 2.924742 3.846638 11 O 3.233065 4.049037 4.066499 3.855613 4.600526 12 Cl 3.992769 6.206240 2.241694 3.881488 4.285217 13 Cl 4.064918 6.354841 2.240420 5.327197 6.238903 14 Cl 4.015085 6.245168 2.241157 4.052087 4.514082 15 Cl 4.007979 2.241156 6.228950 3.996635 4.440879 16 Cl 4.000191 2.241665 6.221955 3.933344 4.354361 17 Cl 4.065152 2.240373 6.355361 5.329307 6.241893 6 7 8 9 10 6 C 0.000000 7 O 1.172765 0.000000 8 C 2.902139 3.811126 0.000000 9 O 3.820257 4.543122 1.172275 0.000000 10 C 4.120702 5.293238 2.900426 3.816691 0.000000 11 O 5.293113 6.465518 3.808972 4.538326 1.172641 12 Cl 3.668283 3.984001 5.030764 5.867864 5.197251 13 Cl 4.459362 5.052548 3.626353 3.875537 4.640139 14 Cl 5.256882 6.165090 4.928804 5.720791 3.628987 15 Cl 3.637957 3.931041 4.965614 5.774258 5.239347 16 Cl 5.217847 6.119261 5.001497 5.824895 3.652540 17 Cl 4.582437 5.222767 3.625300 3.873912 4.517557 11 12 13 14 15 11 O 0.000000 12 Cl 6.095071 0.000000 13 Cl 5.302736 3.418032 0.000000 14 Cl 3.914236 3.412689 3.420351 0.000000 15 Cl 6.143908 6.883223 7.798554 7.767220 0.000000 16 Cl 3.955841 7.623562 7.895365 6.923937 3.411387 17 Cl 5.132207 7.877261 7.238304 7.818770 3.420012 16 17 16 Cl 0.000000 17 Cl 3.419687 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 0.000088 0.055355 -0.008118 2 15 0 -2.444508 0.002158 0.004981 3 15 0 2.444452 0.000755 -0.005009 4 6 0 -0.000771 -2.000437 0.124155 5 8 0 -0.001005 -3.171427 0.198219 6 6 0 0.012002 0.206438 2.046650 7 8 0 0.019079 0.308826 3.214916 8 6 0 0.001801 2.110833 -0.143232 9 8 0 0.002851 3.280493 -0.221491 10 6 0 -0.012719 -0.061268 -2.065272 11 8 0 -0.021168 -0.111207 -3.236819 12 17 0 3.428414 -1.081862 1.693506 13 17 0 3.617394 1.908824 0.049417 14 17 0 3.471279 -1.015681 -1.718272 15 17 0 -3.451019 -0.880964 1.802149 16 17 0 -3.448911 -1.206358 -1.593682 17 17 0 -3.617319 1.902192 -0.178474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991532 0.1332237 0.1331278 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 995.9847066012 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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=85557634. 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) = -623.576022866 A.U. after 13 cycles Convg = 0.8298D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. 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 -0.000003822 -0.000003333 0.000004666 2 15 0.000015373 0.000004324 -0.000050504 3 15 -0.000036807 0.000070861 0.000026786 4 6 -0.000015071 -0.000001874 0.000001915 5 8 0.000046541 -0.000005031 0.000005758 6 6 0.000007711 -0.000085543 0.000004741 7 8 -0.000007157 0.000083548 -0.000003930 8 6 0.000096542 0.000005940 0.000046040 9 8 -0.000099015 0.000000120 -0.000008991 10 6 0.000016267 0.000006522 -0.000008988 11 8 0.000002024 -0.000035962 -0.000016593 12 17 -0.000012588 0.000011733 -0.000026373 13 17 0.000010395 0.000003190 0.000031080 14 17 -0.000014679 -0.000047723 -0.000024941 15 17 -0.000007558 0.000009328 0.000006920 16 17 0.000011271 -0.000009640 0.000004296 17 17 -0.000009429 -0.000006461 0.000008118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099015 RMS 0.000033134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112079 RMS 0.000032492 Search for a local minimum. Step number 13 out of a maximum of 91 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 4 5 6 7 8 9 10 11 12 13 DE= -1.95D-08 DEPred=-2.43D-07 R= 8.02D-02 Trust test= 8.02D-02 RLast= 2.82D-02 DXMaxT set to 3.03D-01 ITU= -1 -1 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00238 0.02372 0.02466 0.02990 Eigenvalues --- 0.03464 0.04423 0.04443 0.04468 0.04583 Eigenvalues --- 0.05274 0.06246 0.06845 0.07642 0.08747 Eigenvalues --- 0.09686 0.09963 0.10240 0.10318 0.10966 Eigenvalues --- 0.11019 0.11314 0.11453 0.11486 0.11845 Eigenvalues --- 0.13213 0.13729 0.13761 0.13871 0.15736 Eigenvalues --- 0.17855 0.19018 0.21778 0.24686 0.24927 Eigenvalues --- 0.25002 0.25235 0.25950 0.27667 0.32213 Eigenvalues --- 0.38459 1.08711 1.08847 1.09149 1.19643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.38532197D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.09125 -2.28052 -0.63099 0.90911 -0.08885 Iteration 1 RMS(Cart)= 0.00831912 RMS(Int)= 0.00003062 Iteration 2 RMS(Cart)= 0.00003411 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62078 -0.00003 -0.00028 0.00003 -0.00025 4.62053 R2 4.62033 0.00000 -0.00016 0.00029 0.00013 4.62046 R3 3.89292 -0.00003 -0.00012 0.00000 -0.00012 3.89280 R4 3.89350 0.00000 0.00023 -0.00014 0.00009 3.89358 R5 3.89267 0.00000 0.00015 -0.00003 0.00012 3.89279 R6 3.89378 -0.00003 0.00000 -0.00009 -0.00009 3.89368 R7 4.23517 0.00000 0.00005 0.00006 0.00011 4.23528 R8 4.23613 -0.00001 -0.00028 0.00005 -0.00022 4.23591 R9 4.23369 0.00000 -0.00006 0.00015 0.00009 4.23379 R10 4.23619 0.00001 0.00010 -0.00016 -0.00006 4.23613 R11 4.23378 -0.00001 -0.00008 0.00012 0.00004 4.23382 R12 4.23517 -0.00002 -0.00001 0.00003 0.00003 4.23520 R13 2.21727 -0.00005 -0.00004 0.00004 0.00000 2.21727 R14 2.21620 -0.00008 -0.00005 0.00002 -0.00003 2.21617 R15 2.21528 -0.00010 -0.00009 0.00003 -0.00006 2.21522 R16 2.21597 -0.00004 -0.00002 0.00001 -0.00001 2.21596 A1 1.54832 -0.00003 -0.00007 0.00003 -0.00004 1.54828 A2 1.57283 0.00002 -0.00013 -0.00026 -0.00039 1.57244 A3 1.59369 -0.00006 0.00017 -0.00008 0.00009 1.59378 A4 1.56870 0.00005 0.00039 0.00011 0.00050 1.56920 A5 1.54884 0.00001 -0.00031 0.00001 -0.00030 1.54855 A6 1.56538 0.00001 0.00030 0.00016 0.00046 1.56584 A7 1.59233 0.00007 0.00020 0.00005 0.00025 1.59258 A8 1.57702 -0.00008 -0.00054 -0.00002 -0.00055 1.57646 A9 1.57994 0.00000 0.00025 -0.00006 0.00019 1.58013 A10 1.57842 0.00001 0.00004 0.00012 0.00016 1.57857 A11 1.56304 0.00000 -0.00009 -0.00009 -0.00018 1.56286 A12 1.56179 -0.00001 -0.00019 0.00003 -0.00017 1.56163 A13 2.05089 0.00001 -0.00057 -0.00027 -0.00084 2.05005 A14 2.04413 0.00002 0.00095 0.00022 0.00117 2.04531 A15 2.09956 0.00002 -0.00020 0.00004 -0.00015 2.09941 A16 1.72968 -0.00002 -0.00020 0.00010 -0.00010 1.72958 A17 1.73630 -0.00002 -0.00001 -0.00008 -0.00008 1.73622 A18 1.73581 -0.00002 -0.00003 -0.00001 -0.00004 1.73577 A19 2.03821 0.00006 0.00036 0.00034 0.00070 2.03890 A20 2.09950 -0.00011 0.00075 -0.00022 0.00053 2.10003 A21 2.05693 0.00010 -0.00107 -0.00015 -0.00122 2.05571 A22 1.73463 0.00002 0.00000 0.00003 0.00003 1.73466 A23 1.73056 -0.00010 -0.00013 0.00006 -0.00007 1.73049 A24 1.73651 0.00001 0.00005 -0.00004 0.00002 1.73653 A25 3.14181 -0.00001 0.00037 -0.00065 -0.00027 3.14154 A26 3.14157 -0.00002 -0.00079 0.00052 -0.00027 3.14130 A27 3.14153 -0.00002 0.00023 -0.00087 -0.00064 3.14089 A28 3.14083 0.00003 0.00004 0.00007 0.00011 3.14094 A29 3.14019 0.00001 -0.00006 -0.00005 -0.00011 3.14007 A30 3.12330 0.00001 -0.00006 -0.00024 -0.00031 3.12299 A31 3.14005 0.00000 0.00014 -0.00020 -0.00006 3.13999 A32 3.12325 0.00000 0.00022 -0.00072 -0.00050 3.12276 D1 1.05866 -0.00001 -0.00491 -0.00243 -0.00734 1.05132 D2 -0.99816 0.00000 -0.00496 -0.00253 -0.00750 -1.00565 D3 -3.10762 -0.00001 -0.00567 -0.00278 -0.00845 -3.11607 D4 -0.52124 0.00000 -0.00516 -0.00238 -0.00754 -0.52878 D5 -2.57806 0.00000 -0.00521 -0.00248 -0.00769 -2.58575 D6 1.59567 0.00000 -0.00592 -0.00273 -0.00865 1.58702 D7 -2.08432 -0.00001 -0.00506 -0.00229 -0.00735 -2.09167 D8 2.14205 0.00000 -0.00512 -0.00239 -0.00751 2.13454 D9 0.03259 -0.00001 -0.00583 -0.00264 -0.00847 0.02413 D10 2.63713 0.00001 -0.00488 -0.00232 -0.00720 2.62993 D11 0.58031 0.00001 -0.00493 -0.00242 -0.00735 0.57295 D12 -1.52915 0.00000 -0.00564 -0.00267 -0.00831 -1.53746 D13 0.10948 -0.00001 -0.01079 -0.00431 -0.01511 0.09437 D14 -1.99836 -0.00002 -0.01210 -0.00449 -0.01660 -2.01495 D15 2.14840 -0.00002 -0.01173 -0.00406 -0.01578 2.13262 D16 -1.92799 0.00000 -0.01069 -0.00443 -0.01512 -1.94310 D17 2.24736 -0.00001 -0.01199 -0.00461 -0.01660 2.23076 D18 0.11093 -0.00001 -0.01162 -0.00417 -0.01579 0.09514 D19 2.23513 0.00001 -0.01153 -0.00477 -0.01630 2.21882 D20 0.12729 0.00000 -0.01284 -0.00495 -0.01779 0.10950 D21 -2.00914 0.00000 -0.01246 -0.00451 -0.01698 -2.02612 D22 -0.94812 0.00000 -0.00598 -0.00192 -0.00790 -0.95603 D23 -3.04996 0.00001 -0.00702 -0.00210 -0.00912 -3.05907 D24 1.10998 0.00000 -0.00675 -0.00167 -0.00843 1.10155 D25 0.63194 -0.00001 -0.00574 -0.00198 -0.00772 0.62422 D26 -1.46989 0.00000 -0.00678 -0.00216 -0.00893 -1.47883 D27 2.69005 -0.00001 -0.00651 -0.00173 -0.00825 2.68180 D28 2.19485 0.00000 -0.00582 -0.00207 -0.00789 2.18697 D29 0.09302 0.00001 -0.00686 -0.00224 -0.00910 0.08392 D30 -2.03022 0.00000 -0.00660 -0.00182 -0.00842 -2.03864 D31 -2.52641 -0.00002 -0.00603 -0.00204 -0.00807 -2.53447 D32 1.65495 -0.00001 -0.00707 -0.00221 -0.00928 1.64567 D33 -0.46830 -0.00002 -0.00680 -0.00179 -0.00859 -0.47689 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.031630 0.001800 NO RMS Displacement 0.008319 0.001200 NO Predicted change in Energy=-3.616157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.003892 0.063715 -0.016965 2 15 0 -0.090264 -0.145524 2.417324 3 15 0 -0.011457 0.265008 -2.453661 4 6 0 -2.055739 0.085144 -0.048210 5 8 0 -3.228857 0.098720 -0.065827 6 6 0 0.004501 -1.988821 -0.196767 7 8 0 0.021567 -3.156940 -0.299447 8 6 0 2.063559 0.045233 0.013561 9 8 0 3.235650 0.036199 0.030226 10 6 0 0.038520 2.115902 0.164064 11 8 0 0.075098 3.283319 0.268367 12 17 0 -1.186480 -1.270454 -3.587999 13 17 0 1.907221 0.182749 -3.607560 14 17 0 -0.898471 2.121113 -3.343002 15 17 0 -1.132180 -1.941689 3.260670 16 17 0 -1.181411 1.457564 3.541619 17 17 0 1.799149 -0.216882 3.619205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445078 0.000000 3 P 2.445045 4.888889 0.000000 4 C 2.059980 3.161512 3.161903 0.000000 5 O 3.233308 4.009546 4.010121 1.173329 0.000000 6 C 2.060396 3.200031 3.189604 2.927113 3.850919 7 O 3.233067 4.057337 4.043694 3.858683 4.606426 8 C 2.059976 3.233175 3.231281 4.119955 5.293282 9 O 3.232219 4.097922 4.094600 5.292196 6.465523 10 C 2.060448 3.194967 3.206367 2.924886 3.846769 11 O 3.233007 4.049978 4.065357 3.856035 4.601029 12 Cl 3.993655 6.207339 2.241661 3.888876 4.295537 13 Cl 4.065612 6.355858 2.240440 5.327621 6.239409 14 Cl 4.013685 6.242771 2.241171 4.042287 4.501182 15 Cl 4.006893 2.241212 6.227288 3.988697 4.430001 16 Cl 4.001410 2.241547 6.223694 3.941429 4.364878 17 Cl 4.064900 2.240423 6.355330 5.329289 6.241788 6 7 8 9 10 6 C 0.000000 7 O 1.172747 0.000000 8 C 2.901954 3.810724 0.000000 9 O 3.820020 4.542592 1.172244 0.000000 10 C 4.120693 5.293203 2.900191 3.816375 0.000000 11 O 5.293089 6.465463 3.808426 4.537576 1.172637 12 Cl 3.665371 3.979043 5.026433 5.861239 5.200578 13 Cl 4.468732 5.064861 3.627102 3.875523 4.631875 14 Cl 5.254113 6.161780 4.934513 5.728568 3.630081 15 Cl 3.639799 3.934768 4.970345 5.781501 5.236751 16 Cl 5.221062 6.123283 4.997170 5.818985 3.650961 17 Cl 4.574077 5.211485 3.624815 3.874062 4.525450 11 12 13 14 15 11 O 0.000000 12 Cl 6.099179 0.000000 13 Cl 5.290843 3.418065 0.000000 14 Cl 3.916700 3.412579 3.420403 0.000000 15 Cl 6.141018 6.881698 7.805368 7.756897 0.000000 16 Cl 3.953021 7.633712 7.891486 6.922308 3.411199 17 Cl 5.143139 7.871962 7.238613 7.824046 3.419971 16 17 16 Cl 0.000000 17 Cl 3.419580 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 0.000002 0.055626 -0.008018 2 15 0 -2.444453 0.001815 0.004327 3 15 0 2.444429 0.000784 -0.004401 4 6 0 -0.000471 -2.000296 0.121199 5 8 0 -0.000807 -3.171401 0.193421 6 6 0 0.010499 0.204055 2.046998 7 8 0 0.017096 0.305198 3.215357 8 6 0 0.001435 2.111363 -0.140107 9 8 0 0.003077 3.281101 -0.216691 10 6 0 -0.011175 -0.057623 -2.065321 11 8 0 -0.018577 -0.105201 -3.236969 12 17 0 3.429554 -1.070668 1.700464 13 17 0 3.618598 1.908481 0.035501 14 17 0 3.468812 -1.028230 -1.711625 15 17 0 -3.449330 -0.897707 1.794331 16 17 0 -3.450729 -1.191787 -1.604168 17 17 0 -3.617363 1.903565 -0.160367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991567 0.1332249 0.1331268 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 995.9863867790 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12248. 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=85557634. 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) = -623.576024187 A.U. after 12 cycles Convg = 0.8648D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12248. 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 0.000006761 -0.000018753 0.000001266 2 15 0.000038944 -0.000011567 -0.000026479 3 15 -0.000030136 0.000063822 0.000029492 4 6 -0.000013315 0.000002383 0.000019675 5 8 0.000032168 -0.000007652 -0.000005213 6 6 0.000006867 -0.000052027 -0.000010506 7 8 -0.000010444 0.000056100 0.000008519 8 6 0.000036924 0.000015397 -0.000001987 9 8 -0.000049499 -0.000004766 0.000016778 10 6 0.000027031 0.000003947 -0.000012567 11 8 -0.000007166 -0.000022487 -0.000013154 12 17 -0.000015147 0.000012163 -0.000023009 13 17 0.000007867 0.000006135 0.000036847 14 17 -0.000011914 -0.000044057 -0.000027745 15 17 -0.000007636 0.000007671 0.000000516 16 17 -0.000000415 0.000003807 -0.000001082 17 17 -0.000010890 -0.000010116 0.000008648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063822 RMS 0.000023483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000119608 RMS 0.000029497 Search for a local minimum. Step number 14 out of a maximum of 91 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 4 5 6 7 8 9 10 11 12 13 14 DE= -1.32D-06 DEPred=-3.62D-07 R= 3.65D+00 SS= 1.41D+00 RLast= 6.31D-02 DXNew= 5.0901D-01 1.8921D-01 Trust test= 3.65D+00 RLast= 6.31D-02 DXMaxT set to 3.03D-01 ITU= 1 -1 -1 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00236 0.02377 0.02439 0.02982 Eigenvalues --- 0.03501 0.04420 0.04448 0.04491 0.05179 Eigenvalues --- 0.05750 0.06192 0.06924 0.07718 0.08831 Eigenvalues --- 0.09633 0.09923 0.10300 0.10470 0.10799 Eigenvalues --- 0.11010 0.11313 0.11460 0.11482 0.11926 Eigenvalues --- 0.13191 0.13692 0.13743 0.13799 0.15656 Eigenvalues --- 0.17723 0.19080 0.22170 0.24556 0.24696 Eigenvalues --- 0.24958 0.25062 0.26073 0.27820 0.31853 Eigenvalues --- 0.32423 1.08750 1.08850 1.09030 1.16039 Eigenvalue 1 is 3.77D-05 Eigenvector: D20 D21 D14 D17 D19 1 0.28313 0.26956 0.26333 0.26279 0.25959 D15 D18 D13 D16 D32 1 0.24976 0.24922 0.23978 0.23925 0.14524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.63496669D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62469 2.01130 -3.11663 -0.44942 0.93005 Iteration 1 RMS(Cart)= 0.01666184 RMS(Int)= 0.00012261 Iteration 2 RMS(Cart)= 0.00013653 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62053 -0.00002 -0.00058 0.00008 -0.00051 4.62002 R2 4.62046 -0.00001 -0.00017 0.00037 0.00021 4.62067 R3 3.89280 -0.00002 -0.00030 0.00008 -0.00022 3.89258 R4 3.89358 0.00000 0.00035 -0.00020 0.00015 3.89373 R5 3.89279 -0.00001 0.00024 -0.00007 0.00017 3.89296 R6 3.89368 -0.00002 -0.00016 -0.00002 -0.00018 3.89350 R7 4.23528 0.00000 0.00011 0.00009 0.00020 4.23548 R8 4.23591 0.00000 -0.00049 0.00015 -0.00034 4.23557 R9 4.23379 0.00000 -0.00011 0.00033 0.00022 4.23401 R10 4.23613 0.00001 0.00023 -0.00035 -0.00013 4.23600 R11 4.23382 -0.00001 -0.00020 0.00027 0.00007 4.23389 R12 4.23520 -0.00002 0.00000 -0.00006 -0.00006 4.23514 R13 2.21727 -0.00003 -0.00007 0.00008 0.00000 2.21728 R14 2.21617 -0.00006 -0.00012 0.00006 -0.00006 2.21611 R15 2.21522 -0.00005 -0.00018 0.00008 -0.00010 2.21512 R16 2.21596 -0.00002 -0.00005 0.00004 -0.00001 2.21596 A1 1.54828 -0.00002 -0.00024 0.00014 -0.00011 1.54817 A2 1.57244 0.00001 -0.00031 -0.00047 -0.00078 1.57166 A3 1.59378 -0.00005 0.00019 -0.00012 0.00007 1.59385 A4 1.56920 0.00005 0.00080 0.00029 0.00109 1.57029 A5 1.54855 0.00002 -0.00052 0.00003 -0.00049 1.54805 A6 1.56584 0.00001 0.00067 0.00026 0.00093 1.56678 A7 1.59258 0.00005 0.00057 -0.00004 0.00053 1.59312 A8 1.57646 -0.00007 -0.00112 -0.00007 -0.00120 1.57527 A9 1.58013 -0.00001 0.00034 -0.00002 0.00032 1.58045 A10 1.57857 0.00001 0.00011 0.00029 0.00040 1.57897 A11 1.56286 0.00001 -0.00016 -0.00016 -0.00032 1.56254 A12 1.56163 -0.00001 -0.00029 -0.00011 -0.00040 1.56123 A13 2.05005 0.00000 -0.00114 -0.00056 -0.00170 2.04835 A14 2.04531 -0.00002 0.00183 0.00028 0.00211 2.04742 A15 2.09941 0.00004 -0.00029 0.00020 -0.00009 2.09932 A16 1.72958 0.00001 -0.00041 0.00025 -0.00016 1.72942 A17 1.73622 -0.00002 -0.00001 -0.00020 -0.00021 1.73601 A18 1.73577 -0.00001 -0.00008 0.00005 -0.00003 1.73574 A19 2.03890 0.00005 0.00094 0.00055 0.00149 2.04039 A20 2.10003 -0.00012 0.00117 -0.00060 0.00057 2.10061 A21 2.05571 0.00011 -0.00190 -0.00014 -0.00203 2.05368 A22 1.73466 0.00004 0.00001 0.00017 0.00017 1.73483 A23 1.73049 -0.00010 -0.00048 0.00021 -0.00028 1.73022 A24 1.73653 0.00001 0.00015 -0.00010 0.00005 1.73658 A25 3.14154 0.00001 0.00073 -0.00073 0.00000 3.14154 A26 3.14130 0.00001 -0.00126 0.00108 -0.00018 3.14112 A27 3.14089 0.00004 -0.00034 0.00022 -0.00012 3.14077 A28 3.14094 0.00003 0.00055 -0.00022 0.00033 3.14127 A29 3.14007 0.00001 -0.00026 0.00032 0.00007 3.14014 A30 3.12299 0.00002 -0.00028 -0.00011 -0.00039 3.12260 A31 3.13999 0.00001 -0.00003 0.00006 0.00003 3.14002 A32 3.12276 0.00001 -0.00021 -0.00043 -0.00064 3.12212 D1 1.05132 -0.00001 -0.01031 -0.00454 -0.01485 1.03647 D2 -1.00565 0.00000 -0.01032 -0.00466 -0.01498 -1.02064 D3 -3.11607 -0.00001 -0.01174 -0.00520 -0.01694 -3.13301 D4 -0.52878 0.00000 -0.01065 -0.00453 -0.01518 -0.54396 D5 -2.58575 0.00001 -0.01066 -0.00465 -0.01532 -2.60107 D6 1.58702 0.00000 -0.01208 -0.00519 -0.01727 1.56975 D7 -2.09167 -0.00001 -0.01048 -0.00436 -0.01485 -2.10652 D8 2.13454 0.00000 -0.01050 -0.00448 -0.01498 2.11956 D9 0.02413 -0.00001 -0.01192 -0.00502 -0.01694 0.00719 D10 2.62993 0.00000 -0.01021 -0.00426 -0.01447 2.61546 D11 0.57295 0.00001 -0.01023 -0.00438 -0.01461 0.55835 D12 -1.53746 0.00000 -0.01164 -0.00492 -0.01656 -1.55402 D13 0.09437 -0.00001 -0.02202 -0.00849 -0.03050 0.06387 D14 -2.01495 -0.00001 -0.02460 -0.00870 -0.03331 -2.04826 D15 2.13262 -0.00001 -0.02383 -0.00779 -0.03161 2.10100 D16 -1.94310 0.00000 -0.02171 -0.00869 -0.03039 -1.97349 D17 2.23076 0.00000 -0.02429 -0.00890 -0.03319 2.19756 D18 0.09514 0.00000 -0.02352 -0.00798 -0.03149 0.06364 D19 2.21882 0.00000 -0.02338 -0.00939 -0.03277 2.18605 D20 0.10950 0.00000 -0.02597 -0.00960 -0.03558 0.07392 D21 -2.02612 0.00000 -0.02520 -0.00869 -0.03388 -2.06000 D22 -0.95603 0.00000 -0.01190 -0.00403 -0.01594 -0.97196 D23 -3.05907 0.00001 -0.01393 -0.00426 -0.01819 -3.07726 D24 1.10155 0.00000 -0.01339 -0.00338 -0.01677 1.08478 D25 0.62422 -0.00001 -0.01158 -0.00406 -0.01564 0.60858 D26 -1.47883 0.00000 -0.01360 -0.00429 -0.01789 -1.49672 D27 2.68180 -0.00001 -0.01307 -0.00341 -0.01647 2.66532 D28 2.18697 0.00000 -0.01173 -0.00421 -0.01594 2.17103 D29 0.08392 0.00001 -0.01375 -0.00444 -0.01819 0.06573 D30 -2.03864 0.00000 -0.01321 -0.00356 -0.01677 -2.05541 D31 -2.53447 -0.00001 -0.01204 -0.00432 -0.01636 -2.55083 D32 1.64567 -0.00001 -0.01406 -0.00455 -0.01861 1.62705 D33 -0.47689 -0.00001 -0.01352 -0.00367 -0.01720 -0.49409 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.063615 0.001800 NO RMS Displacement 0.016662 0.001200 NO Predicted change in Energy=-2.144939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004087 0.063667 -0.016797 2 15 0 -0.090929 -0.144467 2.417283 3 15 0 -0.011860 0.264244 -2.453658 4 6 0 -2.055416 0.085491 -0.048523 5 8 0 -3.228530 0.099230 -0.066426 6 6 0 0.004954 -1.989165 -0.194082 7 8 0 0.022513 -3.157350 -0.295535 8 6 0 2.063830 0.044778 0.014303 9 8 0 3.235861 0.035496 0.031149 10 6 0 0.039939 2.116008 0.161139 11 8 0 0.077785 3.283569 0.263320 12 17 0 -1.160520 -1.288194 -3.591753 13 17 0 1.908789 0.216412 -3.606287 14 17 0 -0.929423 2.106766 -3.340168 15 17 0 -1.159697 -1.926220 3.257877 16 17 0 -1.155609 1.472426 3.546809 17 17 0 1.798525 -0.248334 3.616946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444809 0.000000 3 P 2.445154 4.888698 0.000000 4 C 2.059862 3.161058 3.161131 0.000000 5 O 3.233193 4.009082 4.009124 1.173332 0.000000 6 C 2.060473 3.198645 3.191210 2.927543 3.851378 7 O 3.233108 4.055825 4.045490 3.859381 4.607287 8 C 2.060064 3.233127 3.232257 4.119926 5.293256 9 O 3.232253 4.097994 4.095643 5.292113 6.465442 10 C 2.060352 3.196413 3.204510 2.925316 3.847346 11 O 3.232904 4.052092 4.062798 3.856876 4.602224 12 Cl 3.995516 6.209722 2.241593 3.904142 4.316195 13 Cl 4.066406 6.357083 2.240476 5.328202 6.239903 14 Cl 4.011295 6.238538 2.241140 4.023473 4.475877 15 Cl 4.004689 2.241319 6.223930 3.972603 4.408346 16 Cl 4.003596 2.241365 6.226835 3.957228 4.386130 17 Cl 4.064658 2.240539 6.355507 5.329162 6.241740 6 7 8 9 10 6 C 0.000000 7 O 1.172714 0.000000 8 C 2.901605 3.810065 0.000000 9 O 3.819521 4.541651 1.172190 0.000000 10 C 4.120661 5.293124 2.899602 3.815671 0.000000 11 O 5.293037 6.465355 3.807381 4.536224 1.172634 12 Cl 3.659762 3.969681 5.017657 5.848567 5.207100 13 Cl 4.486903 5.089341 3.627970 3.876183 4.614603 14 Cl 5.248577 6.155233 4.946093 5.745044 3.633030 15 Cl 3.643679 3.942085 4.979632 5.794915 5.231493 16 Cl 5.227216 6.130775 4.988143 5.806001 3.647779 17 Cl 4.557557 5.188844 3.624271 3.873556 4.541513 11 12 13 14 15 11 O 0.000000 12 Cl 6.107045 0.000000 13 Cl 5.266297 3.418290 0.000000 14 Cl 3.922303 3.412103 3.420483 0.000000 15 Cl 6.135197 6.879281 7.818135 7.736420 0.000000 16 Cl 3.947506 7.653764 7.882569 6.919827 3.410908 17 Cl 5.165471 7.861463 7.239009 7.835154 3.419841 16 17 16 Cl 0.000000 17 Cl 3.419480 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 -0.000126 0.056176 -0.007255 2 15 0 -2.444293 0.001101 0.002973 3 15 0 2.444401 0.000917 -0.003216 4 6 0 0.000051 -2.001163 0.094663 5 8 0 0.000091 -3.173122 0.151401 6 6 0 0.007514 0.177982 2.049600 7 8 0 0.012702 0.264324 3.219120 8 6 0 0.000567 2.113573 -0.112055 9 8 0 0.001929 3.284173 -0.173076 10 6 0 -0.007863 -0.028941 -2.065834 11 8 0 -0.012933 -0.059935 -3.238048 12 17 0 3.432115 -1.065411 1.703274 13 17 0 3.620020 1.907934 0.027381 14 17 0 3.464694 -1.035219 -1.708540 15 17 0 -3.445883 -0.949558 1.768355 16 17 0 -3.453879 -1.145756 -1.636897 17 17 0 -3.617788 1.906721 -0.104459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991641 0.1332294 0.1331255 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 995.9928615639 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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=85557634. 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) = -623.576026967 A.U. after 14 cycles Convg = 0.5825D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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 0.000050740 -0.000021020 -0.000035324 2 15 0.000073132 -0.000034508 0.000026220 3 15 -0.000011350 0.000031974 0.000032449 4 6 -0.000020930 -0.000000978 0.000019286 5 8 0.000015071 -0.000005022 -0.000004463 6 6 -0.000014006 0.000006699 -0.000010528 7 8 -0.000007907 0.000005363 0.000016377 8 6 -0.000060534 0.000009816 -0.000026772 9 8 0.000036084 -0.000004050 0.000023291 10 6 0.000015021 0.000007817 -0.000012193 11 8 -0.000011786 -0.000004811 -0.000006547 12 17 -0.000016536 0.000007134 -0.000017961 13 17 0.000000894 0.000012361 0.000039408 14 17 -0.000006910 -0.000022871 -0.000026498 15 17 -0.000007196 0.000002944 -0.000010356 16 17 -0.000015631 0.000022750 -0.000010044 17 17 -0.000018154 -0.000013598 0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073132 RMS 0.000023285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107269 RMS 0.000026990 Search for a local minimum. Step number 15 out of a maximum of 91 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.78D-06 DEPred=-2.14D-06 R= 1.30D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0901D-01 3.7909D-01 Trust test= 1.30D+00 RLast= 1.26D-01 DXMaxT set to 3.79D-01 ITU= 1 1 -1 -1 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00236 0.02315 0.02398 0.02952 Eigenvalues --- 0.03497 0.04420 0.04454 0.04482 0.05242 Eigenvalues --- 0.05565 0.06190 0.06982 0.07773 0.08780 Eigenvalues --- 0.09492 0.09505 0.10178 0.10357 0.10528 Eigenvalues --- 0.11027 0.11313 0.11457 0.11517 0.11956 Eigenvalues --- 0.13177 0.13640 0.13744 0.13801 0.15526 Eigenvalues --- 0.17087 0.18775 0.19708 0.23212 0.24674 Eigenvalues --- 0.24964 0.25059 0.26020 0.27297 0.28939 Eigenvalues --- 0.31887 1.08740 1.08853 1.09273 1.16758 Eigenvalue 1 is 3.71D-05 Eigenvector: D20 D21 D14 D17 D19 1 0.28331 0.26809 0.26434 0.26297 0.26005 D15 D18 D13 D16 D32 1 0.24912 0.24775 0.24108 0.23971 0.14634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.51652899D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.66853 -2.27092 1.92806 -1.72021 0.39454 Iteration 1 RMS(Cart)= 0.03127040 RMS(Int)= 0.00043195 Iteration 2 RMS(Cart)= 0.00048091 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62002 0.00001 -0.00078 0.00031 -0.00046 4.61956 R2 4.62067 -0.00002 0.00026 -0.00017 0.00009 4.62076 R3 3.89258 0.00001 -0.00034 0.00020 -0.00014 3.89244 R4 3.89373 -0.00001 0.00027 -0.00017 0.00010 3.89383 R5 3.89296 -0.00002 0.00028 -0.00022 0.00005 3.89301 R6 3.89350 0.00000 -0.00022 0.00012 -0.00011 3.89339 R7 4.23548 0.00000 0.00032 0.00002 0.00035 4.23582 R8 4.23557 0.00002 -0.00057 0.00023 -0.00034 4.23522 R9 4.23401 -0.00001 0.00030 -0.00008 0.00022 4.23423 R10 4.23600 0.00001 -0.00016 0.00000 -0.00016 4.23584 R11 4.23389 -0.00002 0.00006 -0.00010 -0.00004 4.23385 R12 4.23514 -0.00001 -0.00002 0.00012 0.00010 4.23524 R13 2.21728 -0.00002 0.00000 0.00002 0.00001 2.21729 R14 2.21611 -0.00001 -0.00009 0.00004 -0.00005 2.21606 R15 2.21512 0.00004 -0.00016 0.00010 -0.00006 2.21506 R16 2.21596 -0.00001 -0.00001 0.00001 0.00000 2.21596 A1 1.54817 -0.00002 -0.00019 0.00001 -0.00019 1.54799 A2 1.57166 -0.00003 -0.00127 -0.00055 -0.00182 1.56984 A3 1.59385 -0.00003 0.00021 -0.00005 0.00016 1.59400 A4 1.57029 0.00004 0.00169 0.00032 0.00201 1.57230 A5 1.54805 0.00003 -0.00083 0.00010 -0.00073 1.54733 A6 1.56678 0.00003 0.00150 0.00047 0.00197 1.56874 A7 1.59312 0.00001 0.00081 -0.00005 0.00076 1.59387 A8 1.57527 -0.00005 -0.00186 -0.00025 -0.00211 1.57316 A9 1.58045 -0.00001 0.00051 -0.00021 0.00030 1.58074 A10 1.57897 0.00000 0.00054 -0.00005 0.00049 1.57946 A11 1.56254 0.00001 -0.00049 0.00014 -0.00035 1.56219 A12 1.56123 0.00000 -0.00057 0.00013 -0.00044 1.56079 A13 2.04835 -0.00003 -0.00275 -0.00073 -0.00348 2.04487 A14 2.04742 -0.00006 0.00348 0.00007 0.00355 2.05097 A15 2.09932 0.00006 -0.00024 0.00039 0.00014 2.09946 A16 1.72942 0.00004 -0.00028 0.00011 -0.00017 1.72925 A17 1.73601 -0.00001 -0.00029 -0.00004 -0.00033 1.73568 A18 1.73574 0.00001 -0.00002 0.00026 0.00023 1.73596 A19 2.04039 0.00004 0.00231 0.00061 0.00291 2.04331 A20 2.10061 -0.00011 0.00126 -0.00035 0.00091 2.10152 A21 2.05368 0.00009 -0.00353 -0.00032 -0.00385 2.04982 A22 1.73483 0.00004 0.00023 0.00026 0.00048 1.73530 A23 1.73022 -0.00008 -0.00037 -0.00004 -0.00041 1.72981 A24 1.73658 0.00001 0.00007 -0.00013 -0.00006 1.73652 A25 3.14154 0.00001 0.00080 -0.00097 -0.00017 3.14137 A26 3.14112 0.00004 -0.00038 0.00079 0.00041 3.14152 A27 3.14077 0.00005 0.00035 -0.00045 -0.00010 3.14066 A28 3.14127 0.00001 0.00053 -0.00002 0.00050 3.14177 A29 3.14014 0.00001 -0.00009 0.00022 0.00013 3.14027 A30 3.12260 0.00001 -0.00084 0.00013 -0.00071 3.12189 A31 3.14002 0.00000 -0.00006 0.00000 -0.00006 3.13997 A32 3.12212 0.00002 -0.00101 0.00038 -0.00063 3.12149 D1 1.03647 -0.00001 -0.02355 -0.00452 -0.02808 1.00839 D2 -1.02064 0.00000 -0.02378 -0.00411 -0.02789 -1.04853 D3 -3.13301 -0.00001 -0.02696 -0.00494 -0.03190 3.11828 D4 -0.54396 0.00000 -0.02409 -0.00432 -0.02842 -0.57238 D5 -2.60107 0.00002 -0.02432 -0.00391 -0.02823 -2.62930 D6 1.56975 0.00001 -0.02749 -0.00474 -0.03223 1.53751 D7 -2.10652 -0.00001 -0.02357 -0.00445 -0.02803 -2.13454 D8 2.11956 0.00001 -0.02380 -0.00403 -0.02784 2.09172 D9 0.00719 -0.00001 -0.02698 -0.00487 -0.03184 -0.02465 D10 2.61546 -0.00001 -0.02305 -0.00458 -0.02763 2.58782 D11 0.55835 0.00000 -0.02328 -0.00416 -0.02744 0.53090 D12 -1.55402 -0.00001 -0.02645 -0.00500 -0.03145 -1.58547 D13 0.06387 -0.00001 -0.04853 -0.00889 -0.05741 0.00646 D14 -2.04826 -0.00001 -0.05320 -0.00962 -0.06282 -2.11109 D15 2.10100 -0.00001 -0.05052 -0.00866 -0.05917 2.04183 D16 -1.97349 0.00000 -0.04833 -0.00854 -0.05686 -2.03035 D17 2.19756 0.00000 -0.05300 -0.00927 -0.06228 2.13529 D18 0.06364 0.00000 -0.05032 -0.00832 -0.05862 0.00502 D19 2.18605 0.00000 -0.05221 -0.00948 -0.06170 2.12435 D20 0.07392 -0.00001 -0.05688 -0.01021 -0.06711 0.00680 D21 -2.06000 0.00000 -0.05421 -0.00925 -0.06346 -2.12346 D22 -0.97196 0.00000 -0.02542 -0.00446 -0.02988 -1.00184 D23 -3.07726 0.00000 -0.02920 -0.00513 -0.03432 -3.11158 D24 1.08478 0.00000 -0.02697 -0.00426 -0.03124 1.05354 D25 0.60858 -0.00001 -0.02494 -0.00469 -0.02963 0.57895 D26 -1.49672 -0.00001 -0.02872 -0.00535 -0.03407 -1.53079 D27 2.66532 -0.00001 -0.02649 -0.00449 -0.03098 2.63434 D28 2.17103 0.00000 -0.02540 -0.00454 -0.02994 2.14109 D29 0.06573 0.00000 -0.02918 -0.00520 -0.03437 0.03135 D30 -2.05541 0.00000 -0.02694 -0.00434 -0.03129 -2.08671 D31 -2.55083 0.00000 -0.02600 -0.00442 -0.03042 -2.58125 D32 1.62705 0.00000 -0.02978 -0.00508 -0.03486 1.59219 D33 -0.49409 0.00000 -0.02755 -0.00422 -0.03178 -0.52587 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.119916 0.001800 NO RMS Displacement 0.031270 0.001200 NO Predicted change in Energy=-2.597984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004656 0.063640 -0.016710 2 15 0 -0.091576 -0.142651 2.417234 3 15 0 -0.012301 0.262759 -2.453732 4 6 0 -2.054757 0.086177 -0.049041 5 8 0 -3.227873 0.100187 -0.067101 6 6 0 0.005385 -1.989691 -0.188729 7 8 0 0.023481 -3.158136 -0.286710 8 6 0 2.064411 0.043918 0.015045 9 8 0 3.236403 0.034221 0.032145 10 6 0 0.042277 2.116369 0.155639 11 8 0 0.081690 3.284201 0.254072 12 17 0 -1.110786 -1.320282 -3.599016 13 17 0 1.910534 0.279869 -3.603538 14 17 0 -0.986262 2.078694 -3.335055 15 17 0 -1.210539 -1.896289 3.252105 16 17 0 -1.106605 1.499216 3.556047 17 17 0 1.796157 -0.307847 3.612940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444565 0.000000 3 P 2.445202 4.888451 0.000000 4 C 2.059790 3.160530 3.159960 0.000000 5 O 3.233128 4.008397 4.007785 1.173339 0.000000 6 C 2.060524 3.195622 3.194383 2.927956 3.851797 7 O 3.233125 4.051876 4.049665 3.860198 4.608275 8 C 2.060093 3.233203 3.233493 4.119883 5.293220 9 O 3.232250 4.098217 4.097059 5.292038 6.465374 10 C 2.060295 3.199360 3.201198 2.925940 3.848179 11 O 3.232842 4.056181 4.058343 3.857932 4.603727 12 Cl 3.999046 6.214569 2.241509 3.933387 4.355940 13 Cl 4.067488 6.358983 2.240455 5.328742 6.240344 14 Cl 4.006717 6.230864 2.241194 3.988696 4.429315 15 Cl 4.000396 2.241502 6.217221 3.942136 4.367228 16 Cl 4.007539 2.241184 6.232478 3.986518 4.425411 17 Cl 4.064706 2.240656 6.356148 5.328686 6.240999 6 7 8 9 10 6 C 0.000000 7 O 1.172686 0.000000 8 C 2.901151 3.809147 0.000000 9 O 3.818964 4.540450 1.172158 0.000000 10 C 4.120641 5.293055 2.898939 3.814844 0.000000 11 O 5.292998 6.465256 3.806277 4.534736 1.172635 12 Cl 3.650206 3.954193 5.000435 5.823922 5.218961 13 Cl 4.521218 5.136361 3.629530 3.877688 4.581978 14 Cl 5.237794 6.142995 4.966899 5.774843 3.639265 15 Cl 3.650553 3.954526 4.996825 5.819820 5.221023 16 Cl 5.237589 6.142866 4.971110 5.781506 3.641921 17 Cl 4.526384 5.145269 3.624989 3.874714 4.572292 11 12 13 14 15 11 O 0.000000 12 Cl 6.121238 0.000000 13 Cl 5.220329 3.418900 0.000000 14 Cl 3.933904 3.411484 3.420421 0.000000 15 Cl 6.123359 6.876016 7.840701 7.696848 0.000000 16 Cl 3.937163 7.690547 7.864451 6.916471 3.410665 17 Cl 5.208089 7.841406 7.241274 7.855703 3.419586 16 17 16 Cl 0.000000 17 Cl 3.419757 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 -0.000195 0.057208 -0.006412 2 15 0 -2.444092 0.000432 0.000258 3 15 0 2.444359 0.001205 -0.000714 4 6 0 0.000832 -2.001368 0.064280 5 8 0 0.001158 -3.174056 0.103353 6 6 0 0.001329 0.148406 2.052092 7 8 0 0.002572 0.217963 3.222713 8 6 0 -0.000409 2.115991 -0.079874 9 8 0 0.000560 3.287351 -0.123111 10 6 0 -0.001480 0.004349 -2.066029 11 8 0 -0.002304 -0.007729 -3.238601 12 17 0 3.436954 -1.038832 1.719007 13 17 0 3.622351 1.906970 -0.006320 14 17 0 3.457167 -1.064460 -1.692320 15 17 0 -3.439050 -1.027921 1.725621 16 17 0 -3.459294 -1.073467 -1.684679 17 17 0 -3.618913 1.908311 -0.017868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991645 0.1332393 0.1331271 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 996.0022079067 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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=85557634. 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) = -623.576029710 A.U. after 15 cycles Convg = 0.2754D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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 0.000081076 -0.000015144 -0.000079741 2 15 0.000077821 -0.000054071 0.000075989 3 15 -0.000011154 -0.000006996 0.000029764 4 6 -0.000042504 -0.000001059 0.000035522 5 8 0.000018460 -0.000002296 -0.000012170 6 6 -0.000015663 0.000045821 0.000013449 7 8 -0.000014164 -0.000031579 0.000007754 8 6 -0.000118531 0.000010767 -0.000047087 9 8 0.000091341 -0.000006837 0.000027973 10 6 -0.000000731 0.000012055 -0.000011699 11 8 -0.000015783 0.000004533 0.000000706 12 17 -0.000007418 0.000007156 -0.000012901 13 17 -0.000002457 0.000012172 0.000039245 14 17 0.000003797 0.000004216 -0.000025543 15 17 0.000000397 -0.000005157 -0.000010559 16 17 -0.000015836 0.000031326 -0.000020233 17 17 -0.000028648 -0.000004906 -0.000010470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118531 RMS 0.000036465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099882 RMS 0.000030920 Search for a local minimum. Step number 16 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.74D-06 DEPred=-2.60D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 2.37D-01 DXNew= 6.3756D-01 7.1156D-01 Trust test= 1.06D+00 RLast= 2.37D-01 DXMaxT set to 6.38D-01 ITU= 1 1 1 -1 -1 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00236 0.02365 0.02468 0.02945 Eigenvalues --- 0.03448 0.04423 0.04453 0.04486 0.05298 Eigenvalues --- 0.05596 0.06177 0.07024 0.07781 0.08665 Eigenvalues --- 0.09099 0.09532 0.10051 0.10338 0.10434 Eigenvalues --- 0.11041 0.11318 0.11462 0.11521 0.11910 Eigenvalues --- 0.13055 0.13587 0.13746 0.13797 0.15264 Eigenvalues --- 0.16561 0.18268 0.19566 0.23201 0.24682 Eigenvalues --- 0.24959 0.25074 0.25969 0.27304 0.28704 Eigenvalues --- 0.32117 1.08756 1.08859 1.09409 1.16576 Eigenvalue 1 is 6.31D-05 Eigenvector: D20 D21 D14 D17 D19 1 0.28366 0.26622 0.26485 0.26405 0.26068 D15 D18 D13 D16 D32 1 0.24742 0.24661 0.24188 0.24107 0.14680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.60398677D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40682 -0.70747 -0.88713 0.49900 0.68878 Iteration 1 RMS(Cart)= 0.00404497 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.61956 0.00004 0.00024 0.00013 0.00037 4.61993 R2 4.62076 -0.00003 -0.00019 -0.00006 -0.00025 4.62052 R3 3.89244 0.00002 0.00014 0.00003 0.00017 3.89261 R4 3.89383 -0.00002 -0.00012 -0.00002 -0.00015 3.89368 R5 3.89301 -0.00003 -0.00018 -0.00003 -0.00021 3.89280 R6 3.89339 0.00002 0.00009 0.00003 0.00011 3.89351 R7 4.23582 0.00000 -0.00006 0.00005 -0.00001 4.23582 R8 4.23522 0.00002 0.00031 -0.00005 0.00025 4.23548 R9 4.23423 -0.00003 -0.00008 -0.00023 -0.00031 4.23392 R10 4.23584 0.00001 0.00011 -0.00004 0.00008 4.23591 R11 4.23385 -0.00002 -0.00006 -0.00005 -0.00011 4.23373 R12 4.23524 0.00001 -0.00007 0.00011 0.00004 4.23529 R13 2.21729 -0.00002 0.00000 -0.00004 -0.00003 2.21725 R14 2.21606 0.00003 0.00003 0.00000 0.00003 2.21608 R15 2.21506 0.00009 0.00008 0.00000 0.00008 2.21514 R16 2.21596 0.00000 0.00001 -0.00002 0.00000 2.21596 A1 1.54799 0.00000 -0.00002 0.00005 0.00003 1.54802 A2 1.56984 -0.00005 0.00016 -0.00007 0.00009 1.56993 A3 1.59400 -0.00002 -0.00022 -0.00014 -0.00036 1.59364 A4 1.57230 0.00002 -0.00019 0.00003 -0.00016 1.57214 A5 1.54733 0.00006 0.00035 0.00022 0.00057 1.54790 A6 1.56874 0.00005 -0.00019 0.00021 