Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47482/Gau-10718.inp -scrdir=/home/scan-user-1/run/47482/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 10719. 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 28-Oct-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.211500.cx1b/rwf -------------------------------------- # opt rb3lyp/lanl2dz geom=connectivity -------------------------------------- 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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Trans optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0. 0. C 0.05157 -1.01181 1.79333 O 0.08422 -1.58903 2.81445 C 0.01972 -1.7938 -1.01211 O 0.03431 -2.81602 -1.58812 C -0.01973 1.79381 1.01208 O -0.03428 2.81596 1.58823 C -0.05158 1.01184 -1.79332 O -0.08419 1.58891 -2.81452 P -2.44719 -0.00052 0.02841 P 2.44718 0.00053 -0.02841 Cl 3.52287 -0.93361 -1.75828 Cl 3.45013 2.006 -0.0241 Cl 3.56151 -0.96001 1.6621 Cl -3.45064 2.0045 0.05601 Cl -3.56234 -0.93514 -1.67602 Cl -3.52156 -0.96154 1.74433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0597 estimate D2E/DX2 ! ! R2 R(1,4) 2.0597 estimate D2E/DX2 ! ! R3 R(1,6) 2.0597 estimate D2E/DX2 ! ! R4 R(1,8) 2.0597 estimate D2E/DX2 ! ! R5 R(1,10) 2.4474 estimate D2E/DX2 ! ! R6 R(1,11) 2.4474 estimate D2E/DX2 ! ! R7 R(2,3) 1.1734 estimate D2E/DX2 ! ! R8 R(4,5) 1.1734 estimate D2E/DX2 ! ! R9 R(6,7) 1.1734 estimate D2E/DX2 ! ! R10 R(8,9) 1.1734 estimate D2E/DX2 ! ! R11 R(10,15) 2.2423 estimate D2E/DX2 ! ! R12 R(10,16) 2.241 estimate D2E/DX2 ! ! R13 R(10,17) 2.241 estimate D2E/DX2 ! ! R14 R(11,12) 2.241 estimate D2E/DX2 ! ! R15 R(11,13) 2.2423 estimate D2E/DX2 ! ! R16 R(11,14) 2.241 estimate D2E/DX2 ! ! A1 A(2,1,4) 89.9873 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0136 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.8495 estimate D2E/DX2 ! ! A4 A(2,1,11) 89.1506 estimate D2E/DX2 ! ! A5 A(4,1,8) 90.0137 estimate D2E/DX2 ! ! A6 A(4,1,10) 90.8647 estimate D2E/DX2 ! ! A7 A(4,1,11) 89.1354 estimate D2E/DX2 ! ! A8 A(6,1,8) 89.9854 estimate D2E/DX2 ! ! A9 A(6,1,10) 89.1352 estimate D2E/DX2 ! ! A10 A(6,1,11) 90.8647 estimate D2E/DX2 ! ! A11 A(8,1,10) 89.1504 estimate D2E/DX2 ! ! A12 A(8,1,11) 90.8495 estimate D2E/DX2 ! ! A13 A(1,10,15) 116.5792 estimate D2E/DX2 ! ! A14 A(1,10,16) 119.2641 estimate D2E/DX2 ! ! A15 A(1,10,17) 119.2326 estimate D2E/DX2 ! ! A16 A(15,10,16) 99.1837 estimate D2E/DX2 ! ! A17 A(15,10,17) 99.1771 estimate D2E/DX2 ! ! A18 A(16,10,17) 99.4942 estimate D2E/DX2 ! ! A19 A(1,11,12) 119.2642 estimate D2E/DX2 ! ! A20 A(1,11,13) 116.5791 estimate D2E/DX2 ! ! A21 A(1,11,14) 119.2327 estimate D2E/DX2 ! ! A22 A(12,11,13) 99.1837 estimate D2E/DX2 ! ! A23 A(12,11,14) 99.4943 estimate D2E/DX2 ! ! A24 A(13,11,14) 99.1771 estimate D2E/DX2 ! ! A25 L(1,2,3,11,-1) 179.8404 estimate D2E/DX2 ! ! A26 L(1,4,5,11,-1) 179.8367 estimate D2E/DX2 ! ! A27 L(1,6,7,10,-1) 179.8387 estimate D2E/DX2 ! ! A28 L(1,8,9,10,-1) 179.8425 estimate D2E/DX2 ! ! A29 L(1,2,3,11,-2) 180.0597 estimate D2E/DX2 ! ! A30 L(1,4,5,11,-2) 179.956 estimate D2E/DX2 ! ! A31 L(1,6,7,10,-2) 180.0324 estimate D2E/DX2 ! ! A32 L(1,8,9,10,-2) 179.9523 estimate D2E/DX2 ! ! D1 D(2,1,10,15) 118.9697 estimate D2E/DX2 ! ! D2 D(2,1,10,16) -122.0232 estimate D2E/DX2 ! ! D3 D(2,1,10,17) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,10,15) -151.0302 estimate D2E/DX2 ! ! D5 D(4,1,10,16) -32.0231 estimate D2E/DX2 ! ! D6 D(4,1,10,17) 90.0001 estimate D2E/DX2 ! ! D7 D(6,1,10,15) 28.9689 estimate D2E/DX2 ! ! D8 D(6,1,10,16) 147.976 estimate D2E/DX2 ! ! D9 D(6,1,10,17) -90.0008 estimate D2E/DX2 ! ! D10 D(8,1,10,15) -61.0293 estimate D2E/DX2 ! ! D11 D(8,1,10,16) 57.9778 estimate D2E/DX2 ! ! D12 D(8,1,10,17) -179.999 estimate D2E/DX2 ! ! D13 D(15,10,11,12) -119.0068 estimate D2E/DX2 ! ! D14 D(15,10,11,13) 0.0001 estimate D2E/DX2 ! ! D15 D(15,10,11,14) 118.9696 estimate D2E/DX2 ! ! D16 D(16,10,11,12) 0.0002 estimate D2E/DX2 ! ! D17 D(16,10,11,13) 119.0071 estimate D2E/DX2 ! ! D18 D(16,10,11,14) -122.0233 estimate D2E/DX2 ! ! D19 D(17,10,11,12) 122.0235 estimate D2E/DX2 ! ! D20 D(17,10,11,13) -118.9695 estimate D2E/DX2 ! ! D21 D(17,10,11,14) 0.0 estimate D2E/DX2 ! ! D22 D(2,1,11,12) 122.0234 estimate D2E/DX2 ! ! D23 D(2,1,11,13) -118.9696 estimate D2E/DX2 ! ! D24 D(2,1,11,14) 0.0 estimate D2E/DX2 ! ! D25 D(4,1,11,12) 32.0233 estimate D2E/DX2 ! ! D26 D(4,1,11,13) 151.0303 estimate D2E/DX2 ! ! D27 D(4,1,11,14) -90.0001 estimate D2E/DX2 ! ! D28 D(6,1,11,12) -147.9758 estimate D2E/DX2 ! ! D29 D(6,1,11,13) -28.9688 estimate D2E/DX2 ! ! D30 D(6,1,11,14) 90.0008 estimate D2E/DX2 ! ! D31 D(8,1,11,12) -57.9776 estimate D2E/DX2 ! ! D32 D(8,1,11,13) 61.0294 estimate D2E/DX2 ! ! D33 D(8,1,11,14) 179.999 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 -0.000002 0.000000 -0.000002 2 6 0 0.051572 -1.011808 1.793332 3 8 0 0.084217 -1.589031 2.814447 4 6 0 0.019721 -1.793796 -1.012114 5 8 0 0.034307 -2.816023 -1.588123 6 6 0 -0.019729 1.793812 1.012080 7 8 0 -0.034275 2.815958 1.588233 8 6 0 -0.051580 1.011839 -1.793318 9 8 0 -0.084185 1.588914 -2.814517 10 15 0 -2.447188 -0.000524 0.028406 11 15 0 2.447183 0.000534 -0.028412 12 17 0 3.522871 -0.933606 -1.758278 13 17 0 3.450132 2.005997 -0.024096 14 17 0 3.561513 -0.960006 1.662099 15 17 0 -3.450637 2.004503 0.056010 16 17 0 -3.562339 -0.935145 -1.676024 17 17 0 -3.521556 -0.961539 1.744326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059724 0.000000 3 O 3.233146 1.173425 0.000000 4 C 2.059725 2.912568 3.832579 0.000000 5 O 3.233155 3.832719 4.570627 1.173434 0.000000 6 C 2.059724 2.913236 3.834443 4.119448 5.292878 7 O 3.233154 3.834219 4.574010 5.292878 6.466310 8 C 2.059723 4.119447 5.292869 2.913237 3.834320 9 O 3.233146 5.292869 6.466292 3.834343 4.574008 10 P 2.447351 3.222028 4.085754 3.222444 4.086321 11 P 2.447351 3.175302 4.023950 3.174881 4.023390 12 Cl 4.046455 4.966887 5.758797 3.683579 3.967686 13 Cl 3.990994 4.894936 5.684271 5.213667 6.112766 14 Cl 4.045811 3.512775 3.716876 4.515630 5.142949 15 Cl 3.990996 4.937802 5.746099 5.254650 6.171343 16 Cl 4.046453 5.010256 5.821449 3.742888 4.059715 17 Cl 4.045809 3.573817 3.813201 4.564127 5.214259 6 7 8 9 10 6 C 0.000000 7 O 1.173434 0.000000 8 C 2.912517 3.832758 0.000000 9 O 3.832621 4.570814 1.173425 0.000000 10 P 3.174872 4.023405 3.175294 4.023967 0.000000 11 P 3.222441 4.086293 3.222025 4.085726 4.894701 12 Cl 5.259630 6.157244 4.069728 4.526544 6.301150 13 Cl 3.627481 3.923867 4.047281 4.522367 6.229548 14 Cl 4.564136 5.214697 5.374246 6.310959 6.300321 15 Cl 3.567855 3.831148 3.994869 4.443606 2.242277 16 Cl 5.217585 6.096998 4.016208 4.445738 2.241017 17 Cl 4.515631 5.143440 5.333842 6.253269 2.241026 11 12 13 14 15 11 P 0.000000 12 Cl 2.241017 0.000000 13 Cl 2.242277 3.413787 0.000000 14 Cl 2.241026 3.420697 3.413625 0.000000 15 Cl 6.229550 7.781641 6.901234 7.780622 0.000000 16 Cl 6.301149 7.085688 7.781640 7.867207 3.413788 17 Cl 6.300320 7.867208 7.780617 7.083546 3.413626 16 17 16 Cl 0.000000 17 Cl 3.420695 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 0.000221 -0.016273 2 6 0 -0.037466 1.825453 -0.969997 3 8 0 -0.062040 2.864800 -1.514131 4 6 0 -0.038133 -0.953707 -1.841386 5 8 0 -0.063162 -1.496525 -2.881419 6 6 0 0.037993 0.954118 1.808855 7 8 0 0.062983 1.497082 2.848813 8 6 0 0.037325 -1.824995 0.937483 9 8 0 0.061859 -2.864421 1.481468 10 15 0 2.447251 0.003601 -0.027393 11 15 0 -2.447395 -0.003163 -0.005142 12 17 0 -3.545041 -1.691153 -0.989022 13 17 0 -3.441468 -0.052778 2.004127 14 17 0 -3.548319 1.728533 -0.905916 15 17 0 3.459688 -0.043245 1.972752 16 17 0 3.540566 -1.681358 -1.021240 17 17 0 3.535147 1.738323 -0.938118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2993834 0.1329213 0.1328431 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 995.7041969216 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= 3159 LenP2D= 12257. 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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 SCF Done: E(RB3LYP) = -623.575575343 A.U. after 17 cycles Convg = 0.6978D-08 -V/T = 2.2191 ********************************************************************** 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 -- -19.28342 -19.28328 -19.28289 -19.28268 -10.37107 Alpha occ. eigenvalues -- -10.37096 -10.37091 -10.37043 -2.53019 -1.55956 Alpha occ. eigenvalues -- -1.55494 -1.55477 -1.20051 -1.19996 -1.19956 Alpha occ. eigenvalues -- -1.19916 -0.90484 -0.90411 -0.85170 -0.85135 Alpha occ. eigenvalues -- -0.85044 -0.85012 -0.67897 -0.66685 -0.62329 Alpha occ. eigenvalues -- -0.60730 -0.59700 -0.59681 -0.52204 -0.51337 Alpha occ. eigenvalues -- -0.50932 -0.50685 -0.50665 -0.50418 -0.50096 Alpha occ. eigenvalues -- -0.50080 -0.49678 -0.49008 -0.47146 -0.47091 Alpha occ. eigenvalues -- -0.46711 -0.46520 -0.46449 -0.44297 -0.44282 Alpha occ. eigenvalues -- -0.43758 -0.37777 -0.37752 -0.37741 -0.37732 Alpha occ. eigenvalues -- -0.36852 -0.35892 -0.35856 -0.35819 -0.35769 Alpha occ. eigenvalues -- -0.35259 -0.35253 -0.35100 -0.29556 -0.29521 Alpha occ. eigenvalues -- -0.29395 Alpha virt. eigenvalues -- -0.18320 -0.16627 -0.14278 -0.14246 -0.10840 Alpha virt. eigenvalues -- -0.10615 -0.10072 -0.10046 -0.09881 -0.08964 Alpha virt. eigenvalues -- -0.05076 -0.03724 -0.03705 -0.02665 -0.01572 Alpha virt. eigenvalues -- 0.00912 0.01926 0.01945 0.02450 0.04390 Alpha virt. eigenvalues -- 0.19345 0.21782 0.21805 0.21983 0.22397 Alpha virt. eigenvalues -- 0.26746 0.27192 0.29594 0.29691 0.30856 Alpha virt. eigenvalues -- 0.31978 0.32537 0.34916 0.35098 0.37045 Alpha virt. eigenvalues -- 0.42421 0.43808 0.43920 0.45793 0.46813 Alpha virt. eigenvalues -- 0.49114 0.50067 0.52768 0.53459 0.53766 Alpha virt. eigenvalues -- 0.56003 0.56039 0.56821 0.62399 0.62855 Alpha virt. eigenvalues -- 0.64000 0.64222 0.65690 0.66262 0.66339 Alpha virt. eigenvalues -- 0.66442 0.66798 0.67238 0.68236 0.68912 Alpha virt. eigenvalues -- 0.71247 0.71792 0.72444 0.72553 0.73371 Alpha virt. eigenvalues -- 0.73717 0.75930 0.76387 0.78038 0.78629 Alpha virt. eigenvalues -- 0.78739 0.79078 0.79792 0.80121 0.82172 Alpha virt. eigenvalues -- 0.82818 0.86170 0.88349 0.89273 0.91499 Alpha virt. eigenvalues -- 0.92719 1.16313 1.20601 1.20848 1.66733 Alpha virt. eigenvalues -- 1.74828 1.74864 1.76715 6.01129 6.20070 Alpha virt. eigenvalues -- 6.27498 6.56137 6.81589 7.89030 12.33197 Alpha virt. eigenvalues -- 15.97679 17.29488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.310110 -0.048798 0.009113 -0.017602 0.009982 -0.020961 2 C -0.048798 5.372943 0.598422 0.006925 -0.000555 0.006437 3 O 0.009113 0.598422 7.473502 -0.000448 0.000037 -0.000427 4 C -0.017602 0.006925 -0.000448 5.331352 0.595225 -0.012650 5 O 0.009982 -0.000555 0.000037 0.595225 7.480897 0.000029 6 C -0.020961 0.006437 -0.000427 -0.012650 0.000029 5.335486 7 O 0.009666 -0.000542 0.000036 0.000029 0.000000 0.596811 8 C 0.003979 -0.012470 0.000029 0.012086 -0.000328 0.012692 9 O 0.010400 0.000028 0.000000 -0.000445 0.000034 -0.000461 10 P -0.008439 -0.002972 -0.001253 -0.003666 -0.001092 -0.008414 11 P -0.010015 -0.006388 -0.001402 -0.007238 -0.001194 -0.004683 12 Cl -0.055847 0.000312 -0.000001 0.003166 0.000022 0.000117 13 Cl -0.056564 0.000392 -0.000001 0.000147 0.000000 0.001376 14 Cl -0.053645 0.003354 -0.000320 0.000689 0.000007 0.000628 15 Cl -0.057637 0.000349 -0.000001 0.000119 0.000000 0.002352 16 Cl -0.055816 0.000312 -0.000001 0.002435 0.000069 0.000127 17 Cl -0.053102 0.002199 -0.000087 0.000637 0.000006 0.000735 7 8 9 10 11 12 1 Mo 0.009666 0.003979 0.010400 -0.008439 -0.010015 -0.055847 2 C -0.000542 -0.012470 0.000028 -0.002972 -0.006388 0.000312 3 O 0.000036 0.000029 0.000000 -0.001253 -0.001402 -0.000001 4 C 0.000029 0.012086 -0.000445 -0.003666 -0.007238 0.003166 5 O 0.000000 -0.000328 0.000034 -0.001092 -0.001194 0.000022 6 C 0.596811 0.012692 -0.000461 -0.008414 -0.004683 0.000117 7 O 7.477519 -0.000316 0.000034 -0.001230 -0.001118 0.000000 8 C -0.000316 5.298155 0.594592 -0.009030 -0.005218 0.001665 9 O 0.000034 0.594592 7.484325 -0.001053 -0.000992 0.000050 10 P -0.001230 -0.009030 -0.001053 4.252208 -0.004771 0.000037 11 P -0.001118 -0.005218 -0.000992 -0.004771 4.253410 0.163455 12 Cl 0.000000 0.001665 0.000050 0.000037 0.163455 7.072872 13 Cl 0.000050 0.001325 0.000057 0.000046 0.160473 -0.033835 14 Cl 0.000005 0.000044 0.000000 0.000037 0.168200 -0.034021 15 Cl -0.000069 0.001748 0.000054 0.161378 0.000048 0.000000 16 Cl 0.000000 0.002039 0.000052 0.163119 0.000037 0.000000 17 Cl 0.000007 0.000059 0.000000 0.167433 0.000037 0.000000 13 14 15 16 17 1 Mo -0.056564 -0.053645 -0.057637 -0.055816 -0.053102 2 C 0.000392 0.003354 0.000349 0.000312 0.002199 3 O -0.000001 -0.000320 -0.000001 -0.000001 -0.000087 4 C 0.000147 0.000689 0.000119 0.002435 0.000637 5 O 0.000000 0.000007 0.000000 0.000069 0.000006 6 C 0.001376 0.000628 0.002352 0.000127 0.000735 7 O 0.000050 0.000005 -0.000069 0.000000 0.000007 8 C 0.001325 0.000044 0.001748 0.002039 0.000059 9 O 0.000057 0.000000 0.000054 0.000052 0.000000 10 P 0.000046 0.000037 0.161378 0.163119 0.167433 11 P 0.160473 0.168200 0.000048 0.000037 0.000037 12 Cl -0.033835 -0.034021 0.000000 0.000000 0.000000 13 Cl 7.082865 -0.034067 0.000000 0.000000 0.000000 14 Cl -0.034067 7.064169 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.081338 -0.033936 -0.034060 16 Cl 0.000000 0.000000 -0.033936 7.073788 -0.033815 17 Cl 0.000000 0.000000 -0.034060 -0.033815 7.065872 Mulliken atomic charges: 1 1 Mo 0.085179 2 C 0.080050 3 O -0.077202 4 C 0.089238 5 O -0.083138 6 C 0.090805 7 O -0.080882 8 C 0.098950 9 O -0.086674 10 P 0.297660 11 P 0.297359 12 Cl -0.117992 13 Cl -0.122264 14 Cl -0.115080 15 Cl -0.121683 16 Cl -0.118409 17 Cl -0.115919 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.085179 2 C 0.080050 3 O -0.077202 4 C 0.089238 5 O -0.083138 6 C 0.090805 7 O -0.080882 8 C 0.098950 9 O -0.086674 10 P 0.297660 11 P 0.297359 12 Cl -0.117992 13 Cl -0.122264 14 Cl -0.115080 15 Cl -0.121683 16 Cl -0.118409 17 Cl -0.115919 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4596.4488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0083 Y= 0.0558 Z= -0.2296 Tot= 0.2364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.7079 YY= -173.1119 ZZ= -173.3721 XY= 0.0134 XZ= -0.0503 YZ= -0.0277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3106 YY= 2.2854 ZZ= 2.0252 XY= 0.0134 XZ= -0.0503 YZ= -0.0277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1876 YYY= 0.3441 ZZZ= -2.6073 XYY= -0.1081 XXY= 0.0185 XXZ= -1.7434 XZZ= 0.0851 YZZ= 0.4218 YYZ= 2.2692 XYZ= 0.0290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6753.3871 YYYY= -2041.5226 ZZZZ= -2038.6526 XXXY= -0.8078 XXXZ= 2.4876 YYYX= 1.7863 YYYZ= 45.9543 ZZZX= -1.3485 ZZZY= -46.1340 XXYY= -1430.3183 XXZZ= -1434.0682 YYZZ= -703.4338 XXYZ= -0.4580 YYXZ= -1.5937 ZZXY= -0.8908 N-N= 9.957041969216D+02 E-N=-3.394176545485D+03 KE= 5.115233454639D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3159 LenP2D= 12257. 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 -0.000112100 -0.003628285 -0.000194068 2 6 -0.000923451 -0.001323358 0.002464589 3 8 -0.000229346 0.001330277 -0.002337001 4 6 -0.000940828 -0.000683029 -0.000951423 5 8 -0.000054226 0.000694272 0.000737697 6 6 0.000945492 0.002235055 0.000797553 7 8 0.000125452 -0.001882546 -0.000632390 8 6 0.000869106 0.000192328 -0.000051825 9 8 0.000015570 -0.000084248 0.000061958 10 15 0.000069651 0.000658573 0.001147189 11 15 0.000050083 0.002960112 0.000529808 12 17 -0.000816015 -0.000104798 0.000165179 13 17 0.000515511 0.000145697 -0.000420746 14 17 0.000350216 -0.000258078 -0.000525852 15 17 -0.000539268 0.000048991 -0.000530761 16 17 0.000875806 -0.000067139 0.000075734 17 17 -0.000201654 -0.000233823 -0.000335642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003628285 RMS 0.001064105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004468925 RMS 0.001117859 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 DSYEVD returned Info= 137 IAlg= 4 N= 45 NDim= 45 NE2= 20354034 trying DSYEV. Eigenvalues --- 0.00230 0.00230 0.03027 0.03133 0.03340 Eigenvalues --- 0.03448 0.04689 0.04689 0.04689 0.04689 Eigenvalues --- 0.04689 0.04689 0.04689 0.04689 0.06419 Eigenvalues --- 0.06419 0.10133 0.10986 0.10986 0.15481 Eigenvalues --- 0.15481 0.15481 0.15481 0.16986 0.16986 Eigenvalues --- 0.17042 0.17042 0.17042 0.17042 0.17988 Eigenvalues --- 0.18888 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.19391 1.19391 1.19396 1.19396 RFO step: Lambda=-5.84525468D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03570288 RMS(Int)= 0.00036158 Iteration 2 RMS(Cart)= 0.00048163 RMS(Int)= 0.00006119 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89231 0.00008 0.00000 0.00051 0.00051 3.89282 R2 3.89232 0.00009 0.00000 0.00055 0.00055 3.89287 R3 3.89231 0.00038 0.00000 0.00243 0.00243 3.89475 R4 3.89231 0.00002 0.00000 0.00014 0.00014 3.89246 R5 4.62482 -0.00020 0.00000 -0.00182 -0.00182 4.62301 R6 4.62482 0.00010 0.00000 0.00094 0.00094 4.62576 R7 2.21745 -0.00269 0.00000 -0.00226 -0.00226 2.21520 R8 2.21747 -0.00097 0.00000 -0.00081 -0.00081 2.21666 R9 2.21747 -0.00195 0.00000 -0.00163 -0.00163 2.21583 R10 2.21745 -0.00010 0.00000 -0.00008 -0.00008 2.21737 R11 4.23729 0.00028 0.00000 0.00163 0.00163 4.23892 R12 4.23491 -0.00046 0.00000 -0.00272 -0.00272 4.23219 R13 4.23493 -0.00006 0.00000 -0.00035 -0.00035 4.23457 R14 4.23491 -0.00048 0.00000 -0.00278 -0.00278 4.23213 R15 4.23729 0.00036 0.00000 0.00212 0.00212 4.23941 R16 4.23493 -0.00011 0.00000 -0.00066 -0.00066 4.23427 A1 1.57057 0.00008 0.00000 0.00034 0.00028 1.57085 A2 1.57103 -0.00016 0.00000 -0.00158 -0.00151 1.56953 A3 1.58562 -0.00037 0.00000 0.00251 0.00259 1.58821 A4 1.55597 0.00447 0.00000 0.02180 0.02187 1.57784 A5 1.57104 0.00000 0.00000 0.00076 0.00080 1.57184 A6 1.58589 -0.00137 0.00000 -0.00601 -0.00598 1.57991 A7 1.55571 0.00259 0.00000 0.00980 0.00982 1.56553 A8 1.57054 0.00008 0.00000 0.00048 0.00043 1.57097 A9 1.55570 0.00158 0.00000 0.00685 0.00684 1.56254 A10 1.58589 -0.00280 0.00000 -0.01064 -0.01065 1.57524 A11 1.55597 -0.00032 0.00000 -0.00522 -0.00530 1.55067 A12 1.58562 -0.00379 0.00000 -0.01909 -0.01916 1.56646 A13 2.03469 0.00168 0.00000 0.00988 0.00981 2.04450 A14 2.08155 -0.00243 0.00000 -0.01593 -0.01592 2.06563 A15 2.08100 0.00074 0.00000 0.00607 0.00600 2.08700 A16 1.73108 0.00068 0.00000 -0.00245 -0.00244 1.72864 A17 1.73097 -0.00108 0.00000 0.00583 0.00571 1.73668 A18 1.73650 0.00045 0.00000 -0.00284 -0.00284 1.73366 A19 2.08155 -0.00233 0.00000 -0.01549 -0.01547 2.06609 A20 2.03469 0.00142 0.00000 0.00897 0.00888 2.04357 A21 2.08100 0.00126 0.00000 0.00797 0.00790 2.08890 A22 1.73108 0.00080 0.00000 -0.00170 -0.00169 1.72939 A23 1.73650 0.00003 0.00000 -0.00473 -0.00470 1.73180 A24 1.73097 -0.00124 0.00000 0.00515 0.00501 1.73597 A25 3.13881 0.00034 0.00000 0.00721 0.00721 3.14602 A26 3.13874 0.00010 0.00000 0.00206 0.00206 3.14080 A27 3.13878 0.00021 0.00000 0.00451 0.00451 3.14329 A28 3.13884 0.00003 0.00000 0.00061 0.00061 3.13945 A29 3.14263 0.00001 0.00000 0.00014 0.00014 3.14277 A30 3.14082 -0.00050 0.00000 -0.01048 -0.01048 3.13034 A31 3.14216 -0.00066 0.00000 -0.01391 -0.01391 3.12825 A32 3.14076 0.00005 0.00000 0.00115 0.00115 3.14191 D1 2.07641 0.00009 0.00000 0.03225 0.03233 2.10874 D2 -2.12971 0.00047 0.00000 0.02371 0.02368 -2.10603 D3 0.00000 -0.00054 0.00000 0.00940 0.00939 0.00939 D4 -2.63597 0.00014 0.00000 0.03254 0.03254 -2.60343 D5 -0.55891 0.00053 0.00000 0.02399 0.02389 -0.53502 D6 1.57080 -0.00049 0.00000 0.00969 0.00960 1.58040 D7 0.50560 0.00022 0.00000 0.03376 0.03376 0.53936 D8 2.58267 0.00060 0.00000 0.02522 0.02511 2.60778 D9 -1.57081 -0.00041 0.00000 0.01092 0.01082 -1.55999 D10 -1.06516 0.00016 0.00000 0.03331 0.03338 -1.03178 D11 1.01190 0.00054 0.00000 0.02476 0.02474 1.03664 D12 -3.14158 -0.00047 0.00000 0.01046 0.01045 -3.13113 D13 -2.07706 0.00152 0.00000 0.02655 0.02647 -2.05059 D14 0.00000 0.00002 0.00000 0.00746 0.00749 0.00749 D15 2.07641 0.00106 0.00000 0.03397 0.03397 2.11038 D16 0.00000 0.00000 0.00000 0.00681 0.00683 0.00684 D17 2.07707 -0.00150 0.00000 -0.01228 -0.01215 2.06492 D18 -2.12971 -0.00047 0.00000 0.01422 0.01434 -2.11537 D19 2.12971 0.00048 0.00000 -0.00009 -0.00012 2.12960 D20 -2.07641 -0.00102 0.00000 -0.01918 -0.01910 -2.09551 D21 0.00000 0.00002 0.00000 0.00732 0.00739 0.00739 D22 2.12971 -0.00049 0.00000 -0.01695 -0.01685 2.11286 D23 -2.07641 -0.00009 0.00000 -0.02484 -0.02485 -2.10126 D24 0.00000 0.00054 0.00000 -0.00214 -0.00207 -0.00207 D25 0.55891 -0.00046 0.00000 -0.01682 -0.01687 0.54204 D26 2.63598 -0.00006 0.00000 -0.02471 -0.02486 2.61111 D27 -1.57080 0.00057 0.00000 -0.00200 -0.00209 -1.57289 D28 -2.58266 -0.00054 0.00000 -0.01804 -0.01811 -2.60077 D29 -0.50560 -0.00014 0.00000 -0.02593 -0.02610 -0.53170 D30 1.57081 0.00049 0.00000 -0.00323 -0.00332 1.56749 D31 -1.01190 -0.00056 0.00000 -0.01801 -0.01792 -1.02982 D32 1.06516 -0.00016 0.00000 -0.02590 -0.02591 1.03925 D33 3.14158 0.00047 0.00000 -0.00319 -0.00314 3.13844 Item Value Threshold Converged? Maximum Force 0.004469 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.125968 0.001800 NO RMS Displacement 0.035677 0.001200 NO Predicted change in Energy=-2.971927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000658 -0.006888 0.019345 2 6 0 0.036515 -1.027352 1.808461 3 8 0 0.051730 -1.608989 2.826103 4 6 0 0.008239 -1.796161 -1.001495 5 8 0 0.013694 -2.819965 -1.573976 6 6 0 -0.005166 1.782026 1.042827 7 8 0 -0.006441 2.793786 1.635498 8 6 0 -0.040773 1.015375 -1.768400 9 8 0 -0.066884 1.597451 -2.786895 10 15 0 -2.445696 0.004658 0.025914 11 15 0 2.447768 0.019390 -0.034569 12 17 0 3.484343 -0.931919 -1.777005 13 17 0 3.447032 2.027409 -0.081030 14 17 0 3.604703 -0.929367 1.633365 15 17 0 -3.459650 2.005217 -0.010650 16 17 0 -3.518422 -0.965015 -1.684264 17 17 0 -3.551625 -0.939580 1.730818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059992 0.000000 3 O 3.232216 1.172232 0.000000 4 C 2.060016 2.913369 3.832418 0.000000 5 O 3.232993 3.828168 4.563836 1.173005 0.000000 6 C 2.061010 2.912137 3.831749 4.121026 5.293991 7 O 3.233539 3.825292 4.561288 5.293539 6.466478 8 C 2.059799 4.119787 5.292003 2.914666 3.840652 9 O 3.233180 5.293164 6.465375 3.835349 4.581619 10 P 2.446390 3.225507 4.084367 3.212525 4.072683 11 P 2.447846 3.210386 4.071371 3.190999 4.044309 12 Cl 4.027235 4.975158 5.781856 3.664919 3.956178 13 Cl 4.003241 4.953118 5.762195 5.224198 6.124847 14 Cl 4.055265 3.573825 3.808953 4.541847 5.172693 15 Cl 4.002899 4.972807 5.782685 5.240086 6.147398 16 Cl 4.025445 4.984033 5.788272 3.687046 3.991096 17 Cl 4.051884 3.590053 3.825170 4.568577 5.212390 6 7 8 9 10 6 C 0.000000 7 O 1.172569 0.000000 8 C 2.914106 3.840631 0.000000 9 O 3.834664 4.581750 1.173383 0.000000 10 P 3.185803 4.039797 3.166191 4.013431 0.000000 11 P 3.206954 4.063193 3.192333 4.048339 4.893861 12 Cl 5.243436 6.140979 4.027216 4.475356 6.268418 13 Cl 3.638810 3.931956 4.004524 4.455803 6.231148 14 Cl 4.553190 5.186736 5.351964 6.277266 6.329584 15 Cl 3.618437 3.905931 3.969659 4.402803 2.243140 16 Cl 5.227449 6.122370 4.002882 4.437920 2.239579 17 Cl 4.523036 5.149315 5.328458 6.244172 2.240840 11 12 13 14 15 11 P 0.000000 12 Cl 2.239544 0.000000 13 Cl 2.243397 3.411063 0.000000 14 Cl 2.240679 3.412494 3.421481 0.000000 15 Cl 6.232309 7.743760 6.907077 7.824299 0.000000 16 Cl 6.267852 7.003457 7.748710 7.857916 3.409797 17 Cl 6.326843 7.861916 7.814540 7.156999 3.422427 16 17 16 Cl 0.000000 17 Cl 3.415338 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 -0.000084 0.035021 -0.002216 2 6 0 0.013411 1.980652 -0.678904 3 8 0 0.015907 3.088178 -1.062968 4 6 0 0.017642 0.711485 1.943484 5 8 0 0.028764 1.106212 3.048023 6 6 0 -0.016084 -0.639422 -1.949685 7 8 0 -0.023279 -1.011761 -3.061544 8 6 0 -0.019167 -1.911113 0.672301 9 8 0 -0.032547 -3.019626 1.056808 10 15 0 -2.446330 0.009516 0.005341 11 15 0 2.447521 0.000902 0.001003 12 17 0 3.503656 -0.419521 1.930611 13 17 0 3.449478 -1.533574 -1.292943 14 17 0 3.583533 1.822503 -0.640783 15 17 0 -3.457574 -1.530217 -1.274613 16 17 0 -3.499749 -0.394075 1.940059 17 17 0 -3.573455 1.832486 -0.648672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2993467 0.1329623 0.1328584 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 995.6738528106 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= 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.575990825 A.U. after 18 cycles Convg = 0.9510D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 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 0.000076339 0.000047620 -0.001136660 2 6 -0.000656816 -0.000279290 0.000121597 3 8 0.000169418 0.000171868 -0.000187473 4 6 -0.000434513 -0.000606860 0.000283738 5 8 -0.000014967 0.000417774 0.000105278 6 6 0.000634687 -0.000381007 0.000646074 7 8 -0.000095409 0.000030912 -0.000148474 8 6 0.000457853 -0.000108392 0.000030071 9 8 0.000021357 0.000032022 -0.000003832 10 15 0.000110709 0.000075485 0.000737364 11 15 -0.000165004 0.001200202 0.000469756 12 17 -0.000366179 -0.000127571 -0.000321571 13 17 0.000022163 -0.000236714 -0.000093480 14 17 0.000126365 0.000044213 -0.000040144 15 17 -0.000010339 -0.000220154 -0.000089775 16 17 0.000334350 -0.000151608 -0.000309522 17 17 -0.000210016 0.000091501 -0.000062947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200202 RMS 0.000367681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001589854 RMS 0.000464636 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.15D-04 DEPred=-2.97D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D-01 3.8143D-01 Trust test= 1.40D+00 RLast= 1.27D-01 DXMaxT set to 3.81D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00230 0.02711 0.03147 0.03175 Eigenvalues --- 0.03432 0.04678 0.04689 0.04689 0.04689 Eigenvalues --- 0.04689 0.04689 0.04689 0.05004 0.06405 Eigenvalues --- 0.06508 0.10133 0.10947 0.11007 0.15454 Eigenvalues --- 0.15481 0.15481 0.15499 0.15731 0.16986 Eigenvalues --- 0.17018 0.17042 0.17042 0.17042 0.17259 Eigenvalues --- 0.18382 0.21538 0.24989 0.24990 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25583 1.19289 1.19393 1.19396 1.20014 RFO step: Lambda=-1.22904853D-04 EMin= 2.21469742D-03 Quartic linear search produced a step of 0.32787. Iteration 1 RMS(Cart)= 0.02460453 RMS(Int)= 0.00020484 Iteration 2 RMS(Cart)= 0.00023473 RMS(Int)= 0.00004854 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89282 -0.00001 0.00017 -0.00021 -0.00005 3.89277 R2 3.89287 -0.00003 0.00018 -0.00038 -0.00019 3.89267 R3 3.89475 -0.00006 0.00080 -0.00102 -0.00022 3.89453 R4 3.89246 -0.00007 0.00005 -0.00063 -0.00059 3.89187 R5 4.62301 -0.00023 -0.00060 -0.00232 -0.00291 4.62009 R6 4.62576 -0.00037 0.00031 -0.00473 -0.00442 4.62133 R7 2.21520 -0.00025 -0.00074 0.00015 -0.00059 2.21461 R8 2.21666 -0.00042 -0.00027 -0.00031 -0.00058 2.21608 R9 2.21583 -0.00005 -0.00054 0.00025 -0.00028 2.21555 R10 2.21737 0.00002 -0.00003 0.00004 0.00001 2.21738 R11 4.23892 -0.00019 0.00053 -0.00184 -0.00131 4.23761 R12 4.23219 0.00014 -0.00089 0.00168 0.00079 4.23298 R13 4.23457 0.00002 -0.00012 0.00022 0.00010 4.23468 R14 4.23213 0.00014 -0.00091 0.00164 0.00073 4.23285 R15 4.23941 -0.00020 0.00069 -0.00200 -0.00131 4.23810 R16 4.23427 0.00002 -0.00021 0.00026 0.00004 4.23431 A1 1.57085 -0.00022 0.00009 -0.00495 -0.00490 1.56596 A2 1.56953 -0.00021 -0.00049 -0.00372 -0.00417 1.56535 A3 1.58821 -0.00010 0.00085 0.00056 0.00146 1.58967 A4 1.57784 0.00139 0.00717 0.00463 0.01185 1.58969 A5 1.57184 0.00016 0.00026 0.00334 0.00364 1.57548 A6 1.57991 -0.00096 -0.00196 -0.00433 -0.00618 1.57372 A7 1.56553 0.00083 0.00322 0.00205 0.00537 1.57089 A8 1.57097 0.00028 0.00014 0.00532 0.00543 1.57640 A9 1.56254 0.00100 0.00224 0.00439 0.00659 1.56913 A10 1.57524 -0.00085 -0.00349 -0.00189 -0.00542 1.56982 A11 1.55067 0.00030 -0.00174 0.00104 -0.00075 1.54991 A12 1.56646 -0.00159 -0.00628 -0.00622 -0.01255 1.55391 A13 2.04450 0.00040 0.00322 0.00005 0.00320 2.04769 A14 2.06563 -0.00137 -0.00522 -0.00568 -0.01087 2.05476 A15 2.08700 0.00076 0.00197 0.00452 0.00646 2.09345 A16 1.72864 0.00060 -0.00080 0.00091 0.00010 1.72873 A17 1.73668 -0.00067 0.00187 -0.00206 -0.00028 1.73640 A18 1.73366 0.00032 -0.00093 0.00242 0.00154 1.73520 A19 2.06609 -0.00139 -0.00507 -0.00603 -0.01107 2.05501 A20 2.04357 0.00049 0.00291 0.00094 0.00378 2.04735 A21 2.08890 0.00054 0.00259 0.00285 0.00542 2.09432 A22 1.72939 0.00057 -0.00055 0.00067 0.00011 1.72950 A23 1.73180 0.00048 -0.00154 0.00333 0.00183 1.73363 A24 1.73597 -0.00058 0.00164 -0.00127 0.00028 1.73625 A25 3.14602 -0.00039 0.00236 -0.01298 -0.01061 3.13541 A26 3.14080 0.00002 0.00067 0.00005 0.00072 3.14152 A27 3.14329 -0.00021 0.00148 -0.00725 -0.00577 3.13752 A28 3.13945 0.00004 0.00020 0.00105 0.00125 3.14071 A29 3.14277 -0.00010 0.00005 -0.00292 -0.00287 3.13990 A30 3.13034 0.00018 -0.00344 0.00816 0.00473 3.13507 A31 3.12825 0.00025 -0.00456 0.01103 0.00647 3.13472 A32 3.14191 -0.00004 0.00038 -0.00140 -0.00103 3.14088 D1 2.10874 0.00009 0.01060 -0.02498 -0.01435 2.09439 D2 -2.10603 0.00011 0.00776 -0.02860 -0.02087 -2.12690 D3 0.00939 -0.00001 0.00308 -0.02617 -0.02307 -0.01368 D4 -2.60343 -0.00015 0.01067 -0.03000 -0.01935 -2.62279 D5 -0.53502 -0.00013 0.00783 -0.03362 -0.02587 -0.56089 D6 1.58040 -0.00025 0.00315 -0.03119 -0.02807 1.55233 D7 0.53936 0.00028 0.01107 -0.02134 -0.01029 0.52907 D8 2.60778 0.00030 0.00823 -0.02495 -0.01681 2.59097 D9 -1.55999 0.00018 0.00355 -0.02253 -0.01901 -1.57900 D10 -1.03178 0.00002 0.01095 -0.02656 -0.01559 -1.04737 D11 1.03664 0.00005 0.00811 -0.03018 -0.02211 1.01453 D12 -3.13113 -0.00008 0.00343 -0.02775 -0.02431 3.12775 D13 -2.05059 0.00053 0.00868 -0.00538 0.00325 -2.04735 D14 0.00749 0.00001 0.00245 -0.01108 -0.00859 -0.00111 D15 2.11038 0.00046 0.01114 -0.00712 0.00408 2.11446 D16 0.00684 0.00000 0.00224 -0.01123 -0.00895 -0.00212 D17 2.06492 -0.00053 -0.00398 -0.01692 -0.02079 2.04412 D18 -2.11537 -0.00007 0.00470 -0.01297 -0.00812 -2.12350 D19 2.12960 0.00009 -0.00004 -0.00896 -0.00909 2.12050 D20 -2.09551 -0.00043 -0.00626 -0.01465 -0.02093 -2.11644 D21 0.00739 0.00002 0.00242 -0.01070 -0.00826 -0.00087 D22 2.11286 -0.00011 -0.00553 0.01737 0.01191 2.12477 D23 -2.10126 -0.00007 -0.00815 0.01389 0.00575 -2.09551 D24 -0.00207 0.00004 -0.00068 0.01555 0.01489 0.01281 D25 0.54204 0.00012 -0.00553 0.02233 0.01677 0.55881 D26 2.61111 0.00015 -0.00815 0.01885 0.01061 2.62172 D27 -1.57289 0.00026 -0.00068 0.02051 0.01974 -1.55314 D28 -2.60077 -0.00032 -0.00594 0.01366 0.00769 -2.59308 D29 -0.53170 -0.00029 -0.00856 0.01018 0.00152 -0.53017 D30 1.56749 -0.00018 -0.00109 0.01184 0.01066 1.57815 D31 -1.02982 -0.00004 -0.00588 0.01896 0.01315 -1.01667 D32 1.03925 -0.00001 -0.00850 0.01548 0.00699 1.04624 D33 3.13844 0.00010 -0.00103 0.01714 0.01613 -3.12862 Item Value Threshold Converged? Maximum Force 0.001590 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.068037 0.001800 NO RMS Displacement 0.024651 0.001200 NO Predicted change in Energy=-6.067697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000444 -0.008689 0.030310 2 6 0 0.027870 -1.022479 1.823335 3 8 0 0.050723 -1.597860 2.844026 4 6 0 -0.001003 -1.806722 -0.974836 5 8 0 -0.001571 -2.833174 -1.541951 6 6 0 0.004375 1.779779 1.054349 7 8 0 0.001815 2.794144 1.642247 8 6 0 -0.031107 1.004556 -1.762406 9 8 0 -0.050120 1.582405 -2.783468 10 15 0 -2.444351 0.005671 0.022809 11 15 0 2.444679 0.028456 -0.039164 12 17 0 3.451993 -0.910270 -1.805910 13 17 0 3.442076 2.036572 -0.088110 14 17 0 3.626774 -0.930750 1.605013 15 17 0 -3.461913 2.003842 0.001630 16 17 0 -3.486822 -0.939061 -1.720268 17 17 0 -3.573839 -0.966343 1.696444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059967 0.000000 3 O 3.231871 1.171919 0.000000 4 C 2.059913 2.906137 3.824919 0.000000 5 O 3.232603 3.821602 4.556921 1.172699 0.000000 6 C 2.060895 2.905949 3.822765 4.120754 5.293406 7 O 3.233298 3.821005 4.553719 5.293118 6.465743 8 C 2.059488 4.119452 5.291358 2.919668 3.844171 9 O 3.232875 5.292839 6.464746 3.841842 4.587054 10 P 2.444849 3.226587 4.093406 3.201564 4.058903 11 P 2.445504 3.227125 4.085182 3.197612 4.053571 12 Cl 4.012199 4.990855 5.802011 3.662990 3.961608 13 Cl 4.005240 4.966711 5.771290 5.235646 6.138957 14 Cl 4.059575 3.606686 3.842958 4.536927 5.165993 15 Cl 4.004875 4.965462 5.778415 5.239445 6.144375 16 Cl 4.011376 4.991707 5.812143 3.668711 3.970697 17 Cl 4.058153 3.604380 3.853985 4.539508 5.170432 6 7 8 9 10 6 C 0.000000 7 O 1.172419 0.000000 8 C 2.921700 3.846474 0.000000 9 O 3.843275 4.588895 1.173388 0.000000 10 P 3.194963 4.047454 3.163622 4.011685 0.000000 11 P 3.196559 4.055090 3.170465 4.021192 4.889476 12 Cl 5.225277 6.125047 3.974976 4.408383 6.240996 13 Cl 3.631659 3.924723 3.991406 4.434711 6.227912 14 Cl 4.557628 5.197745 5.335261 6.252540 6.343407 15 Cl 3.629541 3.913260 3.985075 4.424332 2.242447 16 Cl 5.222934 6.116690 3.965020 4.393075 2.239995 17 Cl 4.555994 5.189364 5.329074 6.243583 2.240895 11 12 13 14 15 11 P 0.000000 12 Cl 2.239929 0.000000 13 Cl 2.242705 3.410984 0.000000 14 Cl 2.240701 3.415460 3.421371 0.000000 15 Cl 6.228294 7.717600 6.904650 7.837866 0.000000 16 Cl 6.240585 6.939403 7.715436 7.852439 3.409726 17 Cl 6.342280 7.850602 7.837423 7.201281 3.421538 16 17 16 Cl 0.000000 17 Cl 3.417929 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 -0.000170 0.048405 -0.002757 2 6 0 0.000816 2.082771 -0.326511 3 8 0 0.008625 3.239861 -0.512192 4 6 0 0.003567 0.381990 2.029963 5 8 0 0.005874 0.577667 3.186219 6 6 0 -0.001697 -0.264412 -2.039773 7 8 0 -0.007441 -0.436342 -3.199503 8 6 0 -0.005288 -1.985429 0.321248 9 8 0 -0.009242 -3.144300 0.505213 10 15 0 -2.444604 0.003595 0.001837 11 15 0 2.444871 0.000915 0.000299 12 17 0 3.470257 -0.784098 1.830495 13 17 0 3.450970 -1.275865 -1.544798 14 17 0 3.602502 1.899015 -0.278719 15 17 0 -3.453677 -1.269993 -1.543579 16 17 0 -3.469146 -0.784311 1.831344 17 17 0 -3.598776 1.904353 -0.274960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992680 0.1331572 0.1330528 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 995.9706371199 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= 12249. 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576029042 A.U. after 15 cycles Convg = 0.2469D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12249. 