Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36765/Gau-22587.inp -scrdir=/home/scan-user-1/run/36765/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 22588. 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 3-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5095808.cx1/rwf ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 C 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 C 1 B4 3 A3 2 D2 0 O 2 B5 1 A4 3 D3 0 O 3 B6 1 A5 2 D4 0 O 5 B7 1 A6 3 D5 0 O 4 B8 1 A7 3 D6 0 P 1 B9 3 A8 7 D7 0 P 1 B10 3 A9 7 D8 0 Cl 10 B11 1 A10 3 D9 0 Cl 10 B12 1 A11 3 D10 0 Cl 10 B13 1 A12 3 D11 0 Cl 11 B14 1 A13 3 D12 0 Cl 11 B15 1 A14 3 D13 0 Cl 11 B16 1 A15 3 D14 0 Variables: B1 2.0602 B2 2.06018 B3 2.10754 B4 2.10754 B5 1.19421 B6 1.19422 B7 1.19247 B8 1.19247 B9 2.52868 B10 2.52855 B11 2.40809 B12 2.39838 B13 2.39832 B14 2.39839 B15 2.39841 B16 2.408 A1 86.75156 A2 89.55435 A3 89.55607 A4 177.52746 A5 177.53307 A6 178.59041 A7 178.58952 A8 176.2894 A9 89.52636 A10 116.10217 A11 121.77869 A12 121.79329 A13 121.78518 A14 121.79351 A15 116.10552 D1 89.57549 D2 -89.57907 D3 0.0302 D4 -0.00286 D5 43.00274 D6 -43.10013 D7 0.00548 D8 179.99139 D9 -27.88567 D10 89.53922 D11 -145.32174 D12 -144.42387 D13 90.44911 D14 -26.98944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0602 estimate D2E/DX2 ! ! R2 R(1,3) 2.0602 estimate D2E/DX2 ! ! R3 R(1,4) 2.1075 estimate D2E/DX2 ! ! R4 R(1,5) 2.1075 estimate D2E/DX2 ! ! R5 R(1,10) 2.5287 estimate D2E/DX2 ! ! R6 R(1,11) 2.5286 estimate D2E/DX2 ! ! R7 R(2,6) 1.1942 estimate D2E/DX2 ! ! R8 R(3,7) 1.1942 estimate D2E/DX2 ! ! R9 R(4,9) 1.1925 estimate D2E/DX2 ! ! R10 R(5,8) 1.1925 estimate D2E/DX2 ! ! R11 R(10,12) 2.4081 estimate D2E/DX2 ! ! R12 R(10,13) 2.3984 estimate D2E/DX2 ! ! R13 R(10,14) 2.3983 estimate D2E/DX2 ! ! R14 R(11,15) 2.3984 estimate D2E/DX2 ! ! R15 R(11,16) 2.3984 estimate D2E/DX2 ! ! R16 R(11,17) 2.408 estimate D2E/DX2 ! ! A1 A(2,1,3) 86.7516 estimate D2E/DX2 ! ! A2 A(2,1,4) 89.5509 estimate D2E/DX2 ! ! A3 A(2,1,5) 89.5546 estimate D2E/DX2 ! ! A4 A(2,1,10) 89.5378 estimate D2E/DX2 ! ! A5 A(3,1,4) 89.5544 estimate D2E/DX2 ! ! A6 A(3,1,5) 89.5561 estimate D2E/DX2 ! ! A7 A(3,1,11) 89.5264 estimate D2E/DX2 ! ! A8 A(4,1,10) 90.4167 estimate D2E/DX2 ! ! A9 A(4,1,11) 90.415 estimate D2E/DX2 ! ! A10 A(5,1,10) 90.4163 estimate D2E/DX2 ! ! A11 A(5,1,11) 90.423 estimate D2E/DX2 ! ! A12 A(10,1,11) 94.1842 estimate D2E/DX2 ! ! A13 A(1,10,12) 116.1022 estimate D2E/DX2 ! ! A14 A(1,10,13) 121.7787 estimate D2E/DX2 ! ! A15 A(1,10,14) 121.7933 estimate D2E/DX2 ! ! A16 A(12,10,13) 96.8862 estimate D2E/DX2 ! ! A17 A(12,10,14) 96.8852 estimate D2E/DX2 ! ! A18 A(13,10,14) 97.9554 estimate D2E/DX2 ! ! A19 A(1,11,15) 121.7852 estimate D2E/DX2 ! ! A20 A(1,11,16) 121.7935 estimate D2E/DX2 ! ! A21 A(1,11,17) 116.1055 estimate D2E/DX2 ! ! A22 A(15,11,16) 97.9434 estimate D2E/DX2 ! ! A23 A(15,11,17) 96.8867 estimate D2E/DX2 ! ! A24 A(16,11,17) 96.8845 estimate D2E/DX2 ! ! A25 L(1,2,6,10,-1) 182.4725 estimate D2E/DX2 ! ! A26 L(1,3,7,11,-1) 182.4669 estimate D2E/DX2 ! ! A27 L(1,4,9,11,-1) 180.9471 estimate D2E/DX2 ! ! A28 L(1,5,8,11,-1) 180.9447 estimate D2E/DX2 ! ! A29 L(1,2,6,10,-2) 180.0018 estimate D2E/DX2 ! ! A30 L(1,3,7,11,-2) 179.9995 estimate D2E/DX2 ! ! A31 L(1,4,9,11,-2) 181.3752 estimate D2E/DX2 ! ! A32 L(1,5,8,11,-2) 178.6234 estimate D2E/DX2 ! ! D1 D(2,1,10,12) -27.8773 estimate D2E/DX2 ! ! D2 D(2,1,10,13) 89.5475 estimate D2E/DX2 ! ! D3 D(2,1,10,14) -145.3134 estimate D2E/DX2 ! ! D4 D(4,1,10,12) -117.4249 estimate D2E/DX2 ! ! D5 D(4,1,10,13) 0.0 estimate D2E/DX2 ! ! D6 D(4,1,10,14) 125.139 estimate D2E/DX2 ! ! D7 D(5,1,10,12) 61.6739 estimate D2E/DX2 ! ! D8 D(5,1,10,13) 179.0988 estimate D2E/DX2 ! ! D9 D(5,1,10,14) -55.7622 estimate D2E/DX2 ! ! D10 D(11,1,10,12) 152.1285 estimate D2E/DX2 ! ! D11 D(11,1,10,13) -90.4467 estimate D2E/DX2 ! ! D12 D(11,1,10,14) 34.6924 estimate D2E/DX2 ! ! D13 D(3,1,11,15) -144.4239 estimate D2E/DX2 ! ! D14 D(3,1,11,16) 90.4491 estimate D2E/DX2 ! ! D15 D(3,1,11,17) -26.9894 estimate D2E/DX2 ! ! D16 D(4,1,11,15) -54.873 estimate D2E/DX2 ! ! D17 D(4,1,11,16) 180.0 estimate D2E/DX2 ! ! D18 D(4,1,11,17) 62.5615 estimate D2E/DX2 ! ! D19 D(5,1,11,15) 126.0236 estimate D2E/DX2 ! ! D20 D(5,1,11,16) 0.8966 estimate D2E/DX2 ! ! D21 D(5,1,11,17) -116.542 estimate D2E/DX2 ! ! D22 D(10,1,11,15) 35.5752 estimate D2E/DX2 ! ! D23 D(10,1,11,16) -89.5518 estimate D2E/DX2 ! ! D24 D(10,1,11,17) 153.0096 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.060196 3 6 0 2.056866 0.000000 0.116741 4 6 0 0.015481 2.107418 0.016518 5 6 0 0.015426 -2.107420 0.016383 6 8 0 0.051519 0.000027 3.253298 7 8 0 3.245144 0.000003 0.235669 8 8 0 0.044435 -3.299148 0.046839 9 8 0 0.044499 3.299144 0.047098 10 15 0 -2.528594 0.000024 0.020397 11 15 0 0.164146 0.000254 -2.523218 12 17 0 -3.572645 -1.011103 1.940413 13 17 0 -3.791488 2.038810 0.046684 14 17 0 -3.805655 -1.160027 -1.645539 15 17 0 -1.408518 1.186467 -3.891397 16 17 0 0.230243 -2.038094 -3.785421 17 17 0 2.155710 0.981690 -3.455382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060196 0.000000 3 C 2.060176 2.829790 0.000000 4 C 2.107540 2.935655 2.935729 0.000000 5 C 2.107540 2.935750 2.935774 4.214838 0.000000 6 O 3.253706 1.194215 3.722822 3.862531 3.862675 7 O 3.253690 3.722883 1.194215 3.862635 3.862693 8 O 3.299780 3.865225 3.865119 5.406729 1.192471 9 O 3.299780 3.865086 3.865077 1.192471 5.406729 10 P 2.528677 3.248780 4.586472 3.303551 3.303539 11 P 2.528551 4.586352 3.248349 3.303407 3.303631 12 Cl 4.189430 3.714898 6.003290 5.128469 4.216402 13 Cl 4.305149 4.752510 6.193940 3.807707 5.628919 14 Cl 4.305400 5.437015 6.230605 5.295254 4.273195 15 Cl 4.305183 6.230015 5.429711 4.260015 5.305474 16 Cl 4.305374 6.195004 4.766261 5.629043 3.808499 17 Cl 4.189328 6.002699 3.705880 4.231068 5.116304 6 7 8 9 10 6 O 0.000000 7 O 4.393783 0.000000 8 O 4.600651 4.600499 0.000000 9 O 4.600428 4.600437 6.598292 0.000000 10 P 4.136259 5.777751 4.183983 4.183983 0.000000 11 P 5.777614 4.135699 4.183966 4.183720 3.704163 12 Cl 3.985049 7.100052 4.680175 5.936884 2.408087 13 Cl 5.404416 7.328482 6.573287 4.037726 2.398383 14 Cl 6.342091 7.389072 4.718387 6.129674 2.398320 15 Cl 7.388235 6.332215 6.143413 4.699617 4.238437 16 Cl 7.330037 5.423341 4.038688 6.573340 5.123412 17 Cl 7.099132 3.971705 5.920187 4.700550 5.915016 11 12 13 14 15 11 P 0.000000 12 Cl 5.908506 0.000000 13 Cl 5.138788 3.596675 0.000000 14 Cl 4.227989 3.596599 3.618892 0.000000 15 Cl 2.398393 6.597179 4.681188 4.036853 0.000000 16 Cl 2.398413 6.949952 6.890609 4.651728 3.618641 17 Cl 2.408002 8.117874 6.982201 6.587894 3.596632 16 17 16 Cl 0.000000 17 Cl 3.596587 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 0.000030 1.070892 0.000004 2 6 0 1.414636 2.568591 0.013860 3 6 0 -1.415014 2.568147 -0.014258 4 6 0 -0.020822 1.093813 2.107316 5 6 0 0.021006 1.093111 -2.107314 6 8 0 2.196414 3.471316 0.021534 7 8 0 -2.197152 3.470559 -0.022149 8 8 0 0.032672 1.135011 -3.298991 9 8 0 -0.032760 1.136129 3.298976 10 15 0 1.852152 -0.650590 0.018664 11 15 0 -1.851830 -0.650696 -0.017912 12 17 0 3.939507 0.028149 -0.971862 13 17 0 2.767982 -1.498397 2.066765 14 17 0 1.648123 -2.738749 -1.143191 15 17 0 -1.659839 -2.725062 1.170546 16 17 0 -2.746300 -1.523166 -2.065132 17 17 0 -3.949373 0.039328 0.942636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2155331 0.1610998 0.1380871 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 965.9828290083 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= 3146 LenP2D= 12056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.542811070 A.U. after 20 cycles Convg = 0.7285D-09 -V/T = 2.2213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29740 -19.29739 -19.29546 -19.29545 -10.39060 Alpha occ. eigenvalues -- -10.39059 -10.38949 -10.38948 -2.55173 -1.57793 Alpha occ. eigenvalues -- -1.57744 -1.57359 -1.20132 -1.20071 -1.19898 Alpha occ. eigenvalues -- -1.19848 -0.86450 -0.86290 -0.83009 -0.82993 Alpha occ. eigenvalues -- -0.82904 -0.82830 -0.68404 -0.67285 -0.63134 Alpha occ. eigenvalues -- -0.61705 -0.61435 -0.61029 -0.52591 -0.51627 Alpha occ. eigenvalues -- -0.51616 -0.51392 -0.50959 -0.50723 -0.50077 Alpha occ. eigenvalues -- -0.50061 -0.49910 -0.49692 -0.49429 -0.46737 Alpha occ. eigenvalues -- -0.44813 -0.44029 -0.43842 -0.43622 -0.42756 Alpha occ. eigenvalues -- -0.42404 -0.36422 -0.36270 -0.36123 -0.36005 Alpha occ. eigenvalues -- -0.35490 -0.35231 -0.34938 -0.34850 -0.34697 Alpha occ. eigenvalues -- -0.34479 -0.34442 -0.34109 -0.30912 -0.30762 Alpha occ. eigenvalues -- -0.30668 Alpha virt. eigenvalues -- -0.20597 -0.20429 -0.16814 -0.16462 -0.16033 Alpha virt. eigenvalues -- -0.15615 -0.11825 -0.11755 -0.09134 -0.08816 Alpha virt. eigenvalues -- -0.08355 -0.07638 -0.06077 -0.05939 -0.03330 Alpha virt. eigenvalues -- -0.02792 0.00848 0.01376 0.02357 0.04947 Alpha virt. eigenvalues -- 0.16385 0.19563 0.20186 0.20949 0.23398 Alpha virt. eigenvalues -- 0.23474 0.25705 0.26100 0.27100 0.27958 Alpha virt. eigenvalues -- 0.31350 0.31636 0.34627 0.35967 0.38503 Alpha virt. eigenvalues -- 0.41081 0.41796 0.44278 0.45436 0.46163 Alpha virt. eigenvalues -- 0.46427 0.46915 0.50418 0.51080 0.51266 Alpha virt. eigenvalues -- 0.54839 0.54851 0.55231 0.61255 0.61288 Alpha virt. eigenvalues -- 0.62040 0.63228 0.63326 0.65836 0.66218 Alpha virt. eigenvalues -- 0.66950 0.67219 0.68186 0.68585 0.68849 Alpha virt. eigenvalues -- 0.69684 0.70937 0.71064 0.71569 0.71992 Alpha virt. eigenvalues -- 0.73139 0.74018 0.74772 0.75614 0.76759 Alpha virt. eigenvalues -- 0.78197 0.78265 0.78465 0.80050 0.80120 Alpha virt. eigenvalues -- 0.81424 0.83766 0.86636 0.87637 0.88659 Alpha virt. eigenvalues -- 0.92620 1.14676 1.15585 1.18611 1.58977 Alpha virt. eigenvalues -- 1.72317 1.73695 1.74633 5.61814 5.76006 Alpha virt. eigenvalues -- 5.85945 6.18062 6.43432 7.31898 11.02660 Alpha virt. eigenvalues -- 14.09329 16.55591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.820042 0.031037 0.030779 0.016916 0.016947 0.004437 2 C 0.031037 5.351608 -0.017760 -0.009749 -0.006286 0.582664 3 C 0.030779 -0.017760 5.351929 -0.006334 -0.009801 -0.000447 4 C 0.016916 -0.009749 -0.006334 5.306820 -0.008111 -0.000269 5 C 0.016947 -0.006286 -0.009801 -0.008111 5.306789 -0.000099 6 O 0.004437 0.582664 -0.000447 -0.000269 -0.000099 7.499454 7 O 0.004392 -0.000451 0.582754 -0.000099 -0.000267 0.000047 8 O 0.004418 -0.000092 -0.000087 0.000008 0.592107 0.000024 9 O 0.004412 -0.000086 -0.000094 0.592111 0.000008 0.000028 10 P 0.057051 0.002604 -0.007582 0.008515 0.008314 -0.000967 11 P 0.056791 -0.007585 0.002592 0.008333 0.008523 0.000024 12 Cl -0.024743 0.001666 0.000084 -0.000085 -0.000585 -0.000125 13 Cl -0.024595 0.000145 0.000052 0.001742 -0.000017 0.000003 14 Cl -0.025723 0.000040 0.000044 0.000014 -0.000014 0.000000 15 Cl -0.025695 0.000044 0.000041 0.000008 0.000014 0.000000 16 Cl -0.024574 0.000052 0.000142 -0.000016 0.001739 0.000000 17 Cl -0.024653 0.000084 0.001693 -0.000599 -0.000091 0.000000 7 8 9 10 11 12 1 Mo 0.004392 0.004418 0.004412 0.057051 0.056791 -0.024743 2 C -0.000451 -0.000092 -0.000086 0.002604 -0.007585 0.001666 3 C 0.582754 -0.000087 -0.000094 -0.007582 0.002592 0.000084 4 C -0.000099 0.000008 0.592111 0.008515 0.008333 -0.000085 5 C -0.000267 0.592107 0.000008 0.008314 0.008523 -0.000585 6 O 0.000047 0.000024 0.000028 -0.000967 0.000024 -0.000125 7 O 7.499320 0.000028 0.000024 0.000024 -0.000971 0.000000 8 O 0.000028 7.488666 0.000000 -0.000855 -0.001005 0.000040 9 O 0.000024 0.000000 7.488667 -0.001005 -0.000857 0.000000 10 P 0.000024 -0.000855 -0.001005 4.055929 0.002954 0.162994 11 P -0.000971 -0.001005 -0.000857 0.002954 4.056074 0.000040 12 Cl 0.000000 0.000040 0.000000 0.162994 0.000040 7.051473 13 Cl 0.000000 0.000000 -0.000041 0.168232 -0.000044 -0.020141 14 Cl 0.000000 0.000034 0.000000 0.167501 -0.000796 -0.019726 15 Cl 0.000000 0.000000 0.000035 -0.000790 0.167450 0.000000 16 Cl 0.000003 -0.000041 0.000000 -0.000055 0.168249 0.000000 17 Cl -0.000138 0.000000 0.000039 0.000039 0.163075 0.000000 13 14 15 16 17 1 Mo -0.024595 -0.025723 -0.025695 -0.024574 -0.024653 2 C 0.000145 0.000040 0.000044 0.000052 0.000084 3 C 0.000052 0.000044 0.000041 0.000142 0.001693 4 C 0.001742 0.000014 0.000008 -0.000016 -0.000599 5 C -0.000017 -0.000014 0.000014 0.001739 -0.000091 6 O 0.000003 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000003 -0.000138 8 O 0.000000 0.000034 0.000000 -0.000041 0.000000 9 O -0.000041 0.000000 0.000035 0.000000 0.000039 10 P 0.168232 0.167501 -0.000790 -0.000055 0.000039 11 P -0.000044 -0.000796 0.167450 0.168249 0.163075 12 Cl -0.020141 -0.019726 0.000000 0.000000 0.000000 13 Cl 7.030845 -0.019274 -0.000026 0.000000 0.000000 14 Cl -0.019274 7.033742 -0.000161 -0.000026 0.000000 15 Cl -0.000026 -0.000161 7.033865 -0.019287 -0.019728 16 Cl 0.000000 -0.000026 -0.019287 7.030755 -0.020146 17 Cl 0.000000 0.000000 -0.019728 -0.020146 7.051205 Mulliken atomic charges: 1 1 Mo 0.102761 2 C 0.072067 3 C 0.071996 4 C 0.090796 5 C 0.090830 6 O -0.084773 7 O -0.084666 8 O -0.083245 9 O -0.083242 10 P 0.377096 11 P 0.377154 12 Cl -0.150892 13 Cl -0.136882 14 Cl -0.135654 15 Cl -0.135772 16 Cl -0.136795 17 Cl -0.150780 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.102761 2 C 0.072067 3 C 0.071996 4 C 0.090796 5 C 0.090830 6 O -0.084773 7 O -0.084666 8 O -0.083245 9 O -0.083242 10 P 0.377096 11 P 0.377154 12 Cl -0.150892 13 Cl -0.136882 14 Cl -0.135654 15 Cl -0.135772 16 Cl -0.136795 17 Cl -0.150780 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4967.3344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 3.1019 Z= 0.0028 Tot= 3.1019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.2815 YY= -173.0488 ZZ= -173.3566 XY= 0.0021 XZ= 0.7040 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3859 YY= 3.8468 ZZ= 3.5391 XY= 0.0021 XZ= 0.7040 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0189 YYY= 14.4767 ZZZ= -0.0138 XYY= 0.0118 XXY= 8.0014 XXZ= 0.0359 XZZ= -0.0506 YZZ= 7.5468 YYZ= -0.0035 XYZ= 1.0314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5162.0973 YYYY= -3282.4103 ZZZZ= -2244.1556 XXXY= 0.0619 XXXZ= 6.3656 YYYX= 0.0310 YYYZ= 0.0791 ZZZX= 4.6969 ZZZY= -0.0398 XXYY= -1446.4526 XXZZ= -1183.0948 YYZZ= -869.5764 XXYZ= 0.0083 YYXZ= 1.7125 ZZXY= 0.0003 N-N= 9.659828290083D+02 E-N=-3.333968054717D+03 KE= 5.105692731133D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3146 LenP2D= 12056. 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 0.007529785 0.000050141 0.008025782 2 6 0.001637546 0.000152019 0.026070111 3 6 0.025976687 -0.000174186 0.003116963 4 6 0.000925880 0.027558723 0.000106784 5 6 0.000067995 -0.027566139 0.000906134 6 8 -0.001998583 0.000015278 -0.040039086 7 8 -0.039896494 -0.000013373 -0.004248592 8 8 -0.000809218 0.041613896 -0.000849989 9 8 -0.000818803 -0.041609467 -0.000848631 10 15 -0.036017114 -0.002324287 0.003818119 11 15 0.005896376 0.002239672 -0.035776679 12 17 0.012611289 0.010826095 -0.020789697 13 17 0.015221931 -0.021925663 -0.000545460 14 17 0.015367435 0.012419082 0.018108755 15 17 0.017007712 -0.012689536 0.016383791 16 17 -0.001058455 0.021923748 0.015193636 17 17 -0.021643968 -0.010496004 0.011368059 ------------------------------------------------------------------- Cartesian Forces: Max 0.041613896 RMS 0.018045415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041629398 RMS 0.012874574 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.04293 0.04293 0.04414 Eigenvalues --- 0.04414 0.04414 0.04414 0.04437 0.04437 Eigenvalues --- 0.04437 0.04437 0.05304 0.05305 0.09191 Eigenvalues --- 0.09194 0.09673 0.09707 0.10479 0.10641 Eigenvalues --- 0.11332 0.11334 0.11586 0.11587 0.11587 Eigenvalues --- 0.11589 0.13748 0.13748 0.13937 0.14921 Eigenvalues --- 0.15463 0.15464 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.07784 1.07785 1.08699 1.08699 RFO step: Lambda=-3.90720397D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.04552777 RMS(Int)= 0.00007358 Iteration 2 RMS(Cart)= 0.00019082 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89321 -0.01397 0.00000 -0.04660 -0.04660 3.84660 R2 3.89317 -0.01396 0.00000 -0.04658 -0.04658 3.84659 R3 3.98267 -0.01406 0.00000 -0.05145 -0.05145 3.93123 R4 3.98267 -0.01405 0.00000 -0.05144 -0.05144 3.93124 R5 4.77851 -0.00718 0.00000 -0.03541 -0.03541 4.74309 R6 4.77827 -0.00714 0.00000 -0.03521 -0.03521 4.74306 R7 2.25674 -0.04009 0.00000 -0.02319 -0.02319 2.23355 R8 2.25674 -0.04012 0.00000 -0.02321 -0.02321 2.23353 R9 2.25344 -0.04163 0.00000 -0.02389 -0.02389 2.22956 R10 2.25344 -0.04163 0.00000 -0.02389 -0.02389 2.22955 R11 4.55062 -0.02659 0.00000 -0.11275 -0.11275 4.43788 R12 4.53229 -0.02666 0.00000 -0.11119 -0.11119 4.42110 R13 4.53217 -0.02677 0.00000 -0.11163 -0.11163 4.42054 R14 4.53231 -0.02677 0.00000 -0.11167 -0.11167 4.42064 R15 4.53234 -0.02666 0.00000 -0.11118 -0.11118 4.42116 R16 4.55046 -0.02658 0.00000 -0.11269 -0.11269 4.43777 A1 1.51410 0.00083 0.00000 0.00185 0.00185 1.51595 A2 1.56296 0.00005 0.00000 -0.00034 -0.00033 1.56262 A3 1.56302 0.00013 0.00000 0.00116 0.00115 1.56417 A4 1.56273 -0.00119 0.00000 -0.00265 -0.00264 1.56009 A5 1.56302 0.00014 0.00000 0.00120 0.00119 1.56421 A6 1.56305 0.00004 0.00000 -0.00041 -0.00041 1.56264 A7 1.56253 -0.00107 0.00000 -0.00239 -0.00239 1.56014 A8 1.57807 0.00109 0.00000 0.00416 0.00417 1.58224 A9 1.57804 -0.00125 0.00000 -0.00488 -0.00488 1.57316 A10 1.57806 -0.00125 0.00000 -0.00491 -0.00491 1.57315 A11 1.57818 0.00107 0.00000 0.00410 0.00410 1.58228 A12 1.64383 0.00143 0.00000 0.00320 0.00320 1.64703 A13 2.02637 -0.00198 0.00000 -0.00423 -0.00424 2.02213 A14 2.12544 -0.00235 0.00000 -0.00505 -0.00505 2.12039 A15 2.12569 -0.00221 0.00000 -0.00532 -0.00533 2.12036 A16 1.69098 0.00287 0.00000 0.00707 0.00707 1.69805 A17 1.69097 0.00250 0.00000 0.00523 0.00523 1.69619 A18 1.70964 0.00318 0.00000 0.00685 0.00684 1.71648 A19 2.12555 -0.00231 0.00000 -0.00560 -0.00561 2.11995 A20 2.12570 -0.00233 0.00000 -0.00497 -0.00498 2.12072 A21 2.02642 -0.00189 0.00000 -0.00402 -0.00403 2.02240 A22 1.70944 0.00323 0.00000 0.00695 0.00694 1.71637 A23 1.69099 0.00249 0.00000 0.00517 0.00516 1.69615 A24 1.69095 0.00282 0.00000 0.00703 0.00702 1.69798 A25 3.18475 -0.00061 0.00000 -0.00472 -0.00472 3.18002 A26 3.18465 -0.00057 0.00000 -0.00445 -0.00445 3.18019 A27 3.15812 0.00046 0.00000 0.00353 0.00353 3.16165 A28 3.15808 0.00044 0.00000 0.00343 0.00343 3.16151 A29 3.14162 0.00003 0.00000 0.00022 0.00022 3.14184 A30 3.14158 0.00002 0.00000 0.00018 0.00018 3.14176 A31 3.16559 0.00036 0.00000 0.00278 0.00278 3.16838 A32 3.11757 -0.00037 0.00000 -0.00290 -0.00290 3.11467 D1 -0.48655 -0.00035 0.00000 -0.00108 -0.00109 -0.48764 D2 1.56290 -0.00008 0.00000 0.00084 0.00083 1.56373 D3 -2.53620 -0.00019 0.00000 -0.00007 -0.00007 -2.53627 D4 -2.04945 -0.00038 0.00000 -0.00069 -0.00069 -2.05014 D5 0.00000 -0.00012 0.00000 0.00123 0.00123 0.00123 D6 2.18409 -0.00023 0.00000 0.00032 0.00033 2.18441 D7 1.07641 -0.00022 0.00000 0.00009 0.00010 1.07651 D8 3.12586 0.00005 0.00000 0.00201 0.00202 3.12788 D9 -0.97323 -0.00007 0.00000 0.00111 0.00111 -0.97212 D10 2.65514 0.00078 0.00000 0.00387 0.00387 2.65901 D11 -1.57859 0.00104 0.00000 0.00579 0.00578 -1.57281 D12 0.60550 0.00093 0.00000 0.00488 0.00488 0.61037 D13 -2.52067 -0.00021 0.00000 -0.00016 -0.00016 -2.52084 D14 1.57863 -0.00008 0.00000 0.00081 0.00081 1.57945 D15 -0.47105 -0.00038 0.00000 -0.00131 -0.00131 -0.47236 D16 -0.95771 -0.00007 0.00000 0.00106 0.00106 -0.95665 D17 3.14159 0.00006 0.00000 0.00203 0.00204 -3.13955 D18 1.09190 -0.00024 0.00000 -0.00009 -0.00008 1.09182 D19 2.19953 -0.00023 0.00000 0.00030 0.00031 2.19983 D20 0.01565 -0.00010 0.00000 0.00128 0.00128 0.01693 D21 -2.03404 -0.00040 0.00000 -0.00084 -0.00084 -2.03488 D22 0.62090 0.00094 0.00000 0.00490 0.00490 0.62580 D23 -1.56297 0.00106 0.00000 0.00588 0.00587 -1.55710 D24 2.67052 0.00077 0.00000 0.00375 0.00375 2.67427 Item Value Threshold Converged? Maximum Force 0.041629 0.000450 NO RMS Force 0.012875 0.000300 NO Maximum Displacement 0.106130 0.001800 NO RMS Displacement 0.045492 0.001200 NO Predicted change in Energy=-1.885206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.006961 0.000024 -0.007731 2 6 0 -0.009055 0.005586 2.027796 3 6 0 2.025384 -0.005642 0.105952 4 6 0 0.011927 2.080222 0.003604 5 6 0 0.003145 -2.080182 0.011740 6 8 0 0.035139 0.009144 3.208905 7 8 0 3.202039 -0.009194 0.217455 8 8 0 0.031146 -3.259120 0.048018 9 8 0 0.044882 3.259162 0.035438 10 15 0 -2.516772 -0.006038 0.016585 11 15 0 0.159923 0.006223 -2.512086 12 17 0 -3.520522 -0.993505 1.896074 13 17 0 -3.743479 1.986007 0.037062 14 17 0 -3.751646 -1.148603 -1.608752 15 17 0 -1.375326 1.174389 -3.835235 16 17 0 0.218743 -1.985261 -3.738526 17 17 0 2.108000 0.964832 -3.407019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.035535 0.000000 3 C 2.035529 2.798670 0.000000 4 C 2.080315 2.898604 2.900916 0.000000 5 C 2.080321 2.900872 2.898627 4.160421 0.000000 6 O 3.216924 1.181941 3.686409 3.816262 3.819446 7 O 3.216904 3.686282 1.181932 3.819451 3.816310 8 O 3.259843 3.818303 3.816472 5.339561 1.179829 9 O 3.259837 3.815516 3.819202 1.179830 5.339560 10 P 2.509936 3.214615 4.543034 3.278256 3.263752 11 P 2.509917 4.543025 3.214686 3.263751 3.278317 12 Cl 4.117850 3.653209 5.910794 5.050489 4.140992 13 Cl 4.231750 4.672367 6.103375 3.756736 5.529171 14 Cl 4.231463 5.344493 6.133566 5.214353 4.194316 15 Cl 4.230999 6.132531 5.337627 4.181111 5.224140 16 Cl 4.232154 6.104575 4.686454 5.529418 3.757657 17 Cl 4.118140 5.910946 3.645492 4.155715 5.038892 6 7 8 9 10 6 O 0.000000 7 O 4.356417 0.000000 8 O 4.546732 4.543708 0.000000 9 O 4.542423 4.547848 6.518309 0.000000 10 P 4.086978 5.722338 4.132241 4.150176 0.000000 11 P 5.722352 4.087187 4.151287 4.133367 3.682258 12 Cl 3.920657 6.998533 4.600291 5.853141 2.348422 13 Cl 5.314746 7.228664 6.462142 3.996575 2.339546 14 Cl 6.236179 7.279217 4.637746 6.045277 2.339249 15 Cl 7.277852 6.227153 6.059194 4.620106 4.187222 16 Cl 7.230364 5.334292 3.999478 6.463513 5.049873 17 Cl 6.998610 3.909278 5.838867 4.622869 5.835423 11 12 13 14 15 11 P 0.000000 12 Cl 5.828981 0.000000 13 Cl 5.065003 3.518967 0.000000 14 Cl 4.177321 3.515861 3.540416 0.000000 15 Cl 2.339301 6.492268 4.611026 4.000052 0.000000 16 Cl 2.339578 6.834794 6.762044 4.582567 3.540310 17 Cl 2.348369 7.977352 6.866171 6.483504 3.515799 16 17 16 Cl 0.000000 17 Cl 3.518840 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 0.000074 1.053727 0.000017 2 6 0 1.399407 2.531776 0.025324 3 6 0 -1.398796 2.532197 -0.025806 4 6 0 -0.035527 1.075232 2.079916 5 6 0 0.035760 1.074524 -2.079893 6 8 0 2.178360 3.420599 0.039863 7 8 0 -2.177314 3.421384 -0.040586 8 8 0 0.057132 1.119956 -3.258653 9 8 0 -0.054426 1.121172 3.258701 10 15 0 1.840883 -0.652376 0.020446 11 15 0 -1.841155 -0.651902 -0.019794 12 17 0 3.875177 0.024168 -0.938210 13 17 0 2.718062 -1.479729 2.025319 14 17 0 1.638434 -2.682015 -1.124833 15 17 0 -1.650724 -2.667876 1.151492 16 17 0 -2.697762 -1.503203 -2.023574 17 17 0 -3.885194 0.035735 0.909667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2228505 0.1660055 0.1423204 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 979.6913249369 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= 3151 LenP2D= 12137. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.563534177 A.U. after 15 cycles Convg = 0.6903D-09 -V/T = 2.2202 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3151 LenP2D= 12137. 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 0.002961761 0.000032921 0.003015172 2 6 0.000522628 0.000129984 0.009975211 3 6 0.009962107 -0.000138699 0.001117551 4 6 0.000717789 0.010765372 0.000114176 5 6 -0.000118530 -0.010767585 0.000881103 6 8 -0.000710493 0.000005223 -0.016379264 7 8 -0.016332676 -0.000006264 -0.001641160 8 8 -0.000285325 0.017003295 -0.000498329 9 8 -0.000384644 -0.017003754 -0.000415956 10 15 -0.028003362 -0.001797251 0.003331495 11 15 0.004942806 0.001730517 -0.027807538 12 17 0.009050815 0.007561889 -0.014706624 13 17 0.011031551 -0.015315555 -0.000493881 14 17 0.011099861 0.008675176 0.012521032 15 17 0.011734252 -0.008863583 0.011806628 16 17 -0.000873743 0.015316552 0.011010037 17 17 -0.015314798 -0.007328236 0.008170347 ------------------------------------------------------------------- Cartesian Forces: Max 0.028003362 RMS 0.010196132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018831150 RMS 0.006978523 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-02 DEPred=-1.89D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0081D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.04350 0.04353 0.04414 Eigenvalues --- 0.04414 0.04414 0.04415 0.04437 0.04437 Eigenvalues --- 0.04437 0.04438 0.05356 0.05361 0.07500 Eigenvalues --- 0.09192 0.09331 0.09651 0.09698 0.10489 Eigenvalues --- 0.10676 0.11333 0.11421 0.11587 0.11587 Eigenvalues --- 0.11588 0.13748 0.13907 0.14134 0.14953 Eigenvalues --- 0.15463 0.15984 0.24869 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25014 1.07784 1.08181 1.08699 1.13099 RFO step: Lambda=-3.47108790D-03 EMin= 2.29999999D-03 Quartic linear search produced a step of 1.35795. Iteration 1 RMS(Cart)= 0.06756257 RMS(Int)= 0.00112227 Iteration 2 RMS(Cart)= 0.00140017 RMS(Int)= 0.00005485 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00005485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84660 -0.00640 -0.06328 0.02835 -0.03494 3.81167 R2 3.84659 -0.00639 -0.06325 0.02849 -0.03476 3.81183 R3 3.93123 -0.00624 -0.06986 0.03674 -0.03313 3.89810 R4 3.93124 -0.00623 -0.06985 0.03675 -0.03310 3.89814 R5 4.74309 -0.00317 -0.04809 0.03197 -0.01612 4.72697 R6 4.74306 -0.00314 -0.04782 0.03217 -0.01565 4.72741 R7 2.23355 -0.01639 -0.03150 0.01207 -0.01943 2.21412 R8 2.23353 -0.01641 -0.03152 0.01207 -0.01946 2.21407 R9 2.22956 -0.01701 -0.03244 0.01244 -0.02000 2.20956 R10 2.22955 -0.01701 -0.03244 0.01245 -0.01999 2.20956 R11 4.43788 -0.01882 -0.15311 -0.05196 -0.20506 4.23281 R12 4.42110 -0.01883 -0.15098 -0.05085 -0.20184 4.21926 R13 4.42054 -0.01880 -0.15159 -0.04890 -0.20049 4.22005 R14 4.42064 -0.01881 -0.15164 -0.04900 -0.20064 4.21999 R15 4.42116 -0.01883 -0.15098 -0.05092 -0.20190 4.21926 R16 4.43777 -0.01881 -0.15303 -0.05190 -0.20493 4.23285 A1 1.51595 0.00022 0.00252 -0.00233 0.00025 1.51621 A2 1.56262 -0.00013 -0.00045 -0.00462 -0.00504 1.55758 A3 1.56417 -0.00002 0.00156 -0.00161 -0.00007 1.56410 A4 1.56009 -0.00074 -0.00359 -0.00057 -0.00410 1.55598 A5 1.56421 0.00001 0.00162 -0.00105 0.00056 1.56477 A6 1.56264 -0.00011 -0.00055 -0.00397 -0.00450 1.55814 A7 1.56014 -0.00062 -0.00324 -0.00009 -0.00326 1.55688 A8 1.58224 0.00109 0.00566 0.00846 0.01416 1.59639 A9 1.57316 -0.00097 -0.00663 -0.00321 -0.00989 1.56327 A10 1.57315 -0.00101 -0.00667 -0.00389 -0.01062 1.56253 A11 1.58228 0.00112 0.00557 0.00908 0.01469 1.59698 A12 1.64703 0.00116 0.00435 0.00307 0.00747 1.65450 A13 2.02213 -0.00165 -0.00576 -0.00242 -0.00820 2.01392 A14 2.12039 -0.00221 -0.00686 -0.00765 -0.01461 2.10578 A15 2.12036 -0.00246 -0.00724 -0.01340 -0.02081 2.09955 A16 1.69805 0.00267 0.00960 0.01354 0.02318 1.72123 A17 1.69619 0.00242 0.00710 0.00859 0.01561 1.71180 A18 1.71648 0.00315 0.00929 0.00923 0.01834 1.73482 A19 2.11995 -0.00255 -0.00761 -0.01381 -0.02159 2.09835 A20 2.12072 -0.00220 -0.00676 -0.00769 -0.01455 2.10617 A21 2.02240 -0.00157 -0.00547 -0.00204 -0.00752 2.01488 A22 1.71637 0.00320 0.00942 0.00932 0.01855 1.73492 A23 1.69615 0.00241 0.00701 0.00858 0.01551 1.71167 A24 1.69798 0.00263 0.00954 0.01356 0.02315 1.72113 A25 3.18002 -0.00022 -0.00642 0.00939 0.00298 3.18300 A26 3.18019 -0.00021 -0.00605 0.00877 0.00272 3.18292 A27 3.16165 0.00008 0.00480 -0.01117 -0.00637 3.15528 A28 3.16151 0.00003 0.00466 -0.01294 -0.00828 3.15323 A29 3.14184 0.00009 0.00029 0.00367 0.00396 3.14580 A30 3.14176 0.00009 0.00024 0.00390 0.00414 3.14590 A31 3.16838 0.00016 0.00378 -0.00406 -0.00028 3.16810 A32 3.11467 -0.00020 -0.00393 0.00243 -0.00150 3.11317 D1 -0.48764 -0.00039 -0.00147 -0.00214 -0.00361 -0.49125 D2 1.56373 0.00003 0.00113 0.00867 0.00975 1.57348 D3 -2.53627 -0.00024 -0.00010 -0.00081 -0.00091 -2.53718 D4 -2.05014 -0.00024 -0.00093 0.00257 0.00169 -2.04845 D5 0.00123 0.00018 0.00167 0.01339 0.01505 0.01628 D6 2.18441 -0.00009 0.00044 0.00391 0.00440 2.18881 D7 1.07651 -0.00041 0.00014 -0.00372 -0.00354 1.07297 D8 3.12788 0.00001 0.00274 0.00710 0.00983 3.13771 D9 -0.97212 -0.00026 0.00151 -0.00238 -0.00083 -0.97295 D10 2.65901 0.00064 0.00525 0.00511 0.01034 2.66935 D11 -1.57281 0.00106 0.00785 0.01592 0.02371 -1.54910 D12 0.61037 0.00079 0.00662 0.00645 0.01305 0.62342 D13 -2.52084 -0.00025 -0.00022 -0.00113 -0.00135 -2.52219 D14 1.57945 0.00003 0.00110 0.00872 0.00977 1.58921 D15 -0.47236 -0.00041 -0.00178 -0.00247 -0.00423 -0.47660 D16 -0.95665 -0.00023 0.00144 -0.00214 -0.00066 -0.95731 D17 -3.13955 0.00005 0.00277 0.00770 0.01045 -3.12910 D18 1.09182 -0.00040 -0.00011 -0.00348 -0.00355 1.08828 D19 2.19983 -0.00012 0.00042 0.00294 0.00340 2.20323 D20 0.01693 0.00016 0.00174 0.01279 0.01452 0.03145 D21 -2.03488 -0.00028 -0.00114 0.00161 0.00052 -2.03436 D22 0.62580 0.00079 0.00665 0.00611 0.01274 0.63854 D23 -1.55710 0.00107 0.00797 0.01596 0.02386 -1.53325 D24 2.67427 0.00063 0.00509 0.00477 0.00986 2.68413 Item Value Threshold Converged? Maximum Force 0.018831 0.000450 NO RMS Force 0.006979 0.000300 NO Maximum Displacement 0.187673 0.001800 NO RMS Displacement 0.068025 0.001200 NO Predicted change in Energy=-1.560196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.020742 0.000047 -0.021839 2 6 0 -0.023902 0.021072 1.995097 3 6 0 1.993090 -0.021143 0.091600 4 6 0 0.013089 2.062546 -0.016029 5 6 0 -0.018273 -2.062456 0.013472 6 8 0 0.022733 0.037461 3.165715 7 8 0 3.159036 -0.037716 0.205723 8 8 0 0.007146 -3.230888 0.049041 9 8 0 0.054790 3.230860 0.005089 10 15 0 -2.521816 -0.023056 0.011534 11 15 0 0.154937 0.023028 -2.517192 12 17 0 -3.449509 -0.967561 1.818321 13 17 0 -3.678046 1.886957 0.001514 14 17 0 -3.658939 -1.145866 -1.548350 15 17 0 -1.322051 1.170132 -3.737644 16 17 0 0.180526 -1.885948 -3.674892 17 17 0 2.024500 0.940577 -3.341881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.017048 0.000000 3 C 2.017135 2.773687 0.000000 4 C 2.062785 2.865939 2.876412 0.000000 5 C 2.062807 2.875406 2.866818 4.125227 0.000000 6 O 3.188070 1.171662 3.651839 3.771546 3.787872 7 O 3.188134 3.651905 1.171636 3.789098 3.772509 8 O 3.231832 3.789900 3.774685 5.293837 1.169249 9 O 3.231808 3.777441 3.786821 1.169249 5.293827 10 P 2.501403 3.189991 4.515616 3.282718 3.229069 11 P 2.501635 4.515832 3.191638 3.230413 3.283825 12 Cl 4.009850 3.569794 5.787846 4.953380 4.028605 13 Cl 4.115441 4.561652 5.984208 3.695351 5.384417 14 Cl 4.108507 