0.00002 1.56876 A7 1.59387 -0.00004 -0.00011 -0.00013 -0.00024 1.59363 A8 1.57316 -0.00002 0.00019 -0.00018 0.00001 1.57317 A9 1.58074 -0.00002 -0.00031 -0.00016 -0.00048 1.58027 A10 1.57946 -0.00001 -0.00005 -0.00011 -0.00017 1.57930 A11 1.56219 0.00002 0.00023 0.00013 0.00035 1.56254 A12 1.56079 0.00001 0.00014 0.00015 0.00029 1.56108 A13 2.04487 -0.00002 0.00042 -0.00005 0.00036 2.04523 A14 2.05097 -0.00009 -0.00106 0.00001 -0.00104 2.04992 A15 2.09946 0.00005 0.00043 -0.00001 0.00043 2.09989 A16 1.72925 0.00005 0.00010 0.00012 0.00021 1.72947 A17 1.73568 -0.00001 0.00003 -0.00002 0.00002 1.73569 A18 1.73596 0.00004 0.00010 -0.00004 0.00007 1.73603 A19 2.04331 0.00004 -0.00018 0.00056 0.00039 2.04370 A20 2.10152 -0.00010 -0.00100 -0.00044 -0.00144 2.10008 A21 2.04982 0.00007 0.00121 -0.00006 0.00114 2.05097 A22 1.73530 0.00004 0.00015 0.00004 0.00021 1.73551 A23 1.72981 -0.00006 -0.00017 0.00000 -0.00018 1.72963 A24 1.73652 0.00001 -0.00001 -0.00008 -0.00010 1.73642 A25 3.14137 0.00003 -0.00006 0.00032 0.00026 3.14163 A26 3.14152 0.00002 0.00060 -0.00042 0.00018 3.14170 A27 3.14066 0.00006 0.00078 0.00001 0.00079 3.14146 A28 3.14177 0.00000 0.00006 -0.00005 0.00001 3.14178 A29 3.14027 0.00001 0.00029 -0.00012 0.00017 3.14044 A30 3.12189 0.00002 0.00036 0.00028 0.00064 3.12254 A31 3.13997 0.00000 0.00007 0.00004 0.00010 3.14007 A32 3.12149 0.00003 0.00059 0.00000 0.00059 3.12207 D1 1.00839 -0.00001 0.00393 -0.00044 0.00349 1.01188 D2 -1.04853 0.00001 0.00435 -0.00059 0.00376 -1.04477 D3 3.11828 0.00000 0.00482 -0.00053 0.00428 3.12256 D4 -0.57238 0.00001 0.00424 -0.00028 0.00397 -0.56841 D5 -2.62930 0.00003 0.00466 -0.00042 0.00424 -2.62505 D6 1.53751 0.00002 0.00513 -0.00037 0.00476 1.54227 D7 -2.13454 -0.00001 0.00401 -0.00041 0.00361 -2.13093 D8 2.09172 0.00001 0.00443 -0.00055 0.00389 2.09561 D9 -0.02465 0.00000 0.00490 -0.00049 0.00440 -0.02025 D10 2.58782 -0.00002 0.00388 -0.00056 0.00332 2.59115 D11 0.53090 -0.00001 0.00430 -0.00070 0.00360 0.53450 D12 -1.58547 -0.00001 0.00477 -0.00065 0.00412 -1.58135 D13 0.00646 -0.00001 0.00822 -0.00167 0.00654 0.01300 D14 -2.11109 0.00000 0.00923 -0.00192 0.00732 -2.10377 D15 2.04183 0.00002 0.00897 -0.00115 0.00781 2.04964 D16 -2.03035 -0.00002 0.00848 -0.00193 0.00654 -2.02381 D17 2.13529 -0.00001 0.00949 -0.00218 0.00732 2.14261 D18 0.00502 0.00001 0.00924 -0.00141 0.00781 0.01283 D19 2.12435 -0.00001 0.00912 -0.00176 0.00736 2.13172 D20 0.00680 0.00000 0.01013 -0.00201 0.00814 0.01495 D21 -2.12346 0.00002 0.00987 -0.00124 0.00863 -2.11483 D22 -1.00184 0.00000 0.00435 -0.00126 0.00310 -0.99875 D23 -3.11158 0.00000 0.00522 -0.00145 0.00376 -3.10782 D24 1.05354 0.00001 0.00498 -0.00083 0.00415 1.05770 D25 0.57895 -0.00002 0.00404 -0.00143 0.00262 0.58157 D26 -1.53079 -0.00002 0.00490 -0.00162 0.00328 -1.52750 D27 2.63434 -0.00001 0.00467 -0.00100 0.00367 2.63801 D28 2.14109 0.00000 0.00426 -0.00130 0.00297 2.14406 D29 0.03135 0.00000 0.00513 -0.00149 0.00364 0.03499 D30 -2.08671 0.00001 0.00489 -0.00087 0.00403 -2.08268 D31 -2.58125 0.00001 0.00440 -0.00115 0.00326 -2.57799 D32 1.59219 0.00001 0.00527 -0.00134 0.00393 1.59612 D33 -0.52587 0.00002 0.00503 -0.00072 0.00432 -0.52155 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.014933 0.001800 NO RMS Displacement 0.004045 0.001200 NO Predicted change in Energy=-4.378932D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004326 0.063501 -0.016925 2 15 0 -0.090562 -0.143038 2.417246 3 15 0 -0.012503 0.263162 -2.453773 4 6 0 -2.055196 0.085836 -0.048199 5 8 0 -3.228300 0.099601 -0.065969 6 6 0 0.004192 -1.989717 -0.189354 7 8 0 0.021221 -3.158190 -0.287365 8 6 0 2.063973 0.043670 0.014424 9 8 0 3.235995 0.033742 0.032214 10 6 0 0.041485 2.116258 0.155911 11 8 0 0.080113 3.284093 0.254589 12 17 0 -1.115808 -1.315939 -3.599940 13 17 0 1.911691 0.273105 -3.601271 14 17 0 -0.978748 2.082405 -3.336828 15 17 0 -1.202864 -1.900371 3.253233 16 17 0 -1.112156 1.496184 3.554263 17 17 0 1.797439 -0.299945 3.613340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444760 0.000000 3 P 2.445072 4.888549 0.000000 4 C 2.059880 3.160789 3.160826 0.000000 5 O 3.233200 4.008819 4.008705 1.173320 0.000000 6 C 2.060445 3.195867 3.194266 2.927272 3.850906 7 O 3.233065 4.051982 4.049705 3.859069 4.606691 8 C 2.059981 3.232713 3.232944 4.119860 5.293179 9 O 3.232180 4.097025 4.097012 5.292058 6.465377 10 C 2.060355 3.199295 3.201145 2.925806 3.848068 11 O 3.232905 4.056037 4.058303 3.857469 4.603189 12 Cl 3.999444 6.215573 2.241549 3.932211 4.353772 13 Cl 4.065650 6.356472 2.240395 5.328750 6.240831 14 Cl 4.008012 6.233043 2.241218 3.995010 4.437400 15 Cl 4.001004 2.241497 6.218340 3.946003 4.372571 16 Cl 4.006557 2.241318 6.231057 3.981976 4.419795 17 Cl 4.065239 2.240493 6.356323 5.329023 6.241395 6 7 8 9 10 6 C 0.000000 7 O 1.172700 0.000000 8 C 2.901531 3.809963 0.000000 9 O 3.819428 4.541512 1.172199 0.000000 10 C 4.120634 5.293080 2.899327 3.815373 0.000000 11 O 5.293007 6.465306 3.807062 4.535838 1.172633 12 Cl 3.652461 3.957255 5.002316 5.826866 5.217827 13 Cl 4.516646 5.131240 3.626166 3.874699 4.583808 14 Cl 5.239746 6.145160 4.964421 5.771613 3.638852 15 Cl 3.649160 3.951750 4.994137 5.815430 5.222558 16 Cl 5.235685 6.140508 4.972731 5.783596 3.642001 17 Cl 4.531175 5.151700 3.625094 3.873662 4.568942 11 12 13 14 15 11 O 0.000000 12 Cl 6.119470 0.000000 13 Cl 5.223828 3.419183 0.000000 14 Cl 3.932367 3.411270 3.420253 0.000000 15 Cl 6.125076 6.878599 7.836369 7.703352 0.000000 16 Cl 3.937762 7.687045 7.863920 6.917267 3.411075 17 Cl 5.203436 7.845423 7.238236 7.854148 3.419482 16 17 16 Cl 0.000000 17 Cl 3.419840 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 0.000072 0.056722 0.005024 2 15 0 2.444188 0.000877 -0.000491 3 15 0 -2.444362 0.001030 0.000810 4 6 0 -0.000132 -2.002950 -0.024273 5 8 0 -0.000291 -3.176166 -0.039918 6 6 0 -0.001676 0.105534 -2.054842 7 8 0 -0.002828 0.150413 -3.226682 8 6 0 0.000141 2.116457 0.036824 9 8 0 0.000019 3.288495 0.056268 10 6 0 0.001675 0.044936 2.065345 11 8 0 0.002656 0.055717 3.237928 12 17 0 -3.438075 -1.078270 -1.693944 13 17 0 -3.619247 1.908234 -0.039018 14 17 0 -3.459561 -1.022588 1.716804 15 17 0 3.440471 -1.055403 -1.708121 16 17 0 3.457654 -1.045482 1.702896 17 17 0 3.618940 1.908657 -0.012434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991627 0.1332372 0.1331268 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 996.0021940963 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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=85557634. 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) = -623.576030513 A.U. after 19 cycles Convg = 0.1980D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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 0.000011875 -0.000005057 -0.000034696 2 15 0.000035756 -0.000023397 0.000038963 3 15 0.000014340 -0.000005449 0.000016534 4 6 0.000005677 0.000003488 0.000002855 5 8 -0.000011809 -0.000000720 0.000001127 6 6 -0.000011737 0.000012604 0.000008103 7 8 -0.000004960 -0.000011189 0.000000253 8 6 -0.000023011 0.000001514 -0.000010352 9 8 0.000016604 -0.000002061 0.000004211 10 6 -0.000007002 0.000009199 -0.000004665 11 8 -0.000006722 -0.000001948 0.000000173 12 17 0.000000733 0.000005205 0.000002378 13 17 -0.000000079 0.000007838 -0.000000534 14 17 -0.000002808 0.000000467 -0.000004216 15 17 -0.000000205 0.000004817 -0.000005481 16 17 -0.000006889 0.000005914 -0.000014041 17 17 -0.000009762 -0.000001225 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038963 RMS 0.000012224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044522 RMS 0.000010764 Search for a local minimum. Step number 17 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.03D-07 DEPred=-4.38D-09 R= 1.83D+02 Trust test= 1.83D+02 RLast= 2.94D-02 DXMaxT set to 6.38D-01 ITU= 0 1 1 1 -1 -1 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00226 0.02279 0.02444 0.02687 Eigenvalues --- 0.03274 0.04175 0.04450 0.04493 0.04666 Eigenvalues --- 0.05703 0.06091 0.06720 0.07814 0.08703 Eigenvalues --- 0.09172 0.09499 0.09839 0.10116 0.10429 Eigenvalues --- 0.10982 0.11296 0.11399 0.11489 0.11929 Eigenvalues --- 0.12616 0.13658 0.13738 0.13814 0.14282 Eigenvalues --- 0.15685 0.17755 0.18851 0.23091 0.23884 Eigenvalues --- 0.24699 0.25057 0.25218 0.25981 0.27714 Eigenvalues --- 0.31571 1.08454 1.08836 1.08983 1.16045 Eigenvalue 1 is 6.31D-05 Eigenvector: D20 D14 D17 D21 D19 1 0.28371 0.26571 0.26464 0.26452 0.26085 D15 D18 D13 D16 D32 1 0.24652 0.24545 0.24286 0.24178 0.14810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.78642787D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30678 0.16387 -1.20966 0.85108 -0.11208 Iteration 1 RMS(Cart)= 0.00266334 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.61993 0.00002 0.00024 0.00013 0.00037 4.62030 R2 4.62052 -0.00001 -0.00017 -0.00013 -0.00030 4.62021 R3 3.89261 0.00001 0.00014 -0.00003 0.00011 3.89271 R4 3.89368 0.00000 -0.00010 0.00003 -0.00006 3.89361 R5 3.89280 -0.00001 -0.00015 0.00001 -0.00014 3.89266 R6 3.89351 0.00001 0.00011 -0.00003 0.00008 3.89358 R7 4.23582 -0.00001 0.00002 -0.00007 -0.00004 4.23577 R8 4.23548 0.00000 0.00015 -0.00013 0.00002 4.23550 R9 4.23392 -0.00001 -0.00014 -0.00012 -0.00026 4.23366 R10 4.23591 -0.00001 0.00004 -0.00007 -0.00003 4.23588 R11 4.23373 0.00000 -0.00010 0.00002 -0.00008 4.23366 R12 4.23529 0.00000 0.00011 -0.00001 0.00010 4.23539 R13 2.21725 0.00001 -0.00001 0.00000 -0.00001 2.21724 R14 2.21608 0.00001 0.00003 -0.00002 0.00001 2.21609 R15 2.21514 0.00002 0.00006 -0.00003 0.00004 2.21517 R16 2.21596 0.00000 0.00000 -0.00001 -0.00001 2.21594 A1 1.54802 0.00001 0.00000 0.00003 0.00003 1.54806 A2 1.56993 -0.00001 -0.00030 0.00005 -0.00025 1.56968 A3 1.59364 -0.00001 -0.00008 -0.00009 -0.00016 1.59348 A4 1.57214 0.00000 0.00015 0.00003 0.00018 1.57232 A5 1.54790 0.00002 0.00016 0.00011 0.00027 1.54817 A6 1.56876 0.00002 0.00029 0.00011 0.00041 1.56917 A7 1.59363 -0.00002 -0.00008 -0.00006 -0.00015 1.59349 A8 1.57317 -0.00001 -0.00017 -0.00020 -0.00037 1.57280 A9 1.58027 -0.00001 -0.00022 -0.00010 -0.00032 1.57994 A10 1.57930 -0.00001 -0.00010 -0.00017 -0.00027 1.57903 A11 1.56254 0.00001 0.00016 0.00014 0.00030 1.56284 A12 1.56108 0.00001 0.00016 0.00013 0.00029 1.56137 A13 2.04523 -0.00001 -0.00037 0.00008 -0.00028 2.04495 A14 2.04992 -0.00004 -0.00008 -0.00016 -0.00024 2.04968 A15 2.09989 0.00003 0.00025 0.00007 0.00032 2.10021 A16 1.72947 0.00002 0.00009 -0.00004 0.00005 1.72952 A17 1.73569 -0.00001 -0.00001 0.00004 0.00004 1.73573 A18 1.73603 0.00002 0.00015 0.00000 0.00015 1.73619 A19 2.04370 0.00000 0.00047 -0.00003 0.00044 2.04414 A20 2.10008 0.00000 -0.00038 0.00011 -0.00026 2.09982 A21 2.05097 0.00001 -0.00009 -0.00001 -0.00011 2.05086 A22 1.73551 0.00000 0.00016 0.00002 0.00019 1.73570 A23 1.72963 -0.00001 -0.00005 -0.00008 -0.00014 1.72949 A24 1.73642 0.00000 -0.00010 -0.00004 -0.00014 1.73628 A25 3.14163 0.00000 -0.00004 0.00004 0.00000 3.14164 A26 3.14170 0.00000 0.00035 -0.00025 0.00010 3.14180 A27 3.14146 0.00001 0.00021 0.00003 0.00024 3.14169 A28 3.14178 0.00000 0.00001 0.00005 0.00006 3.14184 A29 3.14044 0.00000 0.00005 0.00000 0.00006 3.14050 A30 3.12254 0.00001 0.00012 0.00039 0.00050 3.12304 A31 3.14007 0.00000 -0.00002 0.00014 0.00011 3.14018 A32 3.12207 0.00001 0.00030 0.00018 0.00048 3.12255 D1 1.01188 -0.00001 -0.00200 0.00033 -0.00166 1.01022 D2 -1.04477 0.00001 -0.00174 0.00045 -0.00129 -1.04605 D3 3.12256 0.00000 -0.00213 0.00054 -0.00159 3.12097 D4 -0.56841 0.00000 -0.00178 0.00043 -0.00135 -0.56976 D5 -2.62505 0.00002 -0.00153 0.00055 -0.00097 -2.62602 D6 1.54227 0.00001 -0.00192 0.00065 -0.00127 1.54100 D7 -2.13093 -0.00001 -0.00193 0.00029 -0.00164 -2.13257 D8 2.09561 0.00001 -0.00168 0.00041 -0.00127 2.09435 D9 -0.02025 0.00000 -0.00207 0.00050 -0.00157 -0.02181 D10 2.59115 -0.00002 -0.00210 0.00016 -0.00194 2.58921 D11 0.53450 0.00000 -0.00184 0.00028 -0.00156 0.53294 D12 -1.58135 -0.00001 -0.00223 0.00037 -0.00186 -1.58321 D13 0.01300 0.00000 -0.00416 -0.00060 -0.00477 0.00823 D14 -2.10377 -0.00001 -0.00457 -0.00078 -0.00534 -2.10911 D15 2.04964 0.00000 -0.00386 -0.00069 -0.00456 2.04508 D16 -2.02381 0.00000 -0.00399 -0.00055 -0.00455 -2.02835 D17 2.14261 -0.00001 -0.00440 -0.00072 -0.00512 2.13750 D18 0.01283 0.00000 -0.00369 -0.00064 -0.00433 0.00850 D19 2.13172 0.00000 -0.00439 -0.00034 -0.00472 2.12700 D20 0.01495 0.00000 -0.00479 -0.00051 -0.00529 0.00966 D21 -2.11483 0.00001 -0.00408 -0.00042 -0.00451 -2.11934 D22 -0.99875 0.00000 -0.00222 -0.00094 -0.00316 -1.00191 D23 -3.10782 0.00000 -0.00258 -0.00105 -0.00363 -3.11145 D24 1.05770 0.00000 -0.00198 -0.00109 -0.00306 1.05463 D25 0.58157 -0.00001 -0.00245 -0.00104 -0.00349 0.57807 D26 -1.52750 -0.00001 -0.00281 -0.00115 -0.00396 -1.53146 D27 2.63801 -0.00001 -0.00221 -0.00119 -0.00339 2.63462 D28 2.14406 0.00000 -0.00228 -0.00090 -0.00318 2.14088 D29 0.03499 0.00000 -0.00264 -0.00101 -0.00365 0.03134 D30 -2.08268 0.00000 -0.00204 -0.00105 -0.00308 -2.08577 D31 -2.57799 0.00001 -0.00213 -0.00077 -0.00290 -2.58089 D32 1.59612 0.00001 -0.00249 -0.00088 -0.00337 1.59275 D33 -0.52155 0.00000 -0.00189 -0.00092 -0.00280 -0.52435 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.012552 0.001800 NO RMS Displacement 0.002663 0.001200 NO Predicted change in Energy=-1.384831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004384 0.063309 -0.017061 2 15 0 -0.089933 -0.143049 2.417346 3 15 0 -0.012265 0.263207 -2.453730 4 6 0 -2.055195 0.086087 -0.047882 5 8 0 -3.228297 0.100053 -0.065403 6 6 0 0.003096 -1.989928 -0.188857 7 8 0 0.019012 -3.158462 -0.286395 8 6 0 2.063957 0.042968 0.014091 9 8 0 3.235993 0.032628 0.032040 10 6 0 0.041475 2.116153 0.155238 11 8 0 0.079637 3.284031 0.253521 12 17 0 -1.110356 -1.318499 -3.601281 13 17 0 1.912551 0.279747 -3.600027 14 17 0 -0.983434 2.079952 -3.336663 15 17 0 -1.205311 -1.898471 3.253189 16 17 0 -1.108767 1.497987 3.554239 17 17 0 1.797749 -0.303359 3.613234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444958 0.000000 3 P 2.444911 4.888605 0.000000 4 C 2.059936 3.161030 3.161177 0.000000 5 O 3.233251 4.009049 4.009188 1.173315 0.000000 6 C 2.060411 3.195608 3.194762 2.926820 3.850345 7 O 3.233042 4.051518 4.050449 3.858279 4.605624 8 C 2.059909 3.232565 3.232544 4.119844 5.293159 9 O 3.232128 4.096625 4.096754 5.292062 6.465376 10 C 2.060396 3.199749 3.200470 2.925483 3.847694 11 O 3.232944 4.056571 4.057466 3.856838 4.602374 12 Cl 3.999834 6.216656 2.241533 3.936017 4.358944 13 Cl 4.065168 6.355901 2.240354 5.329001 6.241328 14 Cl 4.007792 6.232873 2.241273 3.992524 4.434022 15 Cl 4.000810 2.241475 6.218130 3.944344 4.370312 16 Cl 4.006444 2.241328 6.230786 3.983022 4.421361 17 Cl 4.065666 2.240354 6.356508 5.329222 6.241493 6 7 8 9 10 6 C 0.000000 7 O 1.172706 0.000000 8 C 2.901896 3.810675 0.000000 9 O 3.819837 4.542403 1.172219 0.000000 10 C 4.120652 5.293119 2.899733 3.815914 0.000000 11 O 5.293033 6.465361 3.807800 4.536878 1.172627 12 Cl 3.651743 3.955932 5.000077 5.823857 5.218715 13 Cl 4.520346 5.136821 3.625029 3.873561 4.579883 14 Cl 5.238879 6.144104 4.966231 5.774362 3.639385 15 Cl 3.649150 3.951607 4.994903 5.816368 5.221972 16 Cl 5.235700 6.140429 4.971510 5.781878 3.641208 17 Cl 4.530032 5.150012 3.625553 3.873808 4.571244 11 12 13 14 15 11 O 0.000000 12 Cl 6.120364 0.000000 13 Cl 5.218729 3.419409 0.000000 14 Cl 3.933110 3.411100 3.420062 0.000000 15 Cl 6.124331 6.879618 7.837874 7.700859 0.000000 16 Cl 3.936622 7.689867 7.861043 6.916569 3.411141 17 Cl 5.206624 7.844540 7.237702 7.855967 3.419413 16 17 16 Cl 0.000000 17 Cl 3.419965 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 -0.000023 0.056656 0.004415 2 15 0 2.444304 0.001296 -0.000221 3 15 0 -2.444301 0.001170 0.000478 4 6 0 0.000146 -2.003218 -0.011627 5 8 0 0.000194 -3.176505 -0.019773 6 6 0 -0.000848 0.091546 -2.055701 7 8 0 -0.001350 0.128050 -3.227838 8 6 0 -0.000064 2.116482 0.022913 9 8 0 0.000030 3.288642 0.034689 10 6 0 0.000767 0.057573 2.064811 11 8 0 0.001205 0.075154 3.237306 12 17 0 -3.439061 -1.083358 -1.690298 13 17 0 -3.618499 1.908632 -0.044650 14 17 0 -3.459343 -1.016636 1.720089 15 17 0 3.440535 -1.068691 -1.699297 16 17 0 3.457204 -1.031777 1.711603 17 17 0 3.619182 1.908681 -0.027256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991649 0.1332385 0.1331280 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 996.0062823358 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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=85557634. 