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 -0.000115826 -0.000133571 0.000022534 2 6 0.000575047 0.000280825 -0.000249011 3 8 -0.000302441 -0.000251597 0.000343434 4 6 -0.000192553 0.000252416 -0.000337116 5 8 0.000036098 -0.000232262 0.000203408 6 6 -0.000339360 -0.000036570 -0.000597782 7 8 0.000206077 0.000087357 0.000400410 8 6 0.000273200 0.000055470 -0.000013972 9 8 -0.000039423 -0.000026565 -0.000023438 10 15 -0.000075038 0.000193171 0.000437928 11 15 0.000044250 0.000322669 0.000382475 12 17 -0.000120935 -0.000092718 -0.000268191 13 17 -0.000045802 -0.000220740 -0.000047260 14 17 0.000091530 0.000055750 0.000038932 15 17 0.000015951 -0.000168706 -0.000037881 16 17 0.000097530 -0.000136739 -0.000219433 17 17 -0.000108306 0.000051810 -0.000035036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597782 RMS 0.000226765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000687758 RMS 0.000225242 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.82D-05 DEPred=-6.07D-05 R= 6.30D-01 SS= 1.41D+00 RLast= 9.65D-02 DXNew= 6.4149D-01 2.8940D-01 Trust test= 6.30D-01 RLast= 9.65D-02 DXMaxT set to 3.81D-01 ITU= 1 1 0 Eigenvalues --- 0.00166 0.00230 0.02567 0.03123 0.03190 Eigenvalues --- 0.03468 0.04680 0.04689 0.04689 0.04689 Eigenvalues --- 0.04689 0.04689 0.04699 0.05363 0.06419 Eigenvalues --- 0.07351 0.10136 0.10989 0.11079 0.14079 Eigenvalues --- 0.15481 0.15483 0.15504 0.15520 0.16987 Eigenvalues --- 0.17015 0.17042 0.17042 0.17043 0.17313 Eigenvalues --- 0.18719 0.20900 0.24976 0.24980 0.24991 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25190 Eigenvalues --- 0.26914 1.19388 1.19396 1.19413 1.20979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.39647540D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15400 -0.15400 Iteration 1 RMS(Cart)= 0.01599107 RMS(Int)= 0.00008072 Iteration 2 RMS(Cart)= 0.00009822 RMS(Int)= 0.00001690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001690 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89277 0.00007 -0.00001 0.00056 0.00055 3.89333 R2 3.89267 0.00005 -0.00003 0.00034 0.00031 3.89299 R3 3.89453 -0.00006 -0.00003 -0.00044 -0.00047 3.89405 R4 3.89187 0.00004 -0.00009 0.00021 0.00012 3.89199 R5 4.62009 0.00007 -0.00045 0.00007 -0.00038 4.61971 R6 4.62133 -0.00003 -0.00068 -0.00137 -0.00205 4.61928 R7 2.21461 0.00042 -0.00009 0.00024 0.00015 2.21476 R8 2.21608 0.00011 -0.00009 -0.00004 -0.00013 2.21595 R9 2.21555 0.00028 -0.00004 0.00018 0.00014 2.21569 R10 2.21738 0.00001 0.00000 0.00001 0.00001 2.21739 R11 4.23761 -0.00016 -0.00020 -0.00140 -0.00161 4.23601 R12 4.23298 0.00018 0.00012 0.00144 0.00156 4.23454 R13 4.23468 0.00001 0.00002 0.00006 0.00008 4.23475 R14 4.23285 0.00020 0.00011 0.00152 0.00163 4.23449 R15 4.23810 -0.00022 -0.00020 -0.00182 -0.00203 4.23607 R16 4.23431 0.00005 0.00001 0.00038 0.00038 4.23470 A1 1.56596 0.00000 -0.00075 -0.00108 -0.00184 1.56412 A2 1.56535 -0.00001 -0.00064 -0.00115 -0.00179 1.56357 A3 1.58967 0.00029 0.00023 0.00222 0.00246 1.59213 A4 1.58969 -0.00008 0.00183 0.00319 0.00503 1.59472 A5 1.57548 0.00001 0.00056 0.00108 0.00165 1.57713 A6 1.57372 -0.00045 -0.00095 -0.00428 -0.00519 1.56854 A7 1.57089 0.00008 0.00083 0.00130 0.00217 1.57306 A8 1.57640 0.00000 0.00084 0.00115 0.00198 1.57837 A9 1.56913 0.00015 0.00101 0.00297 0.00396 1.57309 A10 1.56982 0.00021 -0.00083 0.00015 -0.00070 1.56912 A11 1.54991 0.00031 -0.00012 0.00081 0.00068 1.55060 A12 1.55391 -0.00051 -0.00193 -0.00622 -0.00817 1.54574 A13 2.04769 0.00017 0.00049 0.00208 0.00254 2.05023 A14 2.05476 -0.00062 -0.00167 -0.00687 -0.00853 2.04623 A15 2.09345 0.00040 0.00099 0.00423 0.00522 2.09867 A16 1.72873 0.00024 0.00001 0.00001 0.00001 1.72875 A17 1.73640 -0.00035 -0.00004 -0.00008 -0.00016 1.73624 A18 1.73520 0.00017 0.00024 0.00064 0.00091 1.73611 A19 2.05501 -0.00066 -0.00171 -0.00695 -0.00864 2.04637 A20 2.04735 0.00018 0.00058 0.00185 0.00241 2.04976 A21 2.09432 0.00030 0.00083 0.00379 0.00462 2.09894 A22 1.72950 0.00024 0.00002 -0.00039 -0.00039 1.72911 A23 1.73363 0.00028 0.00028 0.00184 0.00215 1.73578 A24 1.73625 -0.00030 0.00004 0.00003 0.00004 1.73629 A25 3.13541 0.00069 -0.00163 0.01557 0.01393 3.14934 A26 3.14152 -0.00006 0.00011 -0.00144 -0.00133 3.14019 A27 3.13752 0.00046 -0.00089 0.01070 0.00981 3.14733 A28 3.14071 -0.00009 0.00019 -0.00198 -0.00178 3.13892 A29 3.13990 0.00012 -0.00044 0.00251 0.00207 3.14197 A30 3.13507 -0.00046 0.00073 -0.01096 -0.01023 3.12484 A31 3.13472 -0.00055 0.00100 -0.01303 -0.01204 3.12269 A32 3.14088 0.00002 -0.00016 0.00038 0.00023 3.14111 D1 2.09439 0.00003 -0.00221 0.00120 -0.00101 2.09338 D2 -2.12690 -0.00002 -0.00321 -0.00294 -0.00616 -2.13306 D3 -0.01368 0.00000 -0.00355 -0.00471 -0.00825 -0.02193 D4 -2.62279 0.00003 -0.00298 0.00004 -0.00295 -2.62574 D5 -0.56089 -0.00002 -0.00398 -0.00410 -0.00811 -0.56899 D6 1.55233 0.00000 -0.00432 -0.00587 -0.01019 1.54214 D7 0.52907 0.00004 -0.00159 0.00229 0.00070 0.52977 D8 2.59097 -0.00001 -0.00259 -0.00184 -0.00445 2.58651 D9 -1.57900 0.00001 -0.00293 -0.00362 -0.00654 -1.58554 D10 -1.04737 0.00005 -0.00240 0.00121 -0.00119 -1.04856 D11 1.01453 0.00000 -0.00340 -0.00293 -0.00635 1.00818 D12 3.12775 0.00002 -0.00374 -0.00470 -0.00843 3.11932 D13 -2.04735 0.00015 0.00050 0.00477 0.00526 -2.04208 D14 -0.00111 0.00000 -0.00132 -0.00239 -0.00370 -0.00480 D15 2.11446 0.00021 0.00063 0.00559 0.00625 2.12071 D16 -0.00212 0.00002 -0.00138 -0.00156 -0.00292 -0.00504 D17 2.04412 -0.00012 -0.00320 -0.00872 -0.01189 2.03224 D18 -2.12350 0.00009 -0.00125 -0.00074 -0.00194 -2.12544 D19 2.12050 -0.00008 -0.00140 -0.00372 -0.00516 2.11534 D20 -2.11644 -0.00023 -0.00322 -0.01088 -0.01413 -2.13057 D21 -0.00087 -0.00001 -0.00127 -0.00291 -0.00418 -0.00505 D22 2.12477 0.00004 0.00183 0.00137 0.00321 2.12798 D23 -2.09551 -0.00003 0.00089 -0.00360 -0.00272 -2.09823 D24 0.01281 -0.00002 0.00229 0.00184 0.00413 0.01694 D25 0.55881 0.00003 0.00258 0.00243 0.00500 0.56381 D26 2.62172 -0.00004 0.00163 -0.00254 -0.00093 2.62079 D27 -1.55314 -0.00003 0.00304 0.00290 0.00591 -1.54723 D28 -2.59308 0.00003 0.00118 0.00022 0.00140 -2.59168 D29 -0.53017 -0.00004 0.00023 -0.00475 -0.00453 -0.53470 D30 1.57815 -0.00003 0.00164 0.00069 0.00232 1.58046 D31 -1.01667 0.00003 0.00203 0.00137 0.00341 -1.01326 D32 1.04624 -0.00005 0.00108 -0.00360 -0.00253 1.04371 D33 -3.12862 -0.00003 0.00248 0.00184 0.00432 -3.12430 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.046679 0.001800 NO RMS Displacement 0.016000 0.001200 NO Predicted change in Energy=-2.928469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000633 -0.007150 0.037522 2 6 0 0.027525 -1.019340 1.831795 3 8 0 0.033747 -1.595455 2.852401 4 6 0 -0.006439 -1.808174 -0.962572 5 8 0 -0.008352 -2.840526 -1.518726 6 6 0 0.007546 1.780279 1.062854 7 8 0 0.018174 2.788761 1.660841 8 6 0 -0.023914 1.004077 -1.756514 9 8 0 -0.041031 1.580570 -2.778383 10 15 0 -2.443929 0.005178 0.021229 11 15 0 2.443377 0.034241 -0.042884 12 17 0 3.427291 -0.903783 -1.824226 13 17 0 3.441153 2.040645 -0.103754 14 17 0 3.643367 -0.925475 1.588257 15 17 0 -3.467747 1.999155 -0.003496 16 17 0 -3.462652 -0.935955 -1.738816 17 17 0 -3.588724 -0.976970 1.678523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060260 0.000000 3 O 3.232237 1.171999 0.000000 4 C 2.060080 2.903774 3.821110 0.000000 5 O 3.232647 3.813659 4.545186 1.172630 0.000000 6 C 2.060644 2.903367 3.820831 4.120624 5.293075 7 O 3.233047 3.811948 4.543282 5.292894 6.465232 8 C 2.059550 4.119809 5.291785 2.922226 3.851981 9 O 3.232941 5.293201 6.465172 3.844730 4.597161 10 P 2.444647 3.230460 4.088574 3.193348 4.049880 11 P 2.444418 3.234316 4.104254 3.200300 4.056275 12 Cl 4.001506 4.993822 5.819398 3.653885 3.955749 13 Cl 4.006320 4.976215 5.794005 5.238022 6.142236 14 Cl 4.064187 3.625250 3.882820 4.539490 5.162926 15 Cl 4.007069 4.969561 5.773892 5.234142 6.138880 16 Cl 4.001549 4.993752 5.808530 3.648113 3.950699 17 Cl 4.064101 3.619744 3.857824 4.527588 5.149205 6 7 8 9 10 6 C 0.000000 7 O 1.172493 0.000000 8 C 2.924434 3.855540 0.000000 9 O 3.846731 4.601080 1.173393 0.000000 10 P 3.200890 4.061849 3.164592 4.011684 0.000000 11 P 3.194460 4.046193 3.156681 4.005792 4.887813 12 Cl 5.218628 6.115772 3.944025 4.371692 6.221185 13 Cl 3.635714 3.923042 3.976529 4.414851 6.228398 14 Cl 4.562493 5.190650 5.325374 6.238797 6.354279 15 Cl 3.641795 3.942733 3.990394 4.429175 2.241598 16 Cl 5.222026 6.127588 3.948285 4.372766 2.240823 17 Cl 4.573251 5.214476 5.332157 6.244289 2.240936 11 12 13 14 15 11 P 0.000000 12 Cl 2.240793 0.000000 13 Cl 2.241633 3.410260 0.000000 14 Cl 2.240904 3.419385 3.420769 0.000000 15 Cl 6.229272 7.699589 6.909752 7.852075 0.000000 16 Cl 6.220824 6.890548 7.693900 7.846339 3.409726 17 Cl 6.353899 7.842135 7.855042 7.232838 3.420693 16 17 16 Cl 0.000000 17 Cl 3.419910 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 -0.000039 0.056648 0.000242 2 6 0 0.003711 2.116728 -0.026757 3 8 0 0.014921 3.288568 -0.042443 4 6 0 0.005774 0.043399 -2.059787 5 8 0 0.007193 0.050840 -3.232392 6 6 0 -0.005267 0.098558 2.060453 7 8 0 -0.014684 0.139398 3.232197 8 6 0 -0.006126 -2.002726 0.026511 9 8 0 -0.006460 -3.176018 0.041916 10 15 0 2.443952 0.000063 0.001979 11 15 0 -2.443859 0.002603 -0.000769 12 17 0 -3.445088 -1.095328 -1.678042 13 17 0 -3.455755 -0.998669 1.730832 14 17 0 -3.615598 1.911855 -0.059408 15 17 0 3.453991 -0.993623 1.738979 16 17 0 3.445443 -1.107497 -1.668834 17 17 0 3.617237 1.908127 -0.064999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991838 0.1332609 0.1331337 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 996.0600148532 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576035264 A.U. after 18 cycles Convg = 0.9779D-08 -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 0.000268397 0.000371785 -0.000226597 2 6 -0.000649134 0.000150076 -0.000326154 3 8 0.000391929 -0.000136503 0.000296394 4 6 0.000384280 -0.000023507 0.000178613 5 8 -0.000115246 -0.000123585 -0.000092477 6 6 0.000338941 -0.000316022 0.000055470 7 8 -0.000255265 0.000239778 0.000061122 8 6 -0.000607316 0.000134319 -0.000128982 9 8 0.000202076 -0.000050961 0.000055564 10 15 0.000012794 0.000117112 0.000168697 11 15 0.000038520 -0.000192152 0.000234889 12 17 0.000057969 -0.000077150 -0.000106982 13 17 -0.000020548 -0.000046316 0.000015921 14 17 0.000018428 0.000045940 -0.000055720 15 17 0.000033483 -0.000020475 0.000044748 16 17 -0.000049056 -0.000109015 -0.000074065 17 17 -0.000050253 0.000036676 -0.000100441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649134 RMS 0.000211705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000864515 RMS 0.000191284 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.22D-06 DEPred=-2.93D-05 R= 2.12D-01 Trust test= 2.12D-01 RLast= 4.52D-02 DXMaxT set to 3.81D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00146 0.00230 0.02023 0.03095 0.03231 Eigenvalues --- 0.03504 0.04621 0.04689 0.04689 0.04689 Eigenvalues --- 0.04689 0.04690 0.04715 0.06218 0.06457 Eigenvalues --- 0.08985 0.10135 0.10994 0.11134 0.13721 Eigenvalues --- 0.15482 0.15494 0.15501 0.15582 0.16987 Eigenvalues --- 0.17015 0.17042 0.17043 0.17062 0.17287 Eigenvalues --- 0.18669 0.20806 0.24970 0.24972 0.24987 Eigenvalues --- 0.24991 0.24997 0.25000 0.25228 0.26060 Eigenvalues --- 0.27332 1.19389 1.19399 1.19450 1.20597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.19885830D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66415 0.47710 -0.14125 Iteration 1 RMS(Cart)= 0.00309861 RMS(Int)= 0.00001254 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89333 -0.00004 -0.00019 0.00013 -0.00007 3.89326 R2 3.89299 0.00009 -0.00013 0.00054 0.00041 3.89340 R3 3.89405 -0.00001 0.00013 -0.00015 -0.00002 3.89403 R4 3.89199 0.00011 -0.00012 0.00063 0.00051 3.89249 R5 4.61971 0.00005 -0.00028 0.00075 0.00047 4.62018 R6 4.61928 0.00009 0.00006 0.00058 0.00065 4.61993 R7 2.21476 0.00033 -0.00013 0.00033 0.00020 2.21495 R8 2.21595 0.00015 -0.00004 0.00014 0.00010 2.21605 R9 2.21569 0.00024 -0.00009 0.00022 0.00013 2.21582 R10 2.21739 -0.00008 0.00000 -0.00004 -0.00004 2.21735 R11 4.23601 -0.00003 0.00035 -0.00053 -0.00017 4.23583 R12 4.23454 0.00013 -0.00041 0.00094 0.00053 4.23507 R13 4.23475 -0.00006 -0.00001 -0.00023 -0.00024 4.23451 R14 4.23449 0.00014 -0.00045 0.00105 0.00060 4.23509 R15 4.23607 -0.00005 0.00050 -0.00077 -0.00027 4.23580 R16 4.23470 -0.00005 -0.00012 -0.00003 -0.00016 4.23454 A1 1.56412 -0.00006 -0.00007 -0.00025 -0.00033 1.56379 A2 1.56357 -0.00006 0.00001 -0.00047 -0.00046 1.56311 A3 1.59213 -0.00018 -0.00062 0.00027 -0.00034 1.59179 A4 1.59472 -0.00004 -0.00001 -0.00023 -0.00024 1.59448 A5 1.57713 0.00007 -0.00004 0.00065 0.00061 1.57774 A6 1.56854 0.00028 0.00087 -0.00052 0.00037 1.56890 A7 1.57306 -0.00051 0.00003 -0.00149 -0.00145 1.57162 A8 1.57837 0.00004 0.00010 0.00008 0.00017 1.57855 A9 1.57309 -0.00001 -0.00040 0.00057 0.00016 1.57325 A10 1.56912 0.00024 -0.00053 0.00148 0.00095 1.57007 A11 1.55060 -0.00046 -0.00034 -0.00064 -0.00098 1.54962 A12 1.54574 0.00067 0.00097 0.00060 0.00156 1.54730 A13 2.05023 -0.00011 -0.00040 0.00047 0.00006 2.05030 A14 2.04623 -0.00006 0.00133 -0.00186 -0.00053 2.04570 A15 2.09867 0.00027 -0.00084 0.00159 0.00075 2.09942 A16 1.72875 0.00008 0.00001 0.00032 0.00033 1.72908 A17 1.73624 -0.00011 0.00001 -0.00017 -0.00017 1.73608 A18 1.73611 -0.00011 -0.00009 -0.00045 -0.00053 1.73558 A19 2.04637 -0.00003 0.00134 -0.00175 -0.00041 2.04596 A20 2.04976 -0.00004 -0.00027 0.00032 0.00004 2.04980 A21 2.09894 0.00015 -0.00079 0.00137 0.00058 2.09952 A22 1.72911 0.00002 0.00015 -0.00015 0.00000 1.72911 A23 1.73578 -0.00003 -0.00046 0.00037 -0.00009 1.73569 A24 1.73629 -0.00009 0.00002 -0.00020 -0.00019 1.73610 A25 3.14934 -0.00086 -0.00618 -0.00274 -0.00891 3.14042 A26 3.14019 0.00025 0.00055 0.00264 0.00319 3.14338 A27 3.14733 -0.00057 -0.00411 -0.00181 -0.00592 3.14142 A28 3.13892 0.00045 0.00078 0.00486 0.00564 3.14456 A29 3.14197 -0.00004 -0.00110 0.00105 -0.00005 3.14192 A30 3.12484 0.00005 0.00410 -0.00519 -0.00109 3.12376 A31 3.12269 0.00011 0.00496 -0.00559 -0.00064 3.12205 A32 3.14111 0.00002 -0.00022 0.00066 0.00044 3.14155 D1 2.09338 0.00000 -0.00169 0.00137 -0.00032 2.09306 D2 -2.13306 -0.00003 -0.00088 0.00063 -0.00026 -2.13332 D3 -0.02193 0.00001 -0.00049 -0.00037 -0.00086 -0.02278 D4 -2.62574 -0.00005 -0.00174 0.00110 -0.00065 -2.62638 D5 -0.56899 -0.00008 -0.00093 0.00036 -0.00058 -0.56957 D6 1.54214 -0.00004 -0.00054 -0.00064 -0.00118 1.54096 D7 0.52977 0.00005 -0.00169 0.00183 0.00013 0.52990 D8 2.58651 0.00003 -0.00088 0.00109 0.00020 2.58671 D9 -1.58554 0.00007 -0.00049 0.00009 -0.00040 -1.58594 D10 -1.04856 0.00002 -0.00180 0.00176 -0.00004 -1.04860 D11 1.00818 -0.00001 -0.00099 0.00103 0.00003 1.00821 D12 3.11932 0.00003 -0.00060 0.00002 -0.00057 3.11875 D13 -2.04208 -0.00007 -0.00131 0.00066 -0.00065 -2.04273 D14 -0.00480 -0.00001 0.00003 -0.00074 -0.00071 -0.00552 D15 2.12071 0.00002 -0.00152 0.00146 -0.00005 2.12066 D16 -0.00504 0.00001 -0.00028 -0.00004 -0.00032 -0.00536 D17 2.03224 0.00007 0.00106 -0.00145 -0.00038 2.03186 D18 -2.12544 0.00010 -0.00050 0.00076 0.00028 -2.12515 D19 2.11534 -0.00010 0.00045 -0.00198 -0.00155 2.11380 D20 -2.13057 -0.00004 0.00179 -0.00338 -0.00160 -2.13217 D21 -0.00505 -0.00001 0.00024 -0.00118 -0.00094 -0.00600 D22 2.12798 0.00003 0.00060 -0.00068 -0.00007 2.12791 D23 -2.09823 0.00000 0.00172 -0.00212 -0.00039 -2.09862 D24 0.01694 -0.00003 0.00072 -0.00079 -0.00008 0.01686 D25 0.56381 0.00010 0.00069 -0.00039 0.00030 0.56411 D26 2.62079 0.00006 0.00181 -0.00183 -0.00003 2.62076 D27 -1.54723 0.00004 0.00080 -0.00050 0.00029 -1.54694 D28 -2.59168 -0.00002 0.00061 -0.00111 -0.00050 -2.59218 D29 -0.53470 -0.00006 0.00174 -0.00255 -0.00083 -0.53553 D30 1.58046 -0.00008 0.00073 -0.00123 -0.00051 1.57995 D31 -1.01326 0.00001 0.00071 -0.00108 -0.00035 -1.01362 D32 1.04371 -0.00002 0.00184 -0.00252 -0.00068 1.04304 D33 -3.12430 -0.00005 0.00083 -0.00119 -0.00036 -3.12467 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.017662 0.001800 NO RMS Displacement 0.003099 0.001200 NO Predicted change in Energy=-9.874759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000479 -0.006025 0.037485 2 6 0 0.026768 -1.018079 1.831804 3 8 0 0.043093 -1.594104 2.852468 4 6 0 -0.005256 -1.807633 -0.962015 5 8 0 -0.010124 -2.840750 -1.516837 6 6 0 0.007125 1.780991 1.063510 7 8 0 0.010667 2.789032 1.662463 8 6 0 -0.026196 1.005713 -1.756541 9 8 0 -0.037911 1.582098 -2.778522 10 15 0 -2.444333 0.005632 0.020957 11 15 0 2.443609 0.033012 -0.042770 12 17 0 3.426053 -0.906571 -1.824503 13 17 0 3.443312 2.038268 -0.104510 14 17 0 3.643620 -0.927217 1.587940 15 17 0 -3.468784 1.999186 -0.003349 16 17 0 -3.461704 -0.935823 -1.740056 17 17 0 -3.590394 -0.977654 1.676526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060224 0.000000 3 O 3.232327 1.172104 0.000000 4 C 2.060297 2.903419 3.820760 0.000000 5 O 3.232908 3.812726 4.543983 1.172682 0.000000 6 C 2.060631 2.902663 3.820069 4.120816 5.293296 7 O 3.233111 3.810909 4.541920 5.293153 6.465511 8 C 2.059819 4.120043 5.292146 2.923462 3.853959 9 O 3.233188 5.293411 6.465513 3.845912 4.599371 10 P 2.444896 3.230091 4.094374 3.194255 4.048713 11 P 2.444760 3.234184 4.097851 3.198425 4.056130 12 Cl 4.001567 4.993611 5.813018 3.650983 3.955126 13 Cl 4.006544 4.976278 5.787861 5.236305 6.142126 14 Cl 4.065093 3.626203 3.873959 4.537808 5.162470 15 Cl 4.007285 4.968960 5.779335 5.235164 6.138237 16 Cl 4.001360 4.993433 5.814483 3.648621 3.948668 17 Cl 4.065082 3.620719 3.868473 4.528133 5.146555 6 7 8 9 10 6 C 0.000000 7 O 1.172563 0.000000 8 C 2.924869 3.856316 0.000000 9 O 3.847440 4.602325 1.173372 0.000000 10 P 3.201322 4.058188 3.163392 4.014125 0.000000 11 P 3.196208 4.052490 3.159604 4.005240 4.888435 12 Cl 5.220410 6.122195 3.947084 4.370660 6.220873 13 Cl 3.638385 3.933051 3.979053 4.413314 6.229905 14 Cl 4.564374 5.197538 5.328163 6.238295 6.355220 15 Cl 3.642492 3.937686 3.988995 4.432430 2.241506 16 Cl 5.222435 6.124462 3.946206 4.375008 2.241104 17 Cl 4.574719 5.211119 5.331342 6.246593 2.240807 11 12 13 14 15 11 P 0.000000 12 Cl 2.241112 0.000000 13 Cl 2.241488 3.410389 0.000000 14 Cl 2.240822 3.419435 3.420324 0.000000 15 Cl 6.230874 7.700572 6.912947 7.853810 0.000000 16 Cl 6.220301 6.888336 7.694119 7.846098 3.410349 17 Cl 6.355047 7.841734 7.857538 7.234733 3.420285 16 17 16 Cl 0.000000 17 Cl 3.419261 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 0.000053 0.056155 0.001509 2 6 0 0.003513 2.116222 -0.023751 3 8 0 0.004111 3.288233 -0.038414 4 6 0 0.003626 0.045329 -2.058756 5 8 0 0.007495 0.055174 -3.231390 6 6 0 -0.003993 0.097266 2.061726 7 8 0 -0.005803 0.138148 3.233575 8 6 0 -0.003014 -2.003508 0.026633 9 8 0 -0.008242 -3.176781 0.040984 10 15 0 2.444321 0.000728 0.001409 11 15 0 -2.444113 0.002333 -0.000444 12 17 0 -3.444146 -1.094340 -1.679678 13 17 0 -3.456736 -1.000901 1.729408 14 17 0 -3.616718 1.910997 -0.057733 15 17 0 3.456202 -0.993312 1.737016 16 17 0 3.444176 -1.105778 -1.671456 17 17 0 3.618009 1.908363 -0.066440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991798 0.1332280 0.1331093 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 995.9902440097 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576043221 A.U. after 10 cycles Convg = 0.8056D-08 -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 -0.000125407 0.000253882 -0.000167821 2 6 0.000246681 0.000066886 -0.000210482 3 8 -0.000071066 -0.000044477 0.000147283 4 6 -0.000050166 -0.000073698 0.000161822 5 8 0.000070174 -0.000012122 -0.000057474 6 6 -0.000171476 -0.000224532 0.000097592 7 8 0.000035406 0.000139943 -0.000010082 8 6 0.000196663 0.000059256 -0.000092694 9 8 -0.000139225 -0.000026621 0.000058834 10 15 0.000019035 0.000076622 0.000111200 11 15 -0.000012049 -0.000136536 0.000140430 12 17 0.000032948 -0.000061685 -0.000054193 13 17 -0.000018478 -0.000008727 0.000025251 14 17 0.000010047 0.000035477 -0.000055734 15 17 0.000018450 -0.000006022 0.000023638 16 17 -0.000031870 -0.000064002 -0.000053368 17 17 -0.000009666 0.000026356 -0.000064200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253882 RMS 0.000104608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000321252 RMS 0.000089233 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.96D-06 DEPred=-9.87D-06 R= 8.06D-01 SS= 1.41D+00 RLast= 1.35D-02 DXNew= 6.4149D-01 4.0512D-02 Trust test= 8.06D-01 RLast= 1.35D-02 DXMaxT set to 3.81D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00133 0.00229 0.02165 0.03090 0.03266 Eigenvalues --- 0.03503 0.04575 0.04688 0.04689 0.04689 Eigenvalues --- 0.04689 0.04690 0.05256 0.06377 0.07137 Eigenvalues --- 0.10095 0.10551 0.10991 0.11168 0.13932 Eigenvalues --- 0.15481 0.15492 0.15526 0.15575 0.16987 Eigenvalues --- 0.17004 0.17042 0.17043 0.17059 0.17251 Eigenvalues --- 0.17798 0.20704 0.23981 0.24972 0.24974 Eigenvalues --- 0.24988 0.24992 0.25003 0.25039 0.25317 Eigenvalues --- 0.29442 1.19202 1.19392 1.19412 1.19582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.49234931D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74502 0.16557 0.11583 -0.02642 Iteration 1 RMS(Cart)= 0.00176091 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89326 -0.00006 -0.00003 -0.00028 -0.00031 3.89295 R2 3.89340 0.00002 -0.00014 0.00036 0.00022 3.89362 R3 3.89403 -0.00003 0.00004 -0.00018 -0.00014 3.89389 R4 3.89249 0.00004 -0.00016 0.00050 0.00034 3.89284 R5 4.62018 0.00000 -0.00016 0.00031 0.00014 4.62033 R6 4.61993 0.00001 -0.00010 0.00031 0.00022 4.62014 R7 2.21495 0.00015 -0.00008 0.00021 0.00013 2.21509 R8 2.21605 0.00004 -0.00003 0.00007 0.00005 2.21609 R9 2.21582 0.00012 -0.00005 0.00015 0.00010 2.21592 R10 2.21735 -0.00006 0.00001 -0.00006 -0.00005 2.21730 R11 4.23583 -0.00001 0.00015 -0.00026 -0.00011 4.23573 R12 4.23507 0.00008 -0.00025 0.00074 0.00049 4.23556 R13 4.23451 -0.00005 0.00006 -0.00035 -0.00029 4.23422 R14 4.23509 0.00008 -0.00028 0.00079 0.00051 4.23559 R15 4.23580 -0.00002 0.00022 -0.00036 -0.00014 4.23566 R16 4.23454 -0.00005 0.00001 -0.00026 -0.00025 4.23429 A1 1.56379 -0.00005 0.00012 -0.00069 -0.00058 1.56321 A2 1.56311 -0.00004 0.00017 -0.00078 -0.00061 1.56250 A3 1.59179 0.00021 -0.00009 0.00054 0.00045 1.59224 A4 1.59448 -0.00032 -0.00008 -0.00091 -0.00098 1.59350 A5 1.57774 0.00006 -0.00021 0.00099 0.00078 1.57852 A6 1.56890 0.00006 0.00021 -0.00008 0.00013 1.56903 A7 1.57162 -0.00017 0.00032 -0.00123 -0.00091 1.57070 A8 1.57855 0.00003 -0.00008 0.00049 0.00041 1.57896 A9 1.57325 -0.00017 -0.00022 -0.00009 -0.00031 1.57294 A10 1.57007 0.00029 -0.00032 0.00147 0.00114 1.57121 A11 1.54962 0.00002 0.00017 -0.00031 -0.00014 1.54948 A12 1.54730 0.00010 0.00000 0.00067 0.00067 1.54797 A13 2.05030 -0.00006 -0.00016 0.00014 -0.00002 2.05028 A14 2.04570 -0.00003 0.00061 -0.00095 -0.00034 2.04536 A15 2.09942 0.00012 -0.00049 0.00102 0.00054 2.09996 A16 1.72908 0.00005 -0.00008 0.00039 0.00031 1.72939 A17 1.73608 -0.00005 0.00005 -0.00019 -0.00014 1.73594 A18 1.73558 -0.00005 0.00009 -0.00050 -0.00040 1.73518 A19 2.04596 -0.00002 0.00059 -0.00083 -0.00024 2.04572 A20 2.04980 -0.00006 -0.00013 0.00003 -0.00009 2.04970 A21 2.09952 0.00013 -0.00042 0.00093 0.00051 2.10003 A22 1.72911 0.00004 0.00004 0.00017 0.00021 1.72932 A23 1.73569 -0.00005 -0.00012 -0.00010 -0.00022 1.73547 A24 1.73610 -0.00005 0.00005 -0.00027 -0.00022 1.73588 A25 3.14042 0.00016 0.00075 -0.00035 0.00040 3.14082 A26 3.14338 -0.00016 -0.00067 -0.00098 -0.00165 3.14173 A27 3.14142 0.00008 0.00048 -0.00067 -0.00019 3.14123 A28 3.14456 -0.00031 -0.00124 -0.00214 -0.00338 3.14118 A29 3.14192 -0.00005 -0.00025 -0.00053 -0.00078 3.14114 A30 3.12376 0.00008 0.00132 -0.00052 0.00080 3.12456 A31 3.12205 0.00013 0.00141 0.00028 0.00169 3.12374 A32 3.14155 -0.00001 -0.00016 0.00005 -0.00011 3.14145 D1 2.09306 0.00000 -0.00021 -0.00037 -0.00057 2.09249 D2 -2.13332 -0.00001 0.00006 -0.00050 -0.00044 -2.13376 D3 -0.02278 0.00001 0.00035 -0.00121 -0.00086 -0.02365 D4 -2.62638 -0.00005 -0.00008 -0.00106 -0.00115 -2.62753 D5 -0.56957 -0.00006 0.00019 -0.00120 -0.00101 -0.57058 D6 1.54096 -0.00004 0.00047 -0.00191 -0.00144 1.53953 D7 0.52990 0.00004 -0.00037 0.00042 0.00005 0.52995 D8 2.58671 0.00003 -0.00010 0.00028 0.00018 2.58689 D9 -1.58594 0.00005 0.00019 -0.00043 -0.00024 -1.58619 D10 -1.04860 0.00001 -0.00030 -0.00007 -0.00037 -1.04897 D11 1.00821 0.00000 -0.00002 -0.00021 -0.00024 1.00797 D12 3.11875 0.00002 0.00026 -0.00092 -0.00066 3.11809 D13 -2.04273 -0.00004 -0.00022 -0.00053 -0.00075 -2.04349 D14 -0.00552 0.00000 0.00029 -0.00078 -0.00050 -0.00601 D15 2.12066 0.00001 -0.00044 0.00024 -0.00020 2.12046 D16 -0.00536 0.00000 0.00011 -0.00049 -0.00038 -0.00574 D17 2.03186 0.00004 0.00061 -0.00074 -0.00013 2.03173 D18 -2.12515 0.00005 -0.00011 0.00029 0.00018 -2.12498 D19 2.11380 -0.00006 0.00062 -0.00190 -0.00129 2.11251 D20 -2.13217 -0.00002 0.00112 -0.00215 -0.00104 -2.13321 D21 -0.00600 -0.00001 0.00040 -0.00113 -0.00073 -0.00673 D22 2.12791 0.00001 0.00004 0.00001 0.00006 2.12797 D23 -2.09862 0.00000 0.00049 -0.00042 0.00007 -2.09855 D24 0.01686 -0.00001 0.00004 0.00009 0.00014 0.01700 D25 0.56411 0.00006 -0.00008 0.00073 0.00065 0.56476 D26 2.62076 0.00005 0.00037 0.00030 0.00067 2.62143 D27 -1.54694 0.00004 -0.00008 0.00082 0.00073 -1.54621 D28 -2.59218 -0.00002 0.00021 -0.00073 -0.00053 -2.59271 D29 -0.53553 -0.00003 0.00066 -0.00117 -0.00052 -0.53605 D30 1.57995 -0.00005 0.00021 -0.00065 -0.00045 1.57950 D31 -1.01362 0.00000 0.00013 -0.00028 -0.00015 -1.01376 D32 1.04304 -0.00001 0.00058 -0.00072 -0.00013 1.04290 D33 -3.12467 -0.00003 0.00013 -0.00020 -0.00007 -3.12473 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.008427 0.001800 NO RMS Displacement 0.001761 0.001200 NO Predicted change in Energy=-1.933456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000582 -0.005231 0.037353 2 6 0 0.027891 -1.017051 1.831600 3 8 0 0.044335 -1.592427 2.852711 4 6 0 -0.004521 -1.807598 -0.961026 5 8 0 -0.007121 -2.840747 -1.515854 6 6 0 0.006200 1.781172 1.064302 7 8 0 0.008929 2.789710 1.662526 8 6 0 -0.026474 1.006810 -1.756704 9 8 0 -0.042370 1.583367 -2.778501 10 15 0 -2.444308 0.005982 0.020702 11 15 0 2.443866 0.031885 -0.042624 12 17 0 3.425409 -0.908770 -1.824625 13 17 0 3.444934 2.036378 -0.104284 14 17 0 3.643822 -0.928999 1.587556 15 17 0 -3.469060 1.999329 -0.002675 16 17 0 -3.460859 -0.935300 -1.741204 17 17 0 -3.591229 -0.978431 1.674796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060060 0.000000 3 O 3.232235 1.172175 0.000000 4 C 2.060415 2.902547 3.820114 0.000000 5 O 3.233058 3.812158 4.543711 1.172706 0.000000 6 C 2.060557 2.901598 3.818511 4.120842 5.293347 7 O 3.233103 3.810561 4.541026 5.293245 6.465632 8 C 2.060001 4.120061 5.292235 2.924804 3.855137 9 O 3.233346 5.293406 6.465581 3.847505 4.600903 10 P 2.444972 3.230745 4.094939 3.194593 4.050278 11 P 2.444874 3.232634 4.096230 3.197148 4.053364 12 Cl 4.001597 4.992277 5.811757 3.649398 3.950966 13 Cl 4.006469 4.974662 5.785855 5.235350 6.139671 14 Cl 4.065670 3.625227 3.872604 4.536255 5.159004 15 Cl 4.007279 4.969083 5.779090 5.235854 6.140120 16 Cl 4.001233 4.994296 5.815690 3.649090 3.950926 17 Cl 4.065642 3.622721 3.870633 4.527643 5.147261 6 7 8 9 10 6 C 0.000000 7 O 1.172616 0.000000 8 C 2.925539 3.856309 0.000000 9 O 3.848198 4.602240 1.173346 0.000000 10 P 3.200842 4.057474 3.163345 4.011607 0.000000 11 P 3.198047 4.054880 3.160875 4.009176 4.888652 12 Cl 5.222325 6.124648 3.948362 4.375628 6.220577 13 Cl 3.640826 3.936402 3.980098 4.417912 6.230674 14 Cl 4.566303 5.200660 5.329400 6.241991 6.355670 15 Cl 3.641904 3.936242 3.989124 4.429497 2.241450 16 Cl 5.222124 6.123765 3.945507 4.371011 2.241362 17 Cl 4.574889 5.211543 5.331402 6.244123 2.240652 11 12 13 14 15 11 P 0.000000 12 Cl 2.241380 0.000000 13 Cl 2.241413 3.410843 0.000000 14 Cl 2.240687 3.419223 3.419845 0.000000 15 Cl 6.231784 7.701315 6.914840 7.854746 0.000000 16 Cl 6.219839 6.886824 7.694176 7.845838 3.410953 17 Cl 6.355521 7.841174 7.858867 7.235746 3.419925 16 17 16 Cl 0.000000 17 Cl 3.418759 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 -0.000024 0.055683 0.002688 2 6 0 0.001548 2.115704 -0.009794 3 8 0 0.001537 3.287860 -0.016499 4 6 0 0.002143 0.058824 -2.057724 5 8 0 0.003286 0.075889 -3.230305 6 6 0 -0.002246 0.085272 2.063030 7 8 0 -0.002819 0.118091 3.235186 8 6 0 -0.001846 -2.004277 0.015455 9 8 0 -0.002399 -3.177600 0.022860 10 15 0 2.444345 0.001386 0.000861 11 15 0 -2.444308 0.002030 -0.000198 12 17 0 -3.443631 -1.084489 -1.686797 13 17 0 -3.457204 -1.011735 1.723243 14 17 0 -3.617677 1.910372 -0.046185 15 17 0 3.457625 -1.001926 1.730232 16 17 0 3.443180 -1.095297 -1.679412 17 17 0 3.618061 1.909136 -0.057466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991852 0.1332097 0.1331020 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 995.9639098377 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576045907 A.U. after 10 cycles Convg = 0.7570D-08 -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 0.000020835 0.000004531 0.000032863 2 6 0.000090306 0.000032100 -0.000065942 3 8 -0.000030577 -0.000007754 0.000034727 4 6 0.000041816 -0.000006076 -0.000028463 5 8 -0.000003335 0.000007825 0.000029071 6 6 -0.000102516 -0.000031616 -0.000046052 7 8 0.000031218 0.000016485 0.000020110 8 6 -0.000084415 0.000035304 -0.000030355 9 8 0.000022260 -0.000012900 0.000032959 10 15 0.000020083 0.000054320 0.000043270 11 15 -0.000011604 -0.000076980 0.000067549 12 17 0.000014992 -0.000031370 -0.000018746 13 17 -0.000008625 0.000010214 0.000015099 14 17 -0.000003149 0.000021278 -0.000039323 15 17 0.000008934 0.000000647 0.000012683 16 17 -0.000010185 -0.000032115 -0.000027571 17 17 0.000003961 0.000016106 -0.000031882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102516 RMS 0.000037143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116777 RMS 0.000036160 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.69D-06 DEPred=-1.93D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 6.24D-03 DXNew= 6.4149D-01 1.8726D-02 Trust test= 1.39D+00 RLast= 6.24D-03 DXMaxT set to 3.81D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00125 0.00229 0.02160 0.03082 0.03232 Eigenvalues --- 0.03503 0.04531 0.04687 0.04689 0.04689 Eigenvalues --- 0.04690 0.04823 0.05333 0.06305 0.09134 Eigenvalues --- 0.10093 0.10478 0.11009 0.11214 0.13721 Eigenvalues --- 0.14058 0.15482 0.15497 0.15627 0.15854 Eigenvalues --- 0.16989 0.17021 0.17042 0.17046 0.17192 Eigenvalues --- 0.17573 0.20495 0.21465 0.24973 0.24983 Eigenvalues --- 0.24989 0.24992 0.25031 0.25177 0.25400 Eigenvalues --- 0.29277 1.18927 1.19397 1.19505 1.19716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.90700378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25099 -0.12195 -0.07611 -0.10520 0.05227 Iteration 1 RMS(Cart)= 0.00116790 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89295 -0.00004 -0.00005 -0.00035 -0.00040 3.89255 R2 3.89362 0.00000 0.00014 -0.00007 0.00007 3.89369 R3 3.89389 -0.00003 -0.00005 -0.00019 -0.00025 3.89364 R4 3.89284 0.00001 0.00019 0.00001 0.00020 3.89303 R5 4.62033 -0.00002 0.00023 -0.00044 -0.00021 4.62012 R6 4.62014 -0.00001 0.00026 -0.00029 -0.00003 4.62011 R7 2.21509 0.00003 0.00010 -0.00002 0.00008 2.21517 R8 2.21609 -0.00002 0.00005 -0.00005 -0.00001 2.21609 R9 2.21592 0.00002 0.00006 -0.00001 0.00006 2.21598 R10 2.21730 -0.00004 -0.00002 -0.00004 -0.00005 2.21725 R11 4.23573 0.00000 -0.00007 0.00000 -0.00006 4.23566 R12 4.23556 0.00004 0.00023 0.00022 0.00045 4.23601 R13 4.23422 -0.00003 -0.00011 -0.00023 -0.00033 4.23389 R14 4.23559 0.00003 0.00025 0.00017 0.00042 4.23601 R15 4.23566 0.00000 -0.00011 0.00010 -0.00001 4.23564 R16 4.23429 -0.00004 -0.00007 -0.00031 -0.00037 4.23391 A1 1.56321 0.00000 -0.00003 -0.00011 -0.00013 1.56308 A2 1.56250 0.00000 -0.00009 -0.00022 -0.00031 1.56218 A3 1.59224 0.00008 0.00012 0.00030 0.00042 1.59266 A4 1.59350 -0.00009 -0.00063 -0.00005 -0.00069 1.59281 A5 1.57852 0.00002 0.00017 0.00036 0.00053 1.57905 A6 1.56903 0.00006 0.00013 0.00019 0.00031 1.56935 A7 1.57070 -0.00008 -0.00058 -0.00020 -0.00079 1.56991 A8 1.57896 -0.00001 -0.00005 -0.00003 -0.00008 1.57887 A9 1.57294 -0.00009 -0.00019 -0.00027 -0.00046 1.57249 A10 1.57121 0.00012 0.00065 0.00029 0.00095 1.57216 A11 1.54948 -0.00009 -0.00009 -0.00047 -0.00056 1.54892 A12 1.54797 0.00010 0.00059 0.00023 0.00082 1.54880 A13 2.05028 -0.00002 -0.00003 -0.00002 -0.00005 2.05023 A14 2.04536 -0.00003 -0.00004 -0.00026 -0.00029 2.04507 A15 2.09996 0.00005 0.00017 0.00022 0.00039 2.10034 A16 1.72939 0.00003 0.00012 0.00022 0.00034 1.72973 A17 1.73594 -0.00002 -0.00005 -0.00004 -0.00008 1.73586 A18 1.73518 -0.00001 -0.00020 -0.00011 -0.00031 1.73487 A19 2.04572 0.00000 0.00001 -0.00012 -0.00012 2.04560 A20 2.04970 -0.00004 -0.00009 -0.00010 -0.00019 2.04952 A21 2.10003 0.00006 0.00016 0.00026 0.00042 2.10045 A22 1.72932 0.00003 0.00003 0.00028 0.00031 1.72963 A23 1.73547 -0.00003 -0.00005 -0.00025 -0.00030 1.73517 A24 1.73588 -0.00001 -0.00009 -0.00007 -0.00016 1.73572 A25 3.14082 0.00007 0.00024 0.00061 0.00085 3.14167 A26 3.14173 0.00001 -0.00011 0.00022 0.00011 3.14184 A27 3.14123 0.00007 0.00001 0.00107 0.00108 3.14230 A28 3.14118 0.00005 -0.00028 0.00123 0.00095 3.14213 A29 3.14114 -0.00002 0.00006 -0.00073 -0.00067 3.14048 A30 3.12456 -0.00003 -0.00073 0.00009 -0.00063 3.12392 A31 3.12374 -0.00002 -0.00063 0.00078 0.00014 3.12388 A32 3.14145 -0.00001 0.00010 -0.00038 -0.00028 3.14116 D1 2.09249 -0.00001 0.00051 0.00016 0.00067 2.09316 D2 -2.13376 -0.00001 0.00062 0.00024 0.00086 -2.13290 D3 -0.02365 0.00000 0.00044 0.00003 0.00047 -0.02318 D4 -2.62753 -0.00001 0.00048 0.00006 0.00054 -2.62698 D5 -0.57058 0.00000 0.00059 0.00013 0.00073 -0.56985 D6 1.53953 0.00000 0.00042 -0.00007 0.00034 1.53987 D7 0.52995 0.00000 0.00060 0.00039 0.00100 0.53094 D8 2.58689 0.00000 0.00071 0.00047 0.00119 2.58807 D9 -1.58619 0.00000 0.00053 0.00026 0.00080 -1.58539 D10 -1.04897 0.00001 0.00065 0.00042 0.00107 -1.04790 D11 1.00797 0.00001 0.00076 0.00049 0.00126 1.00923 D12 3.11809 0.00001 0.00058 0.00029 0.00087 3.11895 D13 -2.04349 -0.00001 -0.00016 -0.00004 -0.00020 -2.04368 D14 -0.00601 0.00000 0.00004 0.00007 0.00011 -0.00591 D15 2.12046 0.00000 0.00006 0.00017 0.00022 2.12068 D16 -0.00574 0.00000 0.00018 -0.00006 0.00012 -0.00562 