5.208767 5.991649 5.111330 4.066187 15 Cl 4.107276 5.989144 5.203115 4.053322 5.120580 16 Cl 4.116101 5.985590 4.577046 5.385714 3.697933 17 Cl 4.011271 5.790058 3.565765 4.045477 4.944646 6 7 8 9 10 6 O 0.000000 7 O 4.313190 0.000000 8 O 4.516194 4.489466 0.000000 9 O 4.493148 4.512227 6.462073 0.000000 10 P 4.053054 5.684189 4.085002 4.150531 0.000000 11 P 5.684464 4.054944 4.146729 4.081926 3.682606 12 Cl 3.857721 6.865709 4.494604 5.761481 2.239907 13 Cl 5.208510 7.105756 6.306761 3.967387 2.232738 14 Cl 6.097326 7.126679 4.509895 5.946485 2.233156 15 Cl 7.123747 6.090090 5.956067 4.488914 4.113329 16 Cl 7.107624 5.229404 3.963156 6.303951 4.935864 17 Cl 6.868151 3.850939 5.741880 4.508588 5.730879 11 12 13 14 15 11 P 0.000000 12 Cl 5.724507 0.000000 13 Cl 4.950745 3.391355 0.000000 14 Cl 4.104950 3.377888 3.405944 0.000000 15 Cl 2.233125 6.321753 4.477260 3.951949 0.000000 16 Cl 2.232737 6.648006 6.529881 4.450999 3.406068 17 Cl 2.239927 7.761021 6.677796 6.314386 3.377680 16 17 16 Cl 0.000000 17 Cl 3.391221 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 0.000260 1.027291 -0.000012 2 6 0 1.386715 2.491140 0.058037 3 6 0 -1.384512 2.492825 -0.058735 4 6 0 -0.075790 1.055139 2.061182 5 6 0 0.078167 1.054261 -2.061171 6 8 0 2.156076 3.374040 0.094959 7 8 0 -2.152877 3.376537 -0.096150 8 8 0 0.115535 1.097351 -3.229028 9 8 0 -0.123005 1.099351 3.228641 10 15 0 1.841041 -0.666176 0.026712 11 15 0 -1.841185 -0.665805 -0.026233 12 17 0 3.780934 0.009780 -0.866083 13 17 0 2.622906 -1.467189 1.958598 14 17 0 1.626515 -2.581164 -1.101911 15 17 0 -1.636768 -2.567062 1.127145 16 17 0 -2.603264 -1.490071 -1.956242 17 17 0 -3.790445 0.018944 0.839086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2331670 0.1735030 0.1487688 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 996.6539518442 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= 12223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576587758 A.U. after 17 cycles Convg = 0.4647D-09 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12223. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001221020 0.000009433 0.002235286 2 6 0.000082788 -0.000076361 -0.007992371 3 6 -0.008042298 0.000077548 -0.000456925 4 6 -0.000394294 -0.008524379 -0.001367117 5 6 -0.000578417 0.008520256 -0.001235529 6 8 0.000079661 0.000155997 0.007042097 7 8 0.007051421 -0.000155171 0.000512971 8 8 0.000314725 -0.007026159 0.000764300 9 8 0.000404111 0.007030804 0.000656138 10 15 -0.001416150 -0.000294756 0.001277909 11 15 0.001439094 0.000275452 -0.001312286 12 17 0.000315652 -0.000580553 0.001105283 13 17 0.000214176 0.001631700 -0.000291933 14 17 0.000290512 -0.001162257 -0.001716698 15 17 -0.001729474 0.001184108 0.000215702 16 17 -0.000338523 -0.001624368 0.000189842 17 17 0.001085994 0.000558706 0.000373331 ------------------------------------------------------------------- Cartesian Forces: Max 0.008524379 RMS 0.003160457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007069334 RMS 0.001941284 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.31D-02 DEPred=-1.56D-02 R= 8.37D-01 SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5294D+00 Trust test= 8.37D-01 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.04413 0.04414 0.04414 Eigenvalues --- 0.04416 0.04437 0.04437 0.04437 0.04440 Eigenvalues --- 0.04564 0.04576 0.05487 0.05496 0.09070 Eigenvalues --- 0.09192 0.09582 0.09663 0.09933 0.10669 Eigenvalues --- 0.10759 0.11333 0.11447 0.11587 0.11588 Eigenvalues --- 0.11593 0.13748 0.13846 0.14104 0.15023 Eigenvalues --- 0.15463 0.15926 0.24802 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25003 Eigenvalues --- 0.25042 1.07784 1.08204 1.08699 1.16380 RFO step: Lambda=-5.58501982D-04 EMin= 2.29994767D-03 Quartic linear search produced a step of -0.04650. Iteration 1 RMS(Cart)= 0.03164489 RMS(Int)= 0.00038175 Iteration 2 RMS(Cart)= 0.00043733 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81167 -0.00095 0.00162 -0.00911 -0.00749 3.80418 R2 3.81183 -0.00099 0.00162 -0.00932 -0.00771 3.80413 R3 3.89810 -0.00150 0.00154 -0.01390 -0.01236 3.88574 R4 3.89814 -0.00150 0.00154 -0.01395 -0.01241 3.88573 R5 4.72697 0.00060 0.00075 0.00363 0.00438 4.73134 R6 4.72741 0.00057 0.00073 0.00329 0.00402 4.73142 R7 2.21412 0.00704 0.00090 0.00495 0.00586 2.21998 R8 2.21407 0.00707 0.00090 0.00498 0.00588 2.21995 R9 2.20956 0.00705 0.00093 0.00487 0.00580 2.21536 R10 2.20956 0.00705 0.00093 0.00487 0.00580 2.21536 R11 4.23281 0.00101 0.00954 -0.00463 0.00490 4.23771 R12 4.21926 0.00129 0.00939 -0.00223 0.00715 4.22642 R13 4.22005 0.00164 0.00932 0.00065 0.00997 4.23003 R14 4.21999 0.00163 0.00933 0.00063 0.00996 4.22996 R15 4.21926 0.00129 0.00939 -0.00223 0.00716 4.22642 R16 4.23285 0.00100 0.00953 -0.00469 0.00484 4.23769 A1 1.51621 0.00001 -0.00001 0.00022 0.00021 1.51642 A2 1.55758 0.00014 0.00023 0.00050 0.00073 1.55832 A3 1.56410 0.00028 0.00000 0.00332 0.00333 1.56743 A4 1.55598 0.00019 0.00019 0.00055 0.00075 1.55673 A5 1.56477 0.00009 -0.00003 0.00166 0.00163 1.56640 A6 1.55814 -0.00005 0.00021 -0.00112 -0.00091 1.55722 A7 1.55688 0.00005 0.00015 0.00006 0.00021 1.55709 A8 1.59639 0.00050 -0.00066 0.00439 0.00372 1.60012 A9 1.56327 -0.00072 0.00046 -0.00643 -0.00597 1.55730 A10 1.56253 -0.00052 0.00049 -0.00464 -0.00415 1.55838 A11 1.59698 0.00030 -0.00068 0.00264 0.00195 1.59893 A12 1.65450 -0.00023 -0.00035 -0.00060 -0.00094 1.65356 A13 2.01392 -0.00095 0.00038 -0.00190 -0.00151 2.01241 A14 2.10578 -0.00153 0.00068 -0.00664 -0.00599 2.09979 A15 2.09955 -0.00252 0.00097 -0.01230 -0.01136 2.08819 A16 1.72123 0.00178 -0.00108 0.01084 0.00977 1.73100 A17 1.71180 0.00208 -0.00073 0.00882 0.00810 1.71990 A18 1.73482 0.00256 -0.00085 0.00768 0.00678 1.74160 A19 2.09835 -0.00259 0.00100 -0.01271 -0.01174 2.08661 A20 2.10617 -0.00151 0.00068 -0.00658 -0.00593 2.10024 A21 2.01488 -0.00091 0.00035 -0.00162 -0.00126 2.01362 A22 1.73492 0.00258 -0.00086 0.00758 0.00666 1.74159 A23 1.71167 0.00210 -0.00072 0.00893 0.00822 1.71988 A24 1.72113 0.00177 -0.00108 0.01094 0.00987 1.73100 A25 3.18300 -0.00044 -0.00014 -0.00973 -0.00986 3.17314 A26 3.18292 -0.00039 -0.00013 -0.00856 -0.00868 3.17423 A27 3.15528 0.00113 0.00030 0.02405 0.02435 3.17963 A28 3.15323 0.00118 0.00039 0.02493 0.02531 3.17854 A29 3.14580 0.00010 -0.00018 0.00233 0.00214 3.14794 A30 3.14590 0.00009 -0.00019 0.00223 0.00204 3.14794 A31 3.16810 0.00034 0.00001 0.00735 0.00736 3.17546 A32 3.11317 -0.00035 0.00007 -0.00773 -0.00766 3.10551 D1 -0.49125 -0.00024 0.00017 0.02205 0.02222 -0.46903 D2 1.57348 0.00015 -0.00045 0.03024 0.02978 1.60326 D3 -2.53718 -0.00024 0.00004 0.02143 0.02149 -2.51569 D4 -2.04845 -0.00037 -0.00008 0.02160 0.02152 -2.02693 D5 0.01628 0.00002 -0.00070 0.02979 0.02908 0.04536 D6 2.18881 -0.00038 -0.00020 0.02098 0.02079 2.20960 D7 1.07297 0.00005 0.00016 0.02544 0.02560 1.09858 D8 3.13771 0.00044 -0.00046 0.03363 0.03316 -3.11232 D9 -0.97295 0.00004 0.00004 0.02482 0.02487 -0.94808 D10 2.66935 0.00032 -0.00048 0.02770 0.02723 2.69658 D11 -1.54910 0.00071 -0.00110 0.03590 0.03479 -1.51432 D12 0.62342 0.00031 -0.00061 0.02709 0.02649 0.64991 D13 -2.52219 -0.00025 0.00006 0.02093 0.02100 -2.50119 D14 1.58921 0.00017 -0.00045 0.03027 0.02981 1.61902 D15 -0.47660 -0.00024 0.00020 0.02161 0.02181 -0.45478 D16 -0.95731 -0.00015 0.00003 0.02267 0.02271 -0.93460 D17 -3.12910 0.00027 -0.00049 0.03201 0.03152 -3.09759 D18 1.08828 -0.00014 0.00016 0.02336 0.02352 1.11180 D19 2.20323 -0.00020 -0.00016 0.02209 0.02193 2.22517 D20 0.03145 0.00022 -0.00068 0.03143 0.03074 0.06219 D21 -2.03436 -0.00019 -0.00002 0.02277 0.02275 -2.01161 D22 0.63854 0.00030 -0.00059 0.02654 0.02596 0.66450 D23 -1.53325 0.00072 -0.00111 0.03588 0.03477 -1.49848 D24 2.68413 0.00031 -0.00046 0.02723 0.02677 2.71090 Item Value Threshold Converged? Maximum Force 0.007069 0.000450 NO RMS Force 0.001941 0.000300 NO Maximum Displacement 0.117049 0.001800 NO RMS Displacement 0.031756 0.001200 NO Predicted change in Energy=-3.162672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.019543 -0.000057 -0.022538 2 6 0 -0.022289 0.021734 1.990428 3 6 0 1.990253 -0.022067 0.089859 4 6 0 0.011840 2.055945 -0.019091 5 6 0 -0.015737 -2.056086 0.006643 6 8 0 0.013084 0.040672 3.164504 7 8 0 3.160255 -0.041147 0.193612 8 8 0 0.014507 -3.226355 0.068997 9 8 0 0.056428 3.226399 0.029741 10 15 0 -2.522807 -0.035314 0.009643 11 15 0 0.154880 0.035258 -2.519967 12 17 0 -3.445084 -0.945136 1.840064 13 17 0 -3.679533 1.877603 -0.059442 14 17 0 -3.633580 -1.207805 -1.540208 15 17 0 -1.313896 1.231489 -3.712508 16 17 0 0.121241 -1.875538 -3.681762 17 17 0 2.046548 0.918449 -3.338694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.013086 0.000000 3 C 2.013057 2.768467 0.000000 4 C 2.056244 2.859606 2.871258 0.000000 5 C 2.056240 2.872766 2.857998 4.112204 0.000000 6 O 3.187469 1.174761 3.656033 3.767838 3.790687 7 O 3.187401 3.655283 1.174749 3.788872 3.765881 8 O 3.227776 3.774035 3.764501 5.283035 1.172320 9 O 3.227773 3.757708 3.780982 1.172320 5.283028 10 P 2.503719 3.190510 4.513792 3.286126 3.220082 11 P 2.503762 4.513894 3.191093 3.218387 3.284294 12 Cl 4.012081 3.559912 5.784303 4.940979 4.044263 13 Cl 4.113696 4.584937 5.981430 3.695899 5.376028 14 Cl 4.101614 5.197939 5.974160 5.123958 4.025061 15 Cl 4.099748 5.971200 5.191030 4.009817 5.130833 16 Cl 4.114265 5.982808 4.599314 5.374355 3.695361 17 Cl 4.013636 5.786513 3.555659 4.056315 4.928707 6 7 8 9 10 6 O 0.000000 7 O 4.328693 0.000000 8 O 4.500626 4.478484 0.000000 9 O 4.469616 4.509707 6.453009 0.000000 10 P 4.048415 5.686042 4.077282 4.158320 0.000000 11 P 5.686242 4.049893 4.166601 4.085839 3.684279 12 Cl 3.832087 6.867206 4.506596 5.739299 2.242502 13 Cl 5.234841 7.108329 6.301810 3.972984 2.236524 14 Cl 6.082036 7.107982 4.469073 5.978550 2.238434 15 Cl 7.104379 6.074158 5.994731 4.456666 4.113473 16 Cl 7.110199 5.255390 3.988018 6.309454 4.899376 17 Cl 6.870011 3.826009 5.737678 4.542418 5.744565 11 12 13 14 15 11 P 0.000000 12 Cl 5.738535 0.000000 13 Cl 4.914380 3.410417 0.000000 14 Cl 4.105796 3.395697 3.422649 0.000000 15 Cl 2.238397 6.333302 4.399840 4.006242 0.000000 16 Cl 2.236525 6.638892 6.453925 4.373877 3.422598 17 Cl 2.242487 7.774992 6.667943 6.326086 3.395632 16 17 16 Cl 0.000000 17 Cl 3.410406 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 -0.000115 1.027877 -0.000111 2 6 0 1.383623 2.488370 0.068749 3 6 0 -1.381386 2.490637 -0.069564 4 6 0 -0.090750 1.052269 2.053990 5 6 0 0.087379 1.051370 -2.054354 6 8 0 2.163640 3.365622 0.114216 7 8 0 -2.158959 3.370021 -0.115363 8 8 0 0.148212 1.117269 -3.223238 9 8 0 -0.129559 1.118567 3.223790 10 15 0 1.840688 -0.668965 0.027781 11 15 0 -1.843175 -0.666586 -0.027490 12 17 0 3.798499 0.026875 -0.815780 13 17 0 2.567754 -1.513744 1.966791 14 17 0 1.622784 -2.558393 -1.152546 15 17 0 -1.636650 -2.542080 1.176789 16 17 0 -2.551407 -1.534020 -1.963468 17 17 0 -3.809081 0.038699 0.788927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2328151 0.1738841 0.1491396 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 997.0273987591 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= 12232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576914012 A.U. after 15 cycles Convg = 0.6042D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12232. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 0.000594834 -0.000004310 -0.001323285 2 6 -0.000622078 -0.000046859 -0.001257207 3 6 -0.001128195 0.000050279 -0.000515532 4 6 0.000125948 -0.000717419 0.001748796 5 6 -0.000012936 0.000745284 0.001856682 6 8 0.000359553 0.000077234 0.001273922 7 8 0.001217781 -0.000078200 0.000375320 8 8 0.000034165 -0.001412406 -0.000749562 9 8 0.000040892 0.001387018 -0.000757945 10 15 -0.001662999 -0.000047538 0.000865752 11 15 0.000888808 0.000025737 -0.001687710 12 17 0.000144716 0.000026731 -0.000069562 13 17 0.000218995 0.000274175 -0.000112044 14 17 0.000476421 -0.000351766 -0.000458366 15 17 -0.000482611 0.000379583 0.000447933 16 17 -0.000107657 -0.000280235 0.000226472 17 17 -0.000085637 -0.000027307 0.000136334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856682 RMS 0.000770518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001815186 RMS 0.000667473 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.26D-04 DEPred=-3.16D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4270D+00 4.2781D-01 Trust test= 1.03D+00 RLast= 1.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00230 0.04253 0.04414 0.04414 Eigenvalues --- 0.04417 0.04420 0.04437 0.04437 0.04480 Eigenvalues --- 0.04691 0.05467 0.05538 0.06135 0.08664 Eigenvalues --- 0.09193 0.09667 0.09674 0.09962 0.10491 Eigenvalues --- 0.11068 0.11333 0.11423 0.11587 0.11587 Eigenvalues --- 0.11593 0.13748 0.13852 0.14667 0.14989 Eigenvalues --- 0.15463 0.16785 0.19930 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25004 Eigenvalues --- 0.26207 1.07099 1.07787 1.08374 1.08700 RFO step: Lambda=-3.12069568D-04 EMin= 2.11367448D-03 Quartic linear search produced a step of 0.05661. Iteration 1 RMS(Cart)= 0.03312877 RMS(Int)= 0.00043060 Iteration 2 RMS(Cart)= 0.00046528 RMS(Int)= 0.00002013 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80418 0.00002 -0.00042 -0.00477 -0.00519 3.79899 R2 3.80413 0.00008 -0.00044 -0.00444 -0.00487 3.79925 R3 3.88574 0.00067 -0.00070 -0.00222 -0.00292 3.88282 R4 3.88573 0.00068 -0.00070 -0.00218 -0.00288 3.88285 R5 4.73134 0.00083 0.00025 0.01042 0.01067 4.74201 R6 4.73142 0.00089 0.00023 0.01097 0.01120 4.74262 R7 2.21998 0.00129 0.00033 0.00343 0.00377 2.22374 R8 2.21995 0.00125 0.00033 0.00341 0.00374 2.22370 R9 2.21536 0.00135 0.00033 0.00345 0.00378 2.21914 R10 2.21536 0.00137 0.00033 0.00346 0.00379 2.21915 R11 4.23771 -0.00013 0.00028 -0.00222 -0.00194 4.23578 R12 4.22642 0.00012 0.00040 0.00121 0.00162 4.22803 R13 4.23003 0.00027 0.00056 0.00381 0.00437 4.23440 R14 4.22996 0.00028 0.00056 0.00394 0.00451 4.23446 R15 4.22642 0.00012 0.00041 0.00120 0.00161 4.22803 R16 4.23769 -0.00013 0.00027 -0.00230 -0.00202 4.23566 A1 1.51642 0.00045 0.00001 0.00210 0.00211 1.51853 A2 1.55832 -0.00049 0.00004 -0.00498 -0.00494 1.55338 A3 1.56743 -0.00040 0.00019 -0.00231 -0.00212 1.56531 A4 1.55673 0.00016 0.00004 0.00093 0.00098 1.55771 A5 1.56640 -0.00004 0.00009 0.00047 0.00056 1.56696 A6 1.55722 -0.00011 -0.00005 -0.00207 -0.00212 1.55510 A7 1.55709 0.00049 0.00001 0.00212 0.00214 1.55923 A8 1.60012 0.00027 0.00021 0.00452 0.00474 1.60486 A9 1.55730 0.00023 -0.00034 -0.00026 -0.00059 1.55671 A10 1.55838 -0.00018 -0.00023 -0.00338 -0.00359 1.55480 A11 1.59893 0.00066 0.00011 0.00753 0.00763 1.60656 A12 1.65356 -0.00109 -0.00005 -0.00489 -0.00493 1.64863 A13 2.01241 0.00025 -0.00009 0.00171 0.00164 2.01405 A14 2.09979 -0.00039 -0.00034 -0.00450 -0.00489 2.09490 A15 2.08819 -0.00166 -0.00064 -0.01414 -0.01484 2.07335 A16 1.73100 0.00030 0.00055 0.00872 0.00929 1.74029 A17 1.71990 0.00078 0.00046 0.00698 0.00745 1.72735 A18 1.74160 0.00123 0.00038 0.00647 0.00677 1.74837 A19 2.08661 -0.00166 -0.00066 -0.01427 -0.01498 2.07163 A20 2.10024 -0.00043 -0.00034 -0.00461 -0.00499 2.09525 A21 2.01362 0.00027 -0.00007 0.00182 0.00176 2.01538 A22 1.74159 0.00127 0.00038 0.00672 0.00701 1.74860 A23 1.71988 0.00076 0.00047 0.00693 0.00741 1.72729 A24 1.73100 0.00030 0.00056 0.00864 0.00922 1.74021 A25 3.17314 0.00071 -0.00056 0.01203 0.01147 3.18460 A26 3.17423 0.00059 -0.00049 0.00973 0.00924 3.18347 A27 3.17963 -0.00180 0.00138 -0.03058 -0.02920 3.15043 A28 3.17854 -0.00182 0.00143 -0.03055 -0.02912 3.14942 A29 3.14794 0.00009 0.00012 0.00318 0.00331 3.15125 A30 3.14794 0.00009 0.00012 0.00319 0.00330 3.15124 A31 3.17546 -0.00014 0.00042 0.00022 0.00063 3.17609 A32 3.10551 0.00013 -0.00043 -0.00070 -0.00114 3.10437 D1 -0.46903 -0.00018 0.00126 0.01905 0.02031 -0.44872 D2 1.60326 0.00015 0.00169 0.02934 0.03101 1.63428 D3 -2.51569 -0.00012 0.00122 0.01932 0.02055 -2.49514 D4 -2.02693 0.00031 0.00122 0.02407 0.02529 -2.00164 D5 0.04536 0.00063 0.00165 0.03436 0.03599 0.08135 D6 2.20960 0.00036 0.00118 0.02434 0.02553 2.23513 D7 1.09858 -0.00058 0.00145 0.01677 0.01822 1.11680 D8 -3.11232 -0.00026 0.00188 0.02706 0.02892 -3.08339 D9 -0.94808 -0.00053 0.00141 0.01704 0.01846 -0.92962 D10 2.69658 0.00008 0.00154 0.02410 0.02565 2.72222 D11 -1.51432 0.00041 0.00197 0.03439 0.03635 -1.47797 D12 0.64991 0.00013 0.00150 0.02437 0.02589 0.67581 D13 -2.50119 -0.00011 0.00119 0.01809 0.01930 -2.48189 D14 1.61902 0.00014 0.00169 0.02793 0.02960 1.64862 D15 -0.45478 -0.00017 0.00123 0.01773 0.01896 -0.43582 D16 -0.93460 -0.00016 0.00129 0.01853 0.01983 -0.91477 D17 -3.09759 0.00009 0.00178 0.02837 0.03014 -3.06745 D18 1.11180 -0.00022 0.00133 0.01817 0.01950 1.13130 D19 2.22517 -0.00001 0.00124 0.02020 0.02145 2.24662 D20 0.06219 0.00024 0.00174 0.03004 0.03176 0.09395 D21 -2.01161 -0.00007 0.00129 0.01984 0.02112 -1.99049 D22 0.66450 0.00014 0.00147 0.02310 0.02460 0.68909 D23 -1.49848 0.00040 0.00197 0.03294 0.03490 -1.46358 D24 2.71090 0.00008 0.00152 0.02274 0.02426 2.73516 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.125400 0.001800 NO RMS Displacement 0.033218 0.001200 NO Predicted change in Energy=-1.595403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.017108 -0.000161 -0.017330 2 6 0 -0.023327 0.023280 1.992860 3 6 0 1.990132 -0.024097 0.094190 4 6 0 0.014632 2.054257 -0.005401 5 6 0 -0.011264 -2.054565 0.017924 6 8 0 0.023487 0.046550 3.168453 7 8 0 3.161065 -0.047637 0.208437 8 8 0 0.024345 -3.227917 0.049852 9 8 0 0.063304 3.227402 0.014207 10 15 0 -2.525903 -0.047014 0.008285 11 15 0 0.151629 0.047113 -2.520894 12 17 0 -3.452288 -0.921436 1.852576 13 17 0 -3.682862 1.863309 -0.125801 14 17 0 -3.598379 -1.268389 -1.534112 15 17 0 -1.312525 1.290577 -3.674648 16 17 0 0.055818 -1.860278 -3.686455 17 17 0 2.055813 0.897053 -3.342864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.010337 0.000000 3 C 2.010478 2.767889 0.000000 4 C 2.054698 2.849448 2.869159 0.000000 5 C 2.054715 2.866699 2.852052 4.108970 0.000000 6 O 3.186384 1.176754 3.650174 3.755571 3.787047 7 O 3.186535 3.650965 1.176729 3.789950 3.758686 8 O 3.228721 3.787854 3.759088 5.282472 1.174326 9 O 3.228719 3.766825 3.780385 1.174318 5.282495 10 P 2.509363 3.194740 4.516910 3.296945 3.217727 11 P 2.509689 4.517207 3.197472 3.221040 3.299876 12 Cl 4.018179 3.559486 5.789393 4.932176 4.060860 13 Cl 4.113641 4.611576 5.982772 3.704379 5.371316 14 Cl 4.090787 5.185455 5.952402 5.141088 3.986764 15 Cl 4.089020 5.948842 5.180739 3.975919 5.149597 16 Cl 4.114345 5.984035 4.626706 5.373587 3.710076 17 Cl 4.020095 5.792776 3.558956 4.079730 4.927448 6 7 8 9 10 6 O 0.000000 7 O 4.314505 0.000000 8 O 4.521925 4.469713 0.000000 9 O 4.479808 4.512176 6.455535 0.000000 10 P 4.061380 5.690489 4.077209 4.174426 0.000000 11 P 5.690790 4.063856 4.165425 4.068019 3.684397 12 Cl 3.840514 6.870455 4.544958 5.740370 2.241476 13 Cl 5.281075 7.113562 6.300383 3.989250 2.237380 14 Cl 6.079564 7.086381 4.412803 6.001446 2.240748 15 Cl 7.082412 6.073070 6.006323 4.387693 4.101882 16 Cl 7.115251 5.300793 3.978872 6.291220 4.858427 17 Cl 6.873932 3.837415 5.714259 4.546487 5.754440 11 12 13 14 15 11 P 0.000000 12 Cl 5.749222 0.000000 13 Cl 4.872203 3.423733 0.000000 14 Cl 4.094734 3.407547 3.434822 0.000000 15 Cl 2.240781 6.326278 4.305907 4.044172 0.000000 16 Cl 2.237377 6.623375 6.365618 4.282064 3.435170 17 Cl 2.241417 7.787084 6.649477 6.319067 3.407440 16 17 16 Cl 0.000000 17 Cl 3.423581 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 0.000304 1.034291 0.000016 2 6 0 1.382854 2.491481 0.081301 3 6 0 -1.380252 2.493560 -0.081348 4 6 0 -0.100170 1.064523 2.052033 5 6 0 0.105844 1.064168 -2.051769 6 8 0 2.154345 3.378309 0.136866 7 8 0 -2.151461 3.380597 -0.136970 8 8 0 0.150772 1.111964 -3.224262 9 8 0 -0.170956 1.112062 3.223251 10 15 0 1.842214 -0.669642 0.029742 11 15 0 -1.841704 -0.670017 -0.029681 12 17 0 3.816775 0.035243 -0.763014 13 17 0 2.511046 -1.561723 1.969516 14 17 0 1.614052 -2.527239 -1.202421 15 17 0 -1.621442 -2.514270 1.223839 16 17 0 -2.492217 -1.582978 -1.965964 17 17 0 -3.824195 0.039722 0.738401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2319785 0.1746081 0.1496103 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 997.0448268488 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= 12232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576985593 A.U. after 15 cycles Convg = 0.8304D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12232. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 -0.000986815 0.000003293 0.001480549 2 6 0.000744439 0.000054985 0.002732980 3 6 0.002555522 -0.000057268 0.000634131 4 6 0.000442980 0.003293054 -0.001801536 5 6 0.000452870 -0.003312977 -0.001751474 6 8 -0.000371015 -0.000051281 -0.002124313 7 8 -0.002051506 0.000052478 -0.000403976 8 8 -0.000206305 0.002262159 0.000772771 9 8 -0.000231452 -0.002246162 0.000824056 10 15 -0.000454278 0.000159164 0.000081301 11 15 0.000235357 -0.000135193 -0.000340033 12 17 -0.000221134 0.000249099 -0.000432587 13 17 -0.000085366 -0.000388817 0.000127967 14 17 0.000219357 0.000124855 0.000279940 15 17 0.000246707 -0.000152594 0.000259207 16 17 0.000127182 0.000397112 -0.000091914 17 17 -0.000416544 -0.000251907 -0.000247068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312977 RMS 0.001162315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002245576 RMS 0.000726961 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.16D-05 DEPred=-1.60D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.40D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00198 0.00230 0.03912 0.04414 0.04414 Eigenvalues --- 0.04417 0.04431 0.04437 0.04438 0.04469 Eigenvalues --- 0.04813 0.05463 0.05570 0.07398 0.08376 Eigenvalues --- 0.09194 0.09694 0.09907 0.10148 0.10438 Eigenvalues --- 0.11333 0.11337 0.11578 0.11587 0.11588 Eigenvalues --- 0.13065 0.13748 0.13883 0.14674 0.14953 Eigenvalues --- 0.15471 0.17339 0.18630 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25003 0.25300 Eigenvalues --- 0.27732 1.07785 1.08194 1.08699 1.16379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.22079816D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64501 0.35499 Iteration 1 RMS(Cart)= 0.01148900 RMS(Int)= 0.00006804 Iteration 2 RMS(Cart)= 0.00007066 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.79899 0.00061 0.00184 0.00020 0.00205 3.80103 R2 3.79925 0.00052 0.00173 0.00002 0.00175 3.80100 R3 3.88282 0.00104 0.00104 0.00450 0.00554 3.88835 R4 3.88285 0.00104 0.00102 0.00448 0.00550 3.88835 R5 4.74201 0.00054 -0.00379 0.01010 0.00631 4.74832 R6 4.74262 0.00043 -0.00398 0.00965 0.00567 4.74830 R7 2.22374 -0.00214 -0.00134 0.00038 -0.00096 2.22278 R8 2.22370 -0.00208 -0.00133 0.00040 -0.00093 2.22276 R9 2.21914 -0.00224 -0.00134 0.00034 -0.00100 2.21814 R10 2.21915 -0.00225 -0.00135 0.00034 -0.00100 2.21815 R11 4.23578 -0.00036 0.00069 -0.00420 -0.00351 4.23227 R12 4.22803 -0.00030 -0.00057 -0.00183 -0.00240 4.22563 R13 4.23440 -0.00037 -0.00155 -0.00082 -0.00237 4.23203 R14 4.23446 -0.00038 -0.00160 -0.00082 -0.00242 4.23205 R15 4.22803 -0.00030 -0.00057 -0.00184 -0.00241 4.22562 R16 4.23566 -0.00036 0.00072 -0.00422 -0.00351 4.23216 A1 1.51853 -0.00022 -0.00075 0.00066 -0.00009 1.51845 A2 1.55338 0.00039 0.00175 -0.00048 0.00127 1.55465 A3 1.56531 0.00040 0.00075 0.00097 0.00172 1.56703 A4 1.55771 0.00058 -0.00035 0.00207 0.00172 1.55944 A5 1.56696 -0.00010 -0.00020 -0.00035 -0.00055 1.56640 A6 1.55510 -0.00011 0.00075 -0.00174 -0.00098 1.55412 A7 1.55923 0.00009 -0.00076 0.00150 0.00074 1.55997 A8 1.60486 0.00009 -0.00168 0.00311 0.00142 1.60628 A9 1.55671 -0.00038 0.00021 -0.00238 -0.00218 1.55454 A10 1.55480 0.00018 0.00127 -0.00092 0.00035 1.55514 A11 1.60656 -0.00042 -0.00271 0.00180 -0.00090 1.60566 A12 1.64863 -0.00045 0.00175 -0.00407 -0.00232 1.64630 A13 2.01405 0.00094 -0.00058 0.00365 0.00306 2.01711 A14 2.09490 0.00059 0.00174 -0.00072 0.00103 2.09592 A15 2.07335 -0.00047 0.00527 -0.00955 -0.00427 2.06909 A16 1.74029 -0.00089 -0.00330 0.00291 -0.00039 1.73989 A17 1.72735 -0.00035 -0.00265 0.00254 -0.00011 1.72725 A18 1.74837 -0.00009 -0.00240 0.00318 0.00080 1.74917 A19 2.07163 -0.00054 0.00532 -0.00987 -0.00453 2.06710 A20 2.09525 0.00063 0.00177 -0.00071 0.00107 2.09632 A21 2.01538 0.00095 -0.00062 0.00386 0.00323 2.01861 A22 1.74860 -0.00009 -0.00249 0.00316 0.00069 1.74929 A23 1.72729 -0.00031 -0.00263 0.00271 0.00008 1.72737 A24 1.74021 -0.00091 -0.00327 0.00289 -0.00039 1.73982 A25 3.18460 -0.00064 -0.00407 -0.00171 -0.00578 3.17882 A26 3.18347 -0.00045 -0.00328 -0.00038 -0.00366 3.17981 A27 3.15043 0.00193 0.01037 0.00905 0.01942 3.16985 A28 3.14942 0.00187 0.01034 0.00814 0.01848 3.16790 A29 3.15125 -0.00001 -0.00117 0.00170 0.00053 3.15177 A30 3.15124 -0.00001 -0.00117 0.00163 0.00045 3.15170 A31 3.17609 -0.00011 -0.00022 -0.00189 -0.00211 3.17398 A32 3.10437 0.00010 0.00040 0.00157 0.00197 3.10634 D1 -0.44872 -0.00004 -0.00721 0.01294 0.00573 -0.44299 D2 1.63428 0.00006 -0.01101 0.01992 0.00891 1.64319 D3 -2.49514 0.00003 -0.00730 0.01403 0.00673 -2.48841 D4 -2.00164 -0.00044 -0.00898 0.01339 0.00442 -1.99723 D5 0.08135 -0.00035 -0.01278 0.02037 0.00760 0.08896 D6 2.23513 -0.00037 -0.00906 0.01449 0.00542 2.24055 D7 1.11680 0.00035 -0.00647 0.01389 0.00742 1.12422 D8 -3.08339 0.00045 -0.01027 0.02087 0.01061 -3.07279 D9 -0.92962 0.00042 -0.00655 0.01498 0.00842 -0.92120 D10 2.72222 -0.00005 -0.00910 0.01568 0.00657 2.72879 D11 -1.47797 0.00004 -0.01290 0.02266 0.00976 -1.46821 D12 0.67581 0.00002 -0.00919 0.01677 0.00758 0.68338 D13 -2.48189 0.00001 -0.00685 0.01248 0.00562 -2.47627 D14 1.64862 0.00007 -0.01051 0.01870 0.00820 1.65682 D15 -0.43582 -0.00004 -0.00673 0.01154 0.00480 -0.43102 D16 -0.91477 -0.00008 -0.00704 0.01213 0.00508 -0.90969 D17 -3.06745 -0.00002 -0.01070 0.01835 0.00766 -3.05979 D18 1.13130 -0.00014 -0.00692 0.01119 0.00426 1.13556 D19 2.24662 0.00011 -0.00762 0.01419 0.00657 2.25319 D20 0.09395 0.00017 -0.01127 0.02041 0.00914 0.10309 D21 -1.99049 0.00006 -0.00750 0.01324 0.00575 -1.98475 D22 0.68909 -0.00002 -0.00873 0.01511 0.00637 0.69546 D23 -1.46358 0.00004 -0.01239 0.02133 0.00894 -1.45464 D24 2.73516 -0.00007 -0.00861 0.01417 0.00555 2.74071 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.038537 0.001800 NO RMS Displacement 0.011482 0.001200 NO Predicted change in Energy=-6.769722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.014835 -0.000276 -0.016506 2 6 0 -0.019942 0.023228 1.994770 3 6 0 1.993380 -0.024331 0.094132 4 6 0 0.018350 2.057062 -0.007235 5 6 0 -0.006859 -2.057641 0.015302 6 8 0 0.020693 0.046930 3.170075 7 8 0 3.164275 -0.048315 0.203491 8 8 0 0.026289 -3.229845 0.066624 9 8 0 0.063958 3.229261 0.033334 10 15 0 -2.526963 -0.049000 0.006232 11 15 0 0.151109 0.049205 -2.523223 12 17 0 -3.460483 -0.911753 1.850166 13 17 0 -3.686579 1.856842 -0.146194 14 17 0 -3.587496 -1.283535 -1.532119 15 17 0 -1.311084 1.304423 -3.664184 16 17 0 0.038467 -1.853373 -3.692694 17 17 0 2.054288 0.889162 -3.352690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011420 0.000000 3 C 2.011405 2.769143 0.000000 4 C 2.057627 2.854115 2.871101 0.000000 5 C 2.057626 2.872016 2.853335 4.114843 0.000000 6 O 3.187129 1.176247 3.654860 3.759779 3.792437 7 O 3.187076 3.654181 1.176235 3.791288 3.758844 8 O 3.230900 3.781847 3.761053 5.287429 1.173795 9 O 3.230883 3.759378 3.783151 1.173787 5.287407 10 P 2.512703 3.200727 4.521265 3.303679 3.222677 11 P 2.512691 4.521304 3.201550 3.221694 3.302706 12 Cl 4.023399 3.568251 5.797913 4.936201 4.075206 13 Cl 4.116723 4.624942 5.988197 3.712936 5.374905 14 Cl 4.087511 5.184015 5.947812 5.146551 3.976772 15 Cl 4.085102 5.944095 5.177838 3.963222 5.151999 16 Cl 4.117179 5.989347 4.637578 5.373501 3.713895 17 Cl 4.025233 5.800655 3.566338 4.086698 4.927003 6 7 8 9 10 6 O 0.000000 7 O 4.323402 0.000000 8 O 4.513170 4.470774 0.000000 9 O 4.468584 4.514801 6.459302 0.000000 10 P 4.063208 5.694656 4.079280 4.178588 0.000000 11 P 5.694793 4.064929 4.180318 4.081218 3.685086 12 Cl 3.844453 6.880733 4.551061 5.733285 2.239619 13 Cl 5.293136 7.119418 6.301196 3.997785 2.236107 14 Cl 6.074521 7.079868 4.404946 6.012411 2.239494 15 Cl 7.075452 6.067755 6.022216 4.389462 4.096592 16 Cl 7.121030 5.311230 4.003411 6.302150 4.849665 17 Cl 6.884137 3.841531 5.724571 4.571940 5.757636 11 12 13 14 15 11 P 0.000000 12 Cl 5.752701 0.000000 13 Cl 4.862681 3.420773 0.000000 14 Cl 4.090923 3.405026 3.434032 0.000000 15 Cl 2.239503 6.319763 4.280700 4.052812 0.000000 16 Cl 2.236102 6.622129 6.341871 4.259156 3.434207 17 Cl 2.239561 7.792670 6.646471 6.313860 3.405172 16 17 16 Cl 0.000000 17 Cl 3.420619 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 -0.000118 1.037580 -0.000201 2 6 0 1.382771 2.495839 0.082927 3 6 0 -1.381358 2.497362 -0.083637 4 6 0 -0.106313 1.066990 2.054473 5 6 0 0.104381 1.066298 -2.054972 6 8 0 2.158771 3.377945 0.140102 7 8 0 -2.155487 3.381089 -0.140907 8 8 0 0.165932 1.126436 -3.225608 9 8 0 -0.161992 1.127732 3.225364 10 15 0 1.841677 -0.671380 0.030196 11 15 0 -1.842916 -0.670290 -0.030086 12 17 0 3.821973 0.027616 -0.748087 13 17 0 2.497147 -1.578772 1.965958 14 17 0 1.609173 -2.517801 -1.215598 15 17 0 -1.618123 -2.503926 1.235861 16 17 0 -2.481840 -1.597502 -1.961977 17 17 0 -3.830163 0.034039 0.725164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316864 0.1746760 0.1495669 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 996.6363248028 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= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577051952 A.U. after 14 cycles Convg = 0.7381D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 0.000121614 -0.000009357 -0.000547332 2 6 0.000000456 0.000052118 0.001008740 3 6 0.001022530 -0.000047770 0.000171957 4 6 -0.000150309 0.001257555 0.000484297 5 6 -0.000084298 -0.001249679 0.000389719 6 8 -0.000020785 -0.000048926 -0.001006478 7 8 -0.001002782 0.000047390 -0.000127771 8 8 0.000036346 0.001253411 -0.000221382 9 8 0.000022192 -0.001257200 -0.000220572 10 15 0.000486474 0.000181435 0.000050467 11 15 -0.000024653 -0.000184963 0.000463724 12 17 -0.000283285 0.000110745 -0.000089875 13 17 -0.000217775 -0.000123198 0.000093266 14 17 0.000010416 -0.000014226 0.000043057 15 17 0.000037960 0.000024629 0.000004554 16 17 0.000125033 0.000118542 -0.000212915 17 17 -0.000079135 -0.000110505 -0.000283456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257555 RMS 0.000487780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001262230 RMS 0.000347596 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.64D-05 DEPred=-6.77D-05 R= 9.80D-01 SS= 1.41D+00 RLast= 4.78D-02 DXNew= 1.4270D+00 1.4339D-01 Trust test= 9.80D-01 RLast= 4.78D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00188 0.00230 0.03995 