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) = -623.576030596 A.U. after 13 cycles Convg = 0.6478D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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 -0.000017948 0.000013397 0.000011182 2 15 -0.000000737 -0.000003104 -0.000005916 3 15 0.000005509 -0.000007992 0.000001919 4 6 0.000021831 0.000000586 -0.000005422 5 8 -0.000016103 0.000000280 0.000002334 6 6 -0.000004930 -0.000003840 -0.000002179 7 8 0.000001601 0.000000928 -0.000000795 8 6 0.000019251 -0.000006954 0.000002544 9 8 -0.000012789 0.000001446 -0.000002383 10 6 -0.000002193 -0.000006175 -0.000001116 11 8 -0.000000709 0.000005622 0.000002086 12 17 0.000004083 -0.000000217 -0.000000564 13 17 0.000003290 0.000002667 -0.000012428 14 17 -0.000003387 0.000001513 0.000004885 15 17 -0.000000243 -0.000000547 0.000003188 16 17 -0.000001543 0.000001333 -0.000002740 17 17 0.000005018 0.000001056 0.000005404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021831 RMS 0.000007100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026984 RMS 0.000006010 Search for a local minimum. Step number 18 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -8.35D-08 DEPred=-1.38D-07 R= 6.03D-01 Trust test= 6.03D-01 RLast= 1.93D-02 DXMaxT set to 6.38D-01 ITU= 0 0 1 1 1 -1 -1 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00194 0.02251 0.02340 0.02646 Eigenvalues --- 0.03373 0.04091 0.04451 0.04495 0.04629 Eigenvalues --- 0.05674 0.06151 0.06798 0.07790 0.08703 Eigenvalues --- 0.09273 0.09631 0.09937 0.10105 0.10461 Eigenvalues --- 0.11121 0.11333 0.11425 0.11506 0.11900 Eigenvalues --- 0.12905 0.13704 0.13777 0.13832 0.14869 Eigenvalues --- 0.15811 0.17874 0.18577 0.23237 0.23497 Eigenvalues --- 0.24857 0.25084 0.25652 0.26043 0.27779 Eigenvalues --- 0.31574 1.08664 1.08867 1.09419 1.16359 Eigenvalue 1 is 6.21D-05 Eigenvector: D20 D14 D17 D21 D19 1 0.28361 0.26600 0.26523 0.26393 0.25989 D15 D18 D13 D16 D32 1 0.24632 0.24554 0.24228 0.24150 0.15163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.27576016D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35337 -0.54338 0.34327 -0.30211 0.14885 Iteration 1 RMS(Cart)= 0.00420251 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62030 0.00000 0.00007 0.00000 0.00007 4.62037 R2 4.62021 0.00001 -0.00008 0.00008 0.00000 4.62022 R3 3.89271 -0.00001 0.00002 -0.00003 -0.00001 3.89270 R4 3.89361 0.00000 0.00000 0.00001 0.00001 3.89362 R5 3.89266 0.00001 -0.00002 0.00004 0.00002 3.89268 R6 3.89358 0.00000 0.00002 0.00001 0.00002 3.89361 R7 4.23577 0.00000 0.00001 0.00006 0.00007 4.23585 R8 4.23550 0.00000 -0.00004 0.00004 -0.00001 4.23549 R9 4.23366 0.00001 -0.00003 0.00004 0.00000 4.23366 R10 4.23588 0.00000 -0.00003 0.00002 -0.00001 4.23588 R11 4.23366 0.00001 -0.00002 0.00007 0.00005 4.23370 R12 4.23539 0.00000 0.00005 0.00007 0.00012 4.23552 R13 2.21724 0.00002 0.00000 0.00001 0.00001 2.21726 R14 2.21609 0.00000 0.00000 0.00000 0.00000 2.21609 R15 2.21517 -0.00001 0.00000 0.00000 0.00000 2.21518 R16 2.21594 0.00001 0.00000 0.00001 0.00001 2.21595 A1 1.54806 0.00000 -0.00001 0.00002 0.00002 1.54807 A2 1.56968 0.00001 -0.00027 0.00003 -0.00024 1.56944 A3 1.59348 0.00000 0.00003 -0.00002 0.00000 1.59348 A4 1.57232 -0.00001 0.00024 -0.00004 0.00020 1.57252 A5 1.54817 0.00000 -0.00005 0.00003 -0.00002 1.54815 A6 1.56917 0.00000 0.00030 0.00004 0.00034 1.56951 A7 1.59349 0.00000 0.00003 -0.00003 0.00000 1.59348 A8 1.57280 0.00000 -0.00028 -0.00003 -0.00030 1.57250 A9 1.57994 0.00000 -0.00003 -0.00004 -0.00006 1.57988 A10 1.57903 0.00000 -0.00005 -0.00001 -0.00006 1.57897 A11 1.56284 0.00000 0.00003 0.00000 0.00003 1.56287 A12 1.56137 0.00000 0.00004 0.00006 0.00010 1.56147 A13 2.04495 0.00001 -0.00045 0.00002 -0.00043 2.04452 A14 2.04968 -0.00001 0.00034 -0.00003 0.00031 2.04999 A15 2.10021 0.00001 0.00007 0.00000 0.00007 2.10028 A16 1.72952 0.00000 -0.00002 0.00002 0.00000 1.72952 A17 1.73573 -0.00001 -0.00001 0.00001 0.00000 1.73573 A18 1.73619 0.00000 0.00008 -0.00003 0.00006 1.73624 A19 2.04414 0.00000 0.00031 0.00023 0.00053 2.04467 A20 2.09982 0.00003 0.00023 -0.00001 0.00022 2.10004 A21 2.05086 -0.00002 -0.00054 -0.00016 -0.00071 2.05016 A22 1.73570 -0.00002 0.00007 -0.00005 0.00002 1.73572 A23 1.72949 0.00001 -0.00004 0.00000 -0.00004 1.72945 A24 1.73628 0.00000 -0.00005 -0.00001 -0.00006 1.73623 A25 3.14164 -0.00001 -0.00007 0.00007 -0.00001 3.14163 A26 3.14180 0.00000 0.00009 -0.00002 0.00007 3.14187 A27 3.14169 -0.00001 -0.00006 0.00007 0.00001 3.14170 A28 3.14184 0.00000 0.00005 -0.00004 0.00001 3.14185 A29 3.14050 0.00000 0.00000 0.00001 0.00000 3.14050 A30 3.12304 0.00000 0.00001 0.00005 0.00006 3.12310 A31 3.14018 0.00000 0.00001 0.00001 0.00001 3.14020 A32 3.12255 0.00000 0.00006 0.00009 0.00015 3.12270 D1 1.01022 0.00000 -0.00334 0.00031 -0.00303 1.00718 D2 -1.04605 0.00000 -0.00321 0.00029 -0.00293 -1.04898 D3 3.12097 0.00000 -0.00374 0.00036 -0.00338 3.11759 D4 -0.56976 0.00000 -0.00332 0.00035 -0.00298 -0.57273 D5 -2.62602 0.00000 -0.00320 0.00032 -0.00287 -2.62890 D6 1.54100 0.00000 -0.00372 0.00039 -0.00333 1.53767 D7 -2.13257 0.00000 -0.00335 0.00035 -0.00300 -2.13557 D8 2.09435 0.00000 -0.00322 0.00033 -0.00289 2.09145 D9 -0.02181 0.00000 -0.00375 0.00040 -0.00335 -0.02516 D10 2.58921 0.00000 -0.00340 0.00030 -0.00310 2.58611 D11 0.53294 0.00000 -0.00327 0.00027 -0.00299 0.52995 D12 -1.58321 0.00000 -0.00379 0.00034 -0.00345 -1.58667 D13 0.00823 0.00000 -0.00719 -0.00039 -0.00757 0.00066 D14 -2.10911 0.00000 -0.00795 -0.00056 -0.00851 -2.11762 D15 2.04508 0.00000 -0.00746 -0.00031 -0.00777 2.03731 D16 -2.02835 0.00000 -0.00704 -0.00044 -0.00748 -2.03583 D17 2.13750 0.00000 -0.00780 -0.00061 -0.00841 2.12908 D18 0.00850 0.00000 -0.00731 -0.00036 -0.00768 0.00083 D19 2.12700 0.00000 -0.00764 -0.00032 -0.00796 2.11904 D20 0.00966 0.00000 -0.00841 -0.00049 -0.00890 0.00076 D21 -2.11934 0.00000 -0.00792 -0.00024 -0.00816 -2.12749 D22 -1.00191 0.00000 -0.00391 -0.00071 -0.00462 -1.00653 D23 -3.11145 0.00000 -0.00455 -0.00084 -0.00539 -3.11684 D24 1.05463 0.00000 -0.00416 -0.00066 -0.00482 1.04982 D25 0.57807 0.00000 -0.00394 -0.00074 -0.00469 0.57339 D26 -1.53146 0.00000 -0.00458 -0.00088 -0.00546 -1.53693 D27 2.63462 0.00000 -0.00419 -0.00069 -0.00489 2.62973 D28 2.14088 0.00000 -0.00390 -0.00075 -0.00465 2.13623 D29 0.03134 0.00000 -0.00454 -0.00088 -0.00543 0.02591 D30 -2.08577 0.00000 -0.00415 -0.00070 -0.00485 -2.09062 D31 -2.58089 0.00000 -0.00387 -0.00069 -0.00456 -2.58546 D32 1.59275 0.00000 -0.00451 -0.00083 -0.00534 1.58742 D33 -0.52435 0.00000 -0.00412 -0.00064 -0.00476 -0.52911 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.018255 0.001800 NO RMS Displacement 0.004203 0.001200 NO Predicted change in Energy=-6.918357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004488 0.063182 -0.017077 2 15 0 -0.089850 -0.142796 2.417399 3 15 0 -0.012135 0.262977 -2.453756 4 6 0 -2.055080 0.086489 -0.047911 5 8 0 -3.228184 0.100752 -0.065431 6 6 0 0.002536 -1.990125 -0.188083 7 8 0 0.018017 -3.158709 -0.285093 8 6 0 2.064063 0.042251 0.014041 9 8 0 3.236097 0.031562 0.031979 10 6 0 0.041986 2.116091 0.154512 11 8 0 0.080245 3.284003 0.252380 12 17 0 -1.102628 -1.322955 -3.602712 13 17 0 1.912830 0.289408 -3.599666 14 17 0 -0.991590 2.075853 -3.335655 15 17 0 -1.210969 -1.894856 3.252721 16 17 0 -1.103045 1.501169 3.555095 17 17 0 1.797516 -0.309938 3.612852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444995 0.000000 3 P 2.444913 4.888644 0.000000 4 C 2.059931 3.161085 3.161149 0.000000 5 O 3.233252 4.009102 4.009163 1.173321 0.000000 6 C 2.060417 3.195262 3.195303 2.926731 3.850242 7 O 3.233049 4.051029 4.051166 3.858147 4.605449 8 C 2.059917 3.232602 3.232544 4.119847 5.293167 9 O 3.232137 4.096652 4.096761 5.292066 6.465386 10 C 2.060409 3.200095 3.200004 2.925397 3.847594 11 O 3.232961 4.056993 4.056884 3.856669 4.602152 12 Cl 4.000482 6.217735 2.241529 3.940851 4.365465 13 Cl 4.065451 6.356304 2.240379 5.329207 6.241509 14 Cl 4.006991 6.231627 2.241339 3.987210 4.426934 15 Cl 4.000354 2.241514 6.217502 3.941119 4.365975 16 Cl 4.006850 2.241324 6.231331 3.986144 4.425561 17 Cl 4.065778 2.240356 6.356634 5.329244 6.241481 6 7 8 9 10 6 C 0.000000 7 O 1.172706 0.000000 8 C 2.901948 3.810765 0.000000 9 O 3.819891 4.542512 1.172220 0.000000 10 C 4.120672 5.293142 2.899887 3.816101 0.000000 11 O 5.293059 6.465392 3.808057 4.537219 1.172630 12 Cl 3.650506 3.953787 4.997261 5.819814 5.220528 13 Cl 4.525969 5.144533 3.625304 3.873805 4.575006 14 Cl 5.237144 6.142140 4.969207 5.778705 3.640215 15 Cl 3.649767 3.952703 4.996726 5.818992 5.220775 16 Cl 5.236680 6.141521 4.969716 5.779294 3.640493 17 Cl 4.526818 5.145492 3.625814 3.874117 4.574671 11 12 13 14 15 11 O 0.000000 12 Cl 6.122499 0.000000 13 Cl 5.211931 3.419461 0.000000 14 Cl 3.934775 3.411091 3.420051 0.000000 15 Cl 6.122897 6.880099 7.841195 7.695541 0.000000 16 Cl 3.935302 7.694795 7.858401 6.915571 3.411167 17 Cl 5.211353 7.842282 7.238295 7.858299 3.419451 16 17 16 Cl 0.000000 17 Cl 3.420043 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 -0.000023 0.056741 0.004425 2 15 0 2.444341 0.001375 0.000129 3 15 0 -2.444303 0.001289 0.000088 4 6 0 0.000096 -2.003074 -0.017415 5 8 0 0.000125 -3.176339 -0.028867 6 6 0 0.000061 0.097304 -2.055592 7 8 0 0.000157 0.136980 -3.227627 8 6 0 -0.000057 2.116516 0.028655 9 8 0 0.000052 3.288639 0.043681 10 6 0 -0.000059 0.051729 2.064828 11 8 0 -0.000099 0.065802 3.237373 12 17 0 -3.440143 -1.070379 -1.698231 13 17 0 -3.618942 1.908815 -0.029354 14 17 0 -3.457947 -1.029979 1.712575 15 17 0 3.439956 -1.069209 -1.698985 16 17 0 3.457623 -1.031360 1.711926 17 17 0 3.619353 1.908666 -0.027841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991622 0.1332366 0.1331260 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 996.0016303364 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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=85557634. 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) = -623.576030717 A.U. after 12 cycles Convg = 0.4941D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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 -0.000008424 0.000008352 0.000011725 2 15 -0.000010724 -0.000002114 -0.000010460 3 15 -0.000003673 -0.000002208 -0.000006262 4 6 0.000009299 0.000002844 -0.000004227 5 8 -0.000004102 -0.000001051 0.000001572 6 6 -0.000002952 -0.000007201 -0.000002633 7 8 0.000002053 0.000006363 -0.000001140 8 6 0.000018136 -0.000003912 0.000005662 9 8 -0.000013750 -0.000000019 -0.000003503 10 6 -0.000001717 -0.000004686 -0.000000331 11 8 0.000001725 0.000000793 0.000001103 12 17 0.000006127 0.000001615 0.000002953 13 17 -0.000001019 0.000001255 -0.000004738 14 17 0.000001162 -0.000002542 0.000005224 15 17 0.000004617 0.000002323 0.000004666 16 17 0.000001168 -0.000001105 -0.000001772 17 17 0.000002074 0.000001295 0.000002161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018136 RMS 0.000005588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015863 RMS 0.000004729 Search for a local minimum. Step number 19 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.21D-07 DEPred=-6.92D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 3.16D-02 DXMaxT set to 6.38D-01 ITU= 0 0 0 1 1 1 -1 -1 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00145 0.02283 0.02414 0.02646 Eigenvalues --- 0.03452 0.04258 0.04452 0.04494 0.04646 Eigenvalues --- 0.05706 0.06197 0.06797 0.07982 0.08685 Eigenvalues --- 0.09192 0.09577 0.10011 0.10177 0.10460 Eigenvalues --- 0.11085 0.11347 0.11421 0.11510 0.11893 Eigenvalues --- 0.12793 0.13712 0.13771 0.13851 0.14750 Eigenvalues --- 0.15897 0.18045 0.18147 0.23143 0.23346 Eigenvalues --- 0.24987 0.25088 0.25869 0.26020 0.27782 Eigenvalues --- 0.31641 1.08689 1.08890 1.09264 1.16509 Eigenvalue 1 is 6.57D-05 Eigenvector: D20 D17 D14 D21 D19 1 0.28179 0.26651 0.26612 0.26021 0.25692 D18 D15 D16 D13 D29 1 0.24494 0.24455 0.24165 0.24126 0.16309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.87986058D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24769 -0.04363 -0.33128 0.11876 0.00846 Iteration 1 RMS(Cart)= 0.00201697 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62037 -0.00001 0.00005 -0.00004 0.00002 4.62039 R2 4.62022 0.00000 -0.00003 0.00001 -0.00002 4.62019 R3 3.89270 -0.00001 0.00000 -0.00002 -0.00002 3.89269 R4 3.89362 0.00000 0.00001 -0.00001 0.00000 3.89363 R5 3.89268 0.00000 0.00000 0.00002 0.00002 3.89270 R6 3.89361 0.00000 0.00001 -0.00001 0.00000 3.89360 R7 4.23585 0.00000 0.00001 -0.00002 -0.00001 4.23584 R8 4.23549 0.00000 -0.00003 0.00000 -0.00003 4.23546 R9 4.23366 0.00000 -0.00002 -0.00001 -0.00003 4.23363 R10 4.23588 -0.00001 -0.00002 -0.00005 -0.00006 4.23581 R11 4.23370 0.00000 0.00001 -0.00003 -0.00002 4.23369 R12 4.23552 0.00000 0.00005 -0.00003 0.00001 4.23553 R13 2.21726 0.00000 0.00001 0.00000 0.00000 2.21726 R14 2.21609 -0.00001 0.00000 0.00000 0.00000 2.21609 R15 2.21518 -0.00001 0.00000 0.00000 0.00000 2.21517 R16 2.21595 0.00000 0.00000 0.00000 0.00000 2.21595 A1 1.54807 0.00000 0.00001 0.00000 0.00001 1.54809 A2 1.56944 0.00001 -0.00011 0.00004 -0.00006 1.56938 A3 1.59348 0.00000 0.00001 -0.00001 0.00000 1.59348 A4 1.57252 -0.00001 0.00009 -0.00003 0.00005 1.57257 A5 1.54815 -0.00001 -0.00001 0.00001 -0.00001 1.54815 A6 1.56951 -0.00001 0.00015 0.00002 0.00017 1.56968 A7 1.59348 0.00000 -0.00001 0.00000 0.00000 1.59348 A8 1.57250 0.00000 -0.00013 -0.00004 -0.00017 1.57233 A9 1.57988 0.00000 -0.00002 -0.00003 -0.00005 1.57983 A10 1.57897 0.00000 -0.00005 0.00001 -0.00005 1.57892 A11 1.56287 0.00000 0.00003 -0.00001 0.00002 1.56289 A12 1.56147 0.00000 0.00005 0.00003 0.00008 1.56155 A13 2.04452 0.00002 -0.00018 0.00009 -0.00009 2.04443 A14 2.04999 0.00000 0.00013 -0.00007 0.00006 2.05006 A15 2.10028 0.00000 0.00003 0.00000 0.00003 2.10030 A16 1.72952 0.00000 -0.00002 0.00003 0.00002 1.72954 A17 1.73573 -0.00001 0.00001 -0.00004 -0.00003 1.73571 A18 1.73624 0.00000 0.00003 -0.00002 0.00002 1.73626 A19 2.04467 0.00000 0.00015 0.00007 0.00022 2.04490 A20 2.10004 0.00001 0.00018 -0.00005 0.00012 2.10016 A21 2.05016 -0.00001 -0.00031 -0.00003 -0.00034 2.04982 A22 1.73572 -0.00001 0.00001 0.00000 0.00002 1.73574 A23 1.72945 0.00001 -0.00001 0.00004 0.00003 1.72948 A24 1.73623 0.00000 -0.00003 -0.00003 -0.00006 1.73617 A25 3.14163 0.00000 -0.00003 0.00002 -0.00001 3.14162 A26 3.14187 0.00000 0.00001 -0.00001 0.00000 3.14187 A27 3.14170 -0.00001 -0.00005 0.00002 -0.00003 3.14168 A28 3.14185 0.00000 0.00001 -0.00002 -0.00001 3.14184 A29 3.14050 0.00000 -0.00001 0.00007 0.00006 3.14056 A30 3.12310 0.00000 0.00004 -0.00003 0.00002 3.12312 A31 3.14020 0.00000 0.00001 0.00004 0.00006 3.14025 A32 3.12270 0.00000 0.00007 0.00001 0.00008 3.12278 D1 1.00718 0.00000 -0.00130 0.00046 -0.00083 1.00635 D2 -1.04898 0.00000 -0.00123 0.00040 -0.00083 -1.04981 D3 3.11759 0.00000 -0.00144 0.00049 -0.00094 3.11665 D4 -0.57273 0.00000 -0.00128 0.00049 -0.00078 -0.57351 D5 -2.62890 0.00000 -0.00121 0.00043 -0.00078 -2.62968 D6 1.53767 0.00000 -0.00142 0.00052 -0.00089 1.53678 D7 -2.13557 0.00000 -0.00130 0.00050 -0.00080 -2.13637 D8 2.09145 0.00000 -0.00123 0.00044 -0.00080 2.09066 D9 -0.02516 0.00000 -0.00144 0.00053 -0.00091 -0.02607 D10 2.58611 0.00000 -0.00135 0.00047 -0.00088 2.58524 D11 0.52995 0.00000 -0.00129 0.00041 -0.00088 0.52907 D12 -1.58667 0.00000 -0.00149 0.00050 -0.00099 -1.58766 D13 0.00066 0.00000 -0.00320 -0.00020 -0.00339 -0.00273 D14 -2.11762 0.00000 -0.00360 -0.00027 -0.00387 -2.12149 D15 2.03731 0.00000 -0.00335 -0.00010 -0.00345 2.03387 D16 -2.03583 0.00000 -0.00313 -0.00026 -0.00339 -2.03922 D17 2.12908 0.00000 -0.00353 -0.00034 -0.00387 2.12521 D18 0.00083 0.00000 -0.00328 -0.00017 -0.00345 -0.00262 D19 2.11904 0.00000 -0.00335 -0.00013 -0.00348 2.11556 D20 0.00076 0.00000 -0.00375 -0.00020 -0.00395 -0.00319 D21 -2.12749 0.00000 -0.00350 -0.00003 -0.00353 -2.13102 D22 -1.00653 0.00000 -0.00193 -0.00066 -0.00259 -1.00912 D23 -3.11684 0.00000 -0.00226 -0.00069 -0.00295 -3.11979 D24 1.04982 0.00000 -0.00208 -0.00056 -0.00265 1.04717 D25 0.57339 0.00000 -0.00196 -0.00069 -0.00265 0.57074 D26 -1.53693 0.00000 -0.00229 -0.00072 -0.00301 -1.53993 D27 2.62973 0.00000 -0.00211 -0.00059 -0.00270 2.62703 D28 2.13623 0.00000 -0.00193 -0.00070 -0.00263 2.13360 D29 0.02591 0.00000 -0.00226 -0.00073 -0.00299 0.02292 D30 -2.09062 0.00000 -0.00208 -0.00060 -0.00268 -2.09330 D31 -2.58546 0.00000 -0.00188 -0.00067 -0.00255 -2.58801 D32 1.58742 0.00000 -0.00221 -0.00070 -0.00291 1.58450 D33 -0.52911 0.00000 -0.00203 -0.00057 -0.00260 -0.53172 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009807 0.001800 NO RMS Displacement 0.002017 0.001200 NO Predicted change in Energy=-2.136824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004535 0.063067 -0.017086 2 15 0 -0.089820 -0.142670 2.417418 3 15 0 -0.012058 0.262922 -2.453749 4 6 0 -2.055018 0.086905 -0.047919 5 8 0 -3.228121 0.101421 -0.065432 6 6 0 0.001944 -1.990266 -0.187786 7 8 0 0.017045 -3.158868 -0.284619 8 6 0 2.064115 0.041534 0.013997 9 8 0 3.236145 0.030457 0.031880 10 6 0 0.042475 2.115991 0.154204 11 8 0 0.080914 3.283911 0.251911 12 17 0 -1.098490 -1.325243 -3.603401 13 17 0 1.912946 0.294598 -3.599443 14 17 0 -0.995814 2.073754 -3.335079 15 17 0 -1.212814 -1.893523 3.252739 16 17 0 -1.101099 1.502380 3.555221 17 17 0 1.797413 -0.312012 3.612741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445003 0.000000 3 P 2.444902 4.888642 0.000000 4 C 2.059922 3.161106 3.161121 0.000000 5 O 3.233245 4.009122 4.009140 1.173324 0.000000 6 C 2.060418 3.195172 3.195565 2.926653 3.850122 7 O 3.233048 4.050910 4.051496 3.858046 4.605282 8 C 2.059927 3.232616 3.232534 4.119848 5.293171 9 O 3.232145 4.096683 4.096732 5.292066 6.465388 10 C 2.060406 3.200186 3.199728 2.925324 3.847536 11 O 3.232960 4.057096 4.056552 3.856547 4.602029 12 Cl 4.000716 6.218212 2.241496 3.943421 4.368973 13 Cl 4.065578 6.356485 2.240371 5.329278 6.241565 14 Cl 4.006574 6.230938 2.241346 3.984333 4.423109 15 Cl 4.000242 2.241509 6.217401 3.940272 4.364805 16 Cl 4.006922 2.241309 6.231371 3.986997 4.426741 17 Cl 4.065801 2.240340 6.356653 5.329239 6.241464 6 7 8 9 10 6 C 0.000000 7 O 1.172704 0.000000 8 C 2.901978 3.810806 0.000000 9 O 3.819899 4.542529 1.172218 0.000000 10 C 4.120673 5.293141 2.900010 3.816273 0.000000 11 O 5.293063 6.465396 3.808241 4.537495 1.172631 12 Cl 3.649608 3.952330 4.995570 5.817409 5.221446 13 Cl 4.529010 5.148682 3.625444 3.873903 4.572309 14 Cl 5.236147 6.140971 4.970855 5.781085 3.640731 15 Cl 3.649960 3.953043 4.997215 5.819697 5.220428 16 Cl 5.236925 6.141811 4.969197 5.778596 3.640219 17 Cl 4.525953 5.144289 3.625890 3.874248 4.575640 11 12 13 14 15 11 O 0.000000 12 Cl 6.123621 0.000000 13 Cl 5.208192 3.419452 0.000000 14 Cl 3.935775 3.411118 3.419967 0.000000 15 Cl 6.122461 6.880601 7.842873 7.693226 0.000000 16 Cl 3.934827 7.696839 7.856998 6.914751 3.411178 17 Cl 5.212697 7.841276 7.238572 7.859147 3.419393 16 17 16 Cl 0.000000 17 Cl 3.420043 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 -0.000026 0.056770 0.004407 2 15 0 2.444347 0.001408 0.000280 3 15 0 -2.444295 0.001339 -0.000062 4 6 0 0.000065 -2.002984 -0.021866 5 8 0 0.000088 -3.176224 -0.035893 6 6 0 0.000426 0.101662 -2.055522 7 8 0 0.000735 0.143786 -3.227469 8 6 0 -0.000060 2.116499 0.032998 9 8 0 0.000017 3.288587 0.050456 10 6 0 -0.000419 0.047230 2.064792 11 8 0 -0.000653 0.058655 3.237367 12 17 0 -3.440658 -1.062136 -1.703173 13 17 0 -3.619168 1.908838 -0.019694 14 17 0 -3.457170 -1.038299 1.707822 15 17 0 3.439940 -1.066975 -1.700224 16 17 0 3.457579 -1.033551 1.710744 17 17 0 3.619402 1.908688 -0.025269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991643 0.1332368 0.1331269 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 996.0034124185 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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=85557634. 