D17 2.03173 0.00001 0.00038 0.00005 0.00042 2.03215 D18 -2.12498 0.00001 0.00040 0.00014 0.00054 -2.12444 D19 2.11251 -0.00001 -0.00032 -0.00022 -0.00054 2.11197 D20 -2.13321 0.00000 -0.00012 -0.00012 -0.00023 -2.13344 D21 -0.00673 0.00000 -0.00010 -0.00002 -0.00012 -0.00685 D22 2.12797 0.00000 -0.00045 -0.00030 -0.00075 2.12722 D23 -2.09855 0.00001 -0.00048 -0.00009 -0.00057 -2.09912 D24 0.01700 0.00000 -0.00054 -0.00005 -0.00059 0.01641 D25 0.56476 0.00000 -0.00041 -0.00019 -0.00060 0.56417 D26 2.62143 0.00001 -0.00044 0.00002 -0.00041 2.62101 D27 -1.54621 0.00000 -0.00050 0.00006 -0.00043 -1.54664 D28 -2.59271 0.00000 -0.00053 -0.00052 -0.00104 -2.59375 D29 -0.53605 0.00001 -0.00056 -0.00031 -0.00086 -0.53691 D30 1.57950 0.00000 -0.00061 -0.00027 -0.00088 1.57862 D31 -1.01376 -0.00001 -0.00059 -0.00055 -0.00115 -1.01491 D32 1.04290 -0.00001 -0.00062 -0.00034 -0.00096 1.04194 D33 -3.12473 -0.00002 -0.00068 -0.00031 -0.00098 -3.12571 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004481 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-4.362940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000560 -0.004849 0.037259 2 6 0 0.028815 -1.016788 1.831180 3 8 0 0.044806 -1.591799 2.852551 4 6 0 -0.003692 -1.807250 -0.961135 5 8 0 -0.005929 -2.840671 -1.515452 6 6 0 0.005028 1.780983 1.064947 7 8 0 0.008366 2.789342 1.663528 8 6 0 -0.027729 1.008180 -1.756342 9 8 0 -0.043209 1.585487 -2.777690 10 15 0 -2.444219 0.006102 0.020580 11 15 0 2.443843 0.031195 -0.042690 12 17 0 3.424891 -0.911141 -1.824354 13 17 0 3.445389 2.035416 -0.105214 14 17 0 3.644060 -0.929101 1.587374 15 17 0 -3.469067 1.999350 -0.003887 16 17 0 -3.460179 -0.936818 -1.741093 17 17 0 -3.591707 -0.977561 1.674487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059847 0.000000 3 O 3.232063 1.172216 0.000000 4 C 2.060452 2.902225 3.820075 0.000000 5 O 3.233086 3.811522 4.543314 1.172702 0.000000 6 C 2.060426 2.900896 3.817429 4.120740 5.293228 7 O 3.233004 3.809875 4.539769 5.293172 6.465537 8 C 2.060105 4.119952 5.292168 2.925676 3.856444 9 O 3.233423 5.293270 6.465485 3.848649 4.602773 10 P 2.444860 3.231172 4.094947 3.195025 4.050774 11 P 2.444856 3.231411 4.095352 3.195911 4.051916 12 Cl 4.001626 4.990734 5.810483 3.647374 3.948295 13 Cl 4.006223 4.973786 5.785242 5.234008 6.138126 14 Cl 4.065979 3.624517 3.872269 4.535652 5.157911 15 Cl 4.007096 4.969883 5.779523 5.235967 6.140355 16 Cl 4.000978 4.994058 5.815108 3.648739 3.950622 17 Cl 4.065842 3.624124 3.871608 4.528659 5.148271 6 7 8 9 10 6 C 0.000000 7 O 1.172646 0.000000 8 C 2.925401 3.856080 0.000000 9 O 3.847909 4.601776 1.173318 0.000000 10 P 3.199955 4.057200 3.162441 4.011186 0.000000 11 P 3.199443 4.055873 3.162242 4.010172 4.888535 12 Cl 5.224084 6.126299 3.950823 4.378324 6.220254 13 Cl 3.642814 3.938271 3.980450 4.417564 6.230683 14 Cl 4.567279 5.201047 5.330622 6.242827 6.355831 15 Cl 3.641349 3.936610 3.987019 4.427388 2.241417 16 Cl 5.221874 6.124257 3.945246 4.371755 2.241599 17 Cl 4.573577 5.210586 5.330638 6.243632 2.240476 11 12 13 14 15 11 P 0.000000 12 Cl 2.241602 0.000000 13 Cl 2.241407 3.411460 0.000000 14 Cl 2.240490 3.418808 3.419457 0.000000 15 Cl 6.231985 7.701410 6.915292 7.855222 0.000000 16 Cl 6.219253 6.885622 7.693968 7.845315 3.411605 17 Cl 6.355640 7.840852 7.859140 7.236454 3.419646 16 17 16 Cl 0.000000 17 Cl 3.418355 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 0.000006 0.055363 0.004369 2 6 0 0.000282 2.114953 0.036961 3 8 0 0.000529 3.287006 0.056499 4 6 0 0.000885 0.103866 -2.055512 5 8 0 0.001422 0.147318 -3.227409 6 6 0 -0.000622 0.040511 2.064741 7 8 0 -0.001556 0.047932 3.237364 8 6 0 -0.000237 -2.004501 -0.027123 9 8 0 -0.001007 -3.177687 -0.044667 10 15 0 2.444273 0.001648 0.000598 11 15 0 -2.444262 0.001934 -0.000101 12 17 0 -3.443254 -1.046241 -1.711277 13 17 0 -3.457112 -1.050291 1.700153 14 17 0 -3.618224 1.910232 -0.003383 15 17 0 3.458169 -1.040199 1.706621 16 17 0 3.442357 -1.056581 -1.704907 17 17 0 3.618219 1.909874 -0.015421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991950 0.1332055 0.1331095 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 995.9734267932 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576044153 A.U. after 11 cycles Convg = 0.8532D-08 -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 -0.000068657 -0.000064561 0.000033425 2 6 0.000012317 -0.000012653 0.000027803 3 8 -0.000000293 0.000003378 -0.000025310 4 6 0.000020468 -0.000004506 -0.000054290 5 8 -0.000004999 0.000019318 0.000024537 6 6 0.000048890 0.000041306 -0.000025502 7 8 -0.000023402 -0.000029679 0.000009330 8 6 0.000045282 0.000024934 0.000008252 9 8 -0.000024997 0.000004798 0.000004541 10 15 -0.000004812 -0.000009337 0.000001343 11 15 -0.000002604 -0.000014408 -0.000003922 12 17 0.000002154 0.000001638 0.000001273 13 17 -0.000002820 0.000008596 0.000005668 14 17 -0.000003650 0.000011588 -0.000004169 15 17 0.000004919 -0.000001092 0.000002194 16 17 0.000000208 0.000005532 -0.000010263 17 17 0.000001996 0.000015148 0.000005090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068657 RMS 0.000022945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055596 RMS 0.000016521 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 1 2 3 4 5 6 7 DE= 1.75D-06 DEPred=-4.36D-07 R=-4.02D+00 Trust test=-4.02D+00 RLast= 5.20D-03 DXMaxT set to 1.91D-01 ITU= -1 1 1 0 1 1 0 Eigenvalues --- 0.00108 0.00225 0.02221 0.03078 0.03366 Eigenvalues --- 0.03517 0.04065 0.04685 0.04689 0.04690 Eigenvalues --- 0.04701 0.04932 0.06077 0.06534 0.09017 Eigenvalues --- 0.09928 0.10392 0.11015 0.11254 0.13419 Eigenvalues --- 0.14521 0.15485 0.15500 0.15642 0.15827 Eigenvalues --- 0.16993 0.17021 0.17042 0.17049 0.17197 Eigenvalues --- 0.18533 0.19740 0.21234 0.24983 0.24989 Eigenvalues --- 0.24992 0.25029 0.25118 0.25393 0.26147 Eigenvalues --- 0.29369 1.19089 1.19400 1.19550 1.20353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.41179578D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83963 0.31526 -0.12351 -0.02707 -0.00431 Iteration 1 RMS(Cart)= 0.00231964 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89255 0.00001 0.00002 -0.00015 -0.00013 3.89242 R2 3.89369 0.00000 0.00004 0.00002 0.00005 3.89374 R3 3.89364 0.00000 0.00001 -0.00007 -0.00006 3.89358 R4 3.89303 0.00000 0.00004 0.00009 0.00012 3.89316 R5 4.62012 0.00000 0.00007 -0.00009 -0.00002 4.62009 R6 4.62011 -0.00001 0.00005 0.00003 0.00008 4.62019 R7 2.21517 -0.00002 0.00002 0.00001 0.00002 2.21519 R8 2.21609 -0.00003 0.00001 -0.00002 -0.00001 2.21608 R9 2.21598 -0.00002 0.00001 0.00000 0.00001 2.21599 R10 2.21725 0.00000 0.00000 -0.00002 -0.00002 2.21723 R11 4.23566 0.00000 -0.00002 0.00003 0.00001 4.23567 R12 4.23601 0.00001 0.00003 0.00014 0.00017 4.23618 R13 4.23389 0.00000 0.00000 -0.00016 -0.00016 4.23373 R14 4.23601 0.00000 0.00004 0.00010 0.00013 4.23615 R15 4.23564 0.00001 -0.00004 0.00011 0.00007 4.23572 R16 4.23391 -0.00001 0.00002 -0.00021 -0.00020 4.23372 A1 1.56308 0.00001 -0.00009 0.00022 0.00014 1.56321 A2 1.56218 0.00001 -0.00007 0.00006 -0.00001 1.56217 A3 1.59266 0.00004 0.00000 0.00025 0.00026 1.59291 A4 1.59281 -0.00001 -0.00003 -0.00045 -0.00048 1.59233 A5 1.57905 0.00000 0.00006 0.00012 0.00018 1.57923 A6 1.56935 0.00005 -0.00004 0.00050 0.00046 1.56981 A7 1.56991 0.00000 -0.00005 -0.00034 -0.00039 1.56952 A8 1.57887 -0.00002 0.00009 -0.00040 -0.00031 1.57857 A9 1.57249 0.00000 0.00005 -0.00041 -0.00036 1.57213 A10 1.57216 -0.00005 0.00005 0.00023 0.00028 1.57244 A11 1.54892 0.00000 0.00004 -0.00031 -0.00027 1.54865 A12 1.54880 -0.00003 -0.00001 0.00050 0.00049 1.54929 A13 2.05023 -0.00001 0.00002 -0.00018 -0.00016 2.05007 A14 2.04507 -0.00001 -0.00006 0.00018 0.00013 2.04520 A15 2.10034 0.00000 0.00007 0.00000 0.00007 2.10041 A16 1.72973 0.00001 0.00000 0.00009 0.00009 1.72982 A17 1.73586 0.00000 -0.00001 -0.00003 -0.00005 1.73581 A18 1.73487 0.00000 -0.00002 -0.00005 -0.00007 1.73480 A19 2.04560 0.00001 -0.00007 0.00031 0.00024 2.04584 A20 2.04952 -0.00002 0.00003 -0.00024 -0.00022 2.04930 A21 2.10045 0.00001 0.00005 0.00004 0.00009 2.10054 A22 1.72963 0.00001 -0.00002 0.00015 0.00013 1.72976 A23 1.73517 -0.00001 0.00002 -0.00020 -0.00018 1.73500 A24 1.73572 0.00001 -0.00001 -0.00007 -0.00008 1.73564 A25 3.14167 0.00000 -0.00029 0.00051 0.00021 3.14188 A26 3.14184 0.00001 -0.00018 0.00034 0.00016 3.14200 A27 3.14230 -0.00005 -0.00035 -0.00021 -0.00056 3.14175 A28 3.14213 -0.00006 -0.00051 -0.00022 -0.00073 3.14140 A29 3.14048 0.00001 -0.00001 -0.00015 -0.00016 3.14032 A30 3.12392 -0.00003 0.00015 -0.00077 -0.00062 3.12330 A31 3.12388 -0.00003 0.00017 -0.00049 -0.00032 3.12356 A32 3.14116 0.00000 0.00004 -0.00015 -0.00011 3.14105 D1 2.09316 0.00000 -0.00021 0.00285 0.00264 2.09580 D2 -2.13290 0.00000 -0.00024 0.00298 0.00274 -2.13016 D3 -0.02318 0.00000 -0.00027 0.00308 0.00281 -0.02036 D4 -2.62698 0.00001 -0.00030 0.00308 0.00279 -2.62420 D5 -0.56985 0.00001 -0.00033 0.00321 0.00288 -0.56697 D6 1.53987 0.00001 -0.00036 0.00332 0.00296 1.54283 D7 0.53094 -0.00001 -0.00015 0.00280 0.00266 0.53360 D8 2.58807 -0.00001 -0.00018 0.00293 0.00275 2.59083 D9 -1.58539 -0.00001 -0.00021 0.00303 0.00283 -1.58256 D10 -1.04790 0.00001 -0.00024 0.00319 0.00296 -1.04494 D11 1.00923 0.00001 -0.00027 0.00332 0.00305 1.01229 D12 3.11895 0.00001 -0.00030 0.00342 0.00313 3.12208 D13 -2.04368 0.00001 -0.00008 0.00042 0.00034 -2.04335 D14 -0.00591 0.00000 -0.00013 0.00077 0.00063 -0.00528 D15 2.12068 -0.00001 -0.00004 0.00029 0.00024 2.12093 D16 -0.00562 0.00000 -0.00010 0.00062 0.00052 -0.00510 D17 2.03215 -0.00001 -0.00015 0.00097 0.00082 2.03297 D18 -2.12444 -0.00003 -0.00006 0.00049 0.00043 -2.12401 D19 2.11197 0.00003 -0.00018 0.00083 0.00064 2.11262 D20 -2.13344 0.00002 -0.00023 0.00118 0.00094 -2.13250 D21 -0.00685 0.00000 -0.00014 0.00070 0.00055 -0.00630 D22 2.12722 0.00000 0.00014 -0.00235 -0.00221 2.12501 D23 -2.09912 0.00000 0.00008 -0.00208 -0.00201 -2.10112 D24 0.01641 0.00000 0.00013 -0.00240 -0.00226 0.01415 D25 0.56417 -0.00001 0.00023 -0.00257 -0.00234 0.56183 D26 2.62101 -0.00001 0.00017 -0.00230 -0.00213 2.61888 D27 -1.54664 -0.00001 0.00022 -0.00261 -0.00239 -1.54903 D28 -2.59375 0.00000 0.00008 -0.00229 -0.00221 -2.59597 D29 -0.53691 0.00001 0.00001 -0.00202 -0.00201 -0.53891 D30 1.57862 0.00001 0.00007 -0.00233 -0.00227 1.57636 D31 -1.01491 -0.00002 0.00016 -0.00269 -0.00253 -1.01743 D32 1.04194 -0.00001 0.00010 -0.00242 -0.00232 1.03962 D33 -3.12571 -0.00001 0.00015 -0.00273 -0.00258 -3.12829 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007725 0.001800 NO RMS Displacement 0.002320 0.001200 NO Predicted change in Energy=-2.278571D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000616 -0.004955 0.037002 2 6 0 0.029429 -1.017977 1.830223 3 8 0 0.045488 -1.593510 2.851312 4 6 0 -0.003008 -1.806619 -0.962784 5 8 0 -0.005060 -2.839880 -1.517392 6 6 0 0.004665 1.780198 1.065807 7 8 0 0.007110 2.788036 1.665281 8 6 0 -0.028252 1.009786 -1.755697 9 8 0 -0.044915 1.588124 -2.776428 10 15 0 -2.444152 0.006322 0.020548 11 15 0 2.443960 0.030716 -0.042579 12 17 0 3.425740 -0.914449 -1.822428 13 17 0 3.445313 2.034993 -0.107691 14 17 0 3.643901 -0.926926 1.589105 15 17 0 -3.468389 1.999837 -0.007838 16 17 0 -3.460721 -0.940146 -1.738983 17 17 0 -3.591702 -0.973473 1.676595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059778 0.000000 3 O 3.232006 1.172228 0.000000 4 C 2.060480 2.902395 3.820352 0.000000 5 O 3.233106 3.811436 4.543299 1.172699 0.000000 6 C 2.060394 2.900815 3.817277 4.120739 5.293215 7 O 3.232976 3.809650 4.539393 5.293173 6.465523 8 C 2.060170 4.119948 5.292175 2.926001 3.857104 9 O 3.233476 5.293253 6.465480 3.849070 4.603692 10 P 2.444849 3.231518 4.095240 3.195759 4.051579 11 P 2.444900 3.230651 4.094555 3.195344 4.051308 12 Cl 4.002017 4.988738 5.807846 3.645719 3.945975 13 Cl 4.006029 4.974375 5.786238 5.232598 6.136507 14 Cl 4.066028 3.623650 3.871185 4.537173 5.159906 15 Cl 4.006893 4.971961 5.782233 5.235446 6.139728 16 Cl 4.001195 4.992638 5.813020 3.648156 3.949644 17 Cl 4.065837 3.624661 3.872152 4.532017 5.152575 6 7 8 9 10 6 C 0.000000 7 O 1.172652 0.000000 8 C 2.924979 3.855712 0.000000 9 O 3.847352 4.601226 1.173306 0.000000 10 P 3.199360 4.056078 3.162049 4.010176 0.000000 11 P 3.199901 4.056826 3.163097 4.011727 4.888580 12 Cl 5.225589 6.128584 3.954389 4.383884 6.220933 13 Cl 3.644185 3.941034 3.979024 4.416282 6.230389 14 Cl 4.565786 5.199326 5.331347 6.244255 6.355762 15 Cl 3.641848 3.936963 3.983686 4.422078 2.241422 16 Cl 5.222644 6.124884 3.947703 4.374491 2.241688 17 Cl 4.570515 5.205816 5.330301 6.242667 2.240393 11 12 13 14 15 11 P 0.000000 12 Cl 2.241672 0.000000 13 Cl 2.241445 3.411732 0.000000 14 Cl 2.240386 3.418524 3.419286 0.000000 15 Cl 6.231734 7.701611 6.914513 7.854988 0.000000 16 Cl 6.219776 6.887015 7.694536 7.845508 3.411806 17 Cl 6.355561 7.841628 7.858379 7.236281 3.419516 16 17 16 Cl 0.000000 17 Cl 3.418251 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 0.055058 -0.005242 2 6 0 0.000718 2.113591 -0.076839 3 8 0 0.000772 3.285071 -0.118713 4 6 0 0.000199 0.142292 2.053390 5 8 0 0.000084 0.208334 3.224228 6 6 0 -0.000182 0.001197 -2.064933 7 8 0 -0.000378 -0.013306 -3.237495 8 6 0 -0.000723 -2.003928 0.064616 9 8 0 -0.001372 -3.176575 0.103912 10 15 0 -2.444243 0.001950 -0.000359 11 15 0 2.444336 0.001735 -0.000061 12 17 0 3.444140 -1.009930 1.732573 13 17 0 3.456490 -1.086003 -1.678289 14 17 0 3.618400 1.909483 -0.037445 15 17 0 -3.458013 -1.076344 -1.683666 16 17 0 -3.442867 -1.018833 1.727622 17 17 0 -3.617872 1.910170 -0.025876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991994 0.1331998 0.1331083 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 995.9694629605 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576037560 A.U. after 17 cycles Convg = 0.3460D-08 -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 0.000037538 -0.000019299 -0.000021073 2 6 -0.000046687 -0.000040866 0.000040480 3 8 0.000014008 0.000005787 -0.000037534 4 6 -0.000040187 -0.000024482 -0.000017400 5 8 0.000008775 0.000035395 0.000006417 6 6 0.000015620 0.000014545 0.000023193 7 8 0.000003831 -0.000019153 -0.000002483 8 6 0.000004119 0.000000113 0.000031296 9 8 0.000007785 0.000018139 -0.000008867 10 15 -0.000008006 -0.000047154 -0.000022932 11 15 0.000004143 0.000014420 -0.000039707 12 17 -0.000003762 0.000018565 0.000001828 13 17 -0.000007606 -0.000000318 0.000003418 14 17 -0.000000348 0.000010713 0.000021603 15 17 0.000009199 -0.000006224 0.000001106 16 17 0.000003074 0.000021595 -0.000006579 17 17 -0.000001495 0.000018223 0.000027232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047154 RMS 0.000021436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087938 RMS 0.000021836 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 1 2 3 4 5 6 7 8 DE= 6.59D-06 DEPred=-2.28D-07 R=-2.89D+01 Trust test=-2.89D+01 RLast= 1.29D-02 DXMaxT set to 9.54D-02 ITU= -1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00021 0.00222 0.02210 0.03060 0.03200 Eigenvalues --- 0.03501 0.04360 0.04687 0.04689 0.04690 Eigenvalues --- 0.04798 0.05254 0.06048 0.08249 0.08843 Eigenvalues --- 0.10046 0.10437 0.11007 0.11293 0.13784 Eigenvalues --- 0.15483 0.15495 0.15587 0.15712 0.16824 Eigenvalues --- 0.16997 0.17021 0.17043 0.17049 0.17296 Eigenvalues --- 0.18904 0.20906 0.23539 0.24967 0.24985 Eigenvalues --- 0.24989 0.24993 0.25208 0.25571 0.29118 Eigenvalues --- 0.46996 1.19195 1.19397 1.19615 1.20012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.99509528D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45143 -0.73224 0.67450 -0.32608 -0.06762 Iteration 1 RMS(Cart)= 0.01037409 RMS(Int)= 0.00003517 Iteration 2 RMS(Cart)= 0.00003989 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89242 0.00002 -0.00007 -0.00046 -0.00053 3.89189 R2 3.89374 0.00000 0.00012 0.00009 0.00021 3.89395 R3 3.89358 0.00001 -0.00001 -0.00021 -0.00022 3.89336 R4 3.89316 -0.00001 0.00017 0.00030 0.00047 3.89363 R5 4.62009 0.00000 0.00014 -0.00022 -0.00008 4.62001 R6 4.62019 -0.00001 0.00018 0.00027 0.00045 4.62064 R7 2.21519 -0.00004 0.00005 0.00003 0.00008 2.21527 R8 2.21608 -0.00003 0.00002 -0.00005 -0.00003 2.21605 R9 2.21599 -0.00002 0.00004 0.00001 0.00005 2.21604 R10 2.21723 0.00002 -0.00002 -0.00007 -0.00009 2.21713 R11 4.23567 -0.00001 -0.00003 0.00007 0.00004 4.23571 R12 4.23618 -0.00001 0.00018 0.00047 0.00065 4.23683 R13 4.23373 0.00001 -0.00011 -0.00051 -0.00062 4.23311 R14 4.23615 -0.00001 0.00018 0.00033 0.00051 4.23666 R15 4.23572 0.00000 -0.00004 0.00032 0.00028 4.23600 R16 4.23372 0.00001 -0.00010 -0.00066 -0.00076 4.23296 A1 1.56321 -0.00001 -0.00015 0.00052 0.00036 1.56358 A2 1.56217 0.00000 -0.00019 0.00009 -0.00010 1.56208 A3 1.59291 -0.00002 0.00015 0.00075 0.00091 1.59382 A4 1.59233 0.00007 -0.00043 -0.00131 -0.00173 1.59060 A5 1.57923 0.00001 0.00028 0.00053 0.00081 1.58004 A6 1.56981 -0.00001 0.00020 0.00157 0.00177 1.57158 A7 1.56952 0.00009 -0.00041 -0.00092 -0.00133 1.56819 A8 1.57857 0.00000 0.00006 -0.00114 -0.00108 1.57749 A9 1.57213 0.00001 -0.00015 -0.00147 -0.00162 1.57050 A10 1.57244 -0.00008 0.00038 0.00078 0.00116 1.57360 A11 1.54865 0.00001 -0.00008 -0.00111 -0.00119 1.54746 A12 1.54929 -0.00006 0.00036 0.00166 0.00202 1.55131 A13 2.05007 -0.00001 -0.00006 -0.00066 -0.00072 2.04935 A14 2.04520 0.00000 -0.00003 0.00061 0.00059 2.04578 A15 2.10041 -0.00001 0.00018 0.00008 0.00026 2.10067 A16 1.72982 0.00000 0.00009 0.00024 0.00033 1.73014 A17 1.73581 0.00001 -0.00006 -0.00015 -0.00021 1.73560 A18 1.73480 0.00001 -0.00014 -0.00012 -0.00026 1.73453 A19 2.04584 0.00001 0.00002 0.00102 0.00104 2.04688 A20 2.04930 -0.00001 -0.00008 -0.00087 -0.00095 2.04835 A21 2.10054 -0.00002 0.00016 0.00021 0.00037 2.10091 A22 1.72976 0.00000 0.00005 0.00042 0.00048 1.73024 A23 1.73500 0.00000 -0.00009 -0.00059 -0.00067 1.73432 A24 1.73564 0.00002 -0.00009 -0.00026 -0.00036 1.73529 A25 3.14188 -0.00003 -0.00059 0.00126 0.00067 3.14256 A26 3.14200 -0.00002 -0.00040 0.00025 -0.00015 3.14185 A27 3.14175 0.00001 -0.00103 0.00038 -0.00065 3.14109 A28 3.14140 0.00002 -0.00155 -0.00003 -0.00158 3.13982 A29 3.14032 0.00001 -0.00019 -0.00055 -0.00074 3.13958 A30 3.12330 0.00000 0.00014 -0.00214 -0.00200 3.12130 A31 3.12356 0.00000 0.00044 -0.00112 -0.00068 3.12288 A32 3.14105 0.00000 0.00002 -0.00051 -0.00049 3.14056 D1 2.09580 0.00001 0.00076 0.01137 0.01213 2.10792 D2 -2.13016 0.00001 0.00080 0.01167 0.01247 -2.11768 D3 -0.02036 0.00001 0.00074 0.01217 0.01291 -0.00745 D4 -2.62420 0.00000 0.00061 0.01192 0.01253 -2.61167 D5 -0.56697 0.00000 0.00066 0.01222 0.01288 -0.55409 D6 1.54283 0.00001 0.00059 0.01272 0.01332 1.55614 D7 0.53360 0.00000 0.00095 0.01131 0.01226 0.54586 D8 2.59083 0.00000 0.00099 0.01161 0.01261 2.60343 D9 -1.58256 0.00001 0.00093 0.01211 0.01304 -1.56952 D10 -1.04494 0.00001 0.00089 0.01242 0.01330 -1.03164 D11 1.01229 0.00000 0.00093 0.01272 0.01365 1.02593 D12 3.12208 0.00001 0.00087 0.01322 0.01409 3.13617 D13 -2.04335 0.00002 -0.00013 0.00183 0.00170 -2.04165 D14 -0.00528 0.00000 0.00001 0.00278 0.00279 -0.00248 D15 2.12093 -0.00002 -0.00003 0.00110 0.00107 2.12200 D16 -0.00510 0.00000 0.00003 0.00235 0.00239 -0.00271 D17 2.03297 -0.00002 0.00018 0.00330 0.00348 2.03645 D18 -2.12401 -0.00005 0.00013 0.00162 0.00176 -2.12225 D19 2.11262 0.00005 -0.00017 0.00329 0.00312 2.11573 D20 -2.13250 0.00003 -0.00003 0.00424 0.00421 -2.12828 D21 -0.00630 0.00000 -0.00007 0.00256 0.00249 -0.00380 D22 2.12501 -0.00001 -0.00077 -0.00931 -0.01008 2.11493 D23 -2.10112 -0.00001 -0.00074 -0.00858 -0.00932 -2.11044 D24 0.01415 -0.00001 -0.00081 -0.00964 -0.01045 0.00370 D25 0.56183 0.00000 -0.00061 -0.00981 -0.01042 0.55141 D26 2.61888 0.00000 -0.00059 -0.00908 -0.00966 2.60922 D27 -1.54903 -0.00001 -0.00065 -0.01014 -0.01079 -1.55983 D28 -2.59597 -0.00001 -0.00095 -0.00920 -0.01015 -2.60612 D29 -0.53891 0.00000 -0.00092 -0.00847 -0.00940 -0.54831 D30 1.57636 -0.00001 -0.00099 -0.00954 -0.01053 1.56583 D31 -1.01743 -0.00001 -0.00090 -0.01035 -0.01125 -1.02868 D32 1.03962 0.00000 -0.00087 -0.00962 -0.01050 1.02912 D33 -3.12829 -0.00001 -0.00094 -0.01069 -0.01163 -3.13992 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.034874 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-8.647613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000717 -0.005529 0.035933 2 6 0 0.031510 -1.023678 1.825893 3 8 0 0.047911 -1.601661 2.845641 4 6 0 -0.000655 -1.803958 -0.969896 5 8 0 -0.001222 -2.836213 -1.526347 6 6 0 0.002824 1.776374 1.070129 7 8 0 0.003401 2.782077 1.673232 8 6 0 -0.030725 1.016698 -1.752753 9 8 0 -0.050702 1.599582 -2.770779 10 15 0 -2.444008 0.007171 0.020459 11 15 0 2.444362 0.028989 -0.042180 12 17 0 3.429377 -0.928653 -1.813898 13 17 0 3.444460 2.033632 -0.119347 14 17 0 3.643409 -0.916262 1.596818 15 17 0 -3.465556 2.001755 -0.025799 16 17 0 -3.463304 -0.955228 -1.729264 17 17 0 -3.591776 -0.955018 1.686207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059497 0.000000 3 O 3.231767 1.172271 0.000000 4 C 2.060592 2.902810 3.821205 0.000000 5 O 3.233187 3.811019 4.543217 1.172685 0.000000 6 C 2.060278 2.900395 3.816490 4.120740 5.293172 7 O 3.232879 3.808919 4.538026 5.293190 6.465487 8 C 2.060421 4.119916 5.292184 2.927434 3.859670 9 O 3.233676 5.293170 6.465436 3.850945 4.607314 10 P 2.444806 3.232712 4.096298 3.198588 4.055200 11 P 2.445137 3.227949 4.091639 3.193502 4.048829 12 Cl 4.003717 4.980221 5.796426 3.639178 3.935795 13 Cl 4.005205 4.977884 5.791636 5.226792 6.129256 14 Cl 4.066325 3.620749 3.867419 4.544802 5.169498 15 Cl 4.006001 4.981112 5.794327 5.232620 6.136709 16 Cl 4.002161 4.985735 5.803125 3.645123 3.945288 17 Cl 4.065826 3.626628 3.874243 4.546618 5.172184 6 7 8 9 10 6 C 0.000000 7 O 1.172677 0.000000 8 C 2.923507 3.854231 0.000000 9 O 3.845348 4.598963 1.173257 0.000000 10 P 3.196698 4.052354 3.160278 4.006831 0.000000 11 P 3.201827 4.059609 3.166652 4.017134 4.888820 12 Cl 5.232213 6.137337 3.969942 4.406648 6.223928 13 Cl 3.650465 3.951505 3.972290 4.408475 6.228977 14 Cl 4.558678 5.189721 5.334343 6.249147 6.355649 15 Cl 3.644381 3.940720 3.968724 4.399760 2.241443 16 Cl 5.226117 6.128824 3.958743 4.388356 2.242032 17 Cl 4.556447 5.185687 5.328714 6.239385 2.240066 11 12 13 14 15 11 P 0.000000 12 Cl 2.241944 0.000000 13 Cl 2.241595 3.412750 0.000000 14 Cl 2.239984 3.417447 3.418578 0.000000 15 Cl 6.230506 7.702253 6.910723 7.853986 0.000000 16 Cl 6.222174 6.893253 7.696904 7.846637 3.412558 17 Cl 6.355357 7.845255 7.854978 7.235841 3.418977 16 17 16 Cl 0.000000 17 Cl 3.417886 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 0.000047 0.053602 -0.009601 2 6 0 0.004209 2.095286 -0.279853 3 8 0 0.005446 3.257184 -0.435454 4 6 0 0.004055 0.338727 2.031165 5 8 0 0.006312 0.519014 3.189906 6 6 0 -0.003647 -0.198929 -2.054341 7 8 0 -0.006589 -0.326003 -3.220109 8 6 0 -0.004762 -1.989541 0.256634 9 8 0 -0.009577 -3.153072 0.407305 10 15 0 -2.444218 0.003126 0.000328 11 15 0 2.444601 0.000969 -0.000609 12 17 0 3.447942 -0.819815 1.828581 13 17 0 3.453689 -1.259184 -1.555763 14 17 0 3.619108 1.892894 -0.242858 15 17 0 -3.457030 -1.251523 -1.556636 16 17 0 -3.445311 -0.822243 1.828793 17 17 0 -3.616727 1.897344 -0.234313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992184 0.1331755 0.1330998 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 995.9502502063 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576028374 A.U. after 14 cycles Convg = 0.6693D-08 -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 0.000193541 0.000134718 -0.000174228 2 6 -0.000210963 -0.000042278 0.000135455 3 8 0.000049785 0.000018518 -0.000079858 4 6 -0.000155779 -0.000118476 0.000155908 5 8 0.000013361 0.000090594 -0.000034094 6 6 0.000056453 -0.000024876 0.000067666 7 8 0.000028653 0.000022476 -0.000036236 8 6 -0.000012690 -0.000178854 0.000104772 9 8 0.000069063 0.000048190 -0.000072760 10 15 -0.000076068 -0.000187167 -0.000141967 11 15 0.000060581 0.000141271 -0.000197930 12 17 -0.000032538 0.000089871 0.000028941 13 17 -0.000025520 -0.000027001 -0.000030469 14 17 -0.000013627 -0.000031281 0.000135758 15 17 0.000027243 -0.000019682 -0.000026328 16 17 0.000019900 0.000091642 0.000033435 17 17 0.000008605 -0.000007665 0.000131937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210963 RMS 0.000097360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000329114 RMS 0.000096126 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 1 2 3 4 5 6 7 8 9 DE= 9.19D-06 DEPred=-8.65D-07 R=-1.06D+01 Trust test=-1.06D+01 RLast= 5.83D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00081 0.00234 0.02142 0.03057 0.03218 Eigenvalues --- 0.03492 0.04069 0.04688 0.04689 0.04738 Eigenvalues --- 0.04858 0.04953 0.06103 0.08074 0.08618 Eigenvalues --- 0.09712 0.10225 0.11011 0.11332 0.13673 Eigenvalues --- 0.15059 0.15489 0.15536 0.15643 0.15732 Eigenvalues --- 0.16961 0.17020 0.17029 0.17043 0.17145 Eigenvalues --- 0.17554 0.20413 0.23225 0.24795 0.24989 Eigenvalues --- 0.24991 0.24999 0.25173 0.25942 0.29126 Eigenvalues --- 0.32823 1.18199 1.19237 1.19405 1.20232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.77201591D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.23814 -0.39163 0.70344 0.40817 0.04187 Iteration 1 RMS(Cart)= 0.01078154 RMS(Int)= 0.00003694 Iteration 2 RMS(Cart)= 0.00004223 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89189 0.00006 0.00075 -0.00005 0.00070 3.89259 R2 3.89395 -0.00003 -0.00026 -0.00004 -0.00030 3.89366 R3 3.89336 0.00001 0.00035 -0.00005 0.00030 3.89366 R4 3.89363 -0.00009 -0.00061 -0.00006 -0.00067 3.89297 R5 4.62001 0.00002 0.00017 -0.00004 0.00013 4.62014 R6 4.62064 -0.00001 -0.00043 -0.00004 -0.00047 4.62017 R7 2.21527 -0.00008 -0.00013 -0.00001 -0.00013 2.21514 R8 2.21605 -0.00006 0.00003 -0.00002 0.00000 2.21606 R9 2.21604 0.00000 -0.00008 0.00000 -0.00008 2.21596 R10 2.21713 0.00009 0.00012 0.00000 0.00012 2.21725 R11 4.23571 -0.00003 -0.00001 -0.00003 -0.00004 4.23568 R12 4.23683 -0.00007 -0.00091 0.00003 -0.00088 4.23595 R13 4.23311 0.00010 0.00081 -0.00001 0.00081 4.23392 R14 4.23666 -0.00008 -0.00075 0.00000 -0.00075 4.23591 R15 4.23600 -0.00003 -0.00029 0.00002 -0.00027 4.23573 R16 4.23296 0.00011 0.00099 -0.00004 0.00095 4.23390 A1 1.56358 -0.00004 -0.00035 0.00001 -0.00034 1.56323 A2 1.56208 0.00000 0.00025 0.00002 0.00027 1.56234 A3 1.59382 -0.00026 -0.00119 0.00004 -0.00115 1.59267 A4 1.59060 0.00026 0.00222 -0.00014 0.00209 1.59269 A5 1.58004 -0.00001 -0.00110 0.00008 -0.00101 1.57903 A6 1.57158 -0.00020 -0.00203 0.00020 -0.00183 1.56975 A7 1.56819 0.00033 0.00186 0.00004 0.00189 1.57008 A8 1.57749 0.00005 0.00120 -0.00011 0.00109 1.57858 A9 1.57050 0.00014 0.00187 -0.00017 0.00170 1.57221 A10 1.57360 -0.00026 -0.00168 -0.00007 -0.00175 1.57185 A11 1.54746 0.00018 0.00147 -0.00002 0.00145 1.54891 A12 1.55131 -0.00019 -0.00250 0.00011 -0.00239 1.54892 A13 2.04935 -0.00002 0.00076 -0.00021 0.00055 2.04990 A14 2.04578 0.00008 -0.00044 0.00019 -0.00026 2.04552 A15 2.10067 -0.00017 -0.00047 -0.00007 -0.00054 2.10013 A16 1.73014 -0.00005 -0.00052 0.00000 -0.00051 1.72963 A17 1.73560 0.00011 0.00026 -0.00005 0.00021 1.73580 A18 1.73453 0.00007 0.00044 0.00017 0.00061 1.73514 A19 2.04688 0.00005 -0.00101 0.00022 -0.00078 2.04610 A20 2.04835 0.00001 0.00106 -0.00020 0.00086 2.04921 A21 2.10091 -0.00020 -0.00059 -0.00008 -0.00067 2.10024 A22 1.73024 -0.00005 -0.00066 0.00005 -0.00062 1.72963 A23 1.73432 0.00011 0.00086 0.00006 0.00093 1.73525 A24 1.73529 0.00012 0.00045 -0.00003 0.00041 1.73570 A25 3.14256 -0.00011 -0.00116 0.00024 -0.00092 3.14164 A26 3.14185 -0.00003 -0.00005 0.00009 0.00004 3.14189 A27 3.14109 0.00006 0.00067 0.00003 0.00070 3.14179 A28 3.13982 0.00016 0.00176 -0.00004 0.00172 3.14154 A29 3.13958 0.00006 0.00108 0.00015 0.00123 3.14081 A30 3.12130 0.00015 0.00249 0.00011 0.00260 3.12390 A31 3.12288 0.00005 0.00075 -0.00014 0.00062 3.12350 A32 3.14056 -0.00003 0.00063 -0.00028 0.00036 3.14092 D1 2.10792 0.00002 -0.01256 0.00001 -0.01255 2.09537 D2 -2.11768 0.00000 -0.01303 0.00000 -0.01303 -2.13071 D3 -0.00745 0.00004 -0.01326 0.00037 -0.01289 -0.02034 D4 -2.61167 -0.00002 -0.01296 0.00002 -0.01293 -2.62460 D5 -0.55409 -0.00004 -0.01342 0.00001 -0.01341 -0.56750 D6 1.55614 -0.00001 -0.01365 0.00038 -0.01327 1.54287 D7 0.54586 0.00002 -0.01285 0.00000 -0.01285 0.53300 D8 2.60343 0.00000 -0.01332 -0.00001 -0.01333 2.59010 D9 -1.56952 0.00003 -0.01355 0.00036 -0.01319 -1.58271 D10 -1.03164 -0.00003 -0.01401 0.00010 -0.01391 -1.04555 D11 1.02593 -0.00005 -0.01448 0.00009 -0.01439 1.01155 D12 3.13617 -0.00001 -0.01470 0.00046 -0.01424 3.12192 D13 -2.04165 0.00002 -0.00156 0.00009 -0.00147 -2.04312 D14 -0.00248 0.00000 -0.00288 0.00022 -0.00267 -0.00515 D15 2.12200 -0.00005 -0.00119 -0.00024 -0.00143 2.12056 D16 -0.00271 0.00000 -0.00246 0.00012 -0.00234 -0.00505 D17 2.03645 -0.00002 -0.00378 0.00024 -0.00354 2.03291 D18 -2.12225 -0.00008 -0.00209 -0.00022 -0.00230 -2.12456 D19 2.11573 0.00009 -0.00282 0.00058 -0.00224 2.11349 D20 -2.12828 0.00007 -0.00415 0.00071 -0.00344 -2.13173 D21 -0.00380 0.00001 -0.00245 0.00025 -0.00221 -0.00601 D22 2.11493 0.00000 0.01056 0.00012 0.01068 2.12561 D23 -2.11044 -0.00002 0.00967 0.00020 0.00987 -2.10057 D24 0.00370 -0.00002 0.01083 -0.00013 0.01071 0.01440 D25 0.55141 0.00003 0.01088 0.00011 0.01099 0.56239 D26 2.60922 0.00001 0.00998 0.00020 0.01018 2.61940 D27 -1.55983 0.00001 0.01115 -0.00013 0.01101 -1.54881 D28 -2.60612 -0.00001 0.01078 0.00013 0.01091 -2.59521 D29 -0.54831 -0.00003 0.00988 0.00022 0.01010 -0.53821 D30 1.56583 -0.00003 0.01105 -0.00011 0.01094 1.57677 D31 -1.02868 0.00004 0.01201 0.00003 0.01204 -1.01665 D32 1.02912 0.00003 0.01111 0.00012 0.01123 1.04035 D33 -3.13992 0.00003 0.01228 -0.00021 0.01206 -3.12786 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.035471 0.001800 NO RMS Displacement 0.010782 0.001200 NO Predicted change in Energy=-1.909465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000581 -0.005418 0.036858 2 6 0 0.028927 -1.018299 1.830269 3 8 0 0.045007 -1.594090 2.851181 4 6 0 -0.003493 -1.807127 -0.962750 5 8 0 -0.005683 -2.840168 -1.517742 6 6 0 0.005128 1.780057 1.065186 7 8 0 0.007909 2.788017 1.664422 8 6 0 -0.027788 1.008760 -1.756051 9 8 0 -0.044003 1.586921 -2.776906 10 15 0 -2.444213 0.006178 0.020632 11 15 0 2.443903 0.031135 -0.042580 12 17 0 3.426559 -0.912614 -1.822539 13 17 0 3.444386 2.035888 -0.106736 14 17 0 3.643576 -0.926556 1.589408 15 17 0 -3.467861 2.000009 -0.007028 16 17 0 -3.461666 -0.939160 -1.738843 17 17 0 -3.591246 -0.973455 1.677268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059867 0.000000 3 O 3.232068 1.172200 0.000000 4 C 2.060434 2.902457 3.820184 0.000000 5 O 3.233053 3.811770 4.543431 1.172687 0.000000 6 C 2.060436 2.901157 3.817883 4.120738 5.293214 7 O 3.233002 3.809985 4.540114 5.293158 6.465511 8 C 2.060069 4.119936 5.292136 2.925600 3.856362 9 O 3.233389 5.293256 6.465455 3.848684 4.602834 10 P 2.444875 3.231216 4.095006 3.195658 4.051507 11 P 2.444886 3.231251 4.095107 3.196196 4.052278 12 Cl 4.002211 4.989798 5.808869 3.647554 3.948247 13 Cl 4.005913 4.974476 5.786345 5.233488 6.137576 14 Cl 4.065749 3.623827 3.871352 4.537623 5.160755 15 Cl 4.006714 4.971254 5.781622 5.235412 6.139727 16 Cl 4.001517 4.992901 5.813261 3.648924 3.950510 17 Cl 4.065619 3.623681 3.871123 4.531741 5.152569 6 7 8 9 10 6 C 0.000000 7 O 1.172637 0.000000 8 C 2.924954 3.855732 0.000000 9 O 3.847257 4.601166 1.173320 0.000000 10 P 3.199532 4.056301 3.162417 4.010733 0.000000 11 P 3.198984 4.055653 3.162435 4.010822 4.888588 12 Cl 5.224521 6.127050 3.953304 4.382156 6.221529 13 Cl 3.642437 3.938536 3.978847 4.415907 6.229891 14 Cl 4.564961 5.198245 5.330709 6.243437 6.355487 15 Cl 3.641384 3.936456 3.984439 4.423310 2.241425 16 Cl 5.222583 6.124706 3.947936 4.374824 2.241568 17 Cl 4.570599 5.206031 5.330580 6.243247 2.240493 11 12 13 14 15 11 P 0.000000 12 Cl 2.241546 0.000000 13 Cl 2.241454 3.411446 0.000000 14 Cl 2.240484 3.418870 3.419453 0.000000 15 Cl 6.231106 7.701460 6.913059 7.854039 0.000000 16 Cl 6.220492 6.888785 7.694688 7.846137 3.411442 17 Cl 6.355320 7.842317 7.857412 7.235507 3.419586 16 17 16 Cl 0.000000 17 Cl 3.418740 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 0.000006 0.055229 -0.003667 2 6 0 -0.000030 2.114775 -0.040095 3 8 0 -0.000102 3.286779 -0.061520 4 6 0 -0.000559 0.107244 2.056111 5 8 0 -0.000972 0.152712 3.227916 6 6 0 0.000589 0.036203 -2.064015 7 8 0 0.000892 0.041591 -3.236639 8 6 0 0.000018 -2.004541 0.031389 9 8 0 -0.000032 -3.177701 0.050743 10 15 0 -2.444282 0.001764 -0.000420 11 15 0 2.444306 0.001817 0.000098 12 17 0 3.444894 -1.040145 1.714061 13 17 0 3.455947 -1.056219 -1.697329 14 17 0 3.617851 1.910361 -0.004448 15 17 0 -3.457104 -1.047102 -1.702789 16 17 0 -3.443882 -1.049228 1.708627 17 17 0 -3.617648 1.910422 0.006259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991935 0.1332067 0.1331085 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 995.9756283879 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576043854 A.U. after 14 cycles Convg = 0.8543D-08 -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 0.000011108 0.000000867 -0.000000489 2 6 -0.000004108 -0.000020613 -0.000010373 3 8 0.000002435 -0.000001492 0.000003133 4 6 -0.000007102 0.000003163 -0.000017960 5 8 0.000002802 -0.000000528 0.000002837 6 6 -0.000005053 -0.000006830 0.000013752 7 8 0.000002722 0.000000125 0.000002261 8 6 -0.000003831 0.000020912 0.000002030 9 8 0.000002258 0.000002685 -0.000000214 10 15 0.000007882 -0.000010991 0.000011925 11 15 -0.000008378 -0.000008011 0.000008097 12 17 0.000000347 -0.000002653 -0.000004991 13 17 -0.000003821 0.000000831 0.000004090 14 17 0.000004473 0.000011665 -0.000005118 15 17 0.000004222 0.000000503 0.000003216 16 17 -0.000000107 -0.000003293 -0.000006649 17 17 -0.000005847 0.000013662 -0.000005546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020912 RMS 0.000007592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031547 RMS 0.000009173 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 1 2 3 4 5 6 7 8 9 10 DE= -1.55D-05 DEPred=-1.91D-06 R= 8.11D+00 SS= 1.41D+00 RLast= 6.06D-02 DXNew= 8.4090D-02 1.8181D-01 Trust test= 8.11D+00 RLast= 6.06D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00087 0.00232 0.02322 0.02772 0.03086 Eigenvalues --- 0.03497 0.04523 