0.04414 0.04414 Eigenvalues --- 0.04421 0.04424 0.04437 0.04437 0.04611 Eigenvalues --- 0.04827 0.05458 0.05559 0.08072 0.08363 Eigenvalues --- 0.09195 0.09703 0.09944 0.10140 0.10542 Eigenvalues --- 0.11333 0.11353 0.11582 0.11587 0.11588 Eigenvalues --- 0.13747 0.13897 0.14570 0.14763 0.15014 Eigenvalues --- 0.15498 0.17595 0.18376 0.24992 0.25000 Eigenvalues --- 0.25000 0.25000 0.25002 0.25073 0.25116 Eigenvalues --- 0.26792 1.07785 1.08206 1.08699 1.16028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.14652729D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94018 0.02544 0.03437 Iteration 1 RMS(Cart)= 0.00546902 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80103 0.00000 0.00006 0.00017 0.00023 3.80126 R2 3.80100 0.00002 0.00006 0.00021 0.00027 3.80128 R3 3.88835 0.00000 -0.00023 0.00050 0.00026 3.88862 R4 3.88835 0.00000 -0.00023 0.00048 0.00025 3.88860 R5 4.74832 0.00000 -0.00074 0.00152 0.00078 4.74910 R6 4.74830 0.00003 -0.00072 0.00163 0.00091 4.74921 R7 2.22278 -0.00101 -0.00007 -0.00063 -0.00071 2.22208 R8 2.22276 -0.00101 -0.00007 -0.00063 -0.00070 2.22206 R9 2.21814 -0.00126 -0.00007 -0.00085 -0.00092 2.21722 R10 2.21815 -0.00126 -0.00007 -0.00085 -0.00092 2.21724 R11 4.23227 0.00000 0.00028 -0.00005 0.00023 4.23249 R12 4.22563 0.00000 0.00009 0.00025 0.00034 4.22597 R13 4.23203 -0.00003 -0.00001 0.00018 0.00017 4.23220 R14 4.23205 -0.00001 -0.00001 0.00027 0.00026 4.23231 R15 4.22562 0.00000 0.00009 0.00027 0.00036 4.22598 R16 4.23216 0.00000 0.00028 -0.00009 0.00019 4.23234 A1 1.51845 0.00009 -0.00007 0.00028 0.00021 1.51866 A2 1.55465 -0.00010 0.00009 -0.00039 -0.00029 1.55435 A3 1.56703 -0.00008 -0.00003 -0.00025 -0.00028 1.56675 A4 1.55944 0.00005 -0.00014 0.00052 0.00038 1.55982 A5 1.56640 0.00004 0.00001 0.00017 0.00019 1.56659 A6 1.55412 0.00003 0.00013 0.00013 0.00027 1.55438 A7 1.55997 0.00018 -0.00012 0.00077 0.00066 1.56062 A8 1.60628 -0.00012 -0.00025 -0.00042 -0.00066 1.60561 A9 1.55454 0.00018 0.00015 0.00056 0.00071 1.55524 A10 1.55514 0.00004 0.00010 0.00008 0.00018 1.55533 A11 1.60566 0.00002 -0.00021 0.00012 -0.00009 1.60557 A12 1.64630 -0.00033 0.00031 -0.00158 -0.00127 1.64503 A13 2.01711 0.00067 -0.00024 0.00292 0.00268 2.01979 A14 2.09592 0.00052 0.00011 0.00183 0.00194 2.09786 A15 2.06909 -0.00026 0.00077 -0.00243 -0.00166 2.06743 A16 1.73989 -0.00073 -0.00030 -0.00196 -0.00226 1.73764 A17 1.72725 -0.00028 -0.00025 -0.00076 -0.00101 1.72624 A18 1.74917 -0.00017 -0.00028 -0.00019 -0.00046 1.74871 A19 2.06710 -0.00025 0.00079 -0.00240 -0.00161 2.06549 A20 2.09632 0.00052 0.00011 0.00187 0.00198 2.09831 A21 2.01861 0.00066 -0.00025 0.00282 0.00257 2.02118 A22 1.74929 -0.00017 -0.00028 -0.00008 -0.00035 1.74894 A23 1.72737 -0.00028 -0.00026 -0.00075 -0.00101 1.72636 A24 1.73982 -0.00073 -0.00029 -0.00207 -0.00236 1.73746 A25 3.17882 0.00003 -0.00005 -0.00135 -0.00140 3.17742 A26 3.17981 -0.00008 -0.00010 -0.00298 -0.00308 3.17673 A27 3.16985 -0.00041 -0.00016 -0.00228 -0.00244 3.16741 A28 3.16790 -0.00038 -0.00010 -0.00187 -0.00198 3.16592 A29 3.15177 -0.00005 -0.00015 -0.00078 -0.00092 3.15085 A30 3.15170 -0.00004 -0.00014 -0.00072 -0.00086 3.15083 A31 3.17398 0.00009 0.00010 0.00197 0.00207 3.17606 A32 3.10634 -0.00009 -0.00008 -0.00198 -0.00206 3.10428 D1 -0.44299 0.00000 -0.00104 0.00566 0.00462 -0.43838 D2 1.64319 0.00004 -0.00160 0.00716 0.00556 1.64875 D3 -2.48841 0.00003 -0.00111 0.00620 0.00509 -2.48331 D4 -1.99723 0.00010 -0.00113 0.00602 0.00489 -1.99234 D5 0.08896 0.00013 -0.00169 0.00752 0.00583 0.09479 D6 2.24055 0.00012 -0.00120 0.00657 0.00537 2.24591 D7 1.12422 -0.00008 -0.00107 0.00540 0.00433 1.12855 D8 -3.07279 -0.00005 -0.00163 0.00690 0.00527 -3.06751 D9 -0.92120 -0.00006 -0.00114 0.00594 0.00481 -0.91639 D10 2.72879 -0.00006 -0.00127 0.00555 0.00427 2.73307 D11 -1.46821 -0.00003 -0.00183 0.00705 0.00522 -1.46299 D12 0.68338 -0.00004 -0.00134 0.00609 0.00475 0.68813 D13 -2.47627 0.00004 -0.00100 0.00453 0.00353 -2.47274 D14 1.65682 0.00003 -0.00151 0.00523 0.00372 1.66054 D15 -0.43102 0.00001 -0.00094 0.00393 0.00299 -0.42803 D16 -0.90969 0.00007 -0.00099 0.00468 0.00370 -0.90599 D17 -3.05979 0.00006 -0.00149 0.00539 0.00389 -3.05589 D18 1.13556 0.00004 -0.00093 0.00408 0.00316 1.13872 D19 2.25319 0.00000 -0.00113 0.00437 0.00324 2.25643 D20 0.10309 -0.00001 -0.00164 0.00507 0.00343 0.10652 D21 -1.98475 -0.00003 -0.00107 0.00377 0.00270 -1.98205 D22 0.69546 -0.00003 -0.00123 0.00433 0.00310 0.69856 D23 -1.45464 -0.00004 -0.00173 0.00503 0.00330 -1.45134 D24 2.74071 -0.00006 -0.00117 0.00373 0.00256 2.74327 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.019437 0.001800 NO RMS Displacement 0.005469 0.001200 NO Predicted change in Energy=-9.364033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.013624 -0.000426 -0.014929 2 6 0 -0.019256 0.022010 1.996477 3 6 0 1.994739 -0.023763 0.095793 4 6 0 0.018345 2.057063 -0.003955 5 6 0 -0.005433 -2.057929 0.016365 6 8 0 0.019430 0.044231 3.171504 7 8 0 3.165616 -0.046502 0.201565 8 8 0 0.029843 -3.229692 0.065205 9 8 0 0.065349 3.228781 0.034862 10 15 0 -2.526182 -0.048985 0.006169 11 15 0 0.150790 0.049486 -2.522222 12 17 0 -3.466575 -0.903260 1.850704 13 17 0 -3.689425 1.854010 -0.156480 14 17 0 -3.582377 -1.291573 -1.528814 15 17 0 -1.309864 1.310809 -3.658685 16 17 0 0.031460 -1.850120 -3.696216 17 17 0 2.053733 0.883903 -3.358066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011540 0.000000 3 C 2.011548 2.769634 0.000000 4 C 2.057767 2.853872 2.871572 0.000000 5 C 2.057758 2.871791 2.853915 4.115112 0.000000 6 O 3.186918 1.175874 3.656019 3.759659 3.791385 7 O 3.186935 3.656476 1.175864 3.791113 3.759746 8 O 3.230553 3.782299 3.760284 5.287220 1.173310 9 O 3.230556 3.760116 3.782235 1.173302 5.287216 10 P 2.513116 3.201725 4.521880 3.303053 3.223373 11 P 2.513173 4.521981 3.203048 3.223286 3.303033 12 Cl 4.027229 3.572308 5.803377 4.934364 4.083817 13 Cl 4.119525 4.632665 5.991611 3.716457 5.376331 14 Cl 4.085940 5.181602 5.945663 5.148180 3.971071 15 Cl 4.083691 5.942015 5.176639 3.959557 5.153245 16 Cl 4.120106 5.992846 4.644284 5.375783 3.718576 17 Cl 4.028965 5.806141 3.571622 4.095017 4.927609 6 7 8 9 10 6 O 0.000000 7 O 4.327500 0.000000 8 O 4.513067 4.470388 0.000000 9 O 4.470122 4.512973 6.458642 0.000000 10 P 4.063025 5.695151 4.080887 4.178589 0.000000 11 P 5.695244 4.064161 4.178805 4.080918 3.683563 12 Cl 3.846360 6.887645 4.563467 5.731103 2.239740 13 Cl 5.301545 7.122621 6.302866 4.003116 2.236287 14 Cl 6.070451 7.076710 4.398333 6.015362 2.239586 15 Cl 7.072675 6.064136 6.023149 4.383163 4.093853 16 Cl 7.124205 5.316829 4.006433 6.302168 4.846986 17 Cl 6.890481 3.843555 5.721589 4.578654 5.758817 11 12 13 14 15 11 P 0.000000 12 Cl 5.754610 0.000000 13 Cl 4.858013 3.417746 0.000000 14 Cl 4.089234 3.403724 3.433577 0.000000 15 Cl 2.239642 6.317189 4.268820 4.058702 0.000000 16 Cl 2.236292 6.625791 6.332084 4.250814 3.433952 17 Cl 2.239660 7.797374 6.646437 6.312257 3.403880 16 17 16 Cl 0.000000 17 Cl 3.417428 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000043 1.039858 -0.000160 2 6 0 1.383227 2.497961 0.082248 3 6 0 -1.381504 2.499692 -0.082489 4 6 0 -0.104147 1.069154 2.054763 5 6 0 0.103901 1.068867 -2.055086 6 8 0 2.160434 3.378585 0.138193 7 8 0 -2.158219 3.380740 -0.138385 8 8 0 0.162152 1.128956 -3.225408 9 8 0 -0.162000 1.129287 3.225094 10 15 0 1.841094 -0.670423 0.029900 11 15 0 -1.841983 -0.669647 -0.029961 12 17 0 3.826345 0.024665 -0.739557 13 17 0 2.492437 -1.588152 1.962387 14 17 0 1.608240 -2.511129 -1.224424 15 17 0 -1.615281 -2.499251 1.241713 16 17 0 -2.479240 -1.604326 -1.959024 17 17 0 -3.833244 0.029512 0.719793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316486 0.1746750 0.1495147 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 996.5516997599 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= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577064767 A.U. after 13 cycles Convg = 0.5946D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 -0.000102706 0.000001783 -0.000113511 2 6 -0.000167420 -0.000010355 0.000288713 3 6 0.000295504 0.000004765 -0.000225797 4 6 0.000054119 0.000310458 0.000144160 5 6 0.000104719 -0.000310241 0.000102271 6 8 0.000068736 -0.000009802 -0.000315507 7 8 -0.000319310 0.000010912 0.000088852 8 8 -0.000035112 0.000333857 -0.000073380 9 8 -0.000048020 -0.000335254 -0.000054865 10 15 0.000329109 0.000146393 0.000028759 11 15 0.000007031 -0.000142021 0.000334995 12 17 -0.000142660 0.000074041 -0.000042398 13 17 -0.000108075 -0.000082731 0.000055484 14 17 0.000026986 -0.000018385 0.000002554 15 17 0.000003221 0.000010971 0.000026473 16 17 0.000065045 0.000083634 -0.000103651 17 17 -0.000031168 -0.000068027 -0.000143155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335254 RMS 0.000161085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000398354 RMS 0.000148532 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.28D-05 DEPred=-9.36D-06 R= 1.37D+00 SS= 1.41D+00 RLast= 2.26D-02 DXNew= 1.4270D+00 6.7927D-02 Trust test= 1.37D+00 RLast= 2.