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) = -623.576030760 A.U. after 11 cycles Convg = 0.7834D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. 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 -0.000007406 0.000009653 0.000012960 2 15 -0.000012499 -0.000001088 -0.000014795 3 15 -0.000004967 -0.000001476 -0.000004496 4 6 0.000004515 0.000000784 -0.000003540 5 8 -0.000000785 -0.000000311 0.000001147 6 6 0.000001516 -0.000005716 -0.000003001 7 8 0.000001187 0.000005140 -0.000000534 8 6 0.000012468 -0.000004166 0.000004932 9 8 -0.000010196 0.000000031 -0.000002695 10 6 0.000001944 -0.000005586 0.000001398 11 8 0.000002165 0.000002006 0.000000155 12 17 0.000002617 -0.000000016 -0.000001161 13 17 0.000001909 0.000000068 -0.000003057 14 17 -0.000000470 -0.000001420 0.000003811 15 17 0.000002620 0.000000571 0.000005713 16 17 0.000000116 -0.000000343 0.000000634 17 17 0.000005266 0.000001871 0.000002530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014795 RMS 0.000005082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016033 RMS 0.000004131 Search for a local minimum. Step number 20 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.27D-08 DEPred=-2.14D-08 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.47D-02 DXMaxT set to 6.38D-01 ITU= 0 0 0 0 1 1 1 -1 -1 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00074 0.02293 0.02403 0.02660 Eigenvalues --- 0.03411 0.04322 0.04455 0.04494 0.04848 Eigenvalues --- 0.05798 0.06304 0.06987 0.08285 0.08741 Eigenvalues --- 0.09076 0.09518 0.09953 0.10171 0.10482 Eigenvalues --- 0.11013 0.11378 0.11401 0.11514 0.11915 Eigenvalues --- 0.12688 0.13696 0.13749 0.13828 0.14606 Eigenvalues --- 0.15848 0.17578 0.18305 0.22683 0.23355 Eigenvalues --- 0.24759 0.25044 0.25497 0.26149 0.27741 Eigenvalues --- 0.31598 1.08501 1.08867 1.09132 1.16227 Eigenvalue 1 is 7.20D-05 Eigenvector: D20 D17 D14 D21 D19 1 0.27727 0.26677 0.26644 0.25103 0.24727 D18 D15 D16 D13 D29 1 0.24052 0.24020 0.23677 0.23644 0.18539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.32146806D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.15222 -1.09749 -0.19739 0.20373 -0.06107 Iteration 1 RMS(Cart)= 0.00219522 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62039 -0.00001 -0.00001 0.00002 0.00001 4.62040 R2 4.62019 0.00000 0.00000 0.00001 0.00001 4.62021 R3 3.89269 0.00000 -0.00002 0.00000 -0.00002 3.89267 R4 3.89363 0.00000 0.00000 0.00001 0.00001 3.89364 R5 3.89270 0.00000 0.00003 0.00000 0.00003 3.89273 R6 3.89360 0.00000 -0.00001 0.00001 0.00000 3.89360 R7 4.23584 0.00000 0.00000 0.00000 0.00000 4.23584 R8 4.23546 0.00000 -0.00002 0.00003 0.00001 4.23548 R9 4.23363 0.00001 -0.00002 0.00002 0.00001 4.23364 R10 4.23581 0.00000 -0.00006 0.00004 -0.00003 4.23579 R11 4.23369 0.00000 -0.00001 0.00004 0.00003 4.23372 R12 4.23553 0.00000 0.00001 0.00004 0.00005 4.23558 R13 2.21726 0.00000 0.00000 0.00000 0.00001 2.21727 R14 2.21609 -0.00001 0.00000 0.00000 -0.00001 2.21608 R15 2.21517 -0.00001 0.00000 0.00000 0.00000 2.21517 R16 2.21595 0.00000 0.00000 0.00000 0.00001 2.21596 A1 1.54809 0.00000 0.00001 0.00001 0.00003 1.54811 A2 1.56938 0.00001 -0.00004 0.00009 0.00005 1.56943 A3 1.59348 0.00000 0.00000 -0.00003 -0.00003 1.59345 A4 1.57257 -0.00001 0.00004 -0.00009 -0.00005 1.57252 A5 1.54815 -0.00001 -0.00002 0.00004 0.00003 1.54817 A6 1.56968 0.00000 0.00016 0.00003 0.00019 1.56988 A7 1.59348 0.00000 0.00000 -0.00003 -0.00003 1.59345 A8 1.57233 0.00000 -0.00016 -0.00004 -0.00020 1.57213 A9 1.57983 0.00000 -0.00004 -0.00005 -0.00009 1.57974 A10 1.57892 0.00000 -0.00003 -0.00001 -0.00004 1.57888 A11 1.56289 0.00000 0.00000 -0.00001 -0.00001 1.56288 A12 1.56155 0.00000 0.00007 0.00006 0.00014 1.56168 A13 2.04443 0.00002 -0.00007 0.00016 0.00009 2.04452 A14 2.05006 0.00000 0.00006 -0.00017 -0.00011 2.04994 A15 2.10030 -0.00001 0.00001 0.00001 0.00003 2.10033 A16 1.72954 -0.00001 0.00003 -0.00002 0.00001 1.72955 A17 1.73571 -0.00001 -0.00004 0.00003 -0.00001 1.73570 A18 1.73626 0.00000 0.00000 -0.00001 -0.00001 1.73625 A19 2.04490 0.00000 0.00025 0.00013 0.00038 2.04528 A20 2.10016 0.00000 0.00010 -0.00003 0.00008 2.10024 A21 2.04982 -0.00001 -0.00035 -0.00007 -0.00042 2.04940 A22 1.73574 -0.00001 0.00001 -0.00002 -0.00001 1.73572 A23 1.72948 0.00000 0.00004 -0.00004 0.00001 1.72949 A24 1.73617 0.00000 -0.00006 0.00001 -0.00005 1.73613 A25 3.14162 0.00000 0.00000 -0.00002 -0.00002 3.14160 A26 3.14187 0.00000 0.00000 0.00000 0.00000 3.14188 A27 3.14168 -0.00001 -0.00002 -0.00003 -0.00004 3.14163 A28 3.14184 0.00000 -0.00002 0.00003 0.00001 3.14185 A29 3.14056 0.00000 0.00007 0.00003 0.00009 3.14065 A30 3.12312 0.00000 -0.00001 0.00009 0.00008 3.12320 A31 3.14025 0.00000 0.00005 0.00005 0.00011 3.14036 A32 3.12278 0.00000 0.00007 0.00009 0.00016 3.12294 D1 1.00635 0.00000 -0.00067 0.00129 0.00061 1.00696 D2 -1.04981 0.00000 -0.00070 0.00132 0.00062 -1.04919 D3 3.11665 0.00000 -0.00078 0.00150 0.00071 3.11736 D4 -0.57351 0.00000 -0.00063 0.00133 0.00070 -0.57281 D5 -2.62968 0.00000 -0.00066 0.00137 0.00071 -2.62897 D6 1.53678 0.00000 -0.00074 0.00155 0.00081 1.53759 D7 -2.13637 0.00000 -0.00063 0.00134 0.00071 -2.13566 D8 2.09066 0.00000 -0.00066 0.00137 0.00072 2.09137 D9 -0.02607 0.00000 -0.00074 0.00155 0.00081 -0.02526 D10 2.58524 0.00000 -0.00070 0.00128 0.00057 2.58581 D11 0.52907 0.00000 -0.00073 0.00131 0.00058 0.52965 D12 -1.58766 0.00000 -0.00081 0.00149 0.00068 -1.58698 D13 -0.00273 0.00000 -0.00324 0.00081 -0.00244 -0.00517 D14 -2.12149 0.00000 -0.00371 0.00067 -0.00305 -2.12453 D15 2.03387 0.00000 -0.00327 0.00083 -0.00244 2.03143 D16 -2.03922 0.00000 -0.00327 0.00082 -0.00245 -2.04167 D17 2.12521 0.00000 -0.00374 0.00068 -0.00306 2.12215 D18 -0.00262 0.00000 -0.00330 0.00085 -0.00245 -0.00507 D19 2.11556 0.00000 -0.00332 0.00110 -0.00222 2.11334 D20 -0.00319 0.00000 -0.00379 0.00096 -0.00283 -0.00602 D21 -2.13102 0.00000 -0.00334 0.00112 -0.00222 -2.13324 D22 -1.00912 0.00000 -0.00260 -0.00047 -0.00307 -1.01219 D23 -3.11979 0.00000 -0.00295 -0.00055 -0.00350 -3.12330 D24 1.04717 0.00000 -0.00262 -0.00047 -0.00309 1.04408 D25 0.57074 0.00000 -0.00265 -0.00052 -0.00317 0.56757 D26 -1.53993 0.00000 -0.00300 -0.00060 -0.00360 -1.54353 D27 2.62703 0.00000 -0.00267 -0.00052 -0.00319 2.62384 D28 2.13360 0.00000 -0.00265 -0.00052 -0.00317 2.13043 D29 0.02292 0.00000 -0.00300 -0.00060 -0.00360 0.01932 D30 -2.09330 0.00000 -0.00267 -0.00052 -0.00319 -2.09649 D31 -2.58801 0.00000 -0.00258 -0.00046 -0.00304 -2.59104 D32 1.58450 0.00000 -0.00293 -0.00054 -0.00347 1.58103 D33 -0.53172 0.00000 -0.00260 -0.00046 -0.00306 -0.53477 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.011102 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-2.450915D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004550 0.062810 -0.017099 2 15 0 -0.089749 -0.142518 2.417448 3 15 0 -0.011964 0.262918 -2.453748 4 6 0 -2.054981 0.087717 -0.047852 5 8 0 -3.228082 0.102756 -0.065308 6 6 0 0.000696 -1.990543 -0.187606 7 8 0 0.015004 -3.159161 -0.284326 8 6 0 2.064135 0.040007 0.013885 9 8 0 3.236156 0.028116 0.031654 10 6 0 0.043486 2.115732 0.153988 11 8 0 0.082351 3.283653 0.251567 12 17 0 -1.093867 -1.327464 -3.604580 13 17 0 1.913180 0.300473 -3.599060 14 17 0 -1.000360 2.071661 -3.334249 15 17 0 -1.212531 -1.893268 3.253271 16 17 0 -1.101222 1.502757 3.554768 17 17 0 1.797494 -0.311289 3.612843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.445009 0.000000 3 P 2.444908 4.888658 0.000000 4 C 2.059911 3.161146 3.161162 0.000000 5 O 3.233238 4.009160 4.009203 1.173327 0.000000 6 C 2.060424 3.195260 3.195880 2.926517 3.849918 7 O 3.233050 4.051011 4.051882 3.857845 4.604962 8 C 2.059944 3.232591 3.232505 4.119854 5.293181 9 O 3.232159 4.096678 4.096661 5.292069 6.465395 10 C 2.060407 3.200108 3.199419 2.925260 3.847508 11 O 3.232965 4.057006 4.056163 3.856403 4.601899 12 Cl 4.001175 6.219097 2.241482 3.946744 4.373425 13 Cl 4.065686 6.356598 2.240387 5.329414 6.241721 14 Cl 4.006097 6.230074 2.241374 3.981038 4.418745 15 Cl 4.000356 2.241510 6.217762 3.940994 4.365721 16 Cl 4.006796 2.241317 6.231047 3.986335 4.425888 17 Cl 4.065842 2.240343 6.356680 5.329301 6.241525 6 7 8 9 10 6 C 0.000000 7 O 1.172701 0.000000 8 C 2.901984 3.810845 0.000000 9 O 3.819851 4.542510 1.172216 0.000000 10 C 4.120681 5.293149 2.900222 3.816575 0.000000 11 O 5.293079 6.465413 3.808569 4.537991 1.172634 12 Cl 3.648761 3.950797 4.993620 5.814541 5.222643 13 Cl 4.532590 5.153601 3.625467 3.873826 4.569059 14 Cl 5.234977 6.139584 4.972801 5.783895 3.641339 15 Cl 3.649797 3.952710 4.996770 5.819051 5.220653 16 Cl 5.236672 6.141505 4.969605 5.779251 3.640247 17 Cl 4.526785 5.145441 3.625879 3.874256 4.575003 11 12 13 14 15 11 O 0.000000 12 Cl 6.125010 0.000000 13 Cl 5.203714 3.419436 0.000000 14 Cl 3.936911 3.411139 3.419934 0.000000 15 Cl 6.122700 6.882175 7.844553 7.691625 0.000000 16 Cl 3.934917 7.698472 7.855531 6.913204 3.411198 17 Cl 5.211861 7.841158 7.238728 7.859295 3.419386 16 17 16 Cl 0.000000 17 Cl 3.420042 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 0.056747 0.004271 2 15 0 2.444363 0.001463 0.000374 3 15 0 -2.444295 0.001389 -0.000176 4 6 0 0.000078 -2.002900 -0.028682 5 8 0 0.000122 -3.176091 -0.046598 6 6 0 0.000669 0.108134 -2.055511 7 8 0 0.001116 0.153876 -3.227320 8 6 0 -0.000059 2.116393 0.039341 9 8 0 -0.000037 3.288419 0.060391 10 6 0 -0.000651 0.040445 2.064613 11 8 0 -0.001031 0.047880 3.237224 12 17 0 -3.441697 -1.051102 -1.709473 13 17 0 -3.619291 1.908920 -0.006749 14 17 0 -3.456107 -1.049246 1.701635 15 17 0 3.440470 -1.060289 -1.703979 16 17 0 3.457089 -1.040127 1.707120 17 17 0 3.619429 1.908828 -0.017409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991649 0.1332351 0.1331257 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 996.0012823289 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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=85557634. 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) = -623.576030787 A.U. after 11 cycles Convg = 0.9020D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12246. 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 -0.000002218 0.000004751 0.000013107 2 15 -0.000014669 0.000000091 -0.000014271 3 15 -0.000005672 0.000001726 -0.000008166 4 6 -0.000002125 0.000000610 -0.000003397 5 8 0.000004664 -0.000000291 0.000000690 6 6 0.000002008 -0.000004490 -0.000002604 7 8 0.000002411 0.000005416 -0.000000127 8 6 0.000006416 -0.000002055 0.000002152 9 8 -0.000007186 -0.000000736 -0.000000933 10 6 0.000002593 -0.000003853 0.000001055 11 8 0.000004511 0.000000213 -0.000000048 12 17 0.000000765 0.000000608 0.000000547 13 17 0.000000421 -0.000000269 0.000000708 14 17 0.000000445 -0.000003299 0.000003699 15 17 0.000002374 0.000001369 0.000005141 16 17 0.000000585 -0.000001775 0.000001413 17 17 0.000004678 0.000001982 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014669 RMS 0.000004568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015069 RMS 0.000004239 Search for a local minimum. Step number 21 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.68D-08 DEPred=-2.45D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.40D-02 DXMaxT set to 6.38D-01 ITU= 0 0 0 0 0 1 1 1 -1 -1 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00008 0.00027 0.02312 0.02444 0.02686 Eigenvalues --- 0.03379 0.04407 0.04466 0.04501 0.05098 Eigenvalues --- 0.05904 0.06180 0.06924 0.08261 0.08659 Eigenvalues --- 0.09121 0.09499 0.09861 0.10155 0.10463 Eigenvalues --- 0.10974 0.11393 0.11413 0.11531 0.11940 Eigenvalues --- 0.12650 0.13681 0.13762 0.13855 0.14622 Eigenvalues --- 0.15783 0.17334 0.18719 0.22355 0.23424 Eigenvalues --- 0.24162 0.25050 0.25371 0.26394 0.27886 Eigenvalues --- 0.31586 1.08410 1.08842 1.09365 1.16176 Eigenvalue 1 is 8.14D-05 Eigenvector: D20 D17 D14 D21 D19 1 0.27057 0.26385 0.26319 0.24321 0.23825 D18 D15 D16 D13 D32 1 0.23648 0.23583 0.23153 0.23087 0.19992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.88354709D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.50426 -2.47750 -1.05160 0.75744 0.26740 Iteration 1 RMS(Cart)= 0.00423462 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62040 -0.00001 -0.00014 0.00002 -0.00012 4.62028 R2 4.62021 0.00000 0.00011 -0.00003 0.00008 4.62029 R3 3.89267 0.00000 -0.00007 0.00001 -0.00005 3.89262 R4 3.89364 0.00000 0.00003 -0.00002 0.00001 3.89365 R5 3.89273 0.00000 0.00010 -0.00005 0.00005 3.89278 R6 3.89360 0.00000 -0.00004 0.00001 -0.00003 3.89357 R7 4.23584 0.00000 -0.00006 -0.00001 -0.00007 4.23577 R8 4.23548 0.00000 0.00004 -0.00001 0.00003 4.23550 R9 4.23364 0.00000 0.00008 0.00000 0.00008 4.23371 R10 4.23579 0.00000 -0.00005 0.00000 -0.00005 4.23574 R11 4.23372 0.00000 0.00005 -0.00002 0.00002 4.23374 R12 4.23558 0.00000 -0.00002 -0.00002 -0.00004 4.23554 R13 2.21727 0.00000 0.00001 0.00000 0.00000 2.21727 R14 2.21608 -0.00001 -0.00002 0.00000 -0.00002 2.21606 R15 2.21517 -0.00001 -0.00002 0.00000 -0.00002 2.21515 R16 2.21596 0.00000 0.00001 0.00000 0.00001 2.21597 A1 1.54811 0.00000 0.00004 -0.00003 0.00001 1.54812 A2 1.56943 0.00001 0.00044 0.00003 0.00046 1.56990 A3 1.59345 0.00000 -0.00002 0.00003 0.00000 1.59346 A4 1.57252 -0.00001 -0.00038 -0.00003 -0.00041 1.57211 A5 1.54817 -0.00001 0.00001 -0.00003 -0.00002 1.54815 A6 1.56988 0.00000 0.00003 0.00007 0.00010 1.56998 A7 1.59345 0.00001 -0.00003 0.00003 0.00000 1.59345 A8 1.57213 0.00000 -0.00010 -0.00006 -0.00016 1.57197 A9 1.57974 0.00000 -0.00008 0.00001 -0.00007 1.57967 A10 1.57888 0.00000 0.00004 0.00006 0.00010 1.57898 A11 1.56288 0.00000 -0.00013 -0.00004 -0.00017 1.56271 A12 1.56168 0.00000 0.00017 -0.00003 0.00014 1.56182 A13 2.04452 0.00002 0.00073 0.00006 0.00080 2.04531 A14 2.04994 0.00000 -0.00054 -0.00010 -0.00063 2.04931 A15 2.10033 -0.00001 -0.00008 0.00002 -0.00006 2.10027 A16 1.72955 -0.00001 0.00001 -0.00004 -0.00003 1.72952 A17 1.73570 0.00000 -0.00003 0.00004 0.00000 1.73570 A18 1.73625 0.00000 -0.00011 0.00001 -0.00010 1.73615 A19 2.04528 0.00000 0.00030 0.00003 0.00033 2.04560 A20 2.10024 0.00000 0.00004 -0.00001 0.00003 2.10027 A21 2.04940 0.00000 -0.00030 -0.00005 -0.00035 2.04905 A22 1.73572 0.00000 -0.00011 0.00007 -0.00003 1.73569 A23 1.72949 0.00000 0.00009 -0.00006 0.00004 1.72953 A24 1.73613 0.00000 -0.00002 0.00002 -0.00001 1.73612 A25 3.14160 0.00000 -0.00003 0.00005 0.00002 3.14162 A26 3.14188 0.00000 -0.00009 0.00004 -0.00005 3.14182 A27 3.14163 0.00000 -0.00018 0.00017 -0.00001 3.14162 A28 3.14185 0.00000 -0.00001 0.00001 0.00001 3.14185 A29 3.14065 0.00000 0.00021 0.00002 0.00024 3.14089 A30 3.12320 0.00000 0.00001 -0.00010 -0.00009 3.12311 A31 3.14036 0.00000 0.00023 0.00006 0.00029 3.14065 A32 3.12294 -0.00001 0.00012 -0.00013 -0.00001 3.12293 D1 1.00696 0.00000 0.00506 0.00060 0.00566 1.01262 D2 -1.04919 0.00000 0.00487 0.00068 0.00555 -1.04364 D3 3.11736 0.00000 0.00566 0.00074 0.00640 3.12376 D4 -0.57281 0.00000 0.00515 0.00059 0.00574 -0.56707 D5 -2.62897 0.00000 0.00496 0.00067 0.00563 -2.62334 D6 1.53759 0.00000 0.00575 0.00073 0.00648 1.54406 D7 -2.13566 0.00000 0.00527 0.00063 0.00590 -2.12976 D8 2.09137 0.00000 0.00508 0.00071 0.00579 2.09716 D9 -0.02526 0.00000 0.00586 0.00077 0.00664 -0.01862 D10 2.58581 0.00001 0.00511 0.00066 0.00577 2.59158 D11 0.52965 0.00000 0.00492 0.00074 0.00566 0.53531 D12 -1.58698 0.00001 0.00570 0.00080 0.00651 -1.58047 D13 -0.00517 0.00000 0.00284 0.00015 0.00300 -0.00217 D14 -2.12453 0.00000 0.00242 -0.00004 0.00238 -2.12216 D15 2.03143 0.00000 0.00299 0.00003 0.00302 2.03445 D16 -2.04167 0.00000 0.00265 0.00026 0.00291 -2.03877 D17 2.12215 0.00000 0.00223 0.00006 0.00229 2.12444 D18 -0.00507 0.00000 0.00279 0.00014 0.00293 -0.00214 D19 2.11334 0.00000 0.00377 0.00037 0.00414 2.11748 D20 -0.00602 0.00000 0.00335 0.00017 0.00351 -0.00250 D21 -2.13324 0.00000 0.00392 0.00024 0.00416 -2.12908 D22 -1.01219 0.00000 -0.00218 -0.00045 -0.00263 -1.01482 D23 -3.12330 0.00000 -0.00236 -0.00058 -0.00293 -3.12623 D24 1.04408 0.00000 -0.00206 -0.00054 -0.00260 1.04148 D25 0.56757 0.00000 -0.00227 -0.00043 -0.00270 0.56488 D26 -1.54353 0.00000 -0.00244 -0.00057 -0.00300 -1.54654 D27 2.62384 0.00000 -0.00214 -0.00053 -0.00267 2.62117 D28 2.13043 0.00000 -0.00239 -0.00047 -0.00287 2.12756 D29 0.01932 0.00000 -0.00256 -0.00061 -0.00317 0.01615 D30 -2.09649 0.00000 -0.00226 -0.00057 -0.00284 -2.09932 D31 -2.59104 -0.00001 -0.00222 -0.00051 -0.00273 -2.59377 D32 1.58103 0.00000 -0.00240 -0.00064 -0.00304 1.57800 D33 -0.53477 0.00000 -0.00210 -0.00061 -0.00270 -0.53748 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.020021 0.001800 NO RMS Displacement 0.004235 0.001200 NO Predicted change in Energy=-5.922220D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004500 0.062252 -0.017107 2 15 0 -0.089839 -0.142382 2.417432 3 15 0 -0.011982 0.263191 -2.453730 4 6 0 -2.054976 0.089503 -0.047723 5 8 0 -3.228064 0.105665 -0.065143 6 6 0 -0.001832 -1.991064 -0.188083 7 8 0 0.011145 -3.159658 -0.285132 8 6 0 2.064078 0.036622 0.013671 9 8 0 3.236070 0.022871 0.031286 10 6 0 0.045978 2.115078 0.154331 11 8 0 0.086303 3.282941 0.252103 12 17 0 -1.091172 -1.328045 -3.605877 13 17 0 1.913254 0.304604 -3.598779 14 17 0 -1.003065 2.071037 -3.332996 15 17 0 -1.204673 -1.897200 3.255257 16 17 0 -1.109245 1.499634 3.552406 17 17 0 1.797818 -0.300695 3.613681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444945 0.000000 3 P 2.444951 4.888638 0.000000 4 C 2.059883 3.161096 3.161148 0.000000 5 O 3.233212 4.009135 4.009158 1.173329 0.000000 6 C 2.060432 3.195947 3.196080 2.926407 3.849670 7 O 3.233046 4.051914 4.052067 3.857754 4.604694 8 C 2.059968 3.232565 3.232557 4.119851 5.293179 9 O 3.232173 4.096667 4.096695 5.292056 6.465384 10 C 2.060390 3.199407 3.199192 2.925370 3.847761 11 O 3.232956 4.056170 4.055870 3.856555 4.602255 12 Cl 4.001586 6.220025 2.241455 3.949534 4.377057 13 Cl 4.065766 6.356648 2.240398 5.329457 6.241739 14 Cl 4.005687 6.229015 2.241352 3.978192 4.414994 15 Cl 4.001239 2.241471 6.219513 3.947111 4.373859 16 Cl 4.005985 2.241332 6.229482 3.980428 4.418054 17 Cl 4.065752 2.240385 6.356636 5.329367 6.241664 6 7 8 9 10 6 C 0.000000 7 O 1.172689 0.000000 8 C 2.901759 3.810515 0.000000 9 O 3.819433 4.541889 1.172205 0.000000 10 C 4.120672 5.293126 2.900430 3.816957 0.000000 11 O 5.293076 6.465396 3.808809 4.538485 1.172641 12 Cl 3.647954 3.949336 4.991897 5.811966 5.223731 13 Cl 4.535470 5.157459 3.625514 3.873834 4.566220 14 Cl 5.233890 6.138262 4.974574 5.786505 3.641961 15 Cl 3.648593 3.950490 4.993225 5.813851 5.222859 16 Cl 5.234748 6.139297 4.973231 5.784538 3.641460 17 Cl 4.533156 5.154281 3.625570 3.873863 4.568589 11 12 13 14 15 11 O 0.000000 12 Cl 6.126307 0.000000 13 Cl 5.199763 3.419380 0.000000 14 Cl 3.938067 3.411155 3.419918 0.000000 15 Cl 6.125309 6.885636 7.845204 7.693675 0.000000 16 Cl 3.937197 7.696564 7.855128 6.909887 3.411142 17 Cl 5.203069 7.843706 7.238735 7.856614 3.419394 16 17 16 Cl 0.000000 17 Cl 3.419934 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 0.056704 -0.003734 2 15 0 -2.444326 0.001384 -0.000188 3 15 0 2.444311 0.001361 -0.000009 4 6 0 -0.000052 -2.002812 0.035177 5 8 0 -0.000043 -3.175943 0.056703 6 6 0 -0.000169 0.113913 2.055904 7 8 0 -0.000252 0.163047 3.227562 8 6 0 0.000009 2.116273 -0.044277 9 8 0 -0.000014 3.288234 -0.068186 10 6 0 0.000209 0.034642 -2.064006 11 8 0 0.000360 0.038812 -3.236640 12 17 0 3.443071 -1.041510 1.714348 13 17 0 3.619373 1.908870 -0.005052 14 17 0 3.454690 -1.058772 -1.696744 15 17 0 -3.442563 -1.045382 1.712120 16 17 0 -3.455195 -1.054932 -1.698985 17 17 0 -3.619361 1.908900 -0.000543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991685 0.1332342 0.1331249 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 996.0018274375 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. 