Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/53890/Gau-21488.inp -scrdir=/home/scan-user-1/run/53890/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 21489. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 1-Feb-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.649979.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Mo Trans 2nd Optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0. 0. C 0.00171 0.02801 2.10878 C 2.10878 0.02854 0.0016 C -0.00171 -0.02801 -2.10878 C -2.10878 -0.02854 -0.0016 O 3.29993 0.03889 0.00428 O -0.00447 -0.03816 -3.29994 O -3.29993 -0.03889 -0.00428 O 0.00447 0.03816 3.29994 P -0.00422 2.48127 -0.00414 P 0.00422 -2.48127 0.00414 Cl 1.81711 3.73381 -0.81213 Cl -1.47477 3.67908 -1.48235 Cl -0.0044 3.61733 2.10715 Cl 2.12357 -2.8772 -0.93158 Cl -1.61919 -3.17951 -1.62783 Cl 0.00689 -2.89315 2.36537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.109 estimate D2E/DX2 ! ! R2 R(1,3) 2.109 estimate D2E/DX2 ! ! R3 R(1,4) 2.109 estimate D2E/DX2 ! ! R4 R(1,5) 2.109 estimate D2E/DX2 ! ! R5 R(1,10) 2.4813 estimate D2E/DX2 ! ! R6 R(1,11) 2.4813 estimate D2E/DX2 ! ! R7 R(2,9) 1.1912 estimate D2E/DX2 ! ! R8 R(3,6) 1.1912 estimate D2E/DX2 ! ! R9 R(4,7) 1.1912 estimate D2E/DX2 ! ! R10 R(5,8) 1.1912 estimate D2E/DX2 ! ! R11 R(10,12) 2.3535 estimate D2E/DX2 ! ! R12 R(10,13) 2.4047 estimate D2E/DX2 ! ! R13 R(10,14) 2.3975 estimate D2E/DX2 ! ! R14 R(11,15) 2.3503 estimate D2E/DX2 ! ! R15 R(11,16) 2.4055 estimate D2E/DX2 ! ! R16 R(11,17) 2.3969 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.8999 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.1001 estimate D2E/DX2 ! ! A3 A(2,1,10) 89.3346 estimate D2E/DX2 ! ! A4 A(2,1,11) 90.6654 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.1001 estimate D2E/DX2 ! ! A6 A(3,1,10) 89.3223 estimate D2E/DX2 ! ! A7 A(3,1,11) 90.6777 estimate D2E/DX2 ! ! A8 A(4,1,5) 89.8999 estimate D2E/DX2 ! ! A9 A(4,1,10) 90.6654 estimate D2E/DX2 ! ! A10 A(4,1,11) 89.3346 estimate D2E/DX2 ! ! A11 A(5,1,10) 90.6777 estimate D2E/DX2 ! ! A12 A(5,1,11) 89.3223 estimate D2E/DX2 ! ! A13 A(1,10,12) 122.1039 estimate D2E/DX2 ! ! A14 A(1,10,13) 120.0121 estimate D2E/DX2 ! ! A15 A(1,10,14) 118.1887 estimate D2E/DX2 ! ! A16 A(12,10,13) 89.8347 estimate D2E/DX2 ! ! A17 A(12,10,14) 92.8775 estimate D2E/DX2 ! ! A18 A(13,10,14) 107.7739 estimate D2E/DX2 ! ! A19 A(1,11,15) 99.7487 estimate D2E/DX2 ! ! A20 A(1,11,16) 106.7377 estimate D2E/DX2 ! ! A21 A(1,11,17) 99.9904 estimate D2E/DX2 ! ! A22 A(15,11,16) 106.8317 estimate D2E/DX2 ! ! A23 A(15,11,17) 111.2385 estimate D2E/DX2 ! ! A24 A(16,11,17) 128.259 estimate D2E/DX2 ! ! A25 L(1,2,9,10,-1) 180.2728 estimate D2E/DX2 ! ! A26 L(1,3,6,10,-1) 180.2775 estimate D2E/DX2 ! ! A27 L(1,4,7,11,-1) 180.2728 estimate D2E/DX2 ! ! A28 L(1,5,8,11,-1) 180.2775 estimate D2E/DX2 ! ! A29 L(1,2,9,10,-2) 180.1128 estimate D2E/DX2 ! ! A30 L(1,3,6,10,-2) 179.8888 estimate D2E/DX2 ! ! A31 L(1,4,7,11,-2) 179.8872 estimate D2E/DX2 ! ! A32 L(1,5,8,11,-2) 180.1112 estimate D2E/DX2 ! ! D1 D(2,1,10,12) 113.7961 estimate D2E/DX2 ! ! D2 D(2,1,10,13) -135.1977 estimate D2E/DX2 ! ! D3 D(2,1,10,14) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,10,12) 23.8884 estimate D2E/DX2 ! ! D5 D(3,1,10,13) 134.8946 estimate D2E/DX2 ! ! D6 D(3,1,10,14) -89.9077 estimate D2E/DX2 ! ! D7 D(4,1,10,12) -66.2039 estimate D2E/DX2 ! ! D8 D(4,1,10,13) 44.8023 estimate D2E/DX2 ! ! D9 D(4,1,10,14) 180.0 estimate D2E/DX2 ! ! D10 D(5,1,10,12) -156.1116 estimate D2E/DX2 ! ! D11 D(5,1,10,13) -45.1054 estimate D2E/DX2 ! ! D12 D(5,1,10,14) 90.0923 estimate D2E/DX2 ! ! D13 D(12,10,11,15) 0.0 estimate D2E/DX2 ! ! D14 D(12,10,11,16) -111.0062 estimate D2E/DX2 ! ! D15 D(12,10,11,17) 113.7961 estimate D2E/DX2 ! ! D16 D(13,10,11,15) 111.0062 estimate D2E/DX2 ! ! D17 D(13,10,11,16) 0.0 estimate D2E/DX2 ! ! D18 D(13,10,11,17) -135.1977 estimate D2E/DX2 ! ! D19 D(14,10,11,15) -113.7961 estimate D2E/DX2 ! ! D20 D(14,10,11,16) 135.1977 estimate D2E/DX2 ! ! D21 D(14,10,11,17) 0.0 estimate D2E/DX2 ! ! D22 D(2,1,11,15) -113.7961 estimate D2E/DX2 ! ! D23 D(2,1,11,16) 135.1977 estimate D2E/DX2 ! ! D24 D(2,1,11,17) 0.0 estimate D2E/DX2 ! ! D25 D(3,1,11,15) -23.8884 estimate D2E/DX2 ! ! D26 D(3,1,11,16) -134.8946 estimate D2E/DX2 ! ! D27 D(3,1,11,17) 89.9077 estimate D2E/DX2 ! ! D28 D(4,1,11,15) 66.2039 estimate D2E/DX2 ! ! D29 D(4,1,11,16) -44.8023 estimate D2E/DX2 ! ! D30 D(4,1,11,17) 180.0 estimate D2E/DX2 ! ! D31 D(5,1,11,15) 156.1116 estimate D2E/DX2 ! ! D32 D(5,1,11,16) 45.1054 estimate D2E/DX2 ! ! D33 D(5,1,11,17) -90.0923 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 0.001708 0.028010 2.108784 3 6 0 2.108779 0.028537 0.001599 4 6 0 -0.001708 -0.028010 -2.108784 5 6 0 -2.108779 -0.028537 -0.001599 6 8 0 3.299928 0.038888 0.004277 7 8 0 -0.004472 -0.038161 -3.299935 8 8 0 -3.299928 -0.038888 -0.004277 9 8 0 0.004472 0.038161 3.299935 10 15 0 -0.004222 2.481271 -0.004136 11 15 0 0.004222 -2.481271 0.004136 12 17 0 1.817110 3.733807 -0.812127 13 17 0 -1.474769 3.679079 -1.482355 14 17 0 -0.004396 3.617331 2.107152 15 17 0 2.123575 -2.877198 -0.931582 16 17 0 -1.619187 -3.179508 -1.627830 17 17 0 0.006888 -2.893153 2.365372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108971 0.000000 3 C 2.108973 2.979929 0.000000 4 C 2.108971 4.217941 2.985141 0.000000 5 C 2.108973 2.985141 4.217945 2.979929 0.000000 6 O 3.300160 3.912457 1.191197 3.920498 5.409130 7 O 3.300159 5.409127 3.920511 1.191197 3.912444 8 O 3.300160 3.920498 5.409130 3.912457 1.191197 9 O 3.300159 1.191197 3.912444 5.409127 3.920511 10 P 2.481278 3.237739 3.237392 3.275063 3.275409 11 P 2.481278 3.275063 3.275409 3.237739 3.237392 12 Cl 4.231165 5.055723 3.804766 4.375007 5.497708 13 Cl 4.231777 5.329781 5.326386 4.037924 4.042403 14 Cl 4.186310 3.589327 4.666723 5.573386 4.708250 15 Cl 3.695359 4.710241 3.051940 3.744396 5.185803 16 Cl 3.921845 5.184376 5.181151 3.574842 3.579517 17 Cl 3.737026 2.932415 4.306001 5.312927 4.276052 6 7 8 9 10 6 O 0.000000 7 O 4.673630 0.000000 8 O 6.600320 4.660621 0.000000 9 O 4.660621 6.600317 4.673630 0.000000 10 P 4.108858 4.148473 4.148841 4.109227 0.000000 11 P 4.148841 4.109227 4.108858 4.148473 4.962556 12 Cl 4.064197 4.871867 6.408582 5.818291 2.353496 13 Cl 6.185369 4.391269 4.397635 6.189889 2.404658 14 Cl 5.305270 6.526807 5.355988 3.772701 2.397534 15 Cl 3.280731 4.265889 6.191145 5.558385 5.839594 16 Cl 6.100782 3.907851 3.914628 6.105123 6.106465 17 Cl 5.001574 6.344037 4.969617 3.076689 5.873596 11 12 13 14 15 11 P 0.000000 12 Cl 6.525339 0.000000 13 Cl 6.507455 3.359861 0.000000 14 Cl 6.451023 3.442911 3.879480 0.000000 15 Cl 2.350315 6.619182 7.499079 7.479376 0.000000 16 Cl 2.405474 7.763210 6.861649 7.921784 3.818955 17 Cl 2.396891 7.569016 7.758514 6.515613 3.917974 16 17 16 Cl 0.000000 17 Cl 4.321085 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 -0.154013 0.008500 -0.067721 2 6 0 -0.110184 2.010743 -0.728674 3 6 0 -0.109772 0.672077 1.933647 4 6 0 -0.197842 -1.993743 0.593232 5 6 0 -0.198254 -0.655078 -2.069089 6 8 0 -0.090536 1.048640 3.063594 7 8 0 -0.216942 -3.125333 0.964838 8 8 0 -0.217489 -1.031641 -3.199036 9 8 0 -0.091084 3.142333 -1.100279 10 15 0 2.327057 -0.020212 -0.082119 11 15 0 -2.635083 0.037211 -0.053323 12 17 0 3.587021 -0.227071 1.894911 13 17 0 3.502773 -1.896754 -1.019490 14 17 0 3.478879 1.973341 -0.750864 15 17 0 -3.022229 -0.181717 2.254526 16 17 0 -3.357596 -2.015376 -1.078587 17 17 0 -3.029222 2.283579 -0.790598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628751 0.1402906 0.1340607 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 984.9292215102 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3159 LenP2D= 12156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -623.498596990 A.U. after 38 cycles Convg = 0.8532D-09 -V/T = 2.2207 ********************************************************************** 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 -- -19.28959 -19.28508 -19.28429 -19.28287 -10.38045 Alpha occ. eigenvalues -- -10.37752 -10.37655 -10.37610 -2.53768 -1.56627 Alpha occ. eigenvalues -- -1.56094 -1.55885 -1.19459 -1.19061 -1.18976 Alpha occ. eigenvalues -- -1.18917 -0.88080 -0.85867 -0.85389 -0.85089 Alpha occ. eigenvalues -- -0.82363 -0.81838 -0.68829 -0.66624 -0.62337 Alpha occ. eigenvalues -- -0.60838 -0.60129 -0.59871 -0.51847 -0.50710 Alpha occ. eigenvalues -- -0.50402 -0.50262 -0.50118 -0.49863 -0.49704 Alpha occ. eigenvalues -- -0.49503 -0.49339 -0.48610 -0.46938 -0.46610 Alpha occ. eigenvalues -- -0.45218 -0.45052 -0.44470 -0.43257 -0.42510 Alpha occ. eigenvalues -- -0.41419 -0.38121 -0.37647 -0.37290 -0.37076 Alpha occ. eigenvalues -- -0.36751 -0.35857 -0.35722 -0.35165 -0.34391 Alpha occ. eigenvalues -- -0.34258 -0.33489 -0.33027 -0.29392 -0.29310 Alpha occ. eigenvalues -- -0.29084 Alpha virt. eigenvalues -- -0.25771 -0.19483 -0.16758 -0.15306 -0.13789 Alpha virt. eigenvalues -- -0.12423 -0.11400 -0.10922 -0.10729 -0.09649 Alpha virt. eigenvalues -- -0.06217 -0.05166 -0.04876 -0.04150 -0.03704 Alpha virt. eigenvalues -- -0.01188 0.01922 0.02195 0.02445 0.04998 Alpha virt. eigenvalues -- 0.18321 0.19345 0.21903 0.22207 0.22534 Alpha virt. eigenvalues -- 0.26828 0.26938 0.27661 0.27695 0.28560 Alpha virt. eigenvalues -- 0.32518 0.34123 0.34689 0.34888 0.35529 Alpha virt. eigenvalues -- 0.38599 0.40838 0.43465 0.44571 0.46493 Alpha virt. eigenvalues -- 0.47891 0.49517 0.50084 0.51576 0.53410 Alpha virt. eigenvalues -- 0.54225 0.55030 0.55426 0.61244 0.61633 Alpha virt. eigenvalues -- 0.63354 0.63875 0.65324 0.66308 0.66617 Alpha virt. eigenvalues -- 0.67833 0.67884 0.68897 0.69255 0.69790 Alpha virt. eigenvalues -- 0.70693 0.70890 0.71696 0.72301 0.72549 Alpha virt. eigenvalues -- 0.73480 0.75504 0.76368 0.77252 0.77335 Alpha virt. eigenvalues -- 0.78542 0.79163 0.80143 0.81080 0.81216 Alpha virt. eigenvalues -- 0.82374 0.84690 0.86689 0.88487 0.89633 Alpha virt. eigenvalues -- 0.91863 1.13810 1.16020 1.17576 1.63754 Alpha virt. eigenvalues -- 1.73532 1.74164 1.75275 5.72921 5.89771 Alpha virt. eigenvalues -- 6.10522 6.24423 7.13949 7.28456 11.45904 Alpha virt. eigenvalues -- 15.48030 16.22534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.887916 0.014968 0.026743 0.045435 0.054193 0.002723 2 C 0.014968 5.314397 0.002457 -0.010913 0.001352 -0.000319 3 C 0.026743 0.002457 5.287062 0.006435 -0.010958 0.598677 4 C 0.045435 -0.010913 0.006435 5.255843 0.006912 -0.000068 5 C 0.054193 0.001352 -0.010958 0.006912 5.261367 0.000019 6 O 0.002723 -0.000319 0.598677 -0.000068 0.000019 7.492559 7 O 0.005912 0.000019 -0.000326 0.590603 -0.000304 0.000022 8 O 0.004594 -0.000220 0.000019 -0.000193 0.589909 0.000000 9 O 0.001590 0.600344 -0.000238 0.000021 -0.000222 0.000026 10 P 0.070984 -0.007813 -0.008848 -0.004681 -0.001008 -0.000894 11 P 0.084510 0.000169 -0.001169 -0.007191 -0.004140 -0.000952 12 Cl -0.029858 0.000231 0.003787 0.000736 0.000086 -0.000056 13 Cl -0.032754 0.000073 0.000135 0.002080 0.001705 0.000000 14 Cl -0.036582 0.006002 0.000469 0.000019 0.000266 0.000003 15 Cl -0.040619 0.000439 -0.018981 -0.000972 0.000263 -0.003824 16 Cl -0.041832 0.000162 0.000157 0.000440 0.000630 -0.000001 17 Cl -0.040929 -0.021075 0.000287 0.000115 0.000332 0.000009 7 8 9 10 11 12 1 Mo 0.005912 0.004594 0.001590 0.070984 0.084510 -0.029858 2 C 0.000019 -0.000220 0.600344 -0.007813 0.000169 0.000231 3 C -0.000326 0.000019 -0.000238 -0.008848 -0.001169 0.003787 4 C 0.590603 -0.000193 0.000021 -0.004681 -0.007191 0.000736 5 C -0.000304 0.589909 -0.000222 -0.001008 -0.004140 0.000086 6 O 0.000022 0.000000 0.000026 -0.000894 -0.000952 -0.000056 7 O 7.501274 0.000024 0.000000 -0.000826 -0.000827 0.000022 8 O 0.000024 7.499295 0.000025 -0.000851 -0.000948 0.000000 9 O 0.000000 0.000025 7.498776 -0.000961 -0.000821 0.000000 10 P -0.000826 -0.000851 -0.000961 4.110131 -0.004644 0.163056 11 P -0.000827 -0.000948 -0.000821 -0.004644 4.183717 0.000016 12 Cl 0.000022 0.000000 0.000000 0.163056 0.000016 7.073509 13 Cl 0.000006 0.000019 0.000000 0.164152 0.000013 -0.035111 14 Cl 0.000000 0.000005 -0.000661 0.164255 0.000017 -0.029269 15 Cl 0.000068 0.000000 -0.000001 0.000138 0.134080 -0.000001 16 Cl -0.000104 -0.000117 0.000000 0.000063 0.127026 0.000000 17 Cl 0.000000 0.000023 -0.011083 0.000126 0.122230 0.000000 13 14 15 16 17 1 Mo -0.032754 -0.036582 -0.040619 -0.041832 -0.040929 2 C 0.000073 0.006002 0.000439 0.000162 -0.021075 3 C 0.000135 0.000469 -0.018981 0.000157 0.000287 4 C 0.002080 0.000019 -0.000972 0.000440 0.000115 5 C 0.001705 0.000266 0.000263 0.000630 0.000332 6 O 0.000000 0.000003 -0.003824 -0.000001 0.000009 7 O 0.000006 0.000000 0.000068 -0.000104 0.000000 8 O 0.000019 0.000005 0.000000 -0.000117 0.000023 9 O 0.000000 -0.000661 -0.000001 0.000000 -0.011083 10 P 0.164152 0.164255 0.000138 0.000063 0.000126 11 P 0.000013 0.000017 0.134080 0.127026 0.122230 12 Cl -0.035111 -0.029269 -0.000001 0.000000 0.000000 13 Cl 7.060033 -0.009808 0.000000 0.000000 0.000000 14 Cl -0.009808 7.056156 0.000000 0.000000 -0.000001 15 Cl 0.000000 0.000000 7.063584 -0.010409 -0.007606 16 Cl 0.000000 0.000000 -0.010409 7.051289 -0.001185 17 Cl 0.000000 -0.000001 -0.007606 -0.001185 7.084588 Mulliken atomic charges: 1 1 Mo 0.023004 2 C 0.099727 3 C 0.114291 4 C 0.115379 5 C 0.099600 6 O -0.087926 7 O -0.095564 8 O -0.091583 9 O -0.086792 10 P 0.357621 11 P 0.368915 12 Cl -0.147149 13 Cl -0.150543 14 Cl -0.150872 15 Cl -0.116159 16 Cl -0.126119 17 Cl -0.125831 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.023004 2 C 0.099727 3 C 0.114291 4 C 0.115379 5 C 0.099600 6 O -0.087926 7 O -0.095564 8 O -0.091583 9 O -0.086792 10 P 0.357621 11 P 0.368915 12 Cl -0.147149 13 Cl -0.150543 14 Cl -0.150872 15 Cl -0.116159 16 Cl -0.126119 17 Cl -0.125831 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4639.4874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3846 Y= 0.1809 Z= -0.5192 Tot= 3.4290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.0679 YY= -176.2714 ZZ= -173.5803 XY= -0.3043 XZ= -0.2314 YZ= 0.0217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0947 YY= -0.2982 ZZ= 2.3929 XY= -0.3043 XZ= -0.2314 YZ= 0.0217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.6736 YYY= -1.3458 ZZZ= 0.0670 XYY= 1.2963 XXY= 2.0390 XXZ= -3.6752 XZZ= -1.3218 YZZ= 0.5542 YYZ= 3.4574 XYZ= -0.0297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6227.7771 YYYY= -2482.1981 ZZZZ= -2147.6079 XXXY= -3.8603 XXXZ= -0.9832 YYYX= 5.1608 YYYZ= 50.6338 ZZZX= -0.1875 ZZZY= -50.4222 XXYY= -1464.6877 XXZZ= -1385.4578 YYZZ= -758.5848 XXYZ= 0.7785 YYXZ= 1.4994 ZZXY= -0.2359 N-N= 9.849292215102D+02 E-N=-3.372501328452D+03 KE= 5.107595607765D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3159 LenP2D= 12156. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.015567950 0.018248971 0.000469732 2 6 0.001366627 0.004459736 0.026419349 3 6 0.025682373 0.001318489 0.001108462 4 6 0.000663917 0.000287754 -0.020931667 5 6 -0.022693260 0.001502347 -0.001572703 6 8 -0.038919424 0.002176411 0.000767006 7 8 0.000150956 0.000415625 0.036362112 8 8 0.035963299 0.000253683 0.000662382 9 8 -0.000325242 0.004976625 -0.039167234 10 15 0.010553866 0.024353194 -0.004956515 11 15 0.012739318 0.031571977 -0.006407531 12 17 -0.009222067 -0.012709799 0.005742999 13 17 0.008449651 -0.013820085 0.019077714 14 17 -0.005640468 -0.010018168 -0.020537476 15 17 -0.016811817 -0.019841959 0.006414922 16 17 0.014233506 -0.008139324 0.017203335 17 17 -0.000623286 -0.025035476 -0.020654888 ------------------------------------------------------------------- Cartesian Forces: Max 0.039167234 RMS 0.016766357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087735700 RMS 0.020190604 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.02610 0.03303 0.04454 Eigenvalues --- 0.04454 0.04454 0.04454 0.04454 0.04454 Eigenvalues --- 0.04454 0.04454 0.05488 0.06421 0.06421 Eigenvalues --- 0.06670 0.10135 0.10185 0.10185 0.11400 Eigenvalues --- 0.11421 0.11610 0.11627 0.12871 0.12969 Eigenvalues --- 0.13700 0.13700 0.13700 0.13700 0.19797 Eigenvalues --- 0.20603 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.09374 1.09374 1.09374 1.09374 RFO step: Lambda=-9.28736497D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.12058997 RMS(Int)= 0.00812889 Iteration 2 RMS(Cart)= 0.00822218 RMS(Int)= 0.00228934 Iteration 3 RMS(Cart)= 0.00001731 RMS(Int)= 0.00228932 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00228932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98538 -0.01262 0.00000 -0.03036 -0.03036 3.95502 R2 3.98538 -0.01319 0.00000 -0.03172 -0.03172 3.95366 R3 3.98538 -0.01544 0.00000 -0.03714 -0.03714 3.94824 R4 3.98538 -0.01329 0.00000 -0.03197 -0.03197 3.95341 R5 4.68894 -0.01220 0.00000 -0.03465 -0.03466 4.65428 R6 4.68894 0.02145 0.00000 0.06093 0.06094 4.74987 R7 2.25104 -0.03912 0.00000 -0.01823 -0.01823 2.23280 R8 2.25104 -0.03890 0.00000 -0.01813 -0.01813 2.23291 R9 2.25104 -0.03636 0.00000 -0.01695 -0.01695 2.23409 R10 2.25104 -0.03597 0.00000 -0.01676 -0.01676 2.23428 R11 4.44746 -0.01587 0.00000 -0.03961 -0.03961 4.40785 R12 4.54415 -0.02378 0.00000 -0.06350 -0.06350 4.48065 R13 4.53068 -0.02283 0.00000 -0.06042 -0.06042 4.47027 R14 4.44145 -0.01437 0.00000 -0.03571 -0.03571 4.40575 R15 4.54569 -0.01891 0.00000 -0.05056 -0.05056 4.49513 R16 4.52947 -0.01605 0.00000 -0.04243 -0.04243 4.48704 A1 1.56905 -0.00178 0.00000 -0.00512 -0.00559 1.56346 A2 1.57254 0.00078 0.00000 0.00188 0.00159 1.57414 A3 1.55918 -0.01176 0.00000 -0.01542 -0.01578 1.54340 A4 1.58241 0.03843 0.00000 0.06549 0.06511 1.64752 A5 1.57254 0.00066 0.00000 0.00177 0.00162 1.57416 A6 1.55897 -0.01219 0.00000 -0.02013 -0.02025 1.53872 A7 1.58263 0.00807 0.00000 0.01251 0.01227 1.59490 A8 1.56905 0.00034 0.00000 0.00147 0.00149 1.57053 A9 1.58241 -0.01445 0.00000 -0.02683 -0.02647 1.55594 A10 1.55918 -0.01222 0.00000 -0.02324 -0.02288 1.53630 A11 1.58263 -0.00102 0.00000 -0.00116 -0.00091 1.58172 A12 1.55897 0.00514 0.00000 0.00877 0.00902 1.56799 A13 2.13112 -0.01119 0.00000 -0.01354 -0.01346 2.11766 A14 2.09461 -0.00442 0.00000 -0.00907 -0.00926 2.08535 A15 2.06278 0.00375 0.00000 0.00407 0.00412 2.06690 A16 1.56791 0.01474 0.00000 0.02763 0.02747 1.59538 A17 1.62102 0.00431 0.00000 0.01073 0.01092 1.63194 A18 1.88101 -0.00408 0.00000 -0.01226 -0.01235 1.86865 A19 1.74094 0.07692 0.00000 0.12281 0.11560 1.85654 A20 1.86292 0.02796 0.00000 0.04511 0.04098 1.90390 A21 1.74516 0.08774 0.00000 0.14302 0.13413 1.87930 A22 1.86456 -0.03556 0.00000 -0.06152 -0.06408 1.80049 A23 1.94148 -0.04179 0.00000 -0.06640 -0.08066 1.86082 A24 2.23854 -0.05766 0.00000 -0.09049 -0.09562 2.14292 A25 3.14635 -0.01195 0.00000 -0.04810 -0.04810 3.09826 A26 3.14644 -0.00566 0.00000 -0.02277 -0.02277 3.12366 A27 3.14635 0.00024 0.00000 0.00097 0.00097 3.14732 A28 3.14644 -0.00013 0.00000 -0.00054 -0.00054 3.14590 A29 3.14356 -0.00040 0.00000 -0.00161 -0.00161 3.14195 A30 3.13965 -0.00147 0.00000 -0.00592 -0.00592 3.13373 A31 3.13962 0.00012 0.00000 0.00047 0.00047 3.14009 A32 3.14353 -0.00100 0.00000 -0.00401 -0.00401 3.13952 D1 1.98612 -0.00327 0.00000 -0.00514 -0.00448 1.98163 D2 -2.35964 0.00469 0.00000 0.01545 0.01571 -2.34394 D3 0.00000 -0.00337 0.00000 -0.01291 -0.01256 -0.01256 D4 0.41693 -0.00177 0.00000 -0.00043 0.00037 0.41730 D5 2.35435 0.00619 0.00000 0.02016 0.02056 2.37492 D6 -1.56919 -0.00187 0.00000 -0.00820 -0.00770 -1.57689 D7 -1.15548 -0.00246 0.00000 -0.00229 -0.00186 -1.15734 D8 0.78195 0.00550 0.00000 0.01830 0.01833 0.80027 D9 3.14159 -0.00256 0.00000 -0.01006 -0.00994 3.13165 D10 -2.72466 -0.00262 0.00000 -0.00343 -0.00305 -2.72771 D11 -0.78724 0.00534 0.00000 0.01716 0.01714 -0.77010 D12 1.57241 -0.00272 0.00000 -0.01120 -0.01112 1.56128 D13 0.00000 0.00144 0.00000 0.00018 -0.00296 -0.00296 D14 -1.93742 0.00707 0.00000 0.01563 0.01583 -1.92160 D15 1.98612 0.00310 0.00000 0.00439 0.00481 1.99092 D16 1.93742 -0.00401 0.00000 -0.00439 -0.00689 1.93053 D17 0.00000 0.00162 0.00000 0.01106 0.01189 0.01189 D18 -2.35964 -0.00235 0.00000 -0.00018 0.00087 -2.35877 D19 -1.98612 -0.00467 0.00000 -0.01892 -0.02150 -2.00762 D20 2.35964 0.00096 0.00000 -0.00348 -0.00272 2.35692 D21 0.00000 -0.00302 0.00000 -0.01471 -0.01374 -0.01374 D22 -1.98612 -0.00042 0.00000 -0.00432 -0.00479 -1.99091 D23 2.35964 -0.00001 0.00000 0.00134 0.00133 2.36097 D24 0.00000 -0.00035 0.00000 -0.00310 -0.00154 -0.00154 D25 -0.41693 -0.00165 0.00000 -0.00852 -0.00869 -0.42562 D26 -2.35435 -0.00124 0.00000 -0.00287 -0.00257 -2.35692 D27 1.56919 -0.00158 0.00000 -0.00730 -0.00544 1.56375 D28 1.15548 -0.00123 0.00000 -0.00717 -0.00776 1.14772 D29 -0.78195 -0.00082 0.00000 -0.00152 -0.00164 -0.78359 D30 3.14159 -0.00116 0.00000 -0.00595 -0.00451 3.13708 D31 2.72466 -0.00080 0.00000 -0.00552 -0.00631 2.71835 D32 0.78724 -0.00039 0.00000 0.00013 -0.00020 0.78704 D33 -1.57241 -0.00073 0.00000 -0.00430 -0.00306 -1.57547 Item Value Threshold Converged? Maximum Force 0.087736 0.000450 NO RMS Force 0.020191 0.000300 NO Maximum Displacement 0.701807 0.001800 NO RMS Displacement 0.121722 0.001200 NO Predicted change in Energy=-4.115257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.002802 0.029446 0.037139 2 6 0 0.000643 0.133734 2.127441 3 6 0 2.088355 0.094475 0.045818 4 6 0 -0.000674 0.013565 -2.052117 5 6 0 -2.094751 0.008817 0.034617 6 8 0 3.268475 0.152512 0.057534 7 8 0 -0.000901 0.011340 -3.234345 8 8 0 -3.277060 0.002202 0.035208 9 8 0 0.002977 0.243677 3.303862 10 15 0 -0.000112 2.491762 -0.018174 11 15 0 0.015005 -2.483107 -0.030429 12 17 0 1.826490 3.684470 -0.843821 13 17 0 -1.478435 3.627673 -1.483159 14 17 0 -0.021642 3.664242 2.036263 15 17 0 2.059977 -3.100927 -0.964191 16 17 0 -1.564883 -3.228988 -1.644716 17 17 0 0.028559 -3.264533 2.211702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.092905 0.000000 3 C 2.092185 2.948429 0.000000 4 C 2.089317 4.181285 2.961743 0.000000 5 C 2.092053 2.964151 4.183998 2.956288 0.000000 6 O 3.273655 3.868281 1.181605 3.893235 5.365200 7 O 3.271534 5.363183 3.889907 1.182230 3.882052 8 O 3.274372 3.890768 5.366219 3.884811 1.182328 9 O 3.273745 1.181549 3.871164 5.360921 3.891476 10 P 2.462939 3.188097 3.180059 3.205992 3.248894 11 P 2.513524 3.391823 3.308855 3.212606 3.265729 12 Cl 4.181100 4.976931 3.707842 4.274816 5.445935 13 Cl 4.175648 5.237529 5.248166 3.945791 3.972355 14 Cl 4.148325 3.531756 4.599695 5.481126 4.654729 15 Cl 3.880328 4.925655 3.351346 3.889721 5.284874 16 Cl 3.985740 5.290363 5.220102 3.623103 3.685689 17 Cl 3.947152 3.399426 4.496304 5.378377 4.467994 6 7 8 9 10 6 O 0.000000 7 O 4.641683 0.000000 8 O 6.547299 4.628529 0.000000 9 O 4.605478 6.542334 4.636923 0.000000 10 P 4.020135 4.061557 4.115720 4.011212 0.000000 11 P 4.187994 4.060492 4.125380 4.307318 4.974907 12 Cl 3.920011 4.748246 6.354370 5.689247 2.332535 13 Cl 6.081417 4.281077 4.322561 6.046617 2.371057 14 Cl 5.203123 6.412756 5.292685 3.647969 2.365563 15 Cl 3.617908 4.368870 6.253972 5.799474 6.034657 16 Cl 6.139508 3.933533 4.024212 6.245479 6.149888 17 Cl 5.178194 6.355442 5.131842 3.674371 6.173176 11 12 13 14 15 11 P 0.000000 12 Cl 6.479359 0.000000 13 Cl 6.456192 3.366676 0.000000 14 Cl 6.485558 3.422117 3.809189 0.000000 15 Cl 2.331421 6.790480 7.619957 7.687872 0.000000 16 Cl 2.378720 7.742011 6.859108 7.965414 3.690409 17 Cl 2.374440 7.801117 7.964015 6.931178 3.773556 16 17 16 Cl 0.000000 17 Cl 4.172803 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 -0.098596 0.049997 -0.086926 2 6 0 0.029626 2.023920 -0.770619 3 6 0 -0.032506 0.745089 1.885311 4 6 0 -0.138403 -1.922076 0.601979 5 6 0 -0.120218 -0.640028 -2.061789 6 8 0 0.026206 1.143561 2.996150 7 8 0 -0.154167 -3.038539 0.990475 8 8 0 -0.127373 -1.028161 -3.178570 9 8 0 0.153036 3.134411 -1.154857 10 15 0 2.362926 -0.028358 -0.058000 11 15 0 -2.611749 0.019603 -0.056260 12 17 0 3.546943 -0.220504 1.942475 13 17 0 3.481301 -1.910344 -0.968648 14 17 0 3.558848 1.891770 -0.749930 15 17 0 -3.239279 -0.182978 2.179963 16 17 0 -3.376799 -2.016131 -1.020000 17 17 0 -3.367440 2.149941 -0.783276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2711075 0.1361406 0.1308304 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 983.4542298664 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3158 LenP2D= 12177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557936. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.534909870 A.U. after 21 cycles Convg = 0.4304D-09 -V/T = 2.2204 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3158 LenP2D= 12177. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.008115054 0.011500558 0.000081748 2 6 0.000335780 0.000175985 0.011900739 3 6 0.011718357 -0.000789030 0.000764485 4 6 0.000111874 -0.001225574 -0.009548747 5 6 -0.010506627 -0.000383547 -0.000841967 6 8 -0.020774807 -0.000677686 0.000044779 7 8 0.000144754 0.000554876 0.019558042 8 8 0.019544174 0.000370191 0.000277476 9 8 -0.000022098 -0.002608290 -0.020838782 10 15 0.007759155 0.021623469 -0.004958911 11 15 0.011055416 0.020891467 -0.004909772 12 17 -0.008116279 -0.010827358 0.004769829 13 17 0.007503764 -0.010871888 0.016802294 14 17 -0.005234292 -0.008498404 -0.017546165 15 17 -0.017247360 -0.007715828 0.007421324 16 17 0.014229736 -0.004257496 0.018904145 17 17 -0.002386494 -0.007261444 -0.021880516 ------------------------------------------------------------------- Cartesian Forces: Max 0.021880516 RMS 0.010894382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034841594 RMS 0.010901145 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.63D-02 DEPred=-4.12D-02 R= 8.82D-01 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0949D-01 Trust test= 8.82D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.20066807 RMS(Int)= 0.02091533 Iteration 2 RMS(Cart)= 0.02734630 RMS(Int)= 0.00863300 Iteration 3 RMS(Cart)= 0.00096532 RMS(Int)= 0.00862002 Iteration 4 RMS(Cart)= 0.00002291 RMS(Int)= 0.00862002 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00862002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95502 -0.00905 -0.06072 0.00000 -0.06072 3.89430 R2 3.95366 -0.00909 -0.06345 0.00000 -0.06345 3.89021 R3 3.94824 -0.01000 -0.07428 0.00000 -0.07428 3.87396 R4 3.95341 -0.00904 -0.06395 0.00000 -0.06395 3.88946 R5 4.65428 -0.00855 -0.06931 0.00000 -0.06946 4.58482 R6 4.74987 -0.00160 0.12187 0.00000 0.12201 4.87189 R7 2.23280 -0.02099 -0.03646 0.00000 -0.03646 2.19634 R8 2.23291 -0.02078 -0.03625 0.00000 -0.03625 2.19666 R9 2.23409 -0.01956 -0.03389 0.00000 -0.03389 2.20020 R10 2.23428 -0.01955 -0.03352 0.00000 -0.03352 2.20075 R11 4.40785 -0.01358 -0.07922 0.00000 -0.07922 4.32863 R12 4.48065 -0.02027 -0.12699 0.00000 -0.12699 4.35366 R13 4.47027 -0.01940 -0.12083 0.00000 -0.12083 4.34943 R14 4.40575 -0.01606 -0.07141 0.00000 -0.07141 4.33434 R15 4.49513 -0.02094 -0.10112 0.00000 -0.10112 4.39401 R16 4.48704 -0.01829 -0.08486 0.00000 -0.08486 4.40218 A1 1.56346 -0.00037 -0.01118 0.00000 -0.01378 1.54968 A2 1.57414 0.00026 0.00319 0.00000 0.00143 1.57557 A3 1.54340 0.00813 -0.03156 0.00000 -0.03388 1.50953 A4 1.64752 -0.00121 0.13022 0.00000 0.12754 1.77506 A5 1.57416 0.00024 0.00324 0.00000 0.00232 1.57648 A6 1.53872 -0.00096 -0.04050 0.00000 -0.04039 1.49833 A7 1.59490 -0.00489 0.02455 0.00000 0.02287 1.61777 A8 1.57053 0.00007 0.00297 0.00000 0.00307 1.57361 A9 1.55594 -0.00258 -0.05295 0.00000 -0.05054 1.50540 A10 1.53630 -0.00437 -0.04576 0.00000 -0.04332 1.49299 A11 1.58172 0.00285 -0.00181 0.00000 -0.00064 1.58108 A12 1.56799 0.00303 0.01805 0.00000 0.01917 1.58716 A13 2.11766 -0.01069 -0.02691 0.00000 -0.02599 2.09167 A14 2.08535 -0.00345 -0.01851 0.00000 -0.01969 2.06566 A15 2.06690 0.00517 0.00824 0.00000 0.00855 2.07545 A16 1.59538 0.01086 0.05494 0.00000 0.05377 1.64915 A17 1.63194 0.00492 0.02183 0.00000 0.02261 1.65455 A18 1.86865 -0.00487 -0.02471 0.00000 -0.02507 1.84359 A19 1.85654 0.03484 0.23120 0.00000 0.19628 2.05283 A20 1.90390 0.02158 0.08196 0.00000 0.06968 1.97359 A21 1.87930 0.03130 0.26827 0.00000 0.23050 2.10979 A22 1.80049 -0.02144 -0.12815 0.00000 -0.13252 1.66797 A23 1.86082 -0.02589 -0.16131 0.00000 -0.21033 1.65050 A24 2.14292 -0.03469 -0.19124 0.00000 -0.20363 1.93929 A25 3.09826 0.00147 -0.09619 0.00000 -0.09619 3.00206 A26 3.12366 -0.00076 -0.04555 0.00000 -0.04555 3.07811 A27 3.14732 0.00116 0.00193 0.00000 0.00193 3.14925 A28 3.14590 0.00060 -0.00107 0.00000 -0.00107 3.14483 A29 3.14195 0.00003 -0.00322 0.00000 -0.00322 3.13873 A30 3.13373 -0.00045 -0.01184 0.00000 -0.01184 3.12189 A31 3.14009 0.00025 0.00093 0.00000 0.00093 3.14102 A32 3.13952 -0.00048 -0.00803 0.00000 -0.00803 3.13149 D1 1.98163 -0.00033 -0.00897 0.00000 -0.00509 1.97654 D2 -2.34394 0.00320 0.03141 0.00000 0.03290 -2.31104 D3 -0.01256 -0.00294 -0.02511 0.00000 -0.02295 -0.03551 D4 0.41730 0.00027 0.00074 0.00000 0.00521 0.42251 D5 2.37492 0.00381 0.04112 0.00000 0.04319 2.41811 D6 -1.57689 -0.00233 -0.01541 0.00000 -0.01266 -1.58955 D7 -1.15734 -0.00007 -0.00373 0.00000 -0.00141 -1.15876 D8 0.80027 0.00347 0.03665 0.00000 0.03657 0.83685 D9 3.13165 -0.00267 -0.01988 0.00000 -0.01928 3.11238 D10 -2.72771 -0.00006 -0.00610 0.00000 -0.00398 -2.73169 D11 -0.77010 0.00347 0.03428 0.00000 0.03401 -0.73609 D12 1.56128 -0.00267 -0.02225 0.00000 -0.02184 1.53944 D13 -0.00296 -0.00076 -0.00591 0.00000 -0.01887 -0.02183 D14 -1.92160 0.00078 0.03165 0.00000 0.03147 -1.89013 D15 1.99092 0.00090 0.00962 0.00000 0.00827 1.99919 D16 1.93053 -0.00054 -0.01378 0.00000 -0.02280 1.90773 D17 0.01189 0.00100 0.02378 0.00000 0.02754 0.03943 D18 -2.35877 0.00113 0.00175 0.00000 0.00434 -2.35443 D19 -2.00762 -0.00255 -0.04301 0.00000 -0.05278 -2.06040 D20 2.35692 -0.00101 -0.00544 0.00000 -0.00244 2.35448 D21 -0.01374 -0.00089 -0.02748 0.00000 -0.02564 -0.03938 D22 -1.99091 0.00028 -0.00958 0.00000 -0.00909 -1.99999 D23 2.36097 -0.00145 0.00266 0.00000 0.00243 2.36340 D24 -0.00154 0.00179 -0.00308 0.00000 0.00315 0.00161 D25 -0.42562 -0.00050 -0.01737 0.00000 -0.01543 -0.44105 D26 -2.35692 -0.00222 -0.00514 0.00000 -0.00391 -2.36083 D27 1.56375 0.00101 -0.01087 0.00000 -0.00319 1.56056 D28 1.14772 -0.00019 -0.01552 0.00000 -0.01593 1.13179 D29 -0.78359 -0.00192 -0.00328 0.00000 -0.00441 -0.78800 D30 3.13708 0.00132 -0.00902 0.00000 -0.00369 3.13339 D31 2.71835 -0.00021 -0.01263 0.00000 -0.01422 2.70413 D32 0.78704 -0.00194 -0.00039 0.00000 -0.00270 0.78434 D33 -1.57547 0.00129 -0.00613 0.00000 -0.00198 -1.57745 Item Value Threshold Converged? Maximum Force 0.034842 0.000450 NO RMS Force 0.010901 0.000300 NO Maximum Displacement 1.097801 0.001800 NO RMS Displacement 0.218415 0.001200 NO Predicted change in Energy=-2.570956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.007352 0.072186 0.118353 2 6 0 -0.003324 0.331380 2.162757 3 6 0 2.046758 0.206311 0.141120 4 6 0 0.003622 0.073224 -1.931628 5 6 0 -2.065552 0.067381 0.113114 6 8 0 3.199132 0.356429 0.167992 7 8 0 0.009154 0.082717 -3.095871 8 8 0 -3.230124 0.067740 0.119517 9 8 0 -0.002651 0.636515 3.284241 10 15 0 0.012350 2.493187 -0.038875 11 15 0 0.041341 -2.497561 -0.083089 12 17 0 1.845926 3.564867 -0.897014 13 17 0 -1.477603 3.508644 -1.472974 14 17 0 -0.047197 3.734704 1.898275 15 17 0 1.904020 -3.455756 -1.017453 16 17 0 -1.451799 -3.316145 -1.666461 17 17 0 0.072520 -3.845465 1.816627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060774 0.000000 3 C 2.058611 2.881926 0.000000 4 C 2.050010 4.102522 2.913486 0.000000 5 C 2.058213 2.919507 4.114752 2.909036 0.000000 6 O 3.219440 3.772988 1.162420 3.834043 5.272898 7 O 3.214283 5.264519 3.826907 1.164295 3.821286 8 O 3.222775 3.828391 5.278746 3.829405 1.164589 9 O 3.215794 1.162253 3.776819 5.246200 3.825639 10 P 2.426181 3.085586 3.066108 3.072265 3.197704 11 P 2.578091 3.612303 3.373855 3.166616 3.325121 12 Cl 4.082209 4.820515 3.521073 4.081186 5.343447 13 Cl 4.062413 5.048469 5.092330 3.769151 3.834533 14 Cl 4.072314 3.413867 4.463384 5.298790 4.550803 15 Cl 4.170105 5.300387 3.843618 4.111073 5.426618 16 Cl 4.093015 5.483195 5.283460 3.698159 3.871928 17 Cl 4.270656 4.191848 4.808516 5.423124 4.773224 6 7 8 9 10 6 O 0.000000 7 O 4.572054 0.000000 8 O 6.435916 4.564193 0.000000 9 O 4.476703 6.404112 4.555828 0.000000 10 P 3.842410 3.893019 4.052348 3.806646 0.000000 11 P 4.263794 3.966828 4.162247 4.600357 4.991029 12 Cl 3.641357 4.509332 6.247361 5.429122 2.290612 13 Cl 5.873762 4.072004 4.176982 5.749408 2.303855 14 Cl 4.994524 6.187219 5.171231 3.394356 2.301621 15 Cl 4.197064 4.520080 6.329862 6.235916 6.318699 16 Cl 6.203561 3.966088 4.219340 6.498692 6.208148 17 Cl 5.490866 6.290251 5.394516 4.716745 6.604924 11 12 13 14 15 11 P 0.000000 12 Cl 6.377463 0.000000 13 Cl 6.349289 3.373535 0.000000 14 Cl 6.540243 3.380296 3.669126 0.000000 15 Cl 2.293632 7.021896 7.755368 8.000714 0.000000 16 Cl 2.325212 7.669117 6.827579 8.024632 3.420851 17 Cl 2.329536 8.088376 8.204100 7.581553 3.396804 16 17 16 Cl 0.000000 17 Cl 3.838701 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 0.006003 -0.132634 -0.133993 2 6 0 -0.321460 -2.004277 -0.931806 3 6 0 -0.116276 -0.960784 1.746723 4 6 0 0.073663 1.745584 0.684701 5 6 0 -0.001575 0.684701 -2.022946 6 8 0 -0.260176 -1.436209 2.797668 7 8 0 0.103187 2.812808 1.149184 8 8 0 -0.009252 1.138652 -3.095391 9 8 0 -0.663960 -3.025764 -1.367802 10 15 0 -2.408212 0.072611 -0.008310 11 15 0 2.581303 -0.039729 -0.058165 12 17 0 -3.439356 0.167064 2.034903 13 17 0 -3.384158 2.006644 -0.792399 14 17 0 -3.714226 -1.647588 -0.803738 15 17 0 3.581587 0.055681 2.003649 16 17 0 3.443313 1.980644 -0.820820 17 17 0 3.865016 -1.834788 -0.804211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2919799 0.1300204 0.1263533 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 988.2434669272 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3157 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557936. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.557385856 A.U. after 21 cycles Convg = 0.8661D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3157 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000302922 0.005316191 -0.006181643 2 6 -0.000930061 -0.008759916 -0.015853466 3 6 -0.016338073 -0.006948817 0.000821780 4 6 -0.000598685 -0.005725102 0.014569857 5 6 0.014096747 -0.004031439 0.000433505 6 8 0.019137568 0.001016611 0.000345727 7 8 0.000327954 0.001819415 -0.017747252 8 8 -0.016271509 0.001082391 -0.000039562 9 8 0.000341722 0.000929104 0.019788594 10 15 0.003978498 0.014776350 -0.002947126 11 15 0.008132473 -0.002374063 -0.001790943 12 17 -0.004826046 -0.006161882 0.001948822 13 17 0.004024352 -0.004934372 0.010694263 14 17 -0.004577103 -0.003057576 -0.010007193 15 17 -0.007651278 0.006858719 0.003368288 16 17 0.007219781 0.002725035 0.015649080 17 17 -0.006369262 0.007469351 -0.013052730 ------------------------------------------------------------------- Cartesian Forces: Max 0.019788594 RMS 0.008713981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021243663 RMS 0.007426168 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02638 0.02808 0.03489 Eigenvalues --- 0.04124 0.04441 0.04454 0.04454 0.04454 Eigenvalues --- 0.04454 0.04454 0.04454 0.04571 0.06328 Eigenvalues --- 0.06384 0.09876 0.10004 0.10251 0.10410 Eigenvalues --- 0.11419 0.11530 0.11638 0.12718 0.12937 Eigenvalues --- 0.13697 0.13700 0.13700 0.14283 0.16362 Eigenvalues --- 0.16941 0.20399 0.24623 0.24696 0.24887 Eigenvalues --- 0.24915 0.24992 0.24998 0.25000 0.25024 Eigenvalues --- 0.26815 1.09370 1.09374 1.09374 1.13151 RFO step: Lambda=-1.97366797D-02 EMin= 2.29991368D-03 Quartic linear search produced a step of -0.05073. Iteration 1 RMS(Cart)= 0.09986718 RMS(Int)= 0.00500169 Iteration 2 RMS(Cart)= 0.00594041 RMS(Int)= 0.00037251 Iteration 3 RMS(Cart)= 0.00002537 RMS(Int)= 0.00037230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89430 0.00292 0.00308 0.00813 0.01121 3.90551 R2 3.89021 0.00242 0.00322 0.00494 0.00816 3.89837 R3 3.87396 0.00317 0.00377 0.00809 0.01186 3.88582 R4 3.88946 0.00218 0.00324 0.00351 0.00676 3.89622 R5 4.58482 0.00064 0.00352 -0.00556 -0.00203 4.58278 R6 4.87189 -0.01494 -0.00619 -0.10540 -0.11159 4.76029 R7 2.19634 0.01934 0.00185 0.01122 0.01307 2.20941 R8 2.19666 0.01911 0.00184 0.01106 0.01290 2.20956 R9 2.20020 0.01776 0.00172 0.01025 0.01197 2.21216 R10 2.20075 0.01627 0.00170 0.00904 0.01074 2.21150 R11 4.32863 -0.00748 0.00402 -0.05966 -0.05564 4.27299 R12 4.35366 -0.01143 0.00644 -0.10001 -0.09357 4.26008 R13 4.34943 -0.00995 0.00613 -0.08775 -0.08162 4.26781 R14 4.33434 -0.01045 0.00362 -0.07833 -0.07470 4.25963 R15 4.39401 -0.01625 0.00513 -0.13185 -0.12672 4.26729 R16 4.40218 -0.01505 0.00430 -0.11895 -0.11464 4.28754 A1 1.54968 0.00209 0.00070 0.00037 -0.00149 1.54819 A2 1.57557 0.00038 -0.00007 -0.00131 -0.00254 1.57303 A3 1.50953 0.02024 0.00172 0.06681 0.06859 1.57811 A4 1.77506 -0.02124 -0.00647 -0.06412 -0.07054 1.70452 A5 1.57648 0.00110 -0.00012 0.00956 0.00841 1.58489 A6 1.49833 0.01244 0.00205 0.04337 0.04540 1.54373 A7 1.61777 -0.01389 -0.00116 -0.04421 -0.04549 1.57229 A8 1.57361 0.00029 -0.00016 0.00410 0.00343 1.57703 A9 1.50540 0.00618 0.00256 0.01795 0.02047 1.52587 A10 1.49299 -0.00519 0.00220 -0.02067 -0.01853 1.47446 A11 1.58108 0.00525 0.00003 0.01617 0.01626 1.59734 A12 1.58716 -0.00364 -0.00097 -0.01348 -0.01447 1.57269 A13 2.09167 -0.00813 0.00132 -0.01671 -0.01549 2.07618 A14 2.06566 -0.00162 0.00100 -0.01981 -0.01889 2.04676 A15 2.07545 0.00820 -0.00043 0.02630 0.02558 2.10104 A16 1.64915 0.00606 -0.00273 0.03680 0.03420 1.68334 A17 1.65455 0.00209 -0.00115 0.02971 0.02837 1.68292 A18 1.84359 -0.00688 0.00127 -0.04915 -0.04812 1.79547 A19 2.05283 -0.00752 -0.00996 0.02071 0.01098 2.06381 A20 1.97359 0.00645 -0.00354 0.02015 0.01655 1.99013 A21 2.10979 0.00236 -0.01169 0.02689 0.01551 2.12530 A22 1.66797 0.00186 0.00672 0.00509 0.01160 1.67957 A23 1.65050 0.00509 0.01067 0.01080 0.02191 1.67240 A24 1.93929 -0.00944 0.01033 -0.08911 -0.07872 1.86057 A25 3.00206 0.00944 0.00488 0.13216 0.13704 3.13911 A26 3.07811 0.00320 0.00231 0.04267 0.04498 3.12309 A27 3.14925 0.00367 -0.00010 0.05437 0.05427 3.20352 A28 3.14483 0.00234 0.00005 0.03441 0.03446 3.17929 A29 3.13873 0.00067 0.00016 0.00956 0.00973 3.14846 A30 3.12189 0.00032 0.00060 0.00339 0.00399 3.12588 A31 3.14102 0.00049 -0.00005 0.00740 0.00736 3.14838 A32 3.13149 0.00035 0.00041 0.00411 0.00452 3.13601 D1 1.97654 0.00083 0.00026 0.01616 0.01650 1.99304 D2 -2.31104 0.00117 -0.00167 0.03736 0.03578 -2.27525 D3 -0.03551 -0.00238 0.00116 -0.03577 -0.03448 -0.06999 D4 0.42251 0.00093 -0.00026 0.02318 0.02256 0.44507 D5 2.41811 0.00127 -0.00219 0.04438 0.04184 2.45995 D6 -1.58955 -0.00229 0.00064 -0.02875 -0.02842 -1.61797 D7 -1.15876 0.00110 0.00007 0.01777 0.01769 -1.14107 D8 0.83685 0.00144 -0.00186 0.03897 0.03697 0.87382 D9 3.11238 -0.00211 0.00098 -0.03417 -0.03329 3.07909 D10 -2.73169 0.00109 0.00020 0.01453 0.01478 -2.71691 D11 -0.73609 0.00144 -0.00173 0.03573 0.03406 -0.70203 D12 1.53944 -0.00212 0.00111 -0.03740 -0.03620 1.50324 D13 -0.02183 0.00059 0.00096 -0.00066 0.00069 -0.02114 D14 -1.89013 -0.00183 -0.00160 -0.03014 -0.03170 -1.92182 D15 1.99919 0.00186 -0.00042 0.05871 0.05848 2.05767 D16 1.90773 0.00212 0.00116 0.02231 0.02369 1.93142 D17 0.03943 -0.00031 -0.00140 -0.00716 -0.00869 0.03074 D18 -2.35443 0.00339 -0.00022 0.08169 0.08148 -2.27295 D19 -2.06040 -0.00093 0.00268 -0.05147 -0.04853 -2.10893 D20 2.35448 -0.00336 0.00012 -0.08094 -0.08091 2.27357 D21 -0.03938 0.00034 0.00130 0.00791 0.00926 -0.03012 D22 -1.99999 -0.00032 0.00046 -0.01496 -0.01489 -2.01488 D23 2.36340 -0.00248 -0.00012 -0.04926 -0.04967 2.31373 D24 0.00161 0.00227 -0.00016 0.04210 0.04153 0.04314 D25 -0.44105 -0.00200 0.00078 -0.02658 -0.02565 -0.46670 D26 -2.36083 -0.00416 0.00020 -0.06087 -0.06044 -2.42127 D27 1.56056 0.00059 0.00016 0.03049 0.03077 1.59132 D28 1.13179 -0.00006 0.00081 -0.01451 -0.01368 1.11811 D29 -0.78800 -0.00222 0.00022 -0.04880 -0.04846 -0.83646 D30 3.13339 0.00253 0.00019 0.04256 0.04274 -3.10705 D31 2.70413 0.00042 0.00072 -0.00968 -0.00914 2.69499 D32 0.78434 -0.00174 0.00014 -0.04397 -0.04392 0.74043 D33 -1.57745 0.00302 0.00010 0.04739 0.04729 -1.53017 Item Value Threshold Converged? Maximum Force 0.021244 0.000450 NO RMS Force 0.007426 0.000300 NO Maximum Displacement 0.576142 0.001800 NO RMS Displacement 0.101206 0.001200 NO Predicted change in Energy=-1.168985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.005379 0.117602 0.106660 2 6 0 0.005367 0.252469 2.168960 3 6 0 2.067151 0.171459 0.149889 4 6 0 0.020958 0.060630 -1.948779 5 6 0 -2.055810 0.067888 0.105283 6 8 0 3.234600 0.224517 0.187154 7 8 0 0.034103 0.100827 -3.118642 8 8 0 -3.225961 0.083358 0.112402 9 8 0 0.011467 0.331634 3.335429 10 15 0 0.011544 2.536307 -0.069300 11 15 0 0.070860 -2.394686 -0.065620 12 17 0 1.819036 3.564740 -0.957096 13 17 0 -1.512639 3.476232 -1.438771 14 17 0 -0.121777 3.816835 1.786225 15 17 0 1.888052 -3.353440 -0.992752 16 17 0 -1.428596 -3.256072 -1.517826 17 17 0 0.025484 -3.719941 1.775416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.066705 0.000000 3 C 2.062929 2.886895 0.000000 4 C 2.056287 4.122235 2.933189 0.000000 5 C 2.061789 2.922548 4.124503 2.920991 0.000000 6 O 3.231993 3.788968 1.169248 3.862197 5.293361 7 O 3.225473 5.289854 3.849879 1.170627 3.842201 8 O 3.231526 3.833994 5.293978 3.845967 1.170275 9 O 3.235861 1.169168 3.794622 5.291161 3.844092 10 P 2.425105 3.197774 3.141030 3.108296 3.224519 11 P 2.519040 3.464834 3.258331 3.094730 3.258252 12 Cl 4.037783 4.902321 3.577895 4.061441 5.326448 13 Cl 3.996640 5.070771 5.124477 3.778672 3.780998 14 Cl 4.064656 3.587110 4.556070 5.299028 4.540997 15 Cl 4.098939 5.152039 3.709800 4.006982 5.335280 16 Cl 4.009603 5.287580 5.171991 3.645194 3.751878 17 Cl 4.184720 3.991908 4.685481 5.306822 4.633441 6 7 8 9 10 6 O 0.000000 7 O 4.602909 0.000000 8 O 6.462535 4.589985 0.000000 9 O 4.506850 6.458236 4.574985 0.000000 10 P 3.974699 3.902635 4.065884 4.056201 0.000000 11 P 4.115018 3.943333 4.128125 4.359299 4.931351 12 Cl 3.803974 4.456114 6.222205 5.669749 2.261168 13 Cl 5.979428 4.075259 4.105265 5.916451 2.254339 14 Cl 5.169820 6.155545 5.135805 3.816336 2.258428 15 Cl 4.000893 4.459652 6.259878 5.986192 6.250053 16 Cl 6.063568 3.996357 4.127948 6.204797 6.141977 17 Cl 5.327265 6.208876 5.272816 4.341555 6.522561 11 12 13 14 15 11 P 0.000000 12 Cl 6.274201 0.000000 13 Cl 6.233834 3.367477 0.000000 14 Cl 6.484554 3.369883 3.528613 0.000000 15 Cl 2.254101 6.918616 7.642516 7.948268 0.000000 16 Cl 2.258153 7.575289 6.733293 7.915210 3.359366 17 Cl 2.268870 7.984361 8.030051 7.538222 3.356521 16 17 16 Cl 0.000000 17 Cl 3.629733 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 0.010442 0.132603 -0.111548 2 6 0 0.169959 2.041333 -0.887804 3 6 0 0.034144 0.951157 1.781884 4 6 0 -0.071343 -1.764320 0.677955 5 6 0 -0.008626 -0.647004 -2.020166 6 8 0 0.070277 1.426368 2.849596 7 8 0 -0.045346 -2.842743 1.132594 8 8 0 0.024329 -1.082514 -3.105885 9 8 0 0.262975 3.123231 -1.321161 10 15 0 2.426510 -0.041197 0.004838 11 15 0 -2.504423 0.011544 -0.031821 12 17 0 3.417252 -0.186049 2.032233 13 17 0 3.372546 -1.890067 -0.871941 14 17 0 3.730987 1.619467 -0.795805 15 17 0 -3.501120 -0.155212 1.983063 16 17 0 -3.360727 -1.894751 -0.887413 17 17 0 -3.806735 1.706244 -0.793232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2966307 0.1323803 0.1299468 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 992.1730267819 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557936. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.570693275 A.U. after 21 cycles Convg = 0.8352D-09 -V/T = 2.2191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12235. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.002956229 -0.008510185 -0.003355496 2 6 -0.000762319 -0.004825618 -0.006618532 3 6 -0.006288881 -0.000181752 -0.000280456 4 6 -0.000018227 0.004340635 0.004718365 5 6 0.005172258 0.003536979 -0.000071452 6 8 0.005876611 -0.000621042 0.000445540 7 8 0.000069077 -0.001944230 -0.005508558 8 8 -0.005221317 -0.001621445 0.000239068 9 8 0.000121993 0.000795218 0.005617616 10 15 0.002782707 0.005884763 -0.001222574 11 15 0.004869408 0.002510043 0.001846481 12 17 -0.001027627 -0.003246044 0.000383964 13 17 -0.000248204 -0.000866920 0.004018004 14 17 -0.003055562 -0.001267701 -0.002534962 15 17 -0.000470476 0.003657845 0.000268394 16 17 0.000087657 -0.000391709 0.006670367 17 17 -0.004843326 0.002751165 -0.004615768 ------------------------------------------------------------------- Cartesian Forces: Max 0.008510185 RMS 0.003557776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011054565 RMS 0.003177062 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.33D-02 DEPred=-1.17D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 4.13D-01 DXNew= 8.4853D-01 1.2378D+00 Trust test= 1.14D+00 RLast= 4.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02349 0.02837 0.03478 Eigenvalues --- 0.03871 0.04346 0.04451 0.04454 0.04454 Eigenvalues --- 0.04454 0.04454 0.04455 0.05250 0.06386 Eigenvalues --- 0.06444 0.08876 0.10027 0.10230 0.10731 Eigenvalues --- 0.11409 0.11528 0.11629 0.12744 0.12985 Eigenvalues --- 0.13699 0.13700 0.13708 0.14359 0.15479 Eigenvalues --- 0.16829 0.20339 0.22287 0.24656 0.24772 Eigenvalues --- 0.24892 0.24944 0.24994 0.25000 0.25878 Eigenvalues --- 0.27944 1.09363 1.09373 1.09374 1.10263 RFO step: Lambda=-7.00957598D-03 EMin= 2.30053260D-03 Quartic linear search produced a step of 0.47781. Iteration 1 RMS(Cart)= 0.10759198 RMS(Int)= 0.00373936 Iteration 2 RMS(Cart)= 0.00475858 RMS(Int)= 0.00056562 Iteration 3 RMS(Cart)= 0.00000981 RMS(Int)= 0.00056559 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90551 -0.00126 0.00536 -0.01829 -0.01293 3.89257 R2 3.89837 -0.00043 0.00390 -0.00890 -0.00500 3.89337 R3 3.88582 0.00072 0.00567 0.00167 0.00734 3.89316 R4 3.89622 0.00000 0.00323 -0.00407 -0.00084 3.89537 R5 4.58278 0.00046 -0.00097 0.00350 0.00254 4.58532 R6 4.76029 -0.00880 -0.05332 -0.09099 -0.14432 4.61597 R7 2.20941 0.00566 0.00624 0.00468 0.01093 2.22034 R8 2.20956 0.00585 0.00616 0.00498 0.01115 2.22071 R9 2.21216 0.00544 0.00572 0.00463 0.01034 2.22251 R10 2.21150 0.00520 0.00513 0.00458 0.00971 2.22121 R11 4.27299 -0.00245 -0.02659 -0.01431 -0.04090 4.23209 R12 4.26008 -0.00263 -0.04471 -0.01099 -0.05570 4.20438 R13 4.26781 -0.00262 -0.03900 -0.01359 -0.05259 4.21522 R14 4.25963 -0.00205 -0.03569 -0.00643 -0.04213 4.21751 R15 4.26729 -0.00420 -0.06055 -0.02179 -0.08234 4.18496 R16 4.28754 -0.00526 -0.05478 -0.03577 -0.09055 4.19699 A1 1.54819 0.00026 -0.00071 0.00331 0.00028 1.54847 A2 1.57303 -0.00051 -0.00121 -0.00621 -0.00801 1.56502 A3 1.57811 0.00344 0.03277 -0.00200 0.03094 1.60905 A4 1.70452 -0.01105 -0.03370 -0.06062 -0.09414 1.61038 A5 1.58489 0.00014 0.00402 0.00121 0.00461 1.58950 A6 1.54373 0.00270 0.02169 0.01170 0.03363 1.57736 A7 1.57229 -0.00225 -0.02173 0.00188 -0.01981 1.55248 A8 1.57703 0.00014 0.00164 0.00136 0.00286 1.57989 A9 1.52587 0.00148 0.00978 0.01363 0.02321 1.54908 A10 1.47446 0.00615 -0.00885 0.04922 0.04017 1.51463 A11 1.59734 -0.00209 0.00777 -0.02091 -0.01357 1.58377 A12 1.57269 0.00153 -0.00691 0.00639 -0.00092 1.57177 A13 2.07618 -0.00580 -0.00740 -0.01138 -0.01859 2.05760 A14 2.04676 0.00059 -0.00903 -0.00259 -0.01215 2.03461 A15 2.10104 0.00185 0.01222 -0.00469 0.00686 2.10790 A16 1.68334 0.00280 0.01634 0.02663 0.04333 1.72668 A17 1.68292 0.00391 0.01356 0.03087 0.04433 1.72725 A18 1.79547 -0.00270 -0.02299 -0.03094 -0.05491 1.74056 A19 2.06381 -0.00781 0.00525 -0.01736 -0.01232 2.05149 A20 1.99013 0.00495 0.00791 0.01274 0.01934 2.00947 A21 2.12530 0.00075 0.00741 -0.01832 -0.01183 2.11347 A22 1.67957 0.00206 0.00554 0.03992 0.04488 1.72445 A23 1.67240 0.00597 0.01047 0.05155 0.06216 1.73456 A24 1.86057 -0.00603 -0.03761 -0.05507 -0.09429 1.76629 A25 3.13911 -0.00091 0.06548 -0.07355 -0.00807 3.13104 A26 3.12309 0.00199 0.02149 0.03885 0.06034 3.18343 A27 3.20352 -0.00471 0.02593 -0.15305 -0.12711 3.07641 A28 3.17929 -0.00370 0.01647 -0.11710 -0.10064 3.07866 A29 3.14846 0.00015 0.00465 0.00034 0.00499 3.15344 A30 3.12588 -0.00035 0.00191 -0.01158 -0.00967 3.11621 A31 3.14838 -0.00009 0.00351 -0.00529 -0.00178 3.14660 A32 3.13601 -0.00052 0.00216 -0.01684 -0.01468 3.12132 D1 1.99304 0.00096 0.00788 0.01250 0.02107 2.01411 D2 -2.27525 0.00058 0.01710 0.03848 0.05628 -2.21898 D3 -0.06999 -0.00105 -0.01648 -0.01825 -0.03399 -0.10398 D4 0.44507 0.00077 0.01078 0.00904 0.02035 0.46541 D5 2.45995 0.00040 0.01999 0.03501 0.05555 2.51551 D6 -1.61797 -0.00123 -0.01358 -0.02171 -0.03471 -1.65267 D7 -1.14107 0.00080 0.00845 0.00874 0.01711 -1.12395 D8 0.87382 0.00042 0.01767 0.03471 0.05232 0.92614 D9 3.07909 -0.00121 -0.01591 -0.02201 -0.03794 3.04115 D10 -2.71691 0.00052 0.00706 0.00609 0.01335 -2.70356 D11 -0.70203 0.00014 0.01628 0.03206 0.04856 -0.65347 D12 1.50324 -0.00148 -0.01730 -0.02467 -0.04170 1.46154 D13 -0.02114 0.00036 0.00033 0.00042 0.00102 -0.02012 D14 -1.92182 -0.00352 -0.01515 -0.07182 -0.08765 -2.00948 D15 2.05767 0.00045 0.02794 0.03733 0.06467 2.12234 D16 1.93142 0.00356 0.01132 0.05371 0.06486 1.99628 D17 0.03074 -0.00032 -0.00415 -0.01853 -0.02382 0.00692 D18 -2.27295 0.00365 0.03893 0.09062 0.12850 -2.14445 D19 -2.10893 0.00044 -0.02319 -0.02125 -0.04414 -2.15307 D20 2.27357 -0.00344 -0.03866 -0.09349 -0.13281 2.14076 D21 -0.03012 0.00053 0.00442 0.01566 0.01950 -0.01061 D22 -2.01488 -0.00075 -0.00712 -0.01263 -0.01994 -2.03483 D23 2.31373 -0.00180 -0.02373 -0.06338 -0.08657 2.22716 D24 0.04314 0.00123 0.01984 0.03060 0.05050 0.09364 D25 -0.46670 -0.00078 -0.01226 -0.00894 -0.02041 -0.48711 D26 -2.42127 -0.00183 -0.02888 -0.05969 -0.08703 -2.50830 D27 1.59132 0.00120 0.01470 0.03429 0.05003 1.64136 D28 1.11811 -0.00043 -0.00654 -0.00790 -0.01466 1.10345 D29 -0.83646 -0.00147 -0.02315 -0.05865 -0.08129 -0.91774 D30 -3.10705 0.00156 0.02042 0.03533 0.05578 -3.05127 D31 2.69499 -0.00042 -0.00437 -0.00709 -0.01169 2.68330 D32 0.74043 -0.00147 -0.02098 -0.05784 -0.07832 0.66211 D33 -1.53017 0.00156 0.02259 0.03614 0.05875 -1.47142 Item Value Threshold Converged? Maximum Force 0.011055 0.000450 NO RMS Force 0.003177 0.000300 NO Maximum Displacement 0.397015 0.001800 NO RMS Displacement 0.107296 0.001200 NO Predicted change in Energy=-5.614514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.036764 0.144153 0.046298 2 6 0 0.023188 0.151691 2.106101 3 6 0 2.096177 0.149756 0.105856 4 6 0 0.057895 0.102611 -2.013345 5 6 0 -2.024120 0.100676 0.044783 6 8 0 3.269033 0.104574 0.163653 7 8 0 0.076433 0.002483 -3.185030 8 8 0 -3.195238 0.001513 0.060397 9 8 0 0.025850 0.168431 3.280930 10 15 0 0.017175 2.568386 -0.055506 11 15 0 0.090692 -2.296356 -0.041084 12 17 0 1.802511 3.594442 -0.935989 13 17 0 -1.568720 3.499208 -1.307912 14 17 0 -0.204101 3.786830 1.799759 15 17 0 1.887716 -3.256930 -0.951562 16 17 0 -1.469437 -3.226930 -1.307735 17 17 0 -0.072599 -3.514180 1.809016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059862 0.000000 3 C 2.060282 2.880672 0.000000 4 C 2.060170 4.119885 2.940719 0.000000 5 C 2.061343 2.905703 4.121042 2.927572 0.000000 6 O 3.234641 3.782967 1.175148 3.879527 5.294489 7 O 3.234675 5.293502 3.864063 1.176101 3.854043 8 O 3.235179 3.816507 5.293687 3.859210 1.175413 9 O 3.234742 1.174951 3.790475 5.294782 3.831399 10 P 2.426449 3.242375 3.193440 3.148784 3.204143 11 P 2.442668 3.256976 3.166548 3.105790 3.197744 12 Cl 3.998406 4.926748 3.610754 4.049354 5.273654 13 Cl 3.958264 5.039397 5.162270 3.831499 3.686080 14 Cl 4.049906 3.655098 4.624813 5.308660 4.469915 15 Cl 3.998638 4.944134 3.573107 3.970156 5.250589 16 Cl 3.932715 5.029641 5.110172 3.730479 3.634548 17 Cl 4.062331 3.679136 4.585715 5.263901 4.470810 6 7 8 9 10 6 O 0.000000 7 O 4.627828 0.000000 8 O 6.465917 4.608321 0.000000 9 O 4.498859 6.468287 4.557971 0.000000 10 P 4.085704 4.047380 4.113619 4.109947 0.000000 11 P 3.988513 3.894774 4.010965 4.137047 4.865319 12 Cl 3.941963 4.575992 6.235337 5.716335 2.239525 13 Cl 6.090393 4.296182 4.092884 5.890178 2.224862 14 Cl 5.319634 6.264830 5.128441 3.916574 2.230600 15 Cl 3.801506 4.346596 6.121923 5.754445 6.183538 16 Cl 5.976370 4.042655 3.908071 5.900865 6.112591 17 Cl 5.193180 6.109798 5.016836 3.967096 6.362555 11 12 13 14 15 11 P 0.000000 12 Cl 6.199410 0.000000 13 Cl 6.160119 3.393022 0.000000 14 Cl 6.362449 3.398209 3.406248 0.000000 15 Cl 2.231808 6.851919 7.597324 7.846019 0.000000 16 Cl 2.214583 7.574626 6.726870 7.774987 3.376128 17 Cl 2.220953 7.847523 7.819286 7.302200 3.395557 16 17 16 Cl 0.000000 17 Cl 3.427508 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 0.012622 0.080197 -0.048808 2 6 0 0.027491 1.980165 -0.844378 3 6 0 -0.014938 0.918298 1.833104 4 6 0 -0.036368 -1.816851 0.753135 5 6 0 0.002537 -0.704892 -1.954764 6 8 0 -0.078917 1.417546 2.895003 7 8 0 -0.140828 -2.893788 1.214121 8 8 0 -0.077583 -1.136009 -3.045320 9 8 0 0.048242 3.067823 -1.288315 10 15 0 2.436488 -0.014216 0.011294 11 15 0 -2.428728 0.012640 -0.005491 12 17 0 3.430437 -0.146734 2.013787 13 17 0 3.388554 -1.772766 -0.963941 14 17 0 3.664756 1.621200 -0.878847 15 17 0 -3.421429 -0.149072 1.986835 16 17 0 -3.338269 -1.754813 -0.981822 17 17 0 -3.637351 1.658095 -0.879755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3004237 0.1349129 0.1344325 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 998.5909706973 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3167 LenP2D= 12262. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.574787353 A.U. after 17 cycles Convg = 0.8152D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3167 LenP2D= 12262. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.002313855 0.002344859 -0.000210340 2 6 -0.000153080 0.000531756 0.004491890 3 6 0.004682833 -0.002849894 -0.000185979 4 6 0.000644144 -0.003731442 -0.004775097 5 6 -0.004043837 -0.005046160 0.000020150 6 8 -0.004826522 0.002067354 -0.000161225 7 8 -0.000273122 0.003033395 0.004955181 8 8 0.004454795 0.003170996 0.000046259 9 8 -0.000166079 -0.000498863 -0.004817528 10 15 0.001702786 0.000311314 0.000457852 11 15 0.001777943 0.004973923 0.000334905 12 17 0.000820599 -0.000009660 -0.000493650 13 17 -0.002908098 0.001728445 -0.001967164 14 17 -0.000575864 0.001144476 0.002261140 15 17 0.002123867 -0.000975674 -0.000770157 16 17 -0.004544634 -0.003806620 -0.002328075 17 17 -0.001029585 -0.002388203 0.003141837 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046160 RMS 0.002703281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006187031 RMS 0.002048009 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.09D-03 DEPred=-5.61D-03 R= 7.29D-01 SS= 1.41D+00 RLast= 4.74D-01 DXNew= 1.4270D+00 1.4220D+00 Trust test= 7.29D-01 RLast= 4.74D-01 DXMaxT set to 1.42D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.02392 0.02996 0.03358 Eigenvalues --- 0.03666 0.04440 0.04453 0.04454 0.04454 Eigenvalues --- 0.04454 0.04455 0.04734 0.06409 0.06423 Eigenvalues --- 0.06745 0.09240 0.10120 0.10286 0.11355 Eigenvalues --- 0.11469 0.11624 0.11879 0.12744 0.13047 Eigenvalues --- 0.13689 0.13700 0.13702 0.14365 0.15079 Eigenvalues --- 0.17498 0.19657 0.21708 0.24898 0.24949 Eigenvalues --- 0.24982 0.24986 0.24999 0.25060 0.25906 Eigenvalues --- 0.27795 1.09370 1.09373 1.09378 1.12388 RFO step: Lambda=-1.99075886D-03 EMin= 2.30057848D-03 Quartic linear search produced a step of -0.17284. Iteration 1 RMS(Cart)= 0.04860812 RMS(Int)= 0.00150796 Iteration 2 RMS(Cart)= 0.00161509 RMS(Int)= 0.00007089 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00007088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89257 -0.00032 0.00224 -0.00689 -0.00466 3.88792 R2 3.89337 -0.00016 0.00086 -0.00318 -0.00231 3.89106 R3 3.89316 -0.00016 -0.00127 0.00050 -0.00077 3.89239 R4 3.89537 -0.00037 0.00015 -0.00302 -0.00288 3.89250 R5 4.58532 0.00317 -0.00044 0.02561 0.02517 4.61049 R6 4.61597 0.00214 0.02494 -0.02394 0.00101 4.61698 R7 2.22034 -0.00482 -0.00189 -0.00095 -0.00284 2.21750 R8 2.22071 -0.00490 -0.00193 -0.00093 -0.00286 2.21785 R9 2.22251 -0.00520 -0.00179 -0.00135 -0.00313 2.21937 R10 2.22121 -0.00471 -0.00168 -0.00109 -0.00277 2.21844 R11 4.23209 0.00084 0.00707 -0.00469 0.00238 4.23447 R12 4.20438 0.00390 0.00963 0.01467 0.02430 4.22868 R13 4.21522 0.00256 0.00909 0.00527 0.01436 4.22958 R14 4.21751 0.00244 0.00728 0.00574 0.01302 4.23052 R15 4.18496 0.00613 0.01423 0.02367 0.03790 4.22286 R16 4.19699 0.00400 0.01565 0.00491 0.02056 4.21755 A1 1.54847 0.00026 -0.00005 0.00324 0.00344 1.55191 A2 1.56502 -0.00018 0.00138 -0.00420 -0.00288 1.56214 A3 1.60905 -0.00117 -0.00535 -0.00022 -0.00556 1.60349 A4 1.61038 -0.00197 0.01627 -0.03504 -0.01876 1.59162 A5 1.58950 -0.00018 -0.00080 -0.00089 -0.00173 1.58777 A6 1.57736 0.00087 -0.00581 0.01372 0.00791 1.58527 A7 1.55248 0.00201 0.00342 0.00586 0.00931 1.56178 A8 1.57989 0.00011 -0.00049 0.00164 0.00119 1.58108 A9 1.54908 0.00006 -0.00401 0.00890 0.00487 1.55395 A10 1.51463 0.00309 -0.00694 0.02646 0.01950 1.53413 A11 1.58377 -0.00091 0.00235 -0.01127 -0.00887 1.57489 A12 1.57177 -0.00207 0.00016 -0.00927 -0.00906 1.56271 A13 2.05760 -0.00117 0.00321 -0.00550 -0.00230 2.05529 A14 2.03461 0.00066 0.00210 -0.00207 0.00007 2.03468 A15 2.10790 -0.00048 -0.00119 -0.00258 -0.00370 2.10419 A16 1.72668 0.00000 -0.00749 0.01434 0.00681 1.73349 A17 1.72725 0.00100 -0.00766 0.01742 0.00977 1.73702 A18 1.74056 0.00023 0.00949 -0.01845 -0.00887 1.73170 A19 2.05149 -0.00079 0.00213 -0.00180 0.00027 2.05176 A20 2.00947 0.00338 -0.00334 0.01563 0.01238 2.02185 A21 2.11347 -0.00018 0.00205 -0.01167 -0.00948 2.10399 A22 1.72445 -0.00129 -0.00776 0.01920 0.01133 1.73578 A23 1.73456 0.00039 -0.01074 0.02050 0.00975 1.74431 A24 1.76629 -0.00215 0.01630 -0.04031 -0.02378 1.74251 A25 3.13104 0.00096 0.00139 0.00820 0.00960 3.14064 A26 3.18343 -0.00417 -0.01043 -0.05524 -0.06567 3.11776 A27 3.07641 0.00579 0.02197 0.05659 0.07856 3.15497 A28 3.07866 0.00619 0.01739 0.07342 0.09081 3.16947 A29 3.15344 -0.00026 -0.00086 -0.00339 -0.00426 3.14919 A30 3.11621 -0.00020 0.00167 -0.00704 -0.00537 3.11084 A31 3.14660 -0.00024 0.00031 -0.00507 -0.00477 3.14183 A32 3.12132 -0.00008 0.00254 -0.00656 -0.00403 3.11730 D1 2.01411 0.00026 -0.00364 0.01823 0.01453 2.02864 D2 -2.21898 -0.00015 -0.00973 0.03203 0.02226 -2.19672 D3 -0.10398 0.00040 0.00587 -0.00015 0.00565 -0.09833 D4 0.46541 -0.00003 -0.00352 0.01447 0.01086 0.47627 D5 2.51551 -0.00044 -0.00960 0.02827 0.01859 2.53410 D6 -1.65267 0.00011 0.00600 -0.00391 0.00198 -1.65069 D7 -1.12395 0.00017 -0.00296 0.01559 0.01269 -1.11126 D8 0.92614 -0.00024 -0.00904 0.02940 0.02042 0.94657 D9 3.04115 0.00031 0.00656 -0.00279 0.00381 3.04496 D10 -2.70356 0.00003 -0.00231 0.01360 0.01129 -2.69227 D11 -0.65347 -0.00038 -0.00839 0.02740 0.01902 -0.63445 D12 1.46154 0.00017 0.00721 -0.00478 0.00241 1.46395 D13 -0.02012 0.00024 -0.00018 0.00360 0.00344 -0.01668 D14 -2.00948 -0.00130 0.01515 -0.04715 -0.03201 -2.04148 D15 2.12234 0.00034 -0.01118 0.02192 0.01080 2.13313 D16 1.99628 0.00127 -0.01121 0.03313 0.02196 2.01824 D17 0.00692 -0.00027 0.00412 -0.01762 -0.01349 -0.00657 D18 -2.14445 0.00137 -0.02221 0.05145 0.02932 -2.11513 D19 -2.15307 -0.00004 0.00763 -0.01417 -0.00652 -2.15959 D20 2.14076 -0.00158 0.02296 -0.06493 -0.04197 2.09879 D21 -0.01061 0.00006 -0.00337 0.00414 0.00084 -0.00978 D22 -2.03483 0.00002 0.00345 -0.01420 -0.01069 -2.04552 D23 2.22716 -0.00033 0.01496 -0.05168 -0.03671 2.19046 D24 0.09364 -0.00037 -0.00873 0.00377 -0.00490 0.08874 D25 -0.48711 0.00041 0.00353 -0.01005 -0.00669 -0.49380 D26 -2.50830 0.00006 0.01504 -0.04752 -0.03271 -2.54101 D27 1.64136 0.00001 -0.00865 0.00792 -0.00090 1.64045 D28 1.10345 0.00006 0.00253 -0.01179 -0.00914 1.09431 D29 -0.91774 -0.00029 0.01405 -0.04926 -0.03516 -0.95290 D30 -3.05127 -0.00034 -0.00964 0.00618 -0.00335 -3.05462 D31 2.68330 0.00029 0.00202 -0.00961 -0.00761 2.67570 D32 0.66211 -0.00006 0.01354 -0.04708 -0.03362 0.62849 D33 -1.47142 -0.00010 -0.01015 0.00836 -0.00182 -1.47323 Item Value Threshold Converged? Maximum Force 0.006187 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.171837 0.001800 NO RMS Displacement 0.048831 0.001200 NO Predicted change in Energy=-1.220120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.056290 0.127144 0.024358 2 6 0 0.029927 0.126055 2.081586 3 6 0 2.114296 0.135657 0.089631 4 6 0 0.086757 0.095658 -2.034942 5 6 0 -2.003020 0.082179 0.015771 6 8 0 3.285698 0.169072 0.153835 7 8 0 0.104135 0.093416 -3.209253 8 8 0 -3.176820 0.088983 0.032942 9 8 0 0.021576 0.126656 3.255006 10 15 0 0.013384 2.565253 -0.054666 11 15 0 0.090065 -2.315277 -0.027375 12 17 0 1.785004 3.612066 -0.941604 13 17 0 -1.609970 3.498882 -1.279595 14 17 0 -0.221474 3.760788 1.822852 15 17 0 1.880691 -3.307340 -0.933592 16 17 0 -1.518777 -3.286337 -1.236626 17 17 0 -0.088542 -3.492496 1.860304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057398 0.000000 3 C 2.059058 2.883153 0.000000 4 C 2.059765 4.117032 2.937060 0.000000 5 C 2.059820 2.898689 4.118326 2.927930 0.000000 6 O 3.232275 3.783929 1.173636 3.876772 5.291234 7 O 3.234141 5.291461 3.863311 1.174442 3.852403 8 O 3.233348 3.805463 5.291626 3.863564 1.173945 9 O 3.230835 1.173450 3.794622 5.290440 3.820159 10 P 2.439767 3.242459 3.215213 3.166351 3.199454 11 P 2.443202 3.226676 3.180924 3.137346 3.182870 12 Cl 4.008268 4.936825 3.641057 4.055189 5.265529 13 Cl 3.980620 5.036146 5.201559 3.877031 3.675095 14 Cl 4.063878 3.652592 4.647736 5.330175 4.468962 15 Cl 4.005220 4.929993 3.599415 4.001445 5.241502 16 Cl 3.965195 5.005341 5.164129 3.827916 3.626278 17 Cl 4.061215 3.627245 4.599051 5.298917 4.454866 6 7 8 9 10 6 O 0.000000 7 O 4.630166 0.000000 8 O 6.464146 4.612648 0.000000 9 O 4.502616 6.464872 4.540138 0.000000 10 P 4.061183 4.008695 4.039430 4.111053 0.000000 11 P 4.051777 3.990782 4.056678 4.091669 4.881209 12 Cl 3.912324 4.510926 6.162917 5.733175 2.240784 13 Cl 6.091792 4.273048 3.975574 5.881875 2.237719 14 Cl 5.290208 6.235201 5.041826 3.913701 2.238200 15 Cl 3.904098 4.460934 6.168275 5.726516 6.224685 16 Cl 6.079163 4.236488 3.969093 5.847732 6.163251 17 Cl 5.263517 6.212592 5.069882 3.880151 6.354040 11 12 13 14 15 11 P 0.000000 12 Cl 6.232337 0.000000 13 Cl 6.185678 3.413633 0.000000 14 Cl 6.359164 3.419107 3.409061 0.000000 15 Cl 2.238697 6.920072 7.656964 7.872453 0.000000 16 Cl 2.234641 7.654409 6.785968 7.791366 3.413013 17 Cl 2.231833 7.863565 7.813647 7.254599 3.423159 16 17 16 Cl 0.000000 17 Cl 3.417463 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 -0.001033 -0.061810 -0.023419 2 6 0 0.008782 -1.864815 -1.014359 3 6 0 0.024546 -1.087286 1.761929 4 6 0 0.021780 1.741472 0.971713 5 6 0 0.010064 0.914682 -1.837033 6 8 0 0.010662 -1.695185 2.765766 7 8 0 0.019078 2.769605 1.539383 8 8 0 -0.015941 1.451428 -2.880764 9 8 0 0.013269 -2.896387 -1.573665 10 15 0 -2.439846 -0.000312 0.006124 11 15 0 2.441358 -0.003576 0.000431 12 17 0 -3.461359 -0.062932 1.999539 13 17 0 -3.405456 1.833134 -0.838541 14 17 0 -3.630706 -1.560632 -1.069419 15 17 0 3.458652 -0.034358 1.994404 16 17 0 3.380470 1.831410 -0.862422 17 17 0 3.623878 -1.571662 -1.059678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992839 0.1338939 0.1337899 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 997.1076437364 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.575706688 A.U. after 21 cycles Convg = 0.3778D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12257. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000796648 -0.008283526 0.000273459 2 6 -0.000118165 0.001941493 0.002540972 3 6 0.002231985 0.004667390 -0.000120476 4 6 0.000193492 0.003006602 -0.002467227 5 6 -0.002393658 0.004441925 0.000118409 6 8 -0.001844634 -0.001722831 -0.000213805 7 8 0.000003424 -0.001002674 0.002233885 8 8 0.002126365 -0.001785119 -0.000103508 9 8 -0.000051713 -0.000477604 -0.001980662 10 15 0.000192305 -0.000234765 0.000004853 11 15 -0.000041292 0.001792766 -0.000548572 12 17 0.000003108 0.000143026 -0.000075493 13 17 -0.000538019 0.000522391 -0.000688718 14 17 0.000108271 0.000103584 0.000595131 15 17 0.000205879 -0.000604944 -0.000001987 16 17 -0.000885558 -0.001424989 -0.000700051 17 17 0.000011562 -0.001082727 0.001133790 ------------------------------------------------------------------- Cartesian Forces: Max 0.008283526 RMS 0.001891621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004369342 RMS 0.001358334 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -9.19D-04 DEPred=-1.22D-03 R= 7.53D-01 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.3916D+00 5.7500D-01 Trust test= 7.53D-01 RLast= 1.92D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.02196 0.03051 0.03253 Eigenvalues --- 0.03588 0.04444 0.04452 0.04454 0.04454 Eigenvalues --- 0.04454 0.04462 0.05254 0.06411 0.06420 Eigenvalues --- 0.08810 0.09466 0.10126 0.10242 0.11060 Eigenvalues --- 0.11419 0.11493 0.11647 0.12718 0.13007 Eigenvalues --- 0.13695 0.13700 0.13711 0.14440 0.15477 Eigenvalues --- 0.17495 0.18562 0.21636 0.24905 0.24952 Eigenvalues --- 0.24992 0.24994 0.24998 0.25256 0.25894 Eigenvalues --- 0.31334 1.09365 1.09371 1.09374 1.10896 RFO step: Lambda=-6.09340220D-04 EMin= 2.30017856D-03 Quartic linear search produced a step of -0.18217. Iteration 1 RMS(Cart)= 0.01825890 RMS(Int)= 0.00018997 Iteration 2 RMS(Cart)= 0.00021901 RMS(Int)= 0.00002383 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88792 0.00056 0.00085 0.00268 0.00353 3.89145 R2 3.89106 0.00039 0.00042 0.00225 0.00267 3.89373 R3 3.89239 0.00021 0.00014 0.00165 0.00179 3.89418 R4 3.89250 0.00021 0.00052 0.00069 0.00121 3.89371 R5 4.61049 0.00054 -0.00458 0.01635 0.01176 4.62225 R6 4.61698 0.00131 -0.00018 0.01064 0.01046 4.62744 R7 2.21750 -0.00198 0.00052 -0.00249 -0.00197 2.21553 R8 2.21785 -0.00190 0.00052 -0.00246 -0.00194 2.21591 R9 2.21937 -0.00223 0.00057 -0.00284 -0.00226 2.21711 R10 2.21844 -0.00214 0.00051 -0.00264 -0.00213 2.21630 R11 4.23447 0.00010 -0.00043 0.00068 0.00025 4.23471 R12 4.22868 0.00099 -0.00443 0.01565 0.01122 4.23990 R13 4.22958 0.00054 -0.00262 0.00855 0.00593 4.23552 R14 4.23052 0.00043 -0.00237 0.00684 0.00447 4.23499 R15 4.22286 0.00164 -0.00690 0.02575 0.01885 4.24171 R16 4.21755 0.00153 -0.00375 0.01760 0.01385 4.23141 A1 1.55191 0.00029 -0.00063 0.00358 0.00289 1.55480 A2 1.56214 0.00000 0.00052 -0.00105 -0.00057 1.56157 A3 1.60349 -0.00262 0.00101 -0.00901 -0.00799 1.59550 A4 1.59162 0.00202 0.00342 -0.00196 0.00146 1.59308 A5 1.58777 -0.00020 0.00032 -0.00288 -0.00265 1.58512 A6 1.58527 -0.00337 -0.00144 -0.00512 -0.00656 1.57870 A7 1.56178 0.00437 -0.00170 0.01684 0.01514 1.57693 A8 1.58108 0.00011 -0.00022 0.00091 0.00061 1.58170 A9 1.55395 -0.00248 -0.00089 -0.00492 -0.00580 1.54815 A10 1.53413 0.00309 -0.00355 0.01590 0.01235 1.54648 A11 1.57489 -0.00372 0.00162 -0.01467 -0.01305 1.56185 A12 1.56271 0.00270 0.00165 0.00252 0.00418 1.56689 A13 2.05529 0.00025 0.00042 -0.00066 -0.00024 2.05505 A14 2.03468 0.00046 -0.00001 0.00119 0.00118 2.03587 A15 2.10419 -0.00066 0.00067 -0.00244 -0.00176 2.10243 A16 1.73349 -0.00051 -0.00124 0.00129 0.00005 1.73354 A17 1.73702 0.00012 -0.00178 0.00400 0.00222 1.73924 A18 1.73170 0.00034 0.00162 -0.00284 -0.00122 1.73048 A19 2.05176 0.00062 -0.00005 0.00289 0.00282 2.05457 A20 2.02185 0.00180 -0.00226 0.01223 0.00997 2.03182 A21 2.10399 0.00019 0.00173 -0.00290 -0.00116 2.10283 A22 1.73578 -0.00139 -0.00206 0.00173 -0.00036 1.73542 A23 1.74431 -0.00077 -0.00178 -0.00136 -0.00314 1.74117 A24 1.74251 -0.00111 0.00433 -0.01508 -0.01072 1.73179 A25 3.14064 0.00105 -0.00175 0.03359 0.03184 3.17248 A26 3.11776 0.00370 0.01196 0.03154 0.04350 3.16126 A27 3.15497 -0.00224 -0.01431 0.01121 -0.00310 3.15187 A28 3.16947 -0.00393 -0.01654 -0.01457 -0.03111 3.13835 A29 3.14919 -0.00012 0.00078 -0.00346 -0.00268 3.14651 A30 3.11084 0.00023 0.00098 0.00215 0.00313 3.11397 A31 3.14183 0.00004 0.00087 -0.00093 -0.00006 3.14177 A32 3.11730 0.00010 0.00073 0.00110 0.00183 3.11913 D1 2.02864 0.00003 -0.00265 0.00989 0.00722 2.03586 D2 -2.19672 -0.00009 -0.00405 0.01218 0.00809 -2.18862 D3 -0.09833 0.00025 -0.00103 0.00687 0.00581 -0.09251 D4 0.47627 -0.00012 -0.00198 0.00661 0.00460 0.48087 D5 2.53410 -0.00023 -0.00339 0.00889 0.00548 2.53957 D6 -1.65069 0.00010 -0.00036 0.00358 0.00319 -1.64750 D7 -1.11126 0.00006 -0.00231 0.00947 0.00718 -1.10408 D8 0.94657 -0.00005 -0.00372 0.01175 0.00806 0.95463 D9 3.04496 0.00028 -0.00069 0.00645 0.00578 3.05074 D10 -2.69227 -0.00010 -0.00206 0.00833 0.00629 -2.68598 D11 -0.63445 -0.00022 -0.00346 0.01061 0.00717 -0.62728 D12 1.46395 0.00012 -0.00044 0.00531 0.00489 1.46884 D13 -0.01668 0.00008 -0.00063 0.00477 0.00415 -0.01252 D14 -2.04148 -0.00019 0.00583 -0.01439 -0.00856 -2.05005 D15 2.13313 0.00003 -0.00197 0.00518 0.00323 2.13636 D16 2.01824 0.00022 -0.00400 0.01194 0.00794 2.02618 D17 -0.00657 -0.00005 0.00246 -0.00723 -0.00477 -0.01134 D18 -2.11513 0.00018 -0.00534 0.01234 0.00701 -2.10812 D19 -2.15959 0.00002 0.00119 -0.00037 0.00082 -2.15877 D20 2.09879 -0.00025 0.00765 -0.01954 -0.01190 2.08689 D21 -0.00978 -0.00003 -0.00015 0.00003 -0.00011 -0.00989 D22 -2.04552 0.00006 0.00195 -0.00483 -0.00291 -2.04843 D23 2.19046 -0.00001 0.00669 -0.01983 -0.01318 2.17728 D24 0.08874 -0.00029 0.00089 -0.00682 -0.00596 0.08278 D25 -0.49380 0.00042 0.00122 -0.00088 0.00030 -0.49350 D26 -2.54101 0.00035 0.00596 -0.01588 -0.00996 -2.55098 D27 1.64045 0.00008 0.00016 -0.00287 -0.00274 1.63771 D28 1.09431 0.00003 0.00167 -0.00454 -0.00283 1.09148 D29 -0.95290 -0.00004 0.00640 -0.01953 -0.01310 -0.96600 D30 -3.05462 -0.00031 0.00061 -0.00652 -0.00588 -3.06050 D31 2.67570 0.00002 0.00139 -0.00385 -0.00243 2.67327 D32 0.62849 -0.00005 0.00613 -0.01885 -0.01269 0.61579 D33 -1.47323 -0.00033 0.00033 -0.00584 -0.00547 -1.47871 Item Value Threshold Converged? Maximum Force 0.004369 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.054931 0.001800 NO RMS Displacement 0.018246 0.001200 NO Predicted change in Energy=-3.556402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.063957 0.126082 0.018784 2 6 0 0.031865 0.135822 2.077776 3 6 0 2.123177 0.156821 0.083702 4 6 0 0.099584 0.112179 -2.041572 5 6 0 -1.996285 0.099010 0.005805 6 8 0 3.294143 0.151750 0.145554 7 8 0 0.119917 0.116319 -3.214633 8 8 0 -3.168872 0.079596 0.018600 9 8 0 0.018642 0.105252 3.249711 10 15 0 0.010410 2.570402 -0.054045 11 15 0 0.086829 -2.322175 -0.023849 12 17 0 1.773889 3.626404 -0.946622 13 17 0 -1.626923 3.505231 -1.270285 14 17 0 -0.223906 3.758478 1.832003 15 17 0 1.872166 -3.332358 -0.926320 16 17 0 -1.537708 -3.315405 -1.212405 17 17 0 -0.091663 -3.493048 1.876427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059265 0.000000 3 C 2.060472 2.889699 0.000000 4 C 2.060710 4.119972 2.934912 0.000000 5 C 2.060461 2.899622 4.120603 2.929947 0.000000 6 O 3.232775 3.791595 1.172610 3.871731 5.292536 7 O 3.233915 5.293177 3.859236 1.173244 3.853547 8 O 3.233163 3.806321 5.293012 3.863699 1.172817 9 O 3.231312 1.172408 3.802018 5.291906 3.818755 10 P 2.445992 3.236094 3.210628 3.162448 3.184052 11 P 2.448734 3.234439 3.209937 3.161874 3.194116 12 Cl 4.013494 4.936172 3.636149 4.043760 5.250128 13 Cl 3.992421 5.031303 5.206571 3.884393 3.656115 14 Cl 4.070004 3.639980 4.640828 5.329608 4.457357 15 Cl 4.015426 4.943640 3.641088 4.031213 5.254337 16 Cl 3.990613 5.019942 5.209446 3.888005 3.654115 17 Cl 4.071014 3.636550 4.630434 5.327753 4.475454 6 7 8 9 10 6 O 0.000000 7 O 4.622535 0.000000 8 O 6.464664 4.612078 0.000000 9 O 4.512965 6.465146 4.538830 0.000000 10 P 4.083213 4.002977 4.039458 4.122115 0.000000 11 P 4.054117 4.016024 4.045972 4.075935 4.893267 12 Cl 3.946802 4.494462 6.159739 5.752270 2.240914 13 Cl 6.121056 4.279797 3.971625 5.890509 2.243658 14 Cl 5.313122 6.233142 5.049300 3.926166 2.241340 15 Cl 3.912792 4.494456 6.160062 5.717687 6.250566 16 Cl 6.100165 4.305040 3.962587 5.833832 6.195256 17 Cl 5.267272 6.244292 5.067990 3.853030 6.364163 11 12 13 14 15 11 P 0.000000 12 Cl 6.251662 0.000000 13 Cl 6.200743 3.418328 0.000000 14 Cl 6.365146 3.424820 3.414203 0.000000 15 Cl 2.241061 6.959486 7.688600 7.891883 0.000000 16 Cl 2.244614 7.695846 6.821466 7.812446 3.421897 17 Cl 2.239163 7.882670 7.825263 7.252868 3.426052 16 17 16 Cl 0.000000 17 Cl 3.415185 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 -0.001884 -0.054106 -0.027609 2 6 0 0.002685 -1.511165 -1.482783 3 6 0 0.001119 -1.533268 1.406830 4 6 0 -0.002243 1.401542 1.431026 5 6 0 -0.008195 1.388393 -1.498885 6 8 0 0.025553 -2.391933 2.205023 7 8 0 -0.014501 2.230082 2.261613 8 8 0 -0.007637 2.194958 -2.350327 9 8 0 0.041475 -2.343406 -2.307653 10 15 0 -2.447211 -0.004660 0.000711 11 15 0 2.446052 0.000794 0.002320 12 17 0 -3.480984 -0.607104 1.895459 13 17 0 -3.417105 1.992398 -0.323431 14 17 0 -3.625306 -1.216180 -1.471674 15 17 0 3.478424 -0.575834 1.906017 16 17 0 3.404323 2.000707 -0.344611 17 17 0 3.627542 -1.221056 -1.455424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2988913 0.1331284 0.1331094 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.7791906002 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.575932998 A.U. after 17 cycles Convg = 0.5254D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000248067 0.002007022 0.000449865 2 6 0.000038343 -0.002252964 0.000209699 3 6 -0.000094861 -0.001754377 -0.000210948 4 6 0.000122123 0.000386724 0.000191651 5 6 0.000003522 -0.000954366 -0.000068660 6 8 0.000056629 0.000934298 -0.000106378 7 8 0.000043472 -0.000329236 -0.000050910 8 8 0.000038396 0.000324198 -0.000025387 9 8 -0.000043382 0.001335105 -0.000108675 10 15 -0.000352446 -0.000103426 -0.000174906 11 15 -0.000686946 0.000791490 -0.000387906 12 17 -0.000131679 0.000134007 0.000049142 13 17 0.000418637 -0.000075350 0.000025159 14 17 0.000228470 -0.000255931 -0.000079278 15 17 -0.000274956 -0.000160071 0.000093927 16 17 0.000643453 0.000019585 0.000092555 17 17 0.000239293 -0.000046708 0.000101049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252964 RMS 0.000609169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002952104 RMS 0.000501064 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.26D-04 DEPred=-3.56D-04 R= 6.36D-01 SS= 1.41D+00 RLast= 8.65D-02 DXNew= 2.3916D+00 2.5957D-01 Trust test= 6.36D-01 RLast= 8.65D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.02318 0.03058 0.03183 Eigenvalues --- 0.03546 0.04449 0.04450 0.04454 0.04454 Eigenvalues --- 0.04455 0.04470 0.06359 0.06420 0.07259 Eigenvalues --- 0.08943 0.09358 0.10143 0.10370 0.11157 Eigenvalues --- 0.11420 0.11583 0.11806 0.12708 0.13009 Eigenvalues --- 0.13698 0.13701 0.13717 0.14468 0.15421 Eigenvalues --- 0.17104 0.18134 0.21624 0.24559 0.24971 Eigenvalues --- 0.24991 0.25000 0.25039 0.25252 0.25909 Eigenvalues --- 0.32191 1.09259 1.09371 1.09382 1.09717 RFO step: Lambda=-1.07863793D-04 EMin= 2.30010372D-03 Quartic linear search produced a step of -0.26527. Iteration 1 RMS(Cart)= 0.00996713 RMS(Int)= 0.00014811 Iteration 2 RMS(Cart)= 0.00014480 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89145 0.00010 -0.00094 0.00318 0.00224 3.89369 R2 3.89373 -0.00006 -0.00071 0.00170 0.00099 3.89472 R3 3.89418 -0.00014 -0.00047 0.00074 0.00026 3.89444 R4 3.89371 -0.00003 -0.00032 0.00108 0.00076 3.89447 R5 4.62225 -0.00030 -0.00312 0.00274 -0.00038 4.62188 R6 4.62744 -0.00060 -0.00277 0.00118 -0.00159 4.62584 R7 2.21553 -0.00014 0.00052 -0.00069 -0.00017 2.21536 R8 2.21591 0.00005 0.00051 -0.00057 -0.00006 2.21585 R9 2.21711 0.00005 0.00060 -0.00071 -0.00011 2.21700 R10 2.21630 -0.00004 0.00057 -0.00074 -0.00017 2.21613 R11 4.23471 -0.00006 -0.00007 -0.00012 -0.00018 4.23453 R12 4.23990 -0.00035 -0.00298 0.00205 -0.00093 4.23897 R13 4.23552 -0.00023 -0.00157 0.00097 -0.00060 4.23491 R14 4.23499 -0.00018 -0.00119 0.00045 -0.00073 4.23426 R15 4.24171 -0.00052 -0.00500 0.00374 -0.00126 4.24045 R16 4.23141 0.00009 -0.00367 0.00608 0.00240 4.23381 A1 1.55480 0.00018 -0.00077 0.00254 0.00178 1.55658 A2 1.56157 0.00006 0.00015 0.00086 0.00103 1.56260 A3 1.59550 0.00027 0.00212 -0.00212 0.00000 1.59550 A4 1.59308 -0.00035 -0.00039 0.00098 0.00059 1.59367 A5 1.58512 -0.00026 0.00070 -0.00337 -0.00264 1.58248 A6 1.57870 0.00044 0.00174 -0.00227 -0.00053 1.57818 A7 1.57693 -0.00068 -0.00402 0.00380 -0.00022 1.57671 A8 1.58170 0.00002 -0.00016 -0.00003 -0.00017 1.58152 A9 1.54815 0.00030 0.00154 -0.00197 -0.00043 1.54772 A10 1.54648 -0.00022 -0.00328 0.00312 -0.00015 1.54633 A11 1.56185 0.00098 0.00346 -0.00200 0.00146 1.56330 A12 1.56689 -0.00075 -0.00111 0.00029 -0.00083 1.56606 A13 2.05505 0.00050 0.00006 0.00084 0.00090 2.05595 A14 2.03587 0.00023 -0.00031 0.00174 0.00142 2.03729 A15 2.10243 -0.00056 0.00047 -0.00173 -0.00126 2.10117 A16 1.73354 -0.00045 -0.00001 -0.00205 -0.00207 1.73147 A17 1.73924 -0.00002 -0.00059 -0.00084 -0.00143 1.73782 A18 1.73048 0.00026 0.00032 0.00184 0.00216 1.73264 A19 2.05457 0.00055 -0.00075 0.00150 0.00076 2.05533 A20 2.03182 0.00053 -0.00265 0.00589 0.00324 2.03507 A21 2.10283 -0.00023 0.00031 -0.00053 -0.00023 2.10260 A22 1.73542 -0.00071 0.00010 -0.00286 -0.00274 1.73267 A23 1.74117 -0.00028 0.00083 -0.00406 -0.00323 1.73793 A24 1.73179 -0.00009 0.00284 -0.00156 0.00127 1.73306 A25 3.17248 -0.00295 -0.00845 -0.02644 -0.03489 3.13760 A26 3.16126 -0.00207 -0.01154 -0.00805 -0.01959 3.14166 A27 3.15187 -0.00073 0.00082 -0.01198 -0.01116 3.14071 A28 3.13835 0.00072 0.00825 -0.00471 0.00355 3.14190 A29 3.14651 -0.00003 0.00071 -0.00136 -0.00065 3.14585 A30 3.11397 0.00016 -0.00083 0.00450 0.00367 3.11764 A31 3.14177 0.00007 0.00002 0.00138 0.00140 3.14317 A32 3.11913 0.00004 -0.00049 0.00215 0.00167 3.12080 D1 2.03586 -0.00002 -0.00191 0.00281 0.00090 2.03676 D2 -2.18862 -0.00004 -0.00215 0.00212 -0.00003 -2.18865 D3 -0.09251 0.00006 -0.00154 0.00493 0.00340 -0.08911 D4 0.48087 -0.00021 -0.00122 0.00035 -0.00086 0.48000 D5 2.53957 -0.00022 -0.00145 -0.00035 -0.00180 2.53778 D6 -1.64750 -0.00013 -0.00085 0.00247 0.00163 -1.64587 D7 -1.10408 0.00006 -0.00190 0.00368 0.00176 -1.10231 D8 0.95463 0.00004 -0.00214 0.00298 0.00083 0.95546 D9 3.05074 0.00013 -0.00153 0.00580 0.00426 3.05500 D10 -2.68598 0.00007 -0.00167 0.00364 0.00197 -2.68401 D11 -0.62728 0.00005 -0.00190 0.00295 0.00104 -0.62624 D12 1.46884 0.00014 -0.00130 0.00576 0.00446 1.47330 D13 -0.01252 -0.00002 -0.00110 0.00253 0.00143 -0.01110 D14 -2.05005 0.00006 0.00227 -0.00007 0.00221 -2.04784 D15 2.13636 -0.00021 -0.00086 -0.00226 -0.00312 2.13324 D16 2.02618 -0.00002 -0.00211 0.00229 0.00018 2.02636 D17 -0.01134 0.00005 0.00127 -0.00031 0.00096 -0.01038 D18 -2.10812 -0.00022 -0.00186 -0.00250 -0.00436 -2.11248 D19 -2.15877 0.00017 -0.00022 0.00431 0.00409 -2.15468 D20 2.08689 0.00024 0.00316 0.00171 0.00487 2.09177 D21 -0.00989 -0.00003 0.00003 -0.00048 -0.00045 -0.01034 D22 -2.04843 0.00001 0.00077 -0.00026 0.00052 -2.04791 D23 2.17728 0.00008 0.00350 -0.00254 0.00096 2.17824 D24 0.08278 -0.00009 0.00158 -0.00544 -0.00386 0.07892 D25 -0.49350 0.00016 -0.00008 0.00237 0.00230 -0.49120 D26 -2.55098 0.00024 0.00264 0.00008 0.00274 -2.54824 D27 1.63771 0.00007 0.00073 -0.00282 -0.00208 1.63563 D28 1.09148 -0.00008 0.00075 -0.00107 -0.00033 1.09114 D29 -0.96600 0.00000 0.00348 -0.00336 0.00011 -0.96590 D30 -3.06050 -0.00017 0.00156 -0.00626 -0.00471 -3.06521 D31 2.67327 -0.00004 0.00064 -0.00112 -0.00049 2.67278 D32 0.61579 0.00004 0.00337 -0.00341 -0.00005 0.61575 D33 -1.47871 -0.00013 0.00145 -0.00631 -0.00486 -1.48357 Item Value Threshold Converged? Maximum Force 0.002952 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.064468 0.001800 NO RMS Displacement 0.009966 0.001200 NO Predicted change in Energy=-8.905547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.062109 0.123134 0.019905 2 6 0 0.029472 0.130446 2.080085 3 6 0 2.121970 0.152446 0.081737 4 6 0 0.100011 0.112581 -2.040569 5 6 0 -1.998508 0.095351 0.004252 6 8 0 3.293061 0.169468 0.138297 7 8 0 0.123029 0.105550 -3.213507 8 8 0 -3.171088 0.079668 0.014042 9 8 0 0.014590 0.139367 3.252274 10 15 0 0.011358 2.567401 -0.049993 11 15 0 0.083872 -2.324209 -0.027062 12 17 0 1.774529 3.624146 -0.942061 13 17 0 -1.623109 3.508242 -1.264542 14 17 0 -0.215643 3.751064 1.839341 15 17 0 1.868432 -3.334954 -0.929479 16 17 0 -1.536513 -3.320779 -1.217232 17 17 0 -0.088350 -3.498562 1.873144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060452 0.000000 3 C 2.060998 2.893515 0.000000 4 C 2.060850 4.121297 2.931568 0.000000 5 C 2.060864 2.902244 4.121603 2.930081 0.000000 6 O 3.233453 3.797773 1.172579 3.866040 5.293786 7 O 3.234034 5.294478 3.854426 1.173185 3.854218 8 O 3.233494 3.809815 5.293991 3.862978 1.172725 9 O 3.232759 1.172317 3.807037 5.293600 3.821538 10 P 2.445793 3.236713 3.209991 3.161708 3.186462 11 P 2.447891 3.235485 3.209283 3.161079 3.192423 12 Cl 4.014330 4.938069 3.636148 4.042501 5.252020 13 Cl 3.993585 5.032600 5.205714 3.886113 3.660408 14 Cl 4.068092 3.636882 4.637204 5.328405 4.462107 15 Cl 4.015284 4.944517 3.639890 4.030798 5.252816 16 Cl 3.993324 5.023501 5.209137 3.891537 3.657240 17 Cl 4.071095 3.636813 4.628662 5.328507 4.478579 6 7 8 9 10 6 O 0.000000 7 O 4.613869 0.000000 8 O 6.465966 4.611827 0.000000 9 O 4.521739 6.466779 4.542934 0.000000 10 P 4.068797 4.010112 4.039911 4.098820 0.000000 11 P 4.067513 4.007330 4.046613 4.102201 4.892202 12 Cl 3.925291 4.501937 6.159268 5.730054 2.240818 13 Cl 6.106071 4.292525 3.973177 5.867964 2.243166 14 Cl 5.294562 6.239851 5.054257 3.885066 2.241020 15 Cl 3.930736 4.483335 6.160084 5.744101 6.249801 16 Cl 6.110979 4.298712 3.968741 5.861315 6.199114 17 Cl 5.281863 6.237654 5.075752 3.891931 6.364300 11 12 13 14 15 11 P 0.000000 12 Cl 6.251277 0.000000 13 Cl 6.201825 3.414876 0.000000 14 Cl 6.362556 3.422440 3.416726 0.000000 15 Cl 2.240672 6.959745 7.689763 7.888053 0.000000 16 Cl 2.243949 7.698747 6.829734 7.816540 3.417112 17 Cl 2.240435 7.882174 7.829167 7.250822 3.422054 16 17 16 Cl 0.000000 17 Cl 3.417485 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 0.000411 0.060771 0.001872 2 6 0 -0.000935 2.059240 -0.499708 3 6 0 -0.001271 0.590852 1.993536 4 6 0 -0.001560 -1.936808 0.508603 5 6 0 0.003428 -0.424509 -2.001039 6 8 0 -0.001965 0.913063 3.120976 7 8 0 -0.003727 -3.073622 0.798451 8 8 0 0.005188 -0.682448 -3.145044 9 8 0 0.003003 3.197194 -0.781440 10 15 0 2.445449 0.000021 0.001421 11 15 0 -2.446752 0.001106 0.000718 12 17 0 3.479734 -0.458356 1.935694 13 17 0 3.415940 -1.547897 -1.300076 14 17 0 3.623968 1.796917 -0.634527 15 17 0 -3.479980 -0.478437 1.930250 16 17 0 -3.413756 -1.534827 -1.318797 17 17 0 -3.626829 1.802867 -0.616227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2989527 0.1331081 0.1330493 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.6762995556 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.576017943 A.U. after 21 cycles Convg = 0.4129D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12248. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000169742 -0.000519060 0.000352088 2 6 -0.000041412 0.000451648 -0.000126453 3 6 -0.000258783 0.000036476 -0.000189310 4 6 0.000082034 0.000108841 0.000440254 5 6 0.000284065 -0.000094652 -0.000051237 6 8 0.000025802 -0.000007665 -0.000045306 7 8 0.000023001 -0.000011030 -0.000176312 8 8 -0.000116320 0.000016379 -0.000013812 9 8 0.000011751 -0.000212122 -0.000111025 10 15 -0.000174461 -0.000126344 -0.000009379 11 15 -0.000477116 0.000376069 -0.000207556 12 17 -0.000036757 0.000080597 -0.000000481 13 17 0.000274508 -0.000090621 0.000068594 14 17 0.000099027 -0.000145150 -0.000060240 15 17 -0.000072227 -0.000078908 -0.000005778 16 17 0.000445873 0.000084132 0.000137595 17 17 0.000100757 0.000131411 -0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519060 RMS 0.000198605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000511187 RMS 0.000172593 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.49D-05 DEPred=-8.91D-05 R= 9.54D-01 SS= 1.41D+00 RLast= 4.54D-02 DXNew= 2.3916D+00 1.3612D-01 Trust test= 9.54D-01 RLast= 4.54D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00232 0.02423 0.03051 0.03108 Eigenvalues --- 0.03528 0.04396 0.04453 0.04454 0.04454 Eigenvalues --- 0.04460 0.04500 0.06070 0.06418 0.08589 Eigenvalues --- 0.09112 0.09627 0.10178 0.10289 0.11185 Eigenvalues --- 0.11423 0.11613 0.11769 0.12743 0.13010 Eigenvalues --- 0.13698 0.13700 0.13707 0.14560 0.15509 Eigenvalues --- 0.17460 0.18001 0.21648 0.23330 0.24966 Eigenvalues --- 0.24993 0.24999 0.25103 0.25191 0.25661 Eigenvalues --- 0.32086 1.09301 1.09371 1.09414 1.09839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.30024155D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96760 0.03240 Iteration 1 RMS(Cart)= 0.00450470 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89369 -0.00024 -0.00007 -0.00123 -0.00130 3.89239 R2 3.89472 -0.00024 -0.00003 -0.00141 -0.00145 3.89328 R3 3.89444 -0.00026 -0.00001 -0.00165 -0.00166 3.89278 R4 3.89447 -0.00017 -0.00002 -0.00095 -0.00098 3.89349 R5 4.62188 -0.00028 0.00001 -0.00233 -0.00232 4.61956 R6 4.62584 -0.00051 0.00005 -0.00485 -0.00479 4.62105 R7 2.21536 -0.00011 0.00001 -0.00012 -0.00011 2.21524 R8 2.21585 0.00002 0.00000 0.00001 0.00002 2.21587 R9 2.21700 0.00018 0.00000 0.00013 0.00013 2.21713 R10 2.21613 0.00012 0.00001 0.00007 0.00008 2.21621 R11 4.23453 0.00001 0.00001 0.00024 0.00025 4.23478 R12 4.23897 -0.00028 0.00003 -0.00182 -0.00179 4.23718 R13 4.23491 -0.00014 0.00002 -0.00077 -0.00075 4.23417 R14 4.23426 -0.00002 0.00002 0.00010 0.00012 4.23438 R15 4.24045 -0.00043 0.00004 -0.00300 -0.00296 4.23749 R16 4.23381 -0.00008 -0.00008 0.00026 0.00018 4.23399 A1 1.55658 0.00012 -0.00006 0.00173 0.00167 1.55825 A2 1.56260 0.00004 -0.00003 0.00107 0.00103 1.56363 A3 1.59550 -0.00035 0.00000 -0.00164 -0.00164 1.59386 A4 1.59367 0.00012 -0.00002 0.00021 0.00019 1.59386 A5 1.58248 -0.00017 0.00009 -0.00252 -0.00243 1.58005 A6 1.57818 -0.00021 0.00002 -0.00138 -0.00136 1.57682 A7 1.57671 -0.00010 0.00001 -0.00069 -0.00068 1.57602 A8 1.58152 0.00001 0.00001 -0.00028 -0.00027 1.58125 A9 1.54772 -0.00005 0.00001 -0.00011 -0.00010 1.54762 A10 1.54633 0.00029 0.00000 0.00155 0.00155 1.54788 A11 1.56330 0.00028 -0.00005 0.00154 0.00149 1.56480 A12 1.56606 0.00001 0.00003 0.00036 0.00039 1.56645 A13 2.05595 0.00025 -0.00003 0.00058 0.00055 2.05651 A14 2.03729 0.00007 -0.00005 0.00103 0.00099 2.03827 A15 2.10117 -0.00027 0.00004 -0.00128 -0.00124 2.09994 A16 1.73147 -0.00023 0.00007 -0.00125 -0.00118 1.73029 A17 1.73782 0.00002 0.00005 -0.00077 -0.00073 1.73709 A18 1.73264 0.00013 -0.00007 0.00161 0.00154 1.73418 A19 2.05533 0.00025 -0.00002 0.00004 0.00002 2.05535 A20 2.03507 0.00032 -0.00011 0.00241 0.00230 2.03737 A21 2.10260 -0.00037 0.00001 -0.00161 -0.00160 2.10100 A22 1.73267 -0.00038 0.00009 -0.00178 -0.00169 1.73099 A23 1.73793 0.00007 0.00010 -0.00083 -0.00073 1.73721 A24 1.73306 0.00005 -0.00004 0.00158 0.00154 1.73460 A25 3.13760 0.00047 0.00113 0.00378 0.00491 3.14251 A26 3.14166 0.00002 0.00063 -0.00299 -0.00236 3.13931 A27 3.14071 -0.00002 0.00036 -0.00232 -0.00196 3.13875 A28 3.14190 0.00004 -0.00011 0.00140 0.00128 3.14318 A29 3.14585 0.00001 0.00002 0.00005 0.00007 3.14593 A30 3.11764 0.00008 -0.00012 0.00217 0.00205 3.11969 A31 3.14317 0.00003 -0.00005 0.00084 0.00080 3.14397 A32 3.12080 0.00003 -0.00005 0.00073 0.00067 3.12147 D1 2.03676 0.00002 -0.00003 -0.00182 -0.00184 2.03492 D2 -2.18865 -0.00002 0.00000 -0.00219 -0.00219 -2.19084 D3 -0.08911 0.00000 -0.00011 0.00002 -0.00009 -0.08920 D4 0.48000 -0.00009 0.00003 -0.00350 -0.00347 0.47653 D5 2.53778 -0.00013 0.00006 -0.00388 -0.00382 2.53396 D6 -1.64587 -0.00012 -0.00005 -0.00166 -0.00171 -1.64759 D7 -1.10231 0.00007 -0.00006 -0.00101 -0.00107 -1.10338 D8 0.95546 0.00003 -0.00003 -0.00139 -0.00142 0.95404 D9 3.05500 0.00005 -0.00014 0.00083 0.00069 3.05569 D10 -2.68401 0.00007 -0.00006 -0.00070 -0.00076 -2.68477 D11 -0.62624 0.00003 -0.00003 -0.00108 -0.00111 -0.62735 D12 1.47330 0.00004 -0.00014 0.00114 0.00099 1.47429 D13 -0.01110 0.00001 -0.00005 0.00075 0.00070 -0.01040 D14 -2.04784 -0.00003 -0.00007 0.00061 0.00054 -2.04730 D15 2.13324 -0.00018 0.00010 -0.00327 -0.00317 2.13007 D16 2.02636 0.00005 -0.00001 0.00092 0.00092 2.02728 D17 -0.01038 0.00002 -0.00003 0.00078 0.00075 -0.00963 D18 -2.11248 -0.00014 0.00014 -0.00310 -0.00296 -2.11544 D19 -2.15468 0.00017 -0.00013 0.00379 0.00366 -2.15102 D20 2.09177 0.00013 -0.00016 0.00366 0.00350 2.09526 D21 -0.01034 -0.00002 0.00001 -0.00023 -0.00021 -0.01055 D22 -2.04791 -0.00002 -0.00002 0.00254 0.00253 -2.04538 D23 2.17824 0.00003 -0.00003 0.00295 0.00292 2.18115 D24 0.07892 -0.00002 0.00012 -0.00026 -0.00014 0.07878 D25 -0.49120 0.00010 -0.00007 0.00426 0.00418 -0.48702 D26 -2.54824 0.00015 -0.00009 0.00466 0.00457 -2.54367 D27 1.63563 0.00010 0.00007 0.00145 0.00152 1.63715 D28 1.09114 -0.00006 0.00001 0.00176 0.00177 1.09291 D29 -0.96590 -0.00002 0.00000 0.00217 0.00216 -0.96373 D30 -3.06521 -0.00006 0.00015 -0.00104 -0.00089 -3.06610 D31 2.67278 -0.00006 0.00002 0.00147 0.00149 2.67427 D32 0.61575 -0.00001 0.00000 0.00187 0.00187 0.61762 D33 -1.48357 -0.00006 0.00016 -0.00134 -0.00118 -1.48475 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.017589 0.001800 NO RMS Displacement 0.004508 0.001200 NO Predicted change in Energy=-9.227969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.059581 0.122584 0.019373 2 6 0 0.027888 0.131804 2.078870 3 6 0 2.118804 0.151981 0.076784 4 6 0 0.098056 0.113725 -2.040219 5 6 0 -2.000502 0.094252 0.002555 6 8 0 3.290061 0.171785 0.128989 7 8 0 0.122158 0.105363 -3.213196 8 8 0 -3.173148 0.079771 0.011076 9 8 0 0.013711 0.136050 3.251033 10 15 0 0.011872 2.565736 -0.048680 11 15 0 0.082947 -2.322242 -0.025723 12 17 0 1.777079 3.622211 -0.937365 13 17 0 -1.617949 3.511061 -1.264240 14 17 0 -0.212972 3.745735 1.842735 15 17 0 1.870038 -3.332585 -0.923729 16 17 0 -1.530843 -3.324598 -1.217045 17 17 0 -0.087560 -3.492276 1.877412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059762 0.000000 3 C 2.060233 2.894941 0.000000 4 C 2.059970 4.119726 2.926873 0.000000 5 C 2.060346 2.902905 4.120379 2.928694 0.000000 6 O 3.232714 3.800711 1.172587 3.859758 5.292641 7 O 3.233220 5.292972 3.848732 1.173255 3.853163 8 O 3.233023 3.811182 5.292852 3.861313 1.172766 9 O 3.232014 1.172256 3.808874 5.291971 3.822487 10 P 2.444564 3.232761 3.206418 3.160065 3.187555 11 P 2.445354 3.233371 3.205776 3.161069 3.190768 12 Cl 4.014042 4.933587 3.631498 4.042880 5.253576 13 Cl 3.992936 5.030361 5.200488 3.884419 3.664110 14 Cl 4.065237 3.629637 4.633662 5.325933 4.462606 15 Cl 4.013152 4.940760 3.633883 4.032805 5.251885 16 Cl 3.992648 5.023885 5.203894 3.892684 3.660128 17 Cl 4.067084 3.631511 4.625030 5.327807 4.476339 6 7 8 9 10 6 O 0.000000 7 O 4.605456 0.000000 8 O 6.464939 4.610382 0.000000 9 O 4.525804 6.465211 4.544948 0.000000 10 P 4.063138 4.009958 4.040785 4.097741 0.000000 11 P 4.065672 4.006843 4.046378 4.096965 4.888548 12 Cl 3.915567 4.504042 6.160614 5.727605 2.240950 13 Cl 6.097574 4.292456 3.977288 5.868619 2.242218 14 Cl 5.289734 6.239155 5.055384 3.881303 2.240626 15 Cl 3.924957 4.485112 6.160500 5.736376 6.245692 16 Cl 6.105540 4.299030 3.974315 5.858793 6.200087 17 Cl 5.281160 6.237089 5.075784 3.880958 6.357611 11 12 13 14 15 11 P 0.000000 12 Cl 6.248016 0.000000 13 Cl 6.201161 3.412538 0.000000 14 Cl 6.356025 3.421186 3.417941 0.000000 15 Cl 2.240737 6.955430 7.688789 7.880029 0.000000 16 Cl 2.242383 7.699268 6.836377 7.815922 3.413516 17 Cl 2.240530 7.875009 7.826799 7.239180 3.421124 16 17 16 Cl 0.000000 17 Cl 3.418603 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 -0.000028 0.058051 0.009411 2 6 0 0.000218 2.112337 -0.140692 3 6 0 -0.001012 0.233959 2.062120 4 6 0 -0.000013 -1.995936 0.166294 5 6 0 0.001846 -0.077374 -2.046479 6 8 0 0.001422 0.353547 3.228591 7 8 0 -0.003352 -3.165613 0.257781 8 8 0 0.004476 -0.136388 -3.217757 9 8 0 -0.000700 3.281749 -0.222283 10 15 0 2.443845 0.000600 0.000730 11 15 0 -2.444703 0.001134 0.000284 12 17 0 3.478455 -0.779356 1.829147 13 17 0 3.418463 -1.301546 -1.542668 14 17 0 3.618328 1.882316 -0.315720 15 17 0 -3.476946 -0.798063 1.821454 16 17 0 -3.417883 -1.286442 -1.556428 17 17 0 -3.620825 1.884948 -0.296289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991163 0.1332421 0.1331556 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 996.0174089195 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12251. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 6 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.576020332 A.U. after 16 cycles Convg = 0.4111D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3162 LenP2D= 12251. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000068308 0.000005152 0.000143073 2 6 -0.000047812 -0.000133166 0.000064223 3 6 0.000062985 0.000218554 -0.000041479 4 6 0.000023125 -0.000293370 0.000047153 5 6 0.000007278 0.000084573 0.000030176 6 8 -0.000029561 -0.000119206 -0.000041043 7 8 0.000019768 0.000141541 -0.000069156 8 8 -0.000040847 -0.000059430 -0.000034455 9 8 0.000008867 0.000056905 -0.000023880 10 15 -0.000044614 0.000080431 -0.000009997 11 15 -0.000186335 0.000068145 -0.000077229 12 17 -0.000003009 0.000051612 -0.000007764 13 17 0.000089046 -0.000022799 0.000029276 14 17 0.000027250 -0.000067735 -0.000023048 15 17 0.000005927 -0.000069313 -0.000012810 16 17 0.000146525 -0.000009830 0.000055753 17 17 0.000029715 0.000067938 -0.000028791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293370 RMS 0.000083987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000314406 RMS 0.000083926 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.39D-06 DEPred=-9.23D-06 R= 2.59D-01 Trust test= 2.59D-01 RLast= 1.71D-02 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00231 0.02138 0.02797 0.03070 Eigenvalues --- 0.03516 0.04186 0.04453 0.04454 0.04454 Eigenvalues --- 0.04461 0.05050 0.06385 0.06543 0.08550 Eigenvalues --- 0.09243 0.09597 0.10151 0.10640 0.11032 Eigenvalues --- 0.11417 0.11440 0.11617 0.12707 0.13042 Eigenvalues --- 0.13695 0.13700 0.13712 0.15327 0.15427 Eigenvalues --- 0.17308 0.17553 0.20685 0.21856 0.24952 Eigenvalues --- 0.24996 0.25057 0.25133 0.25403 0.26978 Eigenvalues --- 0.32369 1.09267 1.09349 1.09388 1.09823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.01703122D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13154 -0.10583 -0.02572 Iteration 1 RMS(Cart)= 0.00488464 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89239 0.00004 -0.00011 -0.00005 -0.00016 3.89222 R2 3.89328 0.00003 -0.00016 -0.00020 -0.00036 3.89291 R3 3.89278 0.00002 -0.00021 -0.00036 -0.00057 3.89221 R4 3.89349 0.00003 -0.00011 -0.00005 -0.00016 3.89333 R5 4.61956 0.00004 -0.00032 0.00001 -0.00030 4.61925 R6 4.62105 -0.00006 -0.00067 -0.00247 -0.00314 4.61791 R7 2.21524 -0.00002 -0.00002 -0.00011 -0.00013 2.21511 R8 2.21587 -0.00003 0.00000 -0.00007 -0.00006 2.21580 R9 2.21713 0.00007 0.00001 0.00007 0.00008 2.21721 R10 2.21621 0.00004 0.00001 0.00002 0.00003 2.21624 R11 4.23478 0.00003 0.00003 0.00033 0.00035 4.23514 R12 4.23718 -0.00009 -0.00026 -0.00116 -0.00142 4.23576 R13 4.23417 -0.00006 -0.00011 -0.00062 -0.00073 4.23344 R14 4.23438 0.00004 0.00000 0.00057 0.00057 4.23495 R15 4.23749 -0.00013 -0.00042 -0.00177 -0.00219 4.23530 R16 4.23399 -0.00006 0.00009 -0.00004 0.00004 4.23403 A1 1.55825 0.00006 0.00027 0.00161 0.00187 1.56012 A2 1.56363 0.00000 0.00016 0.00065 0.00081 1.56445 A3 1.59386 0.00003 -0.00022 -0.00072 -0.00094 1.59292 A4 1.59386 -0.00014 0.00004 -0.00097 -0.00093 1.59293 A5 1.58005 -0.00007 -0.00039 -0.00205 -0.00244 1.57761 A6 1.57682 -0.00012 -0.00019 -0.00120 -0.00139 1.57542 A7 1.57602 0.00001 -0.00010 -0.00013 -0.00023 1.57580 A8 1.58125 0.00001 -0.00004 -0.00021 -0.00025 1.58100 A9 1.54762 0.00019 -0.00002 0.00094 0.00091 1.54854 A10 1.54788 -0.00009 0.00020 0.00075 0.00095 1.54883 A11 1.56480 0.00007 0.00023 0.00079 0.00103 1.56583 A12 1.56645 0.00004 0.00003 0.00041 0.00044 1.56689 A13 2.05651 0.00014 0.00010 0.00072 0.00081 2.05732 A14 2.03827 0.00004 0.00017 0.00082 0.00098 2.03926 A15 2.09994 -0.00014 -0.00019 -0.00133 -0.00153 2.09841 A16 1.73029 -0.00011 -0.00021 -0.00078 -0.00099 1.72930 A17 1.73709 0.00001 -0.00013 -0.00035 -0.00048 1.73661 A18 1.73418 0.00006 0.00026 0.00090 0.00116 1.73534 A19 2.05535 0.00014 0.00002 0.00038 0.00040 2.05575 A20 2.03737 0.00019 0.00039 0.00248 0.00286 2.04023 A21 2.10100 -0.00017 -0.00022 -0.00169 -0.00191 2.09909 A22 1.73099 -0.00020 -0.00029 -0.00123 -0.00153 1.72946 A23 1.73721 0.00002 -0.00018 -0.00062 -0.00080 1.73640 A24 1.73460 -0.00002 0.00024 0.00044 0.00068 1.73528 A25 3.14251 -0.00013 -0.00025 -0.00345 -0.00371 3.13880 A26 3.13931 0.00026 -0.00081 0.00446 0.00365 3.14295 A27 3.13875 0.00031 -0.00054 0.00683 0.00629 3.14504 A28 3.14318 -0.00013 0.00026 -0.00243 -0.00217 3.14101 A29 3.14593 0.00002 -0.00001 0.00035 0.00034 3.14627 A30 3.11969 0.00007 0.00036 0.00269 0.00305 3.12274 A31 3.14397 0.00003 0.00014 0.00111 0.00125 3.14522 A32 3.12147 0.00006 0.00013 0.00169 0.00182 3.12329 D1 2.03492 0.00002 -0.00022 -0.00063 -0.00085 2.03407 D2 -2.19084 0.00001 -0.00029 -0.00041 -0.00070 -2.19154 D3 -0.08920 0.00000 0.00008 0.00048 0.00056 -0.08864 D4 0.47653 -0.00004 -0.00048 -0.00220 -0.00268 0.47385 D5 2.53396 -0.00005 -0.00055 -0.00199 -0.00254 2.53142 D6 -1.64759 -0.00005 -0.00018 -0.00109 -0.00128 -1.64886 D7 -1.10338 0.00003 -0.00010 -0.00019 -0.00028 -1.10366 D8 0.95404 0.00002 -0.00016 0.00003 -0.00013 0.95391 D9 3.05569 0.00001 0.00020 0.00093 0.00113 3.05681 D10 -2.68477 0.00002 -0.00005 0.00005 0.00000 -2.68478 D11 -0.62735 0.00002 -0.00012 0.00026 0.00014 -0.62721 D12 1.47429 0.00001 0.00025 0.00116 0.00140 1.47569 D13 -0.01040 0.00001 0.00013 0.00096 0.00109 -0.00931 D14 -2.04730 -0.00003 0.00013 -0.00039 -0.00026 -2.04756 D15 2.13007 -0.00007 -0.00050 -0.00223 -0.00272 2.12735 D16 2.02728 0.00004 0.00013 0.00184 0.00196 2.02924 D17 -0.00963 0.00000 0.00012 0.00049 0.00062 -0.00901 D18 -2.11544 -0.00004 -0.00050 -0.00135 -0.00185 -2.11729 D19 -2.15102 0.00006 0.00059 0.00304 0.00362 -2.14739 D20 2.09526 0.00003 0.00059 0.00169 0.00228 2.09754 D21 -0.01055 -0.00001 -0.00004 -0.00015 -0.00019 -0.01074 D22 -2.04538 -0.00001 0.00035 0.00159 0.00193 -2.04345 D23 2.18115 -0.00001 0.00041 0.00088 0.00129 2.18244 D24 0.07878 -0.00001 -0.00012 -0.00063 -0.00075 0.07804 D25 -0.48702 0.00005 0.00061 0.00319 0.00380 -0.48322 D26 -2.54367 0.00005 0.00067 0.00248 0.00315 -2.54052 D27 1.63715 0.00005 0.00015 0.00097 0.00111 1.63826 D28 1.09291 -0.00002 0.00022 0.00114 0.00137 1.09428 D29 -0.96373 -0.00002 0.00029 0.00043 0.00072 -0.96301 D30 -3.06610 -0.00002 -0.00024 -0.00108 -0.00131 -3.06742 D31 2.67427 -0.00001 0.00018 0.00092 0.00111 2.67537 D32 0.61762 -0.00001 0.00025 0.00021 0.00046 0.61808 D33 -1.48475 -0.00002 -0.00028 -0.00130 -0.00158 -1.48632 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.018694 0.001800 NO RMS Displacement 0.004885 0.001200 NO Predicted change in Energy=-4.298839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.057556 0.121948 0.018458 2 6 0 0.026035 0.131108 2.077872 3 6 0 2.116685 0.152047 0.071836 4 6 0 0.097021 0.113211 -2.040812 5 6 0 -2.002428 0.093482 0.000136 6 8 0 3.288178 0.167926 0.119097 7 8 0 0.122738 0.112312 -3.213829 8 8 0 -3.175070 0.076406 0.006140 9 8 0 0.012188 0.139665 3.249946 10 15 0 0.012230 2.565049 -0.047194 11 15 0 0.082158 -2.321245 -0.024391 12 17 0 1.778459 3.622418 -0.933253 13 17 0 -1.614644 3.514823 -1.261854 14 17 0 -0.210292 3.740328 1.846973 15 17 0 1.871272 -3.332460 -0.918128 16 17 0 -1.526462 -3.330669 -1.214551 17 17 0 -0.086403 -3.485992 1.882184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059675 0.000000 3 C 2.060041 2.897487 0.000000 4 C 2.059667 4.119334 2.922984 0.000000 5 C 2.060262 2.903974 4.120154 2.928061 0.000000 6 O 3.232516 3.805224 1.172553 3.853788 5.292467 7 O 3.232959 5.292618 3.843567 1.173299 3.853084 8 O 3.232970 3.813416 5.292704 3.859786 1.172782 9 O 3.231855 1.172188 3.811751 5.291505 3.823883 10 P 2.444404 3.231124 3.203979 3.161204 3.189001 11 P 2.443692 3.230587 3.204019 3.161132 3.190142 12 Cl 4.015041 4.932251 3.628784 4.045794 5.255446 13 Cl 3.993376 5.029425 5.197096 3.886841 3.667228 14 Cl 4.062990 3.624311 4.630518 5.325908 4.463412 15 Cl 4.012442 4.937329 3.630709 4.034976 5.252222 16 Cl 3.993744 5.023365 5.201599 3.895987 3.664263 17 Cl 4.063425 3.624134 4.622368 5.327082 4.475030 6 7 8 9 10 6 O 0.000000 7 O 4.596901 0.000000 8 O 6.464883 4.609233 0.000000 9 O 4.531570 6.464779 4.548066 0.000000 10 P 4.062719 4.006957 4.044140 4.093120 0.000000 11 P 4.061419 4.012027 4.044651 4.096615 4.886848 12 Cl 3.914103 4.501475 6.163936 5.722625 2.241137 13 Cl 6.094785 4.290196 3.983145 5.864692 2.241469 14 Cl 5.290265 6.235794 5.059931 3.870738 2.240238 15 Cl 3.916141 4.493781 6.159562 5.734517 6.244612 16 Cl 6.099143 4.309419 3.976954 5.860239 6.204014 17 Cl 5.277063 6.241865 5.074454 3.876322 6.351955 11 12 13 14 15 11 P 0.000000 12 Cl 6.247447 0.000000 13 Cl 6.202430 3.410675 0.000000 14 Cl 6.350606 3.420335 3.418752 0.000000 15 Cl 2.241038 6.955513 7.691230 7.874200 0.000000 16 Cl 2.241222 7.703704 6.846223 7.816920 3.410640 17 Cl 2.240553 7.869808 7.825081 7.227468 3.420207 16 17 16 Cl 0.000000 17 Cl 3.418723 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 -0.000518 0.054610 0.014532 2 6 0 -0.000628 2.110620 0.137345 3 6 0 -0.000473 -0.046263 2.072102 4 6 0 -0.000099 -2.001851 -0.100342 5 6 0 0.000919 0.190510 -2.041242 6 8 0 -0.001773 -0.086813 3.243953 7 8 0 0.004170 -3.173496 -0.162490 8 8 0 0.000787 0.284256 -3.210272 9 8 0 0.002592 3.280464 0.211371 10 15 0 2.443267 0.001395 0.000546 11 15 0 -2.443581 0.001180 -0.000266 12 17 0 3.479137 -1.010610 1.710959 13 17 0 3.422211 -1.084562 -1.698438 14 17 0 3.612684 1.911158 -0.062210 15 17 0 -3.476349 -1.027697 1.701806 16 17 0 -3.423988 -1.068820 -1.708183 17 17 0 -3.614757 1.910788 -0.042888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992192 0.1332934 0.1331840 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 996.1474564798 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12251. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 8 forward-backward iterations SCF Done: E(RB3LYP) = -623.576025885 A.U. after 16 cycles Convg = 0.3942D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12251. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000009416 -0.000026864 0.000010467 2 6 -0.000006706 0.000286201 0.000050669 3 6 0.000118073 -0.000166813 0.000014477 4 6 -0.000009317 0.000315273 -0.000094951 5 6 -0.000060423 -0.000133923 0.000012480 6 8 -0.000010920 0.000068512 -0.000000079 7 8 -0.000000971 -0.000170204 -0.000007096 8 8 -0.000016204 0.000057445 -0.000016668 9 8 -0.000003209 -0.000144308 0.000057207 10 15 0.000046375 0.000101655 -0.000022938 11 15 0.000073270 -0.000173400 0.000042319 12 17 0.000011961 -0.000006775 0.000000652 13 17 -0.000056316 0.000015243 0.000002141 14 17 -0.000017219 0.000025679 0.000018928 15 17 0.000033869 -0.000023732 -0.000022302 16 17 -0.000078268 -0.000038856 -0.000029652 17 17 -0.000014580 0.000014867 -0.000015654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315273 RMS 0.000086997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000377396 RMS 0.000079064 Search for a local minimum. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -5.55D-06 DEPred=-4.30D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 1.54D-02 DXNew= 2.3916D+00 4.6192D-02 Trust test= 1.29D+00 RLast= 1.54D-02 DXMaxT set to 1.42D+00 ITU= 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00233 0.02026 0.02655 0.03078 Eigenvalues --- 0.03516 0.04077 0.04453 0.04454 0.04455 Eigenvalues --- 0.04477 0.05345 0.06422 0.08079 0.09078 Eigenvalues --- 0.09331 0.09777 0.10139 0.10665 0.11181 Eigenvalues --- 0.11421 0.11496 0.11620 0.12697 0.13042 Eigenvalues --- 0.13688 0.13700 0.13708 0.15158 0.16086 Eigenvalues --- 0.17108 0.17561 0.19810 0.21769 0.24967 Eigenvalues --- 0.25006 0.25055 0.25149 0.25384 0.28034 Eigenvalues --- 0.32962 1.09269 1.09359 1.09415 1.09969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.34680458D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56560 0.53623 -0.10573 0.00390 Iteration 1 RMS(Cart)= 0.00153591 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89222 0.00011 -0.00007 0.00065 0.00058 3.89280 R2 3.89291 0.00011 0.00001 0.00058 0.00058 3.89350 R3 3.89221 0.00010 0.00008 0.00050 0.00058 3.89279 R4 3.89333 0.00008 -0.00003 0.00046 0.00042 3.89375 R5 4.61925 0.00014 -0.00010 0.00112 0.00101 4.62027 R6 4.61791 0.00022 0.00088 0.00079 0.00167 4.61958 R7 2.21511 0.00006 0.00005 -0.00002 0.00003 2.21514 R8 2.21580 -0.00001 0.00003 -0.00005 -0.00002 2.21578 R9 2.21721 0.00001 -0.00002 0.00001 -0.00001 2.21720 R10 2.21624 0.00002 0.00000 0.00000 0.00000 2.21623 R11 4.23514 0.00001 -0.00013 0.00015 0.00002 4.23516 R12 4.23576 0.00005 0.00044 -0.00010 0.00033 4.23610 R13 4.23344 0.00003 0.00024 -0.00007 0.00017 4.23361 R14 4.23495 0.00005 -0.00023 0.00046 0.00023 4.23518 R15 4.23530 0.00009 0.00066 -0.00002 0.00064 4.23594 R16 4.23403 -0.00002 -0.00001 -0.00015 -0.00016 4.23387 A1 1.56012 0.00000 -0.00065 0.00058 -0.00007 1.56005 A2 1.56445 0.00000 -0.00025 0.00016 -0.00009 1.56436 A3 1.59292 -0.00010 0.00024 -0.00028 -0.00004 1.59288 A4 1.59293 0.00013 0.00042 -0.00024 0.00018 1.59311 A5 1.57761 0.00001 0.00082 -0.00059 0.00023 1.57784 A6 1.57542 0.00013 0.00047 -0.00006 0.00041 1.57583 A7 1.57580 -0.00011 0.00003 -0.00018 -0.00014 1.57565 A8 1.58100 -0.00001 0.00008 -0.00014 -0.00006 1.58094 A9 1.54854 -0.00011 -0.00040 0.00029 -0.00012 1.54842 A10 1.54883 0.00008 -0.00026 0.00023 -0.00002 1.54881 A11 1.56583 0.00007 -0.00030 0.00032 0.00002 1.56585 A12 1.56689 -0.00010 -0.00015 -0.00012 -0.00027 1.56662 A13 2.05732 -0.00003 -0.00030 0.00033 0.00003 2.05735 A14 2.03926 -0.00001 -0.00033 0.00020 -0.00013 2.03913 A15 2.09841 0.00003 0.00054 -0.00048 0.00006 2.09847 A16 1.72930 0.00004 0.00032 -0.00005 0.00026 1.72957 A17 1.73661 0.00000 0.00014 -0.00003 0.00011 1.73671 A18 1.73534 -0.00002 -0.00035 0.00004 -0.00031 1.73503 A19 2.05575 0.00002 -0.00017 0.00036 0.00019 2.05593 A20 2.04023 0.00000 -0.00102 0.00084 -0.00019 2.04005 A21 2.09909 -0.00002 0.00067 -0.00066 0.00000 2.09909 A22 1.72946 0.00000 0.00050 -0.00034 0.00017 1.72963 A23 1.73640 0.00000 0.00029 -0.00017 0.00011 1.73652 A24 1.73528 0.00000 -0.00014 -0.00013 -0.00028 1.73500 A25 3.13880 0.00032 0.00225 0.00037 0.00262 3.14142 A26 3.14295 -0.00015 -0.00175 0.00045 -0.00129 3.14166 A27 3.14504 -0.00038 -0.00289 -0.00077 -0.00365 3.14138 A28 3.14101 0.00013 0.00106 0.00019 0.00125 3.14226 A29 3.14627 -0.00001 -0.00014 0.00006 -0.00008 3.14619 A30 3.12274 0.00000 -0.00113 0.00104 -0.00009 3.12265 A31 3.14522 0.00000 -0.00047 0.00040 -0.00006 3.14515 A32 3.12329 0.00003 -0.00073 0.00116 0.00043 3.12372 D1 2.03407 0.00000 0.00018 0.00100 0.00117 2.03524 D2 -2.19154 0.00002 0.00008 0.00138 0.00146 -2.19009 D3 -0.08864 0.00000 -0.00026 0.00119 0.00092 -0.08772 D4 0.47385 0.00000 0.00082 0.00042 0.00124 0.47509 D5 2.53142 0.00002 0.00072 0.00080 0.00152 2.53295 D6 -1.64886 0.00000 0.00037 0.00062 0.00099 -1.64787 D7 -1.10366 -0.00001 0.00001 0.00102 0.00102 -1.10264 D8 0.95391 0.00001 -0.00009 0.00140 0.00131 0.95522 D9 3.05681 -0.00001 -0.00044 0.00121 0.00077 3.05758 D10 -2.68478 0.00000 -0.00008 0.00117 0.00108 -2.68370 D11 -0.62721 0.00002 -0.00018 0.00154 0.00137 -0.62584 D12 1.47569 0.00000 -0.00053 0.00136 0.00083 1.47652 D13 -0.00931 0.00000 -0.00041 0.00043 0.00003 -0.00928 D14 -2.04756 0.00000 0.00016 -0.00030 -0.00014 -2.04770 D15 2.12735 0.00002 0.00087 -0.00035 0.00052 2.12787 D16 2.02924 0.00000 -0.00076 0.00101 0.00025 2.02949 D17 -0.00901 0.00000 -0.00019 0.00027 0.00008 -0.00893 D18 -2.11729 0.00002 0.00052 0.00023 0.00075 -2.11654 D19 -2.14739 -0.00002 -0.00122 0.00086 -0.00035 -2.14775 D20 2.09754 -0.00002 -0.00065 0.00013 -0.00053 2.09702 D21 -0.01074 0.00000 0.00006 0.00008 0.00014 -0.01060 D22 -2.04345 0.00000 -0.00058 -0.00056 -0.00114 -2.04459 D23 2.18244 -0.00002 -0.00027 -0.00111 -0.00138 2.18106 D24 0.07804 0.00000 0.00033 -0.00111 -0.00078 0.07725 D25 -0.48322 0.00000 -0.00123 0.00001 -0.00122 -0.48444 D26 -2.54052 -0.00002 -0.00091 -0.00054 -0.00145 -2.54197 D27 1.63826 0.00000 -0.00032 -0.00054 -0.00086 1.63740 D28 1.09428 0.00001 -0.00041 -0.00058 -0.00099 1.09329 D29 -0.96301 -0.00001 -0.00009 -0.00113 -0.00122 -0.96424 D30 -3.06742 0.00001 0.00050 -0.00113 -0.00063 -3.06805 D31 2.67537 0.00000 -0.00033 -0.00072 -0.00104 2.67433 D32 0.61808 -0.00002 -0.00001 -0.00127 -0.00128 0.61680 D33 -1.48632 0.00000 0.00058 -0.00127 -0.00068 -1.48701 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.006764 0.001800 NO RMS Displacement 0.001536 0.001200 NO Predicted change in Energy=-1.932350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.057943 0.122380 0.018522 2 6 0 0.025708 0.131691 2.078231 3 6 0 2.117366 0.151981 0.072771 4 6 0 0.097803 0.113820 -2.041049 5 6 0 -2.002255 0.093543 -0.000316 6 8 0 3.288809 0.169092 0.120573 7 8 0 0.123735 0.108733 -3.214044 8 8 0 -3.174916 0.077722 0.005023 9 8 0 0.011435 0.137266 3.250334 10 15 0 0.012237 2.566008 -0.047236 11 15 0 0.082337 -2.321694 -0.024604 12 17 0 1.777574 3.623622 -0.934812 13 17 0 -1.616336 3.515319 -1.260304 14 17 0 -0.209349 3.741507 1.847013 15 17 0 1.870586 -3.333381 -0.919844 16 17 0 -1.527985 -3.330670 -1.213481 17 17 0 -0.085471 -3.486580 1.881854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059983 0.000000 3 C 2.060350 2.897812 0.000000 4 C 2.059974 4.119950 2.923752 0.000000 5 C 2.060486 2.904213 4.120684 2.928352 0.000000 6 O 3.232815 3.805476 1.172542 3.854632 5.292984 7 O 3.233264 5.293233 3.844423 1.173293 3.853325 8 O 3.233195 3.813804 5.293236 3.859845 1.172779 9 O 3.232181 1.172203 3.812095 5.292140 3.824080 10 P 2.444940 3.231670 3.205229 3.161619 3.189586 11 P 2.444576 3.231752 3.204668 3.161964 3.190531 12 Cl 4.015554 4.933664 3.630836 4.045257 5.255649 13 Cl 3.993825 5.029022 5.199005 3.888191 3.666749 14 Cl 4.063607 3.624843 4.631008 5.326489 4.464838 15 Cl 4.013537 4.939509 3.632345 4.035226 5.252450 16 Cl 3.994564 5.023671 5.203065 3.897764 3.663596 17 Cl 4.064131 3.625301 4.622164 5.327817 4.475926 6 7 8 9 10 6 O 0.000000 7 O 4.597935 0.000000 8 O 6.465403 4.609171 0.000000 9 O 4.531842 6.465416 4.548453 0.000000 10 P 4.063163 4.009901 4.043790 4.095456 0.000000 11 P 4.062826 4.010139 4.045710 4.095941 4.888257 12 Cl 3.915539 4.503835 6.163104 5.726200 2.241150 13 Cl 6.096269 4.295320 3.980866 5.865725 2.241645 14 Cl 5.289598 6.238773 5.060714 3.874094 2.240330 15 Cl 3.919329 4.490321 6.160202 5.735173 6.246414 16 Cl 6.101600 4.308123 3.976716 5.858501 6.205096 17 Cl 5.277481 6.240050 5.076555 3.874841 6.353326 11 12 13 14 15 11 P 0.000000 12 Cl 6.248927 0.000000 13 Cl 6.203480 3.411202 0.000000 14 Cl 6.352199 3.420571 3.418507 0.000000 15 Cl 2.241160 6.957640 7.692803 7.876272 0.000000 16 Cl 2.241560 7.704969 6.846719 7.817998 3.411233 17 Cl 2.240469 7.871436 7.825809 7.229232 3.420400 16 17 16 Cl 0.000000 17 Cl 3.418516 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 -0.000210 0.054695 0.014942 2 6 0 0.000047 2.111166 0.135168 3 6 0 -0.000741 -0.043434 2.072954 4 6 0 0.000173 -2.002200 -0.097659 5 6 0 0.000933 0.188197 -2.041214 6 8 0 -0.000849 -0.082352 3.244851 7 8 0 0.000133 -3.173910 -0.158571 8 8 0 0.002102 0.280207 -3.210378 9 8 0 0.000410 3.281126 0.207648 10 15 0 2.444102 0.001142 0.000696 11 15 0 -2.444155 0.001238 -0.000118 12 17 0 3.480084 -1.010836 1.711075 13 17 0 3.422537 -1.084774 -1.698840 14 17 0 3.613923 1.910738 -0.062848 15 17 0 -3.477530 -1.027396 1.701894 16 17 0 -3.424156 -1.068829 -1.708670 17 17 0 -3.615284 1.910754 -0.043796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991717 0.1332400 0.1331369 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 996.0151235373 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576027773 A.U. after 12 cycles Convg = 0.8413D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12250. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000008297 0.000094320 0.000026152 2 6 0.000004805 -0.000009878 -0.000033630 3 6 -0.000022138 -0.000008271 -0.000013107 4 6 0.000005790 -0.000053883 0.000031217 5 6 0.000027557 0.000015732 -0.000019927 6 8 0.000018979 -0.000004216 0.000004832 7 8 -0.000005225 0.000015901 -0.000019774 8 8 -0.000015182 -0.000013229 0.000000923 9 8 -0.000006194 -0.000002289 0.000027629 10 15 0.000013881 0.000016150 -0.000006760 11 15 0.000025612 -0.000055811 0.000003612 12 17 -0.000003695 -0.000011158 0.000001147 13 17 -0.000015707 0.000002629 0.000003097 14 17 -0.000001365 0.000008479 0.000010496 15 17 0.000003682 0.000001191 -0.000006714 16 17 -0.000020162 -0.000006348 -0.000006349 17 17 -0.000002341 0.000010683 -0.000002844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094320 RMS 0.000022041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058734 RMS 0.000015850 Search for a local minimum. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.89D-06 DEPred=-1.93D-06 R= 9.77D-01 SS= 1.41D+00 RLast= 7.87D-03 DXNew= 2.3916D+00 2.3602D-02 Trust test= 9.77D-01 RLast= 7.87D-03 DXMaxT set to 1.42D+00 ITU= 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00218 0.00230 0.02253 0.02682 0.03078 Eigenvalues --- 0.03514 0.04171 0.04449 0.04454 0.04454 Eigenvalues --- 0.04535 0.05381 0.06413 0.08546 0.08964 Eigenvalues --- 0.09251 0.10016 0.10416 0.10516 0.11075 Eigenvalues --- 0.11426 0.11500 0.11628 0.12698 0.12979 Eigenvalues --- 0.13694 0.13700 0.13707 0.15032 0.16395 Eigenvalues --- 0.17258 0.17611 0.20380 0.21784 0.24878 Eigenvalues --- 0.24989 0.25035 0.25157 0.25425 0.29110 Eigenvalues --- 0.33304 1.09281 1.09340 1.09390 1.09915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.12748539D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00578 -0.01102 -0.02631 0.02392 0.00762 Iteration 1 RMS(Cart)= 0.00124657 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89280 -0.00001 0.00003 -0.00006 -0.00003 3.89277 R2 3.89350 0.00000 0.00004 -0.00006 -0.00002 3.89348 R3 3.89279 -0.00001 0.00006 -0.00014 -0.00008 3.89271 R4 3.89375 -0.00001 0.00003 -0.00011 -0.00008 3.89367 R5 4.62027 0.00002 0.00008 0.00009 0.00017 4.62044 R6 4.61958 0.00005 0.00019 0.00035 0.00054 4.62012 R7 2.21514 0.00003 0.00001 0.00002 0.00003 2.21517 R8 2.21578 0.00002 0.00000 0.00002 0.00002 2.21580 R9 2.21720 0.00002 0.00000 0.00003 0.00002 2.21722 R10 2.21623 0.00002 0.00000 0.00002 0.00002 2.21625 R11 4.23516 -0.00001 -0.00001 -0.00004 -0.00005 4.23511 R12 4.23610 0.00001 0.00007 0.00003 0.00010 4.23620 R13 4.23361 0.00001 0.00003 0.00010 0.00013 4.23374 R14 4.23518 0.00001 0.00000 0.00007 0.00007 4.23525 R15 4.23594 0.00002 0.00012 0.00007 0.00019 4.23612 R16 4.23387 -0.00001 -0.00003 -0.00003 -0.00006 4.23381 A1 1.56005 0.00001 -0.00008 0.00021 0.00013 1.56018 A2 1.56436 0.00001 -0.00005 0.00015 0.00010 1.56446 A3 1.59288 0.00003 0.00006 0.00001 0.00006 1.59294 A4 1.59311 -0.00002 0.00000 -0.00007 -0.00008 1.59303 A5 1.57784 0.00000 0.00011 -0.00019 -0.00008 1.57776 A6 1.57583 0.00003 0.00006 0.00007 0.00013 1.57596 A7 1.57565 -0.00003 0.00002 -0.00017 -0.00014 1.57551 A8 1.58094 -0.00001 0.00001 -0.00017 -0.00016 1.58079 A9 1.54842 0.00005 0.00000 0.00020 0.00020 1.54862 A10 1.54881 -0.00006 -0.00005 -0.00014 -0.00019 1.54862 A11 1.56585 0.00001 -0.00006 0.00014 0.00007 1.56592 A12 1.56662 -0.00001 -0.00001 -0.00005 -0.00006 1.56656 A13 2.05735 -0.00002 -0.00003 0.00000 -0.00003 2.05731 A14 2.03913 0.00000 -0.00005 0.00005 0.00000 2.03912 A15 2.09847 0.00001 0.00006 -0.00007 -0.00002 2.09845 A16 1.72957 0.00002 0.00006 0.00003 0.00009 1.72965 A17 1.73671 0.00001 0.00004 -0.00002 0.00002 1.73673 A18 1.73503 -0.00001 -0.00007 0.00003 -0.00004 1.73499 A19 2.05593 0.00000 -0.00001 0.00002 0.00002 2.05595 A20 2.04005 0.00000 -0.00011 0.00009 -0.00002 2.04003 A21 2.09909 -0.00002 0.00006 -0.00022 -0.00015 2.09894 A22 1.72963 0.00001 0.00008 -0.00004 0.00004 1.72967 A23 1.73652 0.00001 0.00005 0.00005 0.00011 1.73662 A24 1.73500 0.00001 -0.00006 0.00011 0.00005 1.73506 A25 3.14142 0.00001 0.00015 0.00017 0.00032 3.14173 A26 3.14166 0.00001 0.00020 -0.00028 -0.00008 3.14158 A27 3.14138 0.00004 0.00009 0.00009 0.00018 3.14157 A28 3.14226 -0.00003 -0.00005 -0.00051 -0.00056 3.14170 A29 3.14619 -0.00001 0.00000 -0.00026 -0.00026 3.14593 A30 3.12265 -0.00001 -0.00011 -0.00004 -0.00015 3.12250 A31 3.14515 -0.00001 -0.00004 -0.00015 -0.00019 3.14496 A32 3.12372 0.00000 -0.00004 0.00006 0.00002 3.12374 D1 2.03524 0.00000 0.00006 0.00143 0.00149 2.03674 D2 -2.19009 0.00001 0.00008 0.00151 0.00159 -2.18849 D3 -0.08772 0.00000 -0.00002 0.00154 0.00152 -0.08620 D4 0.47509 0.00000 0.00014 0.00122 0.00136 0.47645 D5 2.53295 0.00000 0.00016 0.00130 0.00145 2.53440 D6 -1.64787 0.00000 0.00005 0.00133 0.00138 -1.64649 D7 -1.10264 0.00000 0.00003 0.00141 0.00144 -1.10120 D8 0.95522 0.00000 0.00005 0.00149 0.00153 0.95675 D9 3.05758 0.00000 -0.00006 0.00152 0.00146 3.05904 D10 -2.68370 0.00001 0.00002 0.00158 0.00160 -2.68210 D11 -0.62584 0.00001 0.00003 0.00166 0.00170 -0.62414 D12 1.47652 0.00001 -0.00007 0.00169 0.00162 1.47815 D13 -0.00928 0.00000 -0.00004 0.00024 0.00020 -0.00908 D14 -2.04770 0.00000 -0.00003 0.00018 0.00014 -2.04756 D15 2.12787 0.00000 0.00014 0.00005 0.00019 2.12807 D16 2.02949 0.00000 -0.00004 0.00033 0.00029 2.02978 D17 -0.00893 0.00000 -0.00003 0.00027 0.00024 -0.00869 D18 -2.11654 0.00000 0.00014 0.00015 0.00029 -2.11625 D19 -2.14775 0.00000 -0.00017 0.00042 0.00025 -2.14749 D20 2.09702 0.00000 -0.00016 0.00036 0.00020 2.09722 D21 -0.01060 0.00000 0.00001 0.00024 0.00025 -0.01035 D22 -2.04459 0.00000 -0.00010 -0.00120 -0.00130 -2.04589 D23 2.18106 -0.00001 -0.00011 -0.00124 -0.00135 2.17971 D24 0.07725 0.00000 0.00003 -0.00130 -0.00127 0.07599 D25 -0.48444 0.00000 -0.00018 -0.00099 -0.00117 -0.48561 D26 -2.54197 0.00000 -0.00019 -0.00103 -0.00122 -2.54319 D27 1.63740 0.00000 -0.00004 -0.00109 -0.00114 1.63627 D28 1.09329 0.00000 -0.00007 -0.00117 -0.00124 1.09205 D29 -0.96424 0.00000 -0.00008 -0.00122 -0.00130 -0.96553 D30 -3.06805 0.00000 0.00007 -0.00128 -0.00121 -3.06926 D31 2.67433 -0.00001 -0.00005 -0.00134 -0.00140 2.67293 D32 0.61680 -0.00001 -0.00007 -0.00138 -0.00145 0.61535 D33 -1.48701 -0.00001 0.00008 -0.00145 -0.00137 -1.48838 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004234 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-1.133170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.057988 0.122603 0.018553 2 6 0 0.024910 0.131753 2.078232 3 6 0 2.117391 0.151916 0.073373 4 6 0 0.098583 0.113656 -2.040960 5 6 0 -2.002155 0.093634 -0.001343 6 8 0 3.288826 0.168958 0.121631 7 8 0 0.124760 0.108560 -3.213961 8 8 0 -3.174817 0.077086 0.003374 9 8 0 0.009935 0.136862 3.250342 10 15 0 0.012332 2.566322 -0.047186 11 15 0 0.082409 -2.321758 -0.024569 12 17 0 1.776772 3.623761 -0.936687 13 17 0 -1.617662 3.515722 -1.258373 14 17 0 -0.207109 3.741858 1.847373 15 17 0 1.869905 -3.333459 -0.921386 16 17 0 -1.529090 -3.330799 -1.211981 17 17 0 -0.083755 -3.486316 1.882197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059965 0.000000 3 C 2.060342 2.897989 0.000000 4 C 2.059933 4.119891 2.923603 0.000000 5 C 2.060443 2.904321 4.120636 2.928061 0.000000 6 O 3.232814 3.805630 1.172552 3.854544 5.292946 7 O 3.233234 5.293186 3.844350 1.173304 3.852909 8 O 3.233161 3.813959 5.293200 3.859506 1.172788 9 O 3.232178 1.172217 3.812444 5.292096 3.824112 10 P 2.445030 3.231824 3.205490 3.161985 3.189740 11 P 2.444863 3.231840 3.204654 3.161856 3.190621 12 Cl 4.015571 4.934864 3.631797 4.044326 5.255183 13 Cl 3.993946 5.028144 5.199939 3.889987 3.665876 14 Cl 4.063726 3.624913 4.630126 5.326954 4.466484 15 Cl 4.013838 4.940588 3.632992 4.034059 5.252076 16 Cl 3.994873 5.022916 5.203678 3.898820 3.662810 17 Cl 4.064179 3.625004 4.620997 5.327683 4.477056 6 7 8 9 10 6 O 0.000000 7 O 4.597949 0.000000 8 O 6.465378 4.608627 0.000000 9 O 4.532217 6.465385 4.548519 0.000000 10 P 4.063406 4.010199 4.044351 4.095848 0.000000 11 P 4.062776 4.010045 4.045337 4.095742 4.888634 12 Cl 3.916887 4.502416 6.162861 5.728123 2.241125 13 Cl 6.097448 4.297570 3.980070 5.864664 2.241700 14 Cl 5.288229 6.239238 5.063416 3.874459 2.240400 15 Cl 3.920223 4.488756 6.159239 5.736370 6.246777 16 Cl 6.102388 4.309564 3.974818 5.857098 6.205543 17 Cl 5.275881 6.239987 5.077645 3.874018 6.353438 11 12 13 14 15 11 P 0.000000 12 Cl 6.249161 0.000000 13 Cl 6.203925 3.411354 0.000000 14 Cl 6.352592 3.420632 3.418547 0.000000 15 Cl 2.241197 6.957860 7.693372 7.876556 0.000000 16 Cl 2.241660 7.705220 6.847251 7.818552 3.411396 17 Cl 2.240438 7.871522 7.825892 7.229310 3.420560 16 17 16 Cl 0.000000 17 Cl 3.418643 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 -0.000065 0.054735 0.014797 2 6 0 0.000074 2.111617 0.127460 3 6 0 -0.000850 -0.036100 2.073135 4 6 0 -0.000110 -2.002512 -0.090352 5 6 0 0.000915 0.180460 -2.041806 6 8 0 -0.001007 -0.070736 3.245176 7 8 0 -0.000180 -3.174439 -0.147193 8 8 0 0.001339 0.268026 -3.211320 9 8 0 -0.000001 3.281863 0.195410 10 15 0 2.444336 0.001117 0.000735 11 15 0 -2.444298 0.001264 -0.000020 12 17 0 3.480183 -1.007141 1.713357 13 17 0 3.422827 -1.088381 -1.696547 14 17 0 3.614188 1.910637 -0.066906 15 17 0 -3.477653 -1.023311 1.704500 16 17 0 -3.424400 -1.072821 -1.706121 17 17 0 -3.615099 1.910836 -0.048247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991642 0.1332298 0.1331275 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9983392551 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576027862 A.U. after 12 cycles Convg = 0.8322D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12250. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000018486 0.000039480 -0.000013847 2 6 -0.000009625 -0.000013626 -0.000003108 3 6 -0.000011111 0.000011786 0.000014184 4 6 -0.000004694 -0.000014616 0.000006429 5 6 -0.000002826 -0.000012832 0.000002166 6 8 0.000010766 -0.000009623 -0.000005950 7 8 0.000000169 0.000003273 -0.000005952 8 8 0.000004172 0.000007778 -0.000003957 9 8 0.000000893 0.000006563 0.000002301 10 15 -0.000002226 -0.000001037 0.000002591 11 15 0.000004810 -0.000019194 0.000001892 12 17 -0.000004372 -0.000012441 0.000000310 13 17 -0.000002207 0.000001398 0.000005862 14 17 0.000003238 0.000002609 -0.000000958 15 17 -0.000007953 0.000008916 0.000000108 16 17 0.000000629 -0.000000963 0.000003686 17 17 0.000001850 0.000002530 -0.000005757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039480 RMS 0.000009469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025171 RMS 0.000007514 Search for a local minimum. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -8.89D-08 DEPred=-1.13D-07 R= 7.85D-01 Trust test= 7.85D-01 RLast= 7.01D-03 DXMaxT set to 1.42D+00 ITU= 0 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00230 0.02235 0.02732 0.03075 Eigenvalues --- 0.03513 0.04169 0.04414 0.04454 0.04461 Eigenvalues --- 0.05065 0.06046 0.06300 0.08462 0.09117 Eigenvalues --- 0.09611 0.10084 0.10335 0.10553 0.11360 Eigenvalues --- 0.11417 0.11607 0.11878 0.12783 0.13668 Eigenvalues --- 0.13693 0.13704 0.14001 0.15067 0.16467 Eigenvalues --- 0.17230 0.17833 0.20855 0.21803 0.24207 Eigenvalues --- 0.25016 0.25130 0.25187 0.25687 0.29021 Eigenvalues --- 0.32696 1.09281 1.09365 1.09518 1.09935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.51418419D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57244 -0.47018 -0.06472 -0.06046 0.02292 Iteration 1 RMS(Cart)= 0.00281803 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89277 0.00000 0.00006 -0.00007 -0.00001 3.89276 R2 3.89348 0.00000 0.00007 -0.00006 0.00001 3.89349 R3 3.89271 0.00000 0.00003 -0.00010 -0.00007 3.89264 R4 3.89367 0.00000 0.00001 -0.00008 -0.00007 3.89360 R5 4.62044 -0.00001 0.00024 -0.00017 0.00008 4.62051 R6 4.62012 0.00001 0.00047 0.00020 0.00067 4.62079 R7 2.21517 0.00000 0.00002 0.00001 0.00002 2.21519 R8 2.21580 0.00001 0.00001 0.00002 0.00002 2.21583 R9 2.21722 0.00001 0.00001 0.00002 0.00003 2.21725 R10 2.21625 0.00000 0.00001 0.00000 0.00001 2.21626 R11 4.23511 -0.00001 -0.00002 -0.00012 -0.00013 4.23498 R12 4.23620 0.00000 0.00008 -0.00002 0.00006 4.23626 R13 4.23374 0.00000 0.00008 0.00005 0.00013 4.23387 R14 4.23525 -0.00001 0.00008 -0.00008 0.00001 4.23525 R15 4.23612 0.00000 0.00016 -0.00003 0.00013 4.23625 R16 4.23381 -0.00001 -0.00005 -0.00007 -0.00012 4.23369 A1 1.56018 0.00000 0.00010 0.00018 0.00028 1.56046 A2 1.56446 0.00000 0.00006 0.00002 0.00008 1.56454 A3 1.59294 0.00000 0.00003 -0.00005 -0.00002 1.59292 A4 1.59303 -0.00001 -0.00007 -0.00003 -0.00010 1.59294 A5 1.57776 0.00000 -0.00006 -0.00004 -0.00009 1.57767 A6 1.57596 0.00000 0.00009 -0.00002 0.00007 1.57603 A7 1.57551 -0.00001 -0.00009 -0.00016 -0.00025 1.57525 A8 1.58079 0.00000 -0.00010 -0.00016 -0.00026 1.58052 A9 1.54862 0.00002 0.00014 0.00017 0.00031 1.54893 A10 1.54862 -0.00002 -0.00011 -0.00008 -0.00019 1.54843 A11 1.56592 0.00001 0.00005 0.00014 0.00019 1.56610 A12 1.56656 0.00000 -0.00006 0.00003 -0.00002 1.56653 A13 2.05731 -0.00003 0.00000 -0.00018 -0.00018 2.05713 A14 2.03912 0.00001 0.00000 0.00012 0.00012 2.03924 A15 2.09845 0.00001 -0.00003 0.00001 -0.00002 2.09843 A16 1.72965 0.00001 0.00007 0.00005 0.00012 1.72977 A17 1.73673 0.00001 0.00002 -0.00001 0.00001 1.73674 A18 1.73499 -0.00001 -0.00005 0.00004 -0.00001 1.73498 A19 2.05595 -0.00001 0.00004 -0.00010 -0.00005 2.05589 A20 2.04003 0.00001 0.00002 0.00014 0.00016 2.04019 A21 2.09894 0.00000 -0.00012 -0.00008 -0.00020 2.09874 A22 1.72967 0.00000 0.00002 -0.00006 -0.00004 1.72963 A23 1.73662 0.00001 0.00006 0.00003 0.00009 1.73671 A24 1.73506 -0.00001 -0.00001 0.00008 0.00007 1.73512 A25 3.14173 -0.00001 0.00020 -0.00006 0.00014 3.14187 A26 3.14158 0.00002 0.00001 0.00050 0.00051 3.14209 A27 3.14157 0.00001 0.00001 -0.00012 -0.00011 3.14146 A28 3.14170 0.00002 -0.00030 0.00042 0.00012 3.14182 A29 3.14593 0.00000 -0.00014 -0.00008 -0.00022 3.14571 A30 3.12250 0.00001 -0.00003 0.00037 0.00034 3.12285 A31 3.14496 0.00000 -0.00009 -0.00002 -0.00011 3.14485 A32 3.12374 0.00001 0.00011 0.00029 0.00040 3.12414 D1 2.03674 0.00001 0.00099 0.00249 0.00347 2.04021 D2 -2.18849 0.00001 0.00108 0.00250 0.00359 -2.18491 D3 -0.08620 0.00001 0.00099 0.00268 0.00367 -0.08253 D4 0.47645 0.00000 0.00088 0.00231 0.00320 0.47964 D5 2.53440 0.00000 0.00098 0.00233 0.00331 2.53771 D6 -1.64649 0.00000 0.00088 0.00251 0.00339 -1.64310 D7 -1.10120 0.00000 0.00094 0.00235 0.00329 -1.09791 D8 0.95675 0.00000 0.00104 0.00236 0.00340 0.96015 D9 3.05904 0.00000 0.00094 0.00254 0.00348 3.06252 D10 -2.68210 0.00000 0.00104 0.00251 0.00356 -2.67854 D11 -0.62414 0.00000 0.00114 0.00253 0.00367 -0.62048 D12 1.47815 0.00000 0.00104 0.00271 0.00375 1.48190 D13 -0.00908 0.00000 0.00014 0.00038 0.00052 -0.00856 D14 -2.04756 0.00000 0.00004 0.00040 0.00044 -2.04711 D15 2.12807 0.00000 0.00014 0.00011 0.00025 2.12831 D16 2.02978 0.00000 0.00025 0.00042 0.00067 2.03045 D17 -0.00869 0.00000 0.00015 0.00044 0.00059 -0.00810 D18 -2.11625 0.00000 0.00024 0.00015 0.00039 -2.11586 D19 -2.14749 0.00000 0.00016 0.00072 0.00088 -2.14661 D20 2.09722 0.00001 0.00007 0.00074 0.00081 2.09802 D21 -0.01035 0.00000 0.00016 0.00045 0.00061 -0.00974 D22 -2.04589 -0.00001 -0.00084 -0.00210 -0.00295 -2.04884 D23 2.17971 0.00000 -0.00093 -0.00206 -0.00299 2.17672 D24 0.07599 0.00000 -0.00083 -0.00224 -0.00307 0.07292 D25 -0.48561 0.00000 -0.00075 -0.00193 -0.00268 -0.48829 D26 -2.54319 0.00000 -0.00083 -0.00189 -0.00272 -2.54592 D27 1.63627 0.00000 -0.00073 -0.00206 -0.00280 1.63347 D28 1.09205 0.00000 -0.00080 -0.00196 -0.00276 1.08929 D29 -0.96553 0.00000 -0.00089 -0.00192 -0.00281 -0.96834 D30 -3.06926 0.00000 -0.00079 -0.00210 -0.00288 -3.07214 D31 2.67293 0.00000 -0.00090 -0.00213 -0.00302 2.66991 D32 0.61535 0.00000 -0.00099 -0.00208 -0.00307 0.61228 D33 -1.48838 0.00000 -0.00089 -0.00226 -0.00314 -1.49152 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010017 0.001800 NO RMS Displacement 0.002818 0.001200 NO Predicted change in Energy=-1.352328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.057886 0.122890 0.018571 2 6 0 0.022760 0.131866 2.078213 3 6 0 2.117256 0.151946 0.074870 4 6 0 0.100154 0.113517 -2.040869 5 6 0 -2.002193 0.093629 -0.003534 6 8 0 3.288692 0.168236 0.123670 7 8 0 0.127190 0.108051 -3.213864 8 8 0 -3.174864 0.077054 -0.000432 9 8 0 0.006424 0.136709 3.250318 10 15 0 0.012405 2.566658 -0.046955 11 15 0 0.082649 -2.321823 -0.024493 12 17 0 1.774905 3.623496 -0.940829 13 17 0 -1.620520 3.516589 -1.253833 14 17 0 -0.201808 3.742153 1.848309 15 17 0 1.868618 -3.333151 -0.924776 16 17 0 -1.530953 -3.331558 -1.208580 17 17 0 -0.079379 -3.485905 1.882844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059961 0.000000 3 C 2.060345 2.898396 0.000000 4 C 2.059895 4.119850 2.923445 0.000000 5 C 2.060405 2.904404 4.120608 2.927626 0.000000 6 O 3.232833 3.806294 1.172565 3.854218 5.292939 7 O 3.233211 5.293161 3.844224 1.173319 3.852363 8 O 3.233131 3.814258 5.293186 3.858816 1.172793 9 O 3.232186 1.172229 3.813045 5.292068 3.824127 10 P 2.445070 3.231820 3.205632 3.162482 3.190042 11 P 2.445217 3.231957 3.204533 3.161797 3.190832 12 Cl 4.015326 4.937216 3.633251 4.041636 5.254041 13 Cl 3.994152 5.025857 5.201658 3.893719 3.664093 14 Cl 4.063797 3.624563 4.627389 5.327653 4.470172 15 Cl 4.014084 4.942820 3.634145 4.031457 5.251159 16 Cl 3.995437 5.021189 5.204947 3.901507 3.661435 17 Cl 4.064204 3.624482 4.618217 5.327626 4.479809 6 7 8 9 10 6 O 0.000000 7 O 4.597592 0.000000 8 O 6.465390 4.607675 0.000000 9 O 4.533233 6.465373 4.548794 0.000000 10 P 4.063939 4.010890 4.044624 4.095936 0.000000 11 P 4.062149 4.009783 4.045563 4.095677 4.889037 12 Cl 3.919634 4.498888 6.161316 5.731572 2.241053 13 Cl 6.099946 4.302830 3.977110 5.861561 2.241733 14 Cl 5.284965 6.240235 5.068516 3.874043 2.240469 15 Cl 3.921168 4.484904 6.157972 5.739259 6.246906 16 Cl 6.103476 4.312947 3.972493 5.854415 6.206471 17 Cl 5.271749 6.239842 5.081676 3.873071 6.353430 11 12 13 14 15 11 P 0.000000 12 Cl 6.249017 0.000000 13 Cl 6.204765 3.411496 0.000000 14 Cl 6.352960 3.420638 3.418612 0.000000 15 Cl 2.241200 6.957296 7.694238 7.876330 0.000000 16 Cl 2.241727 7.705398 6.848882 7.819756 3.411397 17 Cl 2.240374 7.871155 7.826159 7.229177 3.420637 16 17 16 Cl 0.000000 17 Cl 3.418742 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 0.000144 0.054685 0.014565 2 6 0 0.000289 2.111788 0.123051 3 6 0 -0.001024 -0.032543 2.073062 4 6 0 -0.000502 -2.002714 -0.086787 5 6 0 0.000962 0.176074 -2.042260 6 8 0 -0.002002 -0.065427 3.245166 7 8 0 -0.001040 -3.174754 -0.141564 8 8 0 0.001438 0.260819 -3.211987 9 8 0 0.000053 3.282192 0.188429 10 15 0 2.444588 0.001068 0.000882 11 15 0 -2.444449 0.001418 0.000010 12 17 0 3.479711 -1.009724 1.712355 13 17 0 3.423642 -1.085755 -1.697834 14 17 0 3.614467 1.910767 -0.063408 15 17 0 -3.477563 -1.024664 1.703773 16 17 0 -3.425218 -1.070897 -1.706909 17 17 0 -3.614689 1.911310 -0.046086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991608 0.1332194 0.1331174 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9818102858 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576028008 A.U. after 12 cycles Convg = 0.6956D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12250. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000030414 -0.000039999 -0.000029027 2 6 -0.000007259 -0.000009318 0.000022466 3 6 -0.000003682 -0.000000611 0.000013596 4 6 0.000001290 0.000008982 -0.000016624 5 6 -0.000030683 0.000009591 0.000000127 6 8 0.000001810 0.000007577 -0.000001692 7 8 -0.000001941 0.000002295 0.000011050 8 8 0.000022408 -0.000000522 0.000004436 9 8 0.000001586 0.000008511 -0.000021024 10 15 -0.000028691 -0.000023430 0.000014930 11 15 -0.000014978 0.000029067 0.000000663 12 17 0.000002954 -0.000010169 -0.000004740 13 17 0.000010430 0.000005345 0.000005103 14 17 0.000007781 0.000000549 -0.000012102 15 17 -0.000010460 0.000017419 0.000004656 16 17 0.000014219 0.000004648 0.000010288 17 17 0.000004802 -0.000009935 -0.000002107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039999 RMS 0.000014617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041482 RMS 0.000014083 Search for a local minimum. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.46D-07 DEPred=-1.35D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.59D-02 DXMaxT set to 1.42D+00 ITU= 0 0 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00230 0.02186 0.02763 0.03072 Eigenvalues --- 0.03534 0.04207 0.04434 0.04456 0.04480 Eigenvalues --- 0.05324 0.06218 0.06743 0.08558 0.09244 Eigenvalues --- 0.09514 0.10203 0.10255 0.10716 0.11353 Eigenvalues --- 0.11423 0.11596 0.12056 0.12754 0.13637 Eigenvalues --- 0.13691 0.13703 0.14164 0.15124 0.16505 Eigenvalues --- 0.17193 0.17891 0.21621 0.22134 0.24146 Eigenvalues --- 0.25031 0.25137 0.25297 0.26935 0.28974 Eigenvalues --- 0.40215 1.09282 1.09357 1.09481 1.11688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.83853012D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29325 -0.09132 -0.22763 0.01455 0.01115 Iteration 1 RMS(Cart)= 0.00308012 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000354 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 3.89276 0.00000 -0.00002 0.00008 0.00005 3.89282 R2 3.89349 0.00000 -0.00001 0.00004 0.00003 3.89352 R3 3.89264 0.00001 -0.00005 0.00004 -0.00001 3.89263 R4 3.89360 0.00001 -0.00005 0.00006 0.00002 3.89362 R5 4.62051 -0.00003 0.00003 -0.00011 -0.00007 4.62044 R6 4.62079 -0.00004 0.00030 -0.00002 0.00027 4.62106 R7 2.21519 -0.00002 0.00001 -0.00001 0.00000 2.21519 R8 2.21583 0.00000 0.00001 0.00001 0.00002 2.21585 R9 2.21725 -0.00001 0.00001 0.00001 0.00002 2.21727 R10 2.21626 -0.00002 0.00001 -0.00001 -0.00001 2.21625 R11 4.23498 0.00000 -0.00005 -0.00003 -0.00009 4.23489 R12 4.23626 -0.00001 0.00005 -0.00008 -0.00003 4.23623 R13 4.23387 -0.00001 0.00007 -0.00004 0.00002 4.23390 R14 4.23525 -0.00002 0.00000 -0.00007 -0.00006 4.23519 R15 4.23625 -0.00002 0.00008 -0.00013 -0.00005 4.23620 R16 4.23369 0.00000 -0.00004 -0.00004 -0.00008 4.23361 A1 1.56046 0.00000 0.00009 0.00017 0.00026 1.56072 A2 1.56454 -0.00001 0.00004 0.00000 0.00004 1.56458 A3 1.59292 -0.00001 0.00002 -0.00007 -0.00005 1.59287 A4 1.59294 0.00001 -0.00004 0.00002 -0.00002 1.59291 A5 1.57767 0.00001 -0.00002 -0.00007 -0.00010 1.57757 A6 1.57603 -0.00003 0.00005 -0.00017 -0.00012 1.57591 A7 1.57525 0.00001 -0.00010 -0.00015 -0.00025 1.57501 A8 1.58052 0.00000 -0.00010 -0.00010 -0.00021 1.58031 A9 1.54893 -0.00003 0.00012 0.00004 0.00017 1.54910 A10 1.54843 0.00002 -0.00010 0.00001 -0.00009 1.54834 A11 1.56610 0.00000 0.00006 0.00018 0.00023 1.56634 A12 1.56653 0.00003 -0.00002 0.00014 0.00012 1.56665 A13 2.05713 -0.00004 -0.00007 -0.00027 -0.00034 2.05679 A14 2.03924 0.00003 0.00003 0.00024 0.00027 2.03951 A15 2.09843 0.00002 0.00001 0.00005 0.00005 2.09849 A16 1.72977 0.00000 0.00006 -0.00003 0.00003 1.72980 A17 1.73674 0.00001 0.00001 -0.00006 -0.00005 1.73669 A18 1.73498 -0.00003 -0.00002 0.00007 0.00005 1.73503 A19 2.05589 -0.00003 -0.00002 -0.00017 -0.00019 2.05570 A20 2.04019 0.00001 0.00002 0.00026 0.00028 2.04047 A21 2.09874 0.00003 -0.00007 -0.00002 -0.00009 2.09865 A22 1.72963 0.00001 0.00001 -0.00010 -0.00008 1.72955 A23 1.73671 0.00000 0.00005 -0.00005 0.00000 1.73671 A24 1.73512 -0.00002 0.00003 0.00006 0.00009 1.73521 A25 3.14187 -0.00002 0.00008 -0.00003 0.00005 3.14192 A26 3.14209 -0.00002 0.00013 -0.00032 -0.00019 3.14190 A27 3.14146 0.00000 0.00003 -0.00001 0.00002 3.14147 A28 3.14182 0.00000 -0.00009 -0.00023 -0.00031 3.14151 A29 3.14571 0.00000 -0.00012 -0.00011 -0.00023 3.14548 A30 3.12285 0.00000 0.00004 0.00025 0.00029 3.12313 A31 3.14485 0.00000 -0.00008 -0.00009 -0.00017 3.14468 A32 3.12414 -0.00001 0.00009 0.00009 0.00018 3.12433 D1 2.04021 0.00000 0.00130 0.00249 0.00379 2.04400 D2 -2.18491 0.00000 0.00134 0.00242 0.00377 -2.18114 D3 -0.08253 0.00001 0.00135 0.00280 0.00415 -0.07838 D4 0.47964 0.00001 0.00121 0.00232 0.00353 0.48317 D5 2.53771 0.00000 0.00125 0.00225 0.00351 2.54122 D6 -1.64310 0.00001 0.00126 0.00263 0.00389 -1.63921 D7 -1.09791 0.00000 0.00123 0.00239 0.00362 -1.09430 D8 0.96015 0.00000 0.00127 0.00232 0.00360 0.96375 D9 3.06252 0.00000 0.00128 0.00270 0.00398 3.06651 D10 -2.67854 0.00000 0.00134 0.00249 0.00383 -2.67471 D11 -0.62048 -0.00001 0.00138 0.00243 0.00381 -0.61666 D12 1.48190 0.00000 0.00139 0.00281 0.00420 1.48609 D13 -0.00856 0.00000 0.00018 0.00043 0.00061 -0.00795 D14 -2.04711 0.00001 0.00017 0.00047 0.00064 -2.04648 D15 2.12831 -0.00001 0.00013 -0.00004 0.00009 2.12840 D16 2.03045 -0.00001 0.00023 0.00037 0.00060 2.03105 D17 -0.00810 0.00000 0.00021 0.00042 0.00063 -0.00747 D18 -2.11586 -0.00002 0.00017 -0.00009 0.00008 -2.11578 D19 -2.14661 0.00001 0.00028 0.00094 0.00122 -2.14539 D20 2.09802 0.00002 0.00026 0.00099 0.00125 2.09927 D21 -0.00974 0.00000 0.00023 0.00048 0.00070 -0.00903 D22 -2.04884 0.00000 -0.00112 -0.00205 -0.00317 -2.05201 D23 2.17672 0.00000 -0.00113 -0.00200 -0.00313 2.17359 D24 0.07292 0.00000 -0.00113 -0.00233 -0.00346 0.06946 D25 -0.48829 -0.00001 -0.00103 -0.00188 -0.00291 -0.49120 D26 -2.54592 0.00000 -0.00104 -0.00183 -0.00287 -2.54879 D27 1.63347 -0.00001 -0.00104 -0.00216 -0.00320 1.63027 D28 1.08929 0.00000 -0.00105 -0.00195 -0.00301 1.08628 D29 -0.96834 0.00000 -0.00106 -0.00190 -0.00296 -0.97131 D30 -3.07214 0.00000 -0.00106 -0.00223 -0.00329 -3.07543 D31 2.66991 0.00000 -0.00115 -0.00206 -0.00322 2.66669 D32 0.61228 0.00000 -0.00117 -0.00201 -0.00317 0.60910 D33 -1.49152 0.00000 -0.00116 -0.00234 -0.00350 -1.49502 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011943 0.001800 NO RMS Displacement 0.003080 0.001200 NO Predicted change in Energy=-1.004670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.057556 0.123013 0.018614 2 6 0 0.020201 0.131939 2.078246 3 6 0 2.116897 0.151937 0.076602 4 6 0 0.101711 0.113449 -2.040780 5 6 0 -2.002504 0.093629 -0.005802 6 8 0 3.288312 0.168371 0.126104 7 8 0 0.129663 0.107890 -3.213763 8 8 0 -3.175168 0.076620 -0.004184 9 8 0 0.002395 0.136693 3.250331 10 15 0 0.012571 2.566755 -0.046760 11 15 0 0.082807 -2.321840 -0.024423 12 17 0 1.773236 3.622422 -0.945502 13 17 0 -1.623104 3.517688 -1.249087 14 17 0 -0.195488 3.742408 1.849106 15 17 0 1.867279 -3.332375 -0.928475 16 17 0 -1.532724 -3.332544 -1.205001 17 17 0 -0.074420 -3.485696 1.883404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059990 0.000000 3 C 2.060360 2.898812 0.000000 4 C 2.059889 4.119873 2.923313 0.000000 5 C 2.060414 2.904489 4.120638 2.927328 0.000000 6 O 3.232862 3.806932 1.172576 3.853937 5.292988 7 O 3.233217 5.293195 3.844157 1.173329 3.851928 8 O 3.233138 3.814441 5.293218 3.858370 1.172789 9 O 3.232216 1.172230 3.813648 5.292094 3.824117 10 P 2.445030 3.231724 3.205425 3.162715 3.190385 11 P 2.445362 3.232053 3.204263 3.161753 3.191137 12 Cl 4.014840 4.939601 3.634153 4.038133 5.252773 13 Cl 3.994434 5.023434 5.203205 3.897513 3.662496 14 Cl 4.063834 3.624157 4.623892 5.328121 4.474324 15 Cl 4.013948 4.945051 3.634958 4.028418 5.250147 16 Cl 3.995885 5.019355 5.206136 3.904455 3.660251 17 Cl 4.064189 3.624113 4.615060 5.327671 4.483098 6 7 8 9 10 6 O 0.000000 7 O 4.597329 0.000000 8 O 6.465444 4.606982 0.000000 9 O 4.534209 6.465411 4.548888 0.000000 10 P 4.063570 4.011188 4.045277 4.095866 0.000000 11 P 4.061905 4.009697 4.045667 4.095713 4.889150 12 Cl 3.921003 4.494248 6.159992 5.735085 2.241007 13 Cl 6.101728 4.308000 3.974876 5.858168 2.241717 14 Cl 5.280089 6.240839 5.074562 3.873470 2.240481 15 Cl 3.922588 4.480767 6.156446 5.742355 6.246366 16 Cl 6.104968 4.316856 3.970136 5.851682 6.207349 17 Cl 5.267663 6.239921 5.086032 3.872479 6.353366 11 12 13 14 15 11 P 0.000000 12 Cl 6.248215 0.000000 13 Cl 6.205644 3.411490 0.000000 14 Cl 6.353161 3.420542 3.418682 0.000000 15 Cl 2.241167 6.955453 7.694733 7.875437 0.000000 16 Cl 2.241702 7.705080 6.850970 7.821171 3.411229 17 Cl 2.240331 7.870316 7.826768 7.229199 3.420579 16 17 16 Cl 0.000000 17 Cl 3.418823 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 0.000245 0.054708 0.014047 2 6 0 0.000468 2.112072 0.118014 3 6 0 -0.001019 -0.028539 2.072724 4 6 0 -0.000716 -2.002888 -0.083131 5 6 0 0.000910 0.171495 -2.043055 6 8 0 -0.001831 -0.059415 3.244893 7 8 0 -0.001415 -3.175039 -0.135686 8 8 0 0.000935 0.253454 -3.212977 9 8 0 0.000220 3.282629 0.180617 10 15 0 2.444652 0.001081 0.000873 11 15 0 -2.444499 0.001528 0.000091 12 17 0 3.478646 -1.012585 1.711267 13 17 0 3.424640 -1.082948 -1.699069 14 17 0 3.614682 1.910833 -0.059391 15 17 0 -3.476789 -1.026262 1.703281 16 17 0 -3.426311 -1.069015 -1.707307 17 17 0 -3.614498 1.911581 -0.043281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991625 0.1332174 0.1331143 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9771346881 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12249. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576028144 A.U. after 12 cycles Convg = 0.3835D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12249. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000040897 -0.000085626 -0.000044755 2 6 -0.000007573 -0.000008623 0.000022041 3 6 -0.000001765 0.000022225 0.000017529 4 6 -0.000000764 0.000026334 -0.000024812 5 6 -0.000032369 -0.000003582 0.000006057 6 8 -0.000006572 -0.000002143 0.000001279 7 8 -0.000001222 -0.000000980 0.000023188 8 8 0.000027698 0.000010101 0.000006912 9 8 0.000002614 0.000008843 -0.000028247 10 15 -0.000038206 -0.000031374 0.000020193 11 15 -0.000025934 0.000054036 0.000007009 12 17 0.000011211 -0.000007063 -0.000010256 13 17 0.000011114 0.000009889 0.000002245 14 17 0.000007419 0.000002951 -0.000013448 15 17 -0.000001591 0.000020634 0.000003468 16 17 0.000010501 0.000003200 0.000009025 17 17 0.000004541 -0.000018823 0.000002571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085626 RMS 0.000022358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059541 RMS 0.000020100 Search for a local minimum. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -1.36D-07 DEPred=-1.00D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.73D-02 DXMaxT set to 1.42D+00 ITU= 0 0 0 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00230 0.02129 0.02772 0.03067 Eigenvalues --- 0.03532 0.04395 0.04432 0.04473 0.04545 Eigenvalues --- 0.05347 0.06334 0.07254 0.08588 0.09376 Eigenvalues --- 0.09589 0.10246 0.10326 0.10922 0.11345 Eigenvalues --- 0.11432 0.11591 0.12202 0.12745 0.13532 Eigenvalues --- 0.13695 0.13703 0.13886 0.15236 0.16804 Eigenvalues --- 0.17112 0.17903 0.21561 0.22120 0.24186 Eigenvalues --- 0.25031 0.25143 0.25308 0.27722 0.29008 Eigenvalues --- 0.51060 1.09284 1.09363 1.09445 1.13561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.74876097D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.55830 -1.10067 -0.85952 0.38227 0.01962 Iteration 1 RMS(Cart)= 0.00850000 RMS(Int)= 0.00002436 Iteration 2 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89282 -0.00001 0.00008 -0.00004 0.00004 3.89286 R2 3.89352 -0.00001 0.00004 -0.00005 -0.00001 3.89351 R3 3.89263 0.00000 -0.00003 -0.00006 -0.00009 3.89254 R4 3.89362 0.00000 0.00002 -0.00003 -0.00001 3.89361 R5 4.62044 -0.00003 -0.00017 0.00000 -0.00017 4.62026 R6 4.62106 -0.00006 0.00048 0.00001 0.00049 4.62155 R7 2.21519 -0.00003 0.00000 0.00000 0.00000 2.21520 R8 2.21585 -0.00001 0.00004 0.00001 0.00005 2.21590 R9 2.21727 -0.00002 0.00004 0.00000 0.00004 2.21731 R10 2.21625 -0.00003 -0.00001 -0.00001 -0.00003 2.21622 R11 4.23489 0.00001 -0.00018 0.00007 -0.00011 4.23478 R12 4.23623 -0.00001 -0.00007 0.00003 -0.00003 4.23620 R13 4.23390 -0.00001 0.00004 0.00003 0.00006 4.23396 R14 4.23519 -0.00001 -0.00013 0.00001 -0.00012 4.23507 R15 4.23620 -0.00001 -0.00011 0.00004 -0.00006 4.23614 R16 4.23361 0.00001 -0.00015 0.00004 -0.00011 4.23350 A1 1.56072 -0.00001 0.00048 0.00007 0.00056 1.56128 A2 1.56458 -0.00001 0.00006 -0.00007 -0.00001 1.56457 A3 1.59287 -0.00001 -0.00012 0.00008 -0.00004 1.59283 A4 1.59291 0.00002 -0.00005 0.00006 0.00001 1.59292 A5 1.57757 0.00001 -0.00016 0.00007 -0.00009 1.57748 A6 1.57591 -0.00005 -0.00021 -0.00023 -0.00044 1.57546 A7 1.57501 0.00002 -0.00044 -0.00021 -0.00065 1.57436 A8 1.58031 0.00001 -0.00038 -0.00008 -0.00046 1.57986 A9 1.54910 -0.00005 0.00032 -0.00007 0.00025 1.54935 A10 1.54834 0.00004 -0.00016 -0.00007 -0.00023 1.54811 A11 1.56634 -0.00001 0.00042 0.00023 0.00065 1.56698 A12 1.56665 0.00004 0.00021 0.00021 0.00042 1.56707 A13 2.05679 -0.00005 -0.00060 -0.00051 -0.00111 2.05568 A14 2.03951 0.00003 0.00048 0.00035 0.00083 2.04034 A15 2.09849 0.00003 0.00008 0.00021 0.00029 2.09878 A16 1.72980 0.00000 0.00006 -0.00003 0.00002 1.72982 A17 1.73669 0.00001 -0.00008 -0.00005 -0.00014 1.73655 A18 1.73503 -0.00003 0.00010 0.00002 0.00011 1.73514 A19 2.05570 -0.00005 -0.00034 -0.00043 -0.00076 2.05494 A20 2.04047 0.00001 0.00052 0.00021 0.00074 2.04121 A21 2.09865 0.00005 -0.00017 0.00012 -0.00005 2.09860 A22 1.72955 0.00002 -0.00017 0.00003 -0.00014 1.72941 A23 1.73671 0.00001 -0.00001 0.00000 -0.00001 1.73670 A24 1.73521 -0.00003 0.00016 0.00009 0.00025 1.73547 A25 3.14192 -0.00002 -0.00004 -0.00006 -0.00010 3.14182 A26 3.14190 0.00000 -0.00001 0.00001 0.00001 3.14190 A27 3.14147 0.00000 -0.00003 -0.00011 -0.00014 3.14133 A28 3.14151 0.00002 -0.00023 0.00002 -0.00021 3.14130 A29 3.14548 0.00000 -0.00035 -0.00030 -0.00066 3.14482 A30 3.12313 0.00000 0.00067 -0.00028 0.00038 3.12352 A31 3.14468 0.00000 -0.00024 -0.00029 -0.00053 3.14415 A32 3.12433 -0.00001 0.00045 -0.00027 0.00018 3.12451 D1 2.04400 0.00000 0.00687 0.00360 0.01047 2.05447 D2 -2.18114 0.00000 0.00684 0.00343 0.01027 -2.17087 D3 -0.07838 0.00001 0.00752 0.00399 0.01151 -0.06687 D4 0.48317 0.00001 0.00639 0.00353 0.00992 0.49309 D5 2.54122 0.00001 0.00636 0.00336 0.00972 2.55094 D6 -1.63921 0.00001 0.00704 0.00392 0.01096 -1.62825 D7 -1.09430 0.00000 0.00654 0.00346 0.01000 -1.08429 D8 0.96375 0.00000 0.00652 0.00328 0.00980 0.97355 D9 3.06651 0.00000 0.00720 0.00385 0.01105 3.07755 D10 -2.67471 -0.00001 0.00693 0.00354 0.01047 -2.66424 D11 -0.61666 -0.00001 0.00691 0.00336 0.01027 -0.60639 D12 1.48609 0.00000 0.00759 0.00393 0.01152 1.49761 D13 -0.00795 0.00000 0.00111 0.00062 0.00173 -0.00622 D14 -2.04648 0.00001 0.00114 0.00083 0.00197 -2.04450 D15 2.12840 -0.00001 0.00017 0.00009 0.00025 2.12865 D16 2.03105 -0.00001 0.00112 0.00037 0.00149 2.03255 D17 -0.00747 0.00000 0.00116 0.00058 0.00174 -0.00574 D18 -2.11578 -0.00002 0.00018 -0.00016 0.00002 -2.11576 D19 -2.14539 0.00001 0.00221 0.00124 0.00345 -2.14193 D20 2.09927 0.00002 0.00225 0.00145 0.00370 2.10297 D21 -0.00903 0.00000 0.00127 0.00070 0.00198 -0.00706 D22 -2.05201 0.00000 -0.00575 -0.00298 -0.00873 -2.06074 D23 2.17359 0.00000 -0.00568 -0.00284 -0.00851 2.16507 D24 0.06946 0.00000 -0.00627 -0.00329 -0.00956 0.05990 D25 -0.49120 -0.00001 -0.00527 -0.00291 -0.00818 -0.49938 D26 -2.54879 -0.00001 -0.00520 -0.00277 -0.00797 -2.55676 D27 1.63027 -0.00001 -0.00579 -0.00322 -0.00901 1.62126 D28 1.08628 0.00000 -0.00543 -0.00283 -0.00826 1.07802 D29 -0.97131 0.00000 -0.00536 -0.00269 -0.00805 -0.97936 D30 -3.07543 0.00000 -0.00595 -0.00315 -0.00909 -3.08453 D31 2.66669 0.00001 -0.00581 -0.00291 -0.00873 2.65797 D32 0.60910 0.00001 -0.00574 -0.00277 -0.00851 0.60059 D33 -1.49502 0.00001 -0.00633 -0.00323 -0.00956 -1.50458 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.033109 0.001800 NO RMS Displacement 0.008500 0.001200 NO Predicted change in Energy=-2.412060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.056535 0.123219 0.018800 2 6 0 0.013074 0.131982 2.078336 3 6 0 2.115730 0.152009 0.081744 4 6 0 0.105842 0.113364 -2.040428 5 6 0 -2.003435 0.093515 -0.011704 6 8 0 3.287065 0.168355 0.133729 7 8 0 0.136253 0.107474 -3.213368 8 8 0 -3.176078 0.076075 -0.013716 9 8 0 -0.008793 0.136749 3.250354 10 15 0 0.012941 2.566899 -0.046393 11 15 0 0.083326 -2.321874 -0.024352 12 17 0 1.768664 3.618932 -0.958816 13 17 0 -1.630076 3.520681 -1.236357 14 17 0 -0.177968 3.743436 1.850769 15 17 0 1.863940 -3.329566 -0.938964 16 17 0 -1.537348 -3.335227 -1.195509 17 17 0 -0.060450 -3.485663 1.884505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060013 0.000000 3 C 2.060357 2.899645 0.000000 4 C 2.059842 4.119850 2.923141 0.000000 5 C 2.060410 2.904488 4.120639 2.926631 0.000000 6 O 3.232888 3.808128 1.172602 3.853590 5.293027 7 O 3.233189 5.293194 3.844226 1.173349 3.850859 8 O 3.233120 3.814511 5.293213 3.857454 1.172775 9 O 3.232243 1.172232 3.814960 5.292076 3.823805 10 P 2.444938 3.231609 3.204657 3.163011 3.191332 11 P 2.445620 3.232280 3.203439 3.161559 3.191996 12 Cl 4.013369 4.946232 3.636313 4.027886 5.249220 13 Cl 3.995350 5.017011 5.207340 3.907652 3.658502 14 Cl 4.064120 3.623656 4.613983 5.329107 4.485873 15 Cl 4.013196 4.950971 3.636840 4.019688 5.247274 16 Cl 3.996981 5.014320 5.209335 3.912383 3.657171 17 Cl 4.064304 3.623579 4.606340 5.327828 4.492362 6 7 8 9 10 6 O 0.000000 7 O 4.597214 0.000000 8 O 6.465483 4.605463 0.000000 9 O 4.536191 6.465416 4.548574 0.000000 10 P 4.062676 4.011696 4.046618 4.095686 0.000000 11 P 4.060809 4.009284 4.046478 4.095975 4.889329 12 Cl 3.925007 4.480860 6.155934 5.744743 2.240948 13 Cl 6.106840 4.321860 3.968662 5.848942 2.241699 14 Cl 5.266486 6.242150 5.090629 3.872422 2.240516 15 Cl 3.925736 4.468899 6.152744 5.750900 6.244291 16 Cl 6.108758 4.327225 3.964725 5.844381 6.209585 17 Cl 5.255751 6.240003 5.098662 3.871702 6.353523 11 12 13 14 15 11 P 0.000000 12 Cl 6.245540 0.000000 13 Cl 6.208071 3.411467 0.000000 14 Cl 6.353923 3.420328 3.418857 0.000000 15 Cl 2.241104 6.949179 7.695613 7.872696 0.000000 16 Cl 2.241669 7.703640 6.856656 7.825291 3.410954 17 Cl 2.240270 7.867999 7.828943 7.230132 3.420472 16 17 16 Cl 0.000000 17 Cl 3.419115 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 0.000415 0.054995 0.012233 2 6 0 0.000781 2.113362 0.094546 3 6 0 -0.001015 -0.007736 2.071635 4 6 0 -0.001128 -2.003427 -0.064243 5 6 0 0.000802 0.150149 -2.045978 6 8 0 -0.001932 -0.027270 3.244074 7 8 0 -0.002318 -3.176050 -0.105488 8 8 0 0.000424 0.219637 -3.216692 9 8 0 0.000727 3.284540 0.144245 10 15 0 2.444733 0.001108 0.000871 11 15 0 -2.444596 0.001759 0.000199 12 17 0 3.475116 -1.013077 1.713059 13 17 0 3.427512 -1.083041 -1.697358 14 17 0 3.615594 1.910478 -0.056612 15 17 0 -3.474053 -1.023317 1.706653 16 17 0 -3.429132 -1.071846 -1.703661 17 17 0 -3.614528 1.911760 -0.044122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991663 0.1332154 0.1331097 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9742516807 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12249. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576028448 A.U. after 13 cycles Convg = 0.7980D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12249. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000062492 -0.000169363 -0.000081828 2 6 -0.000013646 0.000005139 0.000029658 3 6 0.000016178 0.000041255 0.000037255 4 6 -0.000008080 0.000047424 -0.000051580 5 6 -0.000042242 -0.000005051 0.000028529 6 8 -0.000025141 -0.000005567 0.000000892 7 8 0.000002437 -0.000000340 0.000044090 8 8 0.000035238 0.000015030 0.000006863 9 8 0.000006703 0.000001976 -0.000040091 10 15 -0.000058697 -0.000036017 0.000028064 11 15 -0.000049755 0.000098919 0.000018132 12 17 0.000024865 -0.000003096 -0.000019309 13 17 0.000015164 0.000016492 -0.000001427 14 17 0.000007900 0.000003316 -0.000017240 15 17 0.000014408 0.000023648 0.000001088 16 17 0.000007925 -0.000000771 0.000010822 17 17 0.000004251 -0.000032994 0.000006083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169363 RMS 0.000039407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000101824 RMS 0.000032043 Search for a local minimum. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.04D-07 DEPred=-2.41D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.78D-02 DXMaxT set to 1.42D+00 ITU= 0 0 0 0 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00230 0.02081 0.02737 0.03065 Eigenvalues --- 0.03530 0.04359 0.04446 0.04471 0.04497 Eigenvalues --- 0.05647 0.06340 0.07261 0.08605 0.09385 Eigenvalues --- 0.09600 0.10171 0.10410 0.10998 0.11359 Eigenvalues --- 0.11441 0.11588 0.12376 0.12808 0.13366 Eigenvalues --- 0.13700 0.13707 0.13826 0.15201 0.16864 Eigenvalues --- 0.17217 0.17977 0.21534 0.22242 0.24208 Eigenvalues --- 0.25031 0.25159 0.25317 0.28105 0.29287 Eigenvalues --- 0.59616 1.09288 1.09379 1.09437 1.14507 Eigenvalue 1 is 6.44D-05 Eigenvector: D3 D12 D9 D6 D1 1 -0.24101 -0.23958 -0.23125 -0.23110 -0.21923 D10 D2 D11 D7 D4 1 -0.21780 -0.21469 -0.21325 -0.20947 -0.20932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.14896505D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24591 1.42463 -1.29601 -0.94633 0.57180 Iteration 1 RMS(Cart)= 0.01240869 RMS(Int)= 0.00005212 Iteration 2 RMS(Cart)= 0.00005775 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89286 -0.00001 0.00012 -0.00008 0.00004 3.89290 R2 3.89351 -0.00001 0.00006 -0.00008 -0.00002 3.89349 R3 3.89254 0.00001 -0.00002 -0.00010 -0.00012 3.89241 R4 3.89361 0.00001 0.00005 -0.00006 -0.00001 3.89360 R5 4.62026 -0.00002 -0.00024 -0.00005 -0.00029 4.61997 R6 4.62155 -0.00009 0.00052 0.00004 0.00056 4.62212 R7 2.21520 -0.00004 0.00000 0.00000 0.00000 2.21519 R8 2.21590 -0.00003 0.00004 0.00002 0.00006 2.21596 R9 2.21731 -0.00004 0.00004 0.00000 0.00004 2.21735 R10 2.21622 -0.00004 -0.00003 -0.00002 -0.00005 2.21617 R11 4.23478 0.00003 -0.00020 0.00011 -0.00009 4.23469 R12 4.23620 0.00000 -0.00009 0.00006 -0.00003 4.23616 R13 4.23396 -0.00001 0.00003 0.00006 0.00008 4.23404 R14 4.23507 0.00000 -0.00017 0.00002 -0.00015 4.23492 R15 4.23614 -0.00001 -0.00016 0.00008 -0.00007 4.23607 R16 4.23350 0.00002 -0.00017 0.00008 -0.00010 4.23340 A1 1.56128 -0.00002 0.00060 0.00010 0.00070 1.56198 A2 1.56457 -0.00002 0.00003 -0.00015 -0.00012 1.56445 A3 1.59283 -0.00001 -0.00014 0.00011 -0.00002 1.59281 A4 1.59292 0.00003 -0.00003 0.00013 0.00011 1.59303 A5 1.57748 0.00002 -0.00017 0.00016 -0.00001 1.57747 A6 1.57546 -0.00008 -0.00035 -0.00040 -0.00076 1.57471 A7 1.57436 0.00005 -0.00059 -0.00032 -0.00091 1.57345 A8 1.57986 0.00002 -0.00047 -0.00011 -0.00058 1.57928 A9 1.54935 -0.00010 0.00034 -0.00012 0.00022 1.54956 A10 1.54811 0.00008 -0.00018 -0.00013 -0.00031 1.54780 A11 1.56698 -0.00002 0.00058 0.00037 0.00094 1.56793 A12 1.56707 0.00005 0.00033 0.00036 0.00069 1.56777 A13 2.05568 -0.00006 -0.00089 -0.00085 -0.00174 2.05394 A14 2.04034 0.00005 0.00070 0.00058 0.00128 2.04161 A15 2.09878 0.00003 0.00016 0.00034 0.00050 2.09928 A16 1.72982 0.00000 0.00005 -0.00006 -0.00001 1.72981 A17 1.73655 0.00002 -0.00012 -0.00010 -0.00022 1.73634 A18 1.73514 -0.00005 0.00013 0.00006 0.00019 1.73533 A19 2.05494 -0.00009 -0.00054 -0.00070 -0.00125 2.05369 A20 2.04121 0.00002 0.00072 0.00034 0.00107 2.04227 A21 2.09860 0.00008 -0.00015 0.00022 0.00007 2.09867 A22 1.72941 0.00004 -0.00021 0.00003 -0.00018 1.72923 A23 1.73670 0.00001 -0.00003 -0.00003 -0.00006 1.73664 A24 1.73547 -0.00005 0.00021 0.00017 0.00038 1.73585 A25 3.14182 0.00000 -0.00007 -0.00005 -0.00013 3.14170 A26 3.14190 0.00001 -0.00008 0.00009 0.00001 3.14192 A27 3.14133 0.00000 -0.00015 0.00009 -0.00006 3.14127 A28 3.14130 0.00003 -0.00021 -0.00005 -0.00026 3.14103 A29 3.14482 0.00001 -0.00048 -0.00043 -0.00091 3.14391 A30 3.12352 0.00000 0.00079 -0.00031 0.00047 3.12399 A31 3.14415 0.00001 -0.00035 -0.00039 -0.00074 3.14341 A32 3.12451 -0.00001 0.00049 -0.00032 0.00017 3.12467 D1 2.05447 0.00000 0.00935 0.00592 0.01526 2.06973 D2 -2.17087 0.00000 0.00925 0.00561 0.01486 -2.15601 D3 -0.06687 0.00001 0.01027 0.00659 0.01686 -0.05001 D4 0.49309 0.00002 0.00875 0.00583 0.01458 0.50767 D5 2.55094 0.00001 0.00866 0.00552 0.01418 2.56511 D6 -1.62825 0.00003 0.00968 0.00650 0.01617 -1.61208 D7 -1.08429 0.00000 0.00891 0.00565 0.01457 -1.06972 D8 0.97355 -0.00001 0.00882 0.00535 0.01417 0.98772 D9 3.07755 0.00000 0.00984 0.00632 0.01616 3.09372 D10 -2.66424 -0.00002 0.00939 0.00577 0.01517 -2.64907 D11 -0.60639 -0.00003 0.00930 0.00547 0.01476 -0.59162 D12 1.49761 -0.00001 0.01032 0.00644 0.01676 1.51437 D13 -0.00622 0.00000 0.00153 0.00100 0.00252 -0.00370 D14 -2.04450 0.00001 0.00164 0.00138 0.00301 -2.04150 D15 2.12865 -0.00001 0.00019 0.00010 0.00029 2.12894 D16 2.03255 -0.00001 0.00145 0.00057 0.00203 2.03458 D17 -0.00574 0.00000 0.00157 0.00095 0.00251 -0.00322 D18 -2.11576 -0.00003 0.00012 -0.00033 -0.00020 -2.11597 D19 -2.14193 0.00002 0.00308 0.00205 0.00513 -2.13681 D20 2.10297 0.00003 0.00319 0.00243 0.00561 2.10858 D21 -0.00706 0.00000 0.00174 0.00115 0.00289 -0.00416 D22 -2.06074 0.00000 -0.00781 -0.00491 -0.01272 -2.07346 D23 2.16507 0.00000 -0.00767 -0.00465 -0.01232 2.15275 D24 0.05990 -0.00001 -0.00855 -0.00545 -0.01400 0.04590 D25 -0.49938 -0.00002 -0.00722 -0.00482 -0.01204 -0.51142 D26 -2.55676 -0.00002 -0.00708 -0.00456 -0.01164 -2.56840 D27 1.62126 -0.00002 -0.00796 -0.00536 -0.01332 1.60794 D28 1.07802 0.00000 -0.00738 -0.00465 -0.01203 1.06599 D29 -0.97936 0.00000 -0.00724 -0.00439 -0.01163 -0.99098 D30 -3.08453 0.00000 -0.00812 -0.00519 -0.01331 -3.09783 D31 2.65797 0.00002 -0.00785 -0.00476 -0.01262 2.64535 D32 0.60059 0.00002 -0.00771 -0.00451 -0.01222 0.58837 D33 -1.50458 0.00001 -0.00859 -0.00531 -0.01390 -1.51848 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.048654 0.001800 NO RMS Displacement 0.012408 0.001200 NO Predicted change in Energy=-4.064397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.054941 0.123420 0.019130 2 6 0 0.002582 0.132037 2.078478 3 6 0 2.113882 0.152173 0.089525 4 6 0 0.111717 0.113282 -2.039839 5 6 0 -2.004871 0.093333 -0.020029 6 8 0 3.285075 0.168476 0.145334 7 8 0 0.145715 0.107151 -3.212699 8 8 0 -3.177460 0.075364 -0.027126 9 8 0 -0.025159 0.136853 3.250370 10 15 0 0.013469 2.566985 -0.045970 11 15 0 0.084077 -2.321940 -0.024288 12 17 0 1.761968 3.613374 -0.978420 13 17 0 -1.639862 3.525068 -1.218024 14 17 0 -0.152221 3.745060 1.852660 15 17 0 1.859115 -3.325124 -0.954363 16 17 0 -1.543860 -3.339173 -1.181855 17 17 0 -0.039887 -3.485980 1.885745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060031 0.000000 3 C 2.060344 2.900677 0.000000 4 C 2.059776 4.119805 2.923074 0.000000 5 C 2.060403 2.904323 4.120629 2.925744 0.000000 6 O 3.232913 3.809611 1.172636 3.853340 5.293063 7 O 3.233145 5.293171 3.844528 1.173369 3.849461 8 O 3.233089 3.814374 5.293185 3.856311 1.172749 9 O 3.232261 1.172230 3.816631 5.292032 3.823174 10 P 2.444785 3.231466 3.203344 3.163199 3.192699 11 P 2.445918 3.232687 3.202232 3.161252 3.193315 12 Cl 4.011088 4.955782 3.639267 4.012553 5.243880 13 Cl 3.996763 5.007715 5.213127 3.922205 3.653112 14 Cl 4.064607 3.623382 4.599207 5.330199 4.502708 15 Cl 4.011881 4.959516 3.639533 4.006781 5.243016 16 Cl 3.998509 5.007050 5.213921 3.923840 3.653008 17 Cl 4.064605 3.623396 4.593613 5.328028 4.506065 6 7 8 9 10 6 O 0.000000 7 O 4.597362 0.000000 8 O 6.465507 4.603518 0.000000 9 O 4.538712 6.465396 4.547830 0.000000 10 P 4.061139 4.012038 4.048526 4.095472 0.000000 11 P 4.059228 4.008771 4.047801 4.096460 4.889483 12 Cl 3.930649 4.460704 6.149831 5.758705 2.240902 13 Cl 6.113956 4.341563 3.960165 5.835564 2.241682 14 Cl 5.246134 6.243478 5.113936 3.871549 2.240560 15 Cl 3.930386 4.451554 6.147372 5.763294 6.240877 16 Cl 6.114217 4.342365 3.957412 5.833852 6.212746 17 Cl 5.238268 6.240126 5.117286 3.871349 6.353957 11 12 13 14 15 11 P 0.000000 12 Cl 6.241285 0.000000 13 Cl 6.211639 3.411401 0.000000 14 Cl 6.355097 3.420010 3.419148 0.000000 15 Cl 2.241022 6.939220 7.696589 7.868441 0.000000 16 Cl 2.241630 7.701155 6.865007 7.831430 3.410600 17 Cl 2.240220 7.864538 7.832503 7.231989 3.420277 16 17 16 Cl 0.000000 17 Cl 3.419600 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 0.000598 0.055544 0.009186 2 6 0 0.001199 2.115172 0.049953 3 6 0 -0.000909 0.032930 2.069406 4 6 0 -0.001589 -2.003910 -0.027173 5 6 0 0.000652 0.109397 -2.050513 6 8 0 -0.001887 0.035817 3.242038 7 8 0 -0.003216 -3.177123 -0.046237 8 8 0 -0.000224 0.155229 -3.222366 9 8 0 0.001424 3.287131 0.075202 10 15 0 2.444764 0.001184 0.000811 11 15 0 -2.444719 0.002050 0.000316 12 17 0 3.469566 -1.005552 1.720667 13 17 0 3.431787 -1.091505 -1.689442 14 17 0 3.617022 1.909590 -0.061656 15 17 0 -3.469651 -1.010892 1.716603 16 17 0 -3.433215 -1.084426 -1.693009 17 17 0 -3.614963 1.911530 -0.054450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991715 0.1332148 0.1331054 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9745442680 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576028707 A.U. after 14 cycles Convg = 0.3890D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12248. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000082142 -0.000261012 -0.000113654 2 6 -0.000018498 0.000017606 0.000031099 3 6 0.000037973 0.000057060 0.000054600 4 6 -0.000014815 0.000076173 -0.000083486 5 6 -0.000046993 -0.000013545 0.000052867 6 8 -0.000043779 -0.000007998 0.000001946 7 8 0.000006036 -0.000003104 0.000065079 8 8 0.000035681 0.000022613 0.000007789 9 8 0.000010582 -0.000005803 -0.000043548 10 15 -0.000080886 -0.000030765 0.000029917 11 15 -0.000079806 0.000149032 0.000030826 12 17 0.000041230 0.000001969 -0.000029240 13 17 0.000019526 0.000024525 -0.000002551 14 17 0.000007610 -0.000000643 -0.000021776 15 17 0.000036311 0.000025683 -0.000002953 16 17 0.000005050 -0.000007582 0.000016862 17 17 0.000002638 -0.000044210 0.000006226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261012 RMS 0.000058035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152527 RMS 0.000045108 Search for a local minimum. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.60D-07 DEPred=-4.06D-07 R= 6.39D-01 Trust test= 6.39D-01 RLast= 6.96D-02 DXMaxT set to 1.42D+00 ITU= 0 0 0 0 0 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00230 0.01968 0.02679 0.03065 Eigenvalues --- 0.03522 0.04369 0.04447 0.04465 0.04509 Eigenvalues --- 0.05669 0.06337 0.07283 0.08492 0.09343 Eigenvalues --- 0.09513 0.10062 0.10487 0.11033 0.11380 Eigenvalues --- 0.11444 0.11590 0.12383 0.12960 0.13219 Eigenvalues --- 0.13700 0.13713 0.13809 0.15084 0.16929 Eigenvalues --- 0.17380 0.18192 0.21497 0.22420 0.24207 Eigenvalues --- 0.25029 0.25180 0.25331 0.28027 0.29869 Eigenvalues --- 0.56495 1.09307 1.09394 1.09472 1.12524 Eigenvalue 1 is 3.82D-05 Eigenvector: D3 D12 D6 D9 D1 1 -0.24218 -0.23987 -0.23314 -0.23235 -0.21881 D10 D2 D11 D4 D7 1 -0.21650 -0.21363 -0.21131 -0.20977 -0.20898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.30819487D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.89990 -4.12856 3.49171 -1.09266 -0.17039 Iteration 1 RMS(Cart)= 0.01658925 RMS(Int)= 0.00009359 Iteration 2 RMS(Cart)= 0.00010317 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89290 -0.00001 0.00004 -0.00005 -0.00002 3.89288 R2 3.89349 0.00000 0.00000 -0.00006 -0.00006 3.89343 R3 3.89241 0.00002 -0.00006 -0.00007 -0.00013 3.89228 R4 3.89360 0.00001 0.00001 -0.00003 -0.00003 3.89357 R5 4.61997 0.00000 -0.00025 -0.00013 -0.00038 4.61960 R6 4.62212 -0.00012 0.00044 -0.00023 0.00021 4.62232 R7 2.21519 -0.00004 -0.00001 -0.00001 -0.00002 2.21518 R8 2.21596 -0.00004 0.00004 0.00003 0.00006 2.21603 R9 2.21735 -0.00006 0.00002 0.00000 0.00002 2.21736 R10 2.21617 -0.00004 -0.00004 -0.00004 -0.00008 2.21609 R11 4.23469 0.00005 -0.00006 0.00012 0.00006 4.23475 R12 4.23616 0.00000 -0.00002 -0.00003 -0.00005 4.23612 R13 4.23404 -0.00002 0.00006 -0.00004 0.00003 4.23407 R14 4.23492 0.00002 -0.00010 0.00001 -0.00010 4.23482 R15 4.23607 -0.00001 -0.00004 -0.00006 -0.00010 4.23597 R16 4.23340 0.00003 -0.00005 0.00004 -0.00001 4.23340 A1 1.56198 -0.00003 0.00047 0.00027 0.00074 1.56272 A2 1.56445 -0.00003 -0.00014 -0.00024 -0.00038 1.56407 A3 1.59281 0.00000 -0.00003 0.00004 0.00001 1.59282 A4 1.59303 0.00003 0.00014 0.00006 0.00020 1.59323 A5 1.57747 0.00003 0.00006 0.00013 0.00019 1.57766 A6 1.57471 -0.00011 -0.00059 -0.00071 -0.00129 1.57342 A7 1.57345 0.00007 -0.00063 -0.00051 -0.00114 1.57231 A8 1.57928 0.00003 -0.00039 -0.00017 -0.00056 1.57873 A9 1.54956 -0.00015 0.00012 -0.00011 0.00001 1.54958 A10 1.54780 0.00012 -0.00023 0.00000 -0.00024 1.54757 A11 1.56793 -0.00002 0.00068 0.00063 0.00131 1.56923 A12 1.56777 0.00006 0.00053 0.00058 0.00111 1.56888 A13 2.05394 -0.00008 -0.00130 -0.00127 -0.00257 2.05136 A14 2.04161 0.00008 0.00095 0.00104 0.00198 2.04360 A15 2.09928 0.00003 0.00037 0.00030 0.00067 2.09995 A16 1.72981 -0.00001 -0.00002 -0.00007 -0.00009 1.72972 A17 1.73634 0.00003 -0.00017 -0.00016 -0.00033 1.73600 A18 1.73533 -0.00006 0.00017 0.00015 0.00031 1.73564 A19 2.05369 -0.00012 -0.00092 -0.00105 -0.00197 2.05172 A20 2.04227 0.00003 0.00077 0.00085 0.00162 2.04390 A21 2.09867 0.00010 0.00010 0.00016 0.00026 2.09893 A22 1.72923 0.00005 -0.00015 -0.00002 -0.00017 1.72906 A23 1.73664 0.00001 -0.00009 -0.00011 -0.00020 1.73643 A24 1.73585 -0.00008 0.00029 0.00018 0.00047 1.73632 A25 3.14170 0.00001 0.00007 -0.00025 -0.00019 3.14151 A26 3.14192 0.00002 -0.00014 0.00025 0.00011 3.14203 A27 3.14127 -0.00001 0.00019 0.00000 0.00019 3.14146 A28 3.14103 0.00005 -0.00040 0.00025 -0.00015 3.14088 A29 3.14391 0.00002 -0.00060 -0.00060 -0.00119 3.14271 A30 3.12399 -0.00001 0.00047 -0.00010 0.00037 3.12435 A31 3.14341 0.00001 -0.00046 -0.00042 -0.00088 3.14253 A32 3.12467 -0.00001 0.00022 -0.00023 -0.00001 3.12466 D1 2.06973 0.00000 0.01104 0.00916 0.02020 2.08993 D2 -2.15601 -0.00001 0.01072 0.00888 0.01959 -2.13641 D3 -0.05001 0.00001 0.01225 0.01039 0.02264 -0.02737 D4 0.50767 0.00003 0.01059 0.00890 0.01949 0.52716 D5 2.56511 0.00002 0.01026 0.00862 0.01888 2.58399 D6 -1.61208 0.00004 0.01179 0.01014 0.02193 -1.59015 D7 -1.06972 0.00000 0.01052 0.00875 0.01927 -1.05045 D8 0.98772 -0.00001 0.01019 0.00847 0.01866 1.00638 D9 3.09372 0.00000 0.01172 0.00999 0.02171 3.11543 D10 -2.64907 -0.00003 0.01092 0.00894 0.01986 -2.62921 D11 -0.59162 -0.00004 0.01059 0.00865 0.01925 -0.57238 D12 1.51437 -0.00003 0.01212 0.01017 0.02229 1.53667 D13 -0.00370 0.00000 0.00180 0.00158 0.00337 -0.00032 D14 -2.04150 0.00001 0.00220 0.00184 0.00403 -2.03746 D15 2.12894 -0.00002 0.00014 -0.00016 -0.00002 2.12892 D16 2.03458 -0.00002 0.00140 0.00122 0.00263 2.03721 D17 -0.00322 -0.00001 0.00180 0.00149 0.00329 0.00007 D18 -2.11597 -0.00004 -0.00025 -0.00052 -0.00077 -2.11673 D19 -2.13681 0.00002 0.00374 0.00352 0.00726 -2.12954 D20 2.10858 0.00003 0.00414 0.00378 0.00792 2.11650 D21 -0.00416 0.00000 0.00209 0.00178 0.00387 -0.00030 D22 -2.07346 0.00000 -0.00923 -0.00757 -0.01680 -2.09026 D23 2.15275 0.00000 -0.00890 -0.00737 -0.01627 2.13648 D24 0.04590 -0.00001 -0.01018 -0.00864 -0.01882 0.02708 D25 -0.51142 -0.00003 -0.00877 -0.00731 -0.01608 -0.52750 D26 -2.56840 -0.00003 -0.00844 -0.00711 -0.01556 -2.58395 D27 1.60794 -0.00003 -0.00973 -0.00838 -0.01811 1.58983 D28 1.06599 0.00000 -0.00870 -0.00716 -0.01587 1.05013 D29 -0.99098 0.00000 -0.00837 -0.00697 -0.01534 -1.00632 D30 -3.09783 0.00000 -0.00966 -0.00823 -0.01789 -3.11572 D31 2.64535 0.00003 -0.00910 -0.00734 -0.01645 2.62890 D32 0.58837 0.00003 -0.00877 -0.00715 -0.01592 0.57245 D33 -1.51848 0.00003 -0.01006 -0.00841 -0.01847 -1.53695 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.065785 0.001800 NO RMS Displacement 0.016588 0.001200 NO Predicted change in Energy=-6.038890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.052506 0.123442 0.019515 2 6 0 -0.011670 0.131966 2.078520 3 6 0 2.111035 0.152505 0.100202 4 6 0 0.119180 0.113315 -2.039088 5 6 0 -2.007047 0.092996 -0.030690 6 8 0 3.281985 0.168851 0.161552 7 8 0 0.158012 0.107406 -3.211809 8 8 0 -3.179533 0.074641 -0.044072 9 8 0 -0.047195 0.136931 3.250192 10 15 0 0.014150 2.566857 -0.045646 11 15 0 0.085038 -2.321978 -0.024250 12 17 0 1.753188 3.605022 -1.004677 13 17 0 -1.652040 3.531381 -1.193919 14 17 0 -0.117409 3.747044 1.854359 15 17 0 1.852981 -3.318377 -0.974784 16 17 0 -1.551949 -3.344987 -1.163720 17 17 0 -0.012009 -3.486657 1.886948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060023 0.000000 3 C 2.060315 2.901730 0.000000 4 C 2.059707 4.119729 2.923283 0.000000 5 C 2.060389 2.903759 4.120590 2.924878 0.000000 6 O 3.232920 3.811074 1.172670 3.853471 5.293067 7 O 3.233085 5.293107 3.845224 1.173378 3.848013 8 O 3.233033 3.813665 5.293107 3.855269 1.172707 9 O 3.232244 1.172221 3.818460 5.291950 3.821929 10 P 2.444585 3.231323 3.201139 3.163023 3.194597 11 P 2.446028 3.233084 3.200503 3.160916 3.195146 12 Cl 4.007829 4.968194 3.642620 3.991493 5.236635 13 Cl 3.998993 4.995568 5.220372 3.941410 3.647139 14 Cl 4.065220 3.623565 4.578618 5.330938 4.525065 15 Cl 4.009546 4.970357 3.642692 3.989400 5.237231 16 Cl 4.000540 4.997378 5.219904 3.939390 3.648369 17 Cl 4.065008 3.623691 4.576383 5.328299 4.524536 6 7 8 9 10 6 O 0.000000 7 O 4.598102 0.000000 8 O 6.465475 4.601613 0.000000 9 O 4.541383 6.465326 4.546163 0.000000 10 P 4.058584 4.011756 4.051020 4.095224 0.000000 11 P 4.056997 4.008462 4.049889 4.097034 4.889396 12 Cl 3.937586 4.432757 6.141506 5.776933 2.240933 13 Cl 6.122786 4.367124 3.950245 5.817899 2.241657 14 Cl 5.217753 6.244108 5.144627 3.871202 2.240573 15 Cl 3.936250 4.428678 6.140439 5.779294 6.235429 16 Cl 6.121301 4.363216 3.949240 5.819850 6.217127 17 Cl 5.214416 6.240474 5.142459 3.871700 6.354577 11 12 13 14 15 11 P 0.000000 12 Cl 6.234845 0.000000 13 Cl 6.216702 3.411278 0.000000 14 Cl 6.356350 3.419560 3.419591 0.000000 15 Cl 2.240970 6.924183 7.697557 7.861721 0.000000 16 Cl 2.241577 7.697523 6.877163 7.839873 3.410272 17 Cl 2.240217 7.859347 7.838004 7.234543 3.419944 16 17 16 Cl 0.000000 17 Cl 3.420243 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 0.000665 0.056193 0.004669 2 6 0 0.001500 2.116151 -0.011654 3 6 0 -0.000564 0.089157 2.064720 4 6 0 -0.001812 -2.003427 0.023477 5 6 0 0.000398 0.053722 -2.055718 6 8 0 -0.001514 0.123356 3.236891 7 8 0 -0.003375 -3.176747 0.035038 8 8 0 -0.000840 0.067506 -3.228343 9 8 0 0.002076 3.288343 -0.019948 10 15 0 2.444631 0.001345 0.000598 11 15 0 -2.444765 0.002274 0.000368 12 17 0 3.461390 -0.993817 1.731965 13 17 0 3.438094 -1.104198 -1.677447 14 17 0 3.618641 1.908420 -0.069612 15 17 0 -3.462793 -0.992894 1.731034 16 17 0 -3.439068 -1.102795 -1.677384 17 17 0 -3.615901 1.910715 -0.069419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991780 0.1332206 0.1331072 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9875864730 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576028592 A.U. after 14 cycles Convg = 0.4153D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12248. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000087986 -0.000305136 -0.000126121 2 6 -0.000021092 0.000027865 0.000025151 3 6 0.000059792 0.000047090 0.000066779 4 6 -0.000019355 0.000107241 -0.000105425 5 6 -0.000039604 -0.000028551 0.000072053 6 8 -0.000053011 -0.000002403 0.000002585 7 8 0.000007488 -0.000014087 0.000070449 8 8 0.000019785 0.000028934 0.000007894 9 8 0.000013806 -0.000014441 -0.000030580 10 15 -0.000090411 -0.000003986 0.000015477 11 15 -0.000097767 0.000167467 0.000039530 12 17 0.000051967 0.000006503 -0.000036205 13 17 0.000022608 0.000028499 0.000003061 14 17 0.000002785 -0.000007647 -0.000021986 15 17 0.000056756 0.000022729 -0.000009627 16 17 0.000001409 -0.000014553 0.000026717 17 17 -0.000003142 -0.000045524 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305136 RMS 0.000067223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000181536 RMS 0.000051502 Search for a local minimum. Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 1.16D-07 DEPred=-6.04D-07 R=-1.91D-01 Trust test=-1.91D-01 RLast= 9.26D-02 DXMaxT set to 7.11D-01 ITU= -1 0 0 0 0 0 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00230 0.02003 0.02694 0.03062 Eigenvalues --- 0.03520 0.04380 0.04451 0.04459 0.04508 Eigenvalues --- 0.05768 0.06349 0.07286 0.08418 0.08923 Eigenvalues --- 0.09481 0.09917 0.10575 0.10940 0.11334 Eigenvalues --- 0.11424 0.11584 0.12156 0.12949 0.13277 Eigenvalues --- 0.13700 0.13717 0.13844 0.15101 0.16912 Eigenvalues --- 0.17534 0.18429 0.20809 0.22670 0.24177 Eigenvalues --- 0.25031 0.25209 0.25365 0.27457 0.31043 Eigenvalues --- 0.51011 1.09305 1.09388 1.09654 1.10972 Eigenvalue 1 is 2.87D-05 Eigenvector: D3 D12 D6 D9 D1 1 -0.24350 -0.23928 -0.23625 -0.23348 -0.21789 D10 D2 D4 D11 D7 1 -0.21366 -0.21283 -0.21063 -0.20860 -0.20786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.28134320D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.64901 -4.60313 0.00000 3.97467 -2.02054 Iteration 1 RMS(Cart)= 0.01606105 RMS(Int)= 0.00008832 Iteration 2 RMS(Cart)= 0.00009627 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89288 -0.00001 -0.00009 0.00002 -0.00007 3.89281 R2 3.89343 0.00001 -0.00003 0.00006 0.00003 3.89346 R3 3.89228 0.00003 0.00005 0.00005 0.00011 3.89239 R4 3.89357 0.00002 0.00000 0.00002 0.00003 3.89360 R5 4.61960 0.00002 -0.00024 0.00031 0.00007 4.61966 R6 4.62232 -0.00013 -0.00095 0.00000 -0.00095 4.62137 R7 2.21518 -0.00003 -0.00004 0.00002 -0.00002 2.21516 R8 2.21603 -0.00005 -0.00001 0.00004 0.00003 2.21605 R9 2.21736 -0.00007 -0.00006 0.00001 -0.00005 2.21731 R10 2.21609 -0.00002 -0.00008 -0.00001 -0.00008 2.21601 R11 4.23475 0.00006 0.00037 0.00004 0.00040 4.23515 R12 4.23612 -0.00001 -0.00005 -0.00008 -0.00013 4.23599 R13 4.23407 -0.00002 -0.00017 -0.00003 -0.00021 4.23386 R14 4.23482 0.00004 0.00015 0.00004 0.00019 4.23501 R15 4.23597 -0.00001 -0.00010 0.00000 -0.00010 4.23587 R16 4.23340 0.00002 0.00023 -0.00014 0.00010 4.23349 A1 1.56272 -0.00004 0.00002 0.00014 0.00016 1.56288 A2 1.56407 -0.00004 -0.00066 -0.00028 -0.00094 1.56313 A3 1.59282 0.00001 0.00004 0.00017 0.00020 1.59302 A4 1.59323 0.00003 0.00027 -0.00017 0.00009 1.59332 A5 1.57766 0.00004 0.00051 0.00026 0.00078 1.57844 A6 1.57342 -0.00011 -0.00132 -0.00037 -0.00170 1.57172 A7 1.57231 0.00006 -0.00048 -0.00049 -0.00098 1.57133 A8 1.57873 0.00004 0.00012 -0.00012 0.00000 1.57873 A9 1.54958 -0.00018 -0.00054 -0.00005 -0.00058 1.54900 A10 1.54757 0.00015 0.00023 0.00004 0.00028 1.54785 A11 1.56923 -0.00001 0.00083 0.00049 0.00132 1.57055 A12 1.56888 0.00006 0.00101 0.00038 0.00140 1.57028 A13 2.05136 -0.00008 -0.00192 -0.00108 -0.00300 2.04836 A14 2.04360 0.00010 0.00169 0.00090 0.00260 2.04620 A15 2.09995 0.00001 0.00033 0.00013 0.00046 2.10041 A16 1.72972 -0.00001 -0.00020 0.00015 -0.00004 1.72968 A17 1.73600 0.00004 -0.00029 0.00006 -0.00023 1.73577 A18 1.73564 -0.00006 0.00034 -0.00015 0.00019 1.73584 A19 2.05172 -0.00014 -0.00169 -0.00089 -0.00257 2.04915 A20 2.04390 0.00005 0.00134 0.00076 0.00210 2.04600 A21 2.09893 0.00011 0.00048 0.00009 0.00057 2.09950 A22 1.72906 0.00006 0.00000 0.00020 0.00020 1.72926 A23 1.73643 0.00002 -0.00039 0.00012 -0.00027 1.73616 A24 1.73632 -0.00010 0.00020 -0.00025 -0.00005 1.73627 A25 3.14151 0.00003 0.00004 -0.00011 -0.00007 3.14144 A26 3.14203 0.00000 -0.00013 0.00015 0.00002 3.14205 A27 3.14146 -0.00003 0.00093 -0.00093 0.00001 3.14147 A28 3.14088 0.00006 -0.00010 0.00061 0.00051 3.14139 A29 3.14271 0.00002 -0.00055 -0.00054 -0.00109 3.14162 A30 3.12435 -0.00001 -0.00012 -0.00039 -0.00051 3.12385 A31 3.14253 0.00002 -0.00022 -0.00060 -0.00081 3.14172 A32 3.12466 -0.00001 -0.00035 -0.00039 -0.00074 3.12392 D1 2.08993 0.00000 0.01088 0.00813 0.01900 2.10893 D2 -2.13641 0.00000 0.01040 0.00819 0.01860 -2.11782 D3 -0.02737 0.00001 0.01292 0.00898 0.02190 -0.00547 D4 0.52716 0.00004 0.01088 0.00799 0.01887 0.54603 D5 2.58399 0.00003 0.01041 0.00806 0.01847 2.60247 D6 -1.59015 0.00004 0.01292 0.00885 0.02177 -1.56837 D7 -1.05045 0.00000 0.01034 0.00772 0.01805 -1.03240 D8 1.00638 -0.00001 0.00987 0.00779 0.01766 1.02404 D9 3.11543 0.00000 0.01238 0.00858 0.02096 3.13639 D10 -2.62921 -0.00004 0.01023 0.00786 0.01808 -2.61113 D11 -0.57238 -0.00004 0.00976 0.00792 0.01769 -0.55469 D12 1.53667 -0.00004 0.01227 0.00871 0.02099 1.55765 D13 -0.00032 0.00000 0.00185 0.00135 0.00321 0.00289 D14 -2.03746 0.00001 0.00224 0.00119 0.00345 -2.03401 D15 2.12892 -0.00002 -0.00093 0.00020 -0.00072 2.12820 D16 2.03721 -0.00001 0.00129 0.00141 0.00268 2.03989 D17 0.00007 -0.00001 0.00168 0.00124 0.00292 0.00299 D18 -2.11673 -0.00004 -0.00150 0.00025 -0.00125 -2.11799 D19 -2.12954 0.00003 0.00494 0.00277 0.00770 -2.12185 D20 2.11650 0.00003 0.00533 0.00261 0.00794 2.12444 D21 -0.00030 0.00000 0.00215 0.00162 0.00376 0.00347 D22 -2.09026 0.00000 -0.00900 -0.00676 -0.01575 -2.10601 D23 2.13648 0.00000 -0.00871 -0.00694 -0.01565 2.12083 D24 0.02708 0.00000 -0.01080 -0.00739 -0.01819 0.00889 D25 -0.52750 -0.00003 -0.00899 -0.00663 -0.01561 -0.54311 D26 -2.58395 -0.00004 -0.00869 -0.00681 -0.01551 -2.59946 D27 1.58983 -0.00004 -0.01079 -0.00726 -0.01805 1.57179 D28 1.05013 0.00001 -0.00846 -0.00636 -0.01481 1.03532 D29 -1.00632 0.00000 -0.00817 -0.00653 -0.01470 -1.02103 D30 -3.11572 0.00000 -0.01026 -0.00698 -0.01725 -3.13297 D31 2.62890 0.00004 -0.00836 -0.00649 -0.01484 2.61406 D32 0.57245 0.00004 -0.00807 -0.00667 -0.01474 0.55771 D33 -1.53695 0.00004 -0.01016 -0.00712 -0.01728 -1.55422 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.064201 0.001800 NO RMS Displacement 0.016061 0.001200 NO Predicted change in Energy=-1.332146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.049689 0.123004 0.019474 2 6 0 -0.025767 0.131334 2.078061 3 6 0 2.107764 0.152980 0.111103 4 6 0 0.125696 0.113806 -2.038866 5 6 0 -2.009627 0.092476 -0.040079 6 8 0 3.278352 0.169830 0.179144 7 8 0 0.169106 0.108425 -3.211401 8 8 0 -3.182016 0.074670 -0.058129 9 8 0 -0.068683 0.136255 3.249478 10 15 0 0.014759 2.566496 -0.046047 11 15 0 0.085934 -2.321860 -0.024417 12 17 0 1.745487 3.595399 -1.030262 13 17 0 -1.662445 3.538780 -1.171375 14 17 0 -0.083436 3.748466 1.854738 15 17 0 1.848054 -3.310209 -0.994213 16 17 0 -1.558917 -3.351932 -1.145954 17 17 0 0.015270 -3.487560 1.887376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059987 0.000000 3 C 2.060332 2.901956 0.000000 4 C 2.059764 4.119750 2.924466 0.000000 5 C 2.060403 2.902365 4.120609 2.924929 0.000000 6 O 3.232948 3.811112 1.172685 3.855120 5.293086 7 O 3.233114 5.293100 3.847001 1.173350 3.847651 8 O 3.232998 3.811617 5.293066 3.855621 1.172664 9 O 3.232199 1.172212 3.819240 5.291963 3.819733 10 P 2.444620 3.231639 3.198504 3.162170 3.196709 11 P 2.445526 3.232809 3.198593 3.161021 3.196973 12 Cl 4.004398 4.979835 3.644751 3.970201 5.229896 13 Cl 4.002131 4.984801 5.227129 3.959853 3.643814 14 Cl 4.065697 3.624478 4.557317 5.330539 4.546076 15 Cl 4.006074 4.979387 3.644565 3.972619 5.231667 16 Cl 4.002626 4.987782 5.225816 3.955572 3.645551 17 Cl 4.065269 3.624147 4.559299 5.328922 4.542240 6 7 8 9 10 6 O 0.000000 7 O 4.600758 0.000000 8 O 6.465425 4.601553 0.000000 9 O 4.542105 6.465313 4.542785 0.000000 10 P 4.055337 4.010661 4.053235 4.095549 0.000000 11 P 4.054811 4.008749 4.052653 4.096904 4.888922 12 Cl 3.942951 4.404694 6.133585 5.794227 2.241147 13 Cl 6.130678 4.391313 3.943155 5.801827 2.241587 14 Cl 5.188050 6.243352 5.172720 3.872155 2.240464 15 Cl 3.941218 4.407022 6.134759 5.793177 6.228615 16 Cl 6.128447 4.384769 3.944543 5.805865 6.222061 17 Cl 5.190594 6.241177 5.166925 3.872261 6.355291 11 12 13 14 15 11 P 0.000000 12 Cl 6.227342 0.000000 13 Cl 6.222495 3.411322 0.000000 14 Cl 6.356789 3.419300 3.419737 0.000000 15 Cl 2.241072 6.906464 7.698289 7.853156 0.000000 16 Cl 2.241523 7.694015 6.891537 7.848366 3.410603 17 Cl 2.240268 7.853316 7.844753 7.236773 3.419664 16 17 16 Cl 0.000000 17 Cl 3.420168 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 0.000363 0.056427 0.000834 2 6 0 0.000889 2.116204 -0.028563 3 6 0 0.000044 0.102129 2.060659 4 6 0 -0.001040 -2.003119 0.030775 5 6 0 0.000009 0.042819 -2.059523 6 8 0 -0.000406 0.144043 3.232595 7 8 0 -0.001983 -3.176343 0.047942 8 8 0 -0.000686 0.050920 -3.232159 9 8 0 0.001369 3.288297 -0.045267 10 15 0 2.444365 0.001471 0.000177 11 15 0 -2.444557 0.001963 0.000347 12 17 0 3.452264 -1.017080 1.723381 13 17 0 3.445765 -1.082173 -1.687314 14 17 0 3.619408 1.908687 -0.038313 15 17 0 -3.454197 -1.010938 1.725763 16 17 0 -3.445769 -1.086619 -1.683990 17 17 0 -3.617362 1.910183 -0.044697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991783 0.1332310 0.1331202 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 996.0061943078 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030074 A.U. after 13 cycles Convg = 0.6698D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000048146 -0.000167095 -0.000078577 2 6 -0.000018196 0.000017498 0.000012064 3 6 0.000051126 0.000012864 0.000055308 4 6 -0.000016212 0.000057028 -0.000055163 5 6 -0.000003768 -0.000018778 0.000055277 6 8 -0.000040020 0.000004689 -0.000001798 7 8 0.000006900 -0.000005700 0.000026950 8 8 -0.000009915 0.000013166 0.000002828 9 8 0.000012554 -0.000010846 -0.000011967 10 15 -0.000058074 0.000019906 -0.000006556 11 15 -0.000076575 0.000095842 0.000025239 12 17 0.000032631 0.000010308 -0.000029411 13 17 0.000023475 0.000011974 0.000005490 14 17 -0.000001756 -0.000007706 -0.000004440 15 17 0.000046535 0.000004626 -0.000015716 16 17 0.000005430 -0.000007238 0.000018348 17 17 -0.000002281 -0.000030539 0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167095 RMS 0.000040167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112115 RMS 0.000030778 Search for a local minimum. Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.48D-06 DEPred=-1.33D-07 R= 1.11D+01 SS= 1.41D+00 RLast= 8.85D-02 DXNew= 1.1958D+00 2.6555D-01 Trust test= 1.11D+01 RLast= 8.85D-02 DXMaxT set to 7.11D-01 ITU= 1 -1 0 0 0 0 0 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00230 0.01810 0.02774 0.03015 Eigenvalues --- 0.03523 0.03846 0.04443 0.04461 0.04476 Eigenvalues --- 0.05670 0.06313 0.07211 0.07784 0.08567 Eigenvalues --- 0.09387 0.09708 0.10022 0.10729 0.11141 Eigenvalues --- 0.11444 0.11576 0.11630 0.12828 0.13476 Eigenvalues --- 0.13697 0.13714 0.13871 0.15133 0.16362 Eigenvalues --- 0.17365 0.18149 0.19018 0.22406 0.24057 Eigenvalues --- 0.24760 0.25089 0.25251 0.25548 0.29311 Eigenvalues --- 0.32756 1.09248 1.09344 1.09418 1.10347 Eigenvalue 1 is 6.24D-05 Eigenvector: D3 D6 D12 D9 D1 1 -0.24353 -0.23950 -0.23641 -0.23338 -0.21653 D4 D2 D10 D5 D7 1 -0.21250 -0.21250 -0.20941 -0.20847 -0.20638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.22042050D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30060 -2.09972 2.61400 -3.59141 1.77653 Iteration 1 RMS(Cart)= 0.01742918 RMS(Int)= 0.00010347 Iteration 2 RMS(Cart)= 0.00011279 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89281 0.00000 -0.00009 0.00000 -0.00009 3.89272 R2 3.89346 0.00001 0.00005 0.00007 0.00012 3.89358 R3 3.89239 0.00003 0.00018 0.00006 0.00024 3.89263 R4 3.89360 0.00001 0.00005 -0.00002 0.00003 3.89363 R5 4.61966 0.00004 0.00017 0.00026 0.00043 4.62009 R6 4.62137 -0.00006 -0.00125 0.00028 -0.00096 4.62041 R7 2.21516 -0.00001 -0.00002 0.00001 -0.00001 2.21515 R8 2.21605 -0.00004 0.00001 -0.00001 0.00000 2.21606 R9 2.21731 -0.00003 -0.00008 0.00003 -0.00005 2.21726 R10 2.21601 0.00001 -0.00008 0.00003 -0.00006 2.21596 R11 4.23515 0.00004 0.00051 0.00015 0.00066 4.23581 R12 4.23599 -0.00002 -0.00014 -0.00022 -0.00036 4.23563 R13 4.23386 -0.00001 -0.00025 0.00010 -0.00016 4.23371 R14 4.23501 0.00004 0.00026 0.00027 0.00053 4.23555 R15 4.23587 -0.00001 -0.00007 -0.00013 -0.00020 4.23566 R16 4.23349 0.00002 0.00016 0.00006 0.00022 4.23371 A1 1.56288 -0.00003 -0.00010 -0.00010 -0.00019 1.56269 A2 1.56313 -0.00003 -0.00112 -0.00020 -0.00132 1.56181 A3 1.59302 0.00002 0.00028 0.00013 0.00041 1.59343 A4 1.59332 0.00002 0.00013 0.00014 0.00027 1.59359 A5 1.57844 0.00003 0.00101 0.00022 0.00123 1.57968 A6 1.57172 -0.00005 -0.00176 -0.00010 -0.00186 1.56986 A7 1.57133 0.00003 -0.00085 -0.00021 -0.00106 1.57028 A8 1.57873 0.00003 0.00021 0.00007 0.00028 1.57901 A9 1.54900 -0.00011 -0.00080 -0.00008 -0.00089 1.54811 A10 1.54785 0.00008 0.00040 -0.00019 0.00021 1.54805 A11 1.57055 0.00001 0.00123 0.00030 0.00152 1.57207 A12 1.57028 0.00002 0.00144 0.00004 0.00147 1.57175 A13 2.04836 -0.00003 -0.00304 -0.00021 -0.00325 2.04512 A14 2.04620 0.00006 0.00264 0.00026 0.00290 2.04910 A15 2.10041 -0.00002 0.00046 -0.00009 0.00037 2.10078 A16 1.72968 -0.00002 -0.00005 -0.00011 -0.00016 1.72952 A17 1.73577 0.00003 -0.00019 0.00006 -0.00013 1.73564 A18 1.73584 -0.00003 0.00014 0.00009 0.00023 1.73606 A19 2.04915 -0.00008 -0.00267 -0.00029 -0.00296 2.04619 A20 2.04600 0.00003 0.00207 0.00018 0.00225 2.04825 A21 2.09950 0.00007 0.00074 0.00012 0.00086 2.10037 A22 1.72926 0.00003 0.00032 -0.00008 0.00024 1.72950 A23 1.73616 0.00001 -0.00030 -0.00005 -0.00035 1.73581 A24 1.73627 -0.00006 -0.00020 0.00010 -0.00011 1.73617 A25 3.14144 0.00002 0.00001 0.00012 0.00013 3.14157 A26 3.14205 -0.00001 -0.00005 -0.00031 -0.00036 3.14168 A27 3.14147 -0.00001 -0.00002 0.00021 0.00019 3.14166 A28 3.14139 0.00003 0.00069 -0.00035 0.00033 3.14173 A29 3.14162 0.00002 -0.00096 0.00013 -0.00083 3.14079 A30 3.12385 0.00000 -0.00077 0.00012 -0.00065 3.12319 A31 3.14172 0.00002 -0.00075 0.00006 -0.00069 3.14102 A32 3.12392 0.00000 -0.00096 0.00004 -0.00091 3.12301 D1 2.10893 0.00000 0.01767 0.00284 0.02051 2.12944 D2 -2.11782 0.00000 0.01726 0.00274 0.02000 -2.09782 D3 -0.00547 0.00000 0.02054 0.00305 0.02359 0.01812 D4 0.54603 0.00003 0.01780 0.00294 0.02075 0.56677 D5 2.60247 0.00003 0.01740 0.00284 0.02023 2.62270 D6 -1.56837 0.00003 0.02068 0.00314 0.02382 -1.54455 D7 -1.03240 0.00000 0.01675 0.00272 0.01947 -1.01293 D8 1.02404 0.00000 0.01635 0.00261 0.01895 1.04299 D9 3.13639 0.00000 0.01963 0.00292 0.02254 -3.12425 D10 -2.61113 -0.00003 0.01657 0.00265 0.01923 -2.59191 D11 -0.55469 -0.00003 0.01616 0.00254 0.01871 -0.53599 D12 1.55765 -0.00003 0.01944 0.00285 0.02230 1.57995 D13 0.00289 0.00000 0.00299 0.00032 0.00331 0.00620 D14 -2.03401 0.00001 0.00322 0.00064 0.00385 -2.03016 D15 2.12820 -0.00001 -0.00084 -0.00006 -0.00092 2.12728 D16 2.03989 -0.00001 0.00242 0.00010 0.00252 2.04241 D17 0.00299 0.00000 0.00265 0.00041 0.00306 0.00605 D18 -2.11799 -0.00002 -0.00141 -0.00029 -0.00170 -2.11969 D19 -2.12185 0.00001 0.00738 0.00067 0.00806 -2.11378 D20 2.12444 0.00002 0.00761 0.00099 0.00860 2.13304 D21 0.00347 0.00000 0.00355 0.00029 0.00383 0.00730 D22 -2.10601 0.00000 -0.01465 -0.00252 -0.01717 -2.12318 D23 2.12083 0.00000 -0.01459 -0.00232 -0.01690 2.10393 D24 0.00889 0.00000 -0.01704 -0.00277 -0.01981 -0.01092 D25 -0.54311 -0.00002 -0.01476 -0.00262 -0.01739 -0.56050 D26 -2.59946 -0.00003 -0.01470 -0.00242 -0.01712 -2.61658 D27 1.57179 -0.00003 -0.01716 -0.00287 -0.02002 1.55176 D28 1.03532 0.00000 -0.01373 -0.00239 -0.01613 1.01919 D29 -1.02103 0.00000 -0.01367 -0.00219 -0.01586 -1.03689 D30 -3.13297 0.00000 -0.01613 -0.00264 -0.01876 3.13146 D31 2.61406 0.00003 -0.01356 -0.00232 -0.01588 2.59818 D32 0.55771 0.00003 -0.01349 -0.00212 -0.01561 0.54210 D33 -1.55422 0.00003 -0.01595 -0.00257 -0.01852 -1.57274 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.069368 0.001800 NO RMS Displacement 0.017430 0.001200 NO Predicted change in Energy=-7.324485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.046547 0.122492 0.019542 2 6 0 -0.041104 0.130711 2.077598 3 6 0 2.104073 0.153405 0.123759 4 6 0 0.132593 0.114356 -2.038535 5 6 0 -2.012486 0.091813 -0.049490 6 8 0 3.274171 0.171230 0.199550 7 8 0 0.181089 0.109793 -3.210847 8 8 0 -3.184771 0.074305 -0.072128 9 8 0 -0.091693 0.135408 3.248702 10 15 0 0.015491 2.566236 -0.046914 11 15 0 0.086790 -2.321792 -0.024764 12 17 0 1.736978 3.584833 -1.058472 13 17 0 -1.672864 3.546971 -1.147588 14 17 0 -0.046727 3.750205 1.854048 15 17 0 1.842488 -3.301066 -1.015833 16 17 0 -1.566291 -3.359314 -1.126951 17 17 0 0.044937 -3.489229 1.886952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059938 0.000000 3 C 2.060395 2.901687 0.000000 4 C 2.059891 4.119829 2.926392 0.000000 5 C 2.060419 2.900408 4.120663 2.925435 0.000000 6 O 3.233007 3.810480 1.172686 3.857690 5.293116 7 O 3.233214 5.293152 3.849593 1.173323 3.847891 8 O 3.232978 3.808825 5.293061 3.856588 1.172635 9 O 3.232143 1.172205 3.819290 5.292033 3.816990 10 P 2.444845 3.232420 3.195788 3.161010 3.199291 11 P 2.445016 3.232809 3.196574 3.161042 3.198915 12 Cl 4.000935 4.992742 3.647894 3.946997 5.222807 13 Cl 4.005699 4.973459 5.234297 3.979486 3.641329 14 Cl 4.066253 3.626395 4.533962 5.329517 4.568533 15 Cl 4.002268 4.989422 3.646980 3.954082 5.225540 16 Cl 4.004830 4.977510 5.232116 3.972855 3.642841 17 Cl 4.065925 3.625977 4.540668 5.329442 4.561432 6 7 8 9 10 6 O 0.000000 7 O 4.604535 0.000000 8 O 6.465380 4.602372 0.000000 9 O 4.541767 6.465356 4.538587 0.000000 10 P 4.051641 4.008990 4.056111 4.096523 0.000000 11 P 4.052761 4.009067 4.055445 4.096982 4.888598 12 Cl 3.949464 4.373719 6.125381 5.813288 2.241496 13 Cl 6.138694 4.416828 3.937243 5.785000 2.241398 14 Cl 5.155074 6.241607 5.202856 3.874769 2.240382 15 Cl 3.947621 4.383183 6.128380 5.808327 6.221090 16 Cl 6.136320 4.408022 3.939780 5.790842 6.227412 17 Cl 5.164711 6.241718 5.193052 3.874405 6.356836 11 12 13 14 15 11 P 0.000000 12 Cl 6.219316 0.000000 13 Cl 6.228923 3.411216 0.000000 14 Cl 6.357429 3.419316 3.419860 0.000000 15 Cl 2.241355 6.886840 7.698744 7.843836 0.000000 16 Cl 2.241416 7.690088 6.907138 7.857524 3.411087 17 Cl 2.240384 7.847348 7.852858 7.240088 3.419467 16 17 16 Cl 0.000000 17 Cl 3.420022 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000002 0.056970 -0.003201 2 6 0 0.000143 2.116600 -0.038830 3 6 0 0.000710 0.109299 2.056529 4 6 0 -0.000041 -2.002640 0.030823 5 6 0 -0.000619 0.039853 -2.063548 6 8 0 0.001286 0.155577 3.228302 7 8 0 0.000016 -3.175812 0.049687 8 8 0 -0.001087 0.046767 -3.236163 9 8 0 0.000255 3.288617 -0.059815 10 15 0 2.444212 0.001515 -0.000348 11 15 0 -2.444386 0.001464 0.000329 12 17 0 3.442414 -1.048954 1.709744 13 17 0 3.454220 -1.052050 -1.701450 14 17 0 3.620317 1.908366 0.002602 15 17 0 -3.444414 -1.037723 1.716052 16 17 0 -3.452906 -1.062926 -1.694932 17 17 0 -3.619760 1.908740 -0.010321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991694 0.1332359 0.1331266 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 996.0058504004 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030838 A.U. after 13 cycles Convg = 0.7559D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12244. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000014322 -0.000008712 0.000025224 2 6 0.000010337 -0.000006842 -0.000011227 3 6 0.000002975 0.000005473 -0.000006486 4 6 0.000009739 0.000005119 -0.000000219 5 6 0.000018970 -0.000011582 -0.000004021 6 8 0.000002560 -0.000004380 0.000006412 7 8 -0.000003395 -0.000002428 -0.000003543 8 8 -0.000017411 0.000003846 0.000006899 9 8 -0.000002416 0.000001116 0.000014563 10 15 0.000000913 0.000022969 -0.000030011 11 15 -0.000023859 0.000011799 -0.000002846 12 17 -0.000001062 0.000004766 -0.000001348 13 17 0.000005052 -0.000001748 0.000002733 14 17 -0.000002561 -0.000014874 0.000006074 15 17 0.000011689 -0.000004333 -0.000005945 16 17 0.000004244 -0.000003114 0.000006246 17 17 -0.000001452 0.000002925 -0.000002504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030011 RMS 0.000010230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045713 RMS 0.000009024 Search for a local minimum. Step number 19 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -7.64D-07 DEPred=-7.32D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.58D-02 DXMaxT set to 7.11D-01 ITU= 0 1 -1 0 0 0 0 0 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00230 0.01865 0.02824 0.03001 Eigenvalues --- 0.03530 0.03572 0.04445 0.04473 0.04478 Eigenvalues --- 0.05276 0.06284 0.07375 0.07744 0.08389 Eigenvalues --- 0.09478 0.09699 0.09995 0.10813 0.11126 Eigenvalues --- 0.11455 0.11551 0.11617 0.12811 0.13547 Eigenvalues --- 0.13680 0.13707 0.13816 0.15135 0.16282 Eigenvalues --- 0.17314 0.18065 0.19441 0.22858 0.23941 Eigenvalues --- 0.24312 0.25074 0.25241 0.25674 0.29127 Eigenvalues --- 0.33203 1.09284 1.09371 1.09451 1.10134 Eigenvalue 1 is 8.02D-05 Eigenvector: D3 D12 D6 D9 D1 1 -0.24242 -0.23721 -0.23673 -0.23326 -0.21604 D2 D10 D4 D11 D5 1 -0.21294 -0.21084 -0.21036 -0.20773 -0.20725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.41972294D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.74954 0.28231 -0.30124 -0.22354 0.49293 Iteration 1 RMS(Cart)= 0.01409343 RMS(Int)= 0.00006799 Iteration 2 RMS(Cart)= 0.00007450 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89272 0.00000 0.00001 0.00001 0.00002 3.89274 R2 3.89358 0.00001 0.00000 0.00001 0.00001 3.89359 R3 3.89263 0.00000 0.00004 0.00000 0.00004 3.89267 R4 3.89363 0.00000 0.00001 -0.00001 -0.00001 3.89362 R5 4.62009 0.00001 0.00014 0.00001 0.00015 4.62024 R6 4.62041 -0.00001 -0.00012 -0.00003 -0.00015 4.62026 R7 2.21515 0.00001 0.00001 0.00000 0.00001 2.21516 R8 2.21606 0.00000 -0.00005 0.00000 -0.00004 2.21601 R9 2.21726 0.00000 -0.00001 0.00001 0.00000 2.21725 R10 2.21596 0.00002 0.00006 0.00001 0.00007 2.21602 R11 4.23581 0.00000 -0.00012 0.00000 -0.00012 4.23569 R12 4.23563 -0.00001 0.00011 -0.00008 0.00004 4.23566 R13 4.23371 0.00000 -0.00002 0.00000 -0.00002 4.23369 R14 4.23555 0.00001 -0.00003 0.00005 0.00003 4.23557 R15 4.23566 0.00000 0.00011 -0.00008 0.00003 4.23569 R16 4.23371 0.00000 0.00000 0.00000 0.00000 4.23371 A1 1.56269 -0.00001 -0.00049 -0.00004 -0.00053 1.56216 A2 1.56181 0.00000 0.00046 0.00000 0.00046 1.56227 A3 1.59343 0.00002 -0.00009 0.00005 -0.00005 1.59338 A4 1.59359 0.00000 -0.00017 0.00004 -0.00015 1.59344 A5 1.57968 0.00000 -0.00033 0.00000 -0.00033 1.57935 A6 1.56986 0.00001 0.00113 0.00000 0.00113 1.57099 A7 1.57028 0.00000 0.00099 -0.00001 0.00097 1.57124 A8 1.57901 0.00001 0.00036 0.00004 0.00040 1.57941 A9 1.54811 -0.00001 0.00009 -0.00003 0.00007 1.54819 A10 1.54805 0.00000 0.00017 -0.00006 0.00012 1.54818 A11 1.57207 0.00001 -0.00116 0.00004 -0.00111 1.57096 A12 1.57175 -0.00002 -0.00097 -0.00003 -0.00099 1.57077 A13 2.04512 0.00002 0.00227 0.00003 0.00230 2.04742 A14 2.04910 0.00001 -0.00181 0.00005 -0.00175 2.04735 A15 2.10078 -0.00005 -0.00051 -0.00013 -0.00063 2.10015 A16 1.72952 -0.00001 0.00007 -0.00003 0.00004 1.72957 A17 1.73564 0.00001 0.00022 0.00004 0.00026 1.73589 A18 1.73606 0.00002 -0.00023 0.00004 -0.00017 1.73589 A19 2.04619 -0.00001 0.00180 -0.00006 0.00174 2.04793 A20 2.04825 0.00002 -0.00146 0.00006 -0.00139 2.04686 A21 2.10037 -0.00001 -0.00030 0.00000 -0.00030 2.10007 A22 1.72950 0.00000 0.00008 -0.00003 0.00005 1.72955 A23 1.73581 0.00001 0.00016 -0.00001 0.00015 1.73597 A24 1.73617 -0.00001 -0.00029 0.00003 -0.00025 1.73591 A25 3.14157 0.00000 0.00008 -0.00010 -0.00002 3.14155 A26 3.14168 0.00001 0.00006 0.00012 0.00017 3.14186 A27 3.14166 -0.00001 -0.00007 0.00001 -0.00006 3.14161 A28 3.14173 0.00001 0.00010 0.00004 0.00015 3.14188 A29 3.14079 0.00000 0.00094 -0.00005 0.00089 3.14168 A30 3.12319 -0.00001 -0.00018 -0.00013 -0.00031 3.12288 A31 3.14102 -0.00001 0.00075 -0.00013 0.00062 3.14165 A32 3.12301 -0.00001 0.00013 -0.00021 -0.00008 3.12293 D1 2.12944 -0.00001 -0.01750 0.00033 -0.01718 2.11226 D2 -2.09782 0.00000 -0.01702 0.00036 -0.01665 -2.11447 D3 0.01812 0.00000 -0.01962 0.00036 -0.01926 -0.00114 D4 0.56677 0.00000 -0.01703 0.00037 -0.01667 0.55010 D5 2.62270 0.00001 -0.01655 0.00041 -0.01614 2.60656 D6 -1.54455 0.00000 -0.01915 0.00040 -0.01875 -1.56330 D7 -1.01293 0.00000 -0.01667 0.00037 -0.01632 -1.02925 D8 1.04299 0.00001 -0.01620 0.00040 -0.01578 1.02721 D9 -3.12425 0.00000 -0.01879 0.00040 -0.01839 3.14054 D10 -2.59191 -0.00001 -0.01706 0.00033 -0.01675 -2.60865 D11 -0.53599 0.00000 -0.01658 0.00037 -0.01621 -0.55220 D12 1.57995 0.00000 -0.01918 0.00036 -0.01882 1.56113 D13 0.00620 0.00000 -0.00288 -0.00003 -0.00291 0.00329 D14 -2.03016 0.00000 -0.00342 0.00005 -0.00335 -2.03351 D15 2.12728 0.00000 0.00007 -0.00009 0.00000 2.12728 D16 2.04241 0.00000 -0.00226 -0.00003 -0.00231 2.04010 D17 0.00605 0.00000 -0.00280 0.00005 -0.00275 0.00330 D18 -2.11969 0.00000 0.00069 -0.00010 0.00059 -2.11910 D19 -2.11378 0.00000 -0.00626 0.00000 -0.00628 -2.12006 D20 2.13304 0.00000 -0.00680 0.00008 -0.00672 2.12632 D21 0.00730 0.00000 -0.00331 -0.00007 -0.00338 0.00392 D22 -2.12318 0.00001 0.01459 -0.00036 0.01424 -2.10893 D23 2.10393 0.00000 0.01419 -0.00032 0.01387 2.11780 D24 -0.01092 0.00000 0.01635 -0.00043 0.01592 0.00501 D25 -0.56050 0.00000 0.01412 -0.00040 0.01373 -0.54677 D26 -2.61658 0.00000 0.01372 -0.00036 0.01336 -2.60322 D27 1.55176 0.00000 0.01588 -0.00047 0.01541 1.56718 D28 1.01919 0.00000 0.01377 -0.00040 0.01338 1.03257 D29 -1.03689 0.00000 0.01337 -0.00035 0.01301 -1.02388 D30 3.13146 0.00000 0.01553 -0.00047 0.01506 -3.13667 D31 2.59818 0.00001 0.01415 -0.00036 0.01380 2.61198 D32 0.54210 0.00000 0.01375 -0.00032 0.01343 0.55553 D33 -1.57274 0.00000 0.01591 -0.00043 0.01548 -1.55726 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.056040 0.001800 NO RMS Displacement 0.014094 0.001200 NO Predicted change in Energy=-5.411390D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.048632 0.122517 0.019247 2 6 0 -0.028950 0.130874 2.077715 3 6 0 2.106603 0.153133 0.114495 4 6 0 0.126387 0.114223 -2.039182 5 6 0 -2.010687 0.092103 -0.040663 6 8 0 3.276987 0.170592 0.185458 7 8 0 0.170724 0.109513 -3.211655 8 8 0 -3.183103 0.074919 -0.058024 9 8 0 -0.073020 0.135685 3.249089 10 15 0 0.014884 2.566305 -0.047188 11 15 0 0.085940 -2.321738 -0.024834 12 17 0 1.745015 3.592112 -1.036321 13 17 0 -1.663293 3.541313 -1.168362 14 17 0 -0.076382 3.748578 1.853647 15 17 0 1.847981 -3.306887 -0.998707 16 17 0 -1.559838 -3.354195 -1.142630 17 17 0 0.021341 -3.488688 1.886546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059947 0.000000 3 C 2.060402 2.900916 0.000000 4 C 2.059913 4.119860 2.925935 0.000000 5 C 2.060415 2.901088 4.120665 2.926031 0.000000 6 O 3.232988 3.809387 1.172663 3.857263 5.293089 7 O 3.233234 5.293181 3.848741 1.173321 3.848903 8 O 3.233009 3.809619 5.293096 3.857363 1.172670 9 O 3.232159 1.172212 3.817950 5.292072 3.818235 10 P 2.444924 3.232408 3.197629 3.161199 3.197602 11 P 2.444938 3.232525 3.198044 3.161193 3.197300 12 Cl 4.003751 4.982403 3.644406 3.965022 5.229407 13 Cl 4.003657 4.983893 5.228538 3.963109 3.645469 14 Cl 4.065584 3.624947 4.551626 5.329519 4.549699 15 Cl 4.004335 4.980506 3.643878 3.968686 5.230708 16 Cl 4.003082 4.985975 5.227285 3.959429 3.646172 17 Cl 4.065508 3.624955 4.555364 5.329478 4.545914 6 7 8 9 10 6 O 0.000000 7 O 4.603583 0.000000 8 O 6.465384 4.603775 0.000000 9 O 4.539779 6.465393 4.540187 0.000000 10 P 4.053995 4.009235 4.053917 4.096472 0.000000 11 P 4.054468 4.009240 4.053604 4.096677 4.888611 12 Cl 3.942903 4.397609 6.133030 5.798006 2.241432 13 Cl 6.131962 4.394988 3.944434 5.800099 2.241417 14 Cl 5.179761 6.241886 5.177062 3.873018 2.240373 15 Cl 3.941720 4.402513 6.134599 5.795284 6.225755 16 Cl 6.130482 4.390101 3.945907 5.803196 6.223509 17 Cl 5.184907 6.241876 5.171954 3.873178 6.356281 11 12 13 14 15 11 P 0.000000 12 Cl 6.224890 0.000000 13 Cl 6.224375 3.411243 0.000000 14 Cl 6.356397 3.419632 3.419618 0.000000 15 Cl 2.241369 6.899870 7.697771 7.849757 0.000000 16 Cl 2.241433 7.693149 6.896333 7.850332 3.411185 17 Cl 2.240383 7.851874 7.848017 7.238001 3.419700 16 17 16 Cl 0.000000 17 Cl 3.419667 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000019 0.056570 0.000335 2 6 0 0.000058 2.116517 0.000564 3 6 0 0.000392 0.074138 2.060662 4 6 0 -0.000037 -2.003343 0.000281 5 6 0 -0.000370 0.074368 -2.060003 6 8 0 0.000595 0.100911 3.233019 7 8 0 -0.000032 -3.176664 0.000300 8 8 0 -0.000514 0.101235 -3.232365 9 8 0 0.000157 3.288729 0.000773 10 15 0 2.444280 0.001276 -0.000147 11 15 0 -2.444331 0.001292 0.000200 12 17 0 3.449461 -1.048373 1.706272 13 17 0 3.448569 -1.051782 -1.704970 14 17 0 3.619056 1.908937 -0.002366 15 17 0 -3.450406 -1.042393 1.709665 16 17 0 -3.447760 -1.057681 -1.701484 17 17 0 -3.618941 1.909044 -0.009336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991665 0.1332350 0.1331260 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0027554792 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031095 A.U. after 13 cycles Convg = 0.6941D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000003170 0.000003563 -0.000016614 2 6 -0.000003400 -0.000000355 0.000007144 3 6 0.000003958 -0.000004890 0.000004451 4 6 -0.000003440 0.000000584 0.000015522 5 6 0.000002536 0.000001443 0.000003008 6 8 -0.000002215 0.000001927 0.000000478 7 8 0.000002299 -0.000000289 -0.000012341 8 8 -0.000001889 -0.000001937 0.000000431 9 8 0.000002147 -0.000001355 -0.000008086 10 15 0.000004118 0.000008100 0.000004016 11 15 -0.000004885 -0.000000259 0.000010973 12 17 -0.000006706 -0.000003176 -0.000003806 13 17 0.000003962 -0.000005472 -0.000002920 14 17 -0.000001346 0.000005278 0.000004030 15 17 -0.000000673 0.000001884 -0.000005438 16 17 0.000002732 0.000002001 -0.000001181 17 17 -0.000000367 -0.000007048 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016614 RMS 0.000005325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018024 RMS 0.000005190 Search for a local minimum. Step number 20 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.57D-07 DEPred=-5.41D-08 R= 4.75D+00 Trust test= 4.75D+00 RLast= 7.86D-02 DXMaxT set to 7.11D-01 ITU= 0 0 1 -1 0 0 0 0 0 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00229 0.01806 0.02788 0.03044 Eigenvalues --- 0.03430 0.03621 0.04437 0.04476 0.04482 Eigenvalues --- 0.05313 0.06294 0.07247 0.07732 0.08530 Eigenvalues --- 0.09422 0.09710 0.10037 0.10934 0.11064 Eigenvalues --- 0.11419 0.11476 0.11625 0.12814 0.13542 Eigenvalues --- 0.13669 0.13705 0.13754 0.15210 0.16150 Eigenvalues --- 0.17222 0.18106 0.19497 0.23061 0.23961 Eigenvalues --- 0.24141 0.25142 0.25211 0.25702 0.29275 Eigenvalues --- 0.33173 1.09280 1.09399 1.09422 1.10264 Eigenvalue 1 is 5.04D-05 Eigenvector: D3 D12 D6 D9 D1 1 -0.24466 -0.23940 -0.23836 -0.23484 -0.21634 D2 D10 D4 D11 D5 1 -0.21310 -0.21107 -0.21004 -0.20783 -0.20680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.92296820D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.65156 0.45686 -0.25523 0.00327 0.14354 Iteration 1 RMS(Cart)= 0.00209014 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89274 0.00000 0.00000 0.00000 0.00000 3.89273 R2 3.89359 0.00000 0.00001 0.00001 0.00002 3.89362 R3 3.89267 0.00000 0.00001 -0.00002 0.00000 3.89267 R4 3.89362 0.00000 0.00001 -0.00001 -0.00001 3.89361 R5 4.62024 0.00000 0.00004 0.00000 0.00004 4.62028 R6 4.62026 0.00000 0.00006 -0.00001 0.00005 4.62031 R7 2.21516 -0.00001 0.00000 0.00000 0.00000 2.21516 R8 2.21601 0.00000 0.00000 0.00000 0.00001 2.21602 R9 2.21725 0.00001 0.00000 0.00001 0.00001 2.21726 R10 2.21602 0.00000 -0.00001 0.00000 0.00000 2.21602 R11 4.23569 0.00000 0.00005 -0.00004 0.00000 4.23570 R12 4.23566 0.00000 -0.00003 -0.00002 -0.00005 4.23562 R13 4.23369 0.00001 0.00002 0.00002 0.00003 4.23372 R14 4.23557 0.00000 0.00003 0.00000 0.00004 4.23561 R15 4.23569 0.00000 0.00000 -0.00002 -0.00003 4.23567 R16 4.23371 0.00000 0.00001 -0.00001 0.00000 4.23371 A1 1.56216 0.00000 0.00004 -0.00005 -0.00001 1.56215 A2 1.56227 0.00000 -0.00011 0.00000 -0.00011 1.56216 A3 1.59338 0.00001 0.00003 0.00007 0.00010 1.59347 A4 1.59344 0.00000 0.00004 0.00003 0.00006 1.59351 A5 1.57935 0.00000 0.00011 0.00001 0.00012 1.57947 A6 1.57099 0.00001 -0.00016 0.00004 -0.00012 1.57087 A7 1.57124 0.00000 -0.00015 0.00002 -0.00013 1.57111 A8 1.57941 0.00000 -0.00003 0.00003 0.00000 1.57941 A9 1.54819 -0.00001 -0.00004 -0.00004 -0.00008 1.54811 A10 1.54818 -0.00001 -0.00003 -0.00006 -0.00009 1.54809 A11 1.57096 0.00000 0.00017 -0.00002 0.00016 1.57112 A12 1.57077 -0.00001 0.00014 -0.00004 0.00010 1.57087 A13 2.04742 0.00000 -0.00035 0.00002 -0.00033 2.04709 A14 2.04735 -0.00001 0.00026 -0.00005 0.00021 2.04756 A15 2.10015 0.00001 0.00010 -0.00001 0.00009 2.10024 A16 1.72957 0.00001 -0.00001 -0.00003 -0.00004 1.72953 A17 1.73589 0.00000 -0.00002 0.00004 0.00002 1.73592 A18 1.73589 0.00000 0.00001 0.00003 0.00004 1.73593 A19 2.04793 -0.00001 -0.00027 -0.00004 -0.00031 2.04762 A20 2.04686 0.00000 0.00019 -0.00003 0.00016 2.04702 A21 2.10007 0.00002 0.00008 0.00007 0.00015 2.10022 A22 1.72955 0.00001 0.00000 -0.00002 -0.00002 1.72953 A23 1.73597 0.00000 -0.00002 0.00002 -0.00001 1.73596 A24 1.73591 -0.00001 0.00002 0.00000 0.00002 1.73593 A25 3.14155 0.00000 0.00006 -0.00001 0.00005 3.14159 A26 3.14186 0.00000 -0.00012 0.00012 0.00000 3.14186 A27 3.14161 0.00000 0.00001 -0.00005 -0.00004 3.14156 A28 3.14188 0.00000 -0.00007 0.00006 -0.00001 3.14186 A29 3.14168 0.00000 -0.00007 -0.00004 -0.00011 3.14157 A30 3.12288 0.00000 0.00006 -0.00018 -0.00012 3.12276 A31 3.14165 0.00000 -0.00005 -0.00005 -0.00010 3.14155 A32 3.12293 0.00000 0.00004 -0.00017 -0.00013 3.12280 D1 2.11226 0.00000 0.00252 0.00002 0.00254 2.11480 D2 -2.11447 0.00000 0.00243 -0.00004 0.00239 -2.11208 D3 -0.00114 0.00000 0.00280 -0.00006 0.00275 0.00161 D4 0.55010 0.00000 0.00249 0.00007 0.00256 0.55266 D5 2.60656 0.00000 0.00239 0.00001 0.00240 2.60896 D6 -1.56330 0.00000 0.00277 -0.00001 0.00276 -1.56054 D7 -1.02925 0.00000 0.00238 0.00006 0.00244 -1.02681 D8 1.02721 0.00000 0.00228 -0.00001 0.00228 1.02949 D9 3.14054 0.00000 0.00266 -0.00002 0.00264 -3.14001 D10 -2.60865 0.00000 0.00242 0.00003 0.00244 -2.60622 D11 -0.55220 0.00000 0.00232 -0.00004 0.00228 -0.54991 D12 1.56113 0.00000 0.00269 -0.00005 0.00264 1.56377 D13 0.00329 0.00000 0.00042 -0.00009 0.00033 0.00362 D14 -2.03351 0.00001 0.00050 0.00004 0.00055 -2.03296 D15 2.12728 0.00001 0.00001 0.00000 0.00002 2.12730 D16 2.04010 -0.00001 0.00031 -0.00020 0.00010 2.04020 D17 0.00330 0.00000 0.00039 -0.00006 0.00033 0.00363 D18 -2.11910 0.00000 -0.00010 -0.00010 -0.00020 -2.11930 D19 -2.12006 -0.00001 0.00089 -0.00022 0.00066 -2.11940 D20 2.12632 0.00000 0.00097 -0.00008 0.00089 2.12721 D21 0.00392 0.00000 0.00049 -0.00013 0.00036 0.00428 D22 -2.10893 0.00000 -0.00210 -0.00012 -0.00222 -2.11115 D23 2.11780 0.00000 -0.00203 -0.00002 -0.00206 2.11574 D24 0.00501 0.00000 -0.00232 -0.00007 -0.00239 0.00262 D25 -0.54677 0.00000 -0.00207 -0.00016 -0.00223 -0.54900 D26 -2.60322 0.00000 -0.00200 -0.00007 -0.00207 -2.60529 D27 1.56718 0.00000 -0.00229 -0.00012 -0.00241 1.56477 D28 1.03257 0.00000 -0.00196 -0.00015 -0.00211 1.03046 D29 -1.02388 0.00000 -0.00189 -0.00006 -0.00195 -1.02583 D30 -3.13667 0.00000 -0.00218 -0.00010 -0.00229 -3.13896 D31 2.61198 0.00000 -0.00199 -0.00012 -0.00211 2.60988 D32 0.55553 0.00000 -0.00192 -0.00002 -0.00195 0.55358 D33 -1.55726 0.00000 -0.00222 -0.00007 -0.00229 -1.55954 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007901 0.001800 NO RMS Displacement 0.002090 0.001200 NO Predicted change in Energy=-2.302524D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.048366 0.122542 0.019363 2 6 0 -0.030678 0.130854 2.077774 3 6 0 2.106281 0.153154 0.116100 4 6 0 0.127365 0.114242 -2.039018 5 6 0 -2.010913 0.092063 -0.041784 6 8 0 3.276609 0.170612 0.188017 7 8 0 0.172323 0.109480 -3.211472 8 8 0 -3.183317 0.074826 -0.059735 9 8 0 -0.075679 0.135586 3.249112 10 15 0 0.014967 2.566352 -0.047272 11 15 0 0.086029 -2.321731 -0.024884 12 17 0 1.743786 3.591071 -1.039825 13 17 0 -1.664711 3.541968 -1.165619 14 17 0 -0.072201 3.749035 1.853520 15 17 0 1.847059 -3.305911 -1.001606 16 17 0 -1.560927 -3.354727 -1.140419 17 17 0 0.024862 -3.489057 1.886379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059945 0.000000 3 C 2.060414 2.900905 0.000000 4 C 2.059913 4.119858 2.926116 0.000000 5 C 2.060412 2.900924 4.120673 2.926033 0.000000 6 O 3.233002 3.809318 1.172665 3.857538 5.293096 7 O 3.233238 5.293182 3.849004 1.173325 3.848863 8 O 3.233003 3.809359 5.293099 3.857426 1.172668 9 O 3.232157 1.172212 3.817986 5.292069 3.817986 10 P 2.444947 3.232577 3.197469 3.161097 3.197863 11 P 2.444963 3.232640 3.197866 3.161077 3.197476 12 Cl 4.003376 4.984099 3.645112 3.962264 5.228470 13 Cl 4.003909 4.982505 5.229459 3.965308 3.644819 14 Cl 4.065724 3.625361 4.549150 5.329484 4.552386 15 Cl 4.003994 4.981950 3.644392 3.966235 5.229860 16 Cl 4.003288 4.984747 5.228047 3.961257 3.645524 17 Cl 4.065704 3.625393 4.553228 5.329447 4.548254 6 7 8 9 10 6 O 0.000000 7 O 4.604004 0.000000 8 O 6.465385 4.603799 0.000000 9 O 4.539753 6.465394 4.539777 0.000000 10 P 4.053793 4.009133 4.054242 4.096705 0.000000 11 P 4.054245 4.009061 4.053803 4.096779 4.888651 12 Cl 3.944196 4.393975 6.131957 5.800501 2.241433 13 Cl 6.133108 4.397974 3.943376 5.798130 2.241393 14 Cl 5.176247 6.241818 5.180675 3.873591 2.240389 15 Cl 3.942719 4.399221 6.133611 5.797363 6.225014 16 Cl 6.131436 4.392509 3.944852 5.801398 6.223953 17 Cl 5.181840 6.241737 5.175039 3.873652 6.356657 11 12 13 14 15 11 P 0.000000 12 Cl 6.224105 0.000000 13 Cl 6.224895 3.411170 0.000000 14 Cl 6.356699 3.419679 3.419673 0.000000 15 Cl 2.241389 6.897861 7.697589 7.849049 0.000000 16 Cl 2.241419 7.692551 6.897522 7.851331 3.411160 17 Cl 2.240383 7.851469 7.848863 7.238817 3.419707 16 17 16 Cl 0.000000 17 Cl 3.419689 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000001 0.056761 -0.000115 2 6 0 0.000041 2.116700 -0.004823 3 6 0 0.000404 0.079292 2.060176 4 6 0 -0.000030 -2.003147 0.004548 5 6 0 -0.000416 0.069847 -2.060486 6 8 0 0.000605 0.108997 3.232465 7 8 0 -0.000081 -3.176469 0.007164 8 8 0 -0.000614 0.094148 -3.232903 9 8 0 0.000066 3.288909 -0.007523 10 15 0 2.444316 0.001269 -0.000168 11 15 0 -2.444335 0.001289 0.000196 12 17 0 3.448453 -1.048872 1.706565 13 17 0 3.449224 -1.051775 -1.704604 14 17 0 3.619431 1.908740 -0.001505 15 17 0 -3.449404 -1.042325 1.710321 16 17 0 -3.448293 -1.058256 -1.700802 17 17 0 -3.619382 1.908773 -0.009134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991651 0.1332349 0.1331249 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0002374689 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031110 A.U. after 11 cycles Convg = 0.6618D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000003284 0.000000088 -0.000011864 2 6 -0.000002379 -0.000001926 0.000002915 3 6 -0.000001150 -0.000002062 0.000004162 4 6 -0.000001585 -0.000002021 0.000007271 5 6 -0.000000238 0.000003470 0.000004798 6 8 -0.000000006 0.000001405 -0.000001663 7 8 0.000001564 0.000001398 -0.000004110 8 8 0.000001515 -0.000001959 -0.000001166 9 8 0.000001412 0.000000285 -0.000004127 10 15 0.000003476 0.000002161 0.000004211 11 15 -0.000003361 0.000003506 0.000005700 12 17 -0.000003913 -0.000001822 -0.000000813 13 17 0.000000539 -0.000002950 -0.000002846 14 17 0.000000199 0.000001816 0.000000595 15 17 -0.000001102 0.000001953 -0.000002489 16 17 0.000001187 0.000000099 -0.000001073 17 17 0.000000557 -0.000003442 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011864 RMS 0.000003120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008709 RMS 0.000002783 Search for a local minimum. Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.47D-08 DEPred=-2.30D-08 R= 6.38D-01 Trust test= 6.38D-01 RLast= 1.16D-02 DXMaxT set to 7.11D-01 ITU= 0 0 0 1 -1 0 0 0 0 0 1 1 0 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00005 0.00220 0.01799 0.02515 0.02992 Eigenvalues --- 0.03512 0.03649 0.04425 0.04478 0.04487 Eigenvalues --- 0.05264 0.06275 0.07294 0.07738 0.08450 Eigenvalues --- 0.09252 0.09717 0.09999 0.10802 0.11059 Eigenvalues --- 0.11396 0.11429 0.11627 0.12702 0.13371 Eigenvalues --- 0.13670 0.13703 0.13713 0.15127 0.15968 Eigenvalues --- 0.16930 0.18132 0.19160 0.22237 0.23568 Eigenvalues --- 0.24017 0.24991 0.25170 0.25650 0.28785 Eigenvalues --- 0.33184 1.09224 1.09276 1.09408 1.10831 Eigenvalue 1 is 4.89D-05 Eigenvector: D3 D12 D6 D9 D1 1 -0.24380 -0.23836 -0.23758 -0.23442 -0.21587 D2 D10 D4 D7 D11 1 -0.21179 -0.21042 -0.20965 -0.20649 -0.20634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.74008404D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35633 -0.44618 0.14421 -0.11047 0.05611 Iteration 1 RMS(Cart)= 0.00201771 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89273 0.00000 0.00000 0.00000 0.00000 3.89273 R2 3.89362 0.00000 0.00001 -0.00001 0.00000 3.89362 R3 3.89267 0.00000 0.00000 -0.00002 -0.00001 3.89266 R4 3.89361 0.00000 0.00000 -0.00001 -0.00001 3.89360 R5 4.62028 0.00000 0.00002 -0.00002 0.00000 4.62028 R6 4.62031 0.00000 0.00003 -0.00006 -0.00003 4.62028 R7 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 R8 2.21602 0.00000 0.00000 0.00000 0.00001 2.21602 R9 2.21726 0.00000 0.00000 0.00000 0.00000 2.21727 R10 2.21602 0.00000 -0.00001 0.00000 -0.00001 2.21602 R11 4.23570 0.00000 0.00003 -0.00003 0.00000 4.23569 R12 4.23562 0.00000 -0.00003 0.00001 -0.00003 4.23559 R13 4.23372 0.00000 0.00002 -0.00001 0.00000 4.23372 R14 4.23561 0.00000 0.00003 0.00000 0.00003 4.23564 R15 4.23567 0.00000 -0.00002 0.00000 -0.00002 4.23565 R16 4.23371 0.00000 0.00001 0.00000 0.00001 4.23372 A1 1.56215 0.00000 0.00002 -0.00001 0.00002 1.56216 A2 1.56216 0.00000 -0.00010 0.00000 -0.00010 1.56206 A3 1.59347 0.00001 0.00005 0.00002 0.00007 1.59355 A4 1.59351 0.00000 0.00005 0.00000 0.00004 1.59355 A5 1.57947 0.00000 0.00010 -0.00002 0.00007 1.57954 A6 1.57087 0.00000 -0.00015 0.00001 -0.00014 1.57073 A7 1.57111 0.00000 -0.00014 0.00002 -0.00012 1.57099 A8 1.57941 0.00000 -0.00002 0.00003 0.00001 1.57942 A9 1.54811 0.00000 -0.00005 -0.00001 -0.00006 1.54805 A10 1.54809 0.00000 -0.00005 -0.00001 -0.00005 1.54804 A11 1.57112 0.00000 0.00016 -0.00002 0.00015 1.57127 A12 1.57087 0.00000 0.00013 -0.00001 0.00011 1.57098 A13 2.04709 0.00000 -0.00033 0.00002 -0.00031 2.04678 A14 2.04756 -0.00001 0.00024 -0.00004 0.00021 2.04777 A15 2.10024 0.00001 0.00008 -0.00001 0.00007 2.10032 A16 1.72953 0.00000 -0.00002 -0.00001 -0.00003 1.72949 A17 1.73592 0.00000 -0.00001 0.00001 0.00000 1.73592 A18 1.73593 0.00000 0.00003 0.00003 0.00006 1.73599 A19 2.04762 -0.00001 -0.00028 -0.00003 -0.00031 2.04731 A20 2.04702 0.00000 0.00019 0.00002 0.00021 2.04723 A21 2.10022 0.00001 0.00010 0.00001 0.00011 2.10032 A22 1.72953 0.00000 -0.00001 -0.00002 -0.00003 1.72950 A23 1.73596 0.00000 -0.00002 0.00001 -0.00001 1.73595 A24 1.73593 0.00000 0.00003 0.00001 0.00003 1.73597 A25 3.14159 0.00000 0.00003 -0.00003 0.00000 3.14159 A26 3.14186 0.00000 -0.00004 0.00000 -0.00003 3.14182 A27 3.14156 0.00000 0.00000 0.00002 0.00003 3.14159 A28 3.14186 0.00000 -0.00003 -0.00003 -0.00006 3.14180 A29 3.14157 0.00000 -0.00010 0.00000 -0.00010 3.14147 A30 3.12276 0.00000 -0.00002 0.00004 0.00002 3.12278 A31 3.14155 0.00000 -0.00008 0.00003 -0.00006 3.14149 A32 3.12280 0.00000 -0.00005 0.00003 -0.00002 3.12278 D1 2.11480 0.00000 0.00250 -0.00008 0.00242 2.11722 D2 -2.11208 0.00000 0.00239 -0.00011 0.00229 -2.10979 D3 0.00161 0.00000 0.00276 -0.00011 0.00265 0.00426 D4 0.55266 0.00000 0.00248 -0.00007 0.00240 0.55506 D5 2.60896 0.00000 0.00237 -0.00010 0.00227 2.61123 D6 -1.56054 0.00000 0.00274 -0.00010 0.00264 -1.55790 D7 -1.02681 0.00000 0.00238 -0.00005 0.00233 -1.02448 D8 1.02949 0.00000 0.00227 -0.00008 0.00219 1.03169 D9 -3.14001 0.00000 0.00264 -0.00008 0.00256 -3.13745 D10 -2.60622 0.00000 0.00240 -0.00008 0.00232 -2.60389 D11 -0.54991 0.00000 0.00229 -0.00011 0.00219 -0.54773 D12 1.56377 0.00000 0.00267 -0.00011 0.00256 1.56633 D13 0.00362 0.00000 0.00038 -0.00010 0.00027 0.00389 D14 -2.03296 0.00001 0.00051 -0.00006 0.00045 -2.03251 D15 2.12730 0.00000 0.00000 -0.00010 -0.00010 2.12720 D16 2.04020 0.00000 0.00023 -0.00014 0.00009 2.04030 D17 0.00363 0.00000 0.00037 -0.00010 0.00027 0.00390 D18 -2.11930 0.00000 -0.00015 -0.00013 -0.00028 -2.11958 D19 -2.11940 0.00000 0.00081 -0.00015 0.00065 -2.11875 D20 2.12721 0.00000 0.00094 -0.00011 0.00083 2.12804 D21 0.00428 0.00000 0.00043 -0.00015 0.00028 0.00456 D22 -2.11115 0.00000 -0.00212 -0.00003 -0.00214 -2.11329 D23 2.11574 0.00000 -0.00202 0.00001 -0.00201 2.11373 D24 0.00262 0.00000 -0.00234 -0.00003 -0.00237 0.00024 D25 -0.54900 0.00000 -0.00210 -0.00003 -0.00213 -0.55113 D26 -2.60529 0.00000 -0.00200 0.00000 -0.00200 -2.60729 D27 1.56477 0.00000 -0.00232 -0.00004 -0.00236 1.56241 D28 1.03046 0.00000 -0.00200 -0.00005 -0.00205 1.02841 D29 -1.02583 0.00000 -0.00190 -0.00002 -0.00192 -1.02775 D30 -3.13896 0.00000 -0.00222 -0.00006 -0.00228 -3.14124 D31 2.60988 0.00000 -0.00202 -0.00003 -0.00205 2.60783 D32 0.55358 0.00000 -0.00192 0.00001 -0.00192 0.55167 D33 -1.55954 0.00000 -0.00224 -0.00003 -0.00228 -1.56182 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007671 0.001800 NO RMS Displacement 0.002018 0.001200 NO Predicted change in Energy=-9.037560D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.048082 0.122544 0.019459 2 6 0 -0.032381 0.130814 2.077813 3 6 0 2.105933 0.153168 0.117578 4 6 0 0.128311 0.114262 -2.038866 5 6 0 -2.011154 0.092038 -0.042902 6 8 0 3.276216 0.170671 0.190267 7 8 0 0.173919 0.109539 -3.211297 8 8 0 -3.183544 0.074715 -0.061531 9 8 0 -0.078280 0.135516 3.249116 10 15 0 0.015055 2.566358 -0.047316 11 15 0 0.086085 -2.321706 -0.024903 12 17 0 1.742645 3.590038 -1.043074 13 17 0 -1.666029 3.542625 -1.162951 14 17 0 -0.068142 3.749358 1.853457 15 17 0 1.846140 -3.304946 -1.004362 16 17 0 -1.561982 -3.355351 -1.138168 17 17 0 0.028346 -3.489287 1.886314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059942 0.000000 3 C 2.060417 2.900932 0.000000 4 C 2.059905 4.119847 2.926218 0.000000 5 C 2.060406 2.900772 4.120667 2.926035 0.000000 6 O 3.233008 3.809361 1.172669 3.857657 5.293093 7 O 3.233232 5.293175 3.849155 1.173327 3.848841 8 O 3.232994 3.809169 5.293090 3.857434 1.172665 9 O 3.232153 1.172211 3.818065 5.292058 3.817758 10 P 2.444949 3.232692 3.197256 3.160992 3.198093 11 P 2.444947 3.232692 3.197668 3.160976 3.197639 12 Cl 4.003003 4.985668 3.645705 3.959633 5.227557 13 Cl 4.004151 4.981146 5.230285 3.967437 3.644197 14 Cl 4.065813 3.625670 4.546698 5.329418 4.554939 15 Cl 4.003612 4.983281 3.644831 3.963851 5.229017 16 Cl 4.003518 4.983529 5.228786 3.963151 3.644977 17 Cl 4.065816 3.625671 4.551074 5.329409 4.550531 6 7 8 9 10 6 O 0.000000 7 O 4.604196 0.000000 8 O 6.465377 4.603780 0.000000 9 O 4.539872 6.465386 4.539465 0.000000 10 P 4.053509 4.008986 4.054567 4.096848 0.000000 11 P 4.054032 4.008962 4.053967 4.096847 4.888631 12 Cl 3.945255 4.390440 6.130926 5.802791 2.241433 13 Cl 6.134090 4.400820 3.942382 5.796178 2.241380 14 Cl 5.172807 6.241683 5.184198 3.873993 2.240391 15 Cl 3.943624 4.396088 6.132598 5.799331 6.224228 16 Cl 6.132351 4.395074 3.943851 5.799637 6.224439 17 Cl 5.178854 6.241665 5.178074 3.873990 6.356881 11 12 13 14 15 11 P 0.000000 12 Cl 6.223309 0.000000 13 Cl 6.225387 3.411111 0.000000 14 Cl 6.356873 3.419682 3.419752 0.000000 15 Cl 2.241404 6.895869 7.697383 7.848236 0.000000 16 Cl 2.241408 7.692076 6.898806 7.852278 3.411120 17 Cl 2.240386 7.850922 7.849632 7.239364 3.419702 16 17 16 Cl 0.000000 17 Cl 3.419733 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000002 0.056911 -0.000516 2 6 0 0.000005 2.116841 -0.007580 3 6 0 0.000434 0.081761 2.059750 4 6 0 -0.000010 -2.002983 0.006315 5 6 0 -0.000457 0.067845 -2.060893 6 8 0 0.000691 0.112772 3.232009 7 8 0 -0.000021 -3.176304 0.010116 8 8 0 -0.000750 0.090934 -3.233331 9 8 0 0.000004 