0.04670 0.04688 0.04688 Eigenvalues --- 0.04977 0.05238 0.05970 0.08553 0.09341 Eigenvalues --- 0.10127 0.10934 0.11107 0.11232 0.14330 Eigenvalues --- 0.15407 0.15494 0.15504 0.15651 0.16439 Eigenvalues --- 0.17000 0.17019 0.17041 0.17067 0.17329 Eigenvalues --- 0.18019 0.21217 0.23043 0.24329 0.24989 Eigenvalues --- 0.24993 0.24999 0.25256 0.26159 0.29198 Eigenvalues --- 0.33716 1.19213 1.19305 1.19450 1.22578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.73945021D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13251 0.23514 -0.95904 0.48028 0.11110 Iteration 1 RMS(Cart)= 0.00096752 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89259 0.00000 0.00002 -0.00001 0.00001 3.89260 R2 3.89366 0.00000 0.00000 0.00002 0.00002 3.89367 R3 3.89366 0.00000 0.00002 -0.00002 0.00000 3.89366 R4 3.89297 0.00001 -0.00001 0.00002 0.00001 3.89297 R5 4.62014 -0.00001 0.00002 -0.00003 -0.00001 4.62013 R6 4.62017 -0.00001 0.00006 -0.00008 -0.00002 4.62014 R7 2.21514 0.00000 -0.00001 0.00001 0.00000 2.21514 R8 2.21606 0.00000 0.00000 0.00000 -0.00001 2.21605 R9 2.21596 0.00000 -0.00001 0.00001 0.00000 2.21596 R10 2.21725 0.00000 0.00000 0.00000 0.00000 2.21725 R11 4.23568 0.00000 0.00001 -0.00002 -0.00001 4.23567 R12 4.23595 0.00001 -0.00003 0.00003 0.00000 4.23595 R13 4.23392 -0.00001 0.00001 -0.00002 -0.00001 4.23391 R14 4.23591 0.00001 -0.00004 0.00002 -0.00001 4.23590 R15 4.23573 0.00000 0.00003 -0.00002 0.00001 4.23574 R16 4.23390 -0.00001 0.00000 -0.00002 -0.00001 4.23389 A1 1.56323 0.00000 0.00002 -0.00008 -0.00006 1.56318 A2 1.56234 0.00000 0.00004 -0.00001 0.00003 1.56237 A3 1.59267 0.00001 -0.00002 0.00005 0.00003 1.59270 A4 1.59269 0.00002 0.00000 0.00003 0.00003 1.59272 A5 1.57903 0.00000 0.00000 0.00005 0.00005 1.57908 A6 1.56975 0.00000 0.00010 0.00001 0.00011 1.56985 A7 1.57008 0.00001 0.00008 0.00002 0.00011 1.57019 A8 1.57858 0.00000 -0.00006 0.00004 -0.00002 1.57856 A9 1.57221 -0.00001 -0.00011 0.00002 -0.00009 1.57211 A10 1.57185 -0.00001 -0.00008 -0.00004 -0.00012 1.57173 A11 1.54891 -0.00002 -0.00003 0.00000 -0.00003 1.54889 A12 1.54892 -0.00001 0.00004 -0.00008 -0.00004 1.54888 A13 2.04990 -0.00001 -0.00009 -0.00010 -0.00019 2.04971 A14 2.04552 -0.00001 0.00014 -0.00005 0.00009 2.04562 A15 2.10013 0.00003 -0.00006 0.00011 0.00005 2.10018 A16 1.72963 0.00002 -0.00004 0.00003 -0.00001 1.72961 A17 1.73580 -0.00001 -0.00001 -0.00002 -0.00003 1.73577 A18 1.73514 -0.00001 0.00006 0.00003 0.00010 1.73524 A19 2.04610 -0.00001 0.00015 -0.00004 0.00011 2.04621 A20 2.04921 -0.00001 -0.00009 -0.00008 -0.00017 2.04904 A21 2.10024 0.00003 -0.00005 0.00008 0.00003 2.10027 A22 1.72963 0.00002 -0.00002 0.00002 0.00000 1.72963 A23 1.73525 -0.00001 0.00001 0.00004 0.00005 1.73530 A24 1.73570 -0.00001 -0.00001 0.00000 -0.00001 1.73569 A25 3.14164 -0.00001 -0.00009 0.00013 0.00003 3.14167 A26 3.14189 -0.00001 -0.00015 0.00021 0.00006 3.14195 A27 3.14179 0.00001 0.00006 -0.00007 0.00000 3.14179 A28 3.14154 0.00000 -0.00003 0.00006 0.00004 3.14158 A29 3.14081 -0.00001 0.00006 -0.00001 0.00004 3.14085 A30 3.12390 -0.00001 0.00005 -0.00008 -0.00004 3.12387 A31 3.12350 0.00001 0.00000 -0.00005 -0.00005 3.12344 A32 3.14092 0.00001 -0.00004 -0.00003 -0.00006 3.14085 D1 2.09537 0.00000 0.00116 0.00004 0.00120 2.09657 D2 -2.13071 0.00001 0.00115 -0.00005 0.00110 -2.12961 D3 -0.02034 0.00001 0.00132 0.00006 0.00138 -0.01896 D4 -2.62460 0.00000 0.00119 -0.00004 0.00114 -2.62346 D5 -0.56750 0.00000 0.00117 -0.00013 0.00105 -0.56646 D6 1.54287 0.00000 0.00135 -0.00002 0.00133 1.54420 D7 0.53300 0.00000 0.00112 0.00005 0.00117 0.53417 D8 2.59010 0.00000 0.00111 -0.00004 0.00107 2.59117 D9 -1.58271 0.00001 0.00129 0.00007 0.00135 -1.58136 D10 -1.04555 0.00000 0.00118 0.00001 0.00119 -1.04436 D11 1.01155 0.00001 0.00117 -0.00007 0.00109 1.01264 D12 3.12192 0.00001 0.00135 0.00003 0.00138 3.12330 D13 -2.04312 0.00001 0.00025 0.00017 0.00043 -2.04269 D14 -0.00515 0.00000 0.00029 0.00006 0.00035 -0.00480 D15 2.12056 0.00000 0.00003 0.00006 0.00009 2.12065 D16 -0.00505 0.00000 0.00024 0.00006 0.00030 -0.00475 D17 2.03291 -0.00001 0.00028 -0.00005 0.00022 2.03314 D18 -2.12456 -0.00001 0.00003 -0.00006 -0.00003 -2.12459 D19 2.11349 0.00001 0.00053 0.00019 0.00072 2.11421 D20 -2.13173 0.00000 0.00056 0.00008 0.00064 -2.13109 D21 -0.00601 0.00000 0.00031 0.00007 0.00038 -0.00563 D22 2.12561 -0.00001 -0.00090 0.00010 -0.00080 2.12482 D23 -2.10057 0.00000 -0.00087 0.00002 -0.00085 -2.10142 D24 0.01440 -0.00001 -0.00102 0.00001 -0.00100 0.01340 D25 0.56239 0.00000 -0.00093 0.00018 -0.00074 0.56165 D26 2.61940 0.00000 -0.00090 0.00010 -0.00079 2.61860 D27 -1.54881 0.00000 -0.00105 0.00009 -0.00095 -1.54976 D28 -2.59521 0.00000 -0.00086 0.00009 -0.00077 -2.59598 D29 -0.53821 0.00000 -0.00083 0.00001 -0.00082 -0.53903 D30 1.57677 -0.00001 -0.00098 0.00000 -0.00098 1.57579 D31 -1.01665 -0.00001 -0.00092 0.00013 -0.00079 -1.01744 D32 1.04035 0.00000 -0.00089 0.00005 -0.00084 1.03951 D33 -3.12786 -0.00001 -0.00104 0.00004 -0.00100 -3.12886 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003708 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-1.126856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000579 -0.005651 0.036795 2 6 0 0.028941 -1.019088 1.829899 3 8 0 0.044990 -1.595227 2.850614 4 6 0 -0.003487 -1.807116 -0.963272 5 8 0 -0.005739 -2.840029 -1.518494 6 6 0 0.005148 1.779538 1.065621 7 8 0 0.007939 2.787309 1.665179 8 6 0 -0.027790 1.009070 -1.755811 9 8 0 -0.043961 1.587592 -2.776464 10 15 0 -2.444209 0.006201 0.020641 11 15 0 2.443887 0.031198 -0.042584 12 17 0 3.426939 -0.913220 -1.821961 13 17 0 3.443758 2.036229 -0.107778 14 17 0 3.643690 -0.925166 1.590074 15 17 0 -3.467266 2.000307 -0.008760 16 17 0 -3.462013 -0.940374 -1.737967 17 17 0 -3.591381 -0.971492 1.678317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059874 0.000000 3 O 3.232074 1.172200 0.000000 4 C 2.060443 2.902385 3.820074 0.000000 5 O 3.233057 3.811661 4.543259 1.172683 0.000000 6 C 2.060438 2.901206 3.817961 4.120748 5.293219 7 O 3.233004 3.810018 4.540182 5.293168 6.465515 8 C 2.060073 4.119947 5.292146 2.925682 3.856472 9 O 3.233394 5.293267 6.465466 3.848812 4.603018 10 P 2.444870 3.231269 4.095049 3.195829 4.051678 11 P 2.444875 3.231294 4.095187 3.196358 4.052521 12 Cl 4.002324 4.989357 5.808241 3.647495 3.948159 13 Cl 4.005703 4.974991 5.787156 5.233228 6.137348 14 Cl 4.065765 3.623913 3.871508 4.538646 5.162192 15 Cl 4.006481 4.972009 5.782718 5.235010 6.139244 16 Cl 4.001628 4.992256 5.812313 3.648670 3.950023 17 Cl 4.065664 3.623807 3.871243 4.533127 5.154402 6 7 8 9 10 6 C 0.000000 7 O 1.172638 0.000000 8 C 2.924924 3.855721 0.000000 9 O 3.847190 4.601110 1.173321 0.000000 10 P 3.199384 4.056119 3.162374 4.010709 0.000000 11 P 3.198789 4.055421 3.162367 4.010716 4.888568 12 Cl 5.224722 6.127285 3.954077 4.383181 6.221808 13 Cl 3.642361 3.938572 3.977778 4.414448 6.229419 14 Cl 4.563930 5.196806 5.330664 6.243347 6.355555 15 Cl 3.641523 3.936812 3.983056 4.421486 2.241421 16 Cl 5.222953 6.125161 3.948993 4.376319 2.241569 17 Cl 4.569309 5.204216 5.330577 6.243251 2.240486 11 12 13 14 15 11 P 0.000000 12 Cl 2.241540 0.000000 13 Cl 2.241459 3.411445 0.000000 14 Cl 2.240477 3.418934 3.419435 0.000000 15 Cl 6.230590 7.701065 6.911827 7.853684 0.000000 16 Cl 6.220766 6.889517 7.694632 7.846471 3.411421 17 Cl 6.355419 7.842969 7.856826 7.235757 3.419536 16 17 16 Cl 0.000000 17 Cl 3.418875 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000005 0.055313 -0.003451 2 6 0 -0.000024 2.114826 -0.042036 3 8 0 -0.000132 3.286807 -0.064650 4 6 0 -0.000556 0.109601 2.056277 5 8 0 -0.001032 0.156393 3.228025 6 6 0 0.000613 0.034069 -2.063779 7 8 0 0.000926 0.038240 -3.236410 8 6 0 0.000028 -2.004424 0.033774 9 8 0 0.000026 -3.177565 0.054305 10 15 0 -2.444277 0.001771 -0.000401 11 15 0 2.444291 0.001818 0.000112 12 17 0 3.445262 -1.036967 1.715771 13 17 0 3.455351 -1.059555 -1.695584 14 17 0 3.617955 1.910266 -0.008498 15 17 0 -3.456469 -1.051037 -1.700705 16 17 0 -3.444248 -1.045538 1.710689 17 17 0 -3.617795 1.910339 0.001486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991912 0.1332090 0.1331101 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 995.9773435216 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576043622 A.U. after 8 cycles Convg = 0.6342D-08 -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 0.000016923 0.000003476 0.000000349 2 6 -0.000007190 -0.000017556 -0.000014162 3 8 0.000004011 -0.000003198 0.000004782 4 6 -0.000012244 0.000010713 -0.000016325 5 8 0.000005817 -0.000004840 0.000000210 6 6 -0.000008955 -0.000010948 0.000017990 7 8 0.000003431 0.000001265 0.000001027 8 6 -0.000002823 0.000022125 0.000002402 9 8 0.000001079 -0.000000241 0.000000513 10 15 0.000010952 -0.000009896 0.000008828 11 15 -0.000009865 -0.000006813 0.000006680 12 17 0.000001549 -0.000003939 -0.000004752 13 17 -0.000002163 -0.000000036 0.000004110 14 17 0.000005608 0.000010810 -0.000004747 15 17 0.000002742 0.000001920 0.000003702 16 17 -0.000002092 -0.000004834 -0.000003740 17 17 -0.000006780 0.000011992 -0.000006864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022125 RMS 0.000008355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031961 RMS 0.000008835 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 1 2 3 4 5 6 7 8 9 10 11 DE= 2.32D-07 DEPred=-1.13D-07 R=-2.06D+00 Trust test=-2.06D+00 RLast= 5.32D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00001 0.00225 0.01988 0.03031 0.03089 Eigenvalues --- 0.03520 0.04458 0.04641 0.04687 0.04866 Eigenvalues --- 0.04977 0.05571 0.06523 0.08305 0.09075 Eigenvalues --- 0.10582 0.10977 0.11138 0.11834 0.14617 Eigenvalues --- 0.14840 0.15487 0.15503 0.15993 0.16102 Eigenvalues --- 0.16997 0.17039 0.17050 0.17108 0.17448 Eigenvalues --- 0.19456 0.21220 0.21887 0.24135 0.24965 Eigenvalues --- 0.24990 0.25002 0.25425 0.27689 0.29675 Eigenvalues --- 0.51603 1.18948 1.19393 1.20368 1.25547 Eigenvalue 1 is 8.68D-06 Eigenvector: D3 D12 D9 D6 D1 1 0.25794 0.25648 0.25232 0.24952 0.22452 D10 D7 D4 D2 D11 1 0.22306 0.21890 0.21610 0.20941 0.20796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.27827761D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04378 0.34679 0.25874 -1.18643 0.53712 Iteration 1 RMS(Cart)= 0.00144744 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89260 0.00000 0.00000 0.00003 0.00003 3.89263 R2 3.89367 0.00000 -0.00001 0.00002 0.00002 3.89369 R3 3.89366 0.00000 0.00001 0.00001 0.00002 3.89368 R4 3.89297 0.00001 -0.00002 0.00003 0.00001 3.89298 R5 4.62013 0.00000 0.00001 0.00002 0.00003 4.62016 R6 4.62014 0.00000 0.00006 -0.00005 0.00001 4.62016 R7 2.21514 0.00001 -0.00001 0.00001 0.00000 2.21514 R8 2.21605 0.00000 -0.00001 0.00001 0.00000 2.21605 R9 2.21596 0.00000 -0.00001 0.00001 0.00000 2.21597 R10 2.21725 0.00000 0.00000 0.00000 0.00000 2.21726 R11 4.23567 0.00000 0.00001 0.00001 0.00001 4.23569 R12 4.23595 0.00001 -0.00001 -0.00002 -0.00003 4.23593 R13 4.23391 -0.00001 0.00000 0.00000 0.00000 4.23390 R14 4.23590 0.00001 -0.00003 0.00000 -0.00003 4.23587 R15 4.23574 0.00000 0.00004 -0.00003 0.00001 4.23576 R16 4.23389 -0.00001 -0.00002 0.00003 0.00001 4.23389 A1 1.56318 0.00000 0.00003 -0.00008 -0.00005 1.56313 A2 1.56237 0.00000 0.00005 0.00001 0.00006 1.56244 A3 1.59270 0.00001 0.00000 0.00000 0.00001 1.59271 A4 1.59272 0.00001 -0.00005 0.00008 0.00003 1.59274 A5 1.57908 0.00000 0.00004 -0.00004 0.00000 1.57907 A6 1.56985 0.00000 0.00019 -0.00008 0.00011 1.56996 A7 1.57019 0.00001 0.00009 0.00002 0.00012 1.57030 A8 1.57856 0.00000 -0.00011 0.00010 -0.00001 1.57854 A9 1.57211 -0.00001 -0.00020 0.00010 -0.00010 1.57201 A10 1.57173 0.00000 -0.00009 -0.00004 -0.00013 1.57161 A11 1.54889 -0.00002 -0.00007 0.00007 0.00000 1.54889 A12 1.54888 -0.00001 0.00011 -0.00015 -0.00004 1.54884 A13 2.04971 -0.00001 -0.00017 -0.00004 -0.00021 2.04950 A14 2.04562 -0.00001 0.00022 -0.00005 0.00017 2.04579 A15 2.10018 0.00003 -0.00008 0.00011 0.00003 2.10021 A16 1.72961 0.00001 -0.00004 0.00002 -0.00002 1.72959 A17 1.73577 -0.00001 -0.00003 0.00001 -0.00002 1.73575 A18 1.73524 -0.00002 0.00011 -0.00005 0.00006 1.73530 A19 2.04621 -0.00001 0.00024 -0.00009 0.00015 2.04636 A20 2.04904 -0.00001 -0.00017 0.00000 -0.00017 2.04887 A21 2.10027 0.00003 -0.00007 0.00007 0.00001 2.10027 A22 1.72963 0.00001 0.00000 -0.00002 -0.00002 1.72960 A23 1.73530 -0.00001 0.00002 0.00002 0.00004 1.73534 A24 1.73569 -0.00001 -0.00003 0.00002 -0.00001 1.73568 A25 3.14167 -0.00001 -0.00004 -0.00005 -0.00008 3.14159 A26 3.14195 -0.00001 -0.00016 0.00013 -0.00004 3.14191 A27 3.14179 0.00001 0.00015 -0.00025 -0.00010 3.14169 A28 3.14158 0.00000 0.00004 -0.00014 -0.00010 3.14148 A29 3.14085 -0.00001 0.00008 0.00000 0.00009 3.14094 A30 3.12387 -0.00001 0.00005 -0.00013 -0.00008 3.12378 A31 3.12344 0.00001 -0.00003 0.00000 -0.00003 3.12341 A32 3.14085 0.00001 -0.00013 0.00019 0.00006 3.14092 D1 2.09657 0.00000 0.00161 0.00022 0.00183 2.09840 D2 -2.12961 0.00001 0.00159 0.00017 0.00176 -2.12785 D3 -0.01896 0.00001 0.00190 0.00015 0.00205 -0.01691 D4 -2.62346 0.00000 0.00164 0.00015 0.00178 -2.62167 D5 -0.56646 0.00000 0.00162 0.00009 0.00171 -0.56474 D6 1.54420 0.00000 0.00193 0.00007 0.00200 1.54620 D7 0.53417 0.00000 0.00156 0.00021 0.00177 0.53594 D8 2.59117 0.00001 0.00155 0.00015 0.00170 2.59287 D9 -1.58136 0.00001 0.00186 0.00013 0.00199 -1.57937 D10 -1.04436 0.00000 0.00167 0.00011 0.00178 -1.04258 D11 1.01264 0.00001 0.00165 0.00006 0.00171 1.01435 D12 3.12330 0.00001 0.00196 0.00003 0.00200 3.12530 D13 -2.04269 0.00001 0.00037 0.00016 0.00052 -2.04217 D14 -0.00480 0.00000 0.00045 0.00002 0.00046 -0.00434 D15 2.12065 0.00000 0.00001 0.00016 0.00016 2.12082 D16 -0.00475 0.00000 0.00037 0.00007 0.00044 -0.00431 D17 2.03314 -0.00001 0.00045 -0.00007 0.00038 2.03352 D18 -2.12459 -0.00001 0.00001 0.00007 0.00008 -2.12451 D19 2.11421 0.00001 0.00083 0.00004 0.00088 2.11508 D20 -2.13109 0.00000 0.00091 -0.00010 0.00081 -2.13027 D21 -0.00563 0.00000 0.00048 0.00004 0.00051 -0.00512 D22 2.12482 -0.00001 -0.00122 -0.00010 -0.00132 2.12350 D23 -2.10142 0.00000 -0.00116 -0.00021 -0.00137 -2.10279 D24 0.01340 -0.00001 -0.00143 -0.00011 -0.00154 0.01186 D25 0.56165 0.00000 -0.00125 -0.00002 -0.00127 0.56038 D26 2.61860 0.00000 -0.00119 -0.00013 -0.00132 2.61728 D27 -1.54976 0.00000 -0.00146 -0.00003 -0.00150 -1.55126 D28 -2.59598 -0.00001 -0.00118 -0.00008 -0.00126 -2.59723 D29 -0.53903 0.00000 -0.00111 -0.00019 -0.00131 -0.54033 D30 1.57579 -0.00001 -0.00139 -0.00010 -0.00148 1.57431 D31 -1.01744 -0.00001 -0.00128 0.00002 -0.00127 -1.01870 D32 1.03951 0.00000 -0.00122 -0.00009 -0.00132 1.03820 D33 -3.12886 -0.00001 -0.00150 0.00000 -0.00149 -3.13035 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005268 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-1.902277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000579 -0.005873 0.036710 2 6 0 0.028921 -1.020201 1.829329 3 8 0 0.045054 -1.596909 2.849722 4 6 0 -0.003500 -1.806900 -0.964162 5 8 0 -0.005714 -2.839600 -1.519781 6 6 0 0.005182 1.778881 1.066310 7 8 0 0.007875 2.786379 1.666330 8 6 0 -0.027748 1.009645 -1.755451 9 8 0 -0.044011 1.588568 -2.775877 10 15 0 -2.444222 0.006248 0.020667 11 15 0 2.443894 0.031264 -0.042554 12 17 0 3.427488 -0.914386 -1.820957 13 17 0 3.443130 2.036564 -0.109424 14 17 0 3.643756 -0.923207 1.591174 15 17 0 -3.466624 2.000658 -0.011351 16 17 0 -3.462556 -0.942348 -1.736527 17 17 0 -3.591482 -0.968705 1.679894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059890 0.000000 3 O 3.232090 1.172200 0.000000 4 C 2.060452 2.902333 3.819969 0.000000 5 O 3.233066 3.811554 4.543062 1.172683 0.000000 6 C 2.060447 2.901314 3.818129 4.120767 5.293236 7 O 3.233015 3.810127 4.540376 5.293188 6.465534 8 C 2.060078 4.119968 5.292168 2.925688 3.856515 9 O 3.233400 5.293290 6.465490 3.848786 4.603033 10 P 2.444884 3.231299 4.095139 3.196016 4.051932 11 P 2.444882 3.231349 4.095197 3.196552 4.052732 12 Cl 4.002503 4.988591 5.807059 3.647240 3.947662 13 Cl 4.005503 4.975881 5.788401 5.232786 6.136823 14 Cl 4.065784 3.623970 3.871495 4.540169 5.164226 15 Cl 4.006242 4.973181 5.784471 5.234365 6.138514 16 Cl 4.001833 4.991173 5.810806 3.648160 3.949216 17 Cl 4.065710 3.623852 3.871373 4.535109 5.157121 6 7 8 9 10 6 C 0.000000 7 O 1.172640 0.000000 8 C 2.924917 3.855728 0.000000 9 O 3.847212 4.601157 1.173323 0.000000 10 P 3.199246 4.055875 3.162396 4.010661 0.000000 11 P 3.198602 4.055259 3.162318 4.010726 4.888589 12 Cl 5.225148 6.127853 3.955356 4.384970 6.222228 13 Cl 3.642559 3.939099 3.976299 4.412576 6.228966 14 Cl 4.562454 5.194835 5.330643 6.243378 6.355616 15 Cl 3.641974 3.937526 3.981188 4.418903 2.241429 16 Cl 5.223618 6.125907 3.950765 4.378611 2.241555 17 Cl 4.567461 5.201559 5.330634 6.243243 2.240485 11 12 13 14 15 11 P 0.000000 12 Cl 2.241524 0.000000 13 Cl 2.241466 3.411406 0.000000 14 Cl 2.240480 3.418989 3.419433 0.000000 15 Cl 6.230064 7.700710 6.910543 7.853316 0.000000 16 Cl 6.221223 6.890619 7.694796 7.846887 3.411383 17 Cl 6.355511 7.843777 7.856148 7.235925 3.419505 16 17 16 Cl 0.000000 17 Cl 3.418954 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 0.000006 0.055359 -0.003225 2 6 0 -0.000035 2.114850 -0.043805 3 8 0 -0.000054 3.286811 -0.067478 4 6 0 -0.000549 0.111741 2.056455 5 8 0 -0.000978 0.159795 3.228153 6 6 0 0.000630 0.031993 -2.063539 7 8 0 0.000835 0.034985 -3.236176 8 6 0 0.000062 -2.004343 0.036098 9 8 0 -0.000037 -3.177463 0.057883 10 15 0 -2.444289 0.001788 -0.000378 11 15 0 2.444299 0.001814 0.000105 12 17 0 3.445794 -1.032993 1.717839 13 17 0 3.454738 -1.063628 -1.693418 14 17 0 3.618025 1.910199 -0.013472 15 17 0 -3.455799 -1.055897 -1.698069 16 17 0 -3.444818 -1.040778 1.713263 17 17 0 -3.617894 1.910297 -0.004424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991896 0.1332092 0.1331094 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 995.9751860593 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576043412 A.U. after 8 cycles Convg = 0.8762D-08 -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 0.000023361 0.000009916 -0.000001703 2 6 -0.000002437 -0.000016300 -0.000017243 3 8 0.000000963 -0.000002364 0.000003128 4 6 -0.000010306 0.000006896 -0.000013244 5 8 0.000004914 0.000001144 0.000000519 6 6 -0.000019232 -0.000018367 0.000022138 7 8 0.000007935 0.000003508 -0.000000280 8 6 -0.000012368 0.000019759 0.000000641 9 8 0.000005645 -0.000001119 0.000003807 10 15 0.000015221 -0.000007622 0.000006745 11 15 -0.000012481 -0.000008523 0.000007489 12 17 0.000002895 -0.000005876 -0.000006218 13 17 -0.000002285 -0.000000493 0.000005647 14 17 0.000005846 0.000011977 -0.000005392 15 17 0.000003318 0.000002001 0.000005357 16 17 -0.000004116 -0.000006638 -0.000004162 17 17 -0.000006873 0.000012103 -0.000007229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023361 RMS 0.000009666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031924 RMS 0.000009416 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= 2.11D-07 DEPred=-1.90D-07 R=-1.11D+00 Trust test=-1.11D+00 RLast= 8.14D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00000 0.00210 0.00800 0.02320 0.03091 Eigenvalues --- 0.03489 0.04348 0.04636 0.04687 0.04833 Eigenvalues --- 0.05022 0.05642 0.06366 0.07584 0.09205 Eigenvalues --- 0.10535 0.10929 0.11061 0.12246 0.13976 Eigenvalues --- 0.15427 0.15483 0.15668 0.16542 0.16939 Eigenvalues --- 0.16996 0.17038 0.17054 0.17206 0.17638 Eigenvalues --- 0.21267 0.21489 0.22963 0.24198 0.24901 Eigenvalues --- 0.24991 0.25025 0.25722 0.28945 0.31171 Eigenvalues --- 0.99839 1.19153 1.19379 1.20419 1.57806 Eigenvalue 1 is 6.32D-11 Eigenvector: D3 D6 D12 D9 D1 1 0.25286 0.24706 0.24686 0.24555 0.22453 D4 D10 D7 D2 D5 1 0.21873 0.21853 0.21722 0.21582 0.21002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.27426018D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85619 0.23933 0.81224 0.27123 -1.17899 Iteration 1 RMS(Cart)= 0.00262465 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89263 0.00000 0.00001 -0.00001 -0.00001 3.89262 R2 3.89369 0.00000 -0.00002 0.00002 0.00000 3.89369 R3 3.89368 0.00000 0.00001 -0.00001 0.00000 3.89368 R4 3.89298 0.00001 -0.00005 0.00003 -0.00002 3.89296 R5 4.62016 -0.00001 0.00002 -0.00001 0.00001 4.62017 R6 4.62016 -0.00001 0.00009 -0.00006 0.00003 4.62019 R7 2.21514 0.00000 -0.00003 0.00001 -0.00001 2.21513 R8 2.21605 0.00000 -0.00003 0.00001 -0.00002 2.21603 R9 2.21597 0.00000 -0.00001 0.00001 0.00000 2.21597 R10 2.21726 0.00000 0.00000 0.00000 0.00000 2.21726 R11 4.23569 0.00000 0.00001 -0.00001 0.00001 4.23569 R12 4.23593 0.00001 -0.00003 0.00002 -0.00001 4.23592 R13 4.23390 -0.00001 0.00000 -0.00002 -0.00002 4.23388 R14 4.23587 0.00001 -0.00007 0.00004 -0.00004 4.23583 R15 4.23576 0.00000 0.00009 -0.00004 0.00005 4.23581 R16 4.23389 -0.00001 -0.00004 0.00000 -0.00004 4.23386 A1 1.56313 0.00000 0.00012 -0.00017 -0.00005 1.56308 A2 1.56244 0.00000 0.00012 -0.00005 0.00008 1.56251 A3 1.59271 0.00001 0.00003 0.00003 0.00005 1.59276 A4 1.59274 0.00001 -0.00015 0.00014 -0.00001 1.59273 A5 1.57907 0.00000 0.00004 0.00004 0.00008 1.57916 A6 1.56996 0.00000 0.00042 -0.00010 0.00032 1.57028 A7 1.57030 0.00001 0.00015 0.00005 0.00019 1.57050 A8 1.57854 0.00000 -0.00028 0.00017 -0.00011 1.57843 A9 1.57201 -0.00002 -0.00036 0.00008 -0.00028 1.57173 A10 1.57161 0.00001 -0.00022 -0.00002 -0.00023 1.57137 A11 1.54889 -0.00002 -0.00009 0.00002 -0.00008 1.54882 A12 1.54884 -0.00001 0.00021 -0.00018 0.00003 1.54888 A13 2.04950 -0.00002 -0.00034 -0.00007 -0.00040 2.04910 A14 2.04579 0.00000 0.00044 -0.00011 0.00033 2.04612 A15 2.10021 0.00003 -0.00018 0.00019 0.00000 2.10021 A16 1.72959 0.00001 -0.00008 0.00004 -0.00004 1.72955 A17 1.73575 -0.00001 -0.00006 0.00000 -0.00006 1.73569 A18 1.73530 -0.00002 0.00025 -0.00006 0.00019 1.73549 A19 2.04636 -0.00001 0.00050 -0.00015 0.00035 2.04671 A20 2.04887 -0.00001 -0.00033 -0.00003 -0.00036 2.04851 A21 2.10027 0.00003 -0.00017 0.00015 -0.00002 2.10026 A22 1.72960 0.00001 0.00001 0.00000 0.00001 1.72961 A23 1.73534 -0.00001 0.00005 0.00002 0.00007 1.73541 A24 1.73568 -0.00001 -0.00004 0.00001 -0.00004 1.73565 A25 3.14159 0.00000 -0.00003 -0.00003 -0.00006 3.14153 A26 3.14191 -0.00001 -0.00013 0.00008 -0.00005 3.14186 A27 3.14169 0.00002 -0.00012 -0.00003 -0.00015 3.14154 A28 3.14148 0.00001 -0.00028 0.00009 -0.00019 3.14129 A29 3.14094 -0.00001 0.00023 -0.00003 0.00021 3.14115 A30 3.12378 -0.00001 0.00001 -0.00006 -0.00005 3.12374 A31 3.12341 0.00001 -0.00025 0.00011 -0.00014 3.12328 A32 3.14092 0.00001 -0.00027 0.00015 -0.00012 3.14080 D1 2.09840 0.00000 0.00276 0.00042 0.00318 2.10158 D2 -2.12785 0.00001 0.00273 0.00033 0.00306 -2.12479 D3 -0.01691 0.00001 0.00336 0.00031 0.00367 -0.01323 D4 -2.62167 0.00000 0.00289 0.00025 0.00314 -2.61853 D5 -0.56474 0.00000 0.00286 0.00016 0.00302 -0.56172 D6 1.54620 0.00000 0.00349 0.00014 0.00363 1.54984 D7 0.53594 0.00000 0.00264 0.00047 0.00311 0.53905 D8 2.59287 0.00001 0.00262 0.00037 0.00299 2.59587 D9 -1.57937 0.00001 0.00325 0.00035 0.00360 -1.57576 D10 -1.04258 0.00000 0.00291 0.00030 0.00321 -1.03936 D11 1.01435 0.00001 0.00289 0.00021 0.00310 1.01745 D12 3.12530 0.00001 0.00352 0.00019 0.00371 3.12901 D13 -2.04217 0.00001 0.00063 0.00027 0.00090 -2.04127 D14 -0.00434 0.00000 0.00084 0.00004 0.00088 -0.00346 D15 2.12082 0.00000 -0.00006 0.00024 0.00018 2.12100 D16 -0.00431 0.00000 0.00065 0.00011 0.00077 -0.00355 D17 2.03352 -0.00001 0.00086 -0.00012 0.00074 2.03426 D18 -2.12451 -0.00001 -0.00003 0.00008 0.00004 -2.12447 D19 2.11508 0.00001 0.00158 0.00010 0.00169 2.11677 D20 -2.13027 0.00000 0.00179 -0.00013 0.00166 -2.12861 D21 -0.00512 0.00000 0.00090 0.00007 0.00096 -0.00415 D22 2.12350 -0.00001 -0.00208 -0.00022 -0.00229 2.12121 D23 -2.10279 0.00000 -0.00192 -0.00038 -0.00229 -2.10508 D24 0.01186 -0.00001 -0.00248 -0.00024 -0.00272 0.00914 D25 0.56038 0.00000 -0.00220 -0.00005 -0.00225 0.55813 D26 2.61728 0.00000 -0.00204 -0.00021 -0.00225 2.61503 D27 -1.55126 0.00000 -0.00260 -0.00008 -0.00268 -1.55394 D28 -2.59723 -0.00001 -0.00196 -0.00026 -0.00222 -2.59946 D29 -0.54033 0.00000 -0.00180 -0.00043 -0.00222 -0.54256 D30 1.57431 -0.00001 -0.00236 -0.00029 -0.00265 1.57166 D31 -1.01870 0.00000 -0.00223 -0.00009 -0.00233 -1.02103 D32 1.03820 0.00000 -0.00207 -0.00025 -0.00233 1.03587 D33 -3.13035 -0.00001 -0.00264 -0.00012 -0.00276 -3.13310 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009826 0.001800 NO RMS Displacement 0.002625 0.001200 NO Predicted change in Energy=-3.428227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000581 -0.006400 0.036462 2 6 0 0.028965 -1.022175 1.828257 3 8 0 0.045187 -1.599865 2.848086 4 6 0 -0.003403 -1.806665 -0.965783 5 8 0 -0.005506 -2.838949 -1.522149 6 6 0 0.005172 1.777598 1.067369 7 8 0 0.007684 2.784592 1.668234 8 6 0 -0.027836 1.010624 -1.754831 9 8 0 -0.044374 1.590502 -2.774710 10 15 0 -2.444224 0.006359 0.020691 11 15 0 2.443914 0.031318 -0.042509 12 17 0 3.428723 -0.916491 -1.819065 13 17 0 3.441881 2.037183 -0.112191 14 17 0 3.643775 -0.919680 1.593218 15 17 0 -3.465278 2.001385 -0.015935 16 17 0 -3.463694 -0.945754 -1.733936 17 17 0 -3.591544 -0.963505 1.682841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059887 0.000000 3 O 3.232080 1.172194 0.000000 4 C 2.060452 2.902263 3.819780 0.000000 5 O 3.233054 3.811440 4.542780 1.172672 0.000000 6 C 2.060445 2.901421 3.818351 4.120766 5.293224 7 O 3.233012 3.810188 4.540585 5.293185 6.465518 8 C 2.060067 4.119954 5.292147 2.925801 3.856664 9 O 3.233389 5.293275 6.465469 3.848979 4.603309 10 P 2.444889 3.231384 4.095275 3.196528 4.052589 11 P 2.444900 3.231345 4.095142 3.196869 4.053076 12 Cl 4.002925 4.987232 5.804965 3.646915 3.946890 13 Cl 4.005107 4.977249 5.790413 5.231994 6.135888 14 Cl 4.065764 3.623893 3.871328 4.542811 5.167820 15 Cl 4.005761 4.975208 5.787484 5.233357 6.137388 16 Cl 4.002237 4.989362 5.808186 3.647581 3.948178 17 Cl 4.065707 3.623904 3.871506 4.538820 5.162259 6 7 8 9 10 6 C 0.000000 7 O 1.172639 0.000000 8 C 2.924747 3.855592 0.000000 9 O 3.846950 4.600903 1.173322 0.000000 10 P 3.198806 4.055222 3.162270 4.010368 0.000000 11 P 3.198247 4.054920 3.162378 4.010929 4.888610 12 Cl 5.225927 6.128848 3.957992 4.388698 6.223171 13 Cl 3.642762 3.939828 3.973792 4.409366 6.228012 14 Cl 4.559743 5.191186 5.330688 6.243577 6.355637 15 Cl 3.642478 3.938439 3.977608 4.413869 2.241433 16 Cl 5.224651 6.127047 3.953856 4.382643 2.241552 17 Cl 4.563860 5.196431 5.330553 6.243007 2.240474 11 12 13 14 15 11 P 0.000000 12 Cl 2.241504 0.000000 13 Cl 2.241493 3.411419 0.000000 14 Cl 2.240462 3.419055 3.419389 0.000000 15 Cl 6.228998 7.700164 6.907922 7.852428 0.000000 16 Cl 6.222172 6.893006 7.695125 7.847723 3.411327 17 Cl 6.355569 7.845363 7.854638 7.236007 3.419409 16 17 16 Cl 0.000000 17 Cl 3.419215 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 0.000004 0.055416 -0.002768 2 6 0 0.000082 2.114731 -0.051268 3 8 0 0.000195 3.286591 -0.079264 4 6 0 -0.000366 0.119815 2.056678 5 8 0 -0.000633 0.172470 3.228167 6 6 0 0.000528 0.023969 -2.062973 7 8 0 0.000501 0.022486 -3.235612 8 6 0 -0.000107 -2.004111 0.044403 9 8 0 -0.000524 -3.177142 0.070548 10 15 0 -2.444297 0.001853 -0.000281 11 15 0 2.444313 0.001751 0.000084 12 17 0 3.447006 -1.022378 1.723485 13 17 0 3.453429 -1.074318 -1.687532 14 17 0 3.618098 1.909942 -0.026420 15 17 0 -3.454489 -1.067937 -1.691162 16 17 0 -3.445996 -1.028696 1.719929 17 17 0 -3.617905 1.910260 -0.019039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991880 0.1332106 0.1331100 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 995.9771856694 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576042352 A.U. after 10 cycles Convg = 0.2455D-08 -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 0.000040467 0.000037084 -0.000004257 2 6 -0.000003209 -0.000019962 -0.000033766 3 8 -0.000000633 -0.000006685 0.000016751 4 6 -0.000014000 0.000019332 -0.000005553 5 8 0.000004650 -0.000010869 -0.000007912 6 6 -0.000032736 -0.000037071 0.000034298 7 8 0.000014944 0.000015827 -0.000000104 8 6 -0.000023687 0.000016436 0.000000519 9 8 0.000013546 -0.000001787 -0.000000589 10 15 0.000021779 -0.000011527 0.000001904 11 15 -0.000017165 -0.000005096 0.000004838 12 17 0.000003310 -0.000006585 -0.000008070 13 17 -0.000002656 -0.000005295 0.000005761 14 17 0.000009034 0.000011675 -0.000002081 15 17 0.000003133 0.000002862 0.000006860 16 17 -0.000006674 -0.000008951 0.000000106 17 17 -0.000010103 0.000010612 -0.000008704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040467 RMS 0.000015761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037680 RMS 0.000012307 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 1.06D-06 DEPred=-3.43D-07 R=-3.09D+00 Trust test=-3.09D+00 RLast= 1.45D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 -1 -1 1 1 0 1 1 0 Eigenvalues --- -0.00068 0.00000 0.00270 0.01082 0.02925 Eigenvalues --- 0.03085 0.03591 0.03838 0.04676 0.04689 Eigenvalues --- 0.04886 0.05282 0.05857 0.05919 0.08943 Eigenvalues --- 0.10011 0.10935 0.11231 0.12008 0.13312 Eigenvalues --- 0.14186 0.15482 0.15515 0.15791 0.16005 Eigenvalues --- 0.16979 0.17018 0.17044 0.17076 0.17290 Eigenvalues --- 0.18625 0.20136 0.21740 0.23105 0.24894 Eigenvalues --- 0.24989 0.25018 0.25295 0.26576 0.28996 Eigenvalues --- 0.77002 1.19058 1.19283 1.19508 1.39848 Eigenvalue 2 is 2.60D-09 Eigenvector: D12 D6 D3 D9 D20 1 0.30324 0.28894 0.27369 0.26028 0.25565 D19 D10 D11 D4 D33 1 0.22610 0.20204 0.19707 0.18774 -0.18683 Use linear search instead of GDIIS. RFO step: Lambda=-6.83103920D-04 EMin=-6.82969810D-04 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.21D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -8.65D-07. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02724624 RMS(Int)= 0.00035896 Iteration 2 RMS(Cart)= 0.00044636 RMS(Int)= 0.00005205 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89262 0.00000 0.00000 0.00533 0.00533 3.89796 R2 3.89369 0.00000 0.00000 0.00456 0.00456 3.89825 R3 3.89368 0.00000 0.00000 0.00465 0.00465 3.89833 R4 3.89296 0.00001 0.00000 0.00605 0.00605 3.89901 R5 4.62017 -0.00001 0.00000 0.00856 0.00856 4.62873 R6 4.62019 -0.00001 0.00000 0.00627 0.00627 4.62647 R7 2.21513 0.00002 0.00000 0.00163 0.00163 2.21675 R8 2.21603 0.00001 0.00000 0.00249 0.00249 2.21851 R9 2.21597 0.00001 0.00000 0.00074 0.00074 2.21671 R10 2.21726 0.00000 0.00000 0.00037 0.00037 2.21763 R11 4.23569 0.00000 0.00000 0.00092 0.00092 4.23661 R12 4.23592 0.00001 0.00000 -0.00136 -0.00136 4.23456 R13 4.23388 -0.00001 0.00000 0.00097 0.00097 4.23486 R14 4.23583 0.00001 0.00000 0.00133 0.00133 4.23716 R15 4.23581 -0.00001 0.00000 -0.00362 -0.00362 4.23219 R16 4.23386 0.00000 0.00000 0.00422 0.00422 4.23808 A1 1.56308 -0.00001 0.00000 -0.00454 -0.00454 1.55854 A2 1.56251 0.00000 0.00000 -0.00225 -0.00225 1.56026 A3 1.59276 0.00000 0.00000 -0.00266 -0.00279 1.58998 A4 1.59273 0.00002 0.00000 0.00268 0.00255 1.59528 A5 1.57916 0.00000 0.00000 -0.00377 -0.00376 1.57540 A6 1.57028 -0.00001 0.00000 -0.01181 -0.01177 1.55851 A7 1.57050 0.00001 0.00000 -0.00504 -0.00501 1.56549 A8 1.57843 0.00001 0.00000 0.01056 0.01055 1.58899 A9 1.57173 -0.00002 0.00000 0.01081 0.01077 1.58251 A10 1.57137 0.00002 0.00000 0.00634 0.00630 1.57767 A11 1.54882 -0.00001 0.00000 0.00638 0.00644 1.55525 A12 1.54888 -0.00001 0.00000 -0.00640 -0.00634 1.54253 A13 2.04910 -0.00002 0.00000 0.00907 0.00901 2.05811 A14 2.04612 0.00001 0.00000 -0.00816 -0.00812 2.03800 A15 2.10021 0.00004 0.00000 0.00668 0.00658 2.10679 A16 1.72955 0.00001 0.00000 -0.00042 -0.00034 1.72921 A17 1.73569 -0.00002 0.00000 0.00154 0.00141 1.73710 A18 1.73549 -0.00003 0.00000 -0.01081 -0.01082 1.72467 A19 2.04671 -0.00001 0.00000 -0.01193 -0.01187 2.03483 A20 2.04851 -0.00001 0.00000 0.01044 0.01039 2.05890 A21 2.10026 0.00003 0.00000 0.00558 0.00549 2.10574 A22 1.72961 0.00001 0.00000 -0.00467 -0.00458 1.72503 A23 1.73541 -0.00001 0.00000 -0.00150 -0.00150 1.73391 A24 1.73565 -0.00002 0.00000 0.00062 0.00048 1.73613 A25 3.14153 0.00000 0.00000 -0.02690 -0.02690 3.11463 A26 3.14186 -0.00001 0.00000 -0.01732 -0.01732 3.12455 A27 3.14154 0.00003 0.00000 -0.02734 -0.02734 3.11420 A28 3.14129 0.00003 0.00000 -0.04121 -0.04121 3.10008 A29 3.14115 -0.00002 0.00000 -0.00708 -0.00708 3.13406 A30 3.12374 -0.00001 0.00000 -0.00314 -0.00314 3.12060 A31 3.12328 0.00003 0.00000 0.01507 0.01507 3.13835 A32 3.14080 0.00001 0.00000 0.02338 0.02338 3.16417 D1 2.10158 0.00001 0.00000 0.01896 0.01892 2.12050 D2 -2.12479 0.00001 0.00000 0.01912 0.01913 -2.10566 D3 -0.01323 0.00001 0.00000 0.00119 0.00117 -0.01206 D4 -2.61853 0.00000 0.00000 0.01416 0.01415 -2.60438 D5 -0.56172 0.00000 0.00000 0.01433 0.01436 -0.54736 D6 1.54984 0.00000 0.00000 -0.00361 -0.00360 1.54624 D7 0.53905 0.00001 0.00000 0.02098 0.02097 0.56002 D8 2.59587 0.00001 0.00000 0.02114 0.02118 2.61704 D9 -1.57576 0.00001 0.00000 0.00321 0.00322 -1.57255 D10 -1.03936 0.00000 0.00000 0.01064 0.01058 -1.02879 D11 1.01745 0.00000 0.00000 0.01081 0.01078 1.02823 D12 3.12901 0.00000 0.00000 -0.00713 -0.00718 3.12183 D13 -2.04127 0.00000 0.00000 -0.00241 -0.00225 -2.04352 D14 -0.00346 0.00000 0.00000 -0.01023 -0.01024 -0.01370 D15 2.12100 0.00000 0.00000 0.01384 0.01396 2.13495 D16 -0.00355 0.00000 0.00000 -0.00223 -0.00220 -0.00575 D17 2.03426 0.00000 0.00000 -0.01005 -0.01019 2.02407 D18 -2.12447 0.00000 0.00000 0.01402 0.01401 -2.11046 D19 2.11677 0.00001 0.00000 -0.02775 -0.02769 2.08908 D20 -2.12861 0.00000 0.00000 -0.03557 -0.03568 -2.16429 D21 -0.00415 0.00000 0.00000 -0.01150 -0.01148 -0.01563 D22 2.12121 -0.00001 0.00000 -0.02130 -0.02134 2.09986 D23 -2.10508 -0.00001 0.00000 -0.02920 -0.02918 -2.13426 D24 0.00914 -0.00001 0.00000 -0.01253 -0.01254 -0.00341 D25 0.55813 0.00000 0.00000 -0.01665 -0.01667 0.54146 D26 2.61503 0.00000 0.00000 -0.02455 -0.02451 2.59052 D27 -1.55394 -0.00001 0.00000 -0.00788 -0.00787 -1.56181 D28 -2.59946 -0.00001 0.00000 -0.02341 -0.02344 -2.62290 D29 -0.54256 -0.00001 0.00000 -0.03132 -0.03128 -0.57383 D30 1.57166 -0.00001 0.00000 -0.01465 -0.01464 1.55702 D31 -1.02103 0.00000 0.00000 -0.01299 -0.01306 -1.03409 D32 1.03587 0.00000 0.00000 -0.02089 -0.02090 1.01497 D33 -3.13310 0.00000 0.00000 -0.00422 -0.00426 -3.13736 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.078634 0.001800 NO RMS Displacement 0.027115 0.001200 NO Predicted change in Energy=-6.518181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.002103 0.012857 0.047295 2 6 0 0.022308 -1.019941 1.832705 3 8 0 0.065477 -1.601322 2.850639 4 6 0 -0.010324 -1.785330 -0.963542 5 8 0 0.003135 -2.817559 -1.522619 6 6 0 0.012905 1.787571 1.098891 7 8 0 -0.013106 2.795133 1.699010 8 6 0 -0.010503 1.032226 -1.746529 9 8 0 -0.066075 1.592661 -2.776079 10 15 0 -2.447159 0.010846 0.019578 11 15 0 2.448716 0.029974 -0.039748 12 17 0 3.396548 -0.954636 -1.817288 13 17 0 3.481727 2.013805 -0.153802 14 17 0 3.657489 -0.922339 1.591708 15 17 0 -3.497941 1.990302 -0.042185 16 17 0 -3.435791 -0.969119 -1.736439 17 17 0 -3.609483 -0.975052 1.662455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.062709 0.000000 3 O 3.235479 1.173054 0.000000 4 C 2.062867 2.899290 3.819369 0.000000 5 O 3.236647 3.806573 4.539659 1.173988 0.000000 6 C 2.062906 2.901844 3.815230 4.125504 5.299022 7 O 3.235653 3.817580 4.545463 5.298096 6.471589 8 C 2.063268 4.125940 5.298613 2.924327 3.856315 9 O 3.236027 5.298527 6.471382 3.833956 4.585411 10 P 2.449420 3.232371 4.114284 3.182913 4.047492 11 P 2.448220 3.239731 4.085987 3.193055 4.035866 12 Cl 3.991862 4.971137 5.770942 3.609115 3.882340 13 Cl 4.018957 5.011726 5.810901 5.223363 6.108710 14 Cl 4.076965 3.644468 3.866326 4.552681 5.161899 15 Cl 4.021021 4.996892 5.828047 5.221855 6.129009 16 Cl 3.995636 4.969892 5.805157 3.605190 3.910072 17 Cl 4.077777 3.636057 3.912714 4.528394 5.156602 6 7 8 9 10 6 C 0.000000 7 O 1.173030 0.000000 8 C 2.944063 3.870346 0.000000 9 O 3.880673 4.634130 1.173520 0.000000 10 P 3.220805 4.061694 3.177994 3.998424 0.000000 11 P 3.212292 4.090226 3.156797 4.031585 4.896272 12 Cl 5.241453 6.168537 3.944695 4.404289 6.201221 13 Cl 3.695016 4.032027 3.961811 4.431772 6.260479 14 Cl 4.568312 5.225359 5.330883 6.266396 6.372531 15 Cl 3.697188 3.977887 3.998115 4.405678 2.241919 16 Cl 5.247089 6.138947 3.967126 4.358733 2.240830 17 Cl 4.590358 5.210524 5.348177 6.232934 2.240990 11 12 13 14 15 11 P 0.000000 12 Cl 2.242206 0.000000 13 Cl 2.239577 3.403833 0.000000 14 Cl 2.242695 3.419121 3.420327 0.000000 15 Cl 6.261439 7.704390 6.980600 7.896408 0.000000 16 Cl 6.205189 6.832833 7.697703 7.835393 3.410650 17 Cl 6.372546 7.822627 7.906789 7.267508 3.422215 16 17 16 Cl 0.000000 17 Cl 3.403334 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 -0.001410 0.060548 0.014732 2 6 0 0.003033 2.079749 -0.406668 3 8 0 -0.026106 3.229028 -0.639828 4 6 0 0.005257 -0.336114 -2.009628 5 8 0 -0.011257 -0.543446 -3.165045 6 6 0 -0.005889 0.503248 2.029572 7 8 0 0.023746 0.757126 3.174415 8 6 0 -0.013505 -1.962342 0.420747 9 8 0 0.027972 -3.116242 0.630370 10 15 0 2.447347 0.004738 0.003070 11 15 0 -2.448925 0.002619 0.004783 12 17 0 -3.414300 -1.365166 -1.486762 13 17 0 -3.490027 -0.714500 1.853445 14 17 0 -3.635055 1.865030 -0.387901 15 17 0 3.490512 -0.686981 1.863052 16 17 0 3.418526 -1.367878 -1.478164 17 17 0 3.632384 1.859357 -0.418964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991673 0.1327852 0.1326666 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 994.8787019381 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= 12242. 