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=85557634. 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 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.576030814 A.U. after 20 cycles Convg = 0.5611D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. 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 0.000000300 -0.000000897 -0.000002197 2 15 -0.000000529 -0.000003067 0.000000492 3 15 0.000001648 0.000000713 -0.000003210 4 6 -0.000006191 -0.000001266 -0.000003655 5 8 0.000003195 0.000000712 0.000001488 6 6 0.000002795 0.000004577 0.000002652 7 8 0.000001190 -0.000003049 -0.000000005 8 6 -0.000011943 -0.000000950 0.000001597 9 8 0.000008122 -0.000000547 -0.000000839 10 6 0.000005359 -0.000000367 -0.000000241 11 8 0.000003323 0.000001235 0.000000337 12 17 -0.000003891 -0.000000291 0.000000544 13 17 0.000000214 0.000001452 0.000002463 14 17 -0.000001329 -0.000000335 0.000000830 15 17 -0.000002082 -0.000000556 0.000000526 16 17 -0.000001771 0.000001068 -0.000000091 17 17 0.000001590 0.000001570 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011943 RMS 0.000002929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008115 RMS 0.000003032 Search for a local minimum. Step number 22 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.76D-08 DEPred=-5.92D-09 R= 4.67D+00 Trust test= 4.67D+00 RLast= 2.49D-02 DXMaxT set to 6.38D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 -1 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00008 0.00013 0.02305 0.02414 0.02705 Eigenvalues --- 0.03240 0.04194 0.04458 0.04494 0.04851 Eigenvalues --- 0.05851 0.06126 0.06968 0.08288 0.08713 Eigenvalues --- 0.09043 0.09506 0.09869 0.10128 0.10499 Eigenvalues --- 0.10984 0.11376 0.11430 0.11556 0.11946 Eigenvalues --- 0.12594 0.13706 0.13781 0.14035 0.14507 Eigenvalues --- 0.15679 0.17216 0.18547 0.22531 0.23363 Eigenvalues --- 0.23961 0.25131 0.25300 0.26513 0.28025 Eigenvalues --- 0.31532 1.08557 1.08842 1.09722 1.16393 Eigenvalue 1 is 7.58D-05 Eigenvector: D20 D21 D19 D14 D17 1 0.28233 0.27031 0.26511 0.25783 0.25723 D15 D18 D13 D16 D6 1 0.24582 0.24521 0.24061 0.24001 0.16476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.99079203D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.87751 -0.90926 -0.15203 0.47239 -0.28861 Iteration 1 RMS(Cart)= 0.00389271 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62028 0.00000 -0.00009 0.00004 -0.00005 4.62022 R2 4.62029 0.00000 0.00007 -0.00004 0.00003 4.62032 R3 3.89262 0.00000 -0.00005 0.00004 0.00000 3.89261 R4 3.89365 0.00000 0.00002 -0.00002 -0.00001 3.89364 R5 3.89278 0.00000 0.00004 -0.00004 0.00000 3.89277 R6 3.89357 0.00000 -0.00002 0.00002 0.00000 3.89357 R7 4.23577 0.00000 -0.00004 0.00000 -0.00004 4.23572 R8 4.23550 0.00000 0.00003 0.00001 0.00004 4.23554 R9 4.23371 0.00000 0.00007 -0.00005 0.00003 4.23374 R10 4.23574 0.00000 -0.00003 0.00001 -0.00002 4.23571 R11 4.23374 0.00000 0.00004 -0.00005 -0.00001 4.23373 R12 4.23554 0.00000 -0.00001 0.00001 0.00000 4.23554 R13 2.21727 0.00000 0.00000 -0.00001 0.00000 2.21727 R14 2.21606 0.00000 -0.00002 0.00000 -0.00002 2.21604 R15 2.21515 0.00001 -0.00002 0.00001 0.00000 2.21514 R16 2.21597 0.00000 0.00001 0.00000 0.00001 2.21598 A1 1.54812 0.00000 0.00001 -0.00004 -0.00002 1.54810 A2 1.56990 0.00000 0.00035 -0.00001 0.00034 1.57024 A3 1.59346 0.00000 0.00001 0.00003 0.00003 1.59349 A4 1.57211 0.00000 -0.00031 -0.00002 -0.00033 1.57178 A5 1.54815 -0.00001 -0.00002 -0.00003 -0.00005 1.54810 A6 1.56998 0.00001 0.00015 0.00008 0.00023 1.57021 A7 1.59345 0.00001 0.00000 0.00004 0.00004 1.59349 A8 1.57197 0.00000 -0.00019 -0.00004 -0.00023 1.57174 A9 1.57967 0.00000 -0.00006 0.00002 -0.00005 1.57963 A10 1.57898 0.00001 0.00008 0.00007 0.00015 1.57913 A11 1.56271 0.00000 -0.00014 -0.00005 -0.00019 1.56252 A12 1.56182 0.00000 0.00013 -0.00004 0.00009 1.56191 A13 2.04531 0.00000 0.00059 0.00002 0.00061 2.04592 A14 2.04931 0.00000 -0.00047 -0.00009 -0.00057 2.04874 A15 2.10027 0.00000 -0.00004 0.00003 -0.00001 2.10026 A16 1.72952 0.00000 -0.00003 0.00000 -0.00003 1.72949 A17 1.73570 0.00000 0.00001 0.00004 0.00005 1.73575 A18 1.73615 0.00000 -0.00008 0.00002 -0.00006 1.73609 A19 2.04560 0.00000 0.00039 0.00002 0.00040 2.04601 A20 2.10027 0.00000 0.00006 -0.00002 0.00004 2.10031 A21 2.04905 0.00000 -0.00044 -0.00003 -0.00047 2.04858 A22 1.73569 0.00000 -0.00002 0.00008 0.00006 1.73575 A23 1.72953 0.00000 0.00002 -0.00003 -0.00001 1.72951 A24 1.73612 0.00000 -0.00001 -0.00001 -0.00002 1.73610 A25 3.14162 0.00000 0.00002 -0.00008 -0.00006 3.14156 A26 3.14182 0.00000 -0.00003 0.00002 -0.00001 3.14182 A27 3.14162 0.00000 0.00000 -0.00007 -0.00007 3.14155 A28 3.14185 0.00000 0.00001 -0.00001 0.00000 3.14185 A29 3.14089 0.00000 0.00020 0.00000 0.00019 3.14108 A30 3.12311 0.00000 -0.00007 -0.00004 -0.00011 3.12300 A31 3.14065 0.00000 0.00024 0.00001 0.00025 3.14089 A32 3.12293 0.00000 0.00001 -0.00007 -0.00005 3.12288 D1 1.01262 0.00000 0.00423 0.00038 0.00460 1.01723 D2 -1.04364 0.00000 0.00416 0.00045 0.00461 -1.03903 D3 3.12376 0.00000 0.00479 0.00048 0.00528 3.12904 D4 -0.56707 0.00000 0.00430 0.00036 0.00466 -0.56242 D5 -2.62334 0.00000 0.00423 0.00043 0.00466 -2.61867 D6 1.54406 0.00000 0.00486 0.00047 0.00533 1.54939 D7 -2.12976 0.00000 0.00443 0.00040 0.00484 -2.12492 D8 2.09716 0.00000 0.00437 0.00048 0.00485 2.10201 D9 -0.01862 0.00000 0.00500 0.00051 0.00551 -0.01311 D10 2.59158 0.00000 0.00431 0.00045 0.00476 2.59633 D11 0.53531 0.00000 0.00425 0.00052 0.00477 0.54008 D12 -1.58047 0.00000 0.00487 0.00055 0.00543 -1.57504 D13 -0.00217 0.00000 0.00115 0.00007 0.00122 -0.00095 D14 -2.12216 0.00000 0.00044 -0.00010 0.00034 -2.12182 D15 2.03445 0.00000 0.00112 -0.00001 0.00111 2.03556 D16 -2.03877 0.00000 0.00110 0.00017 0.00127 -2.03750 D17 2.12444 0.00000 0.00039 0.00000 0.00039 2.12482 D18 -0.00214 0.00000 0.00107 0.00009 0.00116 -0.00098 D19 2.11748 0.00000 0.00204 0.00023 0.00228 2.11976 D20 -0.00250 0.00000 0.00133 0.00007 0.00140 -0.00111 D21 -2.12908 0.00000 0.00201 0.00015 0.00217 -2.12692 D22 -1.01482 0.00000 -0.00307 -0.00030 -0.00337 -1.01819 D23 -3.12623 0.00000 -0.00348 -0.00042 -0.00390 -3.13013 D24 1.04148 0.00000 -0.00309 -0.00036 -0.00345 1.03803 D25 0.56488 0.00000 -0.00313 -0.00029 -0.00342 0.56145 D26 -1.54654 0.00000 -0.00354 -0.00040 -0.00395 -1.55048 D27 2.62117 0.00000 -0.00315 -0.00034 -0.00350 2.61768 D28 2.12756 0.00000 -0.00327 -0.00033 -0.00360 2.12396 D29 0.01615 0.00000 -0.00368 -0.00045 -0.00413 0.01202 D30 -2.09932 0.00000 -0.00329 -0.00039 -0.00368 -2.10300 D31 -2.59377 0.00000 -0.00315 -0.00037 -0.00352 -2.59730 D32 1.57800 0.00000 -0.00356 -0.00049 -0.00405 1.57395 D33 -0.53748 0.00000 -0.00317 -0.00043 -0.00360 -0.54107 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.016114 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-3.241101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004518 0.061684 -0.017146 2 15 0 -0.089937 -0.142221 2.417422 3 15 0 -0.012021 0.263416 -2.453720 4 6 0 -2.054927 0.091212 -0.047626 5 8 0 -3.228000 0.108491 -0.064910 6 6 0 -0.004186 -1.991605 -0.188296 7 8 0 0.007539 -3.160194 -0.285453 8 6 0 2.064062 0.033300 0.013435 9 8 0 3.236033 0.017769 0.030837 10 6 0 0.048575 2.114442 0.154459 11 8 0 0.090417 3.282249 0.252328 12 17 0 -1.087195 -1.329443 -3.607351 13 17 0 1.913275 0.310597 -3.598433 14 17 0 -1.007412 2.069583 -3.331573 15 17 0 -1.198656 -1.900099 3.256886 16 17 0 -1.115694 1.497344 3.550255 17 17 0 1.797906 -0.292167 3.614483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444918 0.000000 3 P 2.444967 4.888624 0.000000 4 C 2.059882 3.161035 3.161077 0.000000 5 O 3.233210 4.009024 4.009107 1.173328 0.000000 6 C 2.060427 3.196458 3.196455 2.926337 3.849494 7 O 3.233032 4.052554 4.052514 3.857716 4.604526 8 C 2.059966 3.232595 3.232635 4.119848 5.293176 9 O 3.232170 4.096762 4.096732 5.292051 6.465379 10 C 2.060390 3.198862 3.198838 2.925580 3.848104 11 O 3.232961 4.055510 4.055433 3.856837 4.602746 12 Cl 4.002079 6.221086 2.241442 3.953024 4.381733 13 Cl 4.065824 6.356762 2.240392 5.329445 6.241742 14 Cl 4.005132 6.227743 2.241354 3.974360 4.409986 15 Cl 4.001937 2.241448 6.220926 3.952002 4.380296 16 Cl 4.005290 2.241353 6.228033 3.975439 4.411368 17 Cl 4.065733 2.240399 6.356697 5.329385 6.241650 6 7 8 9 10 6 C 0.000000 7 O 1.172680 0.000000 8 C 2.901479 3.810121 0.000000 9 O 3.818981 4.541218 1.172203 0.000000 10 C 4.120665 5.293108 2.900557 3.817225 0.000000 11 O 5.293074 6.465381 3.808939 4.538809 1.172648 12 Cl 3.647095 3.947797 4.989747 5.808759 5.225086 13 Cl 4.539363 5.162757 3.625634 3.873892 4.562364 14 Cl 5.232580 6.136737 4.976894 5.789867 3.642738 15 Cl 3.647521 3.948533 4.990324 5.809654 5.224670 16 Cl 5.233066 6.137343 4.976280 5.789039 3.642494 17 Cl 4.538365 5.161443 3.625509 3.873860 4.563298 11 12 13 14 15 11 O 0.000000 12 Cl 6.127935 0.000000 13 Cl 5.194410 3.419448 0.000000 14 Cl 3.939560 3.411128 3.419892 0.000000 15 Cl 6.127463 6.888818 7.846444 7.694331 0.000000 16 Cl 3.939151 7.695639 7.854093 6.906427 3.411095 17 Cl 5.195773 7.845676 7.238978 7.854639 3.419460 16 17 16 Cl 0.000000 17 Cl 3.419874 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 0.056782 -0.002876 2 15 0 -2.444303 0.001334 -0.000103 3 15 0 2.444321 0.001338 -0.000058 4 6 0 -0.000017 -2.002826 0.030723 5 8 0 -0.000057 -3.176005 0.049397 6 6 0 -0.000008 0.108586 2.056900 7 8 0 0.000012 0.154741 3.228671 8 6 0 -0.000018 2.116455 -0.037626 9 8 0 0.000032 3.288481 -0.058020 10 6 0 0.000044 0.040334 -2.063200 11 8 0 0.000102 0.047749 -3.235824 12 17 0 3.444506 -1.040020 1.714371 13 17 0 3.619540 1.908732 -0.008085 14 17 0 3.453054 -1.060540 -1.696684 15 17 0 -3.444312 -1.041718 1.713406 16 17 0 -3.453373 -1.058775 -1.697634 17 17 0 -3.619437 1.908796 -0.006042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991687 0.1332350 0.1331248 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 996.0025647944 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. 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=85557634. 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) = -623.576030901 A.U. after 11 cycles Convg = 0.7755D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. 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 0.000000570 -0.000004663 -0.000006943 2 15 0.000003633 -0.000003415 0.000006552 3 15 0.000001876 -0.000000595 0.000000359 4 6 -0.000004430 0.000000173 0.000001644 5 8 0.000000836 0.000000302 -0.000001218 6 6 0.000001192 0.000006751 0.000003447 7 8 0.000000717 -0.000006236 -0.000000163 8 6 -0.000014201 0.000002459 -0.000002961 9 8 0.000010875 -0.000001635 0.000001736 10 6 0.000004111 -0.000000710 -0.000001444 11 8 0.000002441 0.000002888 0.000000739 12 17 -0.000003347 -0.000000521 0.000000613 13 17 0.000000583 0.000001750 0.000001582 14 17 -0.000000872 0.000001560 -0.000000388 15 17 -0.000002713 -0.000001536 -0.000001462 16 17 -0.000001398 0.000002091 -0.000001197 17 17 0.000000126 0.000001336 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014201 RMS 0.000003660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010920 RMS 0.000002901 Search for a local minimum. Step number 23 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.69D-08 DEPred=-3.24D-08 R= 2.68D+00 Trust test= 2.68D+00 RLast= 2.18D-02 DXMaxT set to 6.38D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 -1 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00006 0.00008 0.02281 0.02381 0.02685 Eigenvalues --- 0.03187 0.03945 0.04457 0.04496 0.04671 Eigenvalues --- 0.05857 0.06223 0.06942 0.08293 0.08718 Eigenvalues --- 0.09041 0.09467 0.09965 0.10148 0.10521 Eigenvalues --- 0.11026 0.11363 0.11429 0.11571 0.11923 Eigenvalues --- 0.12594 0.13708 0.13789 0.14015 0.14566 Eigenvalues --- 0.15761 0.17197 0.18208 0.22475 0.23407 Eigenvalues --- 0.24354 0.25249 0.25281 0.26422 0.28008 Eigenvalues --- 0.31499 1.08635 1.08851 1.09724 1.16925 Eigenvalue 1 is 5.96D-05 Eigenvector: D9 D12 D6 D3 D8 1 0.25737 0.25253 0.25149 0.24782 0.22701 D7 D11 D5 D10 D4 1 0.22551 0.22217 0.22113 0.22067 0.21963 Eigenvalue 2 is 7.99D-05 Eigenvector: D20 D14 D17 D21 D19 1 0.27067 0.26413 0.26370 0.24314 0.23787 D15 D18 D13 D16 D32 1 0.23660 0.23616 0.23133 0.23089 0.19970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.40754399D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68546 -0.59311 0.04189 -0.16808 0.03385 Iteration 1 RMS(Cart)= 0.00349149 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62022 0.00000 -0.00005 0.00005 0.00000 4.62023 R2 4.62032 0.00000 0.00003 -0.00003 0.00000 4.62032 R3 3.89261 0.00000 -0.00001 0.00002 0.00001 3.89262 R4 3.89364 0.00000 0.00000 -0.00001 -0.00001 3.89363 R5 3.89277 0.00000 0.00001 -0.00002 -0.00002 3.89275 R6 3.89357 0.00000 0.00000 0.00002 0.00001 3.89359 R7 4.23572 0.00000 -0.00004 0.00001 -0.00003 4.23570 R8 4.23554 0.00000 0.00003 0.00001 0.00004 4.23558 R9 4.23374 0.00000 0.00003 -0.00002 0.00000 4.23375 R10 4.23571 0.00000 -0.00002 0.00000 -0.00002 4.23569 R11 4.23373 0.00000 0.00000 0.00000 0.00000 4.23373 R12 4.23554 0.00000 0.00001 0.00002 0.00003 4.23557 R13 2.21727 0.00000 0.00000 0.00000 0.00000 2.21727 R14 2.21604 0.00001 -0.00001 0.00001 -0.00001 2.21604 R15 2.21514 0.00001 0.00000 0.00001 0.00000 2.21515 R16 2.21598 0.00000 0.00001 0.00000 0.00001 2.21599 A1 1.54810 0.00000 -0.00001 -0.00002 -0.00003 1.54807 A2 1.57024 -0.00001 0.00028 0.00000 0.00028 1.57052 A3 1.59349 0.00000 0.00002 0.00002 0.00004 1.59353 A4 1.57178 0.00000 -0.00027 -0.00002 -0.00029 1.57149 A5 1.54810 0.00000 -0.00003 -0.00001 -0.00004 1.54806 A6 1.57021 0.00001 0.00019 0.00006 0.00024 1.57046 A7 1.59349 0.00000 0.00003 0.00001 0.00003 1.59352 A8 1.57174 0.00000 -0.00019 -0.00004 -0.00023 1.57151 A9 1.57963 0.00000 -0.00005 0.00001 -0.00003 1.57960 A10 1.57913 0.00000 0.00011 0.00003 0.00013 1.57926 A11 1.56252 0.00000 -0.00015 -0.00001 -0.00016 1.56237 A12 1.56191 0.00000 0.00009 -0.00003 0.00006 1.56197 A13 2.04592 0.00000 0.00051 0.00000 0.00050 2.04642 A14 2.04874 0.00000 -0.00046 -0.00007 -0.00054 2.04820 A15 2.10026 0.00000 -0.00001 0.00003 0.00002 2.10029 A16 1.72949 0.00001 -0.00002 0.00001 -0.00001 1.72948 A17 1.73575 0.00000 0.00003 0.00004 0.00007 1.73583 A18 1.73609 0.00000 -0.00005 0.00001 -0.00005 1.73604 A19 2.04601 0.00000 0.00035 0.00002 0.00037 2.04638 A20 2.10031 0.00000 0.00004 -0.00001 0.00003 2.10034 A21 2.04858 0.00000 -0.00040 -0.00003 -0.00043 2.04815 A22 1.73575 0.00000 0.00003 0.00004 0.00007 1.73582 A23 1.72951 0.00000 -0.00001 -0.00001 -0.00001 1.72950 A24 1.73610 0.00000 -0.00002 -0.00002 -0.00003 1.73607 A25 3.14156 0.00000 -0.00004 0.00010 0.00005 3.14161 A26 3.14182 0.00000 -0.00001 0.00001 0.00000 3.14182 A27 3.14155 0.00000 -0.00006 0.00011 0.00005 3.14160 A28 3.14185 0.00000 0.00000 -0.00001 -0.00001 3.14184 A29 3.14108 0.00000 0.00016 0.00004 0.00021 3.14129 A30 3.12300 0.00000 -0.00007 -0.00003 -0.00011 3.12289 A31 3.14089 0.00000 0.00021 0.00006 0.00027 3.14117 A32 3.12288 0.00000 -0.00002 -0.00005 -0.00007 3.12280 D1 1.01723 0.00000 0.00379 0.00027 0.00405 1.02128 D2 -1.03903 0.00000 0.00379 0.00032 0.00410 -1.03493 D3 3.12904 0.00000 0.00433 0.00035 0.00469 3.13372 D4 -0.56242 0.00000 0.00384 0.00025 0.00409 -0.55832 D5 -2.61867 0.00000 0.00384 0.00030 0.00414 -2.61453 D6 1.54939 0.00000 0.00439 0.00034 0.00472 1.55412 D7 -2.12492 0.00000 0.00398 0.00026 0.00424 -2.12068 D8 2.10201 0.00000 0.00398 0.00031 0.00429 2.10630 D9 -0.01311 0.00000 0.00453 0.00035 0.00487 -0.00824 D10 2.59633 0.00000 0.00390 0.00029 0.00419 2.60053 D11 0.54008 0.00000 0.00390 0.00034 0.00424 