3.289045 -0.011712 10 15 0 2.444318 0.001285 -0.000202 11 15 0 -2.444313 0.001291 0.000183 12 17 0 3.447476 -1.051234 1.705641 13 17 0 3.449877 -1.049762 -1.705469 14 17 0 3.619678 1.908606 0.001554 15 17 0 -3.448389 -1.044251 1.709734 16 17 0 -3.448924 -1.056730 -1.701363 17 17 0 -3.619681 1.908592 -0.006582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991647 0.1332366 0.1331256 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 996.0020869635 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031114 A.U. after 10 cycles Convg = 0.9379D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000000274 -0.000000681 0.000000186 2 6 -0.000000313 0.000000196 0.000001355 3 6 -0.000000722 0.000000024 -0.000001954 4 6 0.000000837 0.000000267 -0.000000227 5 6 -0.000002422 0.000000365 -0.000001244 6 8 0.000000025 0.000000199 0.000000180 7 8 0.000000001 0.000000072 0.000001127 8 8 0.000002290 0.000000336 0.000000860 9 8 0.000000406 -0.000000024 -0.000001459 10 15 0.000002877 -0.000000075 0.000001671 11 15 -0.000000278 0.000000843 0.000001172 12 17 -0.000000964 -0.000000187 0.000000781 13 17 -0.000001298 -0.000001126 -0.000001221 14 17 -0.000000049 0.000000347 -0.000000593 15 17 -0.000000503 0.000001081 -0.000000512 16 17 -0.000000495 -0.000000765 -0.000000105 17 17 0.000000333 -0.000000872 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 RMS 0.000000971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004937 RMS 0.000001133 Search for a local minimum. Step number 22 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.12D-09 DEPred=-9.04D-09 R= 4.56D-01 Trust test= 4.56D-01 RLast= 1.12D-02 DXMaxT set to 7.11D-01 ITU= 0 0 0 0 1 -1 0 0 0 0 0 1 1 0 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00007 0.00197 0.01807 0.02193 0.02917 Eigenvalues --- 0.03505 0.03644 0.04397 0.04479 0.04485 Eigenvalues --- 0.05487 0.06231 0.07168 0.07756 0.08423 Eigenvalues --- 0.09266 0.09734 0.09967 0.10650 0.11072 Eigenvalues --- 0.11387 0.11452 0.11635 0.12580 0.13308 Eigenvalues --- 0.13649 0.13701 0.13715 0.14867 0.15770 Eigenvalues --- 0.16812 0.17931 0.18715 0.21958 0.23065 Eigenvalues --- 0.24069 0.24925 0.25203 0.25595 0.28481 Eigenvalues --- 0.33259 1.09214 1.09375 1.09410 1.11133 Eigenvalue 1 is 6.66D-05 Eigenvector: D3 D12 D6 D9 D1 1 -0.24400 -0.23952 -0.23648 -0.23435 -0.21521 D2 D10 D11 D4 D7 1 -0.21281 -0.21073 -0.20834 -0.20769 -0.20557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.37304811D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.13446 0.02826 -0.11047 -0.06532 0.01307 Iteration 1 RMS(Cart)= 0.00048539 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89273 0.00000 0.00000 0.00000 0.00000 3.89273 R2 3.89362 0.00000 0.00000 0.00000 0.00000 3.89362 R3 3.89266 0.00000 0.00000 0.00000 0.00000 3.89265 R4 3.89360 0.00000 0.00000 0.00000 0.00000 3.89360 R5 4.62028 0.00000 0.00001 -0.00001 0.00000 4.62029 R6 4.62028 0.00000 0.00001 -0.00001 0.00000 4.62028 R7 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 R8 2.21602 0.00000 0.00000 0.00000 0.00000 2.21602 R9 2.21727 0.00000 0.00000 0.00000 0.00000 2.21727 R10 2.21602 0.00000 0.00000 0.00000 0.00000 2.21602 R11 4.23569 0.00000 -0.00001 -0.00001 -0.00002 4.23567 R12 4.23559 0.00000 0.00000 0.00001 0.00001 4.23560 R13 4.23372 0.00000 0.00001 -0.00001 0.00000 4.23372 R14 4.23564 0.00000 0.00000 0.00000 0.00000 4.23564 R15 4.23565 0.00000 0.00000 0.00001 0.00001 4.23565 R16 4.23372 0.00000 0.00000 0.00000 0.00000 4.23372 A1 1.56216 0.00000 -0.00002 0.00000 -0.00003 1.56214 A2 1.56206 0.00000 0.00001 0.00000 0.00001 1.56207 A3 1.59355 0.00000 0.00002 0.00000 0.00002 1.59357 A4 1.59355 0.00000 0.00000 0.00001 0.00001 1.59356 A5 1.57954 0.00000 0.00000 -0.00001 -0.00002 1.57952 A6 1.57073 0.00000 0.00005 0.00001 0.00005 1.57078 A7 1.57099 0.00000 0.00003 0.00001 0.00004 1.57104 A8 1.57942 0.00000 0.00002 0.00001 0.00003 1.57945 A9 1.54805 0.00000 -0.00001 -0.00001 -0.00002 1.54803 A10 1.54804 0.00000 -0.00002 0.00000 -0.00002 1.54802 A11 1.57127 0.00000 -0.00003 -0.00002 -0.00005 1.57121 A12 1.57098 0.00000 -0.00004 0.00000 -0.00004 1.57094 A13 2.04678 0.00000 0.00007 0.00002 0.00009 2.04687 A14 2.04777 0.00000 -0.00007 -0.00004 -0.00011 2.04766 A15 2.10032 0.00000 -0.00001 0.00001 0.00000 2.10032 A16 1.72949 0.00000 -0.00001 0.00000 0.00000 1.72949 A17 1.73592 0.00000 0.00002 0.00000 0.00002 1.73594 A18 1.73599 0.00000 0.00000 0.00000 0.00000 1.73600 A19 2.04731 0.00000 0.00004 -0.00001 0.00003 2.04734 A20 2.04723 0.00000 -0.00005 0.00000 -0.00005 2.04717 A21 2.10032 0.00000 0.00001 0.00002 0.00003 2.10035 A22 1.72950 0.00000 -0.00001 0.00000 -0.00001 1.72949 A23 1.73595 0.00000 0.00001 0.00000 0.00001 1.73596 A24 1.73597 0.00000 0.00000 -0.00001 -0.00001 1.73596 A25 3.14159 0.00000 0.00000 0.00000 0.00001 3.14160 A26 3.14182 0.00000 0.00001 -0.00001 0.00000 3.14182 A27 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 A28 3.14180 0.00000 -0.00001 0.00001 0.00000 3.14181 A29 3.14147 0.00000 0.00003 0.00002 0.00005 3.14152 A30 3.12278 0.00000 -0.00002 0.00000 -0.00003 3.12275 A31 3.14149 0.00000 0.00002 0.00002 0.00004 3.14153 A32 3.12278 0.00000 -0.00002 -0.00001 -0.00003 3.12275 D1 2.11722 0.00000 -0.00043 -0.00018 -0.00061 2.11661 D2 -2.10979 0.00000 -0.00044 -0.00019 -0.00063 -2.11042 D3 0.00426 0.00000 -0.00051 -0.00022 -0.00073 0.00353 D4 0.55506 0.00000 -0.00040 -0.00018 -0.00059 0.55448 D5 2.61123 0.00000 -0.00041 -0.00019 -0.00060 2.61063 D6 -1.55790 0.00000 -0.00049 -0.00022 -0.00070 -1.55860 D7 -1.02448 0.00000 -0.00040 -0.00017 -0.00057 -1.02505 D8 1.03169 0.00000 -0.00041 -0.00018 -0.00058 1.03110 D9 -3.13745 0.00000 -0.00048 -0.00020 -0.00068 -3.13813 D10 -2.60389 0.00000 -0.00042 -0.00018 -0.00060 -2.60449 D11 -0.54773 0.00000 -0.00043 -0.00019 -0.00062 -0.54834 D12 1.56633 0.00000 -0.00050 -0.00021 -0.00071 1.56562 D13 0.00389 0.00000 -0.00011 -0.00013 -0.00023 0.00366 D14 -2.03251 0.00000 -0.00008 -0.00011 -0.00019 -2.03270 D15 2.12720 0.00000 0.00000 -0.00010 -0.00010 2.12710 D16 2.04030 0.00000 -0.00012 -0.00014 -0.00026 2.04003 D17 0.00390 0.00000 -0.00009 -0.00013 -0.00022 0.00368 D18 -2.11958 0.00000 -0.00002 -0.00012 -0.00014 -2.11971 D19 -2.11875 0.00000 -0.00024 -0.00017 -0.00041 -2.11916 D20 2.12804 0.00000 -0.00021 -0.00016 -0.00037 2.12767 D21 0.00456 0.00000 -0.00013 -0.00015 -0.00028 0.00428 D22 -2.11329 0.00000 0.00032 0.00005 0.00037 -2.11292 D23 2.11373 0.00000 0.00034 0.00006 0.00040 2.11413 D24 0.00024 0.00000 0.00038 0.00006 0.00045 0.00069 D25 -0.55113 0.00000 0.00030 0.00005 0.00035 -0.55078 D26 -2.60729 0.00000 0.00032 0.00006 0.00038 -2.60691 D27 1.56241 0.00000 0.00036 0.00006 0.00042 1.56283 D28 1.02841 0.00000 0.00029 0.00004 0.00033 1.02874 D29 -1.02775 0.00000 0.00031 0.00005 0.00036 -1.02739 D30 -3.14124 0.00000 0.00035 0.00005 0.00040 -3.14083 D31 2.60783 0.00000 0.00031 0.00005 0.00036 2.60819 D32 0.55167 0.00000 0.00033 0.00006 0.00039 0.55206 D33 -1.56182 0.00000 0.00037 0.00006 0.00043 -1.56139 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002180 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-9.576107D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.048166 0.122548 0.019488 2 6 0 -0.031959 0.130819 2.077856 3 6 0 2.106031 0.153146 0.117322 4 6 0 0.128148 0.114258 -2.038844 5 6 0 -2.011080 0.092075 -0.042564 6 8 0 3.276322 0.170640 0.189872 7 8 0 0.173652 0.109528 -3.211280 8 8 0 -3.183474 0.074776 -0.060991 9 8 0 -0.077622 0.135515 3.249168 10 15 0 0.015037 2.566360 -0.047339 11 15 0 0.086032 -2.321702 -0.024911 12 17 0 1.742925 3.590291 -1.042298 13 17 0 -1.665673 3.542307 -1.163826 14 17 0 -0.069295 3.749383 1.853369 15 17 0 1.846207 -3.305092 -1.004004 16 17 0 -1.561880 -3.355123 -1.138622 17 17 0 0.027682 -3.489370 1.886235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059943 0.000000 3 C 2.060416 2.900895 0.000000 4 C 2.059903 4.119846 2.926190 0.000000 5 C 2.060407 2.900794 4.120667 2.926076 0.000000 6 O 3.233007 3.809304 1.172668 3.857636 5.293092 7 O 3.233230 5.293174 3.849101 1.173328 3.848911 8 O 3.232995 3.809180 5.293089 3.857499 1.172666 9 O 3.232154 1.172211 3.817998 5.292057 3.817807 10 P 2.444950 3.232727 3.197338 3.160964 3.198009 11 P 2.444946 3.232710 3.197733 3.160950 3.197579 12 Cl 4.003104 4.985331 3.645619 3.960229 5.227767 13 Cl 4.004027 4.981543 5.230058 3.966733 3.644260 14 Cl 4.065815 3.625713 4.547398 5.329394 4.554229 15 Cl 4.003648 4.983057 3.644762 3.964161 5.229127 16 Cl 4.003456 4.983792 5.228663 3.962726 3.645037 17 Cl 4.065847 3.625747 4.551539 5.329397 4.550117 6 7 8 9 10 6 O 0.000000 7 O 4.604142 0.000000 8 O 6.465376 4.603892 0.000000 9 O 4.539765 6.465385 4.539511 0.000000 10 P 4.053606 4.008952 4.054461 4.096895 0.000000 11 P 4.054115 4.008928 4.053896 4.096864 4.888629 12 Cl 3.945068 4.391219 6.131168 5.802288 2.241423 13 Cl 6.133837 4.399904 3.942554 5.796779 2.241384 14 Cl 5.173759 6.241653 5.183206 3.874063 2.240390 15 Cl 3.943511 4.396491 6.132737 5.798997 6.224334 16 Cl 6.132218 4.394518 3.943990 5.800024 6.224269 17 Cl 5.179477 6.241637 5.177484 3.874076 6.356943 11 12 13 14 15 11 P 0.000000 12 Cl 6.223507 0.000000 13 Cl 6.225126 3.411102 0.000000 14 Cl 6.356897 3.419699 3.419761 0.000000 15 Cl 2.241404 6.896263 7.697124 7.848525 0.000000 16 Cl 2.241411 7.692190 6.898256 7.851995 3.411112 17 Cl 2.240387 7.851112 7.849509 7.239477 3.419718 16 17 16 Cl 0.000000 17 Cl 3.419721 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000004 0.056948 -0.000338 2 6 0 -0.000001 2.116886 -0.004915 3 6 0 0.000414 0.079363 2.059956 4 6 0 -0.000007 -2.002950 0.004096 5 6 0 -0.000424 0.070341 -2.060701 6 8 0 0.000662 0.109012 3.232250 7 8 0 -0.000020 -3.176275 0.006569 8 8 0 -0.000696 0.094856 -3.233110 9 8 0 -0.000013 3.289094 -0.007587 10 15 0 2.444321 0.001280 -0.000188 11 15 0 -2.444308 0.001290 0.000166 12 17 0 3.447726 -1.052228 1.704886 13 17 0 3.449559 -1.048851 -1.706214 14 17 0 3.619715 1.908578 0.002420 15 17 0 -3.448533 -1.045677 1.708759 16 17 0 -3.448693 -1.055408 -1.702339 17 17 0 -3.619757 1.908545 -0.005221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991644 0.1332370 0.1331258 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 996.0023838467 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031121 A.U. after 10 cycles Convg = 0.5393D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000000059 -0.000000888 -0.000001161 2 6 0.000000119 0.000000158 0.000000184 3 6 -0.000000920 0.000000114 -0.000000364 4 6 0.000000888 -0.000000012 -0.000001044 5 6 -0.000001942 0.000000689 0.000000283 6 8 0.000000069 0.000000048 -0.000000516 7 8 -0.000000271 0.000000158 0.000001324 8 8 0.000001689 0.000000134 -0.000000080 9 8 0.000000019 0.000000128 -0.000000610 10 15 0.000001247 -0.000001672 0.000002319 11 15 0.000000419 0.000000232 0.000000295 12 17 0.000000256 0.000000315 0.000000643 13 17 -0.000000994 -0.000000420 -0.000000620 14 17 -0.000000135 0.000000784 -0.000000892 15 17 -0.000000331 0.000000848 -0.000000018 16 17 -0.000000471 -0.000000369 0.000000188 17 17 0.000000417 -0.000000247 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003310 RMS 0.000000827 Search for a local minimum. Step number 23 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.32D-09 DEPred=-9.58D-10 R= 7.65D+00 Trust test= 7.65D+00 RLast= 2.71D-03 DXMaxT set to 7.11D-01 ITU= 0 0 0 0 0 1 -1 0 0 0 0 0 1 1 0 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00003 0.00125 0.01827 0.02706 0.02972 Eigenvalues --- 0.03481 0.03641 0.04449 0.04473 0.04656 Eigenvalues --- 0.05581 0.06172 0.07128 0.07779 0.08510 Eigenvalues --- 0.09403 0.09742 0.09946 0.10491 0.11005 Eigenvalues --- 0.11254 0.11435 0.11598 0.12806 0.13243 Eigenvalues --- 0.13658 0.13679 0.13714 0.15409 0.16253 Eigenvalues --- 0.17457 0.17495 0.18794 0.21561 0.22846 Eigenvalues --- 0.24070 0.24745 0.25372 0.25688 0.28697 Eigenvalues --- 0.32483 1.09130 1.09273 1.09408 1.11071 Eigenvalue 1 is 2.84D-05 Eigenvector: D3 D12 D6 D9 D2 1 -0.25740 -0.25257 -0.24991 -0.24479 -0.22396 D1 D11 D10 D5 D4 1 -0.22279 -0.21913 -0.21796 -0.21648 -0.21531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.28543060D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.62996 -1.68021 -0.10644 0.16522 -0.00853 Iteration 1 RMS(Cart)= 0.00156939 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89273 0.00000 0.00001 -0.00001 0.00000 3.89273 R2 3.89362 0.00000 -0.00001 -0.00001 -0.00001 3.89361 R3 3.89265 0.00000 -0.00001 0.00000 0.00000 3.89265 R4 3.89360 0.00000 0.00000 0.00000 0.00001 3.89361 R5 4.62029 0.00000 0.00000 0.00000 0.00000 4.62028 R6 4.62028 0.00000 -0.00001 0.00000 -0.00001 4.62027 R7 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 R8 2.21602 0.00000 0.00000 0.00000 0.00000 2.21602 R9 2.21727 0.00000 0.00000 0.00000 0.00000 2.21727 R10 2.21602 0.00000 0.00000 0.00000 0.00000 2.21602 R11 4.23567 0.00000 -0.00003 0.00000 -0.00003 4.23564 R12 4.23560 0.00000 0.00002 0.00001 0.00003 4.23563 R13 4.23372 0.00000 -0.00001 0.00000 0.00000 4.23372 R14 4.23564 0.00000 -0.00001 0.00000 -0.00001 4.23563 R15 4.23565 0.00000 0.00002 0.00000 0.00002 4.23567 R16 4.23372 0.00000 0.00000 0.00000 0.00000 4.23372 A1 1.56214 0.00000 -0.00005 -0.00001 -0.00006 1.56208 A2 1.56207 0.00000 0.00005 0.00000 0.00005 1.56213 A3 1.59357 0.00000 0.00002 0.00000 0.00002 1.59359 A4 1.59356 0.00000 0.00001 0.00000 0.00001 1.59357 A5 1.57952 0.00000 -0.00005 0.00000 -0.00006 1.57946 A6 1.57078 0.00000 0.00012 0.00002 0.00014 1.57093 A7 1.57104 0.00000 0.00010 0.00001 0.00011 1.57115 A8 1.57945 0.00000 0.00005 0.00002 0.00007 1.57952 A9 1.54803 0.00000 -0.00001 0.00000 -0.00001 1.54802 A10 1.54802 0.00000 -0.00001 0.00000 -0.00001 1.54802 A11 1.57121 0.00000 -0.00013 -0.00003 -0.00015 1.57106 A12 1.57094 0.00000 -0.00009 0.00000 -0.00010 1.57085 A13 2.04687 0.00000 0.00023 0.00004 0.00027 2.04714 A14 2.04766 0.00000 -0.00023 -0.00006 -0.00029 2.04737 A15 2.10032 0.00000 -0.00002 0.00003 0.00001 2.10032 A16 1.72949 0.00000 0.00000 0.00000 0.00000 1.72949 A17 1.73594 0.00000 0.00003 0.00000 0.00003 1.73596 A18 1.73600 0.00000 0.00000 -0.00001 -0.00001 1.73599 A19 2.04734 0.00000 0.00013 0.00001 0.00014 2.04747 A20 2.04717 0.00000 -0.00013 -0.00003 -0.00016 2.04701 A21 2.10035 0.00000 0.00001 0.00001 0.00003 2.10038 A22 1.72949 0.00000 -0.00001 0.00001 0.00000 1.72949 A23 1.73596 0.00000 0.00002 0.00001 0.00003 1.73599 A24 1.73596 0.00000 -0.00002 0.00000 -0.00003 1.73593 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A26 3.14182 0.00000 0.00000 0.00000 -0.00001 3.14181 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14181 0.00000 0.00001 -0.00001 0.00001 3.14182 A29 3.14152 0.00000 0.00011 0.00001 0.00012 3.14163 A30 3.12275 0.00000 -0.00003 0.00003 0.00000 3.12276 A31 3.14153 0.00000 0.00009 0.00000 0.00009 3.14162 A32 3.12275 0.00000 -0.00003 0.00003 0.00000 3.12275 D1 2.11661 0.00000 -0.00166 -0.00035 -0.00201 2.11461 D2 -2.11042 0.00000 -0.00166 -0.00037 -0.00202 -2.11244 D3 0.00353 0.00000 -0.00191 -0.00041 -0.00232 0.00121 D4 0.55448 0.00000 -0.00162 -0.00033 -0.00195 0.55253 D5 2.61063 0.00000 -0.00161 -0.00035 -0.00196 2.60866 D6 -1.55860 0.00000 -0.00187 -0.00040 -0.00227 -1.56087 D7 -1.02505 0.00000 -0.00156 -0.00033 -0.00189 -1.02694 D8 1.03110 0.00000 -0.00156 -0.00035 -0.00190 1.02920 D9 -3.13813 0.00000 -0.00181 -0.00039 -0.00220 -3.14033 D10 -2.60449 0.00000 -0.00161 -0.00034 -0.00196 -2.60645 D11 -0.54834 0.00000 -0.00161 -0.00036 -0.00197 -0.55031 D12 1.56562 0.00000 -0.00187 -0.00041 -0.00227 1.56334 D13 0.00366 0.00000 -0.00047 -0.00022 -0.00069 0.00297 D14 -2.03270 0.00000 -0.00045 -0.00021 -0.00065 -2.03335 D15 2.12710 0.00000 -0.00017 -0.00017 -0.00034 2.12676 D16 2.04003 0.00000 -0.00047 -0.00024 -0.00071 2.03932 D17 0.00368 0.00000 -0.00045 -0.00023 -0.00067 0.00300 D18 -2.11971 0.00000 -0.00017 -0.00019 -0.00036 -2.12007 D19 -2.11916 0.00000 -0.00086 -0.00031 -0.00117 -2.12033 D20 2.12767 0.00000 -0.00084 -0.00029 -0.00113 2.12654 D21 0.00428 0.00000 -0.00056 -0.00026 -0.00082 0.00346 D22 -2.11292 0.00000 0.00119 0.00013 0.00131 -2.11161 D23 2.11413 0.00000 0.00120 0.00014 0.00134 2.11547 D24 0.00069 0.00000 0.00136 0.00016 0.00152 0.00221 D25 -0.55078 0.00000 0.00114 0.00011 0.00126 -0.54952 D26 -2.60691 0.00000 0.00116 0.00012 0.00128 -2.60563 D27 1.56283 0.00000 0.00132 0.00014 0.00146 1.56429 D28 1.02874 0.00000 0.00109 0.00011 0.00119 1.02994 D29 -1.02739 0.00000 0.00110 0.00012 0.00122 -1.02617 D30 -3.14083 0.00000 0.00126 0.00014 0.00140 -3.13944 D31 2.60819 0.00000 0.00114 0.00012 0.00126 2.60945 D32 0.55206 0.00000 0.00115 0.00014 0.00129 0.55335 D33 -1.56139 0.00000 0.00131 0.00016 0.00147 -1.55992 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006897 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-2.505706D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0599 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0604 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0599 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0604 -DE/DX = 0.0 ! ! R5 R(1,10) 2.445 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4449 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1722 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1727 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1733 -DE/DX = 0.0 ! ! R10 R(5,8) 1.1727 -DE/DX = 0.0 ! ! R11 R(10,12) 2.2414 -DE/DX = 0.0 ! ! R12 R(10,13) 2.2414 -DE/DX = 0.0 ! ! R13 R(10,14) 2.2404 -DE/DX = 0.0 ! ! R14 R(11,15) 2.2414 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2414 -DE/DX = 0.0 ! ! R16 R(11,17) 2.2404 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.504 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.5003 -DE/DX = 0.0 ! ! A3 A(2,1,10) 91.3048 -DE/DX = 0.0 ! ! A4 A(2,1,11) 91.3043 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.5 -DE/DX = 0.0 ! ! A6 A(3,1,10) 89.9993 -DE/DX = 0.0 ! ! A7 A(3,1,11) 90.0138 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.4958 -DE/DX = 0.0 ! ! A9 A(4,1,10) 88.6956 -DE/DX = 0.0 ! ! A10 A(4,1,11) 88.6952 -DE/DX = 0.0 ! ! A11 A(5,1,10) 90.0239 -DE/DX = 0.0 ! ! A12 A(5,1,11) 90.0084 -DE/DX = 0.0 ! ! A13 A(1,10,12) 117.2773 -DE/DX = 0.0 ! ! A14 A(1,10,13) 117.3222 -DE/DX = 0.0 ! ! A15 A(1,10,14) 120.3392 -DE/DX = 0.0 ! ! A16 A(12,10,13) 99.0925 -DE/DX = 0.0 ! ! A17 A(12,10,14) 99.4618 -DE/DX = 0.0 ! ! A18 A(13,10,14) 99.4654 -DE/DX = 0.0 ! ! A19 A(1,11,15) 117.3038 -DE/DX = 0.0 ! ! A20 A(1,11,16) 117.2944 -DE/DX = 0.0 ! ! A21 A(1,11,17) 120.3411 -DE/DX = 0.0 ! ! A22 A(15,11,16) 99.0926 -DE/DX = 0.0 ! ! A23 A(15,11,17) 99.4632 -DE/DX = 0.0 ! ! A24 A(16,11,17) 99.4631 -DE/DX = 0.0 ! ! A25 L(1,2,9,10,-1) 180.0005 -DE/DX = 0.0 ! ! A26 L(1,3,6,10,-1) 180.013 -DE/DX = 0.0 ! ! A27 L(1,4,7,11,-1) 179.9996 -DE/DX = 0.0 ! ! A28 L(1,5,8,11,-1) 180.0124 -DE/DX = 0.0 ! ! A29 L(1,2,9,10,-2) 179.9956 -DE/DX = 0.0 ! ! A30 L(1,3,6,10,-2) 178.9206 -DE/DX = 0.0 ! ! A31 L(1,4,7,11,-2) 179.9966 -DE/DX = 0.0 ! ! A32 L(1,5,8,11,-2) 178.9205 -DE/DX = 0.0 ! ! D1 D(2,1,10,12) 121.2731 -DE/DX = 0.0 ! ! D2 D(2,1,10,13) -120.9183 -DE/DX = 0.0 ! ! D3 D(2,1,10,14) 0.2025 -DE/DX = 0.0 ! ! D4 D(3,1,10,12) 31.7692 -DE/DX = 0.0 ! ! D5 D(3,1,10,13) 149.5779 -DE/DX = 0.0 ! ! D6 D(3,1,10,14) -89.3014 -DE/DX = 0.0 ! ! D7 D(4,1,10,12) -58.7309 -DE/DX = 0.0 ! ! D8 D(4,1,10,13) 59.0777 -DE/DX = 0.0 ! ! D9 D(4,1,10,14) -179.8015 -DE/DX = 0.0 ! ! D10 D(5,1,10,12) -149.2263 -DE/DX = 0.0 ! ! D11 D(5,1,10,13) -31.4176 -DE/DX = 0.0 ! ! D12 D(5,1,10,14) 89.7032 -DE/DX = 0.0 ! ! D13 D(12,10,11,15) 0.2097 -DE/DX = 0.0 ! ! D14 D(12,10,11,16) -116.4649 -DE/DX = 0.0 ! ! D15 D(12,10,11,17) 121.8738 -DE/DX = 0.0 ! ! D16 D(13,10,11,15) 116.8853 -DE/DX = 0.0 ! ! D17 D(13,10,11,16) 0.2106 -DE/DX = 0.0 ! ! D18 D(13,10,11,17) -121.4507 -DE/DX = 0.0 ! ! D19 D(14,10,11,15) -121.4188 -DE/DX = 0.0 ! ! D20 D(14,10,11,16) 121.9066 -DE/DX = 0.0 ! ! D21 D(14,10,11,17) 0.2453 -DE/DX = 0.0 ! ! D22 D(2,1,11,15) -121.0614 -DE/DX = 0.0 ! ! D23 D(2,1,11,16) 121.1309 -DE/DX = 0.0 ! ! D24 D(2,1,11,17) 0.0395 -DE/DX = 0.0 ! ! D25 D(3,1,11,15) -31.5572 -DE/DX = 0.0 ! ! D26 D(3,1,11,16) -149.3649 -DE/DX = 0.0 ! ! D27 D(3,1,11,17) 89.5436 -DE/DX = 0.0 ! ! D28 D(4,1,11,15) 58.9426 -DE/DX = 0.0 ! ! D29 D(4,1,11,16) -58.8651 -DE/DX = 0.0 ! ! D30 D(4,1,11,17) -179.9565 -DE/DX = 0.0 ! ! D31 D(5,1,11,15) 149.4383 -DE/DX = 0.0 ! ! D32 D(5,1,11,16) 31.6306 -DE/DX = 0.0 ! ! D33 D(5,1,11,17) -89.4608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.048166 0.122548 0.019488 2 6 0 -0.031959 0.130819 2.077856 3 6 0 2.106031 0.153146 0.117322 4 6 0 0.128148 0.114258 -2.038844 5 6 0 -2.011080 0.092075 -0.042564 6 8 0 3.276322 0.170640 0.189872 7 8 0 0.173652 0.109528 -3.211280 8 8 0 -3.183474 0.074776 -0.060991 9 8 0 -0.077622 0.135515 3.249168 10 15 0 0.015037 2.566360 -0.047339 11 15 0 0.086032 -2.321702 -0.024911 12 17 0 1.742925 3.590291 -1.042298 13 17 0 -1.665673 3.542307 -1.163826 14 17 0 -0.069295 3.749383 1.853369 15 17 0 1.846207 -3.305092 -1.004004 16 17 0 -1.561880 -3.355123 -1.138622 17 17 0 0.027682 -3.489370 1.886235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059943 0.000000 3 C 2.060416 2.900895 0.000000 4 C 2.059903 4.119846 2.926190 0.000000 5 C 2.060407 2.900794 4.120667 2.926076 0.000000 6 O 3.233007 3.809304 1.172668 3.857636 5.293092 7 O 3.233230 5.293174 3.849101 1.173328 3.848911 8 O 3.232995 3.809180 5.293089 3.857499 1.172666 9 O 3.232154 1.172211 3.817998 5.292057 3.817807 10 P 2.444950 3.232727 3.197338 3.160964 3.198009 11 P 2.444946 3.232710 3.197733 3.160950 3.197579 12 Cl 4.003104 4.985331 3.645619 3.960229 5.227767 13 Cl 4.004027 4.981543 5.230058 3.966733 3.644260 14 Cl 4.065815 3.625713 4.547398 5.329394 4.554229 15 Cl 4.003648 4.983057 3.644762 3.964161 5.229127 16 Cl 4.003456 4.983792 5.228663 3.962726 3.645037 17 Cl 4.065847 3.625747 4.551539 5.329397 4.550117 6 7 8 9 10 6 O 0.000000 7 O 4.604142 0.000000 8 O 6.465376 4.603892 0.000000 9 O 4.539765 6.465385 4.539511 0.000000 10 P 4.053606 4.008952 4.054461 4.096895 0.000000 11 P 4.054115 4.008928 4.053896 4.096864 4.888629 12 Cl 3.945068 4.391219 6.131168 5.802288 2.241423 13 Cl 6.133837 4.399904 3.942554 5.796779 2.241384 14 Cl 5.173759 6.241653 5.183206 3.874063 2.240390 15 Cl 3.943511 4.396491 6.132737 5.798997 6.224334 16 Cl 6.132218 4.394518 3.943990 5.800024 6.224269 17 Cl 5.179477 6.241637 5.177484 3.874076 6.356943 11 12 13 14 15 11 P 0.000000 12 Cl 6.223507 0.000000 13 Cl 6.225126 3.411102 0.000000 14 Cl 6.356897 3.419699 3.419761 0.000000 15 Cl 2.241404 6.896263 7.697124 7.848525 0.000000 16 Cl 2.241411 7.692190 6.898256 7.851995 3.411112 17 Cl 2.240387 7.851112 7.849509 7.239477 3.419718 16 17 16 Cl 0.000000 17 Cl 3.419721 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000004 0.056948 -0.000338 2 6 0 -0.000001 2.116886 -0.004915 3 6 0 0.000414 0.079363 2.059956 4 6 0 -0.000007 -2.002950 0.004096 5 6 0 -0.000424 0.070341 -2.060701 6 8 0 0.000662 0.109012 3.232250 7 8 0 -0.000020 -3.176275 0.006569 8 8 0 -0.000696 0.094856 -3.233110 9 8 0 -0.000013 3.289094 -0.007587 10 15 0 2.444321 0.001280 -0.000188 11 15 0 -2.444308 0.001290 0.000166 12 17 0 3.447726 -1.052228 1.704886 13 17 0 3.449559 -1.048851 -1.706214 14 17 0 3.619715 1.908578 0.002420 15 17 0 -3.448533 -1.045677 1.708759 16 17 0 -3.448693 -1.055408 -1.702339 17 17 0 -3.619757 1.908545 -0.005221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991644 0.1332370 0.1331258 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28397 -19.28306 -19.28305 -19.28278 -10.37113 Alpha occ. eigenvalues -- -10.37089 -10.37072 -10.37071 -2.53008 -1.55947 Alpha occ. eigenvalues -- -1.55486 -1.55466 -1.20137 -1.20051 -1.19991 Alpha occ. eigenvalues -- -1.19973 -0.90487 -0.90413 -0.85127 -0.85126 Alpha occ. eigenvalues -- -0.85063 -0.85062 -0.67899 -0.66681 -0.62324 Alpha occ. eigenvalues -- -0.60728 -0.59712 -0.59683 -0.52215 -0.51370 Alpha occ. eigenvalues -- -0.50928 -0.50727 -0.50695 -0.50440 -0.50127 Alpha occ. eigenvalues -- -0.50111 -0.49714 -0.49043 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46717 -0.46513 -0.46468 -0.44295 -0.44274 Alpha occ. eigenvalues -- -0.43795 -0.37768 -0.37754 -0.37749 -0.37742 Alpha occ. eigenvalues -- -0.36849 -0.35889 -0.35847 -0.35844 -0.35794 Alpha occ. eigenvalues -- -0.35265 -0.35259 -0.35087 -0.29545 -0.29487 Alpha occ. eigenvalues -- -0.29419 Alpha virt. eigenvalues -- -0.18306 -0.16607 -0.14272 -0.14196 -0.10851 Alpha virt. eigenvalues -- -0.10630 -0.10065 -0.10029 -0.09851 -0.08857 Alpha virt. eigenvalues -- -0.05058 -0.03729 -0.03699 -0.02650 -0.01552 Alpha virt. eigenvalues -- 0.00914 0.01919 0.01938 0.02444 0.04423 Alpha virt. eigenvalues -- 0.19278 0.21688 0.21823 0.22081 0.22380 Alpha virt. eigenvalues -- 0.26682 0.27161 0.29709 0.29757 0.30810 Alpha virt. eigenvalues -- 0.31685 0.32352 0.34949 0.34996 0.37039 Alpha virt. eigenvalues -- 0.42288 0.43771 0.43855 0.45962 0.46557 Alpha virt. eigenvalues -- 0.49122 0.50131 0.52818 0.53589 0.54353 Alpha virt. eigenvalues -- 0.56081 0.56099 0.56866 0.62378 0.62955 Alpha virt. eigenvalues -- 0.64069 0.64105 0.65721 0.66252 0.66305 Alpha virt. eigenvalues -- 0.66336 0.66766 0.67494 0.68162 0.68892 Alpha virt. eigenvalues -- 0.71656 0.72027 0.72226 0.72358 0.72457 Alpha virt. eigenvalues -- 0.73576 0.76087 0.76406 0.77716 0.78498 Alpha virt. eigenvalues -- 0.78753 0.79063 0.79700 0.80232 0.82240 Alpha virt. eigenvalues -- 0.82787 0.86431 0.89052 0.89336 0.91805 Alpha virt. eigenvalues -- 0.92694 1.16135 1.20548 1.20924 1.66934 Alpha virt. eigenvalues -- 1.74720 1.74880 1.76676 6.01878 6.17138 Alpha virt. eigenvalues -- 6.27251 6.56733 6.78072 7.88005 12.42746 Alpha virt. eigenvalues -- 15.96760 17.25092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315740 -0.055490 -0.017400 0.008418 -0.017648 0.009872 2 C -0.055490 5.382126 0.007447 -0.012339 0.007429 -0.000639 3 C -0.017400 0.007447 5.330121 0.011886 -0.012643 0.596392 4 C 0.008418 -0.012339 0.011886 5.289707 0.011868 -0.000245 5 C -0.017648 0.007429 -0.012643 0.011868 5.330477 0.000029 6 O 0.009872 -0.000639 0.596392 -0.000245 0.000029 7.478425 7 O 0.010362 0.000029 -0.000355 0.594663 -0.000356 0.000030 8 O 0.009870 -0.000639 0.000029 -0.000245 0.596403 0.000000 9 O 0.010145 0.597785 -0.000546 0.000028 -0.000547 0.000042 10 P -0.009363 -0.003912 -0.006046 -0.008913 -0.005989 -0.001144 11 P -0.009358 -0.003914 -0.006010 -0.008915 -0.006029 -0.001146 12 Cl -0.057856 0.000319 0.002289 0.001934 0.000135 0.000028 13 Cl -0.057794 0.000322 0.000133 0.001922 0.002291 0.000000 14 Cl -0.052776 0.002668 0.000683 0.000066 0.000675 0.000007 15 Cl -0.057821 0.000321 0.002290 0.001928 0.000134 0.000028 16 Cl -0.057830 0.000320 0.000134 0.001928 0.002290 0.000000 17 Cl -0.052776 0.002669 0.000679 0.000066 0.000680 0.000006 7 8 9 10 11 12 1 Mo 0.010362 0.009870 0.010145 -0.009363 -0.009358 -0.057856 2 C 0.000029 -0.000639 0.597785 -0.003912 -0.003914 0.000319 3 C -0.000355 0.000029 -0.000546 -0.006046 -0.006010 0.002289 4 C 0.594663 -0.000245 0.000028 -0.008913 -0.008915 0.001934 5 C -0.000356 0.596403 -0.000547 -0.005989 -0.006029 0.000135 6 O 0.000030 0.000000 0.000042 -0.001144 -0.001146 0.000028 7 O 7.483547 0.000030 0.000000 -0.001146 -0.001146 0.000059 8 O 0.000030 7.478391 0.000042 -0.001146 -0.001145 0.000000 9 O 0.000000 0.000042 7.473182 -0.001186 -0.001186 0.000000 10 P -0.001146 -0.001146 -0.001186 4.253895 -0.004781 0.162512 11 P -0.001146 -0.001145 -0.001186 -0.004781 4.253892 0.000047 12 Cl 0.000059 0.000000 0.000000 0.162512 0.000047 7.078867 13 Cl 0.000058 0.000027 0.000000 0.162582 0.000047 -0.034081 14 Cl 0.000000 0.000006 -0.000014 0.167369 0.000031 -0.033747 15 Cl 0.000059 0.000000 0.000000 0.000047 0.162557 0.000000 16 Cl 0.000059 0.000028 0.000000 0.000047 0.162538 0.000000 17 Cl 0.000000 0.000007 -0.000014 0.000031 0.167371 0.000000 13 14 15 16 17 1 Mo -0.057794 -0.052776 -0.057821 -0.057830 -0.052776 2 C 0.000322 0.002668 0.000321 0.000320 0.002669 3 C 0.000133 0.000683 0.002290 0.000134 0.000679 4 C 0.001922 0.000066 0.001928 0.001928 0.000066 5 C 0.002291 0.000675 0.000134 0.002290 0.000680 6 O 0.000000 0.000007 0.000028 0.000000 0.000006 7 O 0.000058 0.000000 0.000059 0.000059 0.000000 8 O 0.000027 0.000006 0.000000 0.000028 0.000007 9 O 0.000000 -0.000014 0.000000 0.000000 -0.000014 10 P 0.162582 0.167369 0.000047 0.000047 0.000031 11 P 0.000047 0.000031 0.162557 0.162538 0.167371 12 Cl -0.034081 -0.033747 0.000000 0.000000 0.000000 13 Cl 7.078665 -0.033749 0.000000 0.000000 0.000000 14 Cl -0.033749 7.064099 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.078745 -0.034080 -0.033750 16 Cl 0.000000 0.000000 -0.034080 7.078790 -0.033748 17 Cl 0.000000 0.000000 -0.033750 -0.033748 7.064095 Mulliken atomic charges: 1 1 Mo 0.081704 2 C 0.075499 3 C 0.090918 4 C 0.106243 5 C 0.090802 6 O -0.081684 7 O -0.085892 8 O -0.081656 9 O -0.077727 10 P 0.297142 11 P 0.297145 12 Cl -0.120505 13 Cl -0.120423 14 Cl -0.115318 15 Cl -0.120456 16 Cl -0.120476 17 Cl -0.115315 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081704 2 C 0.075499 3 C 0.090918 4 C 0.106243 5 C 0.090802 6 O -0.081684 7 O -0.085892 8 O -0.081656 9 O -0.077727 10 P 0.297142 11 P 0.297145 12 Cl -0.120505 13 Cl -0.120423 14 Cl -0.115318 15 Cl -0.120456 16 Cl -0.120476 17 Cl -0.115315 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4591.3381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.3043 Z= -0.0018 Tot= 0.3043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6820 YY= -173.1396 ZZ= -173.2918 XY= -0.0003 XZ= -0.0040 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3109 YY= 2.2316 ZZ= 2.0793 XY= -0.0003 XZ= -0.0040 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -1.3340 ZZZ= -0.0077 XYY= 0.0002 XXY= 1.8949 XXZ= -0.0112 XZZ= 0.0005 YZZ= 1.9939 YYZ= 0.0039 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.7456 YYYY= -2111.3563 ZZZZ= -2105.2553 XXXY= -0.0027 XXXZ= -0.0086 YYYX= -0.0009 YYYZ= 0.4354 ZZZX= -0.0328 ZZZY= -0.4338 XXYY= -1428.1732 XXZZ= -1430.2591 YYZZ= -636.6090 XXYZ= 0.0054 YYXZ= -0.0055 ZZXY= -0.0004 N-N= 9.960023838467D+02 E-N=-3.394770363308D+03 KE= 5.115342754572D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\01-Fe b-2012\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conv er=9\\Mo Trans 2nd Optimisation\\0,1\Mo,0.048166404,0.1225475942,0.019 4883289\C,-0.0319588366,0.1308189062,2.0778562988\C,2.1060308756,0.153 1455527,0.1173222636\C,0.1281478881,0.1142581384,-2.0388442581\C,-2.01 10803266,0.0920746367,-0.042564435\O,3.2763221229,0.1706395949,0.18987 16571\O,0.173652473,0.109528459,-3.2112795715\O,-3.1834735758,0.074775 7812,-0.060991379\O,-0.0776220258,0.1355154875,3.2491680262\P,0.015037 4187,2.5663599593,-0.047339032\P,0.0860320859,-2.3217020975,-0.0249113 53\Cl,1.7429253736,3.5902912191,-1.0422978997\Cl,-1.6656734524,3.54230 65456,-1.1638256743\Cl,-0.0692951153,3.7493829235,1.8533690524\Cl,1.84 62070278,-3.3050918524,-1.0040040904\Cl,-1.5618799414,-3.3551227063,-1 .1386223602\Cl,0.0276822543,-3.4893697322,1.8862350061\\Version=EM64L- G09RevB.01\State=1-A\HF=-623.5760311\RMSD=5.393e-10\RMSF=7.652e-07\Dip ole=-0.0051037,0.0005066,0.1196012\Quadrupole=1.5451404,-3.2040206,1.6 588803,0.0656608,-0.0041865,0.0219262\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 1 hours 41 minutes 7.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 1 02:58:12 2012.