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.575782512 A.U. after 18 cycles Convg = 0.9131D-08 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12242. 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 0.001592501 -0.001617768 0.001330105 2 6 0.001479638 0.000241829 0.000769953 3 8 -0.001007184 0.000580914 -0.001556490 4 6 0.001179085 -0.001357667 -0.001283666 5 8 -0.000697007 0.002354841 0.001443058 6 6 -0.002198452 0.000572320 -0.001667284 7 8 0.001185395 -0.000809235 0.000279548 8 6 -0.003713039 -0.000684496 0.000381067 9 8 0.001879203 0.000281564 0.000657333 10 15 0.000181740 0.000294438 -0.000466839 11 15 -0.000079389 -0.000919308 -0.000081983 12 17 0.000161631 -0.000018470 -0.000016568 13 17 -0.000261679 0.000455302 0.000305344 14 17 -0.000467348 0.000296075 -0.000191850 15 17 0.000338244 -0.000063330 0.000214765 16 17 -0.000077641 0.000110979 -0.000519087 17 17 0.000504302 0.000282014 0.000402592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003713039 RMS 0.001065843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004139695 RMS 0.000913074 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 Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 6 ITU= 0 -1 -1 -1 1 -1 -1 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02412505 RMS(Int)= 0.00027507 Iteration 2 RMS(Cart)= 0.00037615 RMS(Int)= 0.00005425 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89796 -0.00109 0.00000 -0.01314 -0.01314 3.88481 R2 3.89825 -0.00095 0.00000 -0.01149 -0.01149 3.88676 R3 3.89833 -0.00092 0.00000 -0.01107 -0.01107 3.88726 R4 3.89901 -0.00109 0.00000 -0.01315 -0.01315 3.88587 R5 4.62873 -0.00094 0.00000 -0.01140 -0.01140 4.61733 R6 4.62647 -0.00065 0.00000 -0.00783 -0.00783 4.61864 R7 2.21675 -0.00168 0.00000 -0.02024 -0.02024 2.19651 R8 2.21851 -0.00277 0.00000 -0.03341 -0.03341 2.18511 R9 2.21671 -0.00058 0.00000 -0.00698 -0.00698 2.20972 R10 2.21763 -0.00053 0.00000 -0.00641 -0.00641 2.21122 R11 4.23661 -0.00022 0.00000 -0.00266 -0.00266 4.23395 R12 4.23456 0.00039 0.00000 0.00474 0.00474 4.23929 R13 4.23486 -0.00009 0.00000 -0.00109 -0.00109 4.23377 R14 4.23716 0.00009 0.00000 0.00108 0.00108 4.23824 R15 4.23219 0.00027 0.00000 0.00323 0.00323 4.23541 R16 4.23808 -0.00052 0.00000 -0.00625 -0.00625 4.23183 A1 1.55854 0.00024 0.00000 0.00290 0.00290 1.56144 A2 1.56026 0.00023 0.00000 0.00279 0.00278 1.56305 A3 1.58998 0.00005 0.00000 0.00066 0.00060 1.59057 A4 1.59528 0.00027 0.00000 0.00324 0.00318 1.59847 A5 1.57540 0.00007 0.00000 0.00084 0.00087 1.57627 A6 1.55851 0.00094 0.00000 0.01141 0.01145 1.56996 A7 1.56549 0.00055 0.00000 0.00663 0.00667 1.57216 A8 1.58899 -0.00054 0.00000 -0.00654 -0.00666 1.58232 A9 1.58251 -0.00140 0.00000 -0.01696 -0.01700 1.56551 A10 1.57767 -0.00010 0.00000 -0.00125 -0.00130 1.57638 A11 1.55525 -0.00168 0.00000 -0.02032 -0.02030 1.53496 A12 1.54253 0.00138 0.00000 0.01663 0.01665 1.55919 A13 2.05811 -0.00037 0.00000 -0.00442 -0.00445 2.05366 A14 2.03800 0.00013 0.00000 0.00161 0.00164 2.03963 A15 2.10679 -0.00121 0.00000 -0.01460 -0.01462 2.09217 A16 1.72921 0.00020 0.00000 0.00238 0.00240 1.73161 A17 1.73710 0.00093 0.00000 0.01127 0.01121 1.74831 A18 1.72467 0.00071 0.00000 0.00862 0.00865 1.73332 A19 2.03483 0.00066 0.00000 0.00791 0.00795 2.04278 A20 2.05890 -0.00103 0.00000 -0.01245 -0.01245 2.04645 A21 2.10574 -0.00046 0.00000 -0.00561 -0.00564 2.10010 A22 1.72503 0.00036 0.00000 0.00434 0.00441 1.72944 A23 1.73391 -0.00020 0.00000 -0.00238 -0.00237 1.73154 A24 1.73613 0.00092 0.00000 0.01108 0.01103 1.74715 A25 3.11463 0.00209 0.00000 0.02527 0.02527 3.13991 A26 3.12455 0.00148 0.00000 0.01791 0.01791 3.14246 A27 3.11420 0.00261 0.00000 0.03152 0.03152 3.14572 A28 3.10008 0.00414 0.00000 0.05000 0.05000 3.15008 A29 3.13406 0.00044 0.00000 0.00537 0.00537 3.13943 A30 3.12060 -0.00025 0.00000 -0.00307 -0.00307 3.11753 A31 3.13835 -0.00109 0.00000 -0.01315 -0.01315 3.12519 A32 3.16417 -0.00090 0.00000 -0.01085 -0.01085 3.15332 D1 2.12050 -0.00021 0.00000 -0.00256 -0.00255 2.11796 D2 -2.10566 -0.00013 0.00000 -0.00156 -0.00153 -2.10718 D3 -0.01206 -0.00006 0.00000 -0.00067 -0.00061 -0.01267 D4 -2.60438 0.00005 0.00000 0.00056 0.00057 -2.60381 D5 -0.54736 0.00013 0.00000 0.00156 0.00159 -0.54577 D6 1.54624 0.00020 0.00000 0.00244 0.00251 1.54874 D7 0.56002 -0.00042 0.00000 -0.00504 -0.00500 0.55502 D8 2.61704 -0.00033 0.00000 -0.00403 -0.00398 2.61306 D9 -1.57255 -0.00026 0.00000 -0.00315 -0.00307 -1.57561 D10 -1.02879 0.00012 0.00000 0.00147 0.00129 -1.02750 D11 1.02823 0.00021 0.00000 0.00248 0.00231 1.03054 D12 3.12183 0.00028 0.00000 0.00336 0.00322 3.12505 D13 -2.04352 -0.00008 0.00000 -0.00092 -0.00082 -2.04434 D14 -0.01370 0.00004 0.00000 0.00050 0.00050 -0.01320 D15 2.13495 -0.00073 0.00000 -0.00878 -0.00871 2.12625 D16 -0.00575 -0.00010 0.00000 -0.00119 -0.00113 -0.00687 D17 2.02407 0.00002 0.00000 0.00023 0.00020 2.02427 D18 -2.11046 -0.00075 0.00000 -0.00905 -0.00901 -2.11947 D19 2.08908 0.00071 0.00000 0.00856 0.00856 2.09764 D20 -2.16429 0.00083 0.00000 0.00998 0.00989 -2.15440 D21 -0.01563 0.00006 0.00000 0.00071 0.00068 -0.01496 D22 2.09986 0.00003 0.00000 0.00031 0.00033 2.10019 D23 -2.13426 0.00023 0.00000 0.00277 0.00283 -2.13143 D24 -0.00341 0.00011 0.00000 0.00129 0.00133 -0.00208 D25 0.54146 -0.00023 0.00000 -0.00274 -0.00274 0.53872 D26 2.59052 -0.00002 0.00000 -0.00028 -0.00024 2.59028 D27 -1.56181 -0.00015 0.00000 -0.00176 -0.00174 -1.56355 D28 -2.62290 0.00026 0.00000 0.00310 0.00310 -2.61980 D29 -0.57383 0.00046 0.00000 0.00556 0.00560 -0.56823 D30 1.55702 0.00034 0.00000 0.00408 0.00410 1.56112 D31 -1.03409 -0.00027 0.00000 -0.00331 -0.00344 -1.03754 D32 1.01497 -0.00007 0.00000 -0.00084 -0.00094 1.01403 D33 -3.13736 -0.00019 0.00000 -0.00232 -0.00244 -3.13980 Item Value Threshold Converged? Maximum Force 0.004140 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.076000 0.001800 NO RMS Displacement 0.024239 0.001200 NO Predicted change in Energy=-8.432568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.006101 -0.003918 0.040971 2 6 0 0.022913 -1.029213 1.822716 3 8 0 0.034384 -1.607276 2.831060 4 6 0 -0.002375 -1.796160 -0.968072 5 8 0 -0.007543 -2.814016 -1.516703 6 6 0 0.001557 1.770979 1.080763 7 8 0 0.003711 2.772408 1.684483 8 6 0 -0.043766 1.014581 -1.744691 9 8 0 -0.062202 1.584982 -2.766209 10 15 0 -2.437108 0.016934 0.020277 11 15 0 2.448596 0.033220 -0.038727 12 17 0 3.426135 -0.942773 -1.805622 13 17 0 3.441510 2.039582 -0.148226 14 17 0 3.647902 -0.909718 1.600599 15 17 0 -3.459988 2.009467 -0.038138 16 17 0 -3.444281 -0.955404 -1.732643 17 17 0 -3.575520 -0.963598 1.682212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.055755 0.000000 3 O 3.218097 1.162344 0.000000 4 C 2.056787 2.894364 3.804001 0.000000 5 O 3.212972 3.786578 4.512319 1.156310 0.000000 6 C 2.057048 2.896900 3.804895 4.113663 5.269639 7 O 3.226317 3.804183 4.527385 5.282793 6.438623 8 C 2.056312 4.111926 5.274252 2.916354 3.835551 9 O 3.226380 5.281998 6.444320 3.830013 4.573340 10 P 2.443386 3.224115 4.080052 3.192502 4.034771 11 P 2.444077 3.236923 4.093327 3.196493 4.040270 12 Cl 3.998499 4.975362 5.783110 3.631038 3.921118 13 Cl 4.001715 4.998891 5.812419 5.219713 6.109510 14 Cl 4.063942 3.633753 3.880481 4.550645 5.167804 15 Cl 4.009208 4.982667 5.789971 5.225196 6.113225 16 Cl 3.994517 4.966635 5.775242 3.624660 3.913086 17 Cl 4.054956 3.601774 3.842601 4.525984 5.136883 6 7 8 9 10 6 C 0.000000 7 O 1.169334 0.000000 8 C 2.925300 3.853757 0.000000 9 O 3.851994 4.606841 1.170127 0.000000 10 P 3.185654 4.039779 3.136638 3.982896 0.000000 11 P 3.203289 4.055868 3.175728 4.018859 4.886087 12 Cl 5.236736 6.139739 3.984365 4.413702 6.215510 13 Cl 3.662763 3.964129 3.968183 4.397328 6.219135 14 Cl 4.555458 5.181237 5.340627 6.249593 6.354797 15 Cl 3.645698 3.942933 3.946225 4.378072 2.240510 16 Cl 5.217491 6.120619 3.929948 4.354340 2.243338 17 Cl 4.542591 5.173842 5.303786 6.215071 2.240413 11 12 13 14 15 11 P 0.000000 12 Cl 2.242781 0.000000 13 Cl 2.241284 3.411985 0.000000 14 Cl 2.239388 3.413593 3.435018 0.000000 15 Cl 6.230323 7.697949 6.902442 7.856794 0.000000 16 Cl 6.210694 6.870816 7.674271 7.836558 3.414974 17 Cl 6.343914 7.822314 7.849095 7.224084 3.436869 16 17 16 Cl 0.000000 17 Cl 3.417385 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 0.002520 0.053743 -0.025011 2 6 0 -0.005846 2.001588 -0.682244 3 8 0 -0.008618 3.102317 -1.055650 4 6 0 -0.000079 0.729514 1.917590 5 8 0 -0.002205 1.129460 3.002528 6 6 0 -0.008332 -0.588817 -1.979096 7 8 0 -0.009945 -0.940027 -3.094440 8 6 0 -0.022142 -1.891953 0.639878 9 8 0 -0.026203 -2.995730 1.028279 10 15 0 -2.440171 -0.001615 -0.006851 11 15 0 2.445916 -0.000813 -0.006286 12 17 0 3.441306 -0.427945 1.957593 13 17 0 3.447164 -1.566789 -1.258716 14 17 0 3.621964 1.803648 -0.619221 15 17 0 -3.455224 -1.544899 -1.274853 16 17 0 -3.429492 -0.443386 1.957493 17 17 0 -3.602063 1.821082 -0.596118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2997418 0.1336810 0.1334573 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 998.1822858679 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= 12262. 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.575230165 A.U. after 18 cycles Convg = 0.9893D-08 -V/T = 2.2187 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12262. 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 -0.003834411 0.002329226 0.000037082 2 6 0.001338546 0.009140838 -0.015784464 3 8 -0.000214531 -0.010078672 0.017462226 4 6 0.000795955 0.027137193 0.015031975 5 8 -0.000301565 -0.029354258 -0.016062108 6 6 0.001337753 -0.005112801 -0.003263796 7 8 -0.000352048 0.006122760 0.003739473 8 6 0.002752209 -0.003004478 0.004614394 9 8 -0.000905248 0.003581588 -0.005752596 10 15 0.000697239 -0.001302377 -0.000219930 11 15 -0.000990415 -0.000226484 -0.000840573 12 17 0.000175269 0.000079093 -0.000094610 13 17 0.000254120 -0.000232278 0.000393966 14 17 0.000297701 0.000380549 0.000322491 15 17 -0.000236380 -0.000251513 0.000285756 16 17 -0.000289698 0.000276243 0.000019871 17 17 -0.000524495 0.000515372 0.000110844 ------------------------------------------------------------------- Cartesian Forces: Max 0.029354258 RMS 0.007700661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033461719 RMS 0.004547947 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 6 ITU= 0 0 -1 -1 -1 1 -1 -1 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99703. Iteration 1 RMS(Cart)= 0.02213885 RMS(Int)= 0.00016261 Iteration 2 RMS(Cart)= 0.00018208 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88481 0.00193 0.00811 0.00000 0.00811 3.89293 R2 3.88676 0.00244 0.00684 0.00000 0.00684 3.89360 R3 3.88726 0.00111 0.00661 0.00000 0.00661 3.89387 R4 3.88587 0.00123 0.00695 0.00000 0.00695 3.89282 R5 4.61733 0.00035 0.00299 0.00000 0.00299 4.62032 R6 4.61864 -0.00026 0.00150 0.00000 0.00150 4.62014 R7 2.19651 0.02016 0.01852 0.00000 0.01852 2.21503 R8 2.18511 0.03346 0.03089 0.00000 0.03089 2.21600 R9 2.20972 0.00717 0.00618 0.00000 0.00618 2.21590 R10 2.21122 0.00678 0.00607 0.00000 0.00607 2.21728 R11 4.23395 -0.00012 0.00177 0.00000 0.00177 4.23572 R12 4.23929 -0.00001 -0.00372 0.00000 -0.00372 4.23557 R13 4.23377 0.00012 0.00045 0.00000 0.00045 4.23422 R14 4.23824 0.00012 -0.00264 0.00000 -0.00264 4.23560 R15 4.23541 -0.00011 0.00024 0.00000 0.00024 4.23566 R16 4.23183 0.00024 0.00245 0.00000 0.00245 4.23428 A1 1.56144 -0.00002 0.00177 0.00000 0.00177 1.56321 A2 1.56305 0.00004 -0.00055 0.00000 -0.00055 1.56250 A3 1.59057 0.00143 0.00166 0.00000 0.00166 1.59223 A4 1.59847 -0.00197 -0.00495 0.00000 -0.00495 1.59351 A5 1.57627 0.00010 0.00224 0.00000 0.00224 1.57851 A6 1.56996 0.00051 -0.00092 0.00000 -0.00092 1.56903 A7 1.57216 -0.00110 -0.00145 0.00000 -0.00145 1.57070 A8 1.58232 -0.00005 -0.00336 0.00000 -0.00336 1.57897 A9 1.56551 0.00181 0.00741 0.00000 0.00741 1.57292 A10 1.57638 -0.00123 -0.00515 0.00000 -0.00515 1.57123 A11 1.53496 0.00304 0.01448 0.00000 0.01448 1.54943 A12 1.55919 -0.00249 -0.01118 0.00000 -0.01118 1.54801 A13 2.05366 0.00027 -0.00337 0.00000 -0.00337 2.05029 A14 2.03963 0.00057 0.00571 0.00000 0.00571 2.04535 A15 2.09217 0.00110 0.00776 0.00000 0.00777 2.09993 A16 1.73161 -0.00060 -0.00222 0.00000 -0.00222 1.72939 A17 1.74831 -0.00114 -0.01233 0.00000 -0.01233 1.73598 A18 1.73332 -0.00071 0.00186 0.00000 0.00186 1.73518 A19 2.04278 0.00027 0.00293 0.00000 0.00293 2.04571 A20 2.04645 0.00057 0.00324 0.00000 0.00324 2.04969 A21 2.10010 0.00026 -0.00007 0.00000 -0.00007 2.10003 A22 1.72944 -0.00045 -0.00012 0.00000 -0.00012 1.72932 A23 1.73154 -0.00010 0.00392 0.00000 0.00392 1.73546 A24 1.74715 -0.00083 -0.01123 0.00000 -0.01123 1.73592 A25 3.13991 0.00091 0.00091 0.00000 0.00091 3.14082 A26 3.14246 0.00032 -0.00073 0.00000 -0.00073 3.14173 A27 3.14572 -0.00081 -0.00448 0.00000 -0.00448 3.14124 A28 3.15008 -0.00176 -0.00888 0.00000 -0.00888 3.14121 A29 3.13943 0.00009 0.00171 0.00000 0.00171 3.14114 A30 3.11753 0.00035 0.00701 0.00000 0.00701 3.12454 A31 3.12519 -0.00007 -0.00145 0.00000 -0.00145 3.12374 A32 3.15332 -0.00055 -0.01184 0.00000 -0.01184 3.14148 D1 2.11796 -0.00010 -0.02540 0.00000 -0.02540 2.09256 D2 -2.10718 -0.00021 -0.02649 0.00000 -0.02649 -2.13368 D3 -0.01267 0.00029 -0.01094 0.00000 -0.01094 -0.02361 D4 -2.60381 -0.00010 -0.02365 0.00000 -0.02365 -2.62746 D5 -0.54577 -0.00022 -0.02474 0.00000 -0.02474 -0.57051 D6 1.54874 0.00028 -0.00919 0.00000 -0.00919 1.53955 D7 0.55502 -0.00016 -0.02500 0.00000 -0.02500 0.53002 D8 2.61306 -0.00028 -0.02609 0.00000 -0.02609 2.58697 D9 -1.57561 0.00023 -0.01054 0.00000 -0.01054 -1.58616 D10 -1.02750 -0.00003 -0.02140 0.00000 -0.02140 -1.04890 D11 1.03054 -0.00015 -0.02250 0.00000 -0.02250 1.00804 D12 3.12505 0.00036 -0.00695 0.00000 -0.00695 3.11811 D13 -2.04434 -0.00020 0.00085 0.00000 0.00085 -2.04349 D14 -0.01320 0.00007 0.00716 0.00000 0.00716 -0.00604 D15 2.12625 -0.00020 -0.00577 0.00000 -0.00577 2.12048 D16 -0.00687 -0.00011 0.00113 0.00000 0.00113 -0.00574 D17 2.02427 0.00016 0.00744 0.00000 0.00744 2.03171 D18 -2.11947 -0.00011 -0.00549 0.00000 -0.00549 -2.12496 D19 2.09764 0.00005 0.01483 0.00000 0.01483 2.11246 D20 -2.15440 0.00032 0.02113 0.00000 0.02113 -2.13327 D21 -0.01496 0.00004 0.00820 0.00000 0.00820 -0.00676 D22 2.10019 0.00011 0.02770 0.00000 0.02770 2.12789 D23 -2.13143 0.00018 0.03278 0.00000 0.03278 -2.09865 D24 -0.00208 -0.00026 0.01902 0.00000 0.01902 0.01694 D25 0.53872 0.00016 0.02596 0.00000 0.02596 0.56468 D26 2.59028 0.00023 0.03105 0.00000 0.03105 2.62134 D27 -1.56355 -0.00021 0.01729 0.00000 0.01729 -1.54626 D28 -2.61980 0.00010 0.02700 0.00000 0.02700 -2.59279 D29 -0.56823 0.00017 0.03209 0.00000 0.03209 -0.53614 D30 1.56112 -0.00026 0.01833 0.00000 0.01833 1.57945 D31 -1.03754 0.00005 0.02370 0.00000 0.02370 -1.01383 D32 1.01403 0.00012 0.02879 0.00000 0.02879 1.04282 D33 -3.13980 -0.00031 0.01503 0.00000 0.01503 -3.12478 Item Value Threshold Converged? Maximum Force 0.033462 0.000450 NO RMS Force 0.004548 0.000300 NO Maximum Displacement 0.082712 0.001800 NO RMS Displacement 0.022154 0.001200 NO Predicted change in Energy=-6.408244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000598 -0.005227 0.037365 2 6 0 0.027849 -1.017029 1.831608 3 8 0 0.044263 -1.592381 2.852699 4 6 0 -0.004535 -1.807595 -0.960989 5 8 0 -0.007154 -2.840717 -1.515765 6 6 0 0.006205 1.781176 1.064295 7 8 0 0.008943 2.789712 1.662502 8 6 0 -0.026500 1.006777 -1.756701 9 8 0 -0.042388 1.583283 -2.778516 10 15 0 -2.444287 0.006051 0.020685 11 15 0 2.443881 0.031852 -0.042597 12 17 0 3.425410 -0.908981 -1.824517 13 17 0 3.444954 2.036335 -0.104456 14 17 0 3.643810 -0.928945 1.587649 15 17 0 -3.469004 1.999411 -0.002867 16 17 0 -3.460812 -0.935365 -1.741172 17 17 0 -3.591209 -0.978281 1.674826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060047 0.000000 3 O 3.232193 1.172146 0.000000 4 C 2.060405 2.902522 3.820067 0.000000 5 O 3.232998 3.812081 4.543618 1.172657 0.000000 6 C 2.060546 2.901584 3.818471 4.120821 5.293277 7 O 3.233082 3.810542 4.540985 5.293214 6.465552 8 C 2.059990 4.120037 5.292182 2.924779 3.855079 9 O 3.233326 5.293373 6.465518 3.847453 4.600821 10 P 2.444967 3.230725 4.094894 3.194587 4.050232 11 P 2.444872 3.232646 4.096222 3.197146 4.053325 12 Cl 4.001588 4.992228 5.811672 3.649343 3.950877 13 Cl 4.006454 4.974735 5.785935 5.235305 6.139583 14 Cl 4.065665 3.625252 3.872627 4.536298 5.159030 15 Cl 4.007285 4.969124 5.779123 5.235823 6.140041 16 Cl 4.001213 4.994215 5.815571 3.649017 3.950813 17 Cl 4.065610 3.622659 3.870549 4.527638 5.147231 6 7 8 9 10 6 C 0.000000 7 O 1.172606 0.000000 8 C 2.925539 3.856302 0.000000 9 O 3.848209 4.602255 1.173336 0.000000 10 P 3.200796 4.057421 3.163265 4.011522 0.000000 11 P 3.198063 4.054883 3.160920 4.009205 4.888645 12 Cl 5.222369 6.124693 3.948469 4.375741 6.220562 13 Cl 3.640890 3.936482 3.980062 4.417851 6.230640 14 Cl 4.566270 5.200602 5.329434 6.242014 6.355668 15 Cl 3.641914 3.936261 3.988996 4.429344 2.241447 16 Cl 5.222111 6.123757 3.945460 4.370960 2.241368 17 Cl 4.574793 5.211431 5.331321 6.244037 2.240652 11 12 13 14 15 11 P 0.000000 12 Cl 2.241384 0.000000 13 Cl 2.241412 3.410846 0.000000 14 Cl 2.240683 3.419207 3.419890 0.000000 15 Cl 6.231780 7.701305 6.914804 7.854752 0.000000 16 Cl 6.219812 6.886776 7.694118 7.845811 3.410965 17 Cl 6.355487 7.841118 7.858838 7.235712 3.419976 16 17 16 Cl 0.000000 17 Cl 3.418756 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 -0.000031 0.055687 0.002805 2 6 0 0.001560 2.115717 -0.005725 3 8 0 0.001558 3.287854 -0.010177 4 6 0 0.002137 0.062792 -2.057587 5 8 0 0.003283 0.082130 -3.230084 6 6 0 -0.002215 0.081320 2.063190 7 8 0 -0.002781 0.111885 3.235397 8 6 0 -0.001775 -2.004283 0.011596 9 8 0 -0.002314 -3.177608 0.016704 10 15 0 2.444332 0.001383 0.000882 11 15 0 -2.444312 0.002028 -0.000176 12 17 0 -3.443624 -1.081125 -1.688950 13 17 0 -3.457175 -1.015219 1.721233 14 17 0 -3.617690 1.910448 -0.042388 15 17 0 3.457618 -1.005375 1.728243 16 17 0 3.443140 -1.091959 -1.681592 17 17 0 3.618013 1.909264 -0.053719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991868 0.1332110 0.1331031 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 995.9704329936 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576045997 A.U. after 18 cycles Convg = 0.4715D-08 -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 0.000009447 0.000010757 0.000032820 2 6 0.000093779 0.000056477 -0.000111879 3 8 -0.000030886 -0.000036588 0.000084766 4 6 0.000043798 0.000070426 0.000012422 5 8 -0.000003989 -0.000074354 -0.000016094 6 6 -0.000098294 -0.000047091 -0.000054145 7 8 0.000030120 0.000034255 0.000030970 8 6 -0.000076101 0.000027567 -0.000016458 9 8 0.000019579 -0.000001906 0.000016260 10 15 0.000022719 0.000049796 0.000042834 11 15 -0.000015066 -0.000077847 0.000065089 12 17 0.000015609 -0.000031057 -0.000019491 13 17 -0.000007969 0.000009225 0.000016596 14 17 -0.000001949 0.000023302 -0.000038146 15 17 0.000008315 -0.000000280 0.000013858 16 17 -0.000011169 -0.000031245 -0.000027929 17 17 0.000002058 0.000018565 -0.000031474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111879 RMS 0.000043447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000111977 RMS 0.000037749 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 Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 -1 -1 -1 1 -1 -1 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.93505 0.00000 0.00067 0.00235 0.00959 Eigenvalues --- 0.02721 0.03109 0.03537 0.03847 0.04673 Eigenvalues --- 0.04681 0.04707 0.05053 0.05951 0.06145 Eigenvalues --- 0.07316 0.09699 0.10542 0.10938 0.11779 Eigenvalues --- 0.12571 0.14845 0.15349 0.15526 0.15679 Eigenvalues --- 0.16277 0.16945 0.17010 0.17038 0.17058 Eigenvalues --- 0.17619 0.19963 0.20284 0.22157 0.23936 Eigenvalues --- 0.24945 0.24979 0.25003 0.25365 0.28887 Eigenvalues --- 0.30193 1.07732 1.15423 1.19386 1.19523 RFO step: Lambda=-9.35051288D-01 EMin=-9.35051194D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 3.67D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 3.82D-06. Quartic linear search produced a step of -0.00413. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05342092 RMS(Int)= 0.00056494 Iteration 2 RMS(Cart)= 0.00076829 RMS(Int)= 0.00030199 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00030199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89293 -0.00003 0.00000 -0.01441 -0.01441 3.87851 R2 3.89360 0.00001 0.00000 0.00359 0.00359 3.89719 R3 3.89387 -0.00002 0.00000 -0.00922 -0.00922 3.88465 R4 3.89282 0.00001 0.00000 0.00645 0.00645 3.89927 R5 4.62032 -0.00002 0.00000 -0.00044 -0.00044 4.61987 R6 4.62014 -0.00001 0.00000 0.00296 0.00296 4.62310 R7 2.21503 0.00009 0.00000 0.01410 0.01410 2.22914 R8 2.21600 0.00007 0.00000 -0.00070 -0.00070 2.21530 R9 2.21590 0.00005 0.00000 0.01109 0.01109 2.22700 R10 2.21728 -0.00002 0.00000 -0.00810 -0.00810 2.20918 R11 4.23572 0.00000 0.00000 -0.00460 -0.00460 4.23113 R12 4.23557 0.00004 0.00000 0.01868 0.01868 4.25425 R13 4.23422 -0.00003 0.00000 -0.01082 -0.01082 4.22340 R14 4.23560 0.00004 0.00000 0.01847 0.01847 4.25408 R15 4.23566 0.00000 0.00000 -0.00403 -0.00403 4.23162 R16 4.23428 -0.00004 0.00000 -0.01137 -0.01137 4.22291 A1 1.56321 0.00000 0.00000 -0.00429 -0.00493 1.55828 A2 1.56250 0.00000 0.00000 -0.00678 -0.00585 1.55664 A3 1.59223 0.00008 0.00000 0.02564 0.02557 1.61780 A4 1.59351 -0.00009 0.00000 -0.04352 -0.04350 1.55001 A5 1.57851 0.00002 0.00000 0.01027 0.01079 1.58931 A6 1.56903 0.00006 0.00000 0.01385 0.01386 1.58290 A7 1.57070 -0.00009 0.00000 -0.04294 -0.04291 1.52780 A8 1.57897 -0.00002 0.00000 0.00080 0.00005 1.57902 A9 1.57292 -0.00009 0.00000 -0.02334 -0.02345 1.54946 A10 1.57123 0.00011 0.00000 0.05264 0.05250 1.62373 A11 1.54943 -0.00008 0.00000 -0.01997 -0.01982 1.52962 A12 1.54801 0.00010 0.00000 0.03787 0.03794 1.58595 A13 2.05029 -0.00002 0.00000 -0.00329 -0.00330 2.04698 A14 2.04535 -0.00002 0.00000 -0.01722 -0.01716 2.02819 A15 2.09993 0.00005 0.00000 0.02184 0.02186 2.12179 A16 1.72939 0.00003 0.00000 0.01164 0.01165 1.74104 A17 1.73598 -0.00002 0.00000 -0.01123 -0.01126 1.72471 A18 1.73518 -0.00001 0.00000 -0.00225 -0.00218 1.73300 A19 2.04571 0.00000 0.00000 -0.01285 -0.01281 2.03290 A20 2.04969 -0.00004 0.00000 -0.00689 -0.00691 2.04279 A21 2.10003 0.00006 0.00000 0.02335 0.02339 2.12342 A22 1.72932 0.00003 0.00000 0.01044 0.01044 1.73976 A23 1.73546 -0.00003 0.00000 -0.00415 -0.00410 1.73137 A24 1.73592 -0.00002 0.00000 -0.01107 -0.01107 1.72485 A25 3.14082 0.00007 0.00000 0.01976 0.01976 3.16058 A26 3.14173 0.00001 0.00000 -0.00304 -0.00304 3.13869 A27 3.14124 0.00007 0.00000 0.01222 0.01222 3.15346 A28 3.14121 0.00004 0.00000 -0.00692 -0.00692 3.13428 A29 3.14114 -0.00002 0.00000 -0.00413 -0.00413 3.13701 A30 3.12454 -0.00003 0.00000 -0.00329 -0.00329 3.12125 A31 3.12374 -0.00002 0.00000 -0.00179 -0.00179 3.12195 A32 3.14148 -0.00001 0.00000 -0.00529 -0.00529 3.13619 D1 2.09256 -0.00001 0.00000 -0.00302 -0.00288 2.08969 D2 -2.13368 -0.00001 0.00000 -0.00416 -0.00387 -2.13755 D3 -0.02361 0.00000 0.00000 -0.00385 -0.00364 -0.02726 D4 -2.62746 -0.00001 0.00000 -0.00706 -0.00721 -2.63467 D5 -0.57051 0.00000 0.00000 -0.00820 -0.00821 -0.57872 D6 1.53955 0.00000 0.00000 -0.00789 -0.00798 1.53158 D7 0.53002 0.00000 0.00000 0.00421 0.00404 0.53406 D8 2.58697 0.00000 0.00000 0.00307 0.00304 2.59001 D9 -1.58616 0.00000 0.00000 0.00338 0.00328 -1.58288 D10 -1.04890 0.00001 0.00000 0.00296 0.00306 -1.04584 D11 1.00804 0.00001 0.00000 0.00181 0.00206 1.01011 D12 3.11811 0.00001 0.00000 0.00212 0.00230 3.12040 D13 -2.04349 -0.00001 0.00000 -0.00630 -0.00621 -2.04970 D14 -0.00604 0.00000 0.00000 -0.00020 -0.00026 -0.00630 D15 2.12048 0.00000 0.00000 0.00738 0.00746 2.12793 D16 -0.00574 0.00000 0.00000 0.00085 0.00074 -0.00500 D17 2.03171 0.00001 0.00000 0.00695 0.00670 2.03841 D18 -2.12496 0.00001 0.00000 0.01453 0.01441 -2.11055 D19 2.11246 -0.00001 0.00000 -0.01584 -0.01588 2.09658 D20 -2.13327 0.00000 0.00000 -0.00974 -0.00993 -2.14320 D21 -0.00676 0.00000 0.00000 -0.00217 -0.00221 -0.00897 D22 2.12789 0.00000 0.00000 0.00498 0.00566 2.13355 D23 -2.09865 0.00001 0.00000 0.00283 0.00363 -2.09501 D24 0.01694 0.00000 0.00000 0.00173 0.00244 0.01939 D25 0.56468 0.00001 0.00000 0.01023 0.00971 0.57439 D26 2.62134 0.00001 0.00000 0.00808 0.00768 2.62902 D27 -1.54626 0.00000 0.00000 0.00698 0.00649 -1.53977 D28 -2.59279 0.00000 0.00000 -0.00062 -0.00132 -2.59412 D29 -0.53614 0.00001 0.00000 -0.00277 -0.00335 -0.53949 D30 1.57945 0.00000 0.00000 -0.00386 -0.00454 1.57491 D31 -1.01383 -0.00001 0.00000 -0.00101 -0.00045 -1.01428 D32 1.04282 -0.00001 0.00000 -0.00316 -0.00248 1.04034 D33 -3.12478 -0.00002 0.00000 -0.00425 -0.00367 -3.12844 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.154244 0.001800 NO RMS Displacement 0.053389 0.001200 NO Predicted change in Energy=-7.326302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.001790 0.019460 0.038380 2 6 0 0.085373 -0.983951 1.826845 3 8 0 0.111131 -1.556903 2.857642 4 6 0 0.038819 -1.790599 -0.949251 5 8 0 0.063526 -2.828213 -1.494232 6 6 0 -0.054437 1.795995 1.071108 7 8 0 -0.072679 2.805641 1.678633 8 6 0 -0.070303 1.039411 -1.753863 9 8 0 -0.119708 1.621368 -2.766562 10 15 0 -2.442851 0.014323 0.017919 11 15 0 2.446962 -0.010611 -0.034423 12 17 0 3.385561 -0.984261 -1.834079 13 17 0 3.488246 1.970987 -0.092415 14 17 0 3.656400 -0.986627 1.571310 15 17 0 -3.473223 2.002031 -0.005304 16 17 0 -3.420082 -0.942782 -1.770126 17 17 0 -3.624500 -0.965189 1.642468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.052420 0.000000 3 O 3.231890 1.179609 0.000000 4 C 2.062305 2.891290 3.814745 0.000000 5 O 3.234494 3.798859 4.534016 1.172287 0.000000 6 C 2.055667 2.884231 3.802767 4.117549 5.289441 7 O 3.234004 3.795782 4.522791 5.295624 6.467297 8 C 2.063403 4.115787 5.295256 2.944192 3.878638 9 O 3.232425 5.284803 6.464237 3.869014 4.631541 10 P 2.444732 3.265070 4.129842 3.217429 4.080262 11 P 2.446440 3.160508 4.026309 3.131201 3.968714 12 Cl 3.995430 4.928854 5.749961 3.554403 3.814652 13 Cl 3.997617 4.898446 5.705589 5.175157 6.060208 14 Cl 4.088797 3.580159 3.814288 4.481795 5.069293 15 Cl 4.001027 4.993643 5.806037 5.254477 6.169016 16 Cl 3.988210 5.022759 5.853447 3.654672 3.970705 17 Cl 4.085659 3.714499 3.972620 4.562698 5.187608 6 7 8 9 10 6 C 0.000000 7 O 1.178475 0.000000 8 C 2.924574 3.860260 0.000000 9 O 3.842196 4.600486 1.169049 0.000000 10 P 3.160393 4.020839 3.133529 3.966475 0.000000 11 P 3.277654 4.149027 3.224227 4.088488 4.890156 12 Cl 5.291835 6.217871 4.005580 4.466065 6.196568 13 Cl 3.732963 4.063674 4.036275 4.504513 6.246489 14 Cl 4.665136 5.319666 5.389798 6.314885 6.373051 15 Cl 3.590156 3.878806 3.945119 4.360678 2.239015 16 Cl 5.186626 6.095058 3.892349 4.296536 2.251252 17 Cl 4.549279 5.180338 5.309030 6.197854 2.234926 11 12 13 14 15 11 P 0.000000 12 Cl 2.251161 0.000000 13 Cl 2.239278 3.431826 0.000000 14 Cl 2.234665 3.416144 3.397608 0.000000 15 Cl 6.253012 7.700992 6.962084 7.889823 0.000000 16 Cl 6.189008 6.806070 7.683084 7.825837 3.433562 17 Cl 6.370701 7.824812 7.888099 7.281279 3.397415 16 17 16 Cl 0.000000 17 Cl 3.418784 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 -0.000371 -0.041830 0.034414 2 6 0 -0.082319 -0.582667 2.012596 3 8 0 -0.107064 -0.897860 3.149047 4 6 0 -0.070532 1.940117 0.600158 5 8 0 -0.114050 3.061355 0.939551 6 6 0 0.088914 -2.031219 -0.475608 7 8 0 0.126122 -3.176502 -0.750831 8 6 0 0.070281 0.489692 -1.958104 9 8 0 0.118949 0.786145 -3.087892 10 15 0 2.443708 0.014619 0.031910 11 15 0 -2.446259 -0.007780 -0.004854 12 17 0 -3.413417 1.933596 -0.607673 13 17 0 -3.460882 -1.395466 -1.439857 14 17 0 -3.655106 -0.457663 1.819981 15 17 0 3.500854 -1.369237 -1.375419 16 17 0 3.392457 1.966183 -0.567599 17 17 0 3.625751 -0.408377 1.880895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2995628 0.1332010 0.1328442 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 995.8972968721 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.575035352 A.U. after 18 cycles Convg = 0.8684D-08 -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 0.000014404 -0.004687288 0.001471380 2 6 -0.004095506 -0.006632781 0.012622322 3 8 0.000755310 0.006238000 -0.011350725 4 6 -0.001396596 0.000652802 -0.000871528 5 8 -0.000282112 -0.000396197 0.000107785 6 6 0.004057219 0.010363557 0.005056034 7 8 -0.000706929 -0.009219588 -0.005265767 8 6 0.001231253 -0.003540676 0.006306499 9 8 0.000032547 0.003683087 -0.006480410 10 15 -0.000441836 -0.001669190 -0.001559695 11 15 0.000656230 0.003571939 -0.002812607 12 17 -0.000293833 0.001064046 0.001422348 13 17 0.000552942 0.000703875 -0.000572734 14 17 -0.000473824 -0.000942083 0.000564925 15 17 -0.000420066 0.000520544 -0.000763547 16 17 0.000387185 0.001113434 0.001365309 17 17 0.000423609 -0.000823480 0.000760410 ------------------------------------------------------------------- Cartesian Forces: Max 0.012622322 RMS 0.004024463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012932269 RMS 0.002666097 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 -1 -1 -1 1 -1 -1 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98050. Iteration 1 RMS(Cart)= 0.05222558 RMS(Int)= 0.00045790 Iteration 2 RMS(Cart)= 0.00074768 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87851 0.00117 0.01413 0.00000 0.01413 3.89264 R2 3.89719 0.00011 -0.00352 0.00000 -0.00352 3.89367 R3 3.88465 0.00079 0.00904 0.00000 0.00904 3.89369 R4 3.89927 0.00018 -0.00633 0.00000 -0.00633 3.89294 R5 4.61987 0.00006 0.00044 0.00000 0.00044 4.62031 R6 4.62310 0.00043 -0.00291 0.00000 -0.00291 4.62020 R7 2.22914 -0.01293 -0.01383 0.00000 -0.01383 2.21531 R8 2.21530 0.00029 0.00069 0.00000 0.00069 2.21599 R9 2.22700 -0.01060 -0.01088 0.00000 -0.01088 2.21612 R10 2.20918 0.00745 0.00794 0.00000 0.00794 2.21713 R11 4.23113 0.00066 0.00451 0.00000 0.00451 4.23563 R12 4.25425 -0.00173 -0.01831 0.00000 -0.01831 4.23594 R13 4.22340 0.00069 0.01061 0.00000 0.01061 4.23401 R14 4.25408 -0.00172 -0.01811 0.00000 -0.01811 4.23596 R15 4.23162 0.00090 0.00395 0.00000 0.00395 4.23558 R16 4.22291 0.00056 0.01115 0.00000 0.01115 4.23406 A1 1.55828 0.00056 0.00483 0.00000 0.00484 1.56312 A2 1.55664 -0.00006 0.00574 0.00000 0.00572 1.56237 A3 1.61780 -0.00405 -0.02507 0.00000 -0.02507 1.59273 A4 1.55001 0.00672 0.04265 0.00000 0.04265 1.59267 A5 1.58931 -0.00038 -0.01058 0.00000 -0.01059 1.57871 A6 1.58290 -0.00175 -0.01359 0.00000 -0.01359 1.56930 A7 1.52780 0.00538 0.04207 0.00000 0.04207 1.56987 A8 1.57902 -0.00016 -0.00005 0.00000 -0.00003 1.57898 A9 1.54946 0.00380 0.02300 0.00000 0.02300 1.57246 A10 1.62373 -0.00737 -0.05148 0.00000 -0.05148 1.57225 A11 1.52962 0.00148 0.01943 0.00000 0.01943 1.54904 A12 1.58595 -0.00417 -0.03720 0.00000 -0.03720 1.54874 A13 2.04698 0.00096 0.00324 0.00000 0.00324 2.05022 A14 2.02819 0.00124 0.01683 0.00000 0.01682 2.04501 A15 2.12179 -0.00275 -0.02143 0.00000 -0.02143 2.10036 A16 1.74104 -0.00110 -0.01143 0.00000 -0.01143 1.72962 A17 1.72471 0.00153 0.01104 0.00000 0.01104 1.73576 A18 1.73300 0.00027 0.00213 0.00000 0.00213 1.73513 A19 2.03290 0.00137 0.01256 0.00000 0.01256 2.04546 A20 2.04279 0.00104 0.00677 