0.54432 D12 -1.57504 0.00000 0.00445 0.00038 0.00482 -1.57022 D13 -0.00095 0.00000 0.00090 0.00006 0.00096 0.00000 D14 -2.12182 0.00000 0.00017 -0.00005 0.00012 -2.12169 D15 2.03556 0.00000 0.00083 0.00003 0.00086 2.03642 D16 -2.03750 0.00000 0.00092 0.00011 0.00104 -2.03646 D17 2.12482 0.00000 0.00020 0.00000 0.00020 2.12502 D18 -0.00098 0.00000 0.00085 0.00009 0.00094 -0.00004 D19 2.11976 0.00000 0.00176 0.00018 0.00194 2.12169 D20 -0.00111 0.00000 0.00104 0.00007 0.00110 0.00000 D21 -2.12692 0.00000 0.00169 0.00015 0.00185 -2.12507 D22 -1.01819 0.00000 -0.00288 -0.00021 -0.00309 -1.02128 D23 -3.13013 0.00000 -0.00331 -0.00029 -0.00360 -3.13373 D24 1.03803 0.00000 -0.00293 -0.00022 -0.00315 1.03488 D25 0.56145 0.00000 -0.00293 -0.00020 -0.00313 0.55833 D26 -1.55048 0.00000 -0.00336 -0.00027 -0.00364 -1.55412 D27 2.61768 0.00000 -0.00298 -0.00021 -0.00319 2.61449 D28 2.12396 0.00000 -0.00307 -0.00020 -0.00328 2.12068 D29 0.01202 0.00000 -0.00351 -0.00028 -0.00379 0.00824 D30 -2.10300 0.00000 -0.00312 -0.00022 -0.00334 -2.10634 D31 -2.59730 0.00000 -0.00299 -0.00024 -0.00322 -2.60052 D32 1.57395 0.00000 -0.00342 -0.00031 -0.00374 1.57022 D33 -0.54107 0.00000 -0.00304 -0.00025 -0.00329 -0.54436 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.014262 0.001800 NO RMS Displacement 0.003491 0.001200 NO Predicted change in Energy=-1.896526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004540 0.061153 -0.017194 2 15 0 -0.089987 -0.142084 2.417428 3 15 0 -0.012079 0.263619 -2.453707 4 6 0 -2.054883 0.092734 -0.047512 5 8 0 -3.227941 0.111002 -0.064781 6 6 0 -0.006290 -1.992112 -0.188444 7 8 0 0.004318 -3.160703 -0.285654 8 6 0 2.064041 0.030331 0.013176 9 8 0 3.235993 0.013167 0.030501 10 6 0 0.050926 2.113856 0.154536 11 8 0 0.094160 3.281612 0.252488 12 17 0 -1.083558 -1.330725 -3.608704 13 17 0 1.913262 0.316169 -3.598109 14 17 0 -1.011447 2.068242 -3.330256 15 17 0 -1.193361 -1.902629 3.258309 16 17 0 -1.121362 1.495343 3.548292 17 17 0 1.797964 -0.284620 3.615228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444919 0.000000 3 P 2.444967 4.888622 0.000000 4 C 2.059888 3.160995 3.161017 0.000000 5 O 3.233216 4.009012 4.008994 1.173328 0.000000 6 C 2.060422 3.196902 3.196838 2.926291 3.849340 7 O 3.233021 4.053099 4.052987 3.857704 4.604383 8 C 2.059956 3.232645 3.232678 4.119844 5.293172 9 O 3.232162 4.096788 4.096826 5.292049 6.465377 10 C 2.060397 3.198407 3.198481 2.925781 3.848441 11 O 3.232974 4.054945 4.055004 3.857114 4.603237 12 Cl 4.002527 6.222084 2.241433 3.956236 4.385926 13 Cl 4.065858 6.356861 2.240391 5.329431 6.241672 14 Cl 4.004624 6.226597 2.241370 3.970869 4.405333 15 Cl 4.002540 2.241435 6.222153 3.956278 4.386018 16 Cl 4.004654 2.241374 6.226689 3.970967 4.405494 17 Cl 4.065763 2.240402 6.356792 5.329399 6.241692 6 7 8 9 10 6 C 0.000000 7 O 1.172676 0.000000 8 C 2.901241 3.809784 0.000000 9 O 3.818571 4.540609 1.172205 0.000000 10 C 4.120666 5.293101 2.900637 3.817451 0.000000 11 O 5.293078 6.465377 3.809007 4.539066 1.172654 12 Cl 3.646384 3.946512 4.987772 5.805892 5.226296 13 Cl 4.542978 5.167694 3.625716 3.874046 4.558763 14 Cl 5.231424 6.135409 4.978980 5.792993 3.643418 15 Cl 3.646540 3.946753 4.987774 5.805876 5.226261 16 Cl 5.231532 6.135558 4.978966 5.792948 3.643405 17 Cl 4.542993 5.167776 3.625572 3.873871 4.558642 11 12 13 14 15 11 O 0.000000 12 Cl 6.129395 0.000000 13 Cl 5.189420 3.419547 0.000000 14 Cl 3.940900 3.411115 3.419858 0.000000 15 Cl 6.129357 6.891661 7.847587 7.694809 0.000000 16 Cl 3.940885 7.694848 7.853053 6.903240 3.411083 17 Cl 5.189314 7.847465 7.239231 7.852929 3.419557 16 17 16 Cl 0.000000 17 Cl 3.419826 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 0.056864 -0.001928 2 15 0 -2.444299 0.001298 -0.000040 3 15 0 2.444324 0.001329 -0.000074 4 6 0 0.000011 -2.002893 0.021335 5 8 0 0.000047 -3.176149 0.034308 6 6 0 0.000068 0.098263 2.058078 7 8 0 0.000126 0.138593 3.230060 8 6 0 -0.000023 2.116680 -0.025954 9 8 0 -0.000041 3.288801 -0.040004 10 6 0 -0.000051 0.051027 -2.062317 11 8 0 -0.000060 0.064548 -3.234893 12 17 0 3.445818 -1.043189 1.711654 13 17 0 3.619664 1.908655 -0.005814 14 17 0 3.451570 -1.057631 -1.699426 15 17 0 -3.445843 -1.043206 1.711669 16 17 0 -3.451670 -1.057574 -1.699378 17 17 0 -3.619567 1.908681 -0.005757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991670 0.1332358 0.1331251 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 996.0025517489 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. 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=85557634. 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) = -623.576031021 A.U. after 11 cycles Convg = 0.9656D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. 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 0.000000291 0.000000064 -0.000006137 2 15 0.000003913 -0.000003089 0.000006414 3 15 0.000000605 -0.000000961 0.000001514 4 6 -0.000002986 -0.000002488 -0.000001573 5 8 0.000000272 0.000001331 0.000000958 6 6 0.000000421 0.000004283 0.000002431 7 8 0.000000107 -0.000003807 -0.000000095 8 6 -0.000009905 -0.000001217 0.000000657 9 8 0.000008123 0.000000259 -0.000000508 10 6 0.000003113 -0.000000578 -0.000001221 11 8 0.000001024 0.000002143 0.000000536 12 17 -0.000001716 -0.000000366 0.000000197 13 17 -0.000000276 0.000001453 0.000001164 14 17 0.000000137 0.000001232 -0.000000485 15 17 -0.000001540 -0.000001000 -0.000001763 16 17 -0.000000582 0.000001849 -0.000001358 17 17 -0.000001001 0.000000893 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009905 RMS 0.000002705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008110 RMS 0.000002039 Search for a local minimum. Step number 24 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.19D-07 DEPred=-1.90D-08 R= 6.29D+00 Trust test= 6.29D+00 RLast= 1.95D-02 DXMaxT set to 6.38D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 -1 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00003 0.00007 0.02180 0.02360 0.02675 Eigenvalues --- 0.03135 0.03716 0.04455 0.04506 0.04652 Eigenvalues --- 0.05873 0.06455 0.06959 0.08257 0.08695 Eigenvalues --- 0.09039 0.09464 0.09956 0.10157 0.10460 Eigenvalues --- 0.11058 0.11350 0.11429 0.11582 0.11871 Eigenvalues --- 0.12577 0.13696 0.13794 0.13857 0.14612 Eigenvalues --- 0.15815 0.17141 0.18048 0.22416 0.23447 Eigenvalues --- 0.24411 0.25066 0.25331 0.26205 0.27806 Eigenvalues --- 0.31478 1.08608 1.08856 1.09500 1.16235 Eigenvalue 1 is 3.06D-05 Eigenvector: D9 D12 D6 D3 D29 1 0.23379 0.22914 0.22710 0.22327 -0.21887 D32 D26 D23 D8 D7 1 -0.21420 -0.21219 -0.20835 0.20600 0.20386 Eigenvalue 2 is 7.34D-05 Eigenvector: D20 D17 D14 D21 D19 1 0.28301 0.26501 0.26429 0.26421 0.26091 D18 D15 D16 D13 D32 1 0.24621 0.24549 0.24290 0.24218 0.15199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.85633237D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.60079 0.03344 -0.91250 0.53724 -0.25897 Iteration 1 RMS(Cart)= 0.00394471 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62023 0.00000 0.00001 0.00002 0.00003 4.62026 R2 4.62032 0.00000 0.00000 -0.00003 -0.00003 4.62029 R3 3.89262 0.00000 0.00001 0.00001 0.00002 3.89265 R4 3.89363 0.00000 -0.00001 -0.00001 -0.00002 3.89362 R5 3.89275 0.00000 -0.00002 -0.00001 -0.00003 3.89273 R6 3.89359 0.00000 0.00002 0.00001 0.00002 3.89361 R7 4.23570 0.00000 -0.00002 -0.00001 -0.00003 4.23567 R8 4.23558 0.00000 0.00004 0.00000 0.00004 4.23563 R9 4.23375 0.00000 0.00000 -0.00002 -0.00002 4.23372 R10 4.23569 0.00000 -0.00002 -0.00001 -0.00003 4.23566 R11 4.23373 0.00000 -0.00001 -0.00001 -0.00002 4.23371 R12 4.23557 0.00000 0.00005 0.00000 0.00004 4.23562 R13 2.21727 0.00000 0.00000 0.00000 0.00000 2.21727 R14 2.21604 0.00000 -0.00001 0.00000 -0.00001 2.21603 R15 2.21515 0.00001 0.00000 0.00000 0.00001 2.21516 R16 2.21599 0.00000 0.00001 0.00000 0.00001 2.21601 A1 1.54807 0.00000 -0.00003 0.00000 -0.00003 1.54804 A2 1.57052 0.00000 0.00027 0.00001 0.00027 1.57079 A3 1.59353 0.00000 0.00003 0.00000 0.00003 1.59356 A4 1.57149 0.00000 -0.00029 -0.00001 -0.00030 1.57119 A5 1.54806 0.00000 -0.00004 0.00001 -0.00003 1.54803 A6 1.57046 0.00001 0.00032 0.00001 0.00033 1.57078 A7 1.59352 0.00000 0.00004 -0.00001 0.00003 1.59356 A8 1.57151 0.00000 -0.00029 -0.00001 -0.00030 1.57121 A9 1.57960 0.00000 -0.00005 -0.00001 -0.00007 1.57953 A10 1.57926 0.00000 0.00013 0.00001 0.00015 1.57940 A11 1.56237 0.00000 -0.00017 0.00000 -0.00016 1.56220 A12 1.56197 0.00000 0.00009 0.00000 0.00009 1.56205 A13 2.04642 0.00000 0.00049 0.00001 0.00050 2.04692 A14 2.04820 0.00000 -0.00054 -0.00005 -0.00059 2.04761 A15 2.10029 0.00000 0.00003 0.00002 0.00005 2.10034 A16 1.72948 0.00001 -0.00002 0.00003 0.00001 1.72949 A17 1.73583 0.00000 0.00007 0.00001 0.00008 1.73591 A18 1.73604 0.00000 -0.00004 0.00000 -0.00004 1.73600 A19 2.04638 0.00000 0.00049 0.00001 0.00050 2.04688 A20 2.10034 0.00000 0.00006 -0.00004 0.00002 2.10036 A21 2.04815 0.00000 -0.00057 0.00003 -0.00054 2.04761 A22 1.73582 0.00000 0.00009 0.00001 0.00010 1.73592 A23 1.72950 0.00000 -0.00002 0.00002 -0.00001 1.72950 A24 1.73607 0.00000 -0.00004 -0.00003 -0.00006 1.73601 A25 3.14161 0.00000 -0.00002 -0.00001 -0.00003 3.14159 A26 3.14182 0.00000 0.00001 0.00000 0.00001 3.14183 A27 3.14160 0.00000 -0.00002 0.00000 -0.00002 3.14158 A28 3.14184 0.00000 -0.00001 -0.00001 -0.00002 3.14183 A29 3.14129 0.00000 0.00020 -0.00003 0.00017 3.14146 A30 3.12289 0.00000 -0.00009 0.00000 -0.00009 3.12280 A31 3.14117 0.00000 0.00027 -0.00002 0.00024 3.14141 A32 3.12280 0.00000 -0.00003 0.00000 -0.00003 3.12277 D1 1.02128 0.00000 0.00394 0.00016 0.00410 1.02538 D2 -1.03493 0.00000 0.00400 0.00016 0.00416 -1.03076 D3 3.13372 0.00000 0.00456 0.00020 0.00476 3.13849 D4 -0.55832 0.00000 0.00400 0.00017 0.00417 -0.55415 D5 -2.61453 0.00000 0.00406 0.00018 0.00424 -2.61029 D6 1.55412 0.00000 0.00462 0.00021 0.00484 1.55895 D7 -2.12068 0.00000 0.00416 0.00017 0.00433 -2.11635 D8 2.10630 0.00000 0.00422 0.00017 0.00440 2.11069 D9 -0.00824 0.00000 0.00479 0.00021 0.00500 -0.00324 D10 2.60053 0.00000 0.00408 0.00017 0.00425 2.60478 D11 0.54432 0.00000 0.00414 0.00017 0.00432 0.54864 D12 -1.57022 0.00000 0.00471 0.00021 0.00492 -1.56530 D13 0.00000 0.00000 -0.00012 0.00018 0.00006 0.00006 D14 -2.12169 0.00000 -0.00116 0.00018 -0.00098 -2.12268 D15 2.03642 0.00000 -0.00025 0.00024 -0.00001 2.03641 D16 -2.03646 0.00000 -0.00002 0.00017 0.00015 -2.03631 D17 2.12502 0.00000 -0.00106 0.00018 -0.00089 2.12414 D18 -0.00004 0.00000 -0.00015 0.00023 0.00008 0.00004 D19 2.12169 0.00000 0.00088 0.00022 0.00111 2.12280 D20 0.00000 0.00000 -0.00016 0.00023 0.00007 0.00006 D21 -2.12507 0.00000 0.00075 0.00029 0.00104 -2.12403 D22 -1.02128 0.00000 -0.00406 0.00002 -0.00404 -1.02532 D23 -3.13373 0.00000 -0.00472 0.00003 -0.00470 -3.13842 D24 1.03488 0.00000 -0.00416 0.00008 -0.00408 1.03080 D25 0.55833 0.00000 -0.00412 0.00000 -0.00411 0.55421 D26 -1.55412 0.00000 -0.00478 0.00001 -0.00477 -1.55889 D27 2.61449 0.00000 -0.00422 0.00006 -0.00415 2.61033 D28 2.12068 0.00000 -0.00428 0.00001 -0.00427 2.11641 D29 0.00824 0.00000 -0.00495 0.00002 -0.00493 0.00331 D30 -2.10634 0.00000 -0.00438 0.00007 -0.00431 -2.11065 D31 -2.60052 0.00000 -0.00420 0.00001 -0.00419 -2.60471 D32 1.57022 0.00000 -0.00487 0.00002 -0.00485 1.56537 D33 -0.54436 0.00000 -0.00430 0.00007 -0.00423 -0.54859 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.014239 0.001800 NO RMS Displacement 0.003945 0.001200 NO Predicted change in Energy=-1.301888D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004570 0.060540 -0.017259 2 15 0 -0.090012 -0.141911 2.417443 3 15 0 -0.012124 0.263820 -2.453689 4 6 0 -2.054831 0.094445 -0.047376 5 8 0 -3.227871 0.113881 -0.064513 6 6 0 -0.008733 -1.992701 -0.188503 7 8 0 0.000549 -3.161300 -0.285695 8 6 0 2.064018 0.026918 0.012868 9 8 0 3.235949 0.007947 0.030016 10 6 0 0.053589 2.113190 0.154513 11 8 0 0.098349 3.280893 0.252508 12 17 0 -1.078451 -1.332692 -3.610426 13 17 0 1.913293 0.323635 -3.597588 14 17 0 -1.016895 2.066209 -3.328713 15 17 0 -1.188183 -1.904971 3.259822 16 17 0 -1.126895 1.493538 3.546177 17 17 0 1.797976 -0.277085 3.616015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444935 0.000000 3 P 2.444953 4.888621 0.000000 4 C 2.059900 3.160966 3.160962 0.000000 5 O 3.233227 4.008952 4.008949 1.173327 0.000000 6 C 2.060413 3.197340 3.197338 2.926194 3.849145 7 O 3.233006 4.053624 4.053617 3.857623 4.604175 8 C 2.059943 3.232697 3.232707 4.119843 5.293170 9 O 3.232153 4.096863 4.096858 5.292053 6.465380 10 C 2.060408 3.197961 3.198001 2.926009 3.848791 11 O 3.232992 4.054381 4.054434 3.857404 4.603717 12 Cl 4.003109 6.223357 2.241416 3.960475 4.391592 13 Cl 4.065857 6.356930 2.240382 5.329403 6.241649 14 Cl 4.003976 6.225207 2.241392 3.966401 4.399432 15 Cl 4.003143 2.241419 6.223421 3.960593 4.391730 16 Cl 4.003969 2.241396 6.225216 3.966377 4.399391 17 Cl 4.065830 2.240390 6.356913 5.329407 6.241657 6 7 8 9 10 6 C 0.000000 7 O 1.172671 0.000000 8 C 2.900984 3.809433 0.000000 9 O 3.818155 4.540002 1.172210 0.000000 10 C 4.120666 5.293094 2.900763 3.817717 0.000000 11 O 5.293085 6.465375 3.809152 4.539406 1.172661 12 Cl 3.645473 3.944856 4.985170 5.802084 5.227847 13 Cl 4.547687 5.174166 3.625763 3.874092 4.554038 14 Cl 5.229920 6.133678 4.981656 5.796911 3.644311 15 Cl 3.645510 3.944887 4.985149 5.802055 5.227864 16 Cl 5.229912 6.133668 4.981683 5.796963 3.644296 17 Cl 4.547734 5.174242 3.625722 3.874068 4.553932 11 12 13 14 15 11 O 0.000000 12 Cl 6.131255 0.000000 13 Cl 5.182917 3.419666 0.000000 14 Cl 3.942634 3.411112 3.419774 0.000000 15 Cl 6.131254 6.894915 7.849197 7.694699 0.000000 16 Cl 3.942603 7.694601 7.851419 6.899577 3.411102 17 Cl 5.182770 7.849178 7.239491 7.851354 3.419653 16 17 16 Cl 0.000000 17 Cl 3.419773 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 -0.000001 0.056946 -0.000786 2 15 0 -2.444302 0.001299 -0.000016 3 15 0 2.444318 0.001309 -0.000029 4 6 0 0.000015 -2.002932 0.008831 5 8 0 0.000017 -3.176247 0.014184 6 6 0 0.000015 0.084556 2.059442 7 8 0 0.000022 0.117122 3.231660 8 6 0 -0.000003 2.116865 -0.010686 9 8 0 0.000005 3.289060 -0.016482 10 6 0 -0.000023 0.065059 -2.061178 11 8 0 -0.000044 0.086548 -3.233643 12 17 0 3.447432 -1.047423 1.708148 13 17 0 3.619762 1.908569 -0.002563 14 17 0 3.449790 -1.053631 -1.702957 15 17 0 -3.447483 -1.047315 1.708199 16 17 0 -3.449787 -1.053718 -1.702896 17 17 0 -3.619729 1.908577 -0.002667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991652 0.1332370 0.1331260 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 996.0032207057 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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=85557634. 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) = -623.576031114 A.U. after 12 cycles Convg = 0.4653D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. 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 -0.000000571 -0.000001912 -0.000002323 2 15 0.000000414 -0.000000578 0.000002115 3 15 -0.000000587 -0.000000317 0.000002170 4 6 -0.000000378 0.000001099 0.000000937 5 8 -0.000000151 -0.000000264 -0.000000353 6 6 0.000000183 0.000000370 0.000000327 7 8 -0.000000221 -0.000000635 -0.000000061 8 6 -0.000001221 0.000001547 -0.000000150 9 8 0.000001313 -0.000000680 0.000000166 10 6 0.000000669 -0.000000970 -0.000000086 11 8 0.000000483 0.000000945 -0.000000160 12 17 -0.000000315 -0.000000390 -0.000000756 13 17 0.000000463 0.000000304 -0.000000368 14 17 0.000000161 0.000000765 -0.000000336 15 17 -0.000000414 -0.000000341 -0.000000696 16 17 0.000000276 0.000000556 -0.000000293 17 17 -0.000000105 0.000000502 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001908 RMS 0.000000603 Search for a local minimum. Step number 25 out of a maximum of 91 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -9.35D-08 DEPred=-1.30D-08 R= 7.18D+00 Trust test= 7.18D+00 RLast= 2.18D-02 DXMaxT set to 6.38D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 -1 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00003 0.00006 0.01985 0.02330 0.02667 Eigenvalues --- 0.03014 0.03564 0.04453 0.04507 0.04636 Eigenvalues --- 0.05870 0.06550 0.06932 0.08224 0.08677 Eigenvalues --- 0.09010 0.09430 0.09893 0.10143 0.10385 Eigenvalues --- 0.11059 0.11329 0.11423 0.11576 0.11845 Eigenvalues --- 0.12518 0.13662 0.13767 0.13810 0.14559 Eigenvalues --- 0.15797 0.17074 0.17924 0.22342 0.23437 Eigenvalues --- 0.24032 0.24865 0.25324 0.26151 0.27718 Eigenvalues --- 0.31437 1.08525 1.08861 1.09264 1.15481 Eigenvalue 1 is 2.50D-05 Eigenvector: D29 D32 D26 D9 D23 1 -0.23079 -0.22605 -0.22490 0.22183 -0.22086 D12 D6 D3 D30 D28 1 0.21707 0.21591 0.21190 -0.20247 -0.20161 Eigenvalue 2 is 6.33D-05 Eigenvector: D20 D21 D19 D17 D14 1 0.28347 0.26696 0.26646 0.26190 0.26029 D18 D16 D15 D13 D6 1 0.24538 0.24489 0.24377 0.24327 0.14781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.45983112D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.34550 -0.23355 -0.32504 0.33247 -0.11938 Iteration 1 RMS(Cart)= 0.00145657 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.62026 0.00000 0.00001 0.00001 0.00001 4.62027 R2 4.62029 0.00000 -0.00001 0.00000 -0.00001 4.62028 R3 3.89265 0.00000 0.00000 0.00000 0.00001 3.89265 R4 3.89362 0.00000 0.00000 0.00000 0.00000 3.89361 R5 3.89273 0.00000 0.00000 0.00000 0.00000 3.89273 R6 3.89361 0.00000 0.00001 0.00000 0.00000 3.89361 R7 4.23567 0.00000 -0.00001 0.00000 -0.00001 4.23566 R8 4.23563 0.00000 0.00001 0.00000 0.00002 4.23564 R9 4.23372 0.00000 0.00000 0.00000 0.00000 4.23372 R10 4.23566 0.00000 -0.00001 0.00001 0.00000 4.23566 R11 4.23371 0.00000 0.00000 0.00001 0.00001 4.23372 R12 4.23562 0.00000 0.00001 0.00001 0.00002 4.23564 R13 2.21727 0.00000 0.00000 0.00000 0.00000 2.21727 R14 2.21603 0.00000 0.00000 0.00000 0.00000 2.21602 R15 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 R16 2.21601 0.00000 0.00001 0.00000 0.00001 2.21601 A1 1.54804 0.00000 -0.00001 0.00000 -0.00001 1.54803 A2 1.57079 0.00000 0.00011 