Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/21076/Gau-12587.inp -scrdir=/home/scan-user-1/run/21076/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 12588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 4-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3214623.cx1/rwf %NoSave ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- Cis --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00128 1.03458 0. C -1.24473 2.68684 -0.41152 C 1.44741 2.32659 0.69076 C -0.73627 0.98662 1.92399 C 1.26028 -0.58989 0.46373 O -1.93912 3.63502 -0.61339 O 2.26903 3.07272 1.1326 O -1.12807 0.98846 3.05226 O 1.98143 -1.49335 0.75645 P 1.06261 1.23828 -2.28229 P -1.82885 -0.55474 -0.71947 Cl 0.23366 3.02399 -3.67109 Cl 1.20567 -0.44198 -3.97411 Cl -1.50652 -2.93203 -0.66841 Cl 3.37425 1.91683 -2.30592 Cl -2.54983 -0.40309 -3.00869 Cl -4.00849 -0.48511 0.28169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1084 estimate D2E/DX2 ! ! R2 R(1,3) 2.0604 estimate D2E/DX2 ! ! R3 R(1,4) 2.0602 estimate D2E/DX2 ! ! R4 R(1,5) 2.1084 estimate D2E/DX2 ! ! R5 R(1,10) 2.5263 estimate D2E/DX2 ! ! R6 R(1,11) 2.5266 estimate D2E/DX2 ! ! R7 R(2,6) 1.1925 estimate D2E/DX2 ! ! R8 R(3,7) 1.1946 estimate D2E/DX2 ! ! R9 R(4,8) 1.1944 estimate D2E/DX2 ! ! R10 R(5,9) 1.1925 estimate D2E/DX2 ! ! R11 R(10,12) 2.4093 estimate D2E/DX2 ! ! R12 R(10,13) 2.3887 estimate D2E/DX2 ! ! R13 R(10,15) 2.4093 estimate D2E/DX2 ! ! R14 R(11,14) 2.3996 estimate D2E/DX2 ! ! R15 R(11,16) 2.4048 estimate D2E/DX2 ! ! R16 R(11,17) 2.3996 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.3522 estimate D2E/DX2 ! ! A2 A(2,1,4) 89.4341 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.5068 estimate D2E/DX2 ! ! A4 A(2,1,11) 90.6177 estimate D2E/DX2 ! ! A5 A(3,1,4) 87.2683 estimate D2E/DX2 ! ! A6 A(3,1,5) 89.3522 estimate D2E/DX2 ! ! A7 A(3,1,10) 87.4905 estimate D2E/DX2 ! ! A8 A(4,1,5) 89.4341 estimate D2E/DX2 ! ! A9 A(4,1,11) 89.6126 estimate D2E/DX2 ! ! A10 A(5,1,10) 90.5068 estimate D2E/DX2 ! ! A11 A(5,1,11) 90.6177 estimate D2E/DX2 ! ! A12 A(10,1,11) 95.6285 estimate D2E/DX2 ! ! A13 A(1,10,12) 115.8251 estimate D2E/DX2 ! ! A14 A(1,10,13) 127.4701 estimate D2E/DX2 ! ! A15 A(1,10,15) 115.8252 estimate D2E/DX2 ! ! A16 A(12,10,13) 97.6834 estimate D2E/DX2 ! ! A17 A(12,10,15) 96.6451 estimate D2E/DX2 ! ! A18 A(13,10,15) 97.6834 estimate D2E/DX2 ! ! A19 A(1,11,14) 121.3304 estimate D2E/DX2 ! ! A20 A(1,11,16) 116.6321 estimate D2E/DX2 ! ! A21 A(1,11,17) 121.3304 estimate D2E/DX2 ! ! A22 A(14,11,16) 97.0657 estimate D2E/DX2 ! ! A23 A(14,11,17) 98.157 estimate D2E/DX2 ! ! A24 A(16,11,17) 97.0657 estimate D2E/DX2 ! ! A25 L(1,2,6,10,-1) 181.0961 estimate D2E/DX2 ! ! A26 L(1,3,7,10,-1) 182.1731 estimate D2E/DX2 ! ! A27 L(1,4,8,11,-1) 182.2607 estimate D2E/DX2 ! ! A28 L(1,5,9,10,-1) 181.0961 estimate D2E/DX2 ! ! A29 L(1,2,6,10,-2) 181.6754 estimate D2E/DX2 ! ! A30 L(1,3,7,10,-2) 180.0001 estimate D2E/DX2 ! ! A31 L(1,4,8,11,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,5,9,10,-2) 178.3246 estimate D2E/DX2 ! ! D1 D(2,1,10,12) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,10,13) -123.9247 estimate D2E/DX2 ! ! D3 D(2,1,10,15) 112.1506 estimate D2E/DX2 ! ! D4 D(3,1,10,12) -89.3293 estimate D2E/DX2 ! ! D5 D(3,1,10,13) 146.746 estimate D2E/DX2 ! ! D6 D(3,1,10,15) 22.8213 estimate D2E/DX2 ! ! D7 D(5,1,10,12) -178.6587 estimate D2E/DX2 ! ! D8 D(5,1,10,13) 57.4167 estimate D2E/DX2 ! ! D9 D(5,1,10,15) -66.5081 estimate D2E/DX2 ! ! D10 D(11,1,10,12) 90.6707 estimate D2E/DX2 ! ! D11 D(11,1,10,13) -33.254 estimate D2E/DX2 ! ! D12 D(11,1,10,15) -157.1787 estimate D2E/DX2 ! ! D13 D(2,1,11,14) 180.0 estimate D2E/DX2 ! ! D14 D(2,1,11,16) 62.202 estimate D2E/DX2 ! ! D15 D(2,1,11,17) -55.5961 estimate D2E/DX2 ! ! D16 D(4,1,11,14) -90.5701 estimate D2E/DX2 ! ! D17 D(4,1,11,16) 151.6318 estimate D2E/DX2 ! ! D18 D(4,1,11,17) 33.8338 estimate D2E/DX2 ! ! D19 D(5,1,11,14) -1.1403 estimate D2E/DX2 ! ! D20 D(5,1,11,16) -118.9383 estimate D2E/DX2 ! ! D21 D(5,1,11,17) 123.2637 estimate D2E/DX2 ! ! D22 D(10,1,11,14) 89.4299 estimate D2E/DX2 ! ! D23 D(10,1,11,16) -28.3682 estimate D2E/DX2 ! ! D24 D(10,1,11,17) -146.1662 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.001282 1.034577 0.000000 2 6 0 -1.244726 2.686845 -0.411521 3 6 0 1.447410 2.326587 0.690765 4 6 0 -0.736266 0.986616 1.923994 5 6 0 1.260281 -0.589892 0.463732 6 8 0 -1.939121 3.635020 -0.613395 7 8 0 2.269035 3.072722 1.132597 8 8 0 -1.128068 0.988462 3.052260 9 8 0 1.981427 -1.493352 0.756451 10 15 0 1.062608 1.238278 -2.282290 11 15 0 -1.828847 -0.554744 -0.719475 12 17 0 0.233661 3.023989 -3.671088 13 17 0 1.205669 -0.441982 -3.974107 14 17 0 -1.506516 -2.932035 -0.668408 15 17 0 3.374250 1.916828 -2.305922 16 17 0 -2.549828 -0.403087 -3.008686 17 17 0 -4.008488 -0.485110 0.281688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108433 0.000000 3 C 2.060377 2.931282 0.000000 4 C 2.060158 2.933247 2.843381 0.000000 5 C 2.108433 4.216412 2.931282 2.933248 0.000000 6 O 3.300573 1.192466 3.857645 3.859954 5.407982 7 O 3.254404 3.857423 1.194571 3.742990 3.857422 8 O 3.253931 3.859519 3.741701 1.194361 3.859520 9 O 3.300573 5.407982 3.857645 3.859955 1.192466 10 P 2.526302 3.304832 3.189286 4.581714 3.304832 11 P 2.526575 3.308161 4.585271 3.249223 3.308161 12 Cl 4.182086 3.595006 4.580973 6.032958 5.586665 13 Cl 4.408002 5.337229 5.429958 6.371781 4.440640 14 Cl 4.294940 5.630837 6.182729 4.761266 3.797702 15 Cl 4.182088 5.051398 3.586189 5.971082 4.292260 16 Cl 4.196922 4.242197 6.092206 5.436139 5.158441 17 Cl 4.294939 4.263827 6.151407 3.945959 5.272955 6 7 8 9 10 6 O 0.000000 7 O 4.590560 0.000000 8 O 4.593376 4.423749 0.000000 9 O 6.599044 4.590560 4.593376 0.000000 10 P 4.188074 4.059815 5.772252 4.188075 0.000000 11 P 4.192558 5.777656 4.135041 4.192557 3.744040 12 Cl 3.800503 5.217327 7.155493 6.562328 2.409290 13 Cl 6.148662 6.289858 7.540712 4.907684 2.388720 14 Cl 6.581518 7.318163 5.418200 4.033085 5.157181 15 Cl 5.835131 3.792229 7.059947 4.790345 2.409290 16 Cl 4.734627 7.242438 6.379097 5.991428 4.033786 17 Cl 4.696694 7.265639 4.259613 6.092704 5.938019 11 12 13 14 15 11 P 0.000000 12 Cl 5.076740 0.000000 13 Cl 4.451251 3.612419 0.000000 14 Cl 2.399586 6.893367 4.948126 0.000000 15 Cl 5.974755 3.598998 3.612419 7.072114 0.000000 16 Cl 2.404850 4.464464 3.877797 3.600136 6.400827 17 Cl 2.399586 6.777466 6.730608 3.626291 8.183511 16 17 16 Cl 0.000000 17 Cl 3.600136 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 0.002997 1.064418 -0.021830 2 6 0 -0.013350 1.079714 2.086484 3 6 0 -1.491095 2.483165 -0.020411 4 6 0 1.348729 2.624187 -0.002363 5 6 0 0.011915 1.110536 -2.129739 6 8 0 -0.024194 1.123237 3.278107 7 8 0 -2.325531 3.337983 -0.019163 8 8 0 2.092628 3.558524 0.008925 9 8 0 0.015349 1.171476 -3.320642 10 15 0 -1.815058 -0.689526 -0.045545 11 15 0 1.927098 -0.573085 -0.022271 12 17 0 -2.600985 -1.415782 2.113053 13 17 0 -1.753838 -2.831801 -1.100482 14 17 0 2.876356 -1.382295 -2.072174 15 17 0 -3.953188 0.026506 -0.894294 16 17 0 1.516037 -2.719649 0.981020 17 17 0 3.973872 -0.093553 1.134786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2168328 0.1606926 0.1382692 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.7543453524 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3144 LenP2D= 12053. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.541162793 A.U. after 23 cycles Convg = 0.4794D-09 -V/T = 2.2213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29761 -19.29635 -19.29581 -19.29482 -10.39089 Alpha occ. eigenvalues -- -10.39024 -10.38973 -10.38857 -2.55140 -1.57767 Alpha occ. eigenvalues -- -1.57719 -1.57316 -1.20142 -1.19982 -1.19920 Alpha occ. eigenvalues -- -1.19783 -0.86455 -0.86241 -0.83161 -0.83019 Alpha occ. eigenvalues -- -0.82768 -0.82662 -0.68369 -0.67283 -0.63101 Alpha occ. eigenvalues -- -0.61677 -0.61452 -0.60988 -0.52557 -0.51600 Alpha occ. eigenvalues -- -0.51572 -0.51384 -0.50965 -0.50735 -0.50076 Alpha occ. eigenvalues -- -0.49992 -0.49902 -0.49658 -0.49438 -0.46687 Alpha occ. eigenvalues -- -0.44836 -0.44053 -0.43768 -0.43506 -0.42633 Alpha occ. eigenvalues -- -0.42481 -0.36494 -0.36288 -0.36058 -0.35979 Alpha occ. eigenvalues -- -0.35431 -0.35250 -0.35055 -0.34874 -0.34597 Alpha occ. eigenvalues -- -0.34450 -0.34241 -0.33978 -0.30889 -0.30718 Alpha occ. eigenvalues -- -0.30615 Alpha virt. eigenvalues -- -0.20557 -0.20445 -0.16881 -0.16573 -0.15922 Alpha virt. eigenvalues -- -0.15444 -0.11776 -0.11703 -0.09143 -0.08805 Alpha virt. eigenvalues -- -0.08348 -0.07657 -0.06044 -0.05940 -0.03304 Alpha virt. eigenvalues -- -0.02766 0.00845 0.01398 0.02313 0.05032 Alpha virt. eigenvalues -- 0.16334 0.19459 0.20176 0.21015 0.23424 Alpha virt. eigenvalues -- 0.23513 0.25609 0.26058 0.27386 0.28039 Alpha virt. eigenvalues -- 0.31622 0.31904 0.34445 0.36157 0.38759 Alpha virt. eigenvalues -- 0.41055 0.42409 0.44144 0.45498 0.46400 Alpha virt. eigenvalues -- 0.46551 0.46790 0.50097 0.50581 0.51660 Alpha virt. eigenvalues -- 0.54687 0.54864 0.55217 0.61082 0.61207 Alpha virt. eigenvalues -- 0.61883 0.62954 0.63422 0.65472 0.66114 Alpha virt. eigenvalues -- 0.66882 0.67325 0.68225 0.68789 0.69112 Alpha virt. eigenvalues -- 0.70012 0.70470 0.70940 0.72169 0.72237 Alpha virt. eigenvalues -- 0.73693 0.74637 0.74951 0.75475 0.76966 Alpha virt. eigenvalues -- 0.77586 0.78931 0.79158 0.80210 0.80371 Alpha virt. eigenvalues -- 0.81635 0.83526 0.86737 0.87489 0.88632 Alpha virt. eigenvalues -- 0.92358 1.14699 1.15715 1.18425 1.58868 Alpha virt. eigenvalues -- 1.72475 1.73787 1.74591 5.64587 5.84454 Alpha virt. eigenvalues -- 5.91551 6.14012 6.47468 7.25984 11.03596 Alpha virt. eigenvalues -- 14.10855 16.54800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.816222 0.013402 0.037042 0.031895 0.021613 0.004013 2 C 0.013402 5.309468 -0.009204 -0.008223 -0.008368 0.593565 3 C 0.037042 -0.009204 5.342938 -0.015649 -0.006524 -0.000044 4 C 0.031895 -0.008223 -0.015649 5.352992 -0.007877 -0.000118 5 C 0.021613 -0.008368 -0.006524 -0.007877 5.302595 0.000009 6 O 0.004013 0.593565 -0.000044 -0.000118 0.000009 7.486128 7 O 0.003825 -0.000236 0.583472 -0.000547 -0.000068 0.000027 8 O 0.004920 -0.000058 -0.000398 0.580809 -0.000385 0.000025 9 O 0.004081 0.000008 -0.000078 -0.000089 0.591946 0.000000 10 P 0.051890 0.008260 -0.001795 -0.007496 0.008708 -0.000967 11 P 0.054618 0.008998 -0.007628 0.003503 0.008701 -0.000851 12 Cl -0.024872 0.000258 0.000037 0.000083 -0.000020 -0.000367 13 Cl -0.022498 0.000027 0.000049 0.000029 0.000146 0.000000 14 Cl -0.024460 -0.000020 0.000054 0.000117 0.001568 0.000000 15 Cl -0.025328 -0.000127 0.002609 0.000092 -0.000604 0.000000 16 Cl -0.026960 -0.000562 0.000064 0.000042 0.000005 0.000037 17 Cl -0.025198 -0.000145 0.000054 0.002014 -0.000044 0.000037 7 8 9 10 11 12 1 Mo 0.003825 0.004920 0.004081 0.051890 0.054618 -0.024872 2 C -0.000236 -0.000058 0.000008 0.008260 0.008998 0.000258 3 C 0.583472 -0.000398 -0.000078 -0.001795 -0.007628 0.000037 4 C -0.000547 0.580809 -0.000089 -0.007496 0.003503 0.000083 5 C -0.000068 -0.000385 0.591946 0.008708 0.008701 -0.000020 6 O 0.000027 0.000025 0.000000 -0.000967 -0.000851 -0.000367 7 O 7.498073 0.000045 0.000025 -0.001081 0.000024 0.000006 8 O 0.000045 7.503023 0.000029 0.000024 -0.000962 0.000000 9 O 0.000025 0.000029 7.490028 -0.000812 -0.001001 0.000000 10 P -0.001081 0.000024 -0.000812 4.060832 0.004457 0.165108 11 P 0.000024 -0.000962 -0.001001 0.004457 4.063784 -0.000131 12 Cl 0.000006 0.000000 0.000000 0.165108 -0.000131 7.046048 13 Cl 0.000000 0.000000 0.000024 0.169613 -0.000827 -0.019389 14 Cl 0.000000 0.000003 -0.000044 -0.000039 0.167527 0.000000 15 Cl -0.000453 0.000000 0.000031 0.164717 0.000026 -0.019484 16 Cl 0.000000 0.000000 0.000000 -0.002097 0.164090 -0.000049 17 Cl 0.000000 0.000002 0.000000 0.000032 0.165385 0.000000 13 14 15 16 17 1 Mo -0.022498 -0.024460 -0.025328 -0.026960 -0.025198 2 C 0.000027 -0.000020 -0.000127 -0.000562 -0.000145 3 C 0.000049 0.000054 0.002609 0.000064 0.000054 4 C 0.000029 0.000117 0.000092 0.000042 0.002014 5 C 0.000146 0.001568 -0.000604 0.000005 -0.000044 6 O 0.000000 0.000000 0.000000 0.000037 0.000037 7 O 0.000000 0.000000 -0.000453 0.000000 0.000000 8 O 0.000000 0.000003 0.000000 0.000000 0.000002 9 O 0.000024 -0.000044 0.000031 0.000000 0.000000 10 P 0.169613 -0.000039 0.164717 -0.002097 0.000032 11 P -0.000827 0.167527 0.000026 0.164090 0.165385 12 Cl -0.019389 0.000000 -0.019484 -0.000049 0.000000 13 Cl 7.017542 -0.000004 -0.019499 -0.000572 0.000000 14 Cl -0.000004 7.033356 0.000000 -0.019621 -0.019296 15 Cl -0.019499 0.000000 7.048428 0.000001 0.000000 16 Cl -0.000572 -0.019621 0.000001 7.048279 -0.019524 17 Cl 0.000000 -0.019296 0.000000 -0.019524 7.038011 Mulliken atomic charges: 1 1 Mo 0.105794 2 C 0.092957 3 C 0.075001 4 C 0.068422 5 C 0.088599 6 O -0.081495 7 O -0.083111 8 O -0.087077 9 O -0.084148 10 P 0.380649 11 P 0.370287 12 Cl -0.147228 13 Cl -0.124640 14 Cl -0.139140 15 Cl -0.150409 16 Cl -0.143133 17 Cl -0.141329 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.105794 2 C 0.092957 3 C 0.075001 4 C 0.068422 5 C 0.088599 6 O -0.081495 7 O -0.083111 8 O -0.087077 9 O -0.084148 10 P 0.380649 11 P 0.370287 12 Cl -0.147228 13 Cl -0.124640 14 Cl -0.139140 15 Cl -0.150409 16 Cl -0.143133 17 Cl -0.141329 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4960.1818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2894 Y= 3.1945 Z= -0.3583 Tot= 3.2275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.5249 YY= -173.1532 ZZ= -173.5886 XY= 0.5188 XZ= 0.3298 YZ= 0.5528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7693 YY= 3.6023 ZZ= 3.1670 XY= 0.5188 XZ= 0.3298 YZ= 0.5528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5493 YYY= 13.8322 ZZZ= 0.2207 XYY= -2.0727 XXY= 8.4692 XXZ= -0.6926 XZZ= -0.0136 YZZ= 7.3633 YYZ= -1.0042 XYZ= -1.9556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5169.5393 YYYY= -3249.0461 ZZZZ= -2243.5562 XXXY= 5.8988 XXXZ= 0.8166 YYYX= -4.2348 YYYZ= 3.3122 ZZZX= 1.5702 ZZZY= 4.1919 XXYY= -1445.2666 XXZZ= -1188.4307 YYZZ= -867.8682 XXYZ= 1.1056 YYXZ= -2.0513 ZZXY= -0.7371 N-N= 9.667543453524D+02 E-N=-3.335545463450D+03 KE= 5.105749459120D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3144 LenP2D= 12053. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.003758014 0.001240406 0.015829160 2 6 -0.017184182 0.022143416 -0.005153555 3 6 0.018551069 0.017339925 0.010010812 4 6 -0.008328244 0.001850201 0.023544804 5 6 0.016310393 -0.020323210 0.006341053 6 8 0.024692224 -0.033747917 0.007756997 7 8 -0.028484191 -0.025671993 -0.014781557 8 8 0.012856316 -0.000659630 -0.037145510 9 8 -0.024798030 0.031311878 -0.009926695 10 15 0.014827899 0.012680406 -0.032165793 11 15 -0.024424462 -0.020559703 -0.017311654 12 17 0.009132035 -0.019752099 0.014929328 13 17 -0.001136250 0.017165940 0.020258078 14 17 -0.002916513 0.026451504 0.000930347 15 17 -0.025491916 -0.008823793 0.000937143 16 17 0.007185424 -0.000812978 0.025428265 17 17 0.025450414 0.000167645 -0.009481221 ------------------------------------------------------------------- Cartesian Forces: Max 0.037145510 RMS 0.018213416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042526298 RMS 0.012918507 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.03869 0.04398 0.04409 Eigenvalues --- 0.04409 0.04412 0.04412 0.04437 0.04437 Eigenvalues --- 0.04437 0.04437 0.05255 0.05778 0.09232 Eigenvalues --- 0.09238 0.09436 0.09612 0.10487 0.10909 Eigenvalues --- 0.11301 0.11301 0.11416 0.11555 0.11555 Eigenvalues --- 0.11849 0.13718 0.13718 0.13720 0.15208 Eigenvalues --- 0.15456 0.15464 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.07599 1.07709 1.08702 1.08702 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.94257750D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.04598543 RMS(Int)= 0.00020042 Iteration 2 RMS(Cart)= 0.00037185 RMS(Int)= 0.00003535 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98436 -0.01403 0.00000 -0.05078 -0.05078 3.93358 R2 3.89355 -0.01381 0.00000 -0.04550 -0.04550 3.84805 R3 3.89314 -0.01434 0.00000 -0.04724 -0.04724 3.84589 R4 3.98436 -0.01433 0.00000 -0.05188 -0.05188 3.93248 R5 4.77402 -0.00460 0.00000 -0.02229 -0.02229 4.75173 R6 4.77453 -0.00701 0.00000 -0.03399 -0.03399 4.74055 R7 2.25343 -0.04253 0.00000 -0.02413 -0.02413 2.22931 R8 2.25741 -0.04109 0.00000 -0.02355 -0.02355 2.23386 R9 2.25701 -0.03931 0.00000 -0.02250 -0.02250 2.23451 R10 2.25343 -0.04116 0.00000 -0.02335 -0.02335 2.23008 R11 4.55290 -0.02639 0.00000 -0.11064 -0.11064 4.44226 R12 4.51403 -0.02649 0.00000 -0.10722 -0.10722 4.40681 R13 4.55290 -0.02695 0.00000 -0.11301 -0.11301 4.43989 R14 4.53456 -0.02658 0.00000 -0.10961 -0.10961 4.42495 R15 4.54451 -0.02641 0.00000 -0.10990 -0.10990 4.43460 R16 4.53456 -0.02707 0.00000 -0.11163 -0.11163 4.42293 A1 1.55949 0.00015 0.00000 0.00007 0.00006 1.55955 A2 1.56092 -0.00071 0.00000 -0.00240 -0.00241 1.55851 A3 1.57964 0.00098 0.00000 0.00319 0.00319 1.58283 A4 1.58158 -0.00165 0.00000 -0.00668 -0.00668 1.57490 A5 1.52312 -0.00009 0.00000 -0.00020 -0.00020 1.52292 A6 1.55949 0.00054 0.00000 0.00304 0.00305 1.56254 A7 1.52700 0.00075 0.00000 0.00167 0.00167 1.52867 A8 1.56092 0.00061 0.00000 0.00205 0.00205 1.56297 A9 1.56404 -0.00080 0.00000 -0.00178 -0.00178 1.56226 A10 1.57964 -0.00079 0.00000 -0.00252 -0.00252 1.57712 A11 1.58158 0.00094 0.00000 0.00351 0.00351 1.58509 A12 1.66903 0.00014 0.00000 0.00031 0.00031 1.66934 A13 2.02153 0.00280 0.00000 0.01081 0.01085 2.03238 A14 2.22477 -0.00480 0.00000 -0.01306 -0.01312 2.21166 A15 2.02153 -0.00096 0.00000 -0.00415 -0.00426 2.01727 A16 1.70490 0.00165 0.00000 0.00624 0.00629 1.71119 A17 1.68678 0.00046 0.00000 0.00598 0.00597 1.69275 A18 1.70490 0.00212 0.00000 -0.00165 -0.00180 1.70310 A19 2.11762 -0.00170 0.00000 -0.00368 -0.00378 2.11383 A20 2.03561 0.00189 0.00000 0.00822 0.00824 2.04385 A21 2.11762 -0.00552 0.00000 -0.01616 -0.01621 2.10140 A22 1.69412 0.00161 0.00000 0.01001 0.00999 1.70410 A23 1.71316 0.00357 0.00000 0.00242 0.00229 1.71545 A24 1.69412 0.00199 0.00000 0.00420 0.00426 1.69837 A25 3.16072 0.00118 0.00000 0.00904 0.00904 3.16976 A26 3.17952 0.00106 0.00000 0.00813 0.00813 3.18765 A27 3.18105 -0.00092 0.00000 -0.00706 -0.00706 3.17399 A28 3.16072 0.00024 0.00000 0.00181 0.00181 3.16254 A29 3.17083 0.00036 0.00000 0.00274 0.00274 3.17357 A30 3.14159 -0.00007 0.00000 -0.00054 -0.00054 3.14106 A31 3.14159 -0.00075 0.00000 -0.00573 -0.00573 3.13587 A32 3.11235 -0.00036 0.00000 -0.00274 -0.00274 3.10961 D1 0.00000 0.00024 0.00000 0.00076 0.00075 0.00075 D2 -2.16289 -0.00074 0.00000 -0.00882 -0.00879 -2.17168 D3 1.95740 0.00217 0.00000 0.01347 0.01344 1.97084 D4 -1.55909 0.00012 0.00000 0.00082 0.00081 -1.55828 D5 2.56120 -0.00086 0.00000 -0.00876 -0.00873 2.55247 D6 0.39831 0.00206 0.00000 0.01352 0.01350 0.41181 D7 -3.11818 -0.00045 0.00000 -0.00235 -0.00236 -3.12054 D8 1.00211 -0.00144 0.00000 -0.01194 -0.01191 0.99020 D9 -1.16079 0.00148 0.00000 0.01035 0.01033 -1.15046 D10 1.58250 -0.00132 0.00000 -0.00563 -0.00564 1.57686 D11 -0.58039 -0.00230 0.00000 -0.01522 -0.01518 -0.59558 D12 -2.74329 0.00061 0.00000 0.00707 0.00705 -2.73624 D13 3.14159 0.00182 0.00000 0.00946 0.00944 -3.13215 D14 1.08563 -0.00083 0.00000 -0.00981 -0.00982 1.07581 D15 -0.97033 -0.00065 0.00000 -0.00946 -0.00943 -0.97977 D16 -1.58075 0.00111 0.00000 0.00709 0.00707 -1.57367 D17 2.64647 -0.00154 0.00000 -0.01218 -0.01219 2.63428 D18 0.59051 -0.00136 0.00000 -0.01183 -0.01180 0.57871 D19 -0.01990 0.00170 0.00000 0.00909 0.00908 -0.01082 D20 -2.07586 -0.00095 0.00000 -0.01017 -0.01019 -2.08605 D21 2.15136 -0.00077 0.00000 -0.00983 -0.00980 2.14156 D22 1.56085 0.00100 0.00000 0.00691 0.00689 1.56774 D23 -0.49512 -0.00165 0.00000 -0.01236 -0.01237 -0.50749 D24 -2.55108 -0.00147 0.00000 -0.01201 -0.01198 -2.56307 Item Value Threshold Converged? Maximum Force 0.042526 0.000450 NO RMS Force 0.012919 0.000300 NO Maximum Displacement 0.157415 0.001800 NO RMS Displacement 0.045944 0.001200 NO Predicted change in Energy=-1.891911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.001121 1.032860 -0.010334 2 6 0 -1.238178 2.658140 -0.411650 3 6 0 1.422584 2.315766 0.677955 4 6 0 -0.730832 0.978387 1.888725 5 6 0 1.248376 -0.568786 0.441291 6 8 0 -1.933264 3.592937 -0.597918 7 8 0 2.226521 3.057030 1.126950 8 8 0 -1.123905 0.966776 3.003873 9 8 0 1.965215 -1.460510 0.730476 10 15 0 1.060041 1.241251 -2.280414 11 15 0 -1.817399 -0.540553 -0.730420 12 17 0 0.262740 2.974585 -3.653681 13 17 0 1.208903 -0.422245 -3.907914 14 17 0 -1.502679 -2.860134 -0.671135 15 17 0 3.319273 1.886151 -2.288841 16 17 0 -2.549889 -0.381915 -2.954211 17 17 0 -3.925188 -0.460019 0.283844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.081562 0.000000 3 C 2.036302 2.895533 0.000000 4 C 2.035159 2.893215 2.809225 0.000000 5 C 2.080981 4.162153 2.899482 2.899323 0.000000 6 O 3.260740 1.179698 3.810608 3.803302 5.340668 7 O 3.217619 3.811895 1.182110 3.694185 3.817518 8 O 3.217212 3.813078 3.703278 1.182453 3.814773 9 O 3.260701 5.341297 3.815425 3.815551 1.180109 10 P 2.514509 3.283545 3.168275 4.545112 3.274047 11 P 2.508588 3.266305 4.543079 3.216788 3.282176 12 Cl 4.136894 3.586595 4.532367 5.974132 5.504158 13 Cl 4.332738 5.263159 5.345331 6.270994 4.351852 14 Cl 4.224539 5.530699 6.096486 4.677913 3.749143 15 Cl 4.116396 4.989005 3.547376 5.888925 4.215323 16 Cl 4.142972 4.174583 6.020852 5.349151 5.098154 17 Cl 4.208744 4.174524 6.038126 3.853383 5.177102 6 7 8 9 10 6 O 0.000000 7 O 4.534995 0.000000 8 O 4.530417 4.372340 0.000000 9 O 6.519210 4.542427 4.539021 0.000000 10 P 4.161862 4.033343 5.724390 4.145397 0.000000 11 P 4.137236 5.722387 4.086309 4.157969 3.722495 12 Cl 3.813461 5.168913 7.090635 6.464466 2.350744 13 Cl 6.078732 6.204092 7.425912 4.812969 2.331981 14 Cl 6.467835 7.221695 5.319247 3.993714 5.096928 15 Cl 5.775940 3.772624 6.971362 4.706367 2.349488 16 Cl 4.661738 7.162145 6.273051 5.926758 4.015005 17 Cl 4.601273 7.136105 4.157101 5.991437 5.858519 11 12 13 14 15 11 P 0.000000 12 Cl 5.022811 0.000000 13 Cl 4.389643 3.535296 0.000000 14 Cl 2.341584 6.786474 4.875728 0.000000 15 Cl 5.890922 3.519925 3.521895 6.956681 0.000000 16 Cl 2.346690 4.434663 3.878105 3.528548 6.327235 17 Cl 2.340512 6.696219 6.628058 3.541340 8.037750 16 17 16 Cl 0.000000 17 Cl 3.518885 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 -0.009319 1.048394 0.020746 2 6 0 -0.015160 1.063991 -2.060749 3 6 0 1.451126 2.467322 0.004385 4 6 0 -1.356058 2.574196 0.010957 5 6 0 -0.002210 1.089736 2.101304 6 8 0 -0.023444 1.116333 -3.239256 7 8 0 2.260114 3.329192 -0.005868 8 8 0 -2.109397 3.485610 0.010360 9 8 0 0.003218 1.151026 3.279807 10 15 0 1.817341 -0.679587 0.032942 11 15 0 -1.904194 -0.595520 0.024034 12 17 0 2.591487 -1.399547 -2.066665 13 17 0 1.764370 -2.756993 1.091108 14 17 0 -2.818731 -1.383773 2.030349 15 17 0 3.890717 0.041851 0.870041 16 17 0 -1.513078 -2.679900 -0.980627 17 17 0 -3.903935 -0.100150 -1.086658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2236932 0.1652001 0.1420594 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 979.6663710578 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3153 LenP2D= 12139. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 8 forward-backward iterations SCF Done: E(RB3LYP) = -623.561968302 A.U. after 22 cycles Convg = 0.9967D-09 -V/T = 2.2202 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3153 LenP2D= 12139. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001787421 -0.000593384 0.008055688 2 6 -0.007161729 0.008460705 -0.001415634 3 6 0.006863678 0.006778229 0.004723801 4 6 -0.003262272 0.000639666 0.008760416 5 6 0.006634811 -0.007782981 0.002741640 6 8 0.010340413 -0.013852675 0.002869440 7 8 -0.011685094 -0.010638744 -0.006475575 8 8 0.005433506 -0.000031578 -0.015357672 9 8 -0.010366235 0.012949290 -0.004178909 10 15 0.011771909 0.010326983 -0.025036122 11 15 -0.019008135 -0.016109799 -0.013413005 12 17 0.006257029 -0.014278855 0.010995949 13 17 -0.001173637 0.011695304 0.014617808 14 17 -0.001809287 0.018863214 0.000819180 15 17 -0.018096994 -0.006391291 0.000874470 16 17 0.005327195 -0.000395081 0.017995625 17 17 0.018147422 0.000360995 -0.006577102 ------------------------------------------------------------------- Cartesian Forces: Max 0.025036122 RMS 0.010392146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019180948 RMS 0.007108949 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.08D-02 DEPred=-1.89D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03964 0.04408 0.04410 Eigenvalues --- 0.04412 0.04414 0.04437 0.04437 0.04437 Eigenvalues --- 0.04438 0.04512 0.05197 0.05657 0.07581 Eigenvalues --- 0.09237 0.09335 0.09446 0.09612 0.10497 Eigenvalues --- 0.10911 0.11302 0.11368 0.11478 0.11555 Eigenvalues --- 0.11792 0.13718 0.13718 0.14105 0.15201 Eigenvalues --- 0.15460 0.15939 0.24874 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25039 1.07651 1.08104 1.08701 1.13479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.92327377D-03 EMin= 2.29999733D-03 Quartic linear search produced a step of 1.41115. Iteration 1 RMS(Cart)= 0.07874923 RMS(Int)= 0.00333039 Iteration 2 RMS(Cart)= 0.00364662 RMS(Int)= 0.00032589 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00032588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93358 -0.00638 -0.07166 0.03637 -0.03529 3.89830 R2 3.84805 -0.00640 -0.06420 0.02891 -0.03530 3.81276 R3 3.84589 -0.00695 -0.06667 0.02536 -0.04131 3.80459 R4 3.93248 -0.00653 -0.07321 0.03698 -0.03623 3.89625 R5 4.75173 -0.00172 -0.03145 0.02909 -0.00236 4.74938 R6 4.74055 -0.00329 -0.04796 0.02779 -0.02017 4.72037 R7 2.22931 -0.01752 -0.03405 0.01320 -0.02085 2.20846 R8 2.23386 -0.01708 -0.03323 0.01257 -0.02065 2.21321 R9 2.23451 -0.01629 -0.03175 0.01212 -0.01964 2.21488 R10 2.23008 -0.01711 -0.03295 0.01245 -0.02050 2.20958 R11 4.44226 -0.01907 -0.15612 -0.05713 -0.21325 4.22901 R12 4.40681 -0.01862 -0.15131 -0.04575 -0.19705 4.20975 R13 4.43989 -0.01916 -0.15947 -0.05171 -0.21118 4.22871 R14 4.42495 -0.01891 -0.15467 -0.05087 -0.20555 4.21941 R15 4.43460 -0.01874 -0.15509 -0.04983 -0.20493 4.22968 R16 4.42293 -0.01918 -0.15753 -0.05027 -0.20780 4.21512 A1 1.55955 0.00003 0.00009 -0.00243 -0.00244 1.55712 A2 1.55851 -0.00051 -0.00340 -0.00098 -0.00443 1.55409 A3 1.58283 0.00104 0.00451 0.00894 0.01344 1.59627 A4 1.57490 -0.00126 -0.00943 -0.00371 -0.01315 1.56175 A5 1.52292 -0.00057 -0.00028 -0.00486 -0.00511 1.51781 A6 1.56254 0.00023 0.00430 -0.00149 0.00284 1.56538 A7 1.52867 0.00145 0.00235 0.00959 0.01198 1.54064 A8 1.56297 0.00019 0.00290 -0.00510 -0.00216 1.56081 A9 1.56226 -0.00081 -0.00251 -0.00323 -0.00570 1.55656 A10 1.57712 -0.00068 -0.00356 -0.00311 -0.00666 1.57046 A11 1.58509 0.00095 0.00495 0.00713 0.01208 1.59717 A12 1.66934 -0.00007 0.00043 -0.00145 -0.00098 1.66836 A13 2.03238 0.00226 0.01532 0.01078 0.02643 2.05881 A14 2.21166 -0.00549 -0.01851 -0.03129 -0.05029 2.16137 A15 2.01727 -0.00096 -0.00601 -0.00231 -0.00941 2.00786 A16 1.71119 0.00229 0.00888 0.01043 0.01989 1.73108 A17 1.69275 0.00079 0.00843 0.01667 0.02493 1.71768 A18 1.70310 0.00268 -0.00254 0.00683 0.00283 1.70593 A19 2.11383 -0.00166 -0.00534 -0.00558 -0.01174 2.10209 A20 2.04385 0.00134 0.01163 0.00650 0.01829 2.06215 A21 2.10140 -0.00530 -0.02288 -0.02422 -0.04760 2.05381 A22 1.70410 0.00167 0.01409 0.01438 0.02833 1.73243 A23 1.71545 0.00351 0.00323 0.00791 0.00999 1.72544 A24 1.69837 0.00223 0.00600 0.00902 0.01546 1.71383 A25 3.16976 0.00018 0.01275 -0.03075 -0.01799 3.15177 A26 3.18765 0.00008 0.01147 -0.03219 -0.02071 3.16694 A27 3.17399 -0.00024 -0.00996 0.01938 0.00942 3.18341 A28 3.16254 0.00000 0.00256 -0.00823 -0.00568 3.15686 A29 3.17357 0.00012 0.00386 -0.00616 -0.00230 3.17128 A30 3.14106 -0.00016 -0.00076 -0.00566 -0.00642 3.13464 A31 3.13587 -0.00027 -0.00808 0.01167 0.00359 3.13946 A32 3.10961 -0.00006 -0.00387 0.00908 0.00521 3.11482 D1 0.00075 -0.00017 0.00106 -0.01243 -0.01146 -0.01071 D2 -2.17168 -0.00068 -0.01241 -0.00843 -0.02047 -2.19216 D3 1.97084 0.00183 0.01897 0.01595 0.03474 2.00558 D4 -1.55828 -0.00017 0.00114 -0.00974 -0.00877 -1.56705 D5 2.55247 -0.00069 -0.01233 -0.00574 -0.01778 2.53469 D6 0.41181 0.00183 0.01905 0.01864 0.03744 0.44925 D7 -3.12054 -0.00044 -0.00333 -0.00845 -0.01189 -3.13243 D8 0.99020 -0.00096 -0.01680 -0.00444 -0.02090 0.96930 D9 -1.15046 0.00156 0.01457 0.01994 0.03432 -1.11614 D10 1.57686 -0.00133 -0.00796 -0.01530 -0.02337 1.55349 D11 -0.59558 -0.00185 -0.02143 -0.01129 -0.03238 -0.62796 D12 -2.73624 0.00067 0.00995 0.01309 0.02283 -2.71340 D13 -3.13215 0.00161 0.01333 0.00546 0.01861 -3.11354 D14 1.07581 -0.00066 -0.01386 -0.01709 -0.03106 1.04475 D15 -0.97977 -0.00047 -0.01331 -0.01482 -0.02788 -1.00764 D16 -1.57367 0.00111 0.00998 0.00450 0.01434 -1.55933 D17 2.63428 -0.00116 -0.01720 -0.01805 -0.03532 2.59896 D18 0.57871 -0.00097 -0.01665 -0.01579 -0.03214 0.54657 D19 -0.01082 0.00128 0.01281 -0.00071 0.01192 0.00110 D20 -2.08605 -0.00099 -0.01438 -0.02326 -0.03774 -2.12379 D21 2.14156 -0.00080 -0.01383 -0.02099 -0.03456 2.10700 D22 1.56774 0.00069 0.00973 -0.00315 0.00640 1.57414 D23 -0.50749 -0.00158 -0.01746 -0.02570 -0.04326 -0.55076 D24 -2.56307 -0.00138 -0.01691 -0.02343 -0.04009 -2.60315 Item Value Threshold Converged? Maximum Force 0.019181 0.000450 NO RMS Force 0.007109 0.000300 NO Maximum Displacement 0.301836 0.001800 NO RMS Displacement 0.079869 0.001200 NO Predicted change in Energy=-1.673915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.003126 1.031666 -0.030056 2 6 0 -1.251454 2.630629 -0.404899 3 6 0 1.380463 2.314856 0.684025 4 6 0 -0.733634 0.944085 1.843995 5 6 0 1.250552 -0.545768 0.407029 6 8 0 -1.945534 3.551210 -0.596114 7 8 0 2.167471 3.062249 1.124125 8 8 0 -1.122180 0.922168 2.949564 9 8 0 1.969604 -1.426413 0.680156 10 15 0 1.068035 1.254934 -2.292632 11 15 0 -1.811706 -0.524526 -0.769565 12 17 0 0.325814 2.871979 -3.650004 13 17 0 1.211187 -0.408964 -3.766953 14 17 0 -1.497387 -2.734284 -0.709299 15 17 0 3.233195 1.819495 -2.264022 16 17 0 -2.584640 -0.327546 -2.860863 17 17 0 -3.765463 -0.426047 0.302105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.062889 0.000000 3 C 2.017624 2.865738 0.000000 4 C 2.013301 2.858337 2.773797 0.000000 5 C 2.061808 4.124168 2.876938 2.867321 0.000000 6 O 3.231327 1.168666 3.772212 3.770933 5.292116 7 O 3.188556 3.770047 1.171181 3.663501 3.791141 8 O 3.184715 3.766693 3.651776 1.172063 3.774808 9 O 3.230824 5.292651 3.787374 3.779058 1.169261 10 P 2.513261 3.291823 3.175143 4.522645 3.250232 11 P 2.497913 3.225193 4.512755 3.185868 3.280587 12 Cl 4.074184 3.616176 4.495162 5.918043 5.384761 13 Cl 4.185017 5.158211 5.221021 6.090633 4.176408 14 Cl 4.108110 5.379167 5.976386 4.542360 3.686050 15 Cl 4.010617 4.922027 3.516956 5.777359 4.081648 16 Cl 4.065112 4.069392 5.938903 5.213344 5.043356 17 Cl 4.048511 4.020369 5.842856 3.666971 5.018541 6 7 8 9 10 6 O 0.000000 7 O 4.484987 0.000000 8 O 4.490168 4.328276 0.000000 9 O 6.460179 4.514903 4.497241 0.000000 10 P 4.151223 4.018629 5.691080 4.103647 0.000000 11 P 4.081620 5.681977 4.049727 4.148903 3.712023 12 Cl 3.866086 5.120567 7.032265 6.318901 2.237897 13 Cl 5.975123 6.073421 7.233817 4.624627 2.227705 14 Cl 6.302467 7.098762 5.186299 3.957416 5.000219 15 Cl 5.709640 3.762944 6.852442 4.560786 2.237737 16 Cl 4.536772 7.067772 6.120591 5.872603 4.021090 17 Cl 4.465145 6.931351 3.976640 5.833923 5.737687 11 12 13 14 15 11 P 0.000000 12 Cl 4.939855 0.000000 13 Cl 4.258588 3.400316 0.000000 14 Cl 2.232815 6.588019 4.700291 0.000000 15 Cl 5.760109 3.388441 3.363532 6.747775 0.000000 16 Cl 2.238248 4.396641 3.903324 3.406426 6.230025 17 Cl 2.230548 6.575309 6.428419 3.390438 7.785158 16 17 16 Cl 0.000000 17 Cl 3.377634 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 -0.017458 1.022363 0.014262 2 6 0 -0.080658 1.046455 -2.047518 3 6 0 1.386008 2.470882 -0.039446 4 6 0 -1.386521 2.498302 0.039815 5 6 0 0.035040 1.063469 2.074992 6 8 0 -0.107731 1.087669 -3.215143 7 8 0 2.178952 3.331991 -0.076798 8 8 0 -2.146887 3.390099 0.056289 9 8 0 0.067561 1.116586 3.242593 10 15 0 1.839208 -0.671483 0.001605 11 15 0 -1.872654 -0.650239 0.028982 12 17 0 2.576736 -1.405157 -1.979798 13 17 0 1.754468 -2.613055 1.090546 14 17 0 -2.702936 -1.401764 1.960640 15 17 0 3.788142 0.053200 0.828622 16 17 0 -1.538596 -2.606993 -1.005076 17 17 0 -3.785076 -0.084985 -0.970253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2339635 0.1723969 0.1482286 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 996.4578805192 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3165 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.575996128 A.U. after 17 cycles Convg = 0.9780D-09 -V/T = 2.2188 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3165 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000427562 -0.000336809 0.004688199 2 6 0.005988355 -0.007432117 -0.000481274 3 6 -0.005266229 -0.005299150 -0.004522837 4 6 0.002976322 0.000572620 -0.007085481 5 6 -0.004797844 0.006442028 -0.003362319 6 8 -0.004963492 0.006241318 -0.000379968 7 8 0.004801986 0.004856259 0.003724192 8 8 -0.002604771 -0.000483641 0.006731427 9 8 0.004395897 -0.005435634 0.002288632 10 15 0.000246193 0.003725712 -0.000687862 11 15 0.000287898 -0.000673471 -0.003057590 12 17 -0.000873433 0.000508195 -0.000401981 13 17 -0.000936119 -0.003128863 0.000150165 14 17 0.001012703 -0.001357587 0.000545062 15 17 0.001610607 0.000020707 0.000992520 16 17 -0.000403735 0.000773073 -0.001289519 17 17 -0.001046777 0.001007360 0.002148634 ------------------------------------------------------------------- Cartesian Forces: Max 0.007432117 RMS 0.003452312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007926371 RMS 0.002251810 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.40D-02 DEPred=-1.67D-02 R= 8.38D-01 SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6216D+00 Trust test= 8.38D-01 RLast= 5.41D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.04351 0.04408 0.04411 Eigenvalues --- 0.04412 0.04420 0.04435 0.04437 0.04437 Eigenvalues --- 0.04457 0.04750 0.05290 0.05523 0.09156 Eigenvalues --- 0.09238 0.09462 0.09600 0.09909 0.10647 Eigenvalues --- 0.10907 0.11309 0.11381 0.11496 0.11559 Eigenvalues --- 0.11822 0.13718 0.13737 0.14073 0.15167 Eigenvalues --- 0.15461 0.15883 0.24818 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25014 Eigenvalues --- 0.25139 1.07653 1.08129 1.08701 1.16973 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15329366D-03 EMin= 2.30000191D-03 Quartic linear search produced a step of -0.04248. Iteration 1 RMS(Cart)= 0.05150036 RMS(Int)= 0.00121399 Iteration 2 RMS(Cart)= 0.00132690 RMS(Int)= 0.00003244 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89830 -0.00139 0.00150 -0.01389 -0.01239 3.88591 R2 3.81276 -0.00088 0.00150 -0.00930 -0.00780 3.80496 R3 3.80459 -0.00047 0.00175 -0.00708 -0.00532 3.79926 R4 3.89625 -0.00124 0.00154 -0.01299 -0.01145 3.88481 R5 4.74938 0.00007 0.00010 -0.00081 -0.00071 4.74866 R6 4.72037 0.00075 0.00086 0.00462 0.00547 4.72584 R7 2.20846 0.00793 0.00089 0.00527 0.00615 2.21461 R8 2.21321 0.00773 0.00088 0.00519 0.00607 2.21928 R9 2.21488 0.00722 0.00083 0.00481 0.00565 2.22053 R10 2.20958 0.00733 0.00087 0.00479 0.00566 2.21524 R11 4.22901 0.00090 0.00906 -0.00794 0.00112 4.23013 R12 4.20975 0.00218 0.00837 0.00297 0.01134 4.22109 R13 4.22871 0.00158 0.00897 -0.00234 0.00663 4.23534 R14 4.21941 0.00150 0.00873 -0.00272 0.00601 4.22542 R15 4.22968 0.00141 0.00871 -0.00335 0.00536 4.23503 R16 4.21512 0.00199 0.00883 0.00110 0.00993 4.22505 A1 1.55712 0.00000 0.00010 -0.00033 -0.00023 1.55689 A2 1.55409 0.00062 0.00019 0.00592 0.00611 1.56019 A3 1.59627 0.00008 -0.00057 0.00069 0.00011 1.59637 A4 1.56175 -0.00046 0.00056 -0.00470 -0.00415 1.55761 A5 1.51781 0.00050 0.00022 0.00177 0.00199 1.51980 A6 1.56538 0.00008 -0.00012 0.00193 0.00181 1.56719 A7 1.54064 0.00058 -0.00051 0.00279 0.00228 1.54293 A8 1.56081 0.00025 0.00009 0.00203 0.00212 1.56293 A9 1.55656 0.00044 0.00024 0.00143 0.00168 1.55824 A10 1.57046 -0.00092 0.00028 -0.00842 -0.00814 1.56232 A11 1.59717 0.00046 -0.00051 0.00372 0.00317 1.60034 A12 1.66836 -0.00149 0.00004 -0.00580 -0.00575 1.66261 A13 2.05881 0.00098 -0.00112 0.00955 0.00841 2.06722 A14 2.16137 -0.00598 0.00214 -0.03115 -0.02909 2.13228 A15 2.00786 -0.00096 0.00040 -0.00254 -0.00226 2.00560 A16 1.73108 0.00307 -0.00084 0.01029 0.00946 1.74054 A17 1.71768 0.00108 -0.00106 0.01615 0.01504 1.73273 A18 1.70593 0.00362 -0.00012 0.00678 0.00652 1.71245 A19 2.10209 -0.00130 0.00050 -0.00515 -0.00472 2.09737 A20 2.06215 0.00001 -0.00078 0.00531 0.00454 2.06669 A21 2.05381 -0.00367 0.00202 -0.02123 -0.01926 2.03455 A22 1.73243 0.00142 -0.00120 0.01384 0.01264 1.74506 A23 1.72544 0.00272 -0.00042 0.00439 0.00386 1.72930 A24 1.71383 0.00219 -0.00066 0.00839 0.00775 1.72158 A25 3.15177 0.00206 0.00076 0.04318 0.04394 3.19571 A26 3.16694 0.00202 0.00088 0.04235 0.04323 3.21016 A27 3.18341 -0.00087 -0.00040 -0.01862 -0.01902 3.16440 A28 3.15686 0.00123 0.00024 0.02565 0.02589 3.18275 A29 3.17128 0.00033 0.00010 0.00697 0.00707 3.17834 A30 3.13464 -0.00002 0.00027 -0.00074 -0.00047 3.13417 A31 3.13946 -0.00022 -0.00015 -0.00503 -0.00518 3.13428 A32 3.11482 -0.00035 -0.00022 -0.00736 -0.00758 3.10724 D1 -0.01071 -0.00051 0.00049 -0.01720 -0.01673 -0.02743 D2 -2.19216 -0.00004 0.00087 -0.01066 -0.00976 -2.20192 D3 2.00558 0.00095 -0.00148 0.01023 0.00874 2.01432 D4 -1.56705 -0.00053 0.00037 -0.01692 -0.01656 -1.58360 D5 2.53469 -0.00006 0.00076 -0.01038 -0.00959 2.52510 D6 0.44925 0.00093 -0.00159 0.01052 0.00891 0.45816 D7 -3.13243 -0.00063 0.00051 -0.01910 -0.01860 3.13216 D8 0.96930 -0.00016 0.00089 -0.01256 -0.01163 0.95767 D9 -1.11614 0.00083 -0.00146 0.00833 0.00687 -1.10927 D10 1.55349 -0.00100 0.00099 -0.02200 -0.02102 1.53247 D11 -0.62796 -0.00053 0.00138 -0.01546 -0.01406 -0.64202 D12 -2.71340 0.00046 -0.00097 0.00544 0.00444 -2.70896 D13 -3.11354 0.00002 -0.00079 -0.04800 -0.04881 3.12084 D14 1.04475 -0.00086 0.00132 -0.06944 -0.06812 0.97663 D15 -1.00764 -0.00078 0.00118 -0.06743 -0.06622 -1.07386 D16 -1.55933 0.00064 -0.00061 -0.04203 -0.04266 -1.60199 D17 2.59896 -0.00024 0.00150 -0.06348 -0.06198 2.53698 D18 0.54657 -0.00016 0.00137 -0.06146 -0.06007 0.48649 D19 0.00110 0.00090 -0.00051 -0.04001 -0.04054 -0.03943 D20 -2.12379 0.00001 0.00160 -0.06146 -0.05985 -2.18364 D21 2.10700 0.00010 0.00147 -0.05944 -0.05795 2.04905 D22 1.57414 -0.00002 -0.00027 -0.04827 -0.04857 1.52557 D23 -0.55076 -0.00091 0.00184 -0.06972 -0.06789 -0.61864 D24 -2.60315 -0.00082 0.00170 -0.06770 -0.06598 -2.66913 Item Value Threshold Converged? Maximum Force 0.007926 0.000450 NO RMS Force 0.002252 0.000300 NO Maximum Displacement 0.185294 0.001800 NO RMS Displacement 0.051610 0.001200 NO Predicted change in Energy=-6.211138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000019 1.040973 -0.036609 2 6 0 -1.243280 2.632186 -0.424885 3 6 0 1.375943 2.326311 0.676774 4 6 0 -0.734710 0.950557 1.832626 5 6 0 1.253202 -0.529790 0.397381 6 8 0 -1.955613 3.550399 -0.576098 7 8 0 2.139591 3.073960 1.163659 8 8 0 -1.140832 0.909202 2.934488 9 8 0 1.966591 -1.409463 0.699762 10 15 0 1.079149 1.249692 -2.296367 11 15 0 -1.808845 -0.513359 -0.789012 12 17 0 0.331874 2.831685 -3.692689 13 17 0 1.213736 -0.471570 -3.713613 14 17 0 -1.457422 -2.721488 -0.807352 15 17 0 3.251805 1.798572 -2.257971 16 17 0 -2.664873 -0.239066 -2.841921 17 17 0 -3.715137 -0.469078 0.378420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.056334 0.000000 3 C 2.013499 2.857890 0.000000 4 C 2.010483 2.860572 2.771922 0.000000 5 C 2.055751 4.111768 2.872358 2.864114 0.000000 6 O 3.226882 1.171921 3.763953 3.748564 5.281297 7 O 3.186134 3.763304 1.174391 3.635652 3.789443 8 O 3.185330 3.776845 3.666010 1.175051 3.773461 9 O 3.227117 5.282331 3.782249 3.761662 1.172255 10 P 2.512885 3.287463 3.175967 4.519751 3.233130 11 P 2.500809 3.216660 4.511666 3.189012 3.283890 12 Cl 4.084568 3.633106 4.520806 5.933410 5.373735 13 Cl 4.157072 5.146451 5.208642 6.048111 4.111595 14 Cl 4.107833 5.371589 5.975857 4.579925 3.688144 15 Cl 4.010301 4.925536 3.522797 5.774463 4.057903 16 Cl 4.075527 4.013362 5.940586 5.195394 5.092044 17 Cl 4.031735 4.046383 5.815695 3.607356 4.968747 6 7 8 9 10 6 O 0.000000 7 O 4.474869 0.000000 8 O 4.468110 4.310822 0.000000 9 O 6.450716 4.510678 4.475074 0.000000 10 P 4.178799 4.052688 5.692635 4.103102 0.000000 11 P 4.071977 5.680839 4.041581 4.156124 3.704184 12 Cl 3.932212 5.187548 7.055798 6.320859 2.238490 13 Cl 6.005415 6.100473 7.186638 4.574310 2.233705 14 Cl 6.295891 7.100043 5.223362 3.964425 4.941824 15 Cl 5.745851 3.817222 6.859145 4.548786 2.241245 16 Cl 4.471805 7.078396 6.083430 5.946747 4.065922 17 Cl 4.490348 6.888219 3.880746 5.767982 5.752724 11 12 13 14 15 11 P 0.000000 12 Cl 4.919689 0.000000 13 Cl 4.206071 3.419007 0.000000 14 Cl 2.235994 6.508800 4.543519 0.000000 15 Cl 5.754393 3.413464 3.380261 6.686707 0.000000 16 Cl 2.241083 4.374221 3.982149 3.429261 6.284906 17 Cl 2.235802 6.621727 6.406132 3.402454 7.786596 16 17 16 Cl 0.000000 17 Cl 3.395079 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 -0.012800 1.021466 0.010335 2 6 0 -0.090880 1.041469 -2.044418 3 6 0 1.380393 2.473611 -0.056489 4 6 0 -1.389235 2.486193 0.055563 5 6 0 0.064098 1.052492 2.064413 6 8 0 -0.161391 1.118914 -3.211650 7 8 0 2.132815 3.374197 -0.101221 8 8 0 -2.173813 3.360324 0.088388 9 8 0 0.092249 1.125173 3.234074 10 15 0 1.847722 -0.667477 -0.012489 11 15 0 -1.856207 -0.668348 0.030925 12 17 0 2.563356 -1.438719 -1.988315 13 17 0 1.723841 -2.588763 1.120097 14 17 0 -2.602865 -1.493267 1.970431 15 17 0 3.796959 0.063918 0.817400 16 17 0 -1.570648 -2.571954 -1.116768 17 17 0 -3.807130 -0.030960 -0.855891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2331835 0.1730827 0.1487177 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 996.8726450458 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576578545 A.U. after 16 cycles Convg = 0.4881D-09 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12233. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.002188307 0.000309265 -0.003817468 2 6 -0.000358566 -0.001291877 0.002941432 3 6 -0.002298679 -0.001348721 0.002152659 4 6 0.000000291 -0.000604923 -0.001283250 5 6 -0.001372683 0.000709119 0.002066206 6 8 -0.000732906 0.001756020 -0.001610293 7 8 0.001840564 0.001401549 -0.000474034 8 8 -0.000095787 0.000309513 0.001456137 9 8 0.001441901 -0.001272527 -0.000529883 10 15 0.000376149 0.002109127 -0.000847707 11 15 -0.000470553 -0.000871278 -0.001114868 12 17 0.000035736 -0.000042456 -0.000155191 13 17 -0.000750540 -0.001552577 0.000389817 14 17 0.000380578 -0.000354749 -0.000159860 15 17 0.000262494 0.000108565 0.000236573 16 17 0.000129186 0.000229530 -0.000038247 17 17 -0.000575493 0.000406421 0.000787978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817468 RMS 0.001257244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004125748 RMS 0.001102195 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.82D-04 DEPred=-6.21D-04 R= 9.38D-01 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.4270D+00 6.7500D-01 Trust test= 9.38D-01 RLast= 2.25D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00230 0.04207 0.04410 0.04412 Eigenvalues --- 0.04416 0.04423 0.04437 0.04437 0.04470 Eigenvalues --- 0.04574 0.05135 0.05428 0.07388 0.09168 Eigenvalues --- 0.09224 0.09619 0.09664 0.10158 0.10409 Eigenvalues --- 0.11251 0.11350 0.11414 0.11543 0.11720 Eigenvalues --- 0.11931 0.13718 0.13765 0.14694 0.14886 Eigenvalues --- 0.15468 0.15861 0.19221 0.24968 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25010 Eigenvalues --- 0.26624 1.07454 1.07999 1.08623 1.08925 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.94090165D-04 EMin= 2.08994991D-03 Quartic linear search produced a step of -0.02734. Iteration 1 RMS(Cart)= 0.05149845 RMS(Int)= 0.00116657 Iteration 2 RMS(Cart)= 0.00132410 RMS(Int)= 0.00004300 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00004299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88591 0.00077 0.00034 -0.00490 -0.00456 3.88134 R2 3.80496 0.00032 0.00021 -0.00483 -0.00462 3.80035 R3 3.79926 0.00021 0.00015 -0.00374 -0.00359 3.79567 R4 3.88481 0.00080 0.00031 -0.00409 -0.00378 3.88103 R5 4.74866 0.00036 0.00002 0.00199 0.00201 4.75068 R6 4.72584 0.00091 -0.00015 0.01165 0.01150 4.73734 R7 2.21461 0.00203 -0.00017 0.00535 0.00518 2.21979 R8 2.21928 0.00189 -0.00017 0.00521 0.00505 2.22433 R9 2.22053 0.00139 -0.00015 0.00451 0.00435 2.22488 R10 2.21524 0.00170 -0.00015 0.00475 0.00460 2.21984 R11 4.23013 0.00006 -0.00003 0.00072 0.00068 4.23082 R12 4.22109 0.00090 -0.00031 0.01418 0.01387 4.23496 R13 4.23534 0.00028 -0.00018 0.00619 0.00601 4.24135 R14 4.22542 0.00041 -0.00016 0.00680 0.00664 4.23205 R15 4.23503 0.00001 -0.00015 0.00308 0.00294 4.23797 R16 4.22505 0.00091 -0.00027 0.01348 0.01320 4.23826 A1 1.55689 -0.00004 0.00001 -0.00080 -0.00084 1.55605 A2 1.56019 -0.00044 -0.00017 0.00026 0.00008 1.56028 A3 1.59637 0.00092 0.00000 0.00827 0.00825 1.60463 A4 1.55761 -0.00016 0.00011 -0.00358 -0.00343 1.55417 A5 1.51980 -0.00087 -0.00005 -0.00175 -0.00180 1.51801 A6 1.56719 -0.00008 -0.00005 0.00043 0.00038 1.56757 A7 1.54293 0.00250 -0.00006 0.01084 0.01078 1.55371 A8 1.56293 -0.00080 -0.00006 -0.00607 -0.00612 1.55681 A9 1.55824 -0.00042 -0.00005 -0.00043 -0.00047 1.55777 A10 1.56232 0.00033 0.00022 -0.00231 -0.00207 1.56025 A11 1.60034 0.00018 -0.00009 0.00354 0.00345 1.60380 A12 1.66261 -0.00120 0.00016 -0.00838 -0.00821 1.65440 A13 2.06722 0.00147 -0.00023 0.01258 0.01231 2.07953 A14 2.13228 -0.00413 0.00080 -0.03785 -0.03713 2.09515 A15 2.00560 0.00015 0.00006 0.00055 0.00041 2.00601 A16 1.74054 0.00154 -0.00026 0.00985 0.00964 1.75018 A17 1.73273 -0.00039 -0.00041 0.01372 0.01317 1.74590 A18 1.71245 0.00207 -0.00018 0.00952 0.00915 1.72160 A19 2.09737 -0.00021 0.00013 -0.00343 -0.00333 2.09403 A20 2.06669 -0.00036 -0.00012 0.00110 0.00098 2.06766 A21 2.03455 -0.00114 0.00053 -0.01705 -0.01657 2.01798 A22 1.74506 0.00037 -0.00035 0.00971 0.00937 1.75443 A23 1.72930 0.00096 -0.00011 0.00693 0.00676 1.73607 A24 1.72158 0.00083 -0.00021 0.00739 0.00717 1.72875 A25 3.19571 -0.00320 -0.00120 -0.03636 -0.03756 3.15814 A26 3.21016 -0.00313 -0.00118 -0.03592 -0.03711 3.17306 A27 3.16440 0.00122 0.00052 0.01213 0.01265 3.17705 A28 3.18275 -0.00231 -0.00071 -0.03080 -0.03151 3.15123 A29 3.17834 -0.00017 -0.00019 0.00135 0.00116 3.17950 A30 3.13417 -0.00008 0.00001 -0.00190 -0.00189 3.13229 A31 3.13428 0.00003 0.00014 -0.00322 -0.00307 3.13121 A32 3.10724 0.00019 0.00021 -0.00138 -0.00117 3.10607 D1 -0.02743 -0.00037 0.00046 -0.01670 -0.01625 -0.04368 D2 -2.20192 -0.00002 0.00027 -0.00554 -0.00520 -2.20712 D3 2.01432 0.00039 -0.00024 0.01284 0.01262 2.02694 D4 -1.58360 -0.00037 0.00045 -0.01595 -0.01554 -1.59915 D5 2.52510 -0.00002 0.00026 -0.00478 -0.00450 2.52060 D6 0.45816 0.00039 -0.00024 0.01359 0.01332 0.47148 D7 3.13216 -0.00026 0.00051 -0.01635 -0.01587 3.11629 D8 0.95767 0.00009 0.00032 -0.00518 -0.00482 0.95285 D9 -1.10927 0.00050 -0.00019 0.01319 0.01300 -1.09627 D10 1.53247 -0.00048 0.00057 -0.01974 -0.01921 1.51326 D11 -0.64202 -0.00013 0.00038 -0.00858 -0.00816 -0.65018 D12 -2.70896 0.00028 -0.00012 0.00980 0.00966 -2.69930 D13 3.12084 0.00052 0.00133 -0.04643 -0.04510 3.07573 D14 0.97663 0.00053 0.00186 -0.05905 -0.05719 0.91944 D15 -1.07386 0.00065 0.00181 -0.05562 -0.05380 -1.12766 D16 -1.60199 0.00009 0.00117 -0.04613 -0.04497 -1.64696 D17 2.53698 0.00010 0.00169 -0.05875 -0.05705 2.47993 D18 0.48649 0.00022 0.00164 -0.05532 -0.05366 0.43283 D19 -0.03943 -0.00073 0.00111 -0.05226 -0.05116 -0.09059 D20 -2.18364 -0.00072 0.00164 -0.06488 -0.06324 -2.24688 D21 2.04905 -0.00060 0.00158 -0.06145 -0.05985 1.98920 D22 1.52557 -0.00041 0.00133 -0.05450 -0.05319 1.47238 D23 -0.61864 -0.00040 0.00186 -0.06712 -0.06527 -0.68391 D24 -2.66913 -0.00028 0.00180 -0.06369 -0.06188 -2.73101 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.213130 0.001800 NO RMS Displacement 0.051645 0.001200 NO Predicted change in Energy=-4.168863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.002513 1.050197 -0.032753 2 6 0 -1.250058 2.635718 -0.417898 3 6 0 1.358563 2.337272 0.698860 4 6 0 -0.746920 0.944276 1.829784 5 6 0 1.250263 -0.515860 0.409868 6 8 0 -1.948675 3.560865 -0.607303 7 8 0 2.134080 3.094112 1.158471 8 8 0 -1.147554 0.900823 2.936024 9 8 0 1.983036 -1.391580 0.685642 10 15 0 1.086534 1.248669 -2.289860 11 15 0 -1.808963 -0.505520 -0.807992 12 17 0 0.342413 2.795282 -3.727474 13 17 0 1.197388 -0.534438 -3.642828 14 17 0 -1.417313 -2.707661 -0.920136 15 17 0 3.268148 1.774020 -2.244981 16 17 0 -2.734244 -0.151154 -2.819883 17 17 0 -3.672988 -0.525301 0.439053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.053919 0.000000 3 C 2.011056 2.853266 0.000000 4 C 2.008583 2.857656 2.766313 0.000000 5 C 2.053752 4.107219 2.869775 2.852525 0.000000 6 O 3.228174 1.174665 3.760461 3.772287 5.280864 7 O 3.187732 3.761311 1.177062 3.656859 3.791232 8 O 3.185447 3.777454 3.653616 1.177354 3.760051 9 O 3.228122 5.281082 3.780803 3.770669 1.174688 10 P 2.513950 3.299669 3.192414 4.519478 3.229381 11 P 2.506894 3.214331 4.515008 3.191819 3.292743 12 Cl 4.100640 3.676237 4.564512 5.957851 5.376378 13 Cl 4.121100 5.141989 5.207970 5.993030 4.053083 14 Cl 4.112251 5.369536 5.981470 4.620404 3.699846 15 Cl 4.014361 4.949237 3.553866 5.780394 4.045199 16 Cl 4.083344 3.967241 5.943475 5.173861 5.142042 17 Cl 4.022087 4.073941 5.794682 3.557480 4.923347 6 7 8 9 10 6 O 0.000000 7 O 4.472662 0.000000 8 O 4.502532 4.328896 0.000000 9 O 6.454206 4.513071 4.485524 0.000000 10 P 4.170101 4.048951 5.694034 4.077774 0.000000 11 P 4.073731 5.689633 4.053754 4.170768 3.695541 12 Cl 3.945968 5.212660 7.085985 6.300559 2.238852 13 Cl 5.990294 6.090668 7.130219 4.481918 2.241044 14 Cl 6.298780 7.112916 5.288090 3.984089 4.878314 15 Cl 5.752394 3.822596 6.863214 4.501232 2.244425 16 Cl 4.392234 7.075284 6.062567 6.006671 4.103508 17 Cl 4.556849 6.880390 3.827077 5.727291 5.766020 11 12 13 14 15 11 P 0.000000 12 Cl 4.903783 0.000000 13 Cl 4.132224 3.438776 0.000000 14 Cl 2.239507 6.423407 4.355756 0.000000 15 Cl 5.747895 3.435212 3.401618 6.617720 0.000000 16 Cl 2.242638 4.355574 4.035080 3.446604 6.329733 17 Cl 2.242789 6.671556 6.354714 3.420258 7.789113 16 17 16 Cl 0.000000 17 Cl 3.412021 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 0.006293 1.027986 -0.004577 2 6 0 0.108603 1.056389 2.046596 3 6 0 -1.375958 2.486608 0.073862 4 6 0 1.386483 2.485681 -0.072447 5 6 0 -0.086281 1.059707 -2.055995 6 8 0 0.159127 1.110667 3.218917 7 8 0 -2.157380 3.365217 0.127719 8 8 0 2.164357 3.368125 -0.121102 9 8 0 -0.152340 1.109485 -3.227768 10 15 0 -1.846824 -0.670530 0.026232 11 15 0 1.848270 -0.672287 -0.031184 12 17 0 -2.544362 -1.487886 1.990368 13 17 0 -1.648940 -2.568381 -1.149048 14 17 0 2.511257 -1.573628 -1.971138 15 17 0 -3.800491 0.045149 -0.815452 16 17 0 1.616823 -2.518754 1.220383 17 17 0 3.830820 0.033418 0.744432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2324106 0.1737534 0.1493229 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 996.8350410171 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.576895014 A.U. after 22 cycles Convg = 0.8429D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12232. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.001053825 -0.000290108 0.000863648 2 6 -0.001730307 0.003771004 -0.001828982 3 6 0.002495826 0.002146651 0.000763722 4 6 -0.001200987 -0.000477048 0.003914429 5 6 0.003641142 -0.002802490 -0.000384678 6 8 0.001444914 -0.002495364 0.000922547 7 8 -0.002049639 -0.001861126 -0.000804041 8 8 0.001073610 0.000249011 -0.002960030 9 8 -0.002256185 0.001996601 -0.000019483 10 15 0.000546548 0.000609024 -0.000133006 11 15 -0.000594563 -0.000840186 -0.000143037 12 17 0.000786787 -0.000587709 0.000042767 13 17 -0.000373062 0.000313590 0.000596038 14 17 -0.000408591 0.000659540 -0.000305745 15 17 -0.000942075 0.000059535 -0.000544322 16 17 0.000220888 -0.000294858 0.000709041 17 17 0.000399519 -0.000156066 -0.000688867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003914429 RMS 0.001503003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003155789 RMS 0.000972190 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -3.16D-04 DEPred=-4.17D-04 R= 7.59D-01 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.4270D+00 6.4844D-01 Trust test= 7.59D-01 RLast= 2.16D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00230 0.03691 0.04410 0.04413 Eigenvalues --- 0.04415 0.04431 0.04437 0.04440 0.04595 Eigenvalues --- 0.04861 0.05059 0.05586 0.08108 0.08885 Eigenvalues --- 0.09243 0.09613 0.09965 0.10119 0.10628 Eigenvalues --- 0.11284 0.11332 0.11389 0.11541 0.11746 Eigenvalues --- 0.12898 0.13715 0.13831 0.14666 0.14757 Eigenvalues --- 0.15439 0.16175 0.17305 0.24972 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.26148 Eigenvalues --- 0.27643 1.07608 1.08170 1.08695 1.21858 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01548802D-04 EMin= 2.05874992D-03 Quartic linear search produced a step of -0.17074. Iteration 1 RMS(Cart)= 0.02485884 RMS(Int)= 0.00024071 Iteration 2 RMS(Cart)= 0.00026201 RMS(Int)= 0.00001172 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88134 0.00133 0.00078 0.00605 0.00683 3.88818 R2 3.80035 0.00047 0.00079 0.00042 0.00120 3.80155 R3 3.79567 0.00094 0.00061 0.00337 0.00398 3.79965 R4 3.88103 0.00137 0.00065 0.00668 0.00732 3.88835 R5 4.75068 0.00007 -0.00034 0.00195 0.00161 4.75229 R6 4.73734 0.00080 -0.00196 0.01274 0.01077 4.74812 R7 2.21979 -0.00297 -0.00089 -0.00011 -0.00099 2.21880 R8 2.22433 -0.00286 -0.00086 -0.00011 -0.00097 2.22336 R9 2.22488 -0.00316 -0.00074 -0.00064 -0.00138 2.22350 R10 2.21984 -0.00290 -0.00079 -0.00032 -0.00110 2.21874 R11 4.23082 -0.00069 -0.00012 -0.00663 -0.00674 4.22407 R12 4.23496 -0.00063 -0.00237 0.00025 -0.00212 4.23284 R13 4.24135 -0.00091 -0.00103 -0.00571 -0.00674 4.23461 R14 4.23205 -0.00070 -0.00113 -0.00378 -0.00491 4.22714 R15 4.23797 -0.00077 -0.00050 -0.00598 -0.00648 4.23149 R16 4.23826 -0.00071 -0.00225 -0.00088 -0.00313 4.23512 A1 1.55605 -0.00013 0.00014 -0.00127 -0.00112 1.55493 A2 1.56028 0.00056 -0.00001 0.00447 0.00446 1.56474 A3 1.60463 -0.00026 -0.00141 0.00203 0.00063 1.60525 A4 1.55417 0.00024 0.00059 -0.00001 0.00057 1.55474 A5 1.51801 0.00038 0.00031 0.00044 0.00074 1.51875 A6 1.56757 -0.00018 -0.00007 -0.00112 -0.00118 1.56639 A7 1.55371 0.00024 -0.00184 0.00586 0.00402 1.55772 A8 1.55681 0.00016 0.00105 -0.00135 -0.00031 1.55650 A9 1.55777 0.00085 0.00008 0.00257 0.00265 1.56042 A10 1.56025 -0.00047 0.00035 -0.00521 -0.00484 1.55540 A11 1.60380 0.00014 -0.00059 0.00268 0.00207 1.60587 A12 1.65440 -0.00147 0.00140 -0.00864 -0.00724 1.64716 A13 2.07953 0.00176 -0.00210 0.01145 0.00933 2.08886 A14 2.09515 -0.00174 0.00634 -0.02423 -0.01786 2.07729 A15 2.00601 0.00128 -0.00007 0.00527 0.00520 2.01121 A16 1.75018 -0.00017 -0.00165 0.00258 0.00094 1.75113 A17 1.74590 -0.00170 -0.00225 0.00193 -0.00037 1.74552 A18 1.72160 0.00023 -0.00156 0.00541 0.00390 1.72550 A19 2.09403 0.00075 0.00057 0.00105 0.00163 2.09566 A20 2.06766 0.00004 -0.00017 -0.00064 -0.00081 2.06686 A21 2.01798 0.00076 0.00283 -0.00459 -0.00175 2.01622 A22 1.75443 -0.00068 -0.00160 0.00076 -0.00084 1.75359 A23 1.73607 -0.00069 -0.00115 0.00330 0.00216 1.73823 A24 1.72875 -0.00057 -0.00123 0.00102 -0.00021 1.72854 A25 3.15814 0.00123 0.00641 0.00596 0.01238 3.17052 A26 3.17306 0.00079 0.00634 -0.00203 0.00431 3.17737 A27 3.17705 0.00019 -0.00216 0.00943 0.00727 3.18432 A28 3.15123 0.00178 0.00538 0.01933 0.02471 3.17595 A29 3.17950 -0.00022 -0.00020 -0.00370 -0.00390 3.17560 A30 3.13229 -0.00003 0.00032 -0.00145 -0.00113 3.13116 A31 3.13121 0.00017 0.00052 0.00211 0.00264 3.13385 A32 3.10607 0.00023 0.00020 0.00391 0.00411 3.11018 D1 -0.04368 -0.00029 0.00277 -0.01096 -0.00820 -0.05189 D2 -2.20712 -0.00006 0.00089 -0.00156 -0.00069 -2.20781 D3 2.02694 -0.00009 -0.00215 0.00601 0.00387 2.03081 D4 -1.59915 -0.00017 0.00265 -0.00985 -0.00721 -1.60636 D5 2.52060 0.00006 0.00077 -0.00045 0.00031 2.52091 D6 0.47148 0.00003 -0.00227 0.00712 0.00486 0.47634 D7 3.11629 0.00000 0.00271 -0.00876 -0.00605 3.11023 D8 0.95285 0.00023 0.00082 0.00064 0.00147 0.95432 D9 -1.09627 0.00020 -0.00222 0.00821 0.00602 -1.09025 D10 1.51326 -0.00011 0.00328 -0.01109 -0.00782 1.50544 D11 -0.65018 0.00012 0.00139 -0.00169 -0.00030 -0.65048 D12 -2.69930 0.00009 -0.00165 0.00589 0.00425 -2.69505 D13 3.07573 -0.00059 0.00770 -0.03351 -0.02580 3.04993 D14 0.91944 -0.00035 0.00976 -0.03510 -0.02534 0.89410 D15 -1.12766 -0.00024 0.00919 -0.03207 -0.02289 -1.15055 D16 -1.64696 -0.00005 0.00768 -0.02907 -0.02139 -1.66835 D17 2.47993 0.00019 0.00974 -0.03067 -0.02093 2.45901 D18 0.43283 0.00030 0.00916 -0.02764 -0.01848 0.41435 D19 -0.09059 0.00014 0.00873 -0.03038 -0.02164 -0.11223 D20 -2.24688 0.00038 0.01080 -0.03197 -0.02117 -2.26805 D21 1.98920 0.00049 0.01022 -0.02894 -0.01872 1.97048 D22 1.47238 -0.00037 0.00908 -0.03566 -0.02658 1.44580 D23 -0.68391 -0.00014 0.01114 -0.03725 -0.02611 -0.71002 D24 -2.73101 -0.00002 0.01057 -0.03422 -0.02366 -2.75468 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.115357 0.001800 NO RMS Displacement 0.024838 0.001200 NO Predicted change in Energy=-1.160492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.001569 1.056518 -0.030586 2 6 0 -1.249914 2.645156 -0.419574 3 6 0 1.357170 2.345400 0.703935 4 6 0 -0.746808 0.943113 1.833450 5 6 0 1.258879 -0.509094 0.409825 6 8 0 -1.955773 3.566104 -0.599078 7 8 0 2.127783 3.103034 1.169142 8 8 0 -1.142478 0.902586 2.940811 9 8 0 1.978912 -1.387248 0.708021 10 15 0 1.087464 1.247005 -2.289337 11 15 0 -1.806934 -0.502969 -0.819122 12 17 0 0.349974 2.771021 -3.748781 13 17 0 1.177870 -0.561324 -3.608056 14 17 0 -1.401133 -2.696782 -0.981180 15 17 0 3.268371 1.760937 -2.258092 16 17 0 -2.754538 -0.116089 -2.810710 17 17 0 -3.656077 -0.557645 0.445927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057535 0.000000 3 C 2.011693 2.854648 0.000000 4 C 2.010689 2.868132 2.769285 0.000000 5 C 2.057628 4.114759 2.871289 2.856289 0.000000 6 O 3.231117 1.174139 3.763450 3.776092 5.287637 7 O 3.187744 3.760653 1.176550 3.656479 3.791968 8 O 3.186623 3.786856 3.651516 1.176625 3.763673 9 O 3.231073 5.287444 3.784077 3.758552 1.174105 10 P 2.514803 3.303661 3.199826 4.522640 3.224708 11 P 2.512595 3.221895 4.521556 3.201743 3.302961 12 Cl 4.109510 3.695822 4.585005 5.975406 5.373943 13 Cl 4.099607 5.132453 5.203312 5.964704 4.019037 14 Cl 4.116998 5.373507 5.989278 4.647485 3.714369 15 Cl 4.018767 4.957508 3.573218 5.790613 4.038425 16 Cl 4.084476 3.950431 5.942879 5.169247 5.160796 17 Cl 4.023434 4.098372 5.798870 3.555467 4.915328 6 7 8 9 10 6 O 0.000000 7 O 4.473977 0.000000 8 O 4.504063 4.321503 0.000000 9 O 6.459562 4.516351 4.468977 0.000000 10 P 4.182880 4.060564 5.696113 4.088779 0.000000 11 P 4.077736 5.695476 4.068683 4.176929 3.688019 12 Cl 3.983623 5.239924 7.104160 6.309336 2.235284 13 Cl 5.992439 6.095201 7.100331 4.466803 2.239922 14 Cl 6.298997 7.121446 5.329574 3.999123 4.843330 15 Cl 5.770843 3.853323 6.871749 4.513490 2.240860 16 Cl 4.368969 7.073828 6.059409 6.033478 4.109847 17 Cl 4.581307 6.883070 3.830784 5.701757 5.765381 11 12 13 14 15 11 P 0.000000 12 Cl 4.894299 0.000000 13 Cl 4.085414 3.436531 0.000000 14 Cl 2.236907 6.373607 4.255809 0.000000 15 Cl 5.740611 3.429207 3.403747 6.580731 0.000000 16 Cl 2.239208 4.342048 4.037056 3.440765 6.332775 17 Cl 2.241132 6.687603 6.308869 3.420134 7.786881 16 17 16 Cl 0.000000 17 Cl 3.407848 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 0.001102 1.034721 -0.001433 2 6 0 0.106127 1.064060 2.053210 3 6 0 -1.382582 2.492673 0.080440 4 6 0 1.382013 2.494064 -0.080656 5 6 0 -0.103837 1.063011 -2.056188 6 8 0 0.171032 1.125807 3.223927 7 8 0 -2.160419 3.373596 0.137141 8 8 0 2.152605 3.381679 -0.133304 9 8 0 -0.152842 1.127227 -3.227510 10 15 0 -1.844443 -0.673251 0.030538 11 15 0 1.843065 -0.673917 -0.030797 12 17 0 -2.538418 -1.516685 1.980798 13 17 0 -1.603119 -2.556206 -1.158367 14 17 0 2.468762 -1.614543 -1.961464 15 17 0 -3.801622 0.019204 -0.812913 16 17 0 1.630317 -2.492672 1.257970 17 17 0 3.837083 0.043248 0.698751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316781 0.1744498 0.1495186 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 996.5468726087 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577009796 A.U. after 15 cycles Convg = 0.5340D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000419756 0.000001892 -0.001335442 2 6 -0.001450840 0.001392608 0.000210671 3 6 0.000925988 0.001004462 0.000573982 4 6 -0.000188141 0.000200494 0.001885629 5 6 0.000542653 -0.001572574 0.001319879 6 8 0.001324733 -0.001439262 0.000068855 7 8 -0.001014674 -0.001042676 -0.000573009 8 8 0.000395083 -0.000112302 -0.001655873 9 8 -0.000861434 0.001446637 -0.000850807 10 15 -0.000170268 -0.000004460 0.000904862 11 15 0.000283416 0.000093564 0.000759263 12 17 0.000448265 -0.000034293 -0.000334236 13 17 -0.000052221 0.000157735 0.000095317 14 17 -0.000350425 0.000135574 -0.000197066 15 17 -0.000276933 0.000168892 -0.000489908 16 17 -0.000006949 -0.000129235 0.000058328 17 17 0.000031989 -0.000267056 -0.000440447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885629 RMS 0.000789713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001935643 RMS 0.000561034 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.15D-04 DEPred=-1.16D-04 R= 9.89D-01 SS= 1.41D+00 RLast= 9.20D-02 DXNew= 1.4270D+00 2.7615D-01 Trust test= 9.89D-01 RLast= 9.20D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00192 0.00233 0.03620 0.04409 0.04413 Eigenvalues --- 0.04414 0.04437 0.04437 0.04439 0.04797 Eigenvalues --- 0.05087 0.05564 0.05664 0.08286 0.08754 Eigenvalues --- 0.09297 0.09627 0.09978 0.10103 0.10607 Eigenvalues --- 0.11312 0.11366 0.11458 0.11543 0.11743 Eigenvalues --- 0.13711 0.13834 0.14425 0.14595 0.14736 Eigenvalues --- 0.15286 0.16033 0.16857 0.24946 0.24994 Eigenvalues --- 0.25000 0.25000 0.25001 0.25073 0.25684 Eigenvalues --- 0.27026 1.07609 1.08190 1.08698 1.17299 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.40049859D-05. DIIS coeffs: 0.99441 0.00559 Iteration 1 RMS(Cart)= 0.01538540 RMS(Int)= 0.00009307 Iteration 2 RMS(Cart)= 0.00009735 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88818 -0.00001 -0.00004 0.00138 0.00134 3.88952 R2 3.80155 -0.00008 -0.00001 -0.00031 -0.00031 3.80124 R3 3.79965 0.00013 -0.00002 0.00196 0.00194 3.80159 R4 3.88835 0.00000 -0.00004 0.00168 0.00164 3.88999 R5 4.75229 -0.00016 -0.00001 -0.00092 -0.00093 4.75136 R6 4.74812 0.00008 -0.00006 0.00446 0.00440 4.75252 R7 2.21880 -0.00194 0.00001 -0.00133 -0.00133 2.21747 R8 2.22336 -0.00156 0.00001 -0.00103 -0.00103 2.22233 R9 2.22350 -0.00169 0.00001 -0.00128 -0.00128 2.22222 R10 2.21874 -0.00183 0.00001 -0.00131 -0.00130 2.21743 R11 4.22407 0.00005 0.00004 -0.00062 -0.00059 4.22349 R12 4.23284 -0.00019 0.00001 -0.00055 -0.00054 4.23230 R13 4.23461 -0.00024 0.00004 -0.00253 -0.00249 4.23212 R14 4.22714 -0.00018 0.00003 -0.00163 -0.00161 4.22553 R15 4.23149 -0.00007 0.00004 -0.00117 -0.00113 4.23036 R16 4.23512 -0.00027 0.00002 -0.00161 -0.00159 4.23354 A1 1.55493 0.00000 0.00001 -0.00031 -0.00031 1.55462 A2 1.56474 -0.00006 -0.00002 0.00103 0.00101 1.56574 A3 1.60525 0.00012 0.00000 0.00135 0.00134 1.60660 A4 1.55474 0.00003 0.00000 0.00010 0.00010 1.55485 A5 1.51875 -0.00016 0.00000 -0.00016 -0.00016 1.51859 A6 1.56639 0.00005 0.00001 0.00005 0.00006 1.56645 A7 1.55772 0.00008 -0.00002 0.00142 0.00139 1.55912 A8 1.55650 -0.00029 0.00000 -0.00213 -0.00213 1.55437 A9 1.56042 0.00032 -0.00001 0.00208 0.00206 1.56248 A10 1.55540 0.00023 0.00003 -0.00024 -0.00021 1.55519 A11 1.60587 -0.00010 -0.00001 0.00013 0.00012 1.60599 A12 1.64716 -0.00025 0.00004 -0.00325 -0.00321 1.64395 A13 2.08886 0.00116 -0.00005 0.00699 0.00693 2.09579 A14 2.07729 -0.00051 0.00010 -0.00862 -0.00851 2.06879 A15 2.01121 0.00100 -0.00003 0.00523 0.00519 2.01639 A16 1.75113 -0.00046 -0.00001 -0.00123 -0.00122 1.74990 A17 1.74552 -0.00135 0.00000 -0.00419 -0.00422 1.74130 A18 1.72550 -0.00028 -0.00002 0.00099 0.00098 1.72648 A19 2.09566 0.00070 -0.00001 0.00277 0.00276 2.09842 A20 2.06686 -0.00016 0.00000 -0.00161 -0.00160 2.06526 A21 2.01622 0.00098 0.00001 0.00286 0.00287 2.01909 A22 1.75359 -0.00050 0.00000 -0.00275 -0.00274 1.75085 A23 1.73823 -0.00088 -0.00001 -0.00059 -0.00062 1.73761 A24 1.72854 -0.00053 0.00000 -0.00163 -0.00162 1.72692 A25 3.17052 -0.00063 -0.00007 -0.00461 -0.00468 3.16584 A26 3.17737 0.00009 -0.00002 0.00777 0.00775 3.18512 A27 3.18432 -0.00056 -0.00004 -0.01144 -0.01148 3.17284 A28 3.17595 -0.00104 -0.00014 -0.01123 -0.01137 3.16458 A29 3.17560 0.00011 0.00002 0.00166 0.00168 3.17729 A30 3.13116 0.00007 0.00001 0.00115 0.00116 3.13231 A31 3.13385 -0.00003 -0.00001 -0.00011 -0.00012 3.13372 A32 3.11018 -0.00012 -0.00002 -0.00189 -0.00191 3.10827 D1 -0.05189 -0.00002 0.00005 -0.01163 -0.01159 -0.06348 D2 -2.20781 0.00002 0.00000 -0.00794 -0.00794 -2.21574 D3 2.03081 -0.00004 -0.00002 -0.00684 -0.00685 2.02396 D4 -1.60636 -0.00002 0.00004 -0.01135 -0.01131 -1.61767 D5 2.52091 0.00002 0.00000 -0.00766 -0.00766 2.51325 D6 0.47634 -0.00004 -0.00003 -0.00655 -0.00657 0.46977 D7 3.11023 -0.00007 0.00003 -0.01138 -0.01135 3.09888 D8 0.95432 -0.00003 -0.00001 -0.00769 -0.00770 0.94662 D9 -1.09025 -0.00009 -0.00003 -0.00658 -0.00661 -1.09686 D10 1.50544 0.00001 0.00004 -0.01153 -0.01150 1.49394 D11 -0.65048 0.00005 0.00000 -0.00784 -0.00784 -0.65833 D12 -2.69505 -0.00001 -0.00002 -0.00674 -0.00676 -2.70181 D13 3.04993 -0.00002 0.00014 -0.01522 -0.01508 3.03485 D14 0.89410 0.00019 0.00014 -0.01213 -0.01199 0.88212 D15 -1.15055 0.00022 0.00013 -0.01099 -0.01086 -1.16141 D16 -1.66835 -0.00009 0.00012 -0.01422 -0.01410 -1.68246 D17 2.45901 0.00012 0.00012 -0.01113 -0.01101 2.44799 D18 0.41435 0.00015 0.00010 -0.00999 -0.00989 0.40447 D19 -0.11223 -0.00037 0.00012 -0.01628 -0.01616 -0.12839 D20 -2.26805 -0.00016 0.00012 -0.01319 -0.01307 -2.28112 D21 1.97048 -0.00012 0.00010 -0.01205 -0.01194 1.95854 D22 1.44580 -0.00015 0.00015 -0.01662 -0.01647 1.42933 D23 -0.71002 0.00006 0.00015 -0.01353 -0.01338 -0.72341 D24 -2.75468 0.00009 0.00013 -0.01239 -0.01226 -2.76693 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.061533 0.001800 NO RMS Displacement 0.015382 0.001200 NO Predicted change in Energy=-3.639033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000786 1.060111 -0.027575 2 6 0 -1.248588 2.650044 -0.416767 3 6 0 1.358385 2.348591 0.706399 4 6 0 -0.744758 0.946063 1.838032 5 6 0 1.258644 -0.506754 0.415335 6 8 0 -1.950161 3.572518 -0.600590 7 8 0 2.125491 3.104096 1.179420 8 8 0 -1.148949 0.896674 2.941231 9 8 0 1.984568 -1.382491 0.703471 10 15 0 1.087533 1.244764 -2.286608 11 15 0 -1.807087 -0.499719 -0.820703 12 17 0 0.347968 2.747087 -3.766870 13 17 0 1.179660 -0.579875 -3.582052 14 17 0 -1.398674 -2.689670 -1.013742 15 17 0 3.264900 1.768522 -2.269132 16 17 0 -2.765910 -0.094497 -2.802575 17 17 0 -3.651040 -0.575742 0.449321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058244 0.000000 3 C 2.011528 2.854590 0.000000 4 C 2.011714 2.870804 2.769637 0.000000 5 C 2.058494 4.116307 2.871874 2.854534 0.000000 6 O 3.231192 1.173436 3.762006 3.781288 5.288572 7 O 3.186811 3.760105 1.176005 3.650919 3.791238 8 O 3.187287 3.789510 3.659134 1.175950 3.761152 9 O 3.231464 5.288627 3.783264 3.762794 1.173415 10 P 2.514312 3.305840 3.201544 4.523181 3.224530 11 P 2.514924 3.224298 4.523839 3.207444 3.305532 12 Cl 4.117019 3.712358 4.603247 5.987710 5.376584 13 Cl 4.088681 5.133010 5.196024 5.950562 3.998836 14 Cl 4.121586 5.375077 5.995359 4.666774 3.724073 15 Cl 4.023820 4.957813 3.581210 5.798499 4.050717 16 Cl 4.084074 3.940413 5.940655 5.167500 5.169327 17 Cl 4.028375 4.114314 5.806217 3.562427 4.910286 6 7 8 9 10 6 O 0.000000 7 O 4.472001 0.000000 8 O 4.510718 4.324193 0.000000 9 O 6.460246 4.513961 4.474494 0.000000 10 P 4.181947 4.067902 5.696782 4.080161 0.000000 11 P 4.080690 5.696766 4.066350 4.180794 3.683874 12 Cl 3.998508 5.268096 7.117824 6.302049 2.234973 13 Cl 5.993935 6.094084 7.082079 4.433709 2.239636 14 Cl 6.299986 7.127231 5.344721 4.012962 4.825058 15 Cl 5.765006 3.869693 6.884044 4.517134 2.239543 16 Cl 4.354443 7.071993 6.048826 6.043040 4.112039 17 Cl 4.604711 6.887857 3.825975 5.698730 5.766596 11 12 13 14 15 11 P 0.000000 12 Cl 4.885275 0.000000 13 Cl 4.068431 3.434318 0.000000 14 Cl 2.236057 6.339463 4.206573 0.000000 15 Cl 5.741769 3.421885 3.403961 6.572701 0.000000 16 Cl 2.238608 4.324430 4.051012 3.435722 6.334514 17 Cl 2.240291 6.693992 6.291872 3.417953 7.792034 16 17 16 Cl 0.000000 17 Cl 3.404392 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 -0.001175 1.039796 -0.000703 2 6 0 0.106740 1.071941 2.054459 3 6 0 -1.386494 2.495927 0.081847 4 6 0 1.378057 2.501804 -0.085812 5 6 0 -0.107799 1.067242 -2.056251 6 8 0 0.168066 1.132692 3.224716 7 8 0 -2.158233 3.381530 0.137668 8 8 0 2.156896 3.381059 -0.142179 9 8 0 -0.168924 1.123359 -3.226728 10 15 0 -1.841842 -0.672688 0.032608 11 15 0 1.841491 -0.671502 -0.030521 12 17 0 -2.527733 -1.542376 1.973820 13 17 0 -1.585704 -2.542160 -1.173808 14 17 0 2.448264 -1.639154 -1.952870 15 17 0 -3.808475 0.007872 -0.794886 16 17 0 1.637360 -2.475353 1.279372 17 17 0 3.843885 0.045338 0.673368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314962 0.1747061 0.1495342 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 996.4603885764 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577044721 A.U. after 15 cycles Convg = 0.3642D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12225. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000366631 0.000050796 -0.000372222 2 6 -0.000166477 0.000282610 -0.000083761 3 6 -0.000043615 0.000158051 0.000623207 4 6 -0.000592819 -0.000329584 0.000092635 5 6 0.000155365 -0.000195409 -0.000126621 6 8 0.000361474 -0.000442187 0.000091415 7 8 -0.000111497 -0.000241582 -0.000464839 8 8 0.000427876 0.000191198 -0.000352994 9 8 -0.000361137 0.000369790 -0.000021203 10 15 -0.000404177 -0.000204050 0.000822325 11 15 0.000397687 0.000286354 0.000790473 12 17 0.000195735 0.000106524 -0.000276506 13 17 0.000059412 0.000041277 -0.000083759 14 17 -0.000194262 -0.000028772 -0.000057490 15 17 -0.000029696 0.000146545 -0.000257374 16 17 0.000008399 0.000022447 -0.000116160 17 17 -0.000068902 -0.000214007 -0.000207128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822325 RMS 0.000303840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000751999 RMS 0.000270288 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.49D-05 DEPred=-3.64D-05 R= 9.60D-01 SS= 1.41D+00 RLast= 6.04D-02 DXNew= 1.4270D+00 1.8115D-01 Trust test= 9.60D-01 RLast= 6.04D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00171 0.00238 0.03742 0.04406 0.04413 Eigenvalues --- 0.04416 0.04437 0.04438 0.04554 0.04614 Eigenvalues --- 0.05152 0.05519 0.07975 0.08194 0.09138 Eigenvalues --- 0.09600 0.09826 0.10090 0.10252 0.10663 Eigenvalues --- 0.11249 0.11362 0.11447 0.11541 0.11713 Eigenvalues --- 0.13463 0.13722 0.14051 0.14639 0.14807 Eigenvalues --- 0.14950 0.15698 0.17168 0.21775 0.24978 Eigenvalues --- 0.25000 0.25000 0.25002 0.25269 0.25690 Eigenvalues --- 0.26781 1.07601 1.08215 1.08686 1.10219 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.23565690D-05. DIIS coeffs: 0.96272 0.12535 -0.08806 Iteration 1 RMS(Cart)= 0.01120746 RMS(Int)= 0.00005629 Iteration 2 RMS(Cart)= 0.00006155 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88952 -0.00024 0.00055 -0.00104 -0.00049 3.88903 R2 3.80124 -0.00010 0.00012 -0.00055 -0.00043 3.80080 R3 3.80159 -0.00017 0.00028 0.00006 0.00034 3.80192 R4 3.88999 -0.00029 0.00058 -0.00120 -0.00062 3.88937 R5 4.75136 -0.00025 0.00018 -0.00274 -0.00256 4.74880 R6 4.75252 -0.00027 0.00078 -0.00085 -0.00007 4.75245 R7 2.21747 -0.00058 -0.00004 -0.00086 -0.00090 2.21657 R8 2.22233 -0.00041 -0.00005 -0.00061 -0.00065 2.22168 R9 2.22222 -0.00049 -0.00007 -0.00075 -0.00083 2.22140 R10 2.21743 -0.00050 -0.00005 -0.00079 -0.00084 2.21660 R11 4.22349 0.00019 -0.00057 0.00224 0.00167 4.22516 R12 4.23230 0.00002 -0.00017 0.00064 0.00047 4.23277 R13 4.23212 0.00000 -0.00050 0.00000 -0.00050 4.23163 R14 4.22553 0.00000 -0.00037 0.00024 -0.00013 4.22540 R15 4.23036 0.00010 -0.00053 0.00137 0.00084 4.23120 R16 4.23354 -0.00005 -0.00022 -0.00028 -0.00050 4.23304 A1 1.55462 -0.00001 -0.00009 -0.00003 -0.00012 1.55450 A2 1.56574 0.00002 0.00036 0.00052 0.00088 1.56662 A3 1.60660 -0.00012 0.00001 -0.00052 -0.00051 1.60608 A4 1.55485 0.00006 0.00005 0.00042 0.00047 1.55531 A5 1.51859 0.00009 0.00007 0.00030 0.00037 1.51896 A6 1.56645 0.00003 -0.00011 0.00026 0.00015 1.56660 A7 1.55912 0.00015 0.00030 0.00065 0.00095 1.56007 A8 1.55437 0.00003 0.00005 -0.00037 -0.00032 1.55405 A9 1.56248 -0.00028 0.00016 0.00001 0.00016 1.56264 A10 1.55519 0.00007 -0.00042 0.00040 -0.00002 1.55516 A11 1.60599 -0.00009 0.00018 -0.00063 -0.00046 1.60553 A12 1.64395 0.00004 -0.00052 -0.00096 -0.00148 1.64247 A13 2.09579 0.00054 0.00056 0.00413 0.00469 2.10048 A14 2.06879 0.00006 -0.00126 -0.00213 -0.00338 2.06541 A15 2.01639 0.00046 0.00026 0.00349 0.00375 2.02014 A16 1.74990 -0.00037 0.00013 -0.00165 -0.00151 1.74839 A17 1.74130 -0.00069 0.00012 -0.00492 -0.00482 1.73648 A18 1.72648 -0.00027 0.00031 -0.00034 -0.00002 1.72645 A19 2.09842 0.00040 0.00004 0.00247 0.00250 2.10092 A20 2.06526 -0.00036 -0.00001 -0.00239 -0.00240 2.06286 A21 2.01909 0.00073 -0.00026 0.00455 0.00428 2.02337 A22 1.75085 -0.00012 0.00003 -0.00255 -0.00252 1.74834 A23 1.73761 -0.00063 0.00021 -0.00171 -0.00151 1.73610 A24 1.72692 -0.00022 0.00004 -0.00141 -0.00137 1.72555 A25 3.16584 -0.00002 0.00126 -0.00033 0.00093 3.16678 A26 3.18512 -0.00075 0.00009 -0.00787 -0.00778 3.17734 A27 3.17284 0.00072 0.00107 0.00673 0.00780 3.18063 A28 3.16458 0.00025 0.00260 0.00024 0.00284 3.16743 A29 3.17729 0.00003 -0.00041 0.00164 0.00124 3.17853 A30 3.13231 0.00002 -0.00014 0.00095 0.00081 3.13312 A31 3.13372 -0.00007 0.00024 -0.00152 -0.00128 3.13244 A32 3.10827 -0.00001 0.00043 -0.00141 -0.00098 3.10729 D1 -0.06348 0.00002 -0.00029 -0.01293 -0.01323 -0.07671 D2 -2.21574 -0.00003 0.00024 -0.01240 -0.01216 -2.22791 D3 2.02396 -0.00009 0.00060 -0.01318 -0.01257 2.01139 D4 -1.61767 0.00002 -0.00021 -0.01293 -0.01315 -1.63082 D5 2.51325 -0.00002 0.00031 -0.01239 -0.01208 2.50117 D6 0.46977 -0.00008 0.00067 -0.01317 -0.01249 0.45728 D7 3.09888 -0.00001 -0.00011 -0.01317 -0.01329 3.08560 D8 0.94662 -0.00005 0.00042 -0.01264 -0.01222 0.93440 D9 -1.09686 -0.00011 0.00078 -0.01341 -0.01263 -1.10950 D10 1.49394 0.00008 -0.00026 -0.01258 -0.01285 1.48109 D11 -0.65833 0.00003 0.00027 -0.01205 -0.01178 -0.67011 D12 -2.70181 -0.00003 0.00063 -0.01282 -0.01219 -2.71400 D13 3.03485 -0.00013 -0.00171 -0.00524 -0.00695 3.02790 D14 0.88212 0.00002 -0.00178 -0.00132 -0.00310 0.87902 D15 -1.16141 0.00000 -0.00161 -0.00126 -0.00287 -1.16428 D16 -1.68246 -0.00011 -0.00136 -0.00472 -0.00608 -1.68854 D17 2.44799 0.00004 -0.00143 -0.00080 -0.00223 2.44576 D18 0.40447 0.00002 -0.00126 -0.00074 -0.00200 0.40247 D19 -0.12839 -0.00008 -0.00130 -0.00508 -0.00639 -0.13478 D20 -2.28112 0.00006 -0.00138 -0.00116 -0.00254 -2.28366 D21 1.95854 0.00005 -0.00120 -0.00110 -0.00231 1.95623 D22 1.42933 -0.00001 -0.00173 -0.00477 -0.00649 1.42283 D23 -0.72341 0.00013 -0.00180 -0.00084 -0.00264 -0.72605 D24 -2.76693 0.00012 -0.00163 -0.00079 -0.00241 -2.76934 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.039842 0.001800 NO RMS Displacement 0.011211 0.001200 NO Predicted change in Energy=-1.834720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000931 1.060464 -0.025216 2 6 0 -1.246321 2.651987 -0.414265 3 6 0 1.359145 2.346871 0.710090 4 6 0 -0.745648 0.944567 1.840172 5 6 0 1.256471 -0.507937 0.416493 6 8 0 -1.946001 3.575600 -0.596539 7 8 0 2.131177 3.101344 1.175831 8 8 0 -1.142751 0.898922 2.945639 9 8 0 1.980173 -1.384077 0.707178 10 15 0 1.085969 1.244297 -2.283489 11 15 0 -1.807569 -0.497481 -0.821165 12 17 0 0.338266 2.728031 -3.779661 13 17 0 1.192796 -0.589968 -3.564565 14 17 0 -1.401901 -2.686452 -1.029667 15 17 0 3.257826 1.789605 -2.276177 16 17 0 -2.765361 -0.082378 -2.801996 17 17 0 -3.654140 -0.583674 0.443932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057985 0.000000 3 C 2.011299 2.854071 0.000000 4 C 2.011892 2.872011 2.770144 0.000000 5 C 2.058166 4.115732 2.871701 2.853964 0.000000 6 O 3.230420 1.172961 3.760458 3.781633 5.287470 7 O 3.186469 3.760029 1.175660 3.656386 3.790595 8 O 3.186820 3.791163 3.654274 1.175513 3.759268 9 O 3.230628 5.287505 3.782282 3.759835 1.172972 10 P 2.512955 3.303811 3.201845 4.522084 3.223244 11 P 2.514890 3.224860 4.523622 3.207786 3.304580 12 Cl 4.122098 3.720563 4.620102 5.994843 5.377945 13 Cl 4.083614 5.136531 5.188966 5.943362 3.982412 14 Cl 4.124442 5.376045 5.998706 4.674499 3.728840 15 Cl 4.027154 4.949521 3.582363 5.803984 4.066275 16 Cl 4.081504 3.935162 5.936965 5.165616 5.168646 17 Cl 4.033513 4.123542 5.813085 3.569920 4.911271 6 7 8 9 10 6 O 0.000000 7 O 4.470972 0.000000 8 O 4.511855 4.324522 0.000000 9 O 6.458554 4.512365 4.469390 0.000000 10 P 4.180146 4.063001 5.694757 4.080691 0.000000 11 P 4.081619 5.696776 4.071945 4.179578 3.680319 12 Cl 4.008556 5.283066 7.125216 6.303730 2.235857 13 Cl 6.001099 6.080929 7.074908 4.415694 2.239887 14 Cl 6.300551 7.130599 5.359583 4.018860 4.817920 15 Cl 5.752459 3.860875 6.886636 4.539280 2.239281 16 Cl 4.349276 7.066490 6.052365 6.043907 4.106295 17 Cl 4.615180 6.898183 3.842356 5.696966 5.766189 11 12 13 14 15 11 P 0.000000 12 Cl 4.874550 0.000000 13 Cl 4.066570 3.433017 0.000000 14 Cl 2.235986 6.317221 4.189679 0.000000 15 Cl 5.745090 3.415397 3.403918 6.580420 0.000000 16 Cl 2.239055 4.299620 4.062778 3.432400 6.329265 17 Cl 2.240027 6.689203 6.289744 3.415516 7.797867 16 17 16 Cl 0.000000 17 Cl 3.402540 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 -0.001886 1.042559 -0.000089 2 6 0 0.103755 1.073678 2.054947 3 6 0 -1.388526 2.497143 0.081988 4 6 0 1.376585 2.505558 -0.084695 5 6 0 -0.107069 1.070190 -2.055380 6 8 0 0.163781 1.135357 3.224746 7 8 0 -2.167831 3.375683 0.137009 8 8 0 2.147671 3.390999 -0.141720 9 8 0 -0.165530 1.129264 -3.225404 10 15 0 -1.838277 -0.672555 0.031497 11 15 0 1.841526 -0.667883 -0.029960 12 17 0 -2.513771 -1.568877 1.965242 13 17 0 -1.581297 -2.528193 -1.196373 14 17 0 2.445009 -1.646347 -1.947784 15 17 0 -3.815565 0.004577 -0.772369 16 17 0 1.635262 -2.468482 1.284827 17 17 0 3.847848 0.041984 0.668955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314438 0.1748460 0.1495157 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 996.4902476325 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577063116 A.U. after 14 cycles Convg = 0.5928D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12226. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000156807 -0.000265939 -0.000388133 2 6 0.000259658 -0.000272529 0.000237299 3 6 -0.000089459 -0.000163350 -0.000186622 4 6 0.000173493 0.000057592 -0.000384141 5 6 -0.000325795 0.000373699 -0.000006906 6 8 -0.000168117 0.000243531 -0.000136711 7 8 0.000109959 0.000135422 0.000113511 8 8 -0.000156685 -0.000042712 0.000273720 9 8 0.000193762 -0.000279334 0.000043349 10 15 -0.000215662 -0.000054314 0.000328062 11 15 0.000234034 0.000181278 0.000377409 12 17 0.000005458 0.000033796 -0.000065684 13 17 0.000053834 0.000043679 -0.000026050 14 17 -0.000055660 -0.000050315 0.000057990 15 17 0.000102251 0.000056366 -0.000077949 16 17 0.000024706 0.000097867 -0.000124394 17 17 0.000011031 -0.000094738 -0.000034751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388133 RMS 0.000186370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000338828 RMS 0.000125568 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.84D-05 DEPred=-1.83D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 4.88D-02 DXNew= 1.4270D+00 1.4640D-01 Trust test= 1.00D+00 RLast= 4.88D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00167 0.00228 0.03863 0.04347 0.04413 Eigenvalues --- 0.04414 0.04423 0.04437 0.04478 0.04780 Eigenvalues --- 0.05178 0.05523 0.08117 0.08911 0.09317 Eigenvalues --- 0.09635 0.09997 0.10031 0.10079 0.10714 Eigenvalues --- 0.11312 0.11366 0.11495 0.11565 0.11751 Eigenvalues --- 0.13150 0.13721 0.13983 0.14631 0.14789 Eigenvalues --- 0.15029 0.15601 0.17597 0.19556 0.24987 Eigenvalues --- 0.25000 0.25000 0.25070 0.25427 0.26268 Eigenvalues --- 0.26380 1.07633 1.08219 1.08693 1.20817 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.44649509D-06. DIIS coeffs: 1.12485 -0.08611 -0.12209 0.08335 Iteration 1 RMS(Cart)= 0.00826105 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88903 -0.00010 -0.00058 0.00051 -0.00007 3.88896 R2 3.80080 -0.00003 -0.00017 0.00032 0.00015 3.80095 R3 3.80192 -0.00011 -0.00021 -0.00003 -0.00024 3.80168 R4 3.88937 -0.00014 -0.00062 0.00015 -0.00047 3.88890 R5 4.74880 -0.00016 -0.00049 -0.00162 -0.00211 4.74668 R6 4.75245 -0.00032 -0.00074 -0.00286 -0.00360 4.74885 R7 2.21657 0.00031 -0.00008 0.00007 -0.00001 2.21656 R8 2.22168 0.00020 -0.00004 -0.00004 -0.00008 2.22159 R9 2.22140 0.00031 -0.00004 0.00004 0.00000 2.22140 R10 2.21660 0.00034 -0.00006 0.00010 0.00003 2.21663 R11 4.22516 0.00006 0.00075 0.00021 0.00096 4.22611 R12 4.23277 -0.00002 0.00022 -0.00052 -0.00030 4.23247 R13 4.23163 0.00011 0.00040 0.00049 0.00089 4.23252 R14 4.22540 0.00003 0.00033 -0.00006 0.00027 4.22567 R15 4.23120 0.00012 0.00060 0.00058 0.00119 4.23239 R16 4.23304 -0.00003 0.00014 -0.00061 -0.00047 4.23257 A1 1.55450 -0.00003 0.00007 -0.00028 -0.00021 1.55429 A2 1.56662 -0.00005 -0.00022 -0.00015 -0.00037 1.56625 A3 1.60608 -0.00007 -0.00006 -0.00083 -0.00089 1.60519 A4 1.55531 0.00008 0.00001 0.00090 0.00091 1.55623 A5 1.51896 0.00006 -0.00002 0.00035 0.00033 1.51929 A6 1.56660 0.00001 0.00012 -0.00028 -0.00017 1.56644 A7 1.56007 -0.00013 -0.00016 -0.00046 -0.00063 1.55944 A8 1.55405 -0.00001 -0.00010 0.00020 0.00011 1.55416 A9 1.56264 -0.00014 -0.00012 -0.00036 -0.00048 1.56216 A10 1.55516 0.00012 0.00039 0.00074 0.00113 1.55629 A11 1.60553 -0.00006 -0.00023 -0.00033 -0.00056 1.60498 A12 1.64247 0.00021 0.00029 0.00043 0.00073 1.64319 A13 2.10048 0.00001 0.00008 0.00034 0.00042 2.10090 A14 2.06541 0.00013 0.00074 0.00040 0.00113 2.06654 A15 2.02014 0.00015 0.00024 0.00110 0.00135 2.02149 A16 1.74839 -0.00009 -0.00032 -0.00062 -0.00094 1.74745 A17 1.73648 -0.00013 -0.00073 -0.00130 -0.00202 1.73447 A18 1.72645 -0.00015 -0.00029 -0.00038 -0.00068 1.72578 A19 2.10092 0.00012 0.00028 0.00065 0.00093 2.10186 A20 2.06286 -0.00032 -0.00029 -0.00148 -0.00177 2.06109 A21 2.02337 0.00023 0.00079 0.00160 0.00240 2.02577 A22 1.74834 0.00013 -0.00035 -0.00007 -0.00042 1.74791 A23 1.73610 -0.00023 -0.00039 -0.00105 -0.00145 1.73466 A24 1.72555 0.00007 -0.00022 0.00019 -0.00003 1.72553 A25 3.16678 -0.00019 -0.00110 -0.00232 -0.00341 3.16336 A26 3.17734 0.00009 -0.00103 0.00233 0.00130 3.17864 A27 3.18063 -0.00014 -0.00008 -0.00153 -0.00161 3.17902 A28 3.16743 -0.00006 -0.00215 0.00293 0.00078 3.16821 A29 3.17853 -0.00004 0.00054 -0.00173 -0.00119 3.17734 A30 3.13312 -0.00002 0.00024 -0.00061 -0.00037 3.13275 A31 3.13244 0.00002 -0.00039 0.00090 0.00052 3.13296 A32 3.10729 0.00007 -0.00054 0.00245 0.00191 3.10920 D1 -0.07671 -0.00004 -0.00142 -0.00834 -0.00976 -0.08646 D2 -2.22791 -0.00005 -0.00177 -0.00816 -0.00993 -2.23783 D3 2.01139 -0.00007 -0.00216 -0.00889 -0.01105 2.00033 D4 -1.63082 -0.00001 -0.00148 -0.00806 -0.00954 -1.64035 D5 2.50117 -0.00002 -0.00183 -0.00788 -0.00971 2.49146 D6 0.45728 -0.00004 -0.00222 -0.00861 -0.01083 0.44644 D7 3.08560 -0.00001 -0.00159 -0.00778 -0.00937 3.07623 D8 0.93440 -0.00002 -0.00195 -0.00759 -0.00954 0.92486 D9 -1.10950 -0.00005 -0.00233 -0.00832 -0.01066 -1.12016 D10 1.48109 0.00004 -0.00140 -0.00749 -0.00888 1.47221 D11 -0.67011 0.00003 -0.00175 -0.00730 -0.00905 -0.67916 D12 -2.71400 0.00001 -0.00214 -0.00804 -0.01018 -2.72418 D13 3.02790 0.00002 0.00070 0.00347 0.00417 3.03207 D14 0.87902 0.00003 0.00126 0.00446 0.00572 0.88474 D15 -1.16428 0.00001 0.00113 0.00405 0.00518 -1.15910 D16 -1.68854 -0.00003 0.00048 0.00332 0.00379 -1.68474 D17 2.44576 -0.00001 0.00104 0.00431 0.00535 2.45111 D18 0.40247 -0.00004 0.00091 0.00389 0.00480 0.40727 D19 -0.13478 -0.00004 0.00038 0.00351 0.00389 -0.13089 D20 -2.28366 -0.00002 0.00094 0.00450 0.00544 -2.27822 D21 1.95623 -0.00005 0.00081 0.00409 0.00490 1.96113 D22 1.42283 0.00009 0.00077 0.00424 0.00501 1.42784 D23 -0.72605 0.00010 0.00133 0.00523 0.00656 -0.71949 D24 -2.76934 0.00007 0.00120 0.00482 0.00601 -2.76333 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.038048 0.001800 NO RMS Displacement 0.008263 0.001200 NO Predicted change in Energy=-4.415471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000410 1.059089 -0.024858 2 6 0 -1.243645 2.652720 -0.411963 3 6 0 1.362030 2.343347 0.710044 4 6 0 -0.744676 0.943412 1.840586 5 6 0 1.255088 -0.510854 0.415617 6 8 0 -1.941121 3.577412 -0.597142 7 8 0 2.134554 3.096598 1.176834 8 8 0 -1.143176 0.897039 2.945521 9 8 0 1.976301 -1.389239 0.705790 10 15 0 1.084203 1.245207 -2.282800 11 15 0 -1.807486 -0.496253 -0.818886 12 17 0 0.325361 2.719230 -3.783710 13 17 0 1.206384 -0.590180 -3.560612 14 17 0 -1.407855 -2.687062 -1.021171 15 17 0 3.251641 1.809739 -2.280438 16 17 0 -2.756877 -0.083281 -2.804910 17 17 0 -3.659119 -0.577202 0.438694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057947 0.000000 3 C 2.011378 2.853797 0.000000 4 C 2.011764 2.871355 2.770587 0.000000 5 C 2.057916 4.115430 2.871339 2.853854 0.000000 6 O 3.230452 1.172953 3.760646 3.783114 5.287283 7 O 3.186468 3.759459 1.175616 3.656056 3.790332 8 O 3.186743 3.790146 3.655847 1.175515 3.759554 9 O 3.230409 5.287235 3.782796 3.759353 1.172991 10 P 2.511837 3.301515 3.200034 4.520862 3.224037 11 P 2.512985 3.224831 4.521812 3.205463 3.302056 12 Cl 4.122034 3.719527 4.627073 5.994265 5.378865 13 Cl 4.083870 5.141307 5.183465 5.944028 3.977318 14 Cl 4.123978 5.376930 5.997865 4.670096 3.727131 15 Cl 4.028269 4.940588 3.577479 5.805507 4.079227 16 Cl 4.078211 3.937228 5.933702 5.165624 5.162410 17 Cl 4.034660 4.121957 5.815082 3.573730 4.914710 6 7 8 9 10 6 O 0.000000 7 O 4.470940 0.000000 8 O 4.513488 4.325486 0.000000 9 O 6.458440 4.513276 4.469295 0.000000 10 P 4.175309 4.062014 5.693662 4.082624 0.000000 11 P 4.081884 5.694836 4.068579 4.176015 3.679347 12 Cl 4.003453 5.293636 7.124573 6.305611 2.236362 13 Cl 6.004812 6.074308 7.075452 4.408338 2.239727 14 Cl 6.301414 7.129559 5.352614 4.014878 4.823361 15 Cl 5.737851 3.854429 6.888983 4.558236 2.239752 16 Cl 4.352053 7.063428 6.052479 6.036018 4.097728 17 Cl 4.613599 6.899877 3.845457 5.699886 5.764270 11 12 13 14 15 11 P 0.000000 12 Cl 4.866061 0.000000 13 Cl 4.075450 3.431934 0.000000 14 Cl 2.236128 6.313768 4.204750 0.000000 15 Cl 5.748783 3.413226 3.403165 6.596809 0.000000 16 Cl 2.239683 4.279289 4.066384 3.432385 6.321462 17 Cl 2.239778 6.676170 6.298233 3.413342 7.800627 16 17 16 Cl 0.000000 17 Cl 3.402787 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 -0.000657 1.042313 -0.000225 2 6 0 0.100858 1.072510 2.054994 3 6 0 -1.387224 2.497172 0.080126 4 6 0 1.378683 2.504553 -0.080679 5 6 0 -0.101845 1.071780 -2.055441 6 8 0 0.156271 1.130241 3.225214 7 8 0 -2.165273 3.376808 0.134475 8 8 0 2.151803 3.388399 -0.134868 9 8 0 -0.156172 1.131226 -3.225664 10 15 0 -1.837609 -0.670599 0.029181 11 15 0 1.841269 -0.666942 -0.029428 12 17 0 -2.504475 -1.580438 1.960191 13 17 0 -1.591247 -2.518450 -1.212240 14 17 0 2.454117 -1.638753 -1.947831 15 17 0 -3.820759 0.012024 -0.756714 16 17 0 1.624340 -2.473558 1.276426 17 17 0 3.846070 0.034263 0.681691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315782 0.1748278 0.1495305 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 996.5708679057 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577068689 A.U. after 13 cycles Convg = 0.7105D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12225. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000028926 -0.000055579 -0.000029725 2 6 0.000219340 -0.000274326 -0.000095826 3 6 -0.000089451 -0.000062520 -0.000057598 4 6 0.000065259 -0.000030365 -0.000287326 5 6 -0.000314067 0.000155030 -0.000055039 6 8 -0.000165453 0.000225895 0.000032782 7 8 0.000128877 0.000108901 0.000070640 8 8 -0.000094797 -0.000002941 0.000259617 9 8 0.000205009 -0.000172803 0.000044163 10 15 -0.000040571 0.000070327 -0.000043816 11 15 0.000038058 0.000029935 0.000064026 12 17 -0.000037057 -0.000001246 0.000026399 13 17 0.000011169 -0.000026701 0.000027693 14 17 0.000014815 -0.000020666 0.000047100 15 17 0.000053917 0.000007403 0.000005995 16 17 0.000030944 0.000062447 -0.000040890 17 17 0.000002933 -0.000012790 0.000031804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314067 RMS 0.000113880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000276290 RMS 0.000079452 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -5.57D-06 DEPred=-4.42D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 3.95D-02 DXNew= 1.4270D+00 1.1848D-01 Trust test= 1.26D+00 RLast= 3.95D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00130 0.00201 0.03997 0.04382 0.04413 Eigenvalues --- 0.04415 0.04430 0.04451 0.04554 0.05142 Eigenvalues --- 0.05505 0.05805 0.08120 0.08485 0.09108 Eigenvalues --- 0.09626 0.09956 0.10135 0.10424 0.10698 Eigenvalues --- 0.11341 0.11402 0.11466 0.11565 0.11740 Eigenvalues --- 0.12956 0.13725 0.13958 0.14612 0.14751 Eigenvalues --- 0.15145 0.15567 0.17283 0.21252 0.24989 Eigenvalues --- 0.25000 0.25036 0.25102 0.25391 0.26370 Eigenvalues --- 0.26684 1.07621 1.08223 1.08697 1.19792 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.07262378D-07. DIIS coeffs: 1.11523 -0.02321 -0.10216 -0.03002 0.04016 Iteration 1 RMS(Cart)= 0.00697812 RMS(Int)= 0.00002186 Iteration 2 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88896 -0.00006 -0.00034 0.00011 -0.00023 3.88872 R2 3.80095 0.00006 -0.00007 0.00057 0.00050 3.80145 R3 3.80168 -0.00001 -0.00018 0.00018 0.00000 3.80168 R4 3.88890 -0.00006 -0.00042 0.00009 -0.00033 3.88856 R5 4.74668 -0.00002 -0.00053 -0.00042 -0.00095 4.74573 R6 4.74885 -0.00013 -0.00090 -0.00143 -0.00233 4.74653 R7 2.21656 0.00027 -0.00003 0.00016 0.00012 2.21668 R8 2.22159 0.00018 -0.00002 0.00006 0.00004 2.22163 R9 2.22140 0.00028 -0.00001 0.00014 0.00014 2.22154 R10 2.21663 0.00027 -0.00002 0.00015 0.00014 2.21677 R11 4.22611 -0.00001 0.00054 -0.00043 0.00011 4.22622 R12 4.23247 0.00001 0.00010 -0.00027 -0.00017 4.23230 R13 4.23252 0.00005 0.00035 0.00012 0.00048 4.23299 R14 4.22567 0.00002 0.00023 -0.00019 0.00004 4.22571 R15 4.23239 0.00003 0.00049 -0.00001 0.00048 4.23286 R16 4.23257 0.00002 0.00004 -0.00026 -0.00021 4.23235 A1 1.55429 0.00001 0.00001 0.00004 0.00006 1.55435 A2 1.56625 0.00001 -0.00015 0.00019 0.00004 1.56628 A3 1.60519 -0.00006 -0.00019 -0.00059 -0.00078 1.60441 A4 1.55623 0.00001 0.00012 0.00024 0.00036 1.55659 A5 1.51929 0.00006 0.00004 0.00028 0.00033 1.51961 A6 1.56644 0.00004 0.00004 0.00024 0.00029 1.56673 A7 1.55944 0.00001 -0.00016 0.00020 0.00004 1.55948 A8 1.55416 0.00001 0.00002 0.00003 0.00004 1.55421 A9 1.56216 -0.00013 -0.00017 -0.00043 -0.00060 1.56156 A10 1.55629 0.00005 0.00032 0.00041 0.00073 1.55703 A11 1.60498 -0.00006 -0.00019 -0.00052 -0.00071 1.60427 A12 1.64319 0.00006 0.00027 -0.00007 0.00020 1.64339 A13 2.10090 -0.00009 0.00003 0.00032 0.00036 2.10126 A14 2.06654 -0.00005 0.00062 -0.00118 -0.00056 2.06598 A15 2.02149 0.00002 0.00024 0.00072 0.00096 2.02245 A16 1.74745 0.00009 -0.00027 0.00019 -0.00009 1.74736 A17 1.73447 0.00005 -0.00062 -0.00005 -0.00066 1.73381 A18 1.72578 0.00001 -0.00025 0.00006 -0.00019 1.72559 A19 2.10186 -0.00003 0.00024 0.00010 0.00035 2.10220 A20 2.06109 -0.00016 -0.00038 -0.00092 -0.00129 2.05980 A21 2.02577 0.00001 0.00071 0.00035 0.00106 2.02683 A22 1.74791 0.00013 -0.00022 0.00045 0.00023 1.74815 A23 1.73466 0.00000 -0.00039 -0.00035 -0.00073 1.73392 A24 1.72553 0.00010 -0.00010 0.00049 0.00039 1.72592 A25 3.16336 0.00015 -0.00076 0.00280 0.00204 3.16541 A26 3.17864 -0.00001 -0.00082 0.00039 -0.00043 3.17821 A27 3.17902 0.00001 0.00036 -0.00031 0.00005 3.17907 A28 3.16821 -0.00009 -0.00053 -0.00151 -0.00203 3.16618 A29 3.17734 0.00006 0.00012 0.00080 0.00091 3.17825 A30 3.13275 0.00002 0.00007 0.00026 0.00033 3.13308 A31 3.13296 0.00001 -0.00016 0.00064 0.00047 3.13343 A32 3.10920 -0.00006 -0.00002 -0.00079 -0.00080 3.10840 D1 -0.08646 -0.00001 -0.00189 -0.00728 -0.00918 -0.09564 D2 -2.23783 0.00000 -0.00216 -0.00666 -0.00882 -2.24665 D3 2.00033 0.00001 -0.00252 -0.00639 -0.00891 1.99143 D4 -1.64035 -0.00001 -0.00190 -0.00734 -0.00924 -1.64960 D5 2.49146 -0.00001 -0.00216 -0.00672 -0.00888 2.48258 D6 0.44644 0.00000 -0.00253 -0.00645 -0.00898 0.43747 D7 3.07623 -0.00006 -0.00194 -0.00758 -0.00952 3.06671 D8 0.92486 -0.00005 -0.00220 -0.00696 -0.00916 0.91570 D9 -1.12016 -0.00004 -0.00257 -0.00669 -0.00925 -1.12941 D10 1.47221 0.00000 -0.00177 -0.00709 -0.00886 1.46335 D11 -0.67916 0.00001 -0.00204 -0.00647 -0.00850 -0.68766 D12 -2.72418 0.00002 -0.00240 -0.00620 -0.00860 -2.73277 D13 3.03207 -0.00001 0.00103 0.00173 0.00276 3.03483 D14 0.88474 -0.00002 0.00151 0.00188 0.00340 0.88813 D15 -1.15910 -0.00003 0.00136 0.00165 0.00301 -1.15609 D16 -1.68474 0.00001 0.00088 0.00192 0.00280 -1.68195 D17 2.45111 0.00000 0.00136 0.00208 0.00344 2.45455 D18 0.40727 -0.00002 0.00121 0.00184 0.00305 0.41032 D19 -0.13089 0.00001 0.00089 0.00194 0.00283 -0.12806 D20 -2.27822 0.00000 0.00138 0.00209 0.00347 -2.27475 D21 1.96113 -0.00002 0.00123 0.00186 0.00308 1.96421 D22 1.42784 0.00006 0.00121 0.00231 0.00352 1.43136 D23 -0.71949 0.00005 0.00170 0.00246 0.00416 -0.71533 D24 -2.76333 0.00003 0.00155 0.00223 0.00377 -2.75956 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.030584 0.001800 NO RMS Displacement 0.006978 0.001200 NO Predicted change in Energy=-1.752026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000045 1.058358 -0.024678 2 6 0 -1.241522 2.653369 -0.411086 3 6 0 1.363980 2.340943 0.710928 4 6 0 -0.744886 0.942183 1.840507 5 6 0 1.253258 -0.513405 0.414737 6 8 0 -1.938493 3.579094 -0.593400 7 8 0 2.137765 3.092934 1.177709 8 8 0 -1.143951 0.895849 2.945316 9 8 0 1.974885 -1.392337 0.702510 10 15 0 1.083333 1.245726 -2.282549 11 15 0 -1.807566 -0.494729 -0.818210 12 17 0 0.314297 2.709281 -3.788590 13 17 0 1.218262 -0.592991 -3.554119 14 17 0 -1.411941 -2.686689 -1.016087 15 17 0 3.246892 1.825923 -2.283682 16 17 0 -2.750773 -0.082243 -2.807563 17 17 0 -3.662298 -0.571545 0.434852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057824 0.000000 3 C 2.011642 2.853974 0.000000 4 C 2.011765 2.871320 2.771244 0.000000 5 C 2.057739 4.115139 2.871809 2.853793 0.000000 6 O 3.230346 1.173019 3.760401 3.781785 5.286981 7 O 3.186764 3.759929 1.175636 3.657145 3.790799 8 O 3.186815 3.789965 3.656570 1.175586 3.759845 9 O 3.230333 5.287070 3.782942 3.760608 1.173064 10 P 2.511333 3.299815 3.199869 4.520410 3.224712 11 P 2.511754 3.224388 4.520841 3.203557 3.299872 12 Cl 4.122062 3.719036 4.634993 5.994266 5.379155 13 Cl 4.082669 5.144711 5.178786 5.942449 3.969808 14 Cl 4.123314 5.376922 5.997115 4.666240 3.724742 15 Cl 4.029250 4.933268 3.574673 5.807256 4.090049 16 Cl 4.075773 3.937577 5.931509 5.165034 5.157653 17 Cl 4.034830 4.120175 5.815692 3.574707 4.915941 6 7 8 9 10 6 O 0.000000 7 O 4.470912 0.000000 8 O 4.511498 4.326809 0.000000 9 O 6.458253 4.513313 4.471365 0.000000 10 P 4.174837 4.061698 5.693310 4.082256 0.000000 11 P 4.082122 5.693914 4.066721 4.174353 3.678419 12 Cl 4.005106 5.304371 7.124641 6.304823 2.236419 13 Cl 6.011427 6.068091 7.073850 4.396627 2.239638 14 Cl 6.302060 7.128618 5.347813 4.012419 4.826406 15 Cl 5.728776 3.849248 6.891078 4.570836 2.240004 16 Cl 4.355193 7.061299 6.052615 6.030655 4.091394 17 Cl 4.610489 6.900795 3.846783 5.702909 5.762617 11 12 13 14 15 11 P 0.000000 12 Cl 4.857071 0.000000 13 Cl 4.080501 3.431782 0.000000 14 Cl 2.236149 6.307389 4.212261 0.000000 15 Cl 5.751572 3.412503 3.403013 6.608720 0.000000 16 Cl 2.239935 4.260243 4.070805 3.432928 6.315657 17 Cl 2.239665 6.664427 6.303350 3.412208 7.802255 16 17 16 Cl 0.000000 17 Cl 3.403461 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 1.042199 -0.000624 2 6 0 0.099751 1.072138 2.054572 3 6 0 -1.385690 2.498155 0.078438 4 6 0 1.381033 2.503087 -0.079715 5 6 0 -0.098616 1.071330 -2.055783 6 8 0 0.155335 1.131920 3.224747 7 8 0 -2.163616 3.377989 0.131740 8 8 0 2.155096 3.386275 -0.132700 9 8 0 -0.153812 1.129527 -3.226102 10 15 0 -1.837415 -0.669281 0.028830 11 15 0 1.840545 -0.666940 -0.029156 12 17 0 -2.494138 -1.591238 1.957633 13 17 0 -1.598233 -2.509308 -1.225389 14 17 0 2.458426 -1.634886 -1.947923 15 17 0 -3.825572 0.017569 -0.741293 16 17 0 1.616345 -2.476384 1.271981 17 17 0 3.844494 0.029367 0.688787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316541 0.1748543 0.1495713 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 996.6376439312 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577070380 A.U. after 13 cycles Convg = 0.4494D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12224. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000072576 -0.000064910 0.000090091 2 6 0.000095430 -0.000094837 0.000047973 3 6 -0.000004354 -0.000023553 -0.000050130 4 6 0.000022026 0.000033660 -0.000116276 5 6 -0.000030135 0.000087469 -0.000096746 6 8 -0.000076959 0.000106056 -0.000036889 7 8 0.000036039 0.000042306 0.000052618 8 8 -0.000043810 -0.000018153 0.000117667 9 8 0.000043747 -0.000087706 0.000061526 10 15 0.000074110 0.000088265 -0.000149141 11 15 -0.000040393 -0.000030503 -0.000088394 12 17 -0.000048339 -0.000004660 0.000047916 13 17 -0.000006200 -0.000046802 0.000031222 14 17 0.000035014 -0.000015765 0.000025952 15 17 0.000023017 -0.000011066 0.000023416 16 17 0.000002344 0.000014183 -0.000003429 17 17 -0.000008962 0.000026018 0.000042624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149141 RMS 0.000060702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000135206 RMS 0.000047456 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.69D-06 DEPred=-1.75D-06 R= 9.65D-01 SS= 1.41D+00 RLast= 3.36D-02 DXNew= 1.4270D+00 1.0072D-01 Trust test= 9.65D-01 RLast= 3.36D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00099 0.00194 0.03994 0.04398 0.04413 Eigenvalues --- 0.04422 0.04439 0.04495 0.04632 0.05148 Eigenvalues --- 0.05486 0.06786 0.08157 0.08553 0.09409 Eigenvalues --- 0.09649 0.10020 0.10101 0.10639 0.10774 Eigenvalues --- 0.11319 0.11364 0.11515 0.11570 0.11742 Eigenvalues --- 0.13218 0.13727 0.13919 0.14596 0.14830 Eigenvalues --- 0.15078 0.15568 0.17303 0.21992 0.24156 Eigenvalues --- 0.24990 0.25000 0.25133 0.25538 0.26340 Eigenvalues --- 0.26554 1.07565 1.08242 1.08703 1.11714 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.21112136D-07. DIIS coeffs: 1.04911 0.03301 -0.13644 0.02359 0.03074 Iteration 1 RMS(Cart)= 0.00368200 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88872 0.00000 -0.00003 -0.00020 -0.00023 3.88849 R2 3.80145 0.00003 0.00007 0.00016 0.00023 3.80168 R3 3.80168 0.00001 -0.00010 0.00006 -0.00004 3.80165 R4 3.88856 0.00000 -0.00007 -0.00014 -0.00022 3.88835 R5 4.74573 0.00006 -0.00005 0.00043 0.00037 4.74611 R6 4.74653 0.00002 -0.00054 0.00023 -0.00031 4.74622 R7 2.21668 0.00014 0.00009 0.00005 0.00014 2.21683 R8 2.22163 0.00007 0.00006 0.00001 0.00007 2.22170 R9 2.22154 0.00013 0.00009 0.00005 0.00014 2.22167 R10 2.21677 0.00011 0.00010 0.00002 0.00012 2.21689 R11 4.22622 -0.00002 0.00001 -0.00023 -0.00022 4.22600 R12 4.23230 0.00002 -0.00004 0.00016 0.00012 4.23242 R13 4.23299 0.00002 0.00020 -0.00002 0.00018 4.23317 R14 4.22571 0.00002 0.00008 0.00002 0.00010 4.22581 R15 4.23286 0.00000 0.00011 -0.00005 0.00006 4.23293 R16 4.23235 0.00003 0.00003 0.00014 0.00017 4.23252 A1 1.55435 -0.00001 0.00000 -0.00004 -0.00004 1.55431 A2 1.56628 -0.00001 -0.00011 0.00002 -0.00009 1.56620 A3 1.60441 -0.00002 -0.00013 -0.00018 -0.00031 1.60410 A4 1.55659 0.00002 0.00006 0.00017 0.00024 1.55682 A5 1.51961 0.00000 0.00003 0.00003 0.00006 1.51967 A6 1.56673 0.00000 -0.00001 0.00005 0.00004 1.56676 A7 1.55948 0.00002 -0.00014 0.00033 0.00019 1.55967 A8 1.55421 0.00003 0.00009 0.00007 0.00016 1.55437 A9 1.56156 -0.00004 -0.00014 -0.00017 -0.00031 1.56125 A10 1.55703 0.00000 0.00014 0.00011 0.00024 1.55727 A11 1.60427 -0.00001 -0.00006 -0.00017 -0.00023 1.60404 A12 1.64339 0.00002 0.00025 -0.00021 0.00004 1.64343 A13 2.10126 -0.00012 -0.00042 0.00027 -0.00014 2.10112 A14 2.06598 -0.00009 0.00051 -0.00151 -0.00101 2.06497 A15 2.02245 0.00000 -0.00021 0.00059 0.00038 2.02283 A16 1.74736 0.00013 0.00004 0.00040 0.00044 1.74780 A17 1.73381 0.00010 0.00019 0.00023 0.00043 1.73423 A18 1.72559 0.00005 -0.00009 0.00022 0.00012 1.72571 A19 2.10220 -0.00008 -0.00013 -0.00008 -0.00021 2.10200 A20 2.05980 0.00001 -0.00003 -0.00013 -0.00016 2.05963 A21 2.02683 -0.00009 -0.00007 -0.00017 -0.00024 2.02659 A22 1.74815 0.00006 0.00020 0.00028 0.00048 1.74862 A23 1.73392 0.00009 -0.00005 0.00002 -0.00003 1.73389 A24 1.72592 0.00005 0.00014 0.00018 0.00032 1.72624 A25 3.16541 -0.00003 -0.00009 -0.00074 -0.00083 3.16458 A26 3.17821 0.00006 0.00027 0.00032 0.00059 3.17879 A27 3.17907 -0.00002 -0.00020 0.00000 -0.00021 3.17886 A28 3.16618 0.00009 0.00016 0.00085 0.00101 3.16719 A29 3.17825 -0.00001 -0.00017 0.00028 0.00011 3.17836 A30 3.13308 0.00000 -0.00009 0.00021 0.00012 3.13320 A31 3.13343 -0.00002 0.00014 -0.00049 -0.00036 3.13308 A32 3.10840 0.00001 0.00023 -0.00033 -0.00010 3.10829 D1 -0.09564 -0.00003 -0.00018 -0.00511 -0.00528 -0.10092 D2 -2.24665 -0.00001 -0.00034 -0.00441 -0.00475 -2.25140 D3 1.99143 0.00000 -0.00045 -0.00397 -0.00442 1.98701 D4 -1.64960 -0.00002 -0.00017 -0.00508 -0.00525 -1.65485 D5 2.48258 -0.00001 -0.00034 -0.00438 -0.00472 2.47786 D6 0.43747 0.00001 -0.00045 -0.00394 -0.00439 0.43308 D7 3.06671 -0.00002 -0.00017 -0.00512 -0.00528 3.06143 D8 0.91570 0.00000 -0.00033 -0.00442 -0.00475 0.91095 D9 -1.12941 0.00001 -0.00044 -0.00398 -0.00442 -1.13383 D10 1.46335 -0.00001 -0.00011 -0.00495 -0.00507 1.45828 D11 -0.68766 0.00001 -0.00028 -0.00425 -0.00453 -0.69219 D12 -2.73277 0.00002 -0.00039 -0.00382 -0.00420 -2.73698 D13 3.03483 0.00001 0.00132 0.00074 0.00206 3.03689 D14 0.88813 -0.00001 0.00117 0.00053 0.00171 0.88984 D15 -1.15609 -0.00001 0.00106 0.00053 0.00159 -1.15450 D16 -1.68195 0.00000 0.00121 0.00076 0.00198 -1.67997 D17 2.45455 -0.00002 0.00107 0.00055 0.00162 2.45617 D18 0.41032 -0.00002 0.00096 0.00055 0.00151 0.41183 D19 -0.12806 0.00003 0.00130 0.00083 0.00213 -0.12593 D20 -2.27475 0.00001 0.00116 0.00062 0.00178 -2.27297 D21 1.96421 0.00000 0.00105 0.00062 0.00166 1.96587 D22 1.43136 0.00003 0.00144 0.00091 0.00236 1.43371 D23 -0.71533 0.00001 0.00130 0.00071 0.00200 -0.71333 D24 -2.75956 0.00001 0.00119 0.00070 0.00189 -2.75767 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.015938 0.001800 NO RMS Displacement 0.003682 0.001200 NO Predicted change in Energy=-5.130713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000291 1.058089 -0.024739 2 6 0 -1.240285 2.653858 -0.410251 3 6 0 1.364982 2.339700 0.711662 4 6 0 -0.744852 0.941292 1.840264 5 6 0 1.252778 -0.514458 0.413661 6 8 0 -1.936344 3.580298 -0.592902 7 8 0 2.138899 3.090932 1.179540 8 8 0 -1.144102 0.894174 2.945051 9 8 0 1.973553 -1.393992 0.701981 10 15 0 1.083125 1.246509 -2.283003 11 15 0 -1.807753 -0.494020 -0.818474 12 17 0 0.307716 2.704319 -3.791177 13 17 0 1.224150 -0.594674 -3.550448 14 17 0 -1.413631 -2.686580 -1.013249 15 17 0 3.244715 1.834358 -2.285685 16 17 0 -2.748589 -0.082185 -2.809122 17 17 0 -3.663456 -0.567898 0.433485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057700 0.000000 3 C 2.011763 2.853909 0.000000 4 C 2.011744 2.871089 2.771405 0.000000 5 C 2.057625 4.114902 2.871866 2.853932 0.000000 6 O 3.230310 1.173094 3.760282 3.782103 5.286842 7 O 3.186908 3.759967 1.175673 3.656983 3.790860 8 O 3.186872 3.789958 3.656921 1.175659 3.759948 9 O 3.230261 5.286862 3.782976 3.760182 1.173127 10 P 2.511531 3.299404 3.200395 4.520618 3.225179 11 P 2.511590 3.224562 4.520789 3.202932 3.299307 12 Cl 4.121971 3.718806 4.639646 5.994105 5.379064 13 Cl 4.081676 5.146576 5.176482 5.941039 3.965024 14 Cl 4.122969 5.377168 5.996624 4.663825 3.723429 15 Cl 4.029982 4.929915 3.573914 5.808414 4.095268 16 Cl 4.075458 3.938972 5.931518 5.165197 5.155979 17 Cl 4.034457 4.118660 5.815212 3.574204 4.916564 6 7 8 9 10 6 O 0.000000 7 O 4.470865 0.000000 8 O 4.512208 4.326762 0.000000 9 O 6.458141 4.513308 4.470664 0.000000 10 P 4.173752 4.062728 5.693612 4.083533 0.000000 11 P 4.082583 5.693857 4.065911 4.173729 3.678514 12 Cl 4.004012 5.311378 7.124687 6.305524 2.236305 13 Cl 6.013833 6.065744 7.072255 4.391317 2.239701 14 Cl 6.302673 7.128004 5.344398 4.010713 4.828587 15 Cl 5.723390 3.848324 6.892478 4.578673 2.240099 16 Cl 4.357196 7.061560 6.052946 6.028873 4.089531 17 Cl 4.609112 6.900069 3.846136 5.703542 5.762066 11 12 13 14 15 11 P 0.000000 12 Cl 4.851963 0.000000 13 Cl 4.082432 3.432369 0.000000 14 Cl 2.236200 6.304103 4.215606 0.000000 15 Cl 5.753389 3.413107 3.403308 6.614995 0.000000 16 Cl 2.239968 4.250886 4.073679 3.433678 6.314017 17 Cl 2.239752 6.657730 6.305642 3.412267 7.803047 16 17 16 Cl 0.000000 17 Cl 3.404026 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 0.000356 1.042099 -0.000396 2 6 0 0.098909 1.071533 2.054732 3 6 0 -1.384890 2.498834 0.078384 4 6 0 1.382080 2.502196 -0.078301 5 6 0 -0.097512 1.071636 -2.055480 6 8 0 0.153145 1.130469 3.225089 7 8 0 -2.161902 3.379543 0.131408 8 8 0 2.156897 3.384842 -0.130920 9 8 0 -0.151345 1.130924 -3.225870 10 15 0 -1.837931 -0.668940 0.028535 11 15 0 1.840133 -0.667430 -0.029003 12 17 0 -2.488328 -1.597918 1.955980 13 17 0 -1.601151 -2.503965 -1.233558 14 17 0 2.460730 -1.631684 -1.948812 15 17 0 -3.828351 0.020376 -0.733772 16 17 0 1.613136 -2.478844 1.268959 17 17 0 3.843149 0.027681 0.692966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316563 0.1748626 0.1495902 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 996.6504250733 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071066 A.U. after 12 cycles Convg = 0.7320D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12225. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000059229 0.000015549 0.000066321 2 6 0.000018957 0.000036505 -0.000021610 3 6 0.000017483 -0.000001142 0.000020030 4 6 0.000016872 -0.000016605 0.000011753 5 6 0.000043653 -0.000022723 0.000017091 6 8 -0.000015060 -0.000001135 0.000010344 7 8 -0.000013089 -0.000008898 -0.000005772 8 8 -0.000006360 0.000008109 -0.000007243 9 8 -0.000011296 0.000001115 -0.000007260 10 15 0.000076199 0.000042340 -0.000090802 11 15 -0.000036010 -0.000021935 -0.000073735 12 17 -0.000019857 -0.000005732 0.000031711 13 17 -0.000005078 -0.000022347 0.000016226 14 17 0.000017698 0.000001649 0.000005183 15 17 -0.000009249 -0.000007940 0.000001727 16 17 -0.000010392 -0.000020839 0.000012771 17 17 -0.000005241 0.000024028 0.000013265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090802 RMS 0.000028918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086561 RMS 0.000025909 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -6.86D-07 DEPred=-5.13D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.79D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00071 0.00190 0.03830 0.04404 0.04415 Eigenvalues --- 0.04424 0.04433 0.04472 0.04835 0.05162 Eigenvalues --- 0.05472 0.07693 0.08161 0.08802 0.09465 Eigenvalues --- 0.09801 0.09890 0.10135 0.10723 0.10831 Eigenvalues --- 0.11280 0.11353 0.11508 0.11573 0.11737 Eigenvalues --- 0.13150 0.13729 0.14034 0.14600 0.14856 Eigenvalues --- 0.15386 0.15613 0.17562 0.19903 0.23241 Eigenvalues --- 0.24998 0.25024 0.25234 0.25481 0.26438 Eigenvalues --- 0.28662 1.07560 1.08253 1.08676 1.21864 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.27636844D-07. DIIS coeffs: 1.42114 -0.28910 -0.19440 0.03509 0.02728 Iteration 1 RMS(Cart)= 0.00404790 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88849 0.00003 -0.00011 0.00008 -0.00003 3.88846 R2 3.80168 0.00000 0.00017 -0.00012 0.00005 3.80173 R3 3.80165 0.00000 -0.00001 -0.00013 -0.00014 3.80151 R4 3.88835 0.00004 -0.00009 0.00014 0.00005 3.88840 R5 4.74611 0.00006 0.00023 0.00049 0.00072 4.74683 R6 4.74622 0.00005 -0.00021 0.00037 0.00016 4.74638 R7 2.21683 0.00001 0.00010 -0.00001 0.00010 2.21692 R8 2.22170 -0.00002 0.00006 -0.00003 0.00003 2.22173 R9 2.22167 0.00000 0.00010 -0.00002 0.00008 2.22175 R10 2.21689 -0.00001 0.00009 -0.00002 0.00007 2.21696 R11 4.22600 -0.00002 -0.00018 -0.00010 -0.00028 4.22572 R12 4.23242 0.00001 0.00003 0.00010 0.00013 4.23255 R13 4.23317 -0.00001 0.00010 -0.00009 0.00000 4.23318 R14 4.22581 0.00000 0.00003 0.00001 0.00005 4.22585 R15 4.23293 -0.00001 -0.00001 -0.00002 -0.00003 4.23289 R16 4.23252 0.00001 0.00008 0.00007 0.00015 4.23267 A1 1.55431 0.00000 0.00001 -0.00006 -0.00006 1.55425 A2 1.56620 0.00001 -0.00003 0.00006 0.00003 1.56622 A3 1.60410 -0.00001 -0.00016 -0.00008 -0.00024 1.60385 A4 1.55682 0.00002 0.00008 0.00029 0.00037 1.55719 A5 1.51967 -0.00002 0.00004 -0.00010 -0.00006 1.51961 A6 1.56676 -0.00001 0.00006 -0.00021 -0.00015 1.56661 A7 1.55967 0.00003 0.00010 0.00014 0.00023 1.55990 A8 1.55437 0.00000 0.00008 -0.00003 0.00004 1.55441 A9 1.56125 -0.00001 -0.00018 -0.00011 -0.00030 1.56096 A10 1.55727 0.00000 0.00013 0.00004 0.00017 1.55743 A11 1.60404 0.00000 -0.00014 -0.00002 -0.00017 1.60387 A12 1.64343 0.00001 0.00004 0.00007 0.00011 1.64355 A13 2.10112 -0.00007 -0.00017 -0.00017 -0.00033 2.10078 A14 2.06497 -0.00005 -0.00048 -0.00045 -0.00093 2.06404 A15 2.02283 0.00003 0.00010 0.00041 0.00051 2.02335 A16 1.74780 0.00007 0.00027 0.00017 0.00044 1.74824 A17 1.73423 0.00003 0.00035 0.00005 0.00040 1.73463 A18 1.72571 0.00001 0.00007 0.00007 0.00014 1.72584 A19 2.10200 -0.00005 -0.00017 -0.00016 -0.00032 2.10167 A20 2.05963 0.00009 -0.00006 0.00037 0.00030 2.05993 A21 2.02659 -0.00006 -0.00023 -0.00018 -0.00041 2.02618 A22 1.74862 -0.00002 0.00033 -0.00001 0.00032 1.74894 A23 1.73389 0.00006 0.00002 0.00004 0.00006 1.73395 A24 1.72624 -0.00001 0.00023 -0.00007 0.00015 1.72640 A25 3.16458 0.00004 0.00011 0.00036 0.00047 3.16505 A26 3.17879 0.00000 0.00032 -0.00022 0.00010 3.17889 A27 3.17886 0.00000 -0.00019 0.00003 -0.00016 3.17870 A28 3.16719 0.00000 0.00003 -0.00008 -0.00005 3.16714 A29 3.17836 -0.00001 0.00021 -0.00047 -0.00026 3.17810 A30 3.13320 -0.00001 0.00010 -0.00020 -0.00011 3.13309 A31 3.13308 0.00002 -0.00008 0.00048 0.00040 3.13347 A32 3.10829 0.00001 -0.00024 0.00062 0.00038 3.10867 D1 -0.10092 -0.00002 -0.00247 -0.00290 -0.00537 -0.10629 D2 -2.25140 -0.00001 -0.00221 -0.00252 -0.00474 -2.25613 D3 1.98701 -0.00001 -0.00201 -0.00259 -0.00460 1.98240 D4 -1.65485 -0.00002 -0.00248 -0.00285 -0.00533 -1.66017 D5 2.47786 0.00000 -0.00222 -0.00247 -0.00469 2.47317 D6 0.43308 -0.00001 -0.00202 -0.00254 -0.00455 0.42853 D7 3.06143 0.00000 -0.00253 -0.00263 -0.00517 3.05626 D8 0.91095 0.00001 -0.00228 -0.00225 -0.00453 0.90642 D9 -1.13383 0.00001 -0.00207 -0.00232 -0.00440 -1.13823 D10 1.45828 0.00000 -0.00240 -0.00261 -0.00501 1.45327 D11 -0.69219 0.00001 -0.00215 -0.00223 -0.00438 -0.69657 D12 -2.73698 0.00001 -0.00194 -0.00230 -0.00424 -2.74122 D13 3.03689 0.00001 0.00116 0.00218 0.00334 3.04023 D14 0.88984 -0.00001 0.00090 0.00197 0.00287 0.89271 D15 -1.15450 -0.00001 0.00082 0.00192 0.00275 -1.15175 D16 -1.67997 0.00002 0.00113 0.00224 0.00337 -1.67660 D17 2.45617 0.00000 0.00086 0.00203 0.00289 2.45906 D18 0.41183 0.00000 0.00079 0.00198 0.00277 0.41461 D19 -0.12593 0.00001 0.00120 0.00220 0.00340 -0.12252 D20 -2.27297 0.00000 0.00094 0.00199 0.00293 -2.27005 D21 1.96587 0.00000 0.00086 0.00194 0.00281 1.96868 D22 1.43371 0.00001 0.00132 0.00224 0.00356 1.43728 D23 -0.71333 0.00000 0.00106 0.00203 0.00309 -0.71024 D24 -2.75767 0.00000 0.00098 0.00198 0.00297 -2.75470 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.016324 0.001800 NO RMS Displacement 0.004048 0.001200 NO Predicted change in Energy=-3.188745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000609 1.057863 -0.024804 2 6 0 -1.238970 2.654645 -0.409248 3 6 0 1.365942 2.338217 0.712661 4 6 0 -0.744628 0.940176 1.840026 5 6 0 1.252491 -0.515490 0.412562 6 8 0 -1.934864 3.581471 -0.590889 7 8 0 2.140129 3.088754 1.181247 8 8 0 -1.144310 0.892671 2.944685 9 8 0 1.972751 -1.395741 0.700128 10 15 0 1.083165 1.247448 -2.283529 11 15 0 -1.808125 -0.493412 -0.818865 12 17 0 0.301294 2.699708 -3.793500 13 17 0 1.230228 -0.595972 -3.547154 14 17 0 -1.415973 -2.686825 -1.008237 15 17 0 3.242646 1.842996 -2.287858 16 17 0 -2.745657 -0.084305 -2.811614 17 17 0 -3.665530 -0.562482 0.430983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057684 0.000000 3 C 2.011789 2.853834 0.000000 4 C 2.011671 2.871064 2.771277 0.000000 5 C 2.057654 4.114912 2.871685 2.853962 0.000000 6 O 3.230341 1.173145 3.760351 3.781858 5.286893 7 O 3.186946 3.759845 1.175689 3.656802 3.790693 8 O 3.186847 3.789772 3.656897 1.175702 3.760216 9 O 3.230332 5.286917 3.782964 3.760322 1.173162 10 P 2.511913 3.299309 3.201077 4.520945 3.225760 11 P 2.511674 3.225211 4.520884 3.202483 3.299132 12 Cl 4.121788 3.718550 4.644313 5.993874 5.378962 13 Cl 4.080941 5.148777 5.174351 5.939824 3.960596 14 Cl 4.122685 5.377863 5.995964 4.660304 3.722105 15 Cl 4.030961 4.926746 3.573566 5.809721 4.100663 16 Cl 4.075885 3.942501 5.932485 5.166375 5.154262 17 Cl 4.034085 4.116319 5.814560 3.574220 4.918281 6 7 8 9 10 6 O 0.000000 7 O 4.470884 0.000000 8 O 4.511641 4.326666 0.000000 9 O 6.458237 4.513335 4.471123 0.000000 10 P 4.173870 4.063527 5.694009 4.084118 0.000000 11 P 4.083223 5.693950 4.065241 4.173315 3.679047 12 Cl 4.004326 5.317968 7.124486 6.305487 2.236156 13 Cl 6.017337 6.063242 7.070959 4.385245 2.239771 14 Cl 6.303567 7.127202 5.339680 4.008598 4.832242 15 Cl 5.719144 3.847356 6.894056 4.585860 2.240101 16 Cl 4.361986 7.062730 6.054236 6.026240 4.088071 17 Cl 4.605624 6.899283 3.846130 5.705872 5.761469 11 12 13 14 15 11 P 0.000000 12 Cl 4.847073 0.000000 13 Cl 4.084809 3.432946 0.000000 14 Cl 2.236225 6.302495 4.221391 0.000000 15 Cl 5.755608 3.413571 3.403560 6.622646 0.000000 16 Cl 2.239951 4.242493 4.075596 3.434143 6.312573 17 Cl 2.239832 6.650101 6.308339 3.412432 7.803930 16 17 16 Cl 0.000000 17 Cl 3.404300 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 0.000407 1.042021 -0.000408 2 6 0 0.098033 1.071746 2.054744 3 6 0 -1.384109 2.499527 0.077607 4 6 0 1.382797 2.501405 -0.077969 5 6 0 -0.096917 1.071464 -2.055548 6 8 0 0.152313 1.131045 3.225131 7 8 0 -2.160591 3.380745 0.130276 8 8 0 2.158235 3.383594 -0.130044 9 8 0 -0.150243 1.130411 -3.226014 10 15 0 -1.838666 -0.668733 0.028572 11 15 0 1.839933 -0.667903 -0.028856 12 17 0 -2.482323 -1.603967 1.955081 13 17 0 -1.604398 -2.499224 -1.240679 14 17 0 2.464548 -1.627019 -1.949964 15 17 0 -3.831458 0.022534 -0.725739 16 17 0 1.610375 -2.482336 1.264403 17 17 0 3.841337 0.026098 0.698875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316513 0.1748507 0.1495916 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 996.6390779185 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071457 A.U. after 12 cycles Convg = 0.6852D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12226. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000040924 0.000040401 0.000064013 2 6 -0.000080686 0.000061313 -0.000008958 3 6 0.000019353 0.000021715 0.000019471 4 6 -0.000034611 -0.000006057 0.000060615 5 6 0.000052373 -0.000094151 0.000017627 6 8 0.000054636 -0.000052862 0.000009426 7 8 -0.000028351 -0.000033789 -0.000016601 8 8 0.000029576 0.000004766 -0.000059494 9 8 -0.000041041 0.000068207 -0.000017862 10 15 0.000048327 -0.000004076 -0.000012154 11 15 -0.000018843 0.000006865 -0.000050605 12 17 0.000002615 0.000001826 0.000003047 13 17 -0.000003905 0.000000432 0.000006337 14 17 0.000004198 0.000012250 -0.000009984 15 17 -0.000027753 -0.000004346 -0.000014485 16 17 -0.000019047 -0.000041895 0.000015933 17 17 0.000002236 0.000019400 -0.000006327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094151 RMS 0.000035586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127582 RMS 0.000028173 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -3.91D-07 DEPred=-3.19D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.97D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00054 0.00184 0.03671 0.04357 0.04410 Eigenvalues --- 0.04422 0.04437 0.04466 0.05156 0.05279 Eigenvalues --- 0.05457 0.07886 0.08163 0.08700 0.08939 Eigenvalues --- 0.09784 0.09860 0.10152 0.10719 0.10992 Eigenvalues --- 0.11335 0.11416 0.11511 0.11591 0.11757 Eigenvalues --- 0.13215 0.13724 0.14014 0.14712 0.14870 Eigenvalues --- 0.15347 0.15578 0.17251 0.18429 0.23187 Eigenvalues --- 0.24998 0.25056 0.25157 0.25779 0.26457 Eigenvalues --- 0.32402 1.07685 1.08308 1.08681 1.25967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.74884164D-08. DIIS coeffs: 1.25213 -0.08357 -0.19707 -0.01280 0.04132 Iteration 1 RMS(Cart)= 0.00293983 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88846 0.00002 -0.00004 0.00011 0.00007 3.88853 R2 3.80173 -0.00001 0.00003 -0.00008 -0.00005 3.80168 R3 3.80151 0.00000 -0.00003 -0.00005 -0.00008 3.80143 R4 3.88840 0.00003 0.00001 0.00013 0.00013 3.88854 R5 4.74683 0.00002 0.00036 0.00020 0.00056 4.74739 R6 4.74638 0.00004 0.00020 0.00017 0.00037 4.74675 R7 2.21692 -0.00008 0.00005 -0.00003 0.00001 2.21693 R8 2.22173 -0.00005 0.00002 -0.00002 0.00000 2.22173 R9 2.22175 -0.00007 0.00004 -0.00003 0.00001 2.22177 R10 2.21696 -0.00008 0.00003 -0.00004 -0.00001 2.21695 R11 4.22572 0.00000 -0.00015 -0.00002 -0.00017 4.22555 R12 4.23255 0.00000 0.00007 -0.00005 0.00002 4.23258 R13 4.23318 -0.00003 -0.00002 -0.00020 -0.00022 4.23296 R14 4.22585 -0.00001 0.00002 -0.00008 -0.00007 4.22579 R15 4.23289 -0.00001 -0.00006 -0.00006 -0.00012 4.23277 R16 4.23267 -0.00001 0.00009 -0.00008 0.00002 4.23268 A1 1.55425 0.00001 -0.00001 0.00007 0.00006 1.55431 A2 1.56622 0.00000 0.00001 -0.00002 -0.00001 1.56621 A3 1.60385 0.00001 -0.00005 -0.00005 -0.00010 1.60375 A4 1.55719 -0.00001 0.00009 0.00004 0.00013 1.55732 A5 1.51961 0.00000 -0.00003 0.00002 0.00000 1.51960 A6 1.56661 0.00000 -0.00003 -0.00002 -0.00005 1.56656 A7 1.55990 0.00003 0.00012 0.00012 0.00024 1.56014 A8 1.55441 0.00000 0.00003 0.00003 0.00007 1.55447 A9 1.56096 0.00000 -0.00009 -0.00011 -0.00020 1.56076 A10 1.55743 -0.00001 0.00002 0.00004 0.00005 1.55749 A11 1.60387 0.00000 -0.00004 -0.00010 -0.00013 1.60374 A12 1.64355 -0.00002 0.00000 -0.00004 -0.00004 1.64350 A13 2.10078 -0.00001 -0.00014 -0.00009 -0.00023 2.10055 A14 2.06404 -0.00002 -0.00043 -0.00023 -0.00067 2.06338 A15 2.02335 0.00004 0.00011 0.00037 0.00048 2.02383 A16 1.74824 0.00001 0.00023 0.00004 0.00027 1.74851 A17 1.73463 -0.00002 0.00027 -0.00011 0.00017 1.73480 A18 1.72584 -0.00001 0.00009 0.00002 0.00010 1.72594 A19 2.10167 -0.00003 -0.00016 -0.00016 -0.00032 2.10135 A20 2.05993 0.00013 0.00016 0.00050 0.00066 2.06059 A21 2.02618 -0.00004 -0.00027 -0.00018 -0.00045 2.02573 A22 1.74894 -0.00006 0.00017 -0.00015 0.00002 1.74896 A23 1.73395 0.00004 0.00009 0.00005 0.00014 1.73408 A24 1.72640 -0.00005 0.00008 -0.00011 -0.00002 1.72637 A25 3.16505 -0.00001 0.00006 -0.00024 -0.00018 3.16487 A26 3.17889 0.00000 0.00008 0.00025 0.00033 3.17922 A27 3.17870 0.00002 -0.00001 0.00027 0.00026 3.17896 A28 3.16714 -0.00001 0.00018 -0.00013 0.00006 3.16720 A29 3.17810 0.00002 -0.00003 0.00034 0.00031 3.17841 A30 3.13309 0.00001 0.00000 0.00015 0.00015 3.13324 A31 3.13347 -0.00001 0.00001 -0.00005 -0.00004 3.13343 A32 3.10867 -0.00002 0.00002 -0.00039 -0.00037 3.10830 D1 -0.10629 0.00000 -0.00158 -0.00173 -0.00331 -0.10960 D2 -2.25613 0.00001 -0.00133 -0.00146 -0.00279 -2.25893 D3 1.98240 0.00000 -0.00119 -0.00161 -0.00280 1.97960 D4 -1.66017 -0.00001 -0.00157 -0.00181 -0.00338 -1.66355 D5 2.47317 0.00000 -0.00132 -0.00154 -0.00286 2.47031 D6 0.42853 -0.00001 -0.00118 -0.00169 -0.00287 0.42565 D7 3.05626 0.00000 -0.00154 -0.00179 -0.00332 3.05293 D8 0.90642 0.00000 -0.00129 -0.00152 -0.00281 0.90361 D9 -1.13823 0.00000 -0.00115 -0.00167 -0.00282 -1.14105 D10 1.45327 0.00000 -0.00150 -0.00170 -0.00319 1.45007 D11 -0.69657 0.00000 -0.00125 -0.00143 -0.00268 -0.69925 D12 -2.74122 0.00000 -0.00111 -0.00157 -0.00269 -2.74391 D13 3.04023 0.00001 0.00094 0.00213 0.00307 3.04330 D14 0.89271 0.00001 0.00068 0.00200 0.00268 0.89539 D15 -1.15175 0.00000 0.00066 0.00189 0.00255 -1.14920 D16 -1.67660 0.00001 0.00095 0.00211 0.00306 -1.67354 D17 2.45906 0.00000 0.00068 0.00198 0.00267 2.46173 D18 0.41461 0.00000 0.00067 0.00187 0.00254 0.41715 D19 -0.12252 0.00001 0.00098 0.00214 0.00312 -0.11941 D20 -2.27005 0.00000 0.00071 0.00202 0.00273 -2.26732 D21 1.96868 0.00000 0.00070 0.00190 0.00260 1.97128 D22 1.43728 0.00000 0.00099 0.00217 0.00316 1.44044 D23 -0.71024 0.00000 0.00073 0.00205 0.00277 -0.70747 D24 -2.75470 -0.00001 0.00071 0.00193 0.00264 -2.75206 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010525 0.001800 NO RMS Displacement 0.002940 0.001200 NO Predicted change in Energy=-1.694613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000864 1.057764 -0.024774 2 6 0 -1.238316 2.655113 -0.408355 3 6 0 1.366542 2.337237 0.713504 4 6 0 -0.744480 0.939215 1.839912 5 6 0 1.252404 -0.516216 0.411649 6 8 0 -1.933685 3.582423 -0.589573 7 8 0 2.140851 3.087112 1.182945 8 8 0 -1.143989 0.891354 2.944626 9 8 0 1.972637 -1.396597 0.698866 10 15 0 1.083126 1.248221 -2.283897 11 15 0 -1.808370 -0.492989 -0.819336 12 17 0 0.297056 2.697041 -3.794855 13 17 0 1.233668 -0.596550 -3.545159 14 17 0 -1.417733 -2.687053 -1.003825 15 17 0 3.241156 1.848565 -2.289725 16 17 0 -2.743250 -0.087143 -2.813925 17 17 0 -3.667281 -0.557775 0.428516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057723 0.000000 3 C 2.011761 2.853926 0.000000 4 C 2.011628 2.871043 2.771223 0.000000 5 C 2.057725 4.115024 2.871644 2.854078 0.000000 6 O 3.230385 1.173151 3.760318 3.781951 5.287008 7 O 3.186908 3.760004 1.175688 3.656528 3.790542 8 O 3.186804 3.789752 3.656672 1.175708 3.760309 9 O 3.230391 5.287013 3.782735 3.760416 1.173157 10 P 2.512210 3.299408 3.201670 4.521220 3.226122 11 P 2.511870 3.225587 4.521045 3.202292 3.299122 12 Cl 4.121707 3.718535 4.647425 5.993776 5.378884 13 Cl 4.080400 5.150102 5.173100 5.938909 3.957668 14 Cl 4.122451 5.378244 5.995406 4.657245 3.720986 15 Cl 4.031731 4.925011 3.573844 5.810862 4.104235 16 Cl 4.076804 3.946081 5.933865 5.167851 5.153027 17 Cl 4.033699 4.113742 5.813922 3.574323 4.919890 6 7 8 9 10 6 O 0.000000 7 O 4.470906 0.000000 8 O 4.511766 4.326088 0.000000 9 O 6.458333 4.512900 4.471187 0.000000 10 P 4.173774 4.064393 5.694282 4.084503 0.000000 11 P 4.083808 5.694085 4.065123 4.173423 3.679334 12 Cl 4.004240 5.322615 7.124445 6.305472 2.236064 13 Cl 6.019255 6.061956 7.069966 4.381540 2.239782 14 Cl 6.304295 7.126462 5.335747 4.007374 4.835210 15 Cl 5.716271 3.847610 6.895228 4.590413 2.239986 16 Cl 4.366790 7.064369 6.056071 6.024447 4.087210 17 Cl 4.602511 6.898461 3.846789 5.708361 5.760658 11 12 13 14 15 11 P 0.000000 12 Cl 4.843844 0.000000 13 Cl 4.085931 3.433269 0.000000 14 Cl 2.236190 6.302286 4.225933 0.000000 15 Cl 5.756964 3.413657 3.403632 6.628017 0.000000 16 Cl 2.239887 4.237613 4.075547 3.434091 6.311487 17 Cl 2.239840 6.644295 6.309588 3.412607 7.804217 16 17 16 Cl 0.000000 17 Cl 3.404225 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 0.000328 1.042088 -0.000298 2 6 0 0.097575 1.071745 2.054912 3 6 0 -1.383697 2.500041 0.077364 4 6 0 1.383193 2.500980 -0.077541 5 6 0 -0.096666 1.071518 -2.055524 6 8 0 0.151304 1.131072 3.225330 7 8 0 -2.159609 3.381781 0.129690 8 8 0 2.158710 3.383118 -0.129464 9 8 0 -0.149966 1.130751 -3.225973 10 15 0 -1.839125 -0.668695 0.028547 11 15 0 1.839763 -0.668221 -0.028765 12 17 0 -2.478408 -1.608125 1.954364 13 17 0 -1.606036 -2.496174 -1.245272 14 17 0 2.467910 -1.622507 -1.951086 15 17 0 -3.833493 0.023314 -0.720557 16 17 0 1.608730 -2.485743 1.259773 17 17 0 3.839572 0.024915 0.704179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316323 0.1748494 0.1495881 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 996.6243247913 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071678 A.U. after 11 cycles Convg = 0.8472D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12226. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000014003 0.000007665 -0.000002112 2 6 -0.000049019 0.000062903 -0.000007055 3 6 -0.000000973 0.000002138 0.000038770 4 6 -0.000005971 0.000006969 0.000066434 5 6 0.000052854 -0.000050113 0.000029028 6 8 0.000044502 -0.000061935 0.000011285 7 8 -0.000013776 -0.000020171 -0.000026358 8 8 0.000015874 -0.000002153 -0.000059337 9 8 -0.000043822 0.000054723 -0.000024059 10 15 0.000012345 -0.000025692 0.000050312 11 15 0.000005162 0.000029417 -0.000024071 12 17 0.000010548 0.000007550 -0.000016940 13 17 -0.000002066 0.000006972 -0.000003660 14 17 -0.000000841 0.000004989 -0.000014419 15 17 -0.000016109 0.000002495 -0.000018591 16 17 -0.000021285 -0.000039638 0.000008821 17 17 -0.000001425 0.000013881 -0.000008048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066434 RMS 0.000029330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116660 RMS 0.000025987 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -2.21D-07 DEPred=-1.69D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.43D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00042 0.00171 0.03539 0.04327 0.04408 Eigenvalues --- 0.04426 0.04444 0.04773 0.05142 0.05437 Eigenvalues --- 0.05880 0.07964 0.08243 0.08342 0.09178 Eigenvalues --- 0.09771 0.10066 0.10158 0.10738 0.11128 Eigenvalues --- 0.11364 0.11434 0.11472 0.11571 0.11773 Eigenvalues --- 0.13252 0.13717 0.14121 0.14517 0.14929 Eigenvalues --- 0.15264 0.15594 0.16579 0.17684 0.23165 Eigenvalues --- 0.24973 0.25005 0.25081 0.25955 0.26446 Eigenvalues --- 0.33358 1.07761 1.08418 1.08732 1.15118 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.41261923D-08. DIIS coeffs: 1.53416 -0.21820 -0.59178 0.21251 0.06331 Iteration 1 RMS(Cart)= 0.00296165 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88853 0.00000 0.00011 -0.00006 0.00004 3.88858 R2 3.80168 -0.00002 -0.00011 0.00000 -0.00011 3.80157 R3 3.80143 0.00000 -0.00008 0.00005 -0.00002 3.80140 R4 3.88854 0.00000 0.00017 -0.00008 0.00009 3.88863 R5 4.74739 -0.00001 0.00049 -0.00015 0.00034 4.74773 R6 4.74675 0.00002 0.00048 -0.00002 0.00046 4.74721 R7 2.21693 -0.00008 -0.00001 -0.00003 -0.00004 2.21689 R8 2.22173 -0.00003 -0.00001 0.00000 -0.00002 2.22171 R9 2.22177 -0.00006 -0.00001 -0.00001 -0.00003 2.22174 R10 2.21695 -0.00007 -0.00003 -0.00003 -0.00006 2.21689 R11 4.22555 0.00001 -0.00013 0.00010 -0.00003 4.22552 R12 4.23258 0.00000 0.00003 -0.00004 -0.00001 4.23256 R13 4.23296 -0.00001 -0.00019 -0.00007 -0.00026 4.23270 R14 4.22579 0.00000 -0.00005 -0.00001 -0.00006 4.22573 R15 4.23277 -0.00001 -0.00012 -0.00002 -0.00014 4.23263 R16 4.23268 0.00000 0.00002 -0.00002 0.00000 4.23269 A1 1.55431 0.00000 0.00002 0.00003 0.00005 1.55436 A2 1.56621 0.00000 0.00002 -0.00001 0.00002 1.56622 A3 1.60375 0.00001 0.00000 -0.00003 -0.00002 1.60373 A4 1.55732 -0.00001 0.00010 0.00002 0.00011 1.55743 A5 1.51960 -0.00002 -0.00006 -0.00003 -0.00009 1.51951 A6 1.56656 -0.00001 -0.00010 -0.00005 -0.00015 1.56641 A7 1.56014 0.00002 0.00015 0.00012 0.00027 1.56041 A8 1.55447 0.00000 0.00000 0.00005 0.00005 1.55453 A9 1.56076 0.00001 -0.00008 -0.00006 -0.00013 1.56062 A10 1.55749 -0.00001 -0.00003 -0.00002 -0.00005 1.55744 A11 1.60374 0.00001 -0.00002 0.00000 -0.00001 1.60373 A12 1.64350 -0.00001 -0.00001 -0.00003 -0.00004 1.64346 A13 2.10055 0.00003 -0.00021 0.00008 -0.00013 2.10043 A14 2.06338 0.00000 -0.00034 -0.00027 -0.00060 2.06277 A15 2.02383 0.00004 0.00025 0.00034 0.00060 2.02443 A16 1.74851 -0.00002 0.00017 -0.00003 0.00014 1.74865 A17 1.73480 -0.00004 0.00014 -0.00017 -0.00003 1.73477 A18 1.72594 -0.00002 0.00008 0.00001 0.00009 1.72603 A19 2.10135 -0.00001 -0.00024 -0.00012 -0.00036 2.10099 A20 2.06059 0.00012 0.00057 0.00047 0.00104 2.06163 A21 2.02573 -0.00003 -0.00037 -0.00018 -0.00055 2.02519 A22 1.74896 -0.00007 -0.00004 -0.00018 -0.00021 1.74874 A23 1.73408 0.00003 0.00015 0.00006 0.00021 1.73429 A24 1.72637 -0.00005 -0.00008 -0.00010 -0.00017 1.72620 A25 3.16487 0.00000 0.00015 -0.00009 0.00006 3.16493 A26 3.17922 -0.00003 0.00007 -0.00057 -0.00050 3.17872 A27 3.17896 -0.00002 0.00014 -0.00060 -0.00046 3.17850 A28 3.16720 -0.00001 -0.00013 0.00019 0.00006 3.16726 A29 3.17841 0.00000 -0.00001 0.00005 0.00004 3.17845 A30 3.13324 0.00000 -0.00001 0.00013 0.00012 3.13336 A31 3.13343 0.00000 0.00017 -0.00027 -0.00009 3.13334 A32 3.10830 0.00000 0.00000 -0.00013 -0.00013 3.10817 D1 -0.10960 0.00000 -0.00143 -0.00154 -0.00297 -0.11257 D2 -2.25893 0.00001 -0.00112 -0.00129 -0.00242 -2.26134 D3 1.97960 0.00000 -0.00117 -0.00138 -0.00255 1.97705 D4 -1.66355 0.00000 -0.00145 -0.00157 -0.00303 -1.66658 D5 2.47031 0.00000 -0.00115 -0.00133 -0.00248 2.46783 D6 0.42565 -0.00001 -0.00119 -0.00142 -0.00261 0.42304 D7 3.05293 0.00001 -0.00135 -0.00152 -0.00287 3.05006 D8 0.90361 0.00001 -0.00104 -0.00128 -0.00232 0.90129 D9 -1.14105 0.00000 -0.00109 -0.00137 -0.00246 -1.14351 D10 1.45007 0.00000 -0.00133 -0.00153 -0.00286 1.44722 D11 -0.69925 0.00000 -0.00102 -0.00128 -0.00231 -0.70156 D12 -2.74391 -0.00001 -0.00107 -0.00137 -0.00244 -2.74635 D13 3.04330 0.00001 0.00195 0.00147 0.00342 3.04673 D14 0.89539 0.00001 0.00165 0.00138 0.00303 0.89842 D15 -1.14920 0.00000 0.00160 0.00128 0.00288 -1.14631 D16 -1.67354 0.00001 0.00198 0.00146 0.00344 -1.67010 D17 2.46173 0.00001 0.00167 0.00137 0.00305 2.46478 D18 0.41715 0.00000 0.00162 0.00128 0.00290 0.42005 D19 -0.11941 0.00000 0.00198 0.00151 0.00349 -0.11592 D20 -2.26732 0.00000 0.00167 0.00142 0.00309 -2.26423 D21 1.97128 0.00000 0.00162 0.00132 0.00295 1.97423 D22 1.44044 -0.00001 0.00194 0.00150 0.00344 1.44388 D23 -0.70747 -0.00001 0.00164 0.00140 0.00305 -0.70443 D24 -2.75206 -0.00001 0.00159 0.00131 0.00290 -2.74916 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010005 0.001800 NO RMS Displacement 0.002962 0.001200 NO Predicted change in Energy=-1.382016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.001118 1.057729 -0.024708 2 6 0 -1.237705 2.655613 -0.407339 3 6 0 1.367056 2.336315 0.714470 4 6 0 -0.744201 0.938242 1.839916 5 6 0 1.252522 -0.516696 0.410726 6 8 0 -1.932840 3.583195 -0.587925 7 8 0 2.141863 3.085639 1.183948 8 8 0 -1.144035 0.889414 2.944455 9 8 0 1.972696 -1.397236 0.697477 10 15 0 1.083137 1.249039 -2.284075 11 15 0 -1.808626 -0.492521 -0.819857 12 17 0 0.293474 2.694855 -3.796017 13 17 0 1.236621 -0.596836 -3.543353 14 17 0 -1.419603 -2.687289 -0.998913 15 17 0 3.239818 1.853673 -2.291537 16 17 0 -2.740902 -0.090932 -2.816440 17 17 0 -3.669196 -0.552481 0.425765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057747 0.000000 3 C 2.011703 2.853977 0.000000 4 C 2.011616 2.871074 2.771037 0.000000 5 C 2.057773 4.115095 2.871420 2.854178 0.000000 6 O 3.230384 1.173129 3.760353 3.781937 5.287054 7 O 3.186856 3.760132 1.175679 3.656634 3.790201 8 O 3.186790 3.789822 3.656766 1.175695 3.760374 9 O 3.230406 5.287049 3.782392 3.760472 1.173127 10 P 2.512390 3.299529 3.202194 4.521400 3.226215 11 P 2.512113 3.225968 4.521220 3.202261 3.299325 12 Cl 4.121701 3.718761 4.650335 5.993846 5.378710 13 Cl 4.079819 5.151243 5.171987 5.937988 3.954923 14 Cl 4.122219 5.378629 5.994810 4.653986 3.720055 15 Cl 4.032520 4.923568 3.574389 5.811998 4.107337 16 Cl 4.078218 3.950554 5.935838 5.169880 5.152020 17 Cl 4.033226 4.110728 5.813117 3.574587 4.921871 6 7 8 9 10 6 O 0.000000 7 O 4.471050 0.000000 8 O 4.511804 4.326652 0.000000 9 O 6.458340 4.512366 4.471207 0.000000 10 P 4.173885 4.064625 5.694484 4.084574 0.000000 11 P 4.084199 5.694280 4.064661 4.173633 3.679573 12 Cl 4.004681 5.326284 7.124605 6.305274 2.236050 13 Cl 6.021021 6.060319 7.068813 4.378024 2.239776 14 Cl 6.304863 7.125701 5.330937 4.006204 4.838391 15 Cl 5.714012 3.847368 6.896635 4.594368 2.239847 16 Cl 4.372465 7.066477 6.057967 6.022628 4.086833 17 Cl 4.598512 6.897765 3.846985 5.711251 5.759633 11 12 13 14 15 11 P 0.000000 12 Cl 4.841044 0.000000 13 Cl 4.086788 3.433452 0.000000 14 Cl 2.236159 6.302848 4.230803 0.000000 15 Cl 5.758234 3.413502 3.403651 6.633357 0.000000 16 Cl 2.239811 4.234101 4.074926 3.433702 6.310786 17 Cl 2.239842 6.638628 6.310540 3.412885 7.804344 16 17 16 Cl 0.000000 17 Cl 3.403918 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 0.000136 1.042204 -0.000167 2 6 0 0.097164 1.071894 2.055077 3 6 0 -1.383423 2.500535 0.077191 4 6 0 1.383302 2.500799 -0.077327 5 6 0 -0.096874 1.071647 -2.055441 6 8 0 0.150791 1.131314 3.225472 7 8 0 -2.159519 3.382117 0.129242 8 8 0 2.159401 3.382403 -0.129294 9 8 0 -0.150205 1.131016 -3.225850 10 15 0 -1.839507 -0.668640 0.028568 11 15 0 1.839620 -0.668410 -0.028684 12 17 0 -2.474938 -1.611984 1.953730 13 17 0 -1.607313 -2.493460 -1.249209 14 17 0 2.471637 -1.617392 -1.952325 15 17 0 -3.835446 0.023608 -0.715699 16 17 0 1.607766 -2.489558 1.254443 17 17 0 3.837578 0.024029 0.709953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316240 0.1748416 0.1495790 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 996.6097537449 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071844 A.U. after 11 cycles Convg = 0.7545D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000027158 0.000016353 -0.000005142 2 6 -0.000018934 0.000010260 0.000008164 3 6 0.000008877 -0.000009821 -0.000022669 4 6 -0.000029597 -0.000031341 0.000012727 5 6 0.000001915 -0.000000001 0.000024314 6 8 0.000016327 -0.000020418 -0.000000405 7 8 -0.000008026 -0.000002728 0.000006841 8 8 0.000020150 0.000014504 -0.000018765 9 8 -0.000007607 0.000013373 -0.000015503 10 15 -0.000028158 -0.000032100 0.000078074 11 15 0.000024861 0.000041067 -0.000002535 12 17 0.000011700 0.000009707 -0.000025300 13 17 0.000001899 0.000004252 -0.000012016 14 17 -0.000002381 -0.000004128 -0.000009323 15 17 0.000000662 0.000006082 -0.000012432 16 17 -0.000016777 -0.000021998 -0.000003035 17 17 -0.000002069 0.000006936 -0.000002994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078074 RMS 0.000019563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069158 RMS 0.000017654 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.66D-07 DEPred=-1.38D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.43D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00033 0.00161 0.03497 0.04304 0.04409 Eigenvalues --- 0.04443 0.04448 0.05101 0.05361 0.05492 Eigenvalues --- 0.06846 0.07918 0.08264 0.08397 0.09482 Eigenvalues --- 0.09773 0.10139 0.10167 0.10948 0.11232 Eigenvalues --- 0.11361 0.11413 0.11441 0.11574 0.11758 Eigenvalues --- 0.13150 0.13675 0.13934 0.14245 0.15017 Eigenvalues --- 0.15397 0.15576 0.16121 0.17708 0.22873 Eigenvalues --- 0.24311 0.25005 0.25092 0.26396 0.26808 Eigenvalues --- 0.29794 1.07515 1.08400 1.08679 1.13818 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.01561565D-08. DIIS coeffs: 0.91205 0.68648 -0.67165 -0.17868 0.25180 Iteration 1 RMS(Cart)= 0.00125021 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88858 -0.00001 0.00010 -0.00009 0.00001 3.88859 R2 3.80157 -0.00001 -0.00008 0.00001 -0.00007 3.80150 R3 3.80140 0.00000 -0.00003 0.00005 0.00003 3.80143 R4 3.88863 -0.00001 0.00012 -0.00012 0.00000 3.88863 R5 4.74773 -0.00003 0.00016 -0.00027 -0.00011 4.74762 R6 4.74721 -0.00001 0.00025 -0.00012 0.00013 4.74733 R7 2.21689 -0.00003 -0.00003 -0.00001 -0.00004 2.21685 R8 2.22171 0.00000 -0.00002 0.00001 -0.00001 2.22170 R9 2.22174 -0.00003 -0.00003 0.00000 -0.00003 2.22171 R10 2.21689 -0.00002 -0.00004 0.00000 -0.00004 2.21685 R11 4.22552 0.00002 -0.00003 0.00014 0.00011 4.22564 R12 4.23256 0.00000 -0.00003 0.00003 0.00001 4.23257 R13 4.23270 0.00000 -0.00015 0.00006 -0.00009 4.23261 R14 4.22573 0.00000 -0.00006 0.00007 0.00001 4.22574 R15 4.23263 0.00001 -0.00007 0.00004 -0.00004 4.23259 R16 4.23269 0.00000 -0.00004 0.00005 0.00000 4.23269 A1 1.55436 0.00001 0.00004 0.00000 0.00004 1.55440 A2 1.56622 0.00000 0.00001 0.00000 0.00001 1.56624 A3 1.60373 0.00001 0.00004 0.00004 0.00007 1.60380 A4 1.55743 -0.00001 -0.00002 0.00002 0.00000 1.55743 A5 1.51951 0.00003 0.00000 0.00005 0.00004 1.51955 A6 1.56641 -0.00001 -0.00002 -0.00009 -0.00011 1.56630 A7 1.56041 0.00000 0.00006 0.00004 0.00010 1.56050 A8 1.55453 -0.00001 -0.00001 -0.00002 -0.00003 1.55450 A9 1.56062 0.00000 -0.00001 -0.00005 -0.00006 1.56056 A10 1.55744 -0.00001 -0.00004 -0.00003 -0.00006 1.55738 A11 1.60373 0.00001 -0.00001 0.00007 0.00006 1.60379 A12 1.64346 -0.00002 -0.00004 -0.00004 -0.00008 1.64338 A13 2.10043 0.00004 -0.00006 0.00010 0.00003 2.10046 A14 2.06277 0.00002 -0.00003 -0.00012 -0.00015 2.06263 A15 2.02443 0.00002 0.00010 0.00017 0.00027 2.02470 A16 1.74865 -0.00004 0.00001 -0.00005 -0.00004 1.74861 A17 1.73477 -0.00004 -0.00003 -0.00012 -0.00016 1.73461 A18 1.72603 -0.00002 0.00001 -0.00001 0.00001 1.72604 A19 2.10099 0.00000 -0.00008 -0.00008 -0.00016 2.10083 A20 2.06163 0.00007 0.00032 0.00034 0.00066 2.06229 A21 2.02519 -0.00002 -0.00013 -0.00016 -0.00029 2.02489 A22 1.74874 -0.00004 -0.00011 -0.00011 -0.00022 1.74853 A23 1.73429 0.00001 0.00007 0.00005 0.00011 1.73440 A24 1.72620 -0.00003 -0.00009 -0.00007 -0.00016 1.72604 A25 3.16493 -0.00001 0.00006 -0.00014 -0.00007 3.16485 A26 3.17872 0.00002 0.00009 0.00015 0.00024 3.17896 A27 3.17850 0.00004 0.00026 0.00018 0.00044 3.17894 A28 3.16726 -0.00003 -0.00022 -0.00008 -0.00030 3.16696 A29 3.17845 0.00000 0.00017 -0.00025 -0.00008 3.17837 A30 3.13336 0.00000 0.00005 -0.00007 -0.00001 3.13335 A31 3.13334 0.00000 0.00004 -0.00002 0.00002 3.13336 A32 3.10817 0.00000 -0.00021 0.00025 0.00004 3.10821 D1 -0.11257 0.00001 0.00000 -0.00092 -0.00092 -0.11349 D2 -2.26134 0.00000 0.00008 -0.00082 -0.00074 -2.26208 D3 1.97705 0.00000 0.00000 -0.00085 -0.00086 1.97619 D4 -1.66658 0.00000 -0.00004 -0.00092 -0.00096 -1.66754 D5 2.46783 0.00000 0.00004 -0.00082 -0.00078 2.46705 D6 0.42304 -0.00001 -0.00005 -0.00085 -0.00090 0.42214 D7 3.05006 0.00001 -0.00003 -0.00083 -0.00086 3.04920 D8 0.90129 0.00001 0.00005 -0.00073 -0.00067 0.90061 D9 -1.14351 0.00000 -0.00004 -0.00076 -0.00080 -1.14430 D10 1.44722 0.00000 -0.00002 -0.00090 -0.00092 1.44630 D11 -0.70156 0.00000 0.00006 -0.00080 -0.00073 -0.70229 D12 -2.74635 -0.00001 -0.00002 -0.00083 -0.00086 -2.74721 D13 3.04673 0.00001 0.00077 0.00087 0.00164 3.04837 D14 0.89842 0.00001 0.00070 0.00076 0.00145 0.89987 D15 -1.14631 0.00000 0.00067 0.00071 0.00138 -1.14493 D16 -1.67010 0.00001 0.00078 0.00087 0.00166 -1.66844 D17 2.46478 0.00001 0.00071 0.00076 0.00147 2.46625 D18 0.42005 0.00000 0.00068 0.00072 0.00140 0.42144 D19 -0.11592 0.00000 0.00077 0.00085 0.00163 -0.11429 D20 -2.26423 0.00000 0.00070 0.00074 0.00144 -2.26279 D21 1.97423 0.00000 0.00067 0.00070 0.00137 1.97559 D22 1.44388 -0.00001 0.00074 0.00083 0.00157 1.44545 D23 -0.70443 -0.00001 0.00066 0.00072 0.00138 -0.70305 D24 -2.74916 -0.00001 0.00063 0.00067 0.00131 -2.74785 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004733 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-7.428778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.001197 1.057727 -0.024677 2 6 0 -1.237572 2.655770 -0.406840 3 6 0 1.367239 2.335966 0.714807 4 6 0 -0.744122 0.937690 1.839925 5 6 0 1.252629 -0.516790 0.410360 6 8 0 -1.932672 3.583384 -0.587261 7 8 0 2.141986 3.085071 1.184715 8 8 0 -1.143580 0.888877 2.944584 9 8 0 1.972947 -1.397365 0.696552 10 15 0 1.083075 1.249300 -2.284025 11 15 0 -1.808700 -0.492276 -0.820170 12 17 0 0.292395 2.694193 -3.796407 13 17 0 1.237466 -0.596858 -3.542782 14 17 0 -1.420402 -2.687383 -0.996704 15 17 0 3.239302 1.855364 -2.292211 16 17 0 -2.739942 -0.092972 -2.817673 17 17 0 -3.670047 -0.549976 0.424401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057751 0.000000 3 C 2.011666 2.854016 0.000000 4 C 2.011629 2.871105 2.771085 0.000000 5 C 2.057776 4.115100 2.871243 2.854152 0.000000 6 O 3.230370 1.173108 3.760432 3.782007 5.287042 7 O 3.186805 3.760154 1.175672 3.656524 3.789984 8 O 3.186775 3.789827 3.656526 1.175678 3.760320 9 O 3.230394 5.287042 3.782192 3.760618 1.173106 10 P 2.512332 3.299603 3.202278 4.521362 3.226070 11 P 2.512180 3.226022 4.521250 3.202224 3.299476 12 Cl 4.121742 3.719064 4.651308 5.993989 5.378600 13 Cl 4.079593 5.151653 5.171592 5.937598 3.953982 14 Cl 4.122091 5.378722 5.994519 4.652416 3.719731 15 Cl 4.032773 4.923177 3.574599 5.812430 4.108269 16 Cl 4.079066 3.952823 5.936926 5.170955 5.151741 17 Cl 4.032916 4.109100 5.812680 3.574618 4.922807 6 7 8 9 10 6 O 0.000000 7 O 4.471135 0.000000 8 O 4.511869 4.326123 0.000000 9 O 6.458320 4.512107 4.471386 0.000000 10 P 4.173929 4.064911 5.694404 4.084183 0.000000 11 P 4.084191 5.694286 4.064891 4.173786 3.679446 12 Cl 4.005022 5.327790 7.124755 6.304901 2.236110 13 Cl 6.021570 6.060032 7.068430 4.376494 2.239778 14 Cl 6.304965 7.125337 5.329167 4.005757 4.839635 15 Cl 5.713337 3.847765 6.896939 4.595281 2.239798 16 Cl 4.375159 7.067693 6.059373 6.021839 4.086800 17 Cl 4.596368 6.897200 3.847681 5.712750 5.758918 11 12 13 14 15 11 P 0.000000 12 Cl 4.840059 0.000000 13 Cl 4.086892 3.433438 0.000000 14 Cl 2.236165 6.303441 4.232857 0.000000 15 Cl 5.758528 3.413282 3.403626 6.635340 0.000000 16 Cl 2.239793 4.233353 4.074243 3.433377 6.310585 17 Cl 2.239843 6.636324 6.310660 3.413056 7.804149 16 17 16 Cl 0.000000 17 Cl 3.403673 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000016 1.042266 -0.000115 2 6 0 0.097170 1.072053 2.055125 3 6 0 -1.383455 2.500634 0.077167 4 6 0 1.383313 2.500745 -0.077461 5 6 0 -0.097191 1.071720 -2.055383 6 8 0 0.150848 1.131415 3.225500 7 8 0 -2.159298 3.382431 0.129179 8 8 0 2.159084 3.382612 -0.129505 9 8 0 -0.150881 1.130832 -3.225768 10 15 0 -1.839497 -0.668633 0.028622 11 15 0 1.839503 -0.668442 -0.028663 12 17 0 -2.473740 -1.613379 1.953558 13 17 0 -1.607585 -2.492638 -1.250374 14 17 0 2.473264 -1.615037 -1.952914 15 17 0 -3.836095 0.023433 -0.713901 16 17 0 1.607694 -2.491369 1.251912 17 17 0 3.836590 0.023798 0.712515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316126 0.1748460 0.1495747 