0.00000 0.00677 2.04956 A21 2.12342 -0.00276 -0.02293 0.00000 -0.02293 2.10049 A22 1.73976 -0.00113 -0.01023 0.00000 -0.01023 1.72952 A23 1.73137 0.00012 0.00402 0.00000 0.00401 1.73538 A24 1.72485 0.00148 0.01086 0.00000 0.01086 1.73570 A25 3.16058 -0.00233 -0.01938 0.00000 -0.01938 3.14120 A26 3.13869 0.00064 0.00298 0.00000 0.00298 3.14167 A27 3.15346 -0.00195 -0.01199 0.00000 -0.01199 3.14148 A28 3.13428 0.00075 0.00679 0.00000 0.00679 3.14107 A29 3.13701 0.00006 0.00405 0.00000 0.00405 3.14106 A30 3.12125 -0.00049 0.00323 0.00000 0.00323 3.12447 A31 3.12195 -0.00040 0.00176 0.00000 0.00176 3.12371 A32 3.13619 0.00007 0.00519 0.00000 0.00519 3.14138 D1 2.08969 -0.00002 0.00282 0.00000 0.00282 2.09250 D2 -2.13755 0.00028 0.00380 0.00000 0.00379 -2.13376 D3 -0.02726 -0.00065 0.00357 0.00000 0.00357 -0.02369 D4 -2.63467 0.00041 0.00707 0.00000 0.00707 -2.62759 D5 -0.57872 0.00071 0.00805 0.00000 0.00805 -0.57067 D6 1.53158 -0.00022 0.00782 0.00000 0.00782 1.53940 D7 0.53406 -0.00023 -0.00396 0.00000 -0.00396 0.53010 D8 2.59001 0.00007 -0.00298 0.00000 -0.00298 2.58703 D9 -1.58288 -0.00086 -0.00321 0.00000 -0.00321 -1.58609 D10 -1.04584 0.00012 -0.00300 0.00000 -0.00301 -1.04885 D11 1.01011 0.00042 -0.00202 0.00000 -0.00203 1.00808 D12 3.12040 -0.00051 -0.00225 0.00000 -0.00225 3.11815 D13 -2.04970 0.00086 0.00609 0.00000 0.00609 -2.04361 D14 -0.00630 0.00014 0.00026 0.00000 0.00026 -0.00604 D15 2.12793 -0.00025 -0.00731 0.00000 -0.00731 2.12062 D16 -0.00500 0.00002 -0.00073 0.00000 -0.00073 -0.00573 D17 2.03841 -0.00070 -0.00656 0.00000 -0.00656 2.03185 D18 -2.11055 -0.00109 -0.01413 0.00000 -0.01413 -2.12468 D19 2.09658 0.00124 0.01557 0.00000 0.01557 2.11215 D20 -2.14320 0.00052 0.00973 0.00000 0.00974 -2.13346 D21 -0.00897 0.00013 0.00217 0.00000 0.00217 -0.00680 D22 2.13355 -0.00056 -0.00555 0.00000 -0.00556 2.12798 D23 -2.09501 -0.00013 -0.00356 0.00000 -0.00358 -2.09859 D24 0.01939 0.00050 -0.00240 0.00000 -0.00241 0.01698 D25 0.57439 -0.00073 -0.00952 0.00000 -0.00951 0.56488 D26 2.62902 -0.00030 -0.00753 0.00000 -0.00752 2.62149 D27 -1.53977 0.00034 -0.00636 0.00000 -0.00635 -1.54612 D28 -2.59412 -0.00010 0.00130 0.00000 0.00131 -2.59280 D29 -0.53949 0.00032 0.00328 0.00000 0.00330 -0.53620 D30 1.57491 0.00096 0.00445 0.00000 0.00446 1.57937 D31 -1.01428 -0.00060 0.00044 0.00000 0.00043 -1.01385 D32 1.04034 -0.00017 0.00243 0.00000 0.00242 1.04276 D33 -3.12844 0.00046 0.00360 0.00000 0.00359 -3.12486 Item Value Threshold Converged? Maximum Force 0.012932 0.000450 NO RMS Force 0.002666 0.000300 NO Maximum Displacement 0.151232 0.001800 NO RMS Displacement 0.052347 0.001200 NO Predicted change in Energy=-5.816576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000616 -0.004745 0.037388 2 6 0 0.028970 -1.016390 1.831531 3 8 0 0.045562 -1.591705 2.852807 4 6 0 -0.003694 -1.807270 -0.960763 5 8 0 -0.005779 -2.840484 -1.515356 6 6 0 0.005017 1.781480 1.064442 7 8 0 0.007350 2.790040 1.662834 8 6 0 -0.027359 1.007417 -1.756651 9 8 0 -0.043903 1.584034 -2.778297 10 15 0 -2.444264 0.006213 0.020630 11 15 0 2.443954 0.031024 -0.042440 12 17 0 3.424653 -0.910465 -1.824710 13 17 0 3.445818 2.035068 -0.104228 14 17 0 3.644077 -0.930063 1.587331 15 17 0 -3.469093 1.999463 -0.002920 16 17 0 -3.460026 -0.935514 -1.741747 17 17 0 -3.591873 -0.978025 1.674199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059899 0.000000 3 O 3.232190 1.172291 0.000000 4 C 2.060442 2.902321 3.819976 0.000000 5 O 3.233027 3.811847 4.543449 1.172650 0.000000 6 C 2.060451 2.901220 3.818150 4.120759 5.293205 7 O 3.233101 3.810228 4.540615 5.293264 6.465590 8 C 2.060056 4.119955 5.292246 2.925143 3.855520 9 O 3.233309 5.293207 6.465498 3.847856 4.601395 10 P 2.444963 3.231403 4.095584 3.195033 4.050820 11 P 2.444903 3.231253 4.094873 3.195876 4.051694 12 Cl 4.001470 4.990990 5.810465 3.647495 3.948232 13 Cl 4.006283 4.973270 5.784399 5.234152 6.138062 14 Cl 4.066121 3.624374 3.871499 4.535252 5.157308 15 Cl 4.007163 4.969610 5.779659 5.236188 6.140609 16 Cl 4.000962 4.994792 5.816328 3.649127 3.951200 17 Cl 4.066006 3.624462 3.872552 4.528322 5.148017 6 7 8 9 10 6 C 0.000000 7 O 1.172720 0.000000 8 C 2.925541 3.856401 0.000000 9 O 3.848120 4.602252 1.173253 0.000000 10 P 3.200015 4.056715 3.162684 4.010642 0.000000 11 P 3.199640 4.056743 3.162159 4.010759 4.888688 12 Cl 5.223760 6.126554 3.949593 4.377526 6.220110 13 Cl 3.642692 3.938979 3.981146 4.419528 6.230964 14 Cl 4.568219 5.202946 5.330618 6.243444 6.356026 15 Cl 3.640909 3.935150 3.988140 4.428005 2.241400 16 Cl 5.221425 6.123204 3.944415 4.369492 2.241561 17 Cl 4.574308 5.210840 5.330898 6.243153 2.240540 11 12 13 14 15 11 P 0.000000 12 Cl 2.241575 0.000000 13 Cl 2.241371 3.411256 0.000000 14 Cl 2.240566 3.419145 3.419456 0.000000 15 Cl 6.232209 7.701320 6.915744 7.855457 0.000000 16 Cl 6.219230 6.885224 7.693926 7.845449 3.411406 17 Cl 6.355803 7.840826 7.859429 7.236630 3.419537 16 17 16 Cl 0.000000 17 Cl 3.418754 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 -0.000043 0.055517 0.002410 2 6 0 -0.000090 2.114952 -0.041317 3 8 0 -0.000573 3.286989 -0.065729 4 6 0 0.000718 0.027587 -2.057842 5 8 0 0.000995 0.027050 -3.230492 6 6 0 -0.000439 0.116621 2.061955 7 8 0 -0.000272 0.167409 3.233575 8 6 0 -0.000376 -2.004064 0.046642 9 8 0 0.000047 -3.177042 0.072027 10 15 0 2.444331 0.001889 0.000393 11 15 0 -2.444357 0.001934 -0.000035 12 17 0 -3.443041 -1.110254 -1.670463 13 17 0 -3.457255 -0.985649 1.738487 14 17 0 -3.618437 1.908774 -0.075077 15 17 0 3.458479 -0.974819 1.744359 16 17 0 3.442173 -1.120163 -1.663910 17 17 0 3.618182 1.908294 -0.087412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991914 0.1332042 0.1331043 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 995.9660965125 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576043772 A.U. after 18 cycles Convg = 0.6722D-08 -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 0.000013028 -0.000075137 0.000064278 2 6 0.000013593 -0.000066001 0.000144629 3 8 -0.000014107 0.000092580 -0.000141191 4 6 0.000018649 0.000076906 0.000007260 5 8 -0.000008711 -0.000081935 -0.000011961 6 6 -0.000014706 0.000160843 0.000033670 7 8 0.000013016 -0.000148626 -0.000073768 8 6 -0.000053795 -0.000050742 0.000102439 9 8 0.000023996 0.000064944 -0.000111375 10 15 0.000008830 0.000020947 0.000007137 11 15 -0.000007219 -0.000001349 0.000005070 12 17 0.000005723 -0.000009205 0.000013928 13 17 0.000002493 0.000022489 0.000003009 14 17 -0.000012192 -0.000002423 -0.000027500 15 17 -0.000000324 0.000009418 -0.000003329 16 17 -0.000001259 -0.000007695 0.000003676 17 17 0.000012986 -0.000005012 -0.000015972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160843 RMS 0.000057472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000168634 RMS 0.000035066 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 Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 17 18 16 ITU= 0 0 0 0 0 -1 -1 -1 1 -1 -1 -1 1 1 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.95323. Iteration 1 RMS(Cart)= 0.00099354 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89264 -0.00001 0.00027 0.00000 0.00027 3.89291 R2 3.89367 0.00001 -0.00007 0.00000 -0.00007 3.89360 R3 3.89369 -0.00001 0.00017 0.00000 0.00017 3.89386 R4 3.89294 0.00002 -0.00012 0.00000 -0.00012 3.89282 R5 4.62031 -0.00002 0.00001 0.00000 0.00001 4.62032 R6 4.62020 -0.00001 -0.00006 0.00000 -0.00006 4.62014 R7 2.21531 -0.00017 -0.00026 0.00000 -0.00026 2.21505 R8 2.21599 0.00008 0.00001 0.00000 0.00001 2.21600 R9 2.21612 -0.00017 -0.00021 0.00000 -0.00021 2.21591 R10 2.21713 0.00013 0.00015 0.00000 0.00015 2.21728 R11 4.23563 0.00001 0.00009 0.00000 0.00009 4.23572 R12 4.23594 0.00000 -0.00035 0.00000 -0.00035 4.23559 R13 4.23401 -0.00002 0.00020 0.00000 0.00020 4.23421 R14 4.23596 0.00000 -0.00034 0.00000 -0.00034 4.23562 R15 4.23558 0.00002 0.00007 0.00000 0.00007 4.23565 R16 4.23406 -0.00003 0.00021 0.00000 0.00021 4.23427 A1 1.56312 0.00001 0.00008 0.00000 0.00008 1.56320 A2 1.56237 0.00000 0.00013 0.00000 0.00013 1.56249 A3 1.59273 0.00000 -0.00048 0.00000 -0.00048 1.59226 A4 1.59267 0.00003 0.00081 0.00000 0.00081 1.59347 A5 1.57871 0.00001 -0.00019 0.00000 -0.00019 1.57852 A6 1.56930 0.00003 -0.00026 0.00000 -0.00026 1.56905 A7 1.56987 0.00001 0.00080 0.00000 0.00080 1.57067 A8 1.57898 -0.00002 -0.00001 0.00000 -0.00001 1.57897 A9 1.57246 0.00000 0.00043 0.00000 0.00043 1.57290 A10 1.57225 -0.00003 -0.00098 0.00000 -0.00098 1.57128 A11 1.54904 -0.00005 0.00037 0.00000 0.00037 1.54942 A12 1.54874 0.00001 -0.00070 0.00000 -0.00070 1.54804 A13 2.05022 0.00000 0.00006 0.00000 0.00006 2.05028 A14 2.04501 0.00000 0.00032 0.00000 0.00032 2.04533 A15 2.10036 -0.00001 -0.00041 0.00000 -0.00041 2.09995 A16 1.72962 0.00001 -0.00022 0.00000 -0.00022 1.72940 A17 1.73576 0.00002 0.00021 0.00000 0.00021 1.73597 A18 1.73513 0.00000 0.00004 0.00000 0.00004 1.73517 A19 2.04546 0.00002 0.00024 0.00000 0.00024 2.04570 A20 2.04956 -0.00002 0.00013 0.00000 0.00013 2.04969 A21 2.10049 0.00000 -0.00043 0.00000 -0.00043 2.10005 A22 1.72952 0.00001 -0.00019 0.00000 -0.00019 1.72933 A23 1.73538 -0.00003 0.00008 0.00000 0.00008 1.73546 A24 1.73570 0.00002 0.00021 0.00000 0.00021 1.73591 A25 3.14120 0.00003 -0.00037 0.00000 -0.00037 3.14084 A26 3.14167 0.00002 0.00006 0.00000 0.00006 3.14173 A27 3.14148 0.00003 -0.00023 0.00000 -0.00023 3.14125 A28 3.14107 0.00006 0.00013 0.00000 0.00013 3.14120 A29 3.14106 -0.00001 0.00008 0.00000 0.00008 3.14114 A30 3.12447 -0.00004 0.00006 0.00000 0.00006 3.12453 A31 3.12371 -0.00003 0.00003 0.00000 0.00003 3.12374 A32 3.14138 -0.00001 0.00010 0.00000 0.00010 3.14148 D1 2.09250 -0.00001 0.00006 0.00000 0.00006 2.09256 D2 -2.13376 0.00000 0.00008 0.00000 0.00008 -2.13368 D3 -0.02369 -0.00002 0.00007 0.00000 0.00007 -0.02362 D4 -2.62759 0.00000 0.00013 0.00000 0.00013 -2.62746 D5 -0.57067 0.00001 0.00015 0.00000 0.00015 -0.57052 D6 1.53940 -0.00001 0.00015 0.00000 0.00015 1.53955 D7 0.53010 -0.00001 -0.00008 0.00000 -0.00008 0.53002 D8 2.58703 0.00000 -0.00006 0.00000 -0.00006 2.58697 D9 -1.58609 -0.00002 -0.00006 0.00000 -0.00006 -1.58615 D10 -1.04885 0.00001 -0.00005 0.00000 -0.00005 -1.04890 D11 1.00808 0.00002 -0.00003 0.00000 -0.00003 1.00804 D12 3.11815 0.00000 -0.00004 0.00000 -0.00004 3.11811 D13 -2.04361 0.00000 0.00012 0.00000 0.00012 -2.04349 D14 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D15 2.12062 0.00000 -0.00014 0.00000 -0.00014 2.12048 D16 -0.00573 0.00000 -0.00002 0.00000 -0.00002 -0.00574 D17 2.03185 0.00000 -0.00013 0.00000 -0.00013 2.03172 D18 -2.12468 0.00000 -0.00027 0.00000 -0.00027 -2.12495 D19 2.11215 0.00000 0.00029 0.00000 0.00029 2.11245 D20 -2.13346 0.00000 0.00018 0.00000 0.00018 -2.13328 D21 -0.00680 0.00000 0.00004 0.00000 0.00004 -0.00676 D22 2.12798 0.00000 -0.00009 0.00000 -0.00009 2.12789 D23 -2.09859 0.00001 -0.00005 0.00000 -0.00005 -2.09864 D24 0.01698 0.00002 -0.00003 0.00000 -0.00003 0.01695 D25 0.56488 -0.00001 -0.00019 0.00000 -0.00019 0.56469 D26 2.62149 0.00000 -0.00015 0.00000 -0.00015 2.62134 D27 -1.54612 0.00001 -0.00013 0.00000 -0.00013 -1.54625 D28 -2.59280 0.00000 0.00001 0.00000 0.00001 -2.59279 D29 -0.53620 0.00001 0.00005 0.00000 0.00005 -0.53614 D30 1.57937 0.00002 0.00007 0.00000 0.00007 1.57945 D31 -1.01385 -0.00002 0.00002 0.00000 0.00002 -1.01383 D32 1.04276 -0.00001 0.00006 0.00000 0.00006 1.04282 D33 -3.12486 0.00000 0.00008 0.00000 0.00008 -3.12478 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002871 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-2.493147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000599 -0.005204 0.037366 2 6 0 0.027901 -1.017000 1.831604 3 8 0 0.044323 -1.592349 2.852704 4 6 0 -0.004495 -1.807580 -0.960978 5 8 0 -0.007090 -2.840706 -1.515746 6 6 0 0.006149 1.781190 1.064302 7 8 0 0.008869 2.789727 1.662518 8 6 0 -0.026540 1.006807 -1.756698 9 8 0 -0.042459 1.583319 -2.778506 10 15 0 -2.444285 0.006058 0.020683 11 15 0 2.443884 0.031813 -0.042589 12 17 0 3.425374 -0.909050 -1.824526 13 17 0 3.444995 2.036276 -0.104446 14 17 0 3.643823 -0.928997 1.587634 15 17 0 -3.469008 1.999413 -0.002869 16 17 0 -3.460775 -0.935372 -1.741199 17 17 0 -3.591240 -0.978269 1.674797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060040 0.000000 3 O 3.232193 1.172152 0.000000 4 C 2.060406 2.902513 3.820062 0.000000 5 O 3.232999 3.812071 4.543610 1.172657 0.000000 6 C 2.060542 2.901567 3.818456 4.120818 5.293273 7 O 3.233083 3.810528 4.540968 5.293216 6.465554 8 C 2.059993 4.120033 5.292185 2.924796 3.855099 9 O 3.233325 5.293365 6.465517 3.847472 4.600848 10 P 2.444967 3.230757 4.094927 3.194607 4.050259 11 P 2.444873 3.232581 4.096158 3.197087 4.053249 12 Cl 4.001583 4.992170 5.811616 3.649257 3.950753 13 Cl 4.006446 4.974666 5.785863 5.235251 6.139512 14 Cl 4.065686 3.625211 3.872574 4.536249 5.158950 15 Cl 4.007279 4.969147 5.779148 5.235840 6.140067 16 Cl 4.001202 4.994242 5.815606 3.649022 3.950831 17 Cl 4.065629 3.622743 3.870643 4.527670 5.147267 6 7 8 9 10 6 C 0.000000 7 O 1.172611 0.000000 8 C 2.925539 3.856306 0.000000 9 O 3.848205 4.602254 1.173332 0.000000 10 P 3.200760 4.057388 3.163238 4.011481 0.000000 11 P 3.198137 4.054970 3.160977 4.009278 4.888647 12 Cl 5.222434 6.124781 3.948521 4.375825 6.220540 13 Cl 3.640975 3.936599 3.980113 4.417929 6.230655 14 Cl 4.566362 5.200712 5.329490 6.242081 6.355685 15 Cl 3.641867 3.936209 3.988956 4.429282 2.241445 16 Cl 5.222079 6.123731 3.945411 4.370892 2.241377 17 Cl 4.574771 5.211403 5.331301 6.243995 2.240647 11 12 13 14 15 11 P 0.000000 12 Cl 2.241393 0.000000 13 Cl 2.241410 3.410866 0.000000 14 Cl 2.240678 3.419204 3.419870 0.000000 15 Cl 6.231800 7.701305 6.914848 7.854785 0.000000 16 Cl 6.219785 6.886704 7.694109 7.845794 3.410986 17 Cl 6.355501 7.841104 7.858866 7.235755 3.419955 16 17 16 Cl 0.000000 17 Cl 3.418756 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 -0.000032 0.055679 0.002789 2 6 0 0.001483 2.115695 -0.007269 3 8 0 0.001459 3.287835 -0.012587 4 6 0 0.002070 0.061263 -2.057609 5 8 0 0.003176 0.079740 -3.230119 6 6 0 -0.002132 0.082853 2.063151 7 8 0 -0.002664 0.114297 3.235340 8 6 0 -0.001709 -2.004287 0.013120 9 8 0 -0.002204 -3.177604 0.019110 10 15 0 2.444332 0.001407 0.000859 11 15 0 -2.444315 0.002024 -0.000169 12 17 0 -3.443597 -1.082397 -1.688159 13 17 0 -3.457179 -1.013941 1.721993 14 17 0 -3.617725 1.910385 -0.043808 15 17 0 3.457658 -1.004051 1.728951 16 17 0 3.443094 -1.093188 -1.680839 17 17 0 3.618021 1.909235 -0.055185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991870 0.1332107 0.1331032 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 995.9702275766 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576046003 A.U. after 11 cycles Convg = 0.6812D-08 -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 0.000009605 0.000006682 0.000034372 2 6 0.000090034 0.000050703 -0.000099834 3 8 -0.000030103 -0.000030500 0.000074131 4 6 0.000042630 0.000070749 0.000012146 5 8 -0.000004212 -0.000074715 -0.000015916 6 6 -0.000094382 -0.000037321 -0.000050041 7 8 0.000029318 0.000025692 0.000026033 8 6 -0.000075070 0.000023982 -0.000011018 9 8 0.000019792 0.000001180 0.000010343 10 15 0.000022186 0.000048383 0.000041264 11 15 -0.000014792 -0.000074317 0.000062391 12 17 0.000015146 -0.000030060 -0.000017935 13 17 -0.000007483 0.000009877 0.000015970 14 17 -0.000002408 0.000022130 -0.000037707 15 17 0.000007907 0.000000207 0.000013060 16 17 -0.000010710 -0.000030164 -0.000026452 17 17 0.000002541 0.000017491 -0.000030808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099834 RMS 0.000040854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105365 RMS 0.000035949 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 1 2 3 4 5 7 8 9 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 -1 -1 -1 1 -1 -1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00000 0.00099 0.00146 0.00311 0.01894 Eigenvalues --- 0.02464 0.03118 0.03285 0.03726 0.04679 Eigenvalues --- 0.04689 0.05163 0.05807 0.06526 0.07974 Eigenvalues --- 0.09435 0.10217 0.10926 0.11429 0.12933 Eigenvalues --- 0.13301 0.15066 0.15349 0.15495 0.15763 Eigenvalues --- 0.16057 0.16346 0.16989 0.17015 0.17038 Eigenvalues --- 0.17232 0.17808 0.20519 0.21106 0.24022 Eigenvalues --- 0.24634 0.24958 0.24993 0.25285 0.28519 Eigenvalues --- 0.29279 0.94960 1.13645 1.19416 1.19672 Eigenvalue 1 is 1.28D-08 Eigenvector: D12 D3 D6 D9 D11 1 0.24163 0.23460 0.23432 0.23230 0.22405 D10 D2 D5 D1 D4 1 0.22280 0.21703 0.21675 0.21577 0.21549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-3.69231482D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.14798 0.85202 Iteration 1 RMS(Cart)= 0.02255153 RMS(Int)= 0.00019433 Iteration 2 RMS(Cart)= 0.00020743 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89291 -0.00003 -0.00023 -0.00078 -0.00100 3.89191 R2 3.89360 0.00001 0.00006 0.00188 0.00193 3.89554 R3 3.89386 -0.00002 -0.00015 -0.00012 -0.00026 3.89360 R4 3.89282 0.00001 0.00010 0.00394 0.00404 3.89686 R5 4.62032 -0.00002 -0.00001 -0.00168 -0.00168 4.61864 R6 4.62014 -0.00001 0.00005 -0.00141 -0.00137 4.61877 R7 2.21505 0.00008 0.00022 -0.00070 -0.00048 2.21457 R8 2.21600 0.00007 -0.00001 0.00269 0.00268 2.21868 R9 2.21591 0.00004 0.00018 -0.00124 -0.00106 2.21485 R10 2.21728 -0.00001 -0.00013 0.00181 0.00168 2.21895 R11 4.23572 0.00000 -0.00007 0.00105 0.00097 4.23669 R12 4.23559 0.00004 0.00030 0.00107 0.00136 4.23695 R13 4.23421 -0.00003 -0.00017 -0.00233 -0.00250 4.23171 R14 4.23562 0.00003 0.00029 0.00189 0.00218 4.23780 R15 4.23565 0.00001 -0.00006 -0.00039 -0.00046 4.23519 R16 4.23427 -0.00004 -0.00018 -0.00130 -0.00148 4.23278 A1 1.56320 0.00000 -0.00007 -0.00308 -0.00315 1.56006 A2 1.56249 0.00000 -0.00011 -0.00371 -0.00381 1.55868 A3 1.59226 0.00008 0.00041 -0.00189 -0.00148 1.59078 A4 1.59347 -0.00009 -0.00069 -0.00074 -0.00142 1.59205 A5 1.57852 0.00002 0.00016 0.00305 0.00321 1.58174 A6 1.56905 0.00006 0.00022 -0.00519 -0.00499 1.56406 A7 1.57067 -0.00008 -0.00068 -0.00453 -0.00523 1.56544 A8 1.57897 -0.00002 0.00001 0.00373 0.00374 1.58271 A9 1.57290 -0.00008 -0.00037 0.00386 0.00350 1.57639 A10 1.57128 0.00011 0.00083 0.00612 0.00696 1.57824 A11 1.54942 -0.00008 -0.00032 0.00060 0.00028 1.54970 A12 1.54804 0.00009 0.00060 0.00203 0.00262 1.55066 A13 2.05028 -0.00002 -0.00005 0.00351 0.00345 2.05373 A14 2.04533 -0.00002 -0.00027 -0.00233 -0.00261 2.04272 A15 2.09995 0.00005 0.00035 0.00230 0.00263 2.10259 A16 1.72940 0.00003 0.00018 0.00336 0.00354 1.73295 A17 1.73597 -0.00002 -0.00018 0.00204 0.00185 1.73782 A18 1.73517 -0.00001 -0.00004 -0.00965 -0.00970 1.72547 A19 2.04570 0.00000 -0.00020 -0.00238 -0.00259 2.04311 A20 2.04969 -0.00004 -0.00011 0.00292 0.00280 2.05249 A21 2.10005 0.00006 0.00037 0.00169 0.00205 2.10210 A22 1.72933 0.00003 0.00017 0.00128 0.00145 1.73078 A23 1.73546 -0.00003 -0.00007 -0.00453 -0.00460 1.73085 A24 1.73591 -0.00002 -0.00018 0.00050 0.00031 1.73622 A25 3.14084 0.00007 0.00031 0.00529 0.00560 3.14644 A26 3.14173 0.00001 -0.00005 -0.00188 -0.00193 3.13980 A27 3.14125 0.00006 0.00019 0.01567 0.01587 3.15712 A28 3.14120 0.00004 -0.00011 0.01437 0.01426 3.15546 A29 3.14114 -0.00001 -0.00007 -0.01679 -0.01686 3.12428 A30 3.12453 -0.00003 -0.00005 -0.00667 -0.00672 3.11781 A31 3.12374 -0.00002 -0.00003 0.01554 0.01551 3.13925 A32 3.14148 -0.00001 -0.00008 0.00573 0.00565 3.14713 D1 2.09256 -0.00001 -0.00005 -0.02046 -0.02049 2.07207 D2 -2.13368 -0.00001 -0.00007 -0.01469 -0.01477 -2.14845 D3 -0.02362 0.00000 -0.00006 -0.02926 -0.02933 -0.05295 D4 -2.62746 -0.00001 -0.00011 -0.02364 -0.02374 -2.65120 D5 -0.57052 0.00000 -0.00013 -0.01788 -0.01801 -0.58853 D6 1.53955 0.00000 -0.00013 -0.03245 -0.03258 1.50697 D7 0.53002 0.00000 0.00007 -0.01683 -0.01675 0.51327 D8 2.58697 0.00000 0.00005 -0.01107 -0.01102 2.57595 D9 -1.58615 0.00000 0.00005 -0.02563 -0.02559 -1.61174 D10 -1.04890 0.00001 0.00005 -0.02048 -0.02042 -1.06932 D11 1.00804 0.00001 0.00003 -0.01472 -0.01469 0.99335 D12 3.11811 0.00001 0.00003 -0.02929 -0.02926 3.08885 D13 -2.04349 -0.00001 -0.00010 -0.00993 -0.01005 -2.05354 D14 -0.00604 0.00000 0.00000 -0.00652 -0.00653 -0.01257 D15 2.12048 0.00000 0.00012 0.00289 0.00298 2.12346 D16 -0.00574 0.00000 0.00001 -0.00303 -0.00301 -0.00875 D17 2.03172 0.00001 0.00011 0.00039 0.00051 2.03222 D18 -2.12495 0.00001 0.00023 0.00979 0.01001 -2.11493 D19 2.11245 -0.00001 -0.00025 -0.02302 -0.02326 2.08918 D20 -2.13328 0.00000 -0.00015 -0.01961 -0.01975 -2.15303 D21 -0.00676 0.00000 -0.00003 -0.01021 -0.01024 -0.01700 D22 2.12789 0.00000 0.00008 0.01163 0.01171 2.13961 D23 -2.09864 0.00001 0.00005 0.01390 0.01394 -2.08471 D24 0.01695 0.00000 0.00003 0.01918 0.01921 0.03616 D25 0.56469 0.00000 0.00016 0.01481 0.01497 0.57967 D26 2.62134 0.00001 0.00013 0.01707 0.01719 2.63854 D27 -1.54625 0.00000 0.00011 0.02236 0.02247 -1.52378 D28 -2.59279 0.00000 -0.00001 0.00806 0.00805 -2.58474 D29 -0.53614 0.00001 -0.00004 0.01033 0.01027 -0.52587 D30 1.57945 0.00000 -0.00006 0.01561 0.01555 1.59499 D31 -1.01383 -0.00001 -0.00002 0.01166 0.01165 -1.00218 D32 1.04282 -0.00001 -0.00005 0.01392 0.01388 1.05669 D33 -3.12478 -0.00002 -0.00007 0.01921 0.01915 -3.10563 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.092233 0.001800 NO RMS Displacement 0.022565 0.001200 NO Predicted change in Energy=-2.626238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000297 0.005524 0.039025 2 6 0 0.027645 -0.999505 1.836444 3 8 0 0.037903 -1.557983 2.866658 4 6 0 -0.005166 -1.804466 -0.947588 5 8 0 -0.005248 -2.845382 -1.490672 6 6 0 0.001920 1.791587 1.066269 7 8 0 0.021365 2.806353 1.652420 8 6 0 -0.030584 1.012179 -1.760449 9 8 0 -0.031515 1.581182 -2.787594 10 15 0 -2.444299 0.003692 0.020039 11 15 0 2.442291 0.029784 -0.044898 12 17 0 3.410822 -0.903918 -1.839102 13 17 0 3.459931 2.026122 -0.088226 14 17 0 3.643051 -0.961445 1.565307 15 17 0 -3.487013 1.988397 0.029114 16 17 0 -3.449095 -0.924966 -1.756188 17 17 0 -3.591686 -1.027076 1.643492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059509 0.000000 3 O 3.231335 1.171898 0.000000 4 C 2.061429 2.898253 3.822445 0.000000 5 O 3.235377 3.805003 4.543742 1.174073 0.000000 6 C 2.060402 2.895519 3.802936 4.121561 5.295232 7 O 3.232361 3.810310 4.530131 5.293430 6.466982 8 C 2.062129 4.121638 5.293443 2.931701 3.867065 9 O 3.236271 5.295769 6.467592 3.853430 4.612717 10 P 2.444077 3.227420 4.086980 3.186708 4.043321 11 P 2.444150 3.229459 4.096248 3.188945 4.043179 12 Cl 3.998772 4.996465 5.826539 3.643454 3.944645 13 Cl 4.009014 4.963806 5.769526 5.236297 6.140511 14 Cl 4.066762 3.625759 3.878977 4.509414 5.118429 15 Cl 4.011119 4.954475 5.749218 5.240516 6.147996 16 Cl 3.997851 5.000028 5.824996 3.645271 3.952035 17 Cl 4.066774 3.624575 3.866771 4.492344 5.098211 6 7 8 9 10 6 C 0.000000 7 O 1.172050 0.000000 8 C 2.932382 3.856090 0.000000 9 O 3.859747 4.606253 1.174220 0.000000 10 P 3.205488 4.074197 3.164365 4.024029 0.000000 11 P 3.208435 4.055997 3.165964 4.006112 4.887092 12 Cl 5.227575 6.119253 3.939655 4.350292 6.209880 13 Cl 3.653178 3.932219 4.001013 4.435623 6.241946 14 Cl 4.591956 5.226902 5.333989 6.238200 6.354147 15 Cl 3.645145 3.951315 4.012785 4.476621 2.241961 16 Cl 5.220673 6.130697 3.929220 4.361700 2.242098 17 Cl 4.603483 5.267770 5.331681 6.253987 2.239325 11 12 13 14 15 11 P 0.000000 12 Cl 2.242547 0.000000 13 Cl 2.241168 3.413665 0.000000 14 Cl 2.239893 3.412805 3.419542 0.000000 15 Cl 6.244862 7.709465 6.948038 7.867610 0.000000 16 Cl 6.208744 6.860450 7.695821 7.831488 3.417079 17 Cl 6.354251 7.821684 7.876940 7.235458 3.422025 16 17 16 Cl 0.000000 17 Cl 3.404201 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 0.000494 -0.023881 -0.048735 2 6 0 0.003514 -1.425521 -1.557700 3 8 0 0.010885 -2.211765 -2.426671 4 6 0 0.003943 -1.549230 1.337912 5 8 0 0.003537 -2.432224 2.111713 6 6 0 0.000404 1.468642 -1.469169 7 8 0 -0.017796 2.315862 -2.278853 8 6 0 -0.000220 1.379847 1.461869 9 8 0 -0.016946 2.175502 2.325261 10 15 0 2.443974 0.002310 -0.001521 11 15 0 -2.443114 -0.003941 -0.001254 12 17 0 -3.429665 -0.496332 1.951509 13 17 0 -3.474390 1.936193 -0.443054 14 17 0 -3.615404 -1.359188 -1.345189 15 17 0 3.473605 1.938549 -0.467596 16 17 0 3.430735 -0.470471 1.955463 17 17 0 3.620004 -1.371925 -1.321753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992513 0.1331559 0.1330719 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 995.8058490184 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576045328 A.U. after 18 cycles Convg = 0.8265D-08 -V/T = 2.2191 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 -0.001805613 -0.001754468 0.000184407 2 6 0.000016944 0.001097521 -0.000072625 3 8 0.000116494 -0.000740033 0.000316696 4 6 0.000580466 -0.001875017 -0.001473401 5 8 -0.000211899 0.002362284 0.001285638 6 6 0.001516866 -0.000187289 -0.001818556 7 8 -0.000730963 0.000607333 0.001118788 8 6 0.001275252 0.000728260 -0.001101833 9 8 -0.000645729 -0.000844192 0.001753619 10 15 -0.000465763 -0.000060835 -0.000229474 11 15 0.000285035 0.000125481 -0.000259206 12 17 -0.000143149 0.000240540 -0.000003854 13 17 -0.000001064 0.000016216 -0.000082754 14 17 -0.000125573 0.000005445 0.000239537 15 17 0.000058788 -0.000203552 -0.000106786 16 17 0.000170303 0.000376693 -0.000275702 17 17 0.000109605 0.000105612 0.000525506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362284 RMS 0.000864528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002689044 RMS 0.000572126 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 1 2 3 4 5 7 8 9 10 11 12 13 14 15 6 17 16 18 19 20 DE= 6.76D-07 DEPred=-2.63D-06 R=-2.57D-01 Trust test=-2.57D-01 RLast= 1.08D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 -1 1 -1 -1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00000 0.00081 0.00190 0.00337 0.02070 Eigenvalues --- 0.02921 0.03102 0.03704 0.04278 0.04676 Eigenvalues --- 0.04691 0.05198 0.05816 0.06612 0.09051 Eigenvalues --- 0.09459 0.10267 0.10400 0.11003 0.11544 Eigenvalues --- 0.13228 0.15125 0.15380 0.15497 0.15800 Eigenvalues --- 0.15955 0.16522 0.16992 0.17016 0.17038 Eigenvalues --- 0.17312 0.17957 0.20252 0.21198 0.24068 Eigenvalues --- 0.24722 0.24989 0.24993 0.25528 0.28799 Eigenvalues --- 0.30886 1.03355 1.09431 1.19327 1.19435 Eigenvalue 1 is 2.00D-08 Eigenvector: D12 D9 D3 D6 D10 1 0.24352 0.23610 0.23281 0.22733 0.22630 D11 D7 D8 D1 D2 1 0.22558 0.21888 0.21816 0.21560 0.21488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-5.38338301D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.02453 0.54000 0.43547 Iteration 1 RMS(Cart)= 0.01945884 RMS(Int)= 0.00014049 Iteration 2 RMS(Cart)= 0.00016400 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89191 0.00004 0.00086 -0.00088 -0.00002 3.89189 R2 3.89554 -0.00034 -0.00186 -0.00009 -0.00194 3.89359 R3 3.89360 0.00002 0.00018 -0.00055 -0.00037 3.89323 R4 3.89686 -0.00063 -0.00389 0.00016 -0.00372 3.89314 R5 4.61864 0.00013 0.00164 -0.00246 -0.00083 4.61781 R6 4.61877 0.00002 0.00136 -0.00217 -0.00081 4.61796 R7 2.21457 0.00063 0.00058 0.00027 0.00085 2.21542 R8 2.21868 -0.00269 -0.00262 0.00019 -0.00243 2.21625 R9 2.21485 0.00107 0.00112 0.00003 0.00116 2.21601 R10 2.21895 -0.00194 -0.00170 -0.00018 -0.00189 2.21707 R11 4.23669 -0.00021 -0.00099 -0.00050 -0.00149 4.23520 R12 4.23695 -0.00001 -0.00118 0.00124 0.00007 4.23702 R13 4.23171 0.00028 0.00235 -0.00090 0.00145 4.23316 R14 4.23780 -0.00016 -0.00198 0.00083 -0.00115 4.23665 R15 4.23519 0.00002 0.00041 0.00026 0.00068 4.23587 R16 4.23278 0.00010 0.00136 -0.00149 -0.00013 4.23265 A1 1.56006 0.00026 0.00304 0.00083 0.00386 1.56392 A2 1.55868 0.00013 0.00366 -0.00143 0.00223 1.56092 A3 1.59078 0.00067 0.00165 0.00296 0.00463 1.59541 A4 1.59205 -0.00008 0.00104 0.00273 0.00378 1.59583 A5 1.58174 -0.00005 -0.00305 0.00193 -0.00112 1.58062 A6 1.56406 0.00083 0.00498 -0.00088 0.00407 1.56812 A7 1.56544 -0.00015 0.00475 -0.00027 0.00446 1.56990 A8 1.58271 -0.00034 -0.00364 -0.00133 -0.00498 1.57773 A9 1.57639 0.00037 -0.00360 0.00127 -0.00232 1.57407 A10 1.57824 -0.00105 -0.00636 0.00004 -0.00631 1.57192 A11 1.54970 0.00020 -0.00043 -0.00268 -0.00314 1.54656 A12 1.55066 -0.00078 -0.00225 -0.00298 -0.00526 1.54540 A13 2.05373 0.00029 -0.00339 0.00290 -0.00048 2.05325 A14 2.04272 -0.00034 0.00241 -0.00653 -0.00414 2.03858 A15 2.10259 -0.00065 -0.00239 0.00296 0.00060 2.10318 A16 1.73295 -0.00004 -0.00336 0.00024 -0.00315 1.72980 A17 1.73782 0.00020 -0.00190 -0.00011 -0.00198 1.73584 A18 1.72547 0.00072 0.00945 0.00051 0.00996 1.73544 A19 2.04311 -0.00010 0.00242 -0.00532 -0.00291 2.04020 A20 2.05249 0.00014 -0.00279 0.00223 -0.00055 2.05194 A21 2.10210 -0.00051 -0.00181 0.00291 0.00111 2.10322 A22 1.73078 -0.00001 -0.00133 0.00103 -0.00032 1.73046 A23 1.73085 0.00036 0.00446 -0.00080 0.00366 1.73452 A24 1.73622 0.00026 -0.00040 -0.00012 -0.00049 1.73573 A25 3.14644 -0.00024 -0.00530 0.00129 -0.00401 3.14243 A26 3.13980 0.00047 0.00186 0.00148 0.00334 3.14314 A27 3.15712 -0.00165 -0.01538 0.00075 -0.01463 3.14249 A28 3.15546 -0.00143 -0.01397 0.00195 -0.01202 3.14344 A29 3.12428 0.00082 0.01641 -0.00214 0.01427 3.13855 A30 3.11781 -0.00009 0.00653 -0.00362 0.00291 3.12072 A31 3.13925 -0.00110 -0.01514 -0.00339 -0.01854 3.12072 A32 3.14713 -0.00018 -0.00555 -0.00284 -0.00840 3.13873 D1 2.07207 -0.00006 0.01997 -0.00262 0.01735 2.08942 D2 -2.14845 -0.00016 0.01437 -0.00545 0.00892 -2.13953 D3 -0.05295 -0.00002 0.02858 -0.00830 0.02027 -0.03268 D4 -2.65120 0.00021 0.02310 -0.00182 0.02129 -2.62991 D5 -0.58853 0.00011 0.01750 -0.00465 0.01285 -0.57568 D6 1.50697 0.00025 0.03171 -0.00751 0.02420 1.53117 D7 0.51327 -0.00021 0.01637 -0.00122 0.01515 0.52843 D8 2.57595 -0.00031 0.01078 -0.00406 0.00672 2.58266 D9 -1.61174 -0.00016 0.02499 -0.00691 0.01806 -1.59368 D10 -1.06932 0.00014 0.01994 0.00015 0.02009 -1.04923 D11 0.99335 0.00004 0.01435 -0.00269 0.01166 1.00501 D12 3.08885 0.00018 0.02856 -0.00554 0.02301 3.11185 D13 -2.05354 0.00027 0.00975 0.00030 0.01002 -2.04352 D14 -0.01257 0.00002 0.00637 -0.00333 0.00304 -0.00953 D15 2.12346 -0.00011 -0.00285 0.00358 0.00069 2.12416 D16 -0.00875 -0.00009 0.00295 -0.00491 -0.00196 -0.01071 D17 2.03222 -0.00034 -0.00044 -0.00854 -0.00894 2.02328 D18 -2.11493 -0.00047 -0.00965 -0.00163 -0.01128 -2.12622 D19 2.08918 0.00046 0.02257 -0.00751 0.01507 2.10425 D20 -2.15303 0.00021 0.01918 -0.01114 0.00809 -2.14494 D21 -0.01700 0.00009 0.00997 -0.00423 0.00574 -0.01125 D22 2.13961 0.00007 -0.01139 0.00047 -0.01091 2.12869 D23 -2.08471 0.00008 -0.01357 -0.00076 -0.01434 -2.09905 D24 0.03616 0.00011 -0.01873 0.00416 -0.01456 0.02160 D25 0.57967 -0.00019 -0.01452 -0.00034 -0.01487 0.56480 D26 2.63854 -0.00018 -0.01671 -0.00157 -0.01829 2.62025 D27 -1.52378 -0.00014 -0.02186 0.00334 -0.01851 -1.54230 D28 -2.58474 0.00018 -0.00786 -0.00094 -0.00881 -2.59355 D29 -0.52587 0.00019 -0.01004 -0.00217 -0.01223 -0.53810 D30 1.59499 0.00022 -0.01520 0.00274 -0.01245 1.58254 D31 -1.00218 -0.00014 -0.01138 -0.00229 -0.01367 -1.01585 D32 1.05669 -0.00013 -0.01356 -0.00352 -0.01709 1.03960 D33 -3.10563 -0.00010 -0.01872 0.00139 -0.01731 -3.12294 Item Value Threshold Converged? Maximum Force 0.002689 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.076495 0.001800 NO RMS Displacement 0.019473 0.001200 NO Predicted change in Energy=-7.654073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000398 -0.005635 0.042629 2 6 0 0.028817 -1.013675 1.838341 3 8 0 0.044021 -1.585148 2.861861 4 6 0 -0.004807 -1.809228 -0.953501 5 8 0 -0.008981 -2.844773 -1.504011 6 6 0 0.006477 1.780848 1.068736 7 8 0 0.010915 2.788271 1.668918 8 6 0 -0.027272 1.008019 -1.750692 9 8 0 -0.040860 1.587547 -2.770698 10 15 0 -2.443099 0.006826 0.019330 11 15 0 2.442258 0.032940 -0.044528 12 17 0 3.408280 -0.912388 -1.833227 13 17 0 3.446284 2.035819 -0.114138 14 17 0 3.653127 -0.929320 1.575551 15 17 0 -3.472583 1.997416 -0.004626 16 17 0 -3.442023 -0.930843 -1.755519 17 17 0 -3.600927 -0.986597 1.659624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059498 0.000000 3 O 3.231846 1.172350 0.000000 4 C 2.060400 2.903173 3.822248 0.000000 5 O 3.233093 3.811255 4.544260 1.172788 0.000000 6 C 2.060208 2.898647 3.814005 4.120463 5.292980 7 O 3.232776 3.805762 4.533322 5.292856 6.465220 8 C 2.060160 4.119654 5.291997 2.927951 3.860725 9 O 3.233379 5.292868 6.465208 3.852478 4.609878 10 P 2.443639 3.234284 4.098796 3.192134 4.046865 11 P 2.443719 3.235010 4.100834 3.194987 4.052147 12 Cl 3.994333 4.991136 5.815040 3.636950 3.939564 13 Cl 4.008272 4.979023 5.791663 5.234400 6.139282 14 Cl 4.067613 3.634803 3.887202 4.533302 5.153998 15 Cl 4.009493 4.972222 5.780831 5.236064 6.139339 16 Cl 3.992444 4.996941 5.822441 3.637203 3.938549 17 Cl 4.067739 3.634242 3.884493 4.520754 5.134538 6 7 8 9 10 6 C 0.000000 7 O 1.172663 0.000000 8 C 2.923624 3.855449 0.000000 9 O 3.844588 4.599413 1.173222 0.000000 10 P 3.201380 4.059528 3.157781 4.006705 0.000000 11 P 3.198056 4.054525 3.156003 4.001834 4.885844 12 Cl 5.219882 6.123886 3.936724 4.361776 6.206090 13 Cl 3.646433 3.942998 3.974956 4.406635 6.230527 14 Cl 4.571644 5.205277 5.325647 6.234584 6.360988 15 Cl 3.647310 3.944739 3.987206 4.426722 2.241173 16 Cl 5.217456 6.122203 3.926797 4.352102 2.242133 17 Cl 4.584896 5.224473 5.327265 6.239234 2.240093 11 12 13 14 15 11 P 0.000000 12 Cl 2.241939 0.000000 13 Cl 2.241526 3.413010 0.000000 14 Cl 2.239822 3.417602 3.419047 0.000000 15 Cl 6.232663 7.691359 6.919840 7.863745 0.000000 16 Cl 6.203316 6.850769 7.677499 7.838188 3.411929 17 Cl 6.361106 7.831634 7.870477 7.254767 3.419142 16 17 16 Cl 0.000000 17 Cl 3.419292 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 -0.000183 0.061604 -0.009318 2 6 0 -0.000756 2.118918 -0.104140 3 8 0 -0.002059 3.289897 -0.160807 4 6 0 -0.002700 0.170620 2.048195 5 8 0 -0.005608 0.251373 3.218196 6 6 0 0.002723 -0.012914 -2.068175 7 8 0 0.005092 -0.036640 -3.240596 8 6 0 0.001140 -1.996642 0.079474 9 8 0 0.004061 -3.168879 0.127443 10 15 0 -2.443063 0.001039 -0.002558 11 15 0 2.442781 0.001427 -0.000936 12 17 0 3.426532 -1.002515 1.745667 13 17 0 3.458963 -1.103276 -1.665701 14 17 0 3.627075 1.902056 -0.044097 15 17 0 -3.460849 -1.086893 -1.676887 16 17 0 -3.424197 -1.022711 1.734241 17 17 0 -3.627667 1.902149 -0.025121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991825 0.1333069 0.1332199 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 