0.00000 0.00011 1.57091 A3 1.59356 0.00000 0.00001 0.00000 0.00000 1.59356 A4 1.57119 0.00000 -0.00011 0.00000 -0.00011 1.57108 A5 1.54803 0.00000 -0.00001 0.00001 0.00000 1.54803 A6 1.57078 0.00000 0.00010 0.00001 0.00012 1.57090 A7 1.59356 0.00000 0.00001 0.00000 0.00001 1.59356 A8 1.57121 0.00000 -0.00010 -0.00002 -0.00012 1.57109 A9 1.57953 0.00000 -0.00003 0.00000 -0.00002 1.57950 A10 1.57940 0.00000 0.00005 0.00000 0.00004 1.57945 A11 1.56220 0.00000 -0.00005 0.00001 -0.00005 1.56215 A12 1.56205 0.00000 0.00003 0.00000 0.00003 1.56208 A13 2.04692 0.00000 0.00019 -0.00001 0.00018 2.04710 A14 2.04761 0.00000 -0.00022 0.00000 -0.00022 2.04740 A15 2.10034 0.00000 0.00002 0.00000 0.00002 2.10036 A16 1.72949 0.00000 0.00001 0.00000 0.00001 1.72949 A17 1.73591 0.00000 0.00003 0.00001 0.00003 1.73594 A18 1.73600 0.00000 -0.00002 0.00000 -0.00002 1.73598 A19 2.04688 0.00000 0.00017 0.00004 0.00021 2.04709 A20 2.10036 0.00000 0.00000 -0.00001 0.00000 2.10035 A21 2.04761 0.00000 -0.00018 -0.00002 -0.00020 2.04741 A22 1.73592 0.00000 0.00003 0.00000 0.00002 1.73594 A23 1.72950 0.00000 0.00000 -0.00001 0.00000 1.72949 A24 1.73601 0.00000 -0.00002 0.00000 -0.00002 1.73598 A25 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 A26 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A27 3.14158 0.00000 0.00001 -0.00001 0.00001 3.14159 A28 3.14183 0.00000 -0.00001 0.00001 0.00001 3.14183 A29 3.14146 0.00000 0.00007 0.00003 0.00009 3.14155 A30 3.12280 0.00000 -0.00003 0.00001 -0.00002 3.12278 A31 3.14141 0.00000 0.00010 0.00002 0.00012 3.14153 A32 3.12277 0.00000 -0.00001 0.00000 -0.00001 3.12276 D1 1.02538 0.00000 0.00156 -0.00003 0.00154 1.02692 D2 -1.03076 0.00000 0.00158 -0.00002 0.00155 -1.02921 D3 3.13849 0.00000 0.00181 -0.00002 0.00179 3.14027 D4 -0.55415 0.00000 0.00159 -0.00003 0.00156 -0.55259 D5 -2.61029 0.00000 0.00161 -0.00002 0.00158 -2.60871 D6 1.55895 0.00000 0.00184 -0.00003 0.00181 1.56077 D7 -2.11635 0.00000 0.00164 -0.00003 0.00161 -2.11474 D8 2.11069 0.00000 0.00166 -0.00003 0.00163 2.11232 D9 -0.00324 0.00000 0.00189 -0.00003 0.00186 -0.00139 D10 2.60478 0.00000 0.00161 -0.00003 0.00158 2.60636 D11 0.54864 0.00000 0.00163 -0.00003 0.00160 0.55024 D12 -1.56530 0.00000 0.00186 -0.00003 0.00183 -1.56347 D13 0.00006 0.00000 0.00023 -0.00017 0.00006 0.00012 D14 -2.12268 0.00000 -0.00011 -0.00021 -0.00032 -2.12300 D15 2.03641 0.00000 0.00022 -0.00016 0.00005 2.03647 D16 -2.03631 0.00000 0.00025 -0.00017 0.00008 -2.03623 D17 2.12414 0.00000 -0.00009 -0.00021 -0.00030 2.12384 D18 0.00004 0.00000 0.00024 -0.00016 0.00008 0.00012 D19 2.12280 0.00000 0.00061 -0.00016 0.00045 2.12325 D20 0.00006 0.00000 0.00027 -0.00020 0.00007 0.00013 D21 -2.12403 0.00000 0.00060 -0.00016 0.00045 -2.12359 D22 -1.02532 0.00000 -0.00134 -0.00014 -0.00148 -1.02680 D23 -3.13842 0.00000 -0.00154 -0.00017 -0.00172 -3.14014 D24 1.03080 0.00000 -0.00134 -0.00014 -0.00148 1.02932 D25 0.55421 0.00000 -0.00136 -0.00014 -0.00151 0.55270 D26 -1.55889 0.00000 -0.00157 -0.00017 -0.00174 -1.56063 D27 2.61033 0.00000 -0.00137 -0.00014 -0.00151 2.60883 D28 2.11641 0.00000 -0.00142 -0.00014 -0.00155 2.11486 D29 0.00331 0.00000 -0.00162 -0.00016 -0.00179 0.00152 D30 -2.11065 0.00000 -0.00142 -0.00013 -0.00155 -2.11220 D31 -2.60471 0.00000 -0.00138 -0.00014 -0.00153 -2.60624 D32 1.56537 0.00000 -0.00159 -0.00017 -0.00176 1.56360 D33 -0.54859 0.00000 -0.00139 -0.00014 -0.00152 -0.55012 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005365 0.001800 NO RMS Displacement 0.001457 0.001200 NO Predicted change in Energy=-1.906896D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4449 -DE/DX = 0.0 ! ! R2 R(1,3) 2.445 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0599 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0604 -DE/DX = 0.0 ! ! R5 R(1,8) 2.0599 -DE/DX = 0.0 ! ! R6 R(1,10) 2.0604 -DE/DX = 0.0 ! ! R7 R(2,15) 2.2414 -DE/DX = 0.0 ! ! R8 R(2,16) 2.2414 -DE/DX = 0.0 ! ! R9 R(2,17) 2.2404 -DE/DX = 0.0 ! ! R10 R(3,12) 2.2414 -DE/DX = 0.0 ! ! R11 R(3,13) 2.2404 -DE/DX = 0.0 ! ! R12 R(3,14) 2.2414 -DE/DX = 0.0 ! ! R13 R(4,5) 1.1733 -DE/DX = 0.0 ! ! R14 R(6,7) 1.1727 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1722 -DE/DX = 0.0 ! ! R16 R(10,11) 1.1727 -DE/DX = 0.0 ! ! A1 A(2,1,4) 88.6962 -DE/DX = 0.0 ! ! A2 A(2,1,6) 89.9999 -DE/DX = 0.0 ! ! A3 A(2,1,8) 91.3042 -DE/DX = 0.0 ! ! A4 A(2,1,10) 90.0226 -DE/DX = 0.0 ! ! A5 A(3,1,4) 88.6956 -DE/DX = 0.0 ! ! A6 A(3,1,6) 89.9993 -DE/DX = 0.0 ! ! A7 A(3,1,8) 91.304 -DE/DX = 0.0 ! ! A8 A(3,1,10) 90.0235 -DE/DX = 0.0 ! ! A9 A(4,1,6) 90.5003 -DE/DX = 0.0 ! ! A10 A(4,1,10) 90.4931 -DE/DX = 0.0 ! ! A11 A(6,1,8) 89.5075 -DE/DX = 0.0 ! ! A12 A(8,1,10) 89.499 -DE/DX = 0.0 ! ! A13 A(1,2,15) 117.2798 -DE/DX = 0.0 ! ! A14 A(1,2,16) 117.3197 -DE/DX = 0.0 ! ! A15 A(1,2,17) 120.3407 -DE/DX = 0.0 ! ! A16 A(15,2,16) 99.0922 -DE/DX = 0.0 ! ! A17 A(15,2,17) 99.4601 -DE/DX = 0.0 ! ! A18 A(16,2,17) 99.4655 -DE/DX = 0.0 ! ! A19 A(1,3,12) 117.2777 -DE/DX = 0.0 ! ! A20 A(1,3,13) 120.3416 -DE/DX = 0.0 ! ! A21 A(1,3,14) 117.3194 -DE/DX = 0.0 ! ! A22 A(12,3,13) 99.4609 -DE/DX = 0.0 ! ! A23 A(12,3,14) 99.0929 -DE/DX = 0.0 ! ! A24 A(13,3,14) 99.4659 -DE/DX = 0.0 ! ! A25 L(1,4,5,2,-1) 179.9997 -DE/DX = 0.0 ! ! A26 L(1,6,7,3,-1) 180.0138 -DE/DX = 0.0 ! ! A27 L(1,8,9,3,-1) 179.9995 -DE/DX = 0.0 ! ! A28 L(1,10,11,2,-1) 180.0133 -DE/DX = 0.0 ! ! A29 L(1,4,5,2,-2) 179.9921 -DE/DX = 0.0 ! ! A30 L(1,6,7,3,-2) 178.9231 -DE/DX = 0.0 ! ! A31 L(1,8,9,3,-2) 179.9895 -DE/DX = 0.0 ! ! A32 L(1,10,11,2,-2) 178.9218 -DE/DX = 0.0 ! ! D1 D(4,1,2,15) 58.75 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) -59.0583 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 179.822 -DE/DX = 0.0 ! ! D4 D(6,1,2,15) -31.7505 -DE/DX = 0.0 ! ! D5 D(6,1,2,16) -149.5587 -DE/DX = 0.0 ! ! D6 D(6,1,2,17) 89.3215 -DE/DX = 0.0 ! ! D7 D(8,1,2,15) -121.2579 -DE/DX = 0.0 ! ! D8 D(8,1,2,16) 120.9339 -DE/DX = 0.0 ! ! D9 D(8,1,2,17) -0.1859 -DE/DX = 0.0 ! ! D10 D(10,1,2,15) 149.2427 -DE/DX = 0.0 ! ! D11 D(10,1,2,16) 31.4345 -DE/DX = 0.0 ! ! D12 D(10,1,2,17) -89.6853 -DE/DX = 0.0 ! ! D13 D(15,2,3,12) 0.0035 -DE/DX = 0.0 ! ! D14 D(15,2,3,13) -121.6203 -DE/DX = 0.0 ! ! D15 D(15,2,3,14) 116.678 -DE/DX = 0.0 ! ! D16 D(16,2,3,12) -116.6721 -DE/DX = 0.0 ! ! D17 D(16,2,3,13) 121.7041 -DE/DX = 0.0 ! ! D18 D(16,2,3,14) 0.0024 -DE/DX = 0.0 ! ! D19 D(17,2,3,12) 121.6275 -DE/DX = 0.0 ! ! D20 D(17,2,3,13) 0.0037 -DE/DX = 0.0 ! ! D21 D(17,2,3,14) -121.698 -DE/DX = 0.0 ! ! D22 D(4,1,3,12) -58.7464 -DE/DX = 0.0 ! ! D23 D(4,1,3,13) -179.8183 -DE/DX = 0.0 ! ! D24 D(4,1,3,14) 59.0607 -DE/DX = 0.0 ! ! D25 D(6,1,3,12) 31.754 -DE/DX = 0.0 ! ! D26 D(6,1,3,13) -89.3179 -DE/DX = 0.0 ! ! D27 D(6,1,3,14) 149.5611 -DE/DX = 0.0 ! ! D28 D(8,1,3,12) 121.2614 -DE/DX = 0.0 ! ! D29 D(8,1,3,13) 0.1895 -DE/DX = 0.0 ! ! D30 D(8,1,3,14) -120.9315 -DE/DX = 0.0 ! ! D31 D(10,1,3,12) -149.2391 -DE/DX = 0.0 ! ! D32 D(10,1,3,13) 89.6889 -DE/DX = 0.0 ! ! D33 D(10,1,3,14) -31.4321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.004570 0.060540 -0.017259 2 15 0 -0.090012 -0.141911 2.417443 3 15 0 -0.012124 0.263820 -2.453689 4 6 0 -2.054831 0.094445 -0.047376 5 8 0 -3.227871 0.113881 -0.064513 6 6 0 -0.008733 -1.992701 -0.188503 7 8 0 0.000549 -3.161300 -0.285695 8 6 0 2.064018 0.026918 0.012868 9 8 0 3.235949 0.007947 0.030016 10 6 0 0.053589 2.113190 0.154513 11 8 0 0.098349 3.280893 0.252508 12 17 0 -1.078451 -1.332692 -3.610426 13 17 0 1.913293 0.323635 -3.597588 14 17 0 -1.016895 2.066209 -3.328713 15 17 0 -1.188183 -1.904971 3.259822 16 17 0 -1.126895 1.493538 3.546177 17 17 0 1.797976 -0.277085 3.616015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.444935 0.000000 3 P 2.444953 4.888621 0.000000 4 C 2.059900 3.160966 3.160962 0.000000 5 O 3.233227 4.008952 4.008949 1.173327 0.000000 6 C 2.060413 3.197340 3.197338 2.926194 3.849145 7 O 3.233006 4.053624 4.053617 3.857623 4.604175 8 C 2.059943 3.232697 3.232707 4.119843 5.293170 9 O 3.232153 4.096863 4.096858 5.292053 6.465380 10 C 2.060408 3.197961 3.198001 2.926009 3.848791 11 O 3.232992 4.054381 4.054434 3.857404 4.603717 12 Cl 4.003109 6.223357 2.241416 3.960475 4.391592 13 Cl 4.065857 6.356930 2.240382 5.329403 6.241649 14 Cl 4.003976 6.225207 2.241392 3.966401 4.399432 15 Cl 4.003143 2.241419 6.223421 3.960593 4.391730 16 Cl 4.003969 2.241396 6.225216 3.966377 4.399391 17 Cl 4.065830 2.240390 6.356913 5.329407 6.241657 6 7 8 9 10 6 C 0.000000 7 O 1.172671 0.000000 8 C 2.900984 3.809433 0.000000 9 O 3.818155 4.540002 1.172210 0.000000 10 C 4.120666 5.293094 2.900763 3.817717 0.000000 11 O 5.293085 6.465375 3.809152 4.539406 1.172661 12 Cl 3.645473 3.944856 4.985170 5.802084 5.227847 13 Cl 4.547687 5.174166 3.625763 3.874092 4.554038 14 Cl 5.229920 6.133678 4.981656 5.796911 3.644311 15 Cl 3.645510 3.944887 4.985149 5.802055 5.227864 16 Cl 5.229912 6.133668 4.981683 5.796963 3.644296 17 Cl 4.547734 5.174242 3.625722 3.874068 4.553932 11 12 13 14 15 11 O 0.000000 12 Cl 6.131255 0.000000 13 Cl 5.182917 3.419666 0.000000 14 Cl 3.942634 3.411112 3.419774 0.000000 15 Cl 6.131254 6.894915 7.849197 7.694699 0.000000 16 Cl 3.942603 7.694601 7.851419 6.899577 3.411102 17 Cl 5.182770 7.849178 7.239491 7.851354 3.419653 16 17 16 Cl 0.000000 17 Cl 3.419773 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 -0.000001 0.056946 -0.000786 2 15 0 -2.444302 0.001299 -0.000016 3 15 0 2.444318 0.001309 -0.000029 4 6 0 0.000015 -2.002932 0.008831 5 8 0 0.000017 -3.176247 0.014184 6 6 0 0.000015 0.084556 2.059442 7 8 0 0.000022 0.117122 3.231660 8 6 0 -0.000003 2.116865 -0.010686 9 8 0 0.000005 3.289060 -0.016482 10 6 0 -0.000023 0.065059 -2.061178 11 8 0 -0.000044 0.086548 -3.233643 12 17 0 3.447432 -1.047423 1.708148 13 17 0 3.619762 1.908569 -0.002563 14 17 0 3.449790 -1.053631 -1.702957 15 17 0 -3.447483 -1.047315 1.708199 16 17 0 -3.449787 -1.053718 -1.702896 17 17 0 -3.619729 1.908577 -0.002667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991652 0.1332370 0.1331260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28397 -19.28306 -19.28305 -19.28278 -10.37113 Alpha occ. eigenvalues -- -10.37089 -10.37072 -10.37071 -2.53008 -1.55947 Alpha occ. eigenvalues -- -1.55486 -1.55466 -1.20138 -1.20051 -1.19991 Alpha occ. eigenvalues -- -1.19973 -0.90487 -0.90413 -0.85127 -0.85126 Alpha occ. eigenvalues -- -0.85063 -0.85062 -0.67899 -0.66681 -0.62324 Alpha occ. eigenvalues -- -0.60728 -0.59712 -0.59683 -0.52215 -0.51370 Alpha occ. eigenvalues -- -0.50928 -0.50727 -0.50695 -0.50441 -0.50127 Alpha occ. eigenvalues -- -0.50111 -0.49714 -0.49043 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46717 -0.46513 -0.46468 -0.44295 -0.44274 Alpha occ. eigenvalues -- -0.43795 -0.37768 -0.37754 -0.37749 -0.37742 Alpha occ. eigenvalues -- -0.36849 -0.35889 -0.35847 -0.35844 -0.35794 Alpha occ. eigenvalues -- -0.35265 -0.35259 -0.35087 -0.29545 -0.29487 Alpha occ. eigenvalues -- -0.29419 Alpha virt. eigenvalues -- -0.18306 -0.16607 -0.14272 -0.14196 -0.10851 Alpha virt. eigenvalues -- -0.10630 -0.10065 -0.10029 -0.09851 -0.08857 Alpha virt. eigenvalues -- -0.05058 -0.03729 -0.03699 -0.02650 -0.01552 Alpha virt. eigenvalues -- 0.00914 0.01919 0.01938 0.02444 0.04423 Alpha virt. eigenvalues -- 0.19278 0.21688 0.21823 0.22081 0.22380 Alpha virt. eigenvalues -- 0.26682 0.27161 0.29709 0.29757 0.30810 Alpha virt. eigenvalues -- 0.31685 0.32353 0.34949 0.34997 0.37039 Alpha virt. eigenvalues -- 0.42288 0.43771 0.43856 0.45962 0.46557 Alpha virt. eigenvalues -- 0.49122 0.50131 0.52818 0.53589 0.54353 Alpha virt. eigenvalues -- 0.56081 0.56099 0.56866 0.62378 0.62955 Alpha virt. eigenvalues -- 0.64068 0.64105 0.65721 0.66252 0.66305 Alpha virt. eigenvalues -- 0.66336 0.66766 0.67494 0.68161 0.68892 Alpha virt. eigenvalues -- 0.71656 0.72027 0.72226 0.72358 0.72457 Alpha virt. eigenvalues -- 0.73576 0.76087 0.76405 0.77716 0.78498 Alpha virt. eigenvalues -- 0.78754 0.79063 0.79700 0.80232 0.82240 Alpha virt. eigenvalues -- 0.82787 0.86432 0.89052 0.89336 0.91805 Alpha virt. eigenvalues -- 0.92694 1.16135 1.20549 1.20924 1.66934 Alpha virt. eigenvalues -- 1.74720 1.74880 1.76676 6.01880 6.17138 Alpha virt. eigenvalues -- 6.27249 6.56733 6.78073 7.88004 12.42746 Alpha virt. eigenvalues -- 15.96763 17.25096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315761 -0.009368 -0.009361 0.008414 0.010361 -0.017243 2 P -0.009368 4.253901 -0.004781 -0.008914 -0.001146 -0.006042 3 P -0.009361 -0.004781 4.253897 -0.008914 -0.001146 -0.006042 4 C 0.008414 -0.008914 -0.008914 5.289711 0.594665 0.011897 5 O 0.010361 -0.001146 -0.001146 0.594665 7.483544 -0.000354 6 C -0.017243 -0.006042 -0.006042 0.011897 -0.000354 5.329895 7 O 0.009872 -0.001145 -0.001145 -0.000244 0.000030 0.596384 8 C -0.055490 -0.003913 -0.003912 -0.012339 0.000029 0.007459 9 O 0.010146 -0.001186 -0.001186 0.000028 0.000000 -0.000545 10 C -0.017811 -0.005998 -0.005995 0.011857 -0.000357 -0.012643 11 O 0.009869 -0.001145 -0.001145 -0.000246 0.000030 0.000029 12 Cl -0.057857 0.000047 0.162517 0.001935 0.000059 0.002288 13 Cl -0.052775 0.000031 0.167370 0.000066 0.000000 0.000683 14 Cl -0.057793 0.000047 0.162575 0.001921 0.000059 0.000133 15 Cl -0.057856 0.162521 0.000047 0.001934 0.000059 0.002289 16 Cl -0.057795 0.162577 0.000047 0.001921 0.000059 0.000133 17 Cl -0.052776 0.167373 0.000031 0.000066 0.000000 0.000683 7 8 9 10 11 12 1 Mo 0.009872 -0.055490 0.010146 -0.017811 0.009869 -0.057857 2 P -0.001145 -0.003913 -0.001186 -0.005998 -0.001145 0.000047 3 P -0.001145 -0.003912 -0.001186 -0.005995 -0.001145 0.162517 4 C -0.000244 -0.012339 0.000028 0.011857 -0.000246 0.001935 5 O 0.000030 0.000029 0.000000 -0.000357 0.000030 0.000059 6 C 0.596384 0.007459 -0.000545 -0.012643 0.000029 0.002288 7 O 7.478448 -0.000638 0.000042 0.000029 0.000000 0.000028 8 C -0.000638 5.382126 0.597785 0.007416 -0.000640 0.000319 9 O 0.000042 0.597785 7.473182 -0.000548 0.000042 0.000000 10 C 0.000029 0.007416 -0.000548 5.330708 0.596412 0.000135 11 O 0.000000 -0.000640 0.000042 0.596412 7.478362 0.000000 12 Cl 0.000028 0.000319 0.000000 0.000135 0.000000 7.078859 13 Cl 0.000007 0.002669 -0.000014 0.000675 0.000006 -0.033751 14 Cl 0.000000 0.000322 0.000000 0.002291 0.000027 -0.034080 15 Cl 0.000028 0.000319 0.000000 0.000135 0.000000 0.000000 16 Cl 0.000000 0.000322 0.000000 0.002291 0.000027 0.000000 17 Cl 0.000007 0.002669 -0.000014 0.000675 0.000006 0.000000 13 14 15 16 17 1 Mo -0.052775 -0.057793 -0.057856 -0.057795 -0.052776 2 P 0.000031 0.000047 0.162521 0.162577 0.167373 3 P 0.167370 0.162575 0.000047 0.000047 0.000031 4 C 0.000066 0.001921 0.001934 0.001921 0.000066 5 O 0.000000 0.000059 0.000059 0.000059 0.000000 6 C 0.000683 0.000133 0.002289 0.000133 0.000683 7 O 0.000007 0.000000 0.000028 0.000000 0.000007 8 C 0.002669 0.000322 0.000319 0.000322 0.002669 9 O -0.000014 0.000000 0.000000 0.000000 -0.000014 10 C 0.000675 0.002291 0.000135 0.002291 0.000675 11 O 0.000006 0.000027 0.000000 0.000027 0.000006 12 Cl -0.033751 -0.034080 0.000000 0.000000 0.000000 13 Cl 7.064092 -0.033747 0.000000 0.000000 0.000000 14 Cl -0.033747 7.078679 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.078856 -0.034081 -0.033752 16 Cl 0.000000 0.000000 -0.034081 7.078681 -0.033747 17 Cl 0.000000 0.000000 -0.033752 -0.033747 7.064096 Mulliken atomic charges: 1 1 Mo 0.081701 2 P 0.297140 3 P 0.297144 4 C 0.106242 5 O -0.085891 6 C 0.090995 7 O -0.081701 8 C 0.075499 9 O -0.077727 10 C 0.090726 11 O -0.081634 12 Cl -0.120499 13 Cl -0.115313 14 Cl -0.120432 15 Cl -0.120499 16 Cl -0.120434 17 Cl -0.115317 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081701 2 P 0.297140 3 P 0.297144 4 C 0.106242 5 O -0.085891 6 C 0.090995 7 O -0.081701 8 C 0.075499 9 O -0.077727 10 C 0.090726 11 O -0.081634 12 Cl -0.120499 13 Cl -0.115313 14 Cl -0.120432 15 Cl -0.120499 16 Cl -0.120434 17 Cl -0.115317 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4591.3323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.3044 Z= -0.0041 Tot= 0.3044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6822 YY= -173.1394 ZZ= -173.2918 XY= 0.0002 XZ= -0.0001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3110 YY= 2.2317 ZZ= 2.0793 XY= 0.0002 XZ= -0.0001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -1.3345 ZZZ= -0.0164 XYY= 0.0004 XXY= 1.8954 XXZ= -0.0244 XZZ= 0.0005 YZZ= 1.9954 YYZ= 0.0072 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.7432 YYYY= -2111.3387 ZZZZ= -2105.2476 XXXY= 0.0019 XXXZ= 0.0001 YYYX= 0.0010 YYYZ= 0.9433 ZZZX= -0.0018 ZZZY= -0.9374 XXYY= -1428.1696 XXZZ= -1430.2598 YYZZ= -636.6139 XXYZ= 0.0119 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 9.960032207057D+02 E-N=-3.394772039582D+03 KE= 5.115343031726D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\12-Ma r-2011\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conv er=9\\Trans-Mo(CO)4(PCl3)2 Optimisation 2\\0,1\Mo,0.0045701883,0.06054 01354,-0.0172592159\P,-0.0900124698,-0.141910805,2.4174426448\P,-0.012 124246,0.2638200417,-2.4536893027\C,-2.0548307362,0.0944447171,-0.0473 760166\O,-3.2278713167,0.113880723,-0.0645134497\C,-0.0087325274,-1.99 27011157,-0.1885028098\O,0.0005485385,-3.1613002665,-0.2856952781\C,2. 0640182063,0.0269175834,0.0128682937\O,3.235949184,0.0079473127,0.0300 156216\C,0.0535889463,2.113190484,0.1545127885\O,0.0983491136,3.280892 5817,0.2525079235\Cl,-1.0784512958,-1.3326918898,-3.6104264888\Cl,1.91 32925649,0.3236351476,-3.5975880147\Cl,-1.0168948311,2.0662094507,-3.3 287126098\Cl,-1.188182769,-1.9049709268,3.2598216328\Cl,-1.1268949244, 1.4935376136,3.5461767867\Cl,1.7979755546,-0.277084657,3.6160145147\\V ersion=EM64L-G09RevB.01\State=1-A\HF=-623.5760311\RMSD=4.653e-10\RMSF= 8.268e-07\Dipole=0.1197414,-0.0009018,0.0017342\Quadrupole=1.6579347,1 .5132891,-3.1712238,-0.0092615,0.0768469,0.3927555\PG=C01 [X(C4Cl6Mo1O 4P2)]\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 1 hours 51 minutes 17.1 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 12 22:31:21 2011.