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 996.6066162306 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071921 A.U. after 11 cycles Convg = 0.4871D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000011937 -0.000012470 -0.000023201 2 6 0.000005433 -0.000022835 0.000000193 3 6 -0.000013027 -0.000013256 0.000000051 4 6 0.000006990 0.000004101 -0.000000814 5 6 -0.000017829 0.000022817 -0.000011678 6 8 -0.000006703 0.000012673 -0.000000955 7 8 0.000010749 0.000008734 0.000000969 8 8 -0.000005106 -0.000003083 0.000002815 9 8 0.000011958 -0.000013454 0.000007291 10 15 -0.000034113 -0.000017628 0.000059285 11 15 0.000021581 0.000031480 0.000001927 12 17 0.000007507 0.000004866 -0.000019088 13 17 0.000001690 0.000002413 -0.000008630 14 17 -0.000001435 -0.000005066 -0.000002809 15 17 0.000011038 0.000005002 -0.000004246 16 17 -0.000007122 -0.000007210 -0.000004769 17 17 -0.000003548 0.000002916 0.000003659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059285 RMS 0.000014640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033316 RMS 0.000010115 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.65D-08 DEPred=-7.43D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.99D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00035 0.00156 0.03474 0.04267 0.04411 Eigenvalues --- 0.04444 0.04464 0.05090 0.05432 0.05637 Eigenvalues --- 0.07634 0.08161 0.08355 0.08987 0.09696 Eigenvalues --- 0.09808 0.09898 0.10224 0.10856 0.11237 Eigenvalues --- 0.11323 0.11358 0.11523 0.11587 0.11819 Eigenvalues --- 0.12543 0.13307 0.13736 0.14249 0.14952 Eigenvalues --- 0.15599 0.15730 0.15909 0.18313 0.20826 Eigenvalues --- 0.23498 0.25009 0.25116 0.26349 0.26673 Eigenvalues --- 0.28064 1.07514 1.08498 1.08673 1.24102 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.72061941D-08. DIIS coeffs: 1.19849 0.01660 -0.40394 0.06697 0.12188 Iteration 1 RMS(Cart)= 0.00039103 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88859 -0.00001 0.00000 0.00001 0.00001 3.88860 R2 3.80150 0.00000 -0.00003 0.00002 -0.00002 3.80148 R3 3.80143 0.00000 0.00003 0.00002 0.00005 3.80148 R4 3.88863 -0.00001 -0.00001 -0.00001 -0.00002 3.88861 R5 4.74762 -0.00003 -0.00014 -0.00019 -0.00034 4.74728 R6 4.74733 -0.00002 0.00003 -0.00016 -0.00013 4.74720 R7 2.21685 0.00001 -0.00003 0.00002 -0.00001 2.21685 R8 2.22170 0.00001 -0.00001 0.00001 0.00000 2.22169 R9 2.22171 0.00000 -0.00002 0.00001 -0.00002 2.22169 R10 2.21685 0.00002 -0.00003 0.00002 0.00000 2.21685 R11 4.22564 0.00001 0.00008 0.00006 0.00014 4.22578 R12 4.23257 0.00000 -0.00002 0.00003 0.00001 4.23258 R13 4.23261 0.00001 -0.00003 0.00010 0.00006 4.23267 R14 4.22574 0.00001 0.00000 0.00004 0.00004 4.22578 R15 4.23259 0.00001 -0.00001 0.00002 0.00001 4.23261 R16 4.23269 0.00000 -0.00002 0.00006 0.00004 4.23273 A1 1.55440 0.00000 0.00002 0.00003 0.00005 1.55445 A2 1.56624 0.00000 0.00001 0.00001 0.00002 1.56625 A3 1.60380 0.00001 0.00006 0.00002 0.00008 1.60388 A4 1.55743 -0.00001 -0.00004 -0.00005 -0.00009 1.55734 A5 1.51955 0.00000 0.00000 0.00001 0.00001 1.51956 A6 1.56630 0.00000 -0.00003 0.00000 -0.00002 1.56628 A7 1.56050 0.00000 0.00000 0.00002 0.00002 1.56052 A8 1.55450 0.00000 -0.00001 -0.00001 -0.00002 1.55448 A9 1.56056 0.00000 0.00003 -0.00005 -0.00002 1.56054 A10 1.55738 -0.00001 -0.00005 -0.00002 -0.00007 1.55731 A11 1.60379 0.00001 0.00006 0.00001 0.00007 1.60386 A12 1.64338 0.00001 -0.00003 0.00002 -0.00001 1.64338 A13 2.10046 0.00003 0.00006 0.00007 0.00013 2.10059 A14 2.06263 0.00001 0.00008 -0.00002 0.00006 2.06269 A15 2.02470 0.00000 0.00003 0.00003 0.00005 2.02476 A16 1.74861 -0.00003 -0.00008 -0.00003 -0.00012 1.74849 A17 1.73461 -0.00002 -0.00012 -0.00003 -0.00015 1.73446 A18 1.72604 -0.00001 -0.00002 -0.00002 -0.00004 1.72600 A19 2.10083 0.00000 -0.00001 -0.00004 -0.00005 2.10078 A20 2.06229 0.00003 0.00019 0.00015 0.00034 2.06263 A21 2.02489 -0.00001 -0.00004 -0.00011 -0.00015 2.02474 A22 1.74853 -0.00002 -0.00013 -0.00001 -0.00014 1.74839 A23 1.73440 0.00000 0.00003 0.00000 0.00004 1.73444 A24 1.72604 -0.00001 -0.00008 0.00000 -0.00008 1.72596 A25 3.16485 0.00000 -0.00003 -0.00001 -0.00003 3.16482 A26 3.17896 -0.00001 -0.00013 0.00000 -0.00013 3.17882 A27 3.17894 -0.00001 -0.00004 -0.00005 -0.00009 3.17885 A28 3.16696 0.00000 -0.00005 0.00007 0.00001 3.16697 A29 3.17837 0.00000 -0.00003 0.00010 0.00006 3.17844 A30 3.13335 0.00000 0.00001 -0.00003 -0.00002 3.13333 A31 3.13336 0.00000 -0.00006 0.00006 0.00000 3.13336 A32 3.10821 0.00000 0.00000 -0.00011 -0.00010 3.10811 D1 -0.11349 0.00001 0.00046 -0.00039 0.00007 -0.11342 D2 -2.26208 0.00000 0.00044 -0.00038 0.00005 -2.26203 D3 1.97619 0.00000 0.00037 -0.00036 0.00001 1.97620 D4 -1.66754 0.00000 0.00044 -0.00042 0.00002 -1.66752 D5 2.46705 0.00000 0.00042 -0.00042 0.00001 2.46706 D6 0.42214 0.00000 0.00036 -0.00039 -0.00003 0.42210 D7 3.04920 0.00000 0.00047 -0.00043 0.00004 3.04925 D8 0.90061 0.00000 0.00045 -0.00042 0.00003 0.90065 D9 -1.14430 0.00000 0.00038 -0.00039 -0.00001 -1.14431 D10 1.44630 0.00000 0.00042 -0.00044 -0.00002 1.44628 D11 -0.70229 -0.00001 0.00040 -0.00043 -0.00003 -0.70232 D12 -2.74721 -0.00001 0.00033 -0.00040 -0.00008 -2.74728 D13 3.04837 0.00000 0.00008 0.00051 0.00058 3.04895 D14 0.89987 0.00000 0.00009 0.00041 0.00049 0.90037 D15 -1.14493 0.00000 0.00008 0.00037 0.00045 -1.14448 D16 -1.66844 0.00000 0.00008 0.00052 0.00060 -1.66784 D17 2.46625 0.00000 0.00009 0.00042 0.00051 2.46676 D18 0.42144 0.00000 0.00008 0.00039 0.00047 0.42191 D19 -0.11429 0.00000 0.00007 0.00051 0.00058 -0.11371 D20 -2.26279 0.00000 0.00008 0.00041 0.00049 -2.26230 D21 1.97559 0.00000 0.00007 0.00037 0.00045 1.97604 D22 1.44545 0.00000 0.00002 0.00049 0.00051 1.44596 D23 -0.70305 0.00000 0.00003 0.00039 0.00042 -0.70263 D24 -2.74785 -0.00001 0.00002 0.00036 0.00038 -2.74747 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001773 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.409668D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0578 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0117 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0116 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0578 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5123 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5122 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1731 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1757 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1757 -DE/DX = 0.0 ! ! R10 R(5,9) 1.1731 -DE/DX = 0.0 ! ! R11 R(10,12) 2.2361 -DE/DX = 0.0 ! ! R12 R(10,13) 2.2398 -DE/DX = 0.0 ! ! R13 R(10,15) 2.2398 -DE/DX = 0.0 ! ! R14 R(11,14) 2.2362 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2398 -DE/DX = 0.0 ! ! R16 R(11,17) 2.2398 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.0606 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.7388 -DE/DX = 0.0 ! ! A3 A(2,1,10) 91.8913 -DE/DX = 0.0 ! ! A4 A(2,1,11) 89.2343 -DE/DX = 0.0 ! ! A5 A(3,1,4) 87.0641 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.7425 -DE/DX = 0.0 ! ! A7 A(3,1,10) 89.4103 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.0663 -DE/DX = 0.0 ! ! A9 A(4,1,11) 89.4135 -DE/DX = 0.0 ! ! A10 A(5,1,10) 89.2313 -DE/DX = 0.0 ! ! A11 A(5,1,11) 91.8903 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.159 -DE/DX = 0.0 ! ! A13 A(1,10,12) 120.3475 -DE/DX = 0.0 ! ! A14 A(1,10,13) 118.1798 -DE/DX = 0.0 ! ! A15 A(1,10,15) 116.0069 -DE/DX = 0.0 ! ! A16 A(12,10,13) 100.1877 -DE/DX = 0.0 ! ! A17 A(12,10,15) 99.3861 -DE/DX = 0.0 ! ! A18 A(13,10,15) 98.8948 -DE/DX = 0.0 ! ! A19 A(1,11,14) 120.3687 -DE/DX = 0.0 ! ! A20 A(1,11,16) 118.1607 -DE/DX = 0.0 ! ! A21 A(1,11,17) 116.0178 -DE/DX = 0.0 ! ! A22 A(14,11,16) 100.1831 -DE/DX = 0.0 ! ! A23 A(14,11,17) 99.3741 -DE/DX = 0.0 ! ! A24 A(16,11,17) 98.895 -DE/DX = 0.0 ! ! A25 L(1,2,6,10,-1) 181.3327 -DE/DX = 0.0 ! ! A26 L(1,3,7,10,-1) 182.1407 -DE/DX = 0.0 ! ! A27 L(1,4,8,11,-1) 182.1399 -DE/DX = 0.0 ! ! A28 L(1,5,9,10,-1) 181.4532 -DE/DX = 0.0 ! ! A29 L(1,2,6,10,-2) 182.1074 -DE/DX = 0.0 ! ! A30 L(1,3,7,10,-2) 179.5279 -DE/DX = 0.0 ! ! A31 L(1,4,8,11,-2) 179.5284 -DE/DX = 0.0 ! ! A32 L(1,5,9,10,-2) 178.0874 -DE/DX = 0.0 ! ! D1 D(2,1,10,12) -6.5026 -DE/DX = 0.0 ! ! D2 D(2,1,10,13) -129.6077 -DE/DX = 0.0 ! ! D3 D(2,1,10,15) 113.2273 -DE/DX = 0.0 ! ! D4 D(3,1,10,12) -95.5431 -DE/DX = 0.0 ! ! D5 D(3,1,10,13) 141.3518 -DE/DX = 0.0 ! ! D6 D(3,1,10,15) 24.1867 -DE/DX = 0.0 ! ! D7 D(5,1,10,12) 174.7065 -DE/DX = 0.0 ! ! D8 D(5,1,10,13) 51.6014 -DE/DX = 0.0 ! ! D9 D(5,1,10,15) -65.5637 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) 82.8669 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) -40.2382 -DE/DX = 0.0 ! ! D12 D(11,1,10,15) -157.4033 -DE/DX = 0.0 ! ! D13 D(2,1,11,14) 174.6587 -DE/DX = 0.0 ! ! D14 D(2,1,11,16) 51.559 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) -65.5997 -DE/DX = 0.0 ! ! D16 D(4,1,11,14) -95.5948 -DE/DX = 0.0 ! ! D17 D(4,1,11,16) 141.3056 -DE/DX = 0.0 ! ! D18 D(4,1,11,17) 24.1469 -DE/DX = 0.0 ! ! D19 D(5,1,11,14) -6.5484 -DE/DX = 0.0 ! ! D20 D(5,1,11,16) -129.648 -DE/DX = 0.0 ! ! D21 D(5,1,11,17) 113.1932 -DE/DX = 0.0 ! ! D22 D(10,1,11,14) 82.8179 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) -40.2817 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) -157.4404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.001197 1.057727 -0.024677 2 6 0 -1.237572 2.655770 -0.406840 3 6 0 1.367239 2.335966 0.714807 4 6 0 -0.744122 0.937690 1.839925 5 6 0 1.252629 -0.516790 0.410360 6 8 0 -1.932672 3.583384 -0.587261 7 8 0 2.141986 3.085071 1.184715 8 8 0 -1.143580 0.888877 2.944584 9 8 0 1.972947 -1.397365 0.696552 10 15 0 1.083075 1.249300 -2.284025 11 15 0 -1.808700 -0.492276 -0.820170 12 17 0 0.292395 2.694193 -3.796407 13 17 0 1.237466 -0.596858 -3.542782 14 17 0 -1.420402 -2.687383 -0.996704 15 17 0 3.239302 1.855364 -2.292211 16 17 0 -2.739942 -0.092972 -2.817673 17 17 0 -3.670047 -0.549976 0.424401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057751 0.000000 3 C 2.011666 2.854016 0.000000 4 C 2.011629 2.871105 2.771085 0.000000 5 C 2.057776 4.115100 2.871243 2.854152 0.000000 6 O 3.230370 1.173108 3.760432 3.782007 5.287042 7 O 3.186805 3.760154 1.175672 3.656524 3.789984 8 O 3.186775 3.789827 3.656526 1.175678 3.760320 9 O 3.230394 5.287042 3.782192 3.760618 1.173106 10 P 2.512332 3.299603 3.202278 4.521362 3.226070 11 P 2.512180 3.226022 4.521250 3.202224 3.299476 12 Cl 4.121742 3.719064 4.651308 5.993989 5.378600 13 Cl 4.079593 5.151653 5.171592 5.937598 3.953982 14 Cl 4.122091 5.378722 5.994519 4.652416 3.719731 15 Cl 4.032773 4.923177 3.574599 5.812430 4.108269 16 Cl 4.079066 3.952823 5.936926 5.170955 5.151741 17 Cl 4.032916 4.109100 5.812680 3.574618 4.922807 6 7 8 9 10 6 O 0.000000 7 O 4.471135 0.000000 8 O 4.511869 4.326123 0.000000 9 O 6.458320 4.512107 4.471386 0.000000 10 P 4.173929 4.064911 5.694404 4.084183 0.000000 11 P 4.084191 5.694286 4.064891 4.173786 3.679446 12 Cl 4.005022 5.327790 7.124755 6.304901 2.236110 13 Cl 6.021570 6.060032 7.068430 4.376494 2.239778 14 Cl 6.304965 7.125337 5.329167 4.005757 4.839635 15 Cl 5.713337 3.847765 6.896939 4.595281 2.239798 16 Cl 4.375159 7.067693 6.059373 6.021839 4.086800 17 Cl 4.596368 6.897200 3.847681 5.712750 5.758918 11 12 13 14 15 11 P 0.000000 12 Cl 4.840059 0.000000 13 Cl 4.086892 3.433438 0.000000 14 Cl 2.236165 6.303441 4.232857 0.000000 15 Cl 5.758528 3.413282 3.403626 6.635340 0.000000 16 Cl 2.239793 4.233353 4.074243 3.433377 6.310585 17 Cl 2.239843 6.636324 6.310660 3.413056 7.804149 16 17 16 Cl 0.000000 17 Cl 3.403673 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000016 1.042266 -0.000115 2 6 0 0.097170 1.072053 2.055125 3 6 0 -1.383455 2.500634 0.077167 4 6 0 1.383313 2.500745 -0.077461 5 6 0 -0.097191 1.071720 -2.055383 6 8 0 0.150848 1.131415 3.225500 7 8 0 -2.159298 3.382431 0.129179 8 8 0 2.159084 3.382612 -0.129505 9 8 0 -0.150881 1.130832 -3.225768 10 15 0 -1.839497 -0.668633 0.028622 11 15 0 1.839503 -0.668442 -0.028663 12 17 0 -2.473740 -1.613379 1.953558 13 17 0 -1.607585 -2.492638 -1.250374 14 17 0 2.473264 -1.615037 -1.952914 15 17 0 -3.836095 0.023433 -0.713901 16 17 0 1.607694 -2.491369 1.251912 17 17 0 3.836590 0.023798 0.712515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316126 0.1748460 0.1495747 ********************************************************************** 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 -- -19.28269 -19.28268 -19.27745 -19.27744 -10.37012 Alpha occ. eigenvalues -- -10.37011 -10.36913 -10.36912 -2.52822 -1.55590 Alpha occ. eigenvalues -- -1.55552 -1.55321 -1.20003 -1.19932 -1.19423 Alpha occ. eigenvalues -- -1.19363 -0.90611 -0.90425 -0.85187 -0.85164 Alpha occ. eigenvalues -- -0.85120 -0.85037 -0.67655 -0.66747 -0.62025 Alpha occ. eigenvalues -- -0.60257 -0.59873 -0.59654 -0.51888 -0.51127 Alpha occ. eigenvalues -- -0.50985 -0.50939 -0.50315 -0.50111 -0.49653 Alpha occ. eigenvalues -- -0.49412 -0.49191 -0.48891 -0.48682 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46489 -0.46215 -0.44285 -0.43837 Alpha occ. eigenvalues -- -0.43803 -0.37983 -0.37951 -0.37612 -0.37534 Alpha occ. eigenvalues -- -0.36164 -0.36012 -0.35820 -0.35708 -0.35562 Alpha occ. eigenvalues -- -0.35403 -0.35304 -0.35128 -0.29472 -0.29373 Alpha occ. eigenvalues -- -0.29327 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13716 -0.13171 -0.12985 Alpha virt. eigenvalues -- -0.12586 -0.09878 -0.09817 -0.06679 -0.06490 Alpha virt. eigenvalues -- -0.05926 -0.04772 -0.03320 -0.03176 -0.00786 Alpha virt. eigenvalues -- 0.00264 0.01557 0.01887 0.02847 0.05632 Alpha virt. eigenvalues -- 0.17512 0.20348 0.21441 0.21961 0.24194 Alpha virt. eigenvalues -- 0.24426 0.27065 0.28818 0.29062 0.30729 Alpha virt. eigenvalues -- 0.32210 0.32901 0.35756 0.36741 0.39014 Alpha virt. eigenvalues -- 0.42541 0.42702 0.45914 0.47470 0.47536 Alpha virt. eigenvalues -- 0.47953 0.49208 0.51455 0.52551 0.52706 Alpha virt. eigenvalues -- 0.56709 0.57115 0.57419 0.62460 0.62880 Alpha virt. eigenvalues -- 0.63731 0.63923 0.64763 0.65391 0.65605 Alpha virt. eigenvalues -- 0.66646 0.67118 0.67697 0.68675 0.69284 Alpha virt. eigenvalues -- 0.70517 0.71565 0.71659 0.72333 0.72471 Alpha virt. eigenvalues -- 0.73332 0.75739 0.76856 0.77034 0.78510 Alpha virt. eigenvalues -- 0.79531 0.79792 0.79951 0.82036 0.82682 Alpha virt. eigenvalues -- 0.83241 0.86248 0.89190 0.89950 0.91646 Alpha virt. eigenvalues -- 0.93949 1.19158 1.19830 1.23416 1.63287 Alpha virt. eigenvalues -- 1.74869 1.76749 1.77347 5.93353 6.26407 Alpha virt. eigenvalues -- 6.32634 6.39222 6.84699 7.80014 12.49264 Alpha virt. eigenvalues -- 15.33238 17.56869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.166971 -0.033364 -0.017944 -0.018000 -0.033332 0.009016 2 C -0.033364 5.385396 -0.010908 -0.010026 -0.009488 0.593920 3 C -0.017944 -0.010908 5.433659 -0.018609 -0.010012 -0.000203 4 C -0.018000 -0.010026 -0.018609 5.433729 -0.010897 0.000008 5 C -0.033332 -0.009488 -0.010012 -0.010897 5.385343 0.000014 6 O 0.009016 0.593920 -0.000203 0.000008 0.000014 7.482006 7 O 0.007006 -0.000423 0.585598 -0.000443 -0.000033 0.000048 8 O 0.007004 -0.000033 -0.000443 0.585594 -0.000423 0.000035 9 O 0.009020 0.000014 0.000008 -0.000203 0.593915 0.000000 10 P -0.015682 0.009833 0.001723 -0.007427 0.007034 -0.001105 11 P -0.015744 0.007033 -0.007429 0.001728 0.009828 -0.001124 12 Cl -0.041243 -0.000957 0.000246 0.000114 -0.000043 0.000161 13 Cl -0.044307 -0.000044 0.000087 0.000127 -0.000865 0.000000 14 Cl -0.041231 -0.000043 0.000114 0.000246 -0.000948 0.000000 15 Cl -0.042554 -0.000227 -0.000300 0.000172 -0.001105 0.000001 16 Cl -0.044331 -0.000871 0.000128 0.000088 -0.000044 0.000095 17 Cl -0.042551 -0.001104 0.000172 -0.000297 -0.000227 0.000068 7 8 9 10 11 12 1 Mo 0.007006 0.007004 0.009020 -0.015682 -0.015744 -0.041243 2 C -0.000423 -0.000033 0.000014 0.009833 0.007033 -0.000957 3 C 0.585598 -0.000443 0.000008 0.001723 -0.007429 0.000246 4 C -0.000443 0.585594 -0.000203 -0.007427 0.001728 0.000114 5 C -0.000033 -0.000423 0.593915 0.007034 0.009828 -0.000043 6 O 0.000048 0.000035 0.000000 -0.001105 -0.001124 0.000161 7 O 7.494544 0.000067 0.000035 -0.001250 0.000025 0.000003 8 O 0.000067 7.494562 0.000048 0.000025 -0.001250 0.000000 9 O 0.000035 0.000048 7.482011 -0.001124 -0.001105 0.000000 10 P -0.001250 0.000025 -0.001124 4.220360 0.001820 0.159354 11 P 0.000025 -0.001250 -0.001105 0.001820 4.220408 -0.000309 12 Cl 0.000003 0.000000 0.000000 0.159354 -0.000309 7.063994 13 Cl 0.000000 0.000000 0.000095 0.154955 -0.001861 -0.032086 14 Cl 0.000000 0.000003 0.000161 -0.000310 0.159383 0.000000 15 Cl 0.000047 0.000000 0.000069 0.156350 0.000061 -0.033999 16 Cl 0.000000 0.000000 0.000000 -0.001862 0.154952 0.000036 17 Cl 0.000000 0.000047 0.000001 0.000061 0.156382 0.000000 13 14 15 16 17 1 Mo -0.044307 -0.041231 -0.042554 -0.044331 -0.042551 2 C -0.000044 -0.000043 -0.000227 -0.000871 -0.001104 3 C 0.000087 0.000114 -0.000300 0.000128 0.000172 4 C 0.000127 0.000246 0.000172 0.000088 -0.000297 5 C -0.000865 -0.000948 -0.001105 -0.000044 -0.000227 6 O 0.000000 0.000000 0.000001 0.000095 0.000068 7 O 0.000000 0.000000 0.000047 0.000000 0.000000 8 O 0.000000 0.000003 0.000000 0.000000 0.000047 9 O 0.000095 0.000161 0.000069 0.000000 0.000001 10 P 0.154955 -0.000310 0.156350 -0.001862 0.000061 11 P -0.001861 0.159383 0.000061 0.154952 0.156382 12 Cl -0.032086 0.000000 -0.033999 0.000036 0.000000 13 Cl 7.080469 0.000036 -0.034086 -0.000046 0.000000 14 Cl 0.000036 7.063978 0.000000 -0.032091 -0.034021 15 Cl -0.034086 0.000000 7.077885 0.000000 0.000000 16 Cl -0.000046 -0.032091 0.000000 7.080538 -0.034081 17 Cl 0.000000 -0.034021 0.000000 -0.034081 7.077862 Mulliken atomic charges: 1 1 Mo 0.191268 2 C 0.071291 3 C 0.044114 4 C 0.044095 5 C 0.071282 6 O -0.082941 7 O -0.085224 8 O -0.085235 9 O -0.082943 10 P 0.317246 11 P 0.317204 12 Cl -0.115270 13 Cl -0.122473 14 Cl -0.115278 15 Cl -0.122314 16 Cl -0.122510 17 Cl -0.122313 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191268 2 C 0.071291 3 C 0.044114 4 C 0.044095 5 C 0.071282 6 O -0.082941 7 O -0.085224 8 O -0.085235 9 O -0.082943 10 P 0.317246 11 P 0.317204 12 Cl -0.115270 13 Cl -0.122473 14 Cl -0.115278 15 Cl -0.122314 16 Cl -0.122510 17 Cl -0.122313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4657.3756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= 1.3081 Z= -0.0006 Tot= 1.3081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0726 YY= -173.3906 ZZ= -173.1423 XY= 0.0013 XZ= -0.5387 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5375 YY= 1.1445 ZZ= 1.3929 XY= 0.0013 XZ= -0.5387 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0114 YYY= 4.3610 ZZZ= -0.0014 XYY= -0.0069 XXY= -0.5817 XXZ= 0.0003 XZZ= -0.0003 YZZ= 4.9547 YYZ= -0.0016 XYZ= 0.2292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.1393 YYYY= -3091.0712 ZZZZ= -2111.5370 XXXY= 0.0103 XXXZ= 1.1857 YYYX= -0.0121 YYYZ= 0.0152 ZZZX= -9.2809 ZZZY= -0.0157 XXYY= -1340.8223 XXZZ= -1087.1573 YYZZ= -815.3081 XXYZ= 0.0023 YYXZ= 1.9275 ZZXY= 0.0022 N-N= 9.966066162306D+02 E-N=-3.396124404212D+03 KE= 5.115409930772D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\04-De c-2009\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conv er=9\\Cis\\0,1\Mo,0.0011972256,1.0577271811,-0.0246772025\C,-1.2375722 133,2.6557697327,-0.40684029\C,1.3672390862,2.3359659431,0.7148071648\ C,-0.7441223423,0.937689826,1.8399251965\C,1.2526285756,-0.5167896493, 0.4103598517\O,-1.9326719172,3.5833839409,-0.5872610155\O,2.1419858208 ,3.0850706009,1.1847153408\O,-1.1435801218,0.8888773886,2.9445835893\O ,1.9729472352,-1.397365014,0.6965522439\P,1.0830746982,1.2493002759,-2 .2840245947\P,-1.808700406,-0.4922759089,-0.8201700882\Cl,0.2923952953 ,2.6941929685,-3.7964065898\Cl,1.2374660458,-0.5968577092,-3.542782469 4\Cl,-1.4204023562,-2.687383198,-0.9967041376\Cl,3.2393019508,1.855364 4895,-2.2922110855\Cl,-2.739941608,-0.0929724934,-2.8176728746\Cl,-3.6 700468188,-0.5499762744,0.4244012707\\Version=EM64L-G09RevA.02\State=1 -A\HF=-623.5770719\RMSD=4.871e-10\RMSF=1.464e-05\Dipole=0.1100478,0.20 43869,0.459316\Quadrupole=-1.1812119,0.678069,0.5031429,-0.9392053,0.9 010308,0.3002198\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 1 hours 7 minutes 14.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 4 20:21:13 2009.