996.1465664800 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= 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576022618 A.U. after 18 cycles Convg = 0.8223D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 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 0.000064176 0.000679921 -0.000189177 2 6 -0.000036828 -0.000194958 0.000238202 3 8 0.000031869 0.000085544 -0.000202662 4 6 -0.000059702 -0.000412085 0.000045097 5 8 0.000053649 0.000289793 0.000045854 6 6 -0.000038142 -0.000075571 0.000233562 7 8 -0.000014834 0.000043196 -0.000079637 8 6 0.000076419 -0.000035590 0.000069011 9 8 -0.000070934 0.000045836 -0.000116823 10 15 -0.000159544 -0.000226208 -0.000190313 11 15 0.000167663 -0.000274558 -0.000183802 12 17 0.000127945 0.000096281 -0.000018475 13 17 -0.000093664 -0.000062698 0.000012393 14 17 0.000018285 -0.000014876 0.000172423 15 17 0.000074531 0.000008334 0.000033553 16 17 -0.000141659 0.000058152 0.000045592 17 17 0.000000772 -0.000010513 0.000085203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679921 RMS 0.000164124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000468561 RMS 0.000146032 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 1 2 3 4 5 7 8 9 10 11 12 13 14 15 6 17 16 18 19 20 21 DE= 2.27D-05 DEPred=-7.65D-05 R=-2.97D-01 Trust test=-2.97D-01 RLast= 9.12D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 1 -1 -1 -1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00153 0.00313 0.01875 0.02282 Eigenvalues --- 0.03082 0.03171 0.03722 0.04209 0.04678 Eigenvalues --- 0.04690 0.05207 0.05950 0.08239 0.09018 Eigenvalues --- 0.09353 0.09781 0.10970 0.11283 0.12855 Eigenvalues --- 0.13877 0.15313 0.15455 0.15543 0.15823 Eigenvalues --- 0.16001 0.16441 0.16991 0.17018 0.17040 Eigenvalues --- 0.17121 0.17956 0.20450 0.21273 0.23785 Eigenvalues --- 0.24733 0.24967 0.24993 0.25117 0.28692 Eigenvalues --- 0.30709 1.04330 1.08877 1.19341 1.19455 Eigenvalue 1 is 1.62D-08 Eigenvector: D12 D9 D3 D10 D11 1 0.24233 0.23533 0.22971 0.22911 0.22401 D6 D7 D8 D1 D2 1 0.22228 0.22211 0.21702 0.21649 0.21140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-5.16432301D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.05134 0.02083 0.47344 0.45440 Iteration 1 RMS(Cart)= 0.00925927 RMS(Int)= 0.00002737 Iteration 2 RMS(Cart)= 0.00003875 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89189 0.00008 0.00083 -0.00020 0.00063 3.89251 R2 3.89359 0.00006 0.00008 -0.00010 -0.00002 3.89357 R3 3.89323 0.00005 0.00052 -0.00019 0.00032 3.89355 R4 3.89314 0.00005 -0.00016 -0.00007 -0.00023 3.89291 R5 4.61781 0.00022 0.00234 -0.00028 0.00206 4.61987 R6 4.61796 0.00022 0.00207 -0.00018 0.00188 4.61984 R7 2.21542 -0.00022 -0.00025 -0.00006 -0.00030 2.21512 R8 2.21625 -0.00028 -0.00019 0.00001 -0.00018 2.21607 R9 2.21601 0.00000 -0.00002 -0.00007 -0.00009 2.21592 R10 2.21707 0.00013 0.00016 0.00004 0.00020 2.21727 R11 4.23520 -0.00003 0.00047 -0.00011 0.00036 4.23556 R12 4.23702 0.00000 -0.00117 0.00025 -0.00092 4.23610 R13 4.23316 0.00007 0.00085 -0.00008 0.00077 4.23393 R14 4.23665 0.00003 -0.00078 0.00015 -0.00063 4.23602 R15 4.23587 -0.00010 -0.00025 0.00008 -0.00017 4.23570 R16 4.23265 0.00014 0.00141 -0.00023 0.00118 4.23383 A1 1.56392 -0.00008 -0.00078 0.00037 -0.00041 1.56351 A2 1.56092 -0.00001 0.00136 -0.00021 0.00115 1.56207 A3 1.59541 -0.00026 -0.00280 0.00018 -0.00262 1.59279 A4 1.59583 -0.00031 -0.00264 -0.00057 -0.00320 1.59263 A5 1.58062 0.00003 -0.00184 0.00036 -0.00147 1.57914 A6 1.56812 -0.00001 0.00089 0.00029 0.00118 1.56930 A7 1.56990 -0.00010 0.00026 -0.00039 -0.00014 1.56976 A8 1.57773 0.00006 0.00126 -0.00052 0.00074 1.57847 A9 1.57407 -0.00007 -0.00124 -0.00020 -0.00143 1.57264 A10 1.57192 0.00017 -0.00002 0.00028 0.00026 1.57219 A11 1.54656 0.00022 0.00255 -0.00021 0.00234 1.54889 A12 1.54540 0.00035 0.00288 0.00060 0.00347 1.54888 A13 2.05325 -0.00025 -0.00277 0.00017 -0.00260 2.05065 A14 2.03858 0.00047 0.00620 -0.00004 0.00616 2.04475 A15 2.10318 -0.00013 -0.00282 -0.00026 -0.00309 2.10010 A16 1.72980 -0.00018 -0.00020 0.00007 -0.00014 1.72966 A17 1.73584 0.00021 0.00006 -0.00008 -0.00002 1.73582 A18 1.73544 -0.00014 -0.00047 0.00020 -0.00027 1.73517 A19 2.04020 0.00041 0.00505 0.00023 0.00528 2.04548 A20 2.05194 -0.00020 -0.00214 0.00001 -0.00213 2.04981 A21 2.10322 -0.00019 -0.00276 -0.00026 -0.00302 2.10020 A22 1.73046 -0.00019 -0.00095 0.00024 -0.00072 1.72974 A23 1.73452 -0.00005 0.00076 -0.00007 0.00069 1.73521 A24 1.73573 0.00021 0.00008 -0.00011 -0.00003 1.73570 A25 3.14243 -0.00008 -0.00123 0.00018 -0.00105 3.14138 A26 3.14314 -0.00012 -0.00140 -0.00015 -0.00156 3.14158 A27 3.14249 -0.00003 -0.00074 0.00006 -0.00069 3.14181 A28 3.14344 -0.00015 -0.00189 -0.00016 -0.00205 3.14140 A29 3.13855 0.00002 0.00207 -0.00015 0.00192 3.14047 A30 3.12072 0.00014 0.00344 0.00013 0.00358 3.12430 A31 3.12072 0.00017 0.00318 -0.00017 0.00301 3.12373 A32 3.13873 0.00005 0.00268 -0.00094 0.00173 3.14046 D1 2.08942 0.00003 0.00252 -0.00371 -0.00118 2.08824 D2 -2.13953 -0.00003 0.00520 -0.00350 0.00170 -2.13783 D3 -0.03268 0.00009 0.00796 -0.00349 0.00447 -0.02822 D4 -2.62991 -0.00005 0.00177 -0.00333 -0.00156 -2.63147 D5 -0.57568 -0.00011 0.00445 -0.00313 0.00132 -0.57436 D6 1.53117 0.00001 0.00720 -0.00311 0.00409 1.53525 D7 0.52843 0.00004 0.00120 -0.00350 -0.00229 0.52613 D8 2.58266 -0.00002 0.00388 -0.00329 0.00059 2.58325 D9 -1.59368 0.00010 0.00664 -0.00328 0.00335 -1.59032 D10 -1.04923 -0.00003 -0.00009 -0.00298 -0.00307 -1.05229 D11 1.00501 -0.00009 0.00259 -0.00277 -0.00019 1.00482 D12 3.11185 0.00004 0.00534 -0.00276 0.00258 3.11443 D13 -2.04352 -0.00016 -0.00024 -0.00175 -0.00199 -2.04551 D14 -0.00953 -0.00001 0.00318 -0.00105 0.00212 -0.00741 D15 2.12416 -0.00017 -0.00336 -0.00147 -0.00483 2.11932 D16 -0.01071 0.00002 0.00466 -0.00138 0.00328 -0.00744 D17 2.02328 0.00017 0.00807 -0.00069 0.00738 2.03066 D18 -2.12622 0.00001 0.00153 -0.00110 0.00043 -2.12579 D19 2.10425 0.00000 0.00716 -0.00156 0.00560 2.10986 D20 -2.14494 0.00015 0.01057 -0.00086 0.00971 -2.13523 D21 -0.01125 -0.00001 0.00403 -0.00128 0.00276 -0.00850 D22 2.12869 0.00005 -0.00047 0.00211 0.00163 2.13033 D23 -2.09905 -0.00004 0.00070 0.00264 0.00334 -2.09571 D24 0.02160 -0.00011 -0.00400 0.00223 -0.00177 0.01983 D25 0.56480 0.00014 0.00030 0.00175 0.00204 0.56684 D26 2.62025 0.00005 0.00147 0.00228 0.00375 2.62400 D27 -1.54230 -0.00002 -0.00323 0.00187 -0.00136 -1.54365 D28 -2.59355 0.00005 0.00088 0.00191 0.00279 -2.59076 D29 -0.53810 -0.00004 0.00205 0.00244 0.00449 -0.53361 D30 1.58254 -0.00011 -0.00264 0.00203 -0.00061 1.58193 D31 -1.01585 0.00011 0.00214 0.00138 0.00352 -1.01233 D32 1.03960 0.00002 0.00331 0.00191 0.00523 1.04483 D33 -3.12294 -0.00005 -0.00138 0.00150 0.00012 -3.12282 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.032573 0.001800 NO RMS Displacement 0.009267 0.001200 NO Predicted change in Energy=-9.356219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000531 -0.004821 0.037274 2 6 0 0.029009 -1.014142 1.832645 3 8 0 0.045466 -1.587649 2.854823 4 6 0 -0.003675 -1.808190 -0.959245 5 8 0 -0.005592 -2.842009 -1.512804 6 6 0 0.005191 1.782345 1.062541 7 8 0 0.008055 2.791408 1.659875 8 6 0 -0.027765 1.006505 -1.757211 9 8 0 -0.044113 1.583413 -2.778785 10 15 0 -2.444118 0.006005 0.020460 11 15 0 2.443679 0.030776 -0.042702 12 17 0 3.424192 -0.908923 -1.826058 13 17 0 3.446320 2.034598 -0.101375 14 17 0 3.643212 -0.933143 1.585663 15 17 0 -3.469923 1.998771 0.002824 16 17 0 -3.459260 -0.931034 -1.744880 17 17 0 -3.591186 -0.983832 1.671003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059830 0.000000 3 O 3.232019 1.172190 0.000000 4 C 2.060390 2.902797 3.820755 0.000000 5 O 3.233020 3.812392 4.544469 1.172696 0.000000 6 C 2.060378 2.900684 3.817166 4.120636 5.293125 7 O 3.232922 3.809527 4.539322 5.293036 6.465406 8 C 2.060038 4.119867 5.292056 2.925719 3.856331 9 O 3.233368 5.293196 6.465384 3.849068 4.603102 10 P 2.444731 3.231264 4.095287 3.194821 4.050740 11 P 2.444716 3.231009 4.094677 3.195527 4.051299 12 Cl 4.001357 4.992440 5.812668 3.648331 3.949477 13 Cl 4.006484 4.971244 5.781487 5.235019 6.139147 14 Cl 4.065515 3.623538 3.870778 4.532335 5.153450 15 Cl 4.007446 4.966731 5.775316 5.237691 6.142628 16 Cl 4.000513 4.997361 5.819925 3.650711 3.953924 17 Cl 4.065460 3.623928 3.871855 4.524157 5.142561 6 7 8 9 10 6 C 0.000000 7 O 1.172614 0.000000 8 C 2.924725 3.855339 0.000000 9 O 3.846790 4.600400 1.173330 0.000000 10 P 3.200068 4.057007 3.162258 4.010487 0.000000 11 P 3.199341 4.056122 3.162218 4.010728 4.888268 12 Cl 5.222691 6.124882 3.948368 4.375907 6.219629 13 Cl 3.641387 3.936551 3.983470 4.422128 6.231155 14 Cl 4.569762 5.205012 5.330396 6.243223 6.355112 15 Cl 3.639541 3.933246 3.991337 4.432386 2.241363 16 Cl 5.219815 6.121373 3.940731 4.365161 2.241647 17 Cl 4.577760 5.216042 5.330296 6.242842 2.240499 11 12 13 14 15 11 P 0.000000 12 Cl 2.241606 0.000000 13 Cl 2.241436 3.411647 0.000000 14 Cl 2.240445 3.418831 3.419408 0.000000 15 Cl 6.232638 7.702488 6.917121 7.854820 0.000000 16 Cl 6.218294 6.883966 7.693056 7.844593 3.411502 17 Cl 6.354983 7.839041 7.859945 7.235079 3.419569 16 17 16 Cl 0.000000 17 Cl 3.418838 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 0.000017 0.055337 0.003839 2 6 0 -0.000191 2.115147 0.012954 3 8 0 -0.000560 3.287320 0.019135 4 6 0 0.000724 0.079473 -2.056410 5 8 0 0.000862 0.108719 -3.228741 6 6 0 -0.000691 0.064204 2.064197 7 8 0 -0.001086 0.085256 3.236622 8 6 0 0.000045 -2.004689 -0.003095 9 8 0 0.000294 -3.178015 -0.006020 10 15 0 2.444160 0.001841 0.000402 11 15 0 -2.444108 0.001734 -0.000165 12 17 0 -3.442587 -1.071256 -1.696199 13 17 0 -3.457741 -1.025124 1.715103 14 17 0 -3.617639 1.909983 -0.031875 15 17 0 3.459363 -1.011700 1.722554 16 17 0 3.441363 -1.084172 -1.688130 17 17 0 3.617424 1.909985 -0.047254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991946 0.1332181 0.1331213 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 996.0015563789 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576046078 A.U. after 18 cycles Convg = 0.4773D-08 -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 -0.000001809 -0.000003956 0.000018368 2 6 0.000003571 -0.000020232 -0.000013522 3 8 -0.000006765 -0.000006508 0.000021985 4 6 0.000017835 -0.000007000 -0.000040634 5 8 -0.000011928 -0.000007064 0.000014921 6 6 0.000001794 0.000008081 -0.000018811 7 8 0.000001082 0.000015797 0.000023036 8 6 -0.000018158 0.000037045 -0.000029095 9 8 0.000009921 -0.000015298 0.000015573 10 15 -0.000016523 -0.000007880 0.000012600 11 15 0.000015621 -0.000008239 0.000004796 12 17 0.000001230 0.000005414 0.000006710 13 17 -0.000001197 0.000002786 -0.000005401 14 17 0.000010804 -0.000001092 -0.000003940 15 17 -0.000003589 0.000009210 -0.000004717 16 17 0.000003284 -0.000001679 0.000011062 17 17 -0.000005174 0.000000615 -0.000012931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040634 RMS 0.000013876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030760 RMS 0.000012371 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 1 2 3 4 5 7 8 9 10 11 12 13 14 15 6 17 16 18 19 20 21 22 DE= -2.35D-05 DEPred=-9.36D-06 R= 2.51D+00 SS= 1.41D+00 RLast= 2.45D-02 DXNew= 8.4090D-02 7.3572D-02 Trust test= 2.51D+00 RLast= 2.45D-02 DXMaxT set to 7.36D-02 ITU= 1 -1 -1 0 0 0 0 0 0 -1 -1 -1 1 -1 -1 -1 1 1 0 1 ITU= 1 0 Eigenvalues --- -0.00334 0.00000 0.00219 0.00684 0.01341 Eigenvalues --- 0.02739 0.02913 0.03115 0.03711 0.04588 Eigenvalues --- 0.04688 0.04774 0.05196 0.06509 0.07437 Eigenvalues --- 0.09237 0.09831 0.10832 0.11141 0.12623 Eigenvalues --- 0.13093 0.14719 0.15367 0.15482 0.15709 Eigenvalues --- 0.15914 0.16243 0.16875 0.17014 0.17038 Eigenvalues --- 0.17062 0.17977 0.19246 0.20705 0.23492 Eigenvalues --- 0.24708 0.24970 0.24982 0.25012 0.26434 Eigenvalues --- 0.29101 0.95033 1.10076 1.19248 1.19400 Eigenvalue 2 is 6.91D-07 Eigenvector: D17 A25 A26 D18 A30 1 0.32049 0.30858 0.30574 0.28507 -0.25406 D29 D30 D23 D5 D20 1 0.21243 0.18915 0.17943 0.17572 0.16747 Use linear search instead of GDIIS. RFO step: Lambda=-3.33636483D-03 EMin=-3.33635589D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 8.97D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.84D-01 in eigenvector direction(s). Step.Grad= -1.84D-06. Quartic linear search produced a step of -0.00556. Iteration 1 RMS(Cart)= 0.03732043 RMS(Int)= 0.00049517 Iteration 2 RMS(Cart)= 0.00061581 RMS(Int)= 0.00003578 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89251 0.00002 0.00000 -0.00734 -0.00734 3.88517 R2 3.89357 0.00002 0.00000 -0.00284 -0.00284 3.89073 R3 3.89355 0.00002 0.00000 -0.00639 -0.00639 3.88716 R4 3.89291 0.00002 0.00000 0.00083 0.00084 3.89374 R5 4.61987 0.00002 -0.00001 -0.01568 -0.01569 4.60418 R6 4.61984 0.00003 -0.00001 -0.01176 -0.01177 4.60807 R7 2.21512 0.00002 0.00000 -0.00711 -0.00711 2.20801 R8 2.21607 0.00000 0.00000 0.00181 0.00181 2.21788 R9 2.21592 0.00003 0.00000 -0.00671 -0.00671 2.20921 R10 2.21727 -0.00002 0.00000 0.00492 0.00492 2.22219 R11 4.23556 0.00001 0.00000 -0.00118 -0.00118 4.23438 R12 4.23610 -0.00001 0.00001 0.00752 0.00753 4.24363 R13 4.23393 -0.00001 0.00000 -0.00626 -0.00627 4.22766 R14 4.23602 -0.00001 0.00000 0.00396 0.00396 4.23998 R15 4.23570 0.00000 0.00000 0.00507 0.00507 4.24077 R16 4.23383 0.00000 -0.00001 -0.01083 -0.01084 4.22299 A1 1.56351 0.00000 0.00000 0.00598 0.00595 1.56946 A2 1.56207 0.00001 -0.00001 -0.00697 -0.00696 1.55510 A3 1.59279 -0.00001 0.00001 0.00576 0.00570 1.59848 A4 1.59263 0.00002 0.00002 -0.00296 -0.00303 1.58960 A5 1.57914 0.00000 0.00001 0.01708 0.01714 1.59629 A6 1.56930 0.00000 -0.00001 0.01496 0.01495 1.58426 A7 1.56976 0.00001 0.00000 0.00065 0.00065 1.57041 A8 1.57847 0.00000 0.00000 -0.01609 -0.01610 1.56236 A9 1.57264 0.00000 0.00001 -0.00866 -0.00865 1.56399 A10 1.57219 -0.00001 0.00000 -0.00687 -0.00687 1.56531 A11 1.54889 -0.00001 -0.00001 -0.01039 -0.01049 1.53840 A12 1.54888 0.00000 -0.00002 0.00763 0.00752 1.55640 A13 2.05065 -0.00001 0.00001 -0.00807 -0.00808 2.04257 A14 2.04475 0.00000 -0.00003 0.00811 0.00809 2.05284 A15 2.10010 0.00003 0.00002 -0.00313 -0.00314 2.09695 A16 1.72966 0.00001 0.00000 0.00416 0.00417 1.73383 A17 1.73582 -0.00001 0.00000 -0.00132 -0.00137 1.73445 A18 1.73517 -0.00002 0.00000 0.00139 0.00139 1.73655 A19 2.04548 0.00001 -0.00003 0.01517 0.01516 2.06064 A20 2.04981 -0.00001 0.00001 -0.01019 -0.01025 2.03957 A21 2.10020 0.00003 0.00002 -0.00470 -0.00474 2.09546 A22 1.72974 0.00000 0.00000 0.00901 0.00903 1.73877 A23 1.73521 -0.00002 0.00000 -0.00561 -0.00558 1.72963 A24 1.73570 -0.00001 0.00000 -0.00299 -0.00311 1.73259 A25 3.14138 0.00002 0.00001 0.01568 0.01568 3.15706 A26 3.14158 0.00003 0.00001 0.00143 0.00144 3.14302 A27 3.14181 0.00000 0.00000 0.01283 0.01284 3.15464 A28 3.14140 0.00002 0.00001 0.01273 0.01274 3.15414 A29 3.14047 -0.00001 -0.00001 -0.01737 -0.01738 3.12309 A30 3.12430 -0.00003 -0.00002 -0.02472 -0.02474 3.09956 A31 3.12373 -0.00002 -0.00002 -0.00072 -0.00073 3.12299 A32 3.14046 0.00001 -0.00001 -0.02215 -0.02216 3.11831 D1 2.08824 0.00001 0.00001 0.01598 0.01597 2.10421 D2 -2.13783 0.00001 -0.00001 0.02193 0.02188 -2.11595 D3 -0.02822 0.00000 -0.00002 0.02906 0.02899 0.00077 D4 -2.63147 0.00000 0.00001 0.02227 0.02233 -2.60914 D5 -0.57436 0.00000 -0.00001 0.02823 0.02824 -0.54612 D6 1.53525 0.00000 -0.00002 0.03536 0.03535 1.57060 D7 0.52613 0.00000 0.00001 0.02312 0.02317 0.54930 D8 2.58325 0.00000 0.00000 0.02908 0.02908 2.61233 D9 -1.59032 -0.00001 -0.00002 0.03621 0.03619 -1.55414 D10 -1.05229 0.00000 0.00002 0.03905 0.03902 -1.01327 D11 1.00482 0.00000 0.00000 0.04501 0.04493 1.04975 D12 3.11443 0.00000 -0.00001 0.05213 0.05204 -3.11672 D13 -2.04551 0.00001 0.00001 -0.01082 -0.01081 -2.05632 D14 -0.00741 0.00000 -0.00001 0.00475 0.00473 -0.00268 D15 2.11932 0.00000 0.00003 -0.02148 -0.02144 2.09789 D16 -0.00744 0.00000 -0.00002 -0.00623 -0.00622 -0.01365 D17 2.03066 -0.00001 -0.00004 0.00934 0.00932 2.03999 D18 -2.12579 0.00000 0.00000 -0.01689 -0.01685 -2.14264 D19 2.10986 0.00000 -0.00003 0.00919 0.00919 2.11904 D20 -2.13523 -0.00001 -0.00005 0.02476 0.02473 -2.11050 D21 -0.00850 0.00000 -0.00002 -0.00147 -0.00144 -0.00994 D22 2.13033 0.00000 -0.00001 -0.02833 -0.02836 2.10197 D23 -2.09571 -0.00001 -0.00002 -0.01128 -0.01133 -2.10704 D24 0.01983 0.00000 0.00001 -0.03048 -0.03048 -0.01065 D25 0.56684 0.00000 -0.00001 -0.03432 -0.03433 0.53251 D26 2.62400 0.00000 -0.00002 -0.01727 -0.01730 2.60669 D27 -1.54365 0.00000 0.00001 -0.03648 -0.03645 -1.58010 D28 -2.59076 0.00000 -0.00002 -0.03545 -0.03546 -2.62622 D29 -0.53361 0.00000 -0.00002 -0.01840 -0.01843 -0.55204 D30 1.58193 0.00000 0.00000 -0.03760 -0.03758 1.54435 D31 -1.01233 0.00000 -0.00002 -0.05138 -0.05146 -1.06378 D32 1.04483 0.00000 -0.00003 -0.03433 -0.03443 1.01040 D33 -3.12282 0.00000 0.00000 -0.05354 -0.05358 3.10679 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.119885 0.001800 NO RMS Displacement 0.037396 0.001200 NO Predicted change in Energy=-5.728077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.001516 -0.025907 0.023973 2 6 0 0.035871 -1.034264 1.815266 3 8 0 0.038886 -1.593345 2.841249 4 6 0 0.006550 -1.821322 -0.983716 5 8 0 0.010356 -2.862712 -1.524968 6 6 0 0.003784 1.750581 1.060933 7 8 0 0.021991 2.751616 1.664513 8 6 0 -0.048215 1.027622 -1.746189 9 8 0 -0.059765 1.646853 -2.745807 10 15 0 -2.437724 0.005684 0.015190 11 15 0 2.435289 0.025740 -0.050447 12 17 0 3.459061 -0.947844 -1.793497 13 17 0 3.404632 2.048228 -0.127835 14 17 0 3.625389 -0.880556 1.609740 15 17 0 -3.429942 2.014253 -0.030198 16 17 0 -3.485093 -0.957597 -1.722041 17 17 0 -3.579529 -0.926953 1.697882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.055946 0.000000 3 O 3.224211 1.168427 0.000000 4 C 2.058887 2.907682 3.831889 0.000000 5 O 3.232154 3.808022 4.547082 1.173653 0.000000 6 C 2.056994 2.885379 3.788482 4.115712 5.288610 7 O 3.225920 3.788906 4.501519 5.284421 6.457058 8 C 2.060480 4.116116 5.284093 2.949719 3.897059 9 O 3.236233 5.291590 6.459397 3.890707 4.672423 10 P 2.436429 3.231167 4.083761 3.210956 4.073435 11 P 2.438488 3.218960 4.089754 3.190830 4.049403 12 Cl 4.016062 4.974823 5.796131 3.652196 3.953782 13 Cl 3.990856 4.962454 5.779685 5.220432 6.131103 14 Cl 4.049633 3.598681 3.858456 4.550500 5.179170 15 Cl 3.989898 4.971021 5.769986 5.237395 6.152623 16 Cl 4.006484 4.991553 5.800536 3.671882 3.985783 17 Cl 4.051670 3.618896 3.852830 4.566270 5.198192 6 7 8 9 10 6 C 0.000000 7 O 1.169064 0.000000 8 C 2.899191 3.822299 0.000000 9 O 3.808684 4.547319 1.175933 0.000000 10 P 3.177925 4.038640 3.139517 3.996402 0.000000 11 P 3.181581 4.024362 3.169716 4.014756 4.873496 12 Cl 5.231464 6.120235 4.025629 4.474537 6.241205 13 Cl 3.614905 3.892239 3.947513 4.360841 6.190765 14 Cl 4.509999 5.116653 5.329049 6.240108 6.331616 15 Cl 3.612556 3.915558 3.918436 4.343686 2.240738 16 Cl 5.220290 6.125900 3.969107 4.423136 2.245631 17 Cl 4.518298 5.148197 5.305861 6.225720 2.237182 11 12 13 14 15 11 P 0.000000 12 Cl 2.243702 0.000000 13 Cl 2.244120 3.428388 0.000000 14 Cl 2.234711 3.407963 3.412576 0.000000 15 Cl 6.193184 7.703350 6.835356 7.800449 0.000000 16 Cl 6.229936 6.944528 7.684061 7.852748 3.420127 17 Cl 6.335796 7.856965 7.807910 7.205606 3.414576 16 17 16 Cl 0.000000 17 Cl 3.421363 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 0.001624 -0.048187 -0.032717 2 6 0 -0.010520 -1.214367 -1.725877 3 8 0 0.000859 -1.863836 -2.697104 4 6 0 -0.012707 -1.745269 1.132926 5 8 0 -0.019619 -2.733524 1.765987 6 6 0 0.003010 1.627342 -1.225959 7 8 0 -0.011194 2.569680 -1.917702 8 6 0 0.023185 1.161112 1.635428 9 8 0 0.020459 1.868142 2.575065 10 15 0 2.437424 -0.005100 0.002036 11 15 0 -2.436067 -0.000866 0.007858 12 17 0 -3.477753 -0.817583 1.819503 13 17 0 -3.413069 2.016016 -0.109324 14 17 0 -3.602775 -1.058686 -1.577621 15 17 0 3.422263 2.003751 -0.122517 16 17 0 3.466749 -0.802872 1.831492 17 17 0 3.602797 -1.080817 -1.575848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2994266 0.1338346 0.1335851 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 997.3471678526 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= 12256. 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.575757919 A.U. after 18 cycles Convg = 0.7432D-08 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12256. 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 -0.000042318 0.002751829 -0.002320715 2 6 -0.001181456 0.002592972 -0.005523119 3 8 0.000602154 -0.003780533 0.006491562 4 6 -0.000616554 -0.002936376 -0.000062522 5 8 0.000100203 0.002034783 0.000194388 6 6 0.000804570 -0.005259691 -0.002209380 7 8 -0.000396436 0.006103162 0.003510453 8 6 0.001575479 0.002219041 -0.004639778 9 8 -0.000576515 -0.002914352 0.004176975 10 15 -0.001314209 -0.001093366 -0.000349999 11 15 0.001117675 0.000493049 -0.000639734 12 17 -0.000380449 0.000694647 0.000068641 13 17 0.000027714 -0.000613812 -0.000523093 14 17 0.000666379 -0.000507867 0.001094786 15 17 -0.000199205 -0.000002782 -0.000313768 16 17 0.000343968 0.000547288 0.000546620 17 17 -0.000531000 -0.000327992 0.000498682 ------------------------------------------------------------------- Cartesian Forces: Max 0.006491562 RMS 0.002298023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007510778 RMS 0.001454534 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 6 17 16 18 19 20 21 23 22 ITU= 0 1 -1 -1 0 0 0 0 0 0 -1 -1 -1 1 -1 -1 -1 1 1 0 ITU= 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99871. Iteration 1 RMS(Cart)= 0.03736344 RMS(Int)= 0.00049675 Iteration 2 RMS(Cart)= 0.00061112 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88517 0.00142 0.00733 0.00000 0.00733 3.89250 R2 3.89073 0.00073 0.00284 0.00000 0.00284 3.89357 R3 3.88716 0.00139 0.00639 0.00000 0.00639 3.89354 R4 3.89374 0.00002 -0.00083 0.00000 -0.00083 3.89291 R5 4.60418 0.00169 0.01567 0.00000 0.01567 4.61985 R6 4.60807 0.00143 0.01175 0.00000 0.01175 4.61983 R7 2.20801 0.00751 0.00710 0.00000 0.00710 2.21511 R8 2.21788 -0.00189 -0.00181 0.00000 -0.00181 2.21608 R9 2.20921 0.00703 0.00670 0.00000 0.00670 2.21591 R10 2.22219 -0.00508 -0.00491 0.00000 -0.00491 2.21728 R11 4.23438 0.00009 0.00118 0.00000 0.00118 4.23556 R12 4.24363 -0.00082 -0.00752 0.00000 -0.00752 4.23611 R13 4.22766 0.00078 0.00626 0.00000 0.00626 4.23392 R14 4.23998 -0.00053 -0.00395 0.00000 -0.00395 4.23603 R15 4.24077 -0.00052 -0.00507 0.00000 -0.00507 4.23571 R16 4.22299 0.00137 0.01082 0.00000 0.01082 4.23381 A1 1.56946 -0.00041 -0.00595 0.00000 -0.00595 1.56351 A2 1.55510 0.00006 0.00696 0.00000 0.00696 1.56206 A3 1.59848 -0.00096 -0.00569 0.00000 -0.00569 1.59279 A4 1.58960 0.00011 0.00302 0.00000 0.00302 1.59263 A5 1.59629 -0.00041 -0.01712 0.00000 -0.01712 1.57917 A6 1.58426 -0.00163 -0.01493 0.00000 -0.01493 1.56932 A7 1.57041 0.00019 -0.00065 0.00000 -0.00065 1.56976 A8 1.56236 0.00075 0.01608 0.00000 0.01608 1.57845 A9 1.56399 0.00093 0.00864 0.00000 0.00864 1.57263 A10 1.56531 0.00051 0.00686 0.00000 0.00686 1.57218 A11 1.53840 0.00171 0.01048 0.00000 0.01048 1.54888 A12 1.55640 -0.00081 -0.00751 0.00000 -0.00751 1.54889 A13 2.04257 0.00023 0.00807 0.00000 0.00807 2.05064 A14 2.05284 -0.00004 -0.00808 0.00000 -0.00808 2.04476 A15 2.09695 0.00041 0.00314 0.00000 0.00314 2.10009 A16 1.73383 -0.00041 -0.00417 0.00000 -0.00417 1.72966 A17 1.73445 -0.00039 0.00137 0.00000 0.00137 1.73582 A18 1.73655 0.00000 -0.00139 0.00000 -0.00139 1.73517 A19 2.06064 -0.00047 -0.01514 0.00000 -0.01514 2.04550 A20 2.03957 0.00069 0.01023 0.00000 0.01023 2.04980 A21 2.09546 -0.00008 0.00473 0.00000 0.00473 2.10019 A22 1.73877 -0.00058 -0.00901 0.00000 -0.00901 1.72975 A23 1.72963 0.00069 0.00558 0.00000 0.00558 1.73520 A24 1.73259 -0.00032 0.00311 0.00000 0.00311 1.73570 A25 3.15706 -0.00128 -0.01566 0.00000 -0.01566 3.14140 A26 3.14302 -0.00025 -0.00143 0.00000 -0.00143 3.14159 A27 3.15464 -0.00112 -0.01282 0.00000 -0.01282 3.14182 A28 3.15414 -0.00137 -0.01272 0.00000 -0.01272 3.14141 A29 3.12309 0.00036 0.01736 0.00000 0.01736 3.14045 A30 3.09956 0.00128 0.02471 0.00000 0.02471 3.12427 A31 3.12299 0.00026 0.00073 0.00000 0.00073 3.12372 A32 3.11831 0.00051 0.02213 0.00000 0.02213 3.14044 D1 2.10421 0.00051 -0.01595 0.00000 -0.01595 2.08826 D2 -2.11595 0.00011 -0.02185 0.00000 -0.02185 -2.13780 D3 0.00077 0.00048 -0.02895 0.00000 -0.02895 -0.02818 D4 -2.60914 0.00004 -0.02230 0.00000 -0.02230 -2.63144 D5 -0.54612 -0.00036 -0.02820 0.00000 -0.02820 -0.57432 D6 1.57060 0.00000 -0.03530 0.00000 -0.03530 1.53530 D7 0.54930 0.00042 -0.02314 0.00000 -0.02314 0.52616 D8 2.61233 0.00001 -0.02904 0.00000 -0.02904 2.58329 D9 -1.55414 0.00038 -0.03614 0.00000 -0.03614 -1.59028 D10 -1.01327 -0.00029 -0.03897 0.00000 -0.03897 -1.05224 D11 1.04975 -0.00070 -0.04487 0.00000 -0.04487 1.00488 D12 -3.11672 -0.00033 -0.05197 0.00000 -0.05197 3.11450 D13 -2.05632 0.00013 0.01079 0.00000 0.01079 -2.04552 D14 -0.00268 -0.00010 -0.00473 0.00000 -0.00473 -0.00740 D15 2.09789 0.00048 0.02141 0.00000 0.02141 2.11930 D16 -0.01365 0.00010 0.00621 0.00000 0.00621 -0.00744 D17 2.03999 -0.00012 -0.00931 0.00000 -0.00931 2.03068 D18 -2.14264 0.00046 0.01682 0.00000 0.01682 -2.12581 D19 2.11904 -0.00035 -0.00918 0.00000 -0.00918 2.10987 D20 -2.11050 -0.00058 -0.02470 0.00000 -0.02470 -2.13520 D21 -0.00994 0.00000 0.00144 0.00000 0.00144 -0.00850 D22 2.10197 0.00003 0.02832 0.00000 0.02832 2.13029 D23 -2.10704 -0.00059 0.01132 0.00000 0.01132 -2.09572 D24 -0.01065 -0.00047 0.03044 0.00000 0.03044 0.01979 D25 0.53251 0.00044 0.03429 0.00000 0.03429 0.56680 D26 2.60669 -0.00018 0.01728 0.00000 0.01728 2.62397 D27 -1.58010 -0.00006 0.03640 0.00000 0.03640 -1.54370 D28 -2.62622 0.00010 0.03541 0.00000 0.03541 -2.59081 D29 -0.55204 -0.00052 0.01841 0.00000 0.01841 -0.53363 D30 1.54435 -0.00040 0.03753 0.00000 0.03753 1.58188 D31 -1.06378 0.00085 0.05139 0.00000 0.05139 -1.01239 D32 1.01040 0.00023 0.03438 0.00000 0.03438 1.04478 D33 3.10679 0.00035 0.05351 0.00000 0.05351 -3.12289 Item Value Threshold Converged? Maximum Force 0.007511 0.000450 NO RMS Force 0.001455 0.000300 NO Maximum Displacement 0.119728 0.001800 NO RMS Displacement 0.037348 0.001200 NO Predicted change in Energy=-1.892222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000529 -0.004848 0.037257 2 6 0 0.029017 -1.014168 1.832623 3 8 0 0.045458 -1.587656 2.854806 4 6 0 -0.003662 -1.808207 -0.959276 5 8 0 -0.005571 -2.842036 -1.512820 6 6 0 0.005190 1.782304 1.062540 7 8 0 0.008073 2.791357 1.659882 8 6 0 -0.027792 1.006532 -1.757197 9 8 0 -0.044134 1.583496 -2.778744 10 15 0 -2.444110 0.006004 0.020453 11 15 0 2.443668 0.030770 -0.042712 12 17 0 3.424237 -0.908975 -1.826017 13 17 0 3.446267 2.034616 -0.101409 14 17 0 3.643190 -0.933076 1.585695 15 17 0 -3.469872 1.998792 0.002782 16 17 0 -3.459293 -0.931069 -1.744852 17 17 0 -3.591172 -0.983759 1.671038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059825 0.000000 3 O 3.232009 1.172185 0.000000 4 C 2.060388 2.902804 3.820770 0.000000 5 O 3.233020 3.812386 4.544473 1.172697 0.000000 6 C 2.060373 2.900664 3.817129 4.120629 5.293120 7 O 3.232913 3.809501 4.539273 5.293025 6.465396 8 C 2.060038 4.119862 5.292046 2.925750 3.856384 9 O 3.233371 5.293195 6.465378 3.849122 4.603193 10 P 2.444720 3.231265 4.095273 3.194842 4.050769 11 P 2.444708 3.230993 4.094671 3.195521 4.051297 12 Cl 4.001376 4.992417 5.812647 3.648335 3.949481 13 Cl 4.006464 4.971233 5.781485 5.235001 6.139137 14 Cl 4.065495 3.623506 3.870762 4.532358 5.153483 15 Cl 4.007423 4.966737 5.775310 5.237691 6.142642 16 Cl 4.000520 4.997354 5.819900 3.650737 3.953964 17 Cl 4.065442 3.623921 3.871831 4.524212 5.142634 6 7 8 9 10 6 C 0.000000 7 O 1.172610 0.000000 8 C 2.924692 3.855297 0.000000 9 O 3.846741 4.600331 1.173333 0.000000 10 P 3.200040 4.056984 3.162229 4.010470 0.000000 11 P 3.199318 4.056081 3.162228 4.010734 4.888249 12 Cl 5.222703 6.124877 3.948468 4.376036 6.219657 13 Cl 3.641353 3.936493 3.983425 4.422050 6.231104 14 Cl 4.569686 5.204899 5.330396 6.243222 6.355083 15 Cl 3.639506 3.933223 3.991243 4.432272 2.241362 16 Cl 5.219816 6.121380 3.940768 4.365235 2.241652 17 Cl 4.577684 5.215955 5.330266 6.242823 2.240494 11 12 13 14 15 11 P 0.000000 12 Cl 2.241609 0.000000 13 Cl 2.241439 3.411669 0.000000 14 Cl 2.240438 3.418816 3.419400 0.000000 15 Cl 6.232587 7.702490 6.917016 7.854751 0.000000 16 Cl 6.218309 6.884043 7.693045 7.844604 3.411513 17 Cl 6.354959 7.839065 7.859879 7.235043 3.419562 16 17 16 Cl 0.000000 17 Cl 3.418841 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 0.000019 0.055330 0.003892 2 6 0 -0.000204 2.115118 0.016145 3 8 0 -0.000558 3.287276 0.024132 4 6 0 0.000707 0.082589 -2.056316 5 8 0 0.000836 0.113642 -3.228602 6 6 0 -0.000686 0.061076 2.064257 7 8 0 -0.001099 0.080353 3.236708 8 6 0 0.000075 -2.004684 -0.006120 9 8 0 0.000320 -3.178008 -0.010773 10 15 0 2.444152 0.001840 0.000398 11 15 0 -2.444098 0.001724 -0.000169 12 17 0 -3.442632 -1.068614 -1.697849 13 17 0 -3.457684 -1.027783 1.713542 14 17 0 -3.617620 1.910017 -0.028883 15 17 0 3.459315 -1.014365 1.721001 16 17 0 3.441395 -1.081549 -1.689803 17 17 0 3.617406 1.910057 -0.044267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991949 0.1332187 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 996.0032048416 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576045919 A.U. after 18 cycles Convg = 0.4779D-08 -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 -0.000001892 -0.000000655 0.000015109 2 6 0.000001962 -0.000017919 -0.000021032 3 8 -0.000005891 -0.000011618 0.000029993 4 6 0.000016987 -0.000010055 -0.000041619 5 8 -0.000011786 -0.000004382 0.000015045 6 6 0.000002935 0.000000786 -0.000020600 7 8 0.000000469 0.000023465 0.000027539 8 6 -0.000016159 0.000040595 -0.000034685 9 8 0.000009209 -0.000018572 0.000021292 10 15 -0.000017763 -0.000009595 0.000012285 11 15 0.000016764 -0.000007888 0.000004048 12 17 0.000000828 0.000006298 0.000006492 13 17 -0.000001224 0.000001792 -0.000005835 14 17 0.000011797 -0.000001118 -0.000002389 15 17 -0.000003794 0.000009051 -0.000004877 16 17 0.000003608 -0.000001028 0.000011441 17 17 -0.000006051 0.000000841 -0.000012207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041619 RMS 0.000015307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034232 RMS 0.000013177 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 Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 6 17 16 18 19 20 21 23 22 ITU= 0 0 1 -1 -1 0 0 0 0 0 0 -1 -1 -1 1 -1 -1 -1 1 1 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00267 0.00708 0.01633 0.02060 Eigenvalues --- 0.02748 0.03066 0.03461 0.03833 0.04640 Eigenvalues --- 0.04694 0.04739 0.05467 0.07258 0.09028 Eigenvalues --- 0.09206 0.10323 0.10855 0.11017 0.12734 Eigenvalues --- 0.14139 0.14691 0.15330 0.15533 0.15704 Eigenvalues --- 0.15979 0.16633 0.16732 0.17017 0.17039 Eigenvalues --- 0.17064 0.17972 0.18834 0.20963 0.23781 Eigenvalues --- 0.24728 0.24974 0.24982 0.25084 0.26825 Eigenvalues --- 0.29358 1.09954 1.19199 1.19295 1.23256 RFO step: Lambda=-2.29409235D-05 EMin= 2.05611951D-06 Quartic linear search produced a step of -0.99886. Maximum step size ( 0.074) exceeded in Quadratic search. -- Step size scaled by 0.174 Iteration 1 RMS(Cart)= 0.02517430 RMS(Int)= 0.00036459 Iteration 2 RMS(Cart)= 0.00038657 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89250 0.00002 0.00001 -0.00276 -0.00275 3.88975 R2 3.89357 0.00003 0.00000 0.00185 0.00185 3.89542 R3 3.89354 0.00002 0.00001 0.00065 0.00066 3.89420 R4 3.89291 0.00002 0.00000 0.00222 0.00222 3.89513 R5 4.61985 0.00002 0.00002 0.00360 0.00362 4.62347 R6 4.61983 0.00003 0.00002 0.00263 0.00264 4.62247 R7 2.21511 0.00003 0.00001 -0.00018 -0.00017 2.21494 R8 2.21608 0.00000 0.00000 -0.00179 -0.00180 2.21428 R9 2.21591 0.00003 0.00001 0.00098 0.00099 2.21690 R10 2.21728 -0.00003 -0.00001 -0.00122 -0.00122 2.21606 R11 4.23556 0.00001 0.00000 0.00470 0.00470 4.24026 R12 4.23611 -0.00001 -0.00001 -0.00358 -0.00358 4.23252 R13 4.23392 -0.00001 0.00001 -0.00273 -0.00273 4.23119 R14 4.23603 -0.00001 -0.00001 -0.00158 -0.00158 4.23445 R15 4.23571 0.00000 -0.00001 0.00112 0.00111 4.23682 R16 4.23381 0.00001 0.00001 -0.00022 -0.00020 4.23361 A1 1.56351 0.00000 -0.00001 -0.00677 -0.00678 1.55674 A2 1.56206 0.00001 0.00001 0.00483 0.00484 1.56690 A3 1.59279 -0.00001 -0.00001 -0.00222 -0.00223 1.59056 A4 1.59263 0.00002 0.00000 -0.00175 -0.00175 1.59088 A5 1.57917 0.00000 -0.00002 -0.00524 -0.00527 1.57390 A6 1.56932 0.00000 -0.00002 0.00417 0.00415 1.57347 A7 1.56976 0.00001 0.00000 -0.00501 -0.00502 1.56474 A8 1.57845 0.00000 0.00002 0.00718 0.00720 1.58565 A9 1.57263 0.00000 0.00001 0.00115 0.00116 1.57379 A10 1.57218 -0.00001 0.00001 -0.00028 -0.00028 1.57190 A11 1.54888 -0.00001 0.00001 0.00343 0.00343 1.55231 A12 1.54889 0.00000 -0.00001 0.00051 0.00050 1.54939 A13 2.05064 -0.00001 0.00001 -0.00708 -0.00707 2.04356 A14 2.04476 0.00000 -0.00001 0.00764 0.00764 2.05240 A15 2.10009 0.00003 0.00000 0.00148 0.00149 2.10158 A16 1.72966 0.00001 -0.00001 0.00528 0.00528 1.73494 A17 1.73582 -0.00001 0.00000 0.00576 0.00576 1.74158 A18 1.73517 -0.00002 0.00000 -0.01333 -0.01332 1.72185 A19 2.04550 0.00001 -0.00002 0.00340 0.00337 2.04887 A20 2.04980 -0.00001 0.00001 -0.00497 -0.00495 2.04485 A21 2.10019 0.00003 0.00001 0.00293 0.00294 2.10313 A22 1.72975 0.00000 -0.00001 0.00071 0.00070 1.73045 A23 1.73520 -0.00002 0.00001 -0.00719 -0.00719 1.72801 A24 1.73570 -0.00001 0.00000 0.00473 0.00474 1.74043 A25 3.14140 0.00001 -0.00002 0.03274 0.03272 3.17412 A26 3.14159 0.00003 0.00000 0.04819 0.04819 3.18977 A27 3.14182 0.00000 -0.00002 -0.02250 -0.02252 3.11930 A28 3.14141 0.00002 -0.00002 0.00096 0.00094 3.14235 A29 3.14045 -0.00001 0.00002 -0.00350 -0.00348 3.13697 A30 3.12427 -0.00003 0.00003 -0.01570 -0.01566 3.10860 A31 3.12372 -0.00002 0.00000 -0.00573 -0.00573 3.11799 A32 3.14044 0.00001 0.00003 0.01509 0.01512 3.15555 D1 2.08826 0.00001 -0.00002 0.02239 0.02237 2.11063 D2 -2.13780 0.00001 -0.00003 0.03037 0.03033 -2.10747 D3 -0.02818 0.00000 -0.00004 0.01937 0.01934 -0.00884 D4 -2.63144 0.00000 -0.00003 0.01572 0.01567 -2.61577 D5 -0.57432 0.00000 -0.00004 0.02369 0.02364 -0.55068 D6 1.53530 0.00000 -0.00005 0.01269 0.01264 1.54794 D7 0.52616 0.00000 -0.00003 0.01754 0.01751 0.54367 D8 2.58329 0.00000 -0.00004 0.02551 0.02547 2.60876 D9 -1.59028 0.00000 -0.00005 0.01451 0.01448 -1.57580 D10 -1.05224 0.00000 -0.00005 0.01037 0.01032 -1.04192 D11 1.00488 0.00000 -0.00006 0.01835 0.01829 1.02317 D12 3.11450 0.00000 -0.00007 0.00735 0.00729 3.12179 D13 -2.04552 0.00001 0.00001 0.03254 0.03256 -2.01296 D14 -0.00740 0.00000 -0.00001 0.03397 0.03398 0.02658 D15 2.11930 0.00000 0.00003 0.03870 0.03873 2.15803 D16 -0.00744 0.00000 0.00001 0.04214 0.04216 0.03472 D17 2.03068 -0.00001 -0.00001 0.04357 0.04358 2.07425 D18 -2.12581 0.00000 0.00002 0.04830 0.04832 -2.07749 D19 2.10987 0.00000 -0.00001 0.03048 0.03046 2.14032 D20 -2.13520 -0.00001 -0.00003 0.03191 0.03187 -2.10333 D21 -0.00850 0.00000 0.00000 0.03664 0.03662 0.02812 D22 2.13029 0.00000 0.00004 0.01215 0.01219 2.14248 D23 -2.09572 -0.00001 0.00001 0.01181 0.01182 -2.08390 D24 0.01979 -0.00001 0.00004 0.01678 0.01683 0.03662 D25 0.56680 0.00000 0.00004 0.01903 0.01907 0.58587 D26 2.62397 0.00000 0.00002 0.01869 0.01870 2.64267 D27 -1.54370 0.00000 0.00005 0.02366 0.02371 -1.51999 D28 -2.59081 0.00000 0.00005 0.01698 0.01702 -2.57379 D29 -0.53363 0.00000 0.00002 0.01664 0.01666 -0.51698 D30 1.58188 0.00000 0.00005 0.02161 0.02167 1.60354 D31 -1.01239 0.00000 0.00007 0.02417 0.02423 -0.98816 D32 1.04478 0.00000 0.00004 0.02383 0.02387 1.06865 D33 -3.12289 0.00000 0.00007 0.02880 0.02887 -3.09402 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.075938 0.001800 NO RMS Displacement 0.025198 0.001200 NO Predicted change in Energy=-3.883810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.005729 0.001723 0.035415 2 6 0 0.035191 -1.018876 1.822702 3 8 0 0.013849 -1.596418 2.842407 4 6 0 0.012155 -1.802495 -0.961580 5 8 0 -0.039920 -2.841394 -1.500992 6 6 0 0.010778 1.787272 1.064186 7 8 0 -0.012447 2.792706 1.668173 8 6 0 -0.021112 1.004079 -1.765461 9 8 0 -0.035429 1.563292 -2.796126 10 15 0 -2.440869 0.007238 0.023199 11 15 0 2.450373 0.036175 -0.041782 12 17 0 3.437936 -0.868790 -1.838117 13 17 0 3.445507 2.045152 -0.062165 14 17 0 3.652863 -0.965302 1.561384 15 17 0 -3.457884 2.006822 -0.023788 16 17 0 -3.471890 -0.968571 -1.709225 17 17 0 -3.584805 -0.962533 1.685819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058369 0.000000 3 O 3.230066 1.172096 0.000000 4 C 2.061369 2.892545 3.809565 0.000000 5 O 3.232019 3.791327 4.518625 1.171747 0.000000 6 C 2.060723 2.906959 3.822491 4.121911 5.292189 7 O 3.233545 3.815010 4.543559 5.294532 6.464321 8 C 2.061212 4.119519 5.291149 2.919621 3.854603 9 O 3.233856 5.292084 6.463688 3.833581 4.591150 10 P 2.446635 3.228312 4.067590 3.203475 4.025224 11 P 2.446105 3.228396 4.113461 3.189301 4.075691 12 Cl 4.005991 5.000280 5.844752 3.657335 4.012519 13 Cl 4.002149 4.956939 5.785659 5.234619 6.172257 14 Cl 4.070049 3.627493 3.909189 4.507881 5.151166 15 Cl 4.002567 4.976540 5.766398 5.237510 6.113085 16 Cl 4.009872 4.977616 5.767315 3.659641 3.915259 17 Cl 4.067623 3.623022 3.832730 4.544489 5.123680 6 7 8 9 10 6 C 0.000000 7 O 1.173132 0.000000 8 C 2.936207 3.871577 0.000000 9 O 3.867081 4.630546 1.172687 0.000000 10 P 3.203553 4.044997 3.169893 4.019458 0.000000 11 P 3.200177 4.072824 3.164830 4.012196 4.891760 12 Cl 5.217609 6.132354 3.934200 4.347076 6.228345 13 Cl 3.623883 3.938318 4.000312 4.452376 6.229751 14 Cl 4.592238 5.250574 5.333334 6.243812 6.359672 15 Cl 3.641910 3.918084 3.981245 4.426711 2.243849 16 Cl 5.235977 6.125502 3.975220 4.404651 2.239755 17 Cl 4.569035 5.183037 5.336554 6.250256 2.239052 11 12 13 14 15 11 P 0.000000 12 Cl 2.240773 0.000000 13 Cl 2.242029 3.412495 0.000000 14 Cl 2.240330 3.407655 3.426622 0.000000 15 Cl 6.228264 7.688515 6.903603 7.868228 0.000000 16 Cl 6.234026 6.911749 7.723064 7.839579 3.419628 17 Cl 6.356525 7.857851 7.843909 7.238739 3.428693 16 17 16 Cl 0.000000 17 Cl 3.396927 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 -0.003232 -0.029023 -0.041750 2 6 0 0.001091 -1.421436 -1.557682 3 8 0 0.041668 -2.210827 -2.423145 4 6 0 -0.010680 -1.566623 1.331192 5 8 0 0.041306 -2.459113 2.088654 6 6 0 -0.006654 1.483196 -1.441666 7 8 0 0.017846 2.329509 -2.253695 8 6 0 -0.010238 1.348597 1.491453 9 8 0 -0.015183 2.122929 2.372123 10 15 0 2.442816 0.004926 -0.000290 11 15 0 -2.448933 -0.004119 -0.004901 12 17 0 -3.455819 -0.497776 1.935086 13 17 0 -3.459314 1.948550 -0.444115 14 17 0 -3.620314 -1.349382 -1.360339 15 17 0 3.443993 1.975611 -0.386169 16 17 0 3.455708 -0.550668 1.918529 17 17 0 3.618176 -1.297837 -1.391222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2993644 0.1331170 0.1329207 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 995.8294178240 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= 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.575815072 A.U. after 18 cycles Convg = 0.8719D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 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 0.006265609 -0.000981197 -0.001480169 2 6 -0.002938599 0.000857102 0.000335017 3 8 0.001546857 -0.000518526 0.000268257 4 6 -0.005018557 0.001481980 0.001790574 5 8 0.002374163 -0.001555534 -0.001390791 6 6 -0.003295417 0.000450012 0.000893765 7 8 0.001422042 -0.000708389 -0.000677426 8 6 -0.000874557 -0.000459313 0.001242721 9 8 0.000187058 0.000709371 -0.000869765 10 15 0.000397906 0.000183427 0.000147426 11 15 0.000032686 0.000476817 0.000044743 12 17 -0.000201062 0.000036801 -0.000359206 13 17 0.000185530 -0.000214291 0.000020641 14 17 -0.000195890 0.000211549 0.000258200 15 17 -0.000038237 -0.000623028 -0.000096371 16 17 0.000109782 0.000335114 -0.000774098 17 17 0.000040685 0.000318104 0.000646482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265609 RMS 0.001510447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005467066 RMS 0.001070475 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 6 17 16 18 19 20 21 23 25 22 DE= 2.31D-04 DEPred=-3.88D-06 R=-5.95D+01 Trust test=-5.95D+01 RLast= 1.66D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 -1 0 0 0 0 0 0 -1 -1 -1 1 -1 -1 -1 1 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98392. Iteration 1 RMS(Cart)= 0.02479003 RMS(Int)= 0.00035222 Iteration 2 RMS(Cart)= 0.00037366 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88975 0.00034 0.00272 0.00000 0.00272 3.89247 R2 3.89542 -0.00013 -0.00182 0.00000 -0.00182 3.89360 R3 3.89420 -0.00012 -0.00064 0.00000 -0.00064 3.89356 R4 3.89513 -0.00019 -0.00218 0.00000 -0.00218 3.89294 R5 4.62347 -0.00051 -0.00354 0.00000 -0.00354 4.61993 R6 4.62247 -0.00017 -0.00258 0.00000 -0.00258 4.61989 R7 2.21494 0.00046 0.00017 0.00000 0.00017 2.21511 R8 2.21428 0.00191 0.00176 0.00000 0.00176 2.21604 R9 2.21690 -0.00098 -0.00096 0.00000 -0.00096 2.21594 R10 2.21606 0.00110 0.00120 0.00000 0.00120 2.21725 R11 4.24026 -0.00054 -0.00462 0.00000 -0.00462 4.23564 R12 4.23252 0.00040 0.00352 0.00000 0.00352 4.23604 R13 4.23119 0.00032 0.00269 0.00000 0.00269 4.23388 R14 4.23445 0.00018 0.00155 0.00000 0.00155 4.23600 R15 4.23682 -0.00011 -0.00110 0.00000 -0.00110 4.23572 R16 4.23361 -0.00001 0.00021 0.00000 0.00021 4.23382 A1 1.55674 0.00017 0.00666 0.00000 0.00666 1.56340 A2 1.56690 -0.00028 -0.00475 0.00000 -0.00475 1.56215 A3 1.59056 -0.00070 0.00219 0.00000 0.00219 1.59275 A4 1.59088 0.00129 0.00172 0.00000 0.00172 1.59260 A5 1.57390 0.00030 0.00516 0.00000 0.00516 1.57906 A6 1.57347 -0.00234 -0.00410 0.00000 -0.00410 1.56937 A7 1.56474 0.00251 0.00493 0.00000 0.00493 1.56968 A8 1.58565 -0.00016 -0.00706 0.00000 -0.00706 1.57858 A9 1.57379 -0.00217 -0.00113 0.00000 -0.00113 1.57266 A10 1.57190 0.00202 0.00028 0.00000 0.00028 1.57218 A11 1.55231 -0.00141 -0.00337 0.00000 -0.00337 1.54895 A12 1.54939 0.00083 -0.00050 0.00000 -0.00050 1.54888 A13 2.04356 0.00095 0.00697 0.00000 0.00697 2.05053 A14 2.05240 -0.00082 -0.00753 0.00000 -0.00753 2.04487 A15 2.10158 -0.00055 -0.00146 0.00000 -0.00146 2.10012 A16 1.73494 -0.00022 -0.00520 0.00000 -0.00520 1.72974 A17 1.74158 -0.00037 -0.00567 0.00000 -0.00567 1.73591 A18 1.72185 0.00110 0.01311 0.00000 0.01310 1.73495 A19 2.04887 -0.00076 -0.00334 0.00000 -0.00334 2.04553 A20 2.04485 0.00089 0.00488 0.00000 0.00488 2.04973 A21 2.10313 -0.00058 -0.00289 0.00000 -0.00289 2.10024 A22 1.73045 -0.00003 -0.00070 0.00000 -0.00070 1.72975 A23 1.72801 0.00087 0.00708 0.00000 0.00708 1.73509 A24 1.74043 -0.00028 -0.00466 0.00000 -0.00466 1.73577 A25 3.17412 -0.00345 -0.03222 0.00000 -0.03222 3.14191 A26 3.18977 -0.00547 -0.04741 0.00000 -0.04741 3.14236 A27 3.11930 0.00311 0.02214 0.00000 0.02214 3.14144 A28 3.14235 0.00045 -0.00094 0.00000 -0.00094 3.14141 A29 3.13697 0.00050 0.00345 0.00000 0.00345 3.14041 A30 3.10860 0.00077 0.01544 0.00000 0.01544 3.12405 A31 3.11799 0.00037 0.00564 0.00000 0.00564 3.12363 A32 3.15555 -0.00034 -0.01485 0.00000 -0.01485 3.14071 D1 2.11063 -0.00019 -0.02203 0.00000 -0.02203 2.08860 D2 -2.10747 -0.00038 -0.02987 0.00000 -0.02987 -2.13734 D3 -0.00884 -0.00006 -0.01906 0.00000 -0.01906 -0.02791 D4 -2.61577 -0.00007 -0.01545 0.00000 -0.01545 -2.63122 D5 -0.55068 -0.00027 -0.02329 0.00000 -0.02329 -0.57397 D6 1.54794 0.00006 -0.01248 0.00000 -0.01248 1.53546 D7 0.54367 0.00014 -0.01725 0.00000 -0.01725 0.52642 D8 2.60876 -0.00006 -0.02510 0.00000 -0.02510 2.58366 D9 -1.57580 0.00027 -0.01429 0.00000 -0.01429 -1.59009 D10 -1.04192 0.00027 -0.01020 0.00000 -0.01020 -1.05213 D11 1.02317 0.00007 -0.01805 0.00000 -0.01805 1.00512 D12 3.12179 0.00040 -0.00724 0.00000 -0.00724 3.11455 D13 -2.01296 0.00025 -0.03203 0.00000 -0.03203 -2.04498 D14 0.02658 0.00007 -0.03344 0.00000 -0.03344 -0.00686 D15 2.15803 0.00007 -0.03808 0.00000 -0.03808 2.11995 D16 0.03472 -0.00021 -0.04148 0.00000 -0.04148 -0.00676 D17 2.07425 -0.00039 -0.04289 0.00000 -0.04289 2.03136 D18 -2.07749 -0.00039 -0.04753 0.00000 -0.04753 -2.12501 D19 2.14032 0.00030 -0.02998 0.00000 -0.02998 2.11035 D20 -2.10333 0.00012 -0.03139 0.00000 -0.03139 -2.13472 D21 0.02812 0.00012 -0.03603 0.00000 -0.03603 -0.00791 D22 2.14248 0.00018 -0.01196 0.00000 -0.01196 2.13052 D23 -2.08390 0.00025 -0.01162 0.00000 -0.01162 -2.09552 D24 0.03662 0.00017 -0.01652 0.00000 -0.01652 0.02010 D25 0.58587 -0.00003 -0.01872 0.00000 -0.01872 0.56715 D26 2.64267 0.00004 -0.01838 0.00000 -0.01838 2.62430 D27 -1.51999 -0.00004 -0.02328 0.00000 -0.02328 -1.54327 D28 -2.57379 -0.00007 -0.01670 0.00000 -0.01670 -2.59049 D29 -0.51698 0.00001 -0.01637 0.00000 -0.01637 -0.53334 D30 1.60354 -0.00007 -0.02127 0.00000 -0.02127 1.58227 D31 -0.98816 -0.00027 -0.02378 0.00000 -0.02378 -1.01194 D32 1.06865 -0.00019 -0.02344 0.00000 -0.02344 1.04521 D33 -3.09402 -0.00028 -0.02834 0.00000 -0.02834 -3.12236 Item Value Threshold Converged? Maximum Force 0.005467 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.074620 0.001800 NO RMS Displacement 0.024788 0.001200 NO Predicted change in Energy=-6.977436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000615 -0.004714 0.037244 2 6 0 0.029108 -1.014218 1.832485 3 8 0 0.044958 -1.587794 2.854632 4 6 0 -0.003421 -1.808096 -0.959284 5 8 0 -0.006143 -2.842019 -1.512616 6 6 0 0.005282 1.782425 1.062569 7 8 0 0.007726 2.791435 1.660010 8 6 0 -0.027658 1.006468 -1.757344 9 8 0 -0.043974 1.583093 -2.779066 10 15 0 -2.444066 0.006026 0.020504 11 15 0 2.443787 0.030864 -0.042688 12 17 0 3.424413 -0.908277 -1.826259 13 17 0 3.446308 2.034775 -0.100745 14 17 0 3.643368 -0.933665 1.585279 15 17 0 -3.469729 1.998907 0.002399 16 17 0 -3.459466 -0.931642 -1.744315 17 17 0 -3.591083 -0.983490 1.671243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059806 0.000000 3 O 3.231994 1.172188 0.000000 4 C 2.060406 2.902633 3.820580 0.000000 5 O 3.233019 3.812060 4.544067 1.172680 0.000000 6 C 2.060383 2.900785 3.817256 4.120657 5.293127 7 O 3.232935 3.809619 4.539401 5.293063 6.465412 8 C 2.060057 4.119862 5.292050 2.925622 3.856320 9 O 3.233376 5.293182 6.465369 3.848820 4.602927 10 P 2.444762 3.231217 4.094849 3.194960 4.050343 11 P 2.444738 3.230967 4.094985 3.195427 4.051704 12 Cl 4.001432 4.992567 5.813192 3.648474 3.950499 13 Cl 4.006414 4.971015 5.781561 5.235015 6.139700 14 Cl 4.065588 3.623599 3.871395 4.531942 5.153416 15 Cl 4.007368 4.966890 5.775178 5.237690 6.142170 16 Cl 4.000664 4.997046 5.819092 3.650848 3.953310 17 Cl 4.065495 3.623910 3.871225 4.524485 5.142264 6 7 8 9 10 6 C 0.000000 7 O 1.172622 0.000000 8 C 2.924910 3.855602 0.000000 9 O 3.847118 4.600887 1.173320 0.000000 10 P 3.200124 4.056817 3.162381 4.010632 0.000000 11 P 3.199354 4.056394 3.162260 4.010753 4.888324 12 Cl 5.222610 6.125006 3.948138 4.375440 6.219768 13 Cl 3.641105 3.936578 3.983739 4.422611 6.231134 14 Cl 4.570125 5.205752 5.330448 6.243242 6.355186 15 Cl 3.639577 3.932997 3.991175 4.432296 2.241403 16 Cl 5.220080 6.121450 3.941287 4.365797 2.241616 17 Cl 4.577620 5.215516 5.330397 6.242962 2.240475 11 12 13 14 15 11 P 0.000000 12 Cl 2.241593 0.000000 13 Cl 2.241445 3.411661 0.000000 14 Cl 2.240443 3.418651 3.419524 0.000000 15 Cl 6.232567 7.702266 6.916899 7.855038 0.000000 16 Cl 6.218549 6.884406 7.693547 7.844517 3.411632 17 Cl 6.355008 7.839346 7.859690 7.235132 3.419716 16 17 16 Cl 0.000000 17 Cl 3.418486 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 -0.000035 0.055184 0.004812 2 6 0 -0.000171 2.114533 0.048222 3 8 0 0.000118 3.286438 0.073971 4 6 0 0.000542 0.113846 -2.054758 5 8 0 0.001512 0.162972 -3.226409 6 6 0 -0.000787 0.029583 2.065036 7 8 0 -0.000783 0.031098 3.237658 8 6 0 -0.000119 -2.004452 -0.036820 9 8 0 0.000047 -3.177548 -0.059728 10 15 0 2.444139 0.001754 0.000489 11 15 0 -2.444186 0.001809 -0.000127 12 17 0 -3.442797 -1.043030 -1.713552 13 17 0 -3.457768 -1.053124 1.698061 14 17 0 -3.617683 1.910340 -0.000603 15 17 0 3.459116 -1.041010 1.705291 16 17 0 3.441594 -1.055085 -1.706267 17 17 0 3.617435 1.910385 -0.014785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991966 0.1332147 0.1331198 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 995.9980863109 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. 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) = -623.576042542 A.U. after 18 cycles Convg = 0.8475D-08 -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 0.000098751 -0.000023392 -0.000010024 2 6 -0.000044093 -0.000017115 -0.000014545 3 8 0.000018531 -0.000017075 0.000024796 4 6 -0.000064670 0.000023652 -0.000017965 5 8 0.000027851 -0.000030011 -0.000008809 6 6 -0.000050796 0.000008556 0.000005347 7 8 0.000023759 0.000002995 0.000013713 8 6 -0.000031782 0.000036867 -0.000002651 9 8 0.000012819 0.000000339 0.000002612 10 15 -0.000008979 -0.000007441 0.000013181 11 15 0.000015695 -0.000002043 0.000003102 12 17 -0.000000716 0.000005412 -0.000002811 13 17 0.000001008 -0.000003048 -0.000001319 14 17 0.000008511 0.000009110 0.000003156 15 17 -0.000003424 -0.000003073 -0.000002630 16 17 0.000003597 0.000003341 -0.000004991 17 17 -0.000006062 0.000012928 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098751 RMS 0.000023420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061315 RMS 0.000018331 Search for a local minimum. Step number 26 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 1 2 3 4 5 7 8 9 10 11 12 13 14 15 6 17 16 18 19 20 21 23 25 26 22 ITU= 0 -1 0 0 1 -1 -1 0 0 0 0 0 0 -1 -1 -1 1 -1 -1 -1 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99701. Iteration 1 RMS(Cart)= 0.00040402 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89247 0.00003 0.00004 0.00000 0.00004 3.89251 R2 3.89360 0.00002 -0.00003 0.00000 -0.00003 3.89357 R3 3.89356 0.00002 -0.00001 0.00000 -0.00001 3.89355 R4 3.89294 0.00002 -0.00004 0.00000 -0.00004 3.89291 R5 4.61993 0.00001 -0.00006 0.00000 -0.00006 4.61987 R6 4.61989 0.00002 -0.00004 0.00000 -0.00004 4.61984 R7 2.21511 0.00003 0.00000 0.00000 0.00000 2.21512 R8 2.21604 0.00003 0.00003 0.00000 0.00003 2.21607 R9 2.21594 0.00001 -0.00002 0.00000 -0.00002 2.21592 R10 2.21725 0.00000 0.00002 0.00000 0.00002 2.21727 R11 4.23564 0.00000 -0.00008 0.00000 -0.00008 4.23556 R12 4.23604 0.00000 0.00006 0.00000 0.00006 4.23610 R13 4.23388 0.00000 0.00004 0.00000 0.00004 4.23393 R14 4.23600 0.00000 0.00003 0.00000 0.00003 4.23602 R15 4.23572 0.00000 -0.00002 0.00000 -0.00002 4.23570 R16 4.23382 0.00000 0.00000 0.00000 0.00000 4.23383 A1 1.56340 0.00000 0.00011 0.00000 0.00011 1.56351 A2 1.56215 0.00000 -0.00008 0.00000 -0.00008 1.56207 A3 1.59275 -0.00002 0.00004 0.00000 0.00004 1.59279 A4 1.59260 0.00004 0.00003 0.00000 0.00003 1.59263 A5 1.57906 0.00001 0.00008 0.00000 0.00008 1.57914 A6 1.56937 -0.00003 -0.00007 0.00000 -0.00007 1.56930 A7 1.56968 0.00005 0.00008 0.00000 0.00008 1.56976 A8 1.57858 -0.00001 -0.00012 0.00000 -0.00012 1.57847 A9 1.57266 -0.00004 -0.00002 0.00000 -0.00002 1.57264 A10 1.57218 0.00001 0.00000 0.00000 0.00000 1.57219 A11 1.54895 -0.00004 -0.00005 0.00000 -0.00005 1.54889 A12 1.54888 0.00001 -0.00001 0.00000 -0.00001 1.54888 A13 2.05053 0.00001 0.00011 0.00000 0.00011 2.05065 A14 2.04487 -0.00002 -0.00012 0.00000 -0.00012 2.04475 A15 2.10012 0.00002 -0.00002 0.00000 -0.00002 2.10010 A16 1.72974 0.00000 -0.00008 0.00000 -0.00008 1.72966 A17 1.73591 -0.00002 -0.00009 0.00000 -0.00009 1.73582 A18 1.73495 0.00000 0.00021 0.00000 0.00021 1.73517 A19 2.04553 -0.00001 -0.00005 0.00000 -0.00005 2.04548 A20 2.04973 0.00000 0.00008 0.00000 0.00008 2.04981 A21 2.10024 0.00002 -0.00005 0.00000 -0.00005 2.10020 A22 1.72975 0.00000 -0.00001 0.00000 -0.00001 1.72974 A23 1.73509 -0.00001 0.00012 0.00000 0.00012 1.73521 A24 1.73577 -0.00001 -0.00008 0.00000 -0.00008 1.73570 A25 3.14191 -0.00004 -0.00053 0.00000 -0.00053 3.14138 A26 3.14236 -0.00006 -0.00077 0.00000 -0.00077 3.14159 A27 3.14144 0.00005 0.00036 0.00000 0.00036 3.14181 A28 3.14141 0.00003 -0.00002 0.00000 -0.00002 3.14140 A29 3.14041 -0.00001 0.00006 0.00000 0.00006 3.14047 A30 3.12405 -0.00002 0.00025 0.00000 0.00025 3.12430 A31 3.12363 -0.00001 0.00009 0.00000 0.00009 3.12372 A32 3.14071 0.00001 -0.00024 0.00000 -0.00024 3.14046 D1 2.08860 0.00001 -0.00036 0.00000 -0.00036 2.08824 D2 -2.13734 0.00001 -0.00049 0.00000 -0.00049 -2.13783 D3 -0.02791 0.00001 -0.00031 0.00000 -0.00031 -0.02822 D4 -2.63122 0.00000 -0.00025 0.00000 -0.00025 -2.63147 D5 -0.57397 0.00000 -0.00038 0.00000 -0.00038 -0.57435 D6 1.53546 0.00000 -0.00020 0.00000 -0.00020 1.53526 D7 0.52642 0.00000 -0.00028 0.00000 -0.00028 0.52613 D8 2.58366 0.00000 -0.00041 0.00000 -0.00041 2.58325 D9 -1.59009 0.00000 -0.00023 0.00000 -0.00023 -1.59032 D10 -1.05213 0.00001 -0.00017 0.00000 -0.00017 -1.05229 D11 1.00512 0.00001 -0.00029 0.00000 -0.00029 1.00482 D12 3.11455 0.00001 -0.00012 0.00000 -0.00012 3.11443 D13 -2.04498 0.00001 -0.00052 0.00000 -0.00052 -2.04551 D14 -0.00686 0.00000 -0.00054 0.00000 -0.00054 -0.00741 D15 2.11995 0.00000 -0.00062 0.00000 -0.00062 2.11933 D16 -0.00676 0.00000 -0.00068 0.00000 -0.00068 -0.00743 D17 2.03136 -0.00001 -0.00070 0.00000 -0.00070 2.03067 D18 -2.12501 -0.00002 -0.00077 0.00000 -0.00077 -2.12579 D19 2.11035 0.00002 -0.00049 0.00000 -0.00049 2.10986 D20 -2.13472 0.00000 -0.00051 0.00000 -0.00051 -2.13523 D21 -0.00791 0.00000 -0.00059 0.00000 -0.00059 -0.00850 D22 2.13052 -0.00001 -0.00019 0.00000 -0.00019 2.13033 D23 -2.09552 -0.00001 -0.00019 0.00000 -0.00019 -2.09571 D24 0.02010 -0.00001 -0.00027 0.00000 -0.00027 0.01983 D25 0.56715 0.00000 -0.00031 0.00000 -0.00031 0.56684 D26 2.62430 0.00000 -0.00030 0.00000 -0.00030 2.62400 D27 -1.54327 0.00000 -0.00038 0.00000 -0.00038 -1.54365 D28 -2.59049 0.00000 -0.00027 0.00000 -0.00027 -2.59076 D29 -0.53334 0.00000 -0.00027 0.00000 -0.00027 -0.53361 D30 1.58227 0.00000 -0.00035 0.00000 -0.00035 1.58193 D31 -1.01194 -0.00001 -0.00039 0.00000 -0.00039 -1.01233 D32 1.04521 -0.00001 -0.00038 0.00000 -0.00038 1.04483 D33 -3.12236 -0.00001 -0.00046 0.00000 -0.00046 -3.12282 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001217 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-3.518024D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0598 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0604 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0604 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0601 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4448 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4447 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1722 -DE/DX = 0.0 ! ! R8 R(4,5) 1.1727 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1726 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1733 -DE/DX = 0.0 ! ! R11 R(10,15) 2.2414 -DE/DX = 0.0 ! ! R12 R(10,16) 2.2416 -DE/DX = 0.0 ! ! R13 R(10,17) 2.2405 -DE/DX = 0.0 ! ! R14 R(11,12) 2.2416 -DE/DX = 0.0 ! ! R15 R(11,13) 2.2414 -DE/DX = 0.0 ! ! R16 R(11,14) 2.2404 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.5761 -DE/DX = 0.0 ! ! A2 A(2,1,6) 89.5043 -DE/DX = 0.0 ! ! A3 A(2,1,10) 91.2579 -DE/DX = 0.0 ! ! A4 A(2,1,11) 91.2494 -DE/DX = 0.0 ! ! A5 A(4,1,8) 90.4735 -DE/DX = 0.0 ! ! A6 A(4,1,10) 89.9183 -DE/DX = 0.0 ! ! A7 A(4,1,11) 89.9359 -DE/DX = 0.0001 ! ! A8 A(6,1,8) 90.446 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.1067 -DE/DX = 0.0 ! ! A10 A(6,1,11) 90.0793 -DE/DX = 0.0 ! ! A11 A(8,1,10) 88.7482 -DE/DX = 0.0 ! ! A12 A(8,1,11) 88.7446 -DE/DX = 0.0 ! ! A13 A(1,10,15) 117.4868 -DE/DX = 0.0 ! ! A14 A(1,10,16) 117.1625 -DE/DX = 0.0 ! ! A15 A(1,10,17) 120.328 -DE/DX = 0.0 ! ! A16 A(15,10,16) 99.107 -DE/DX = 0.0 ! ! A17 A(15,10,17) 99.4605 -DE/DX = 0.0 ! ! A18 A(16,10,17) 99.4054 -DE/DX = 0.0 ! ! A19 A(1,11,12) 117.2005 -DE/DX = 0.0 ! ! A20 A(1,11,13) 117.4411 -DE/DX = 0.0 ! ! A21 A(1,11,14) 120.335 -DE/DX = 0.0 ! ! A22 A(12,11,13) 99.1076 -DE/DX = 0.0 ! ! A23 A(12,11,14) 99.4136 -DE/DX = 0.0 ! ! A24 A(13,11,14) 99.4526 -DE/DX = 0.0 ! ! A25 L(1,2,3,11,-1) 180.018 -DE/DX = 0.0 ! ! A26 L(1,4,5,11,-1) 180.0439 -DE/DX = -0.0001 ! ! A27 L(1,6,7,10,-1) 179.9915 -DE/DX = 0.0001 ! ! A28 L(1,8,9,10,-1) 179.9896 -DE/DX = 0.0 ! ! A29 L(1,2,3,11,-2) 179.9325 -DE/DX = 0.0 ! ! A30 L(1,4,5,11,-2) 178.9947 -DE/DX = 0.0 ! ! A31 L(1,6,7,10,-2) 178.971 -DE/DX = 0.0 ! ! A32 L(1,8,9,10,-2) 179.9492 -DE/DX = 0.0 ! ! D1 D(2,1,10,15) 119.668 -DE/DX = 0.0 ! ! D2 D(2,1,10,16) -122.4605 -DE/DX = 0.0 ! ! D3 D(2,1,10,17) -1.5989 -DE/DX = 0.0 ! ! D4 D(4,1,10,15) -150.7578 -DE/DX = 0.0 ! ! D5 D(4,1,10,16) -32.8863 -DE/DX = 0.0 ! ! D6 D(4,1,10,17) 87.9753 -DE/DX = 0.0 ! ! D7 D(6,1,10,15) 30.1614 -DE/DX = 0.0 ! ! D8 D(6,1,10,16) 148.0329 -DE/DX = 0.0 ! ! D9 D(6,1,10,17) -91.1055 -DE/DX = 0.0 ! ! D10 D(8,1,10,15) -60.2824 -DE/DX = 0.0 ! ! D11 D(8,1,10,16) 57.5891 -DE/DX = 0.0 ! ! D12 D(8,1,10,17) 178.4507 -DE/DX = 0.0 ! ! D13 D(15,10,11,12) -117.169 -DE/DX = 0.0 ! ! D14 D(15,10,11,13) -0.3931 -DE/DX = 0.0 ! ! D15 D(15,10,11,14) 121.464 -DE/DX = 0.0 ! ! D16 D(16,10,11,12) -0.3872 -DE/DX = 0.0 ! ! D17 D(16,10,11,13) 116.3886 -DE/DX = 0.0 ! ! D18 D(16,10,11,14) -121.7542 -DE/DX = 0.0 ! ! D19 D(17,10,11,12) 120.9139 -DE/DX = 0.0 ! ! D20 D(17,10,11,13) -122.3103 -DE/DX = 0.0 ! ! D21 D(17,10,11,14) -0.4531 -DE/DX = 0.0 ! ! D22 D(2,1,11,12) 122.0699 -DE/DX = 0.0 ! ! D23 D(2,1,11,13) -120.0643 -DE/DX = 0.0 ! ! D24 D(2,1,11,14) 1.1517 -DE/DX = 0.0 ! ! D25 D(4,1,11,12) 32.4953 -DE/DX = 0.0 ! ! D26 D(4,1,11,13) 150.3611 -DE/DX = 0.0 ! ! D27 D(4,1,11,14) -88.4229 -DE/DX = 0.0 ! ! D28 D(6,1,11,12) -148.4242 -DE/DX = 0.0 ! ! D29 D(6,1,11,13) -30.5583 -DE/DX = 0.0 ! ! D30 D(6,1,11,14) 90.6576 -DE/DX = 0.0 ! ! D31 D(8,1,11,12) -57.9798 -DE/DX = 0.0 ! ! D32 D(8,1,11,13) 59.8861 -DE/DX = 0.0 ! ! D33 D(8,1,11,14) -178.8979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000615 -0.004714 0.037244 2 6 0 0.029108 -1.014218 1.832485 3 8 0 0.044958 -1.587794 2.854632 4 6 0 -0.003421 -1.808096 -0.959284 5 8 0 -0.006143 -2.842019 -1.512616 6 6 0 0.005282 1.782425 1.062569 7 8 0 0.007726 2.791435 1.660010 8 6 0 -0.027658 1.006468 -1.757344 9 8 0 -0.043974 1.583093 -2.779066 10 15 0 -2.444066 0.006026 0.020504 11 15 0 2.443787 0.030864 -0.042688 12 17 0 3.424413 -0.908277 -1.826259 13 17 0 3.446308 2.034775 -0.100745 14 17 0 3.643368 -0.933665 1.585279 15 17 0 -3.469729 1.998907 0.002399 16 17 0 -3.459466 -0.931642 -1.744315 17 17 0 -3.591083 -0.983490 1.671243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059806 0.000000 3 O 3.231994 1.172188 0.000000 4 C 2.060406 2.902633 3.820580 0.000000 5 O 3.233019 3.812060 4.544067 1.172680 0.000000 6 C 2.060383 2.900785 3.817256 4.120657 5.293127 7 O 3.232935 3.809619 4.539401 5.293063 6.465412 8 C 2.060057 4.119862 5.292050 2.925622 3.856320 9 O 3.233376 5.293182 6.465369 3.848820 4.602927 10 P 2.444762 3.231217 4.094849 3.194960 4.050343 11 P 2.444738 3.230967 4.094985 3.195427 4.051704 12 Cl 4.001432 4.992567 5.813192 3.648474 3.950499 13 Cl 4.006414 4.971015 5.781561 5.235015 6.139700 14 Cl 4.065588 3.623599 3.871395 4.531942 5.153416 15 Cl 4.007368 4.966890 5.775178 5.237690 6.142170 16 Cl 4.000664 4.997046 5.819092 3.650848 3.953310 17 Cl 4.065495 3.623910 3.871225 4.524485 5.142264 6 7 8 9 10 6 C 0.000000 7 O 1.172622 0.000000 8 C 2.924910 3.855602 0.000000 9 O 3.847118 4.600887 1.173320 0.000000 10 P 3.200124 4.056817 3.162381 4.010632 0.000000 11 P 3.199354 4.056394 3.162260 4.010753 4.888324 12 Cl 5.222610 6.125006 3.948138 4.375440 6.219768 13 Cl 3.641105 3.936578 3.983739 4.422611 6.231134 14 Cl 4.570125 5.205752 5.330448 6.243242 6.355186 15 Cl 3.639577 3.932997 3.991175 4.432296 2.241403 16 Cl 5.220080 6.121450 3.941287 4.365797 2.241616 17 Cl 4.577620 5.215516 5.330397 6.242962 2.240475 11 12 13 14 15 11 P 0.000000 12 Cl 2.241593 0.000000 13 Cl 2.241445 3.411661 0.000000 14 Cl 2.240443 3.418651 3.419524 0.000000 15 Cl 6.232567 7.702266 6.916899 7.855038 0.000000 16 Cl 6.218549 6.884406 7.693547 7.844517 3.411632 17 Cl 6.355008 7.839346 7.859690 7.235132 3.419716 16 17 16 Cl 0.000000 17 Cl 3.418486 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 -0.000035 0.055184 0.004812 2 6 0 -0.000171 2.114533 0.048222 3 8 0 0.000118 3.286438 0.073971 4 6 0 0.000542 0.113846 -2.054758 5 8 0 0.001512 0.162972 -3.226409 6 6 0 -0.000787 0.029583 2.065036 7 8 0 -0.000783 0.031098 3.237658 8 6 0 -0.000119 -2.004452 -0.036820 9 8 0 0.000047 -3.177548 -0.059728 10 15 0 2.444139 0.001754 0.000489 11 15 0 -2.444186 0.001809 -0.000127 12 17 0 -3.442797 -1.043030 -1.713552 13 17 0 -3.457768 -1.053124 1.698061 14 17 0 -3.617683 1.910340 -0.000603 15 17 0 3.459116 -1.041010 1.705291 16 17 0 3.441594 -1.055085 -1.706267 17 17 0 3.617435 1.910385 -0.014785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991966 0.1332147 0.1331198 ********************************************************************** 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 -19.28311 -19.28305 -19.28283 -10.37114 Alpha occ. eigenvalues -- -10.37095 -10.37075 -10.37074 -2.53011 -1.55952 Alpha occ. eigenvalues -- -1.55489 -1.55470 -1.20139 -1.20054 -1.19994 Alpha occ. eigenvalues -- -1.19979 -0.90484 -0.90410 -0.85124 -0.85122 Alpha occ. eigenvalues -- -0.85061 -0.85059 -0.67900 -0.66681 -0.62326 Alpha occ. eigenvalues -- -0.60730 -0.59714 -0.59685 -0.52218 -0.51373 Alpha occ. eigenvalues -- -0.50931 -0.50729 -0.50698 -0.50443 -0.50130 Alpha occ. eigenvalues -- -0.50114 -0.49717 -0.49046 -0.47151 -0.47104 Alpha occ. eigenvalues -- -0.46719 -0.46510 -0.46467 -0.44296 -0.44275 Alpha occ. eigenvalues -- -0.43794 -0.37767 -0.37751 -0.37747 -0.37741 Alpha occ. eigenvalues -- -0.36849 -0.35885 -0.35845 -0.35840 -0.35792 Alpha occ. eigenvalues -- -0.35263 -0.35257 -0.35088 -0.29550 -0.29491 Alpha occ. eigenvalues -- -0.29423 Alpha virt. eigenvalues -- -0.18306 -0.16606 -0.14272 -0.14203 -0.10849 Alpha virt. eigenvalues -- -0.10630 -0.10067 -0.10032 -0.09853 -0.08864 Alpha virt. eigenvalues -- -0.05060 -0.03731 -0.03701 -0.02655 -0.01548 Alpha virt. eigenvalues -- 0.00913 0.01922 0.01939 0.02446 0.04419 Alpha virt. eigenvalues -- 0.19281 0.21690 0.21825 0.22083 0.22372 Alpha virt. eigenvalues -- 0.26683 0.27163 0.29703 0.29757 0.30812 Alpha virt. eigenvalues -- 0.31692 0.32361 0.34949 0.35003 0.37042 Alpha virt. eigenvalues -- 0.42295 0.43778 0.43857 0.45963 0.46561 Alpha virt. eigenvalues -- 0.49122 0.50130 0.52818 0.53578 0.54337 Alpha virt. eigenvalues -- 0.56080 0.56094 0.56869 0.62379 0.62954 Alpha virt. eigenvalues -- 0.64070 0.64103 0.65723 0.66266 0.66312 Alpha virt. eigenvalues -- 0.66334 0.66766 0.67476 0.68155 0.68896 Alpha virt. eigenvalues -- 0.71662 0.72022 0.72243 0.72372 0.72464 Alpha virt. eigenvalues -- 0.73581 0.76092 0.76401 0.77713 0.78451 Alpha virt. eigenvalues -- 0.78797 0.79070 0.79704 0.80218 0.82242 Alpha virt. eigenvalues -- 0.82794 0.86435 0.89030 0.89339 0.91803 Alpha virt. eigenvalues -- 0.92702 1.16143 1.20562 1.20906 1.66927 Alpha virt. eigenvalues -- 1.74723 1.74876 1.76674 6.01871 6.17210 Alpha virt. eigenvalues -- 6.27176 6.56713 6.78192 7.88060 12.42317 Alpha virt. eigenvalues -- 15.96803 17.25227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.316116 -0.055136 0.010123 -0.015466 0.009883 -0.019581 2 C -0.055136 5.381572 0.597808 0.007562 -0.000630 0.007232 3 O 0.010123 0.597808 7.473150 -0.000530 0.000041 -0.000553 4 C -0.015466 0.007562 -0.000530 5.327262 0.596318 -0.012636 5 O 0.009883 -0.000630 0.000041 0.596318 7.478643 0.000029 6 C -0.019581 0.007232 -0.000553 -0.012636 0.000029 5.333148 7 O 0.009859 -0.000639 0.000042 0.000029 0.000000 0.596522 8 C 0.008509 -0.012333 0.000028 0.012049 -0.000243 0.011769 9 O 0.010338 0.000029 0.000000 -0.000347 0.000030 -0.000373 10 P -0.009686 -0.003906 -0.001193 -0.006214 -0.001144 -0.005827 11 P -0.009701 -0.003926 -0.001192 -0.006170 -0.001144 -0.005900 12 Cl -0.057972 0.000315 0.000000 0.002287 0.000031 0.000138 13 Cl -0.057590 0.000328 0.000000 0.000129 0.000000 0.002302 14 Cl -0.052754 0.002684 -0.000018 0.000703 0.000007 0.000655 15 Cl -0.057517 0.000332 0.000000 0.000126 0.000000 0.002294 16 Cl -0.058013 0.000310 0.000000 0.002276 0.000033 0.000141 17 Cl -0.052745 0.002669 -0.000017 0.000710 0.000008 0.000647 7 8 9 10 11 12 1 Mo 0.009859 0.008509 0.010338 -0.009686 -0.009701 -0.057972 2 C -0.000639 -0.012333 0.000029 -0.003906 -0.003926 0.000315 3 O 0.000042 0.000028 0.000000 -0.001193 -0.001192 0.000000 4 C 0.000029 0.012049 -0.000347 -0.006214 -0.006170 0.002287 5 O 0.000000 -0.000243 0.000030 -0.001144 -0.001144 0.000031 6 C 0.596522 0.011769 -0.000373 -0.005827 -0.005900 0.000138 7 O 7.478032 -0.000256 0.000030 -0.001150 -0.001146 0.000000 8 C -0.000256 5.289539 0.594721 -0.008852 -0.008864 0.001961 9 O 0.000030 0.594721 7.483479 -0.001140 -0.001139 0.000061 10 P -0.001150 -0.008852 -0.001140 4.254053 -0.004789 0.000048 11 P -0.001146 -0.008864 -0.001139 -0.004789 4.254102 0.162426 12 Cl 0.000000 0.001961 0.000061 0.000048 0.162426 7.079234 13 Cl 0.000023 0.001870 0.000057 0.000046 0.162752 -0.034029 14 Cl 0.000006 0.000065 0.000000 0.000031 0.167439 -0.033820 15 Cl 0.000023 0.001856 0.000056 0.162836 0.000046 0.000000 16 Cl 0.000000 0.001970 0.000062 0.162348 0.000048 0.000000 17 Cl 0.000005 0.000065 0.000000 0.167426 0.000031 0.000000 13 14 15 16 17 1 Mo -0.057590 -0.052754 -0.057517 -0.058013 -0.052745 2 C 0.000328 0.002684 0.000332 0.000310 0.002669 3 O 0.000000 -0.000018 0.000000 0.000000 -0.000017 4 C 0.000129 0.000703 0.000126 0.002276 0.000710 5 O 0.000000 0.000007 0.000000 0.000033 0.000008 6 C 0.002302 0.000655 0.002294 0.000141 0.000647 7 O 0.000023 0.000006 0.000023 0.000000 0.000005 8 C 0.001870 0.000065 0.001856 0.001970 0.000065 9 O 0.000057 0.000000 0.000056 0.000062 0.000000 10 P 0.000046 0.000031 0.162836 0.162348 0.167426 11 P 0.162752 0.167439 0.000046 0.000048 0.000031 12 Cl -0.034029 -0.033820 0.000000 0.000000 0.000000 13 Cl 7.078183 -0.033778 0.000000 0.000000 0.000000 14 Cl -0.033778 7.064073 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.077956 -0.034034 -0.033769 16 Cl 0.000000 0.000000 -0.034034 7.079452 -0.033825 17 Cl 0.000000 0.000000 -0.033769 -0.033825 7.064120 Mulliken atomic charges: 1 1 Mo 0.081332 2 C 0.075731 3 O -0.077688 4 C 0.091910 5 O -0.081859 6 C 0.089994 7 O -0.081381 8 C 0.106145 9 O -0.085862 10 P 0.297113 11 P 0.297127 12 Cl -0.120678 13 Cl -0.120293 14 Cl -0.115293 15 Cl -0.120205 16 Cl -0.120767 17 Cl -0.115325 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081332 2 C 0.075731 3 O -0.077688 4 C 0.091910 5 O -0.081859 6 C 0.089994 7 O -0.081381 8 C 0.106145 9 O -0.085862 10 P 0.297113 11 P 0.297127 12 Cl -0.120678 13 Cl -0.120293 14 Cl -0.115293 15 Cl -0.120205 16 Cl -0.120767 17 Cl -0.115325 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4591.5307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.2989 Z= 0.0254 Tot= 0.3000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.7062 YY= -173.1328 ZZ= -173.2902 XY= -0.0018 XZ= 0.0070 YZ= -0.0090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3298 YY= 2.2436 ZZ= 2.0862 XY= -0.0018 XZ= 0.0070 YZ= -0.0090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= -1.3567 ZZZ= 0.0348 XYY= -0.0060 XXY= 1.8617 XXZ= 0.1487 XZZ= -0.0096 YZZ= 2.0380 YYZ= 0.0247 XYZ= -0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6735.0821 YYYY= -2110.4761 ZZZZ= -2105.3111 XXXY= -0.0137 XXXZ= 0.0141 YYYX= -0.0075 YYYZ= -4.1143 ZZZX= 0.0528 ZZZY= 4.0319 XXYY= -1428.2125 XXZZ= -1430.4923 YYZZ= -636.7187 XXYZ= -0.1273 YYXZ= 0.0091 ZZXY= -0.0028 N-N= 9.959980863109D+02 E-N=-3.394760650972D+03 KE= 5.115343984361D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\28-O ct-2011\0\\# opt rb3lyp/lanl2dz geom=connectivity\\Trans optimisation\ \0,1\Mo,0.000615256,-0.0047138543,0.0372440749\C,0.0291080494,-1.01421 79004,1.8324852809\O,0.0449576954,-1.5877944482,2.8546320584\C,-0.0034 208546,-1.8080964512,-0.9592839932\O,-0.0061433581,-2.8420186294,-1.51 26162044\C,0.0052815245,1.7824253193,1.0625686279\O,0.0077255003,2.791 4350505,1.6600104515\C,-0.0276579966,1.0064684923,-1.7573435277\O,-0.0 439743934,1.5830930889,-2.7790660021\P,-2.4440656102,0.0060261154,0.02 05035566\P,2.4437871019,0.0308642166,-0.0426876948\Cl,3.4244126643,-0. 9082770429,-1.8262586918\Cl,3.4463081726,2.0347747141,-0.1007451376\Cl ,3.6433676753,-0.933665389,1.5852790872\Cl,-3.4697287913,1.9989068743, 0.0023994889\Cl,-3.4594656214,-0.9316422169,-1.7443149548\Cl,-3.591082 5241,-0.9834899389,1.6712428002\\Version=EM64L-G09RevB.01\State=1-A\HF =-623.5760425\RMSD=8.475e-09\RMSF=2.342e-05\Dipole=0.0023471,-0.051181 8,0.1063121\Quadrupole=-3.2181406,1.5869439,1.6311967,-0.0308546,0.061 2054,-0.0540604\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 1 hours 6 minutes 12.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 28 15:34:38 2011.