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00158 0.00230 0.03997 0.04384 0.04414 Eigenvalues --- 0.04414 0.04437 0.04437 0.04481 0.04816 Eigenvalues --- 0.05371 0.05544 0.05888 0.08160 0.08491 Eigenvalues --- 0.09195 0.09709 0.09875 0.10290 0.10764 Eigenvalues --- 0.11306 0.11334 0.11582 0.11587 0.11591 Eigenvalues --- 0.13257 0.13748 0.13906 0.14584 0.15057 Eigenvalues --- 0.15070 0.15535 0.18279 0.19913 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25121 0.25312 Eigenvalues --- 0.25969 1.07785 1.08171 1.08699 1.12144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.25337806D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64905 -0.55823 -0.05714 -0.03368 Iteration 1 RMS(Cart)= 0.01187478 RMS(Int)= 0.00005551 Iteration 2 RMS(Cart)= 0.00006070 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80126 -0.00003 0.00016 -0.00023 -0.00008 3.80118 R2 3.80128 -0.00003 0.00017 -0.00034 -0.00017 3.80111 R3 3.88862 -0.00002 0.00058 -0.00034 0.00024 3.88885 R4 3.88860 -0.00002 0.00056 -0.00033 0.00023 3.88883 R5 4.74910 -0.00011 0.00144 -0.00140 0.00003 4.74913 R6 4.74921 -0.00011 0.00148 -0.00163 -0.00015 4.74906 R7 2.22208 -0.00031 -0.00042 -0.00026 -0.00068 2.22140 R8 2.22206 -0.00031 -0.00041 -0.00025 -0.00066 2.22140 R9 2.21722 -0.00034 -0.00056 -0.00029 -0.00085 2.21637 R10 2.21724 -0.00034 -0.00056 -0.00029 -0.00085 2.21638 R11 4.23249 0.00000 -0.00024 0.00027 0.00003 4.23253 R12 4.22597 -0.00002 0.00006 0.00015 0.00020 4.22617 R13 4.23220 0.00000 0.00005 0.00041 0.00045 4.23266 R14 4.23231 -0.00001 0.00010 0.00032 0.00043 4.23274 R15 4.22598 -0.00002 0.00007 0.00012 0.00019 4.22617 R16 4.23234 0.00000 -0.00027 0.00034 0.00007 4.23242 A1 1.51866 0.00023 0.00020 0.00138 0.00158 1.52024 A2 1.55435 -0.00002 -0.00024 0.00020 -0.00004 1.55431 A3 1.56675 -0.00003 -0.00010 -0.00009 -0.00018 1.56657 A4 1.55982 0.00003 0.00044 0.00034 0.00077 1.56059 A5 1.56659 -0.00002 0.00009 -0.00042 -0.00033 1.56626 A6 1.55438 -0.00001 0.00001 -0.00016 -0.00015 1.55423 A7 1.56062 -0.00002 0.00056 -0.00019 0.00037 1.56100 A8 1.60561 -0.00005 -0.00014 -0.00042 -0.00056 1.60505 A9 1.55524 0.00009 0.00024 0.00065 0.00089 1.55613 A10 1.55533 0.00009 0.00003 0.00105 0.00108 1.55641 A11 1.60557 -0.00005 0.00012 -0.00077 -0.00065 1.60492 A12 1.64503 -0.00025 -0.00120 -0.00157 -0.00277 1.64226 A13 2.01979 0.00035 0.00207 0.00235 0.00442 2.02420 A14 2.09786 0.00030 0.00119 0.00184 0.00302 2.10088 A15 2.06743 -0.00021 -0.00196 -0.00192 -0.00388 2.06355 A16 1.73764 -0.00040 -0.00119 -0.00211 -0.00331 1.73433 A17 1.72624 -0.00010 -0.00041 -0.00050 -0.00090 1.72534 A18 1.74871 -0.00006 0.00000 -0.00025 -0.00025 1.74846 A19 2.06549 -0.00020 -0.00196 -0.00187 -0.00383 2.06166 A20 2.09831 0.00030 0.00122 0.00184 0.00305 2.10135 A21 2.02118 0.00034 0.00202 0.00229 0.00431 2.02549 A22 1.74894 -0.00007 0.00007 -0.00031 -0.00024 1.74870 A23 1.72636 -0.00010 -0.00040 -0.00046 -0.00085 1.72551 A24 1.73746 -0.00039 -0.00126 -0.00208 -0.00335 1.73410 A25 3.17742 0.00018 -0.00105 0.00476 0.00372 3.18114 A26 3.17673 0.00026 -0.00202 0.00823 0.00621 3.18294 A27 3.16741 -0.00009 -0.00080 0.00133 0.00053 3.16794 A28 3.16592 -0.00012 -0.00059 0.00010 -0.00048 3.16544 A29 3.15085 -0.00001 -0.00044 -0.00020 -0.00064 3.15021 A30 3.15083 -0.00001 -0.00041 -0.00033 -0.00074 3.15009 A31 3.17606 -0.00006 0.00118 -0.00208 -0.00091 3.17515 A32 3.10428 0.00005 -0.00119 0.00159 0.00040 3.10468 D1 -0.43838 0.00002 0.00420 0.00639 0.01059 -0.42778 D2 1.64875 0.00003 0.00546 0.00717 0.01263 1.66138 D3 -2.48331 0.00003 0.00461 0.00666 0.01127 -2.47205 D4 -1.99234 0.00004 0.00443 0.00618 0.01060 -1.98173 D5 0.09479 0.00005 0.00569 0.00695 0.01264 0.10743 D6 2.24591 0.00004 0.00483 0.00644 0.01128 2.25719 D7 1.12855 -0.00001 0.00410 0.00629 0.01039 1.13893 D8 -3.06751 0.00001 0.00536 0.00706 0.01243 -3.05509 D9 -0.91639 0.00000 0.00451 0.00655 0.01106 -0.90533 D10 2.73307 -0.00005 0.00423 0.00562 0.00985 2.74291 D11 -1.46299 -0.00003 0.00550 0.00639 0.01189 -1.45111 D12 0.68813 -0.00004 0.00464 0.00588 0.01052 0.69865 D13 -2.47274 0.00002 0.00345 0.00429 0.00775 -2.46499 D14 1.66054 0.00003 0.00416 0.00484 0.00901 1.66955 D15 -0.42803 0.00001 0.00301 0.00408 0.00709 -0.42094 D16 -0.90599 0.00000 0.00353 0.00387 0.00740 -0.89859 D17 -3.05589 0.00001 0.00424 0.00442 0.00866 -3.04724 D18 1.13872 -0.00001 0.00309 0.00365 0.00674 1.14546 D19 2.25643 0.00004 0.00342 0.00446 0.00788 2.26430 D20 0.10652 0.00004 0.00413 0.00501 0.00914 0.11566 D21 -1.98205 0.00003 0.00298 0.00424 0.00722 -1.97483 D22 0.69856 -0.00004 0.00342 0.00351 0.00693 0.70550 D23 -1.45134 -0.00003 0.00413 0.00406 0.00819 -1.44315 D24 2.74327 -0.00005 0.00298 0.00330 0.00628 2.74955 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.046334 0.001800 NO RMS Displacement 0.011876 0.001200 NO Predicted change in Energy=-7.996035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.011701 -0.000668 -0.013008 2 6 0 -0.018431 0.019261 1.998382 3 6 0 1.996709 -0.022280 0.095590 4 6 0 0.019054 2.056948 0.000634 5 6 0 -0.001282 -2.058315 0.016115 6 8 0 0.023980 0.039496 3.172958 7 8 0 3.166703 -0.043465 0.207373 8 8 0 0.035008 -3.229673 0.063063 9 8 0 0.064516 3.228206 0.041463 10 15 0 -2.524302 -0.049307 0.004717 11 15 0 0.149092 0.050412 -2.520434 12 17 0 -3.476390 -0.884872 1.851843 13 17 0 -3.693309 1.848163 -0.180998 14 17 0 -3.570450 -1.309887 -1.522806 15 17 0 -1.308452 1.325281 -3.646171 16 17 0 0.013247 -1.843541 -3.701937 17 17 0 2.052576 0.872285 -3.367503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011500 0.000000 3 C 2.011460 2.771846 0.000000 4 C 2.057892 2.853870 2.871120 0.000000 5 C 2.057879 2.871584 2.853721 4.115343 0.000000 6 O 3.186419 1.175516 3.655909 3.759491 3.790396 7 O 3.186323 3.654685 1.175513 3.789746 3.759300 8 O 3.230238 3.782048 3.759880 5.287014 1.172860 9 O 3.230233 3.759487 3.781793 1.172851 5.286992 10 P 2.513134 3.202934 4.522005 3.302269 3.225193 11 P 2.513096 4.522027 3.203523 3.224730 3.302033 12 Cl 4.032810 3.577207 5.812340 4.929443 4.101614 13 Cl 4.123183 4.647506 5.995946 3.722663 5.378707 14 Cl 4.081450 5.175155 5.938889 5.151794 3.958204 15 Cl 4.079164 5.935555 5.171149 3.949277 5.154585 16 Cl 4.123711 5.997054 4.655354 5.377999 3.724278 17 Cl 4.034343 5.814588 3.577203 4.108891 4.925000 6 7 8 9 10 6 O 0.000000 7 O 4.321838 0.000000 8 O 4.512098 4.469929 0.000000 9 O 4.469427 4.511643 6.457983 0.000000 10 P 4.066863 5.694615 4.082671 4.176771 0.000000 11 P 5.694777 4.068873 4.176893 4.082750 3.678772 12 Cl 3.853879 6.895138 4.585601 5.721268 2.239758 13 Cl 5.323395 7.126631 6.304311 4.009397 2.236395 14 Cl 6.065555 7.070119 4.381767 6.021146 2.239825 15 Cl 7.066055 6.062201 6.025853 4.370905 4.086167 16 Cl 7.128121 5.335472 4.012114 6.303831 4.837118 17 Cl 6.898287 3.854818 5.715368 4.596063 5.759254 11 12 13 14 15 11 P 0.000000 12 Cl 5.756360 0.000000 13 Cl 4.844473 3.413061 0.000000 14 Cl 4.084197 3.402608 3.433485 0.000000 15 Cl 2.239868 6.309745 4.238911 4.070555 0.000000 16 Cl 2.236394 6.628807 6.305889 4.228035 3.433865 17 Cl 2.239699 7.803758 6.642390 6.307393 3.402848 16 17 16 Cl 0.000000 17 Cl 3.412685 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 -0.000110 1.043346 -0.000239 2 6 0 1.384077 2.500631 0.080242 3 6 0 -1.383098 2.501721 -0.080588 4 6 0 -0.101673 1.073141 2.054929 5 6 0 0.100900 1.072912 -2.055425 6 8 0 2.158370 3.383453 0.134398 7 8 0 -2.155092 3.386564 -0.134527 8 8 0 0.157195 1.132668 -3.225408 9 8 0 -0.157100 1.133333 3.224923 10 15 0 1.838708 -0.669464 0.029286 11 15 0 -1.839596 -0.668697 -0.029419 12 17 0 3.833502 0.019650 -0.720672 13 17 0 2.478471 -1.608499 1.955521 14 17 0 1.604516 -2.497461 -1.243662 15 17 0 -1.608517 -2.488756 1.255491 16 17 0 -2.470118 -1.619594 -1.952878 17 17 0 -3.838459 0.022504 0.707494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314602 0.1748737 0.1495345 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 996.5291700627 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= 3163 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577068990 A.U. after 13 cycles Convg = 0.8461D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 -0.000357278 -0.000003979 -0.000603529 2 6 0.000276160 -0.000009323 -0.000351461 3 6 -0.000363803 0.000008895 0.000414771 4 6 -0.000055185 -0.000553638 0.000125477 5 6 0.000000678 0.000550356 0.000047592 6 8 -0.000124777 0.000001281 0.000368835 7 8 0.000387044 -0.000002368 -0.000190646 8 8 0.000018269 -0.000511952 -0.000018511 9 8 0.000023160 0.000515122 -0.000034719 10 15 0.000083150 0.000056648 0.000056466 11 15 0.000003941 -0.000050369 0.000081756 12 17 0.000008938 -0.000010056 0.000055604 13 17 0.000028790 -0.000026204 -0.000015887 14 17 0.000039429 0.000024504 -0.000009150 15 17 -0.000008138 -0.000024482 0.000015975 16 17 -0.000014975 0.000023292 0.000028992 17 17 0.000054599 0.000012274 0.000028437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603529 RMS 0.000222756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000514123 RMS 0.000144152 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.22D-06 DEPred=-8.00D-06 R= 5.28D-01 SS= 1.41D+00 RLast= 4.93D-02 DXNew= 1.4270D+00 1.4794D-01 Trust test= 5.28D-01 RLast= 4.93D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00138 0.00230 0.03891 0.04387 0.04414 Eigenvalues --- 0.04415 0.04437 0.04438 0.04612 0.04807 Eigenvalues --- 0.05440 0.05523 0.07217 0.08120 0.08344 Eigenvalues --- 0.09199 0.09726 0.10032 0.10275 0.11003 Eigenvalues --- 0.11334 0.11435 0.11565 0.11587 0.11592 Eigenvalues --- 0.13135 0.13748 0.13924 0.14707 0.14986 Eigenvalues --- 0.15266 0.15566 0.17654 0.20290 0.24999 Eigenvalues --- 0.25000 0.25000 0.25008 0.25208 0.25449 Eigenvalues --- 0.27074 1.07785 1.08169 1.08699 1.17262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54858026D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.57180 0.78127 -0.33572 -0.00286 -0.01448 Iteration 1 RMS(Cart)= 0.00162781 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80118 0.00002 0.00007 -0.00003 0.00004 3.80123 R2 3.80111 0.00004 0.00013 -0.00003 0.00009 3.80120 R3 3.88885 -0.00004 0.00005 -0.00012 -0.00008 3.88877 R4 3.88883 -0.00004 0.00004 -0.00012 -0.00007 3.88875 R5 4.74913 -0.00016 0.00052 -0.00158 -0.00105 4.74808 R6 4.74906 -0.00015 0.00064 -0.00170 -0.00105 4.74801 R7 2.22140 0.00036 0.00008 0.00015 0.00023 2.22163 R8 2.22140 0.00037 0.00007 0.00016 0.00023 2.22163 R9 2.21637 0.00051 0.00008 0.00025 0.00033 2.21670 R10 2.21638 0.00051 0.00008 0.00025 0.00033 2.21671 R11 4.23253 0.00005 -0.00002 0.00019 0.00016 4.23269 R12 4.22617 -0.00004 0.00001 -0.00024 -0.00022 4.22595 R13 4.23266 -0.00003 -0.00011 -0.00002 -0.00013 4.23253 R14 4.23274 -0.00002 -0.00007 -0.00004 -0.00010 4.23263 R15 4.22617 -0.00003 0.00003 -0.00024 -0.00022 4.22595 R16 4.23242 0.00004 -0.00006 0.00020 0.00015 4.23257 A1 1.52024 -0.00031 -0.00057 0.00001 -0.00056 1.51968 A2 1.55431 -0.00003 -0.00013 0.00005 -0.00008 1.55423 A3 1.56657 -0.00002 -0.00002 -0.00013 -0.00015 1.56642 A4 1.56059 -0.00004 -0.00015 0.00006 -0.00009 1.56050 A5 1.56626 0.00001 0.00021 -0.00031 -0.00010 1.56616 A6 1.55423 0.00000 0.00011 -0.00016 -0.00004 1.55419 A7 1.56100 0.00003 0.00012 -0.00014 -0.00002 1.56098 A8 1.60505 -0.00005 0.00010 -0.00025 -0.00015 1.60490 A9 1.55613 0.00007 -0.00018 0.00051 0.00033 1.55646 A10 1.55641 0.00004 -0.00044 0.00071 0.00027 1.55668 A11 1.60492 -0.00002 0.00034 -0.00046 -0.00012 1.60480 A12 1.64226 0.00032 0.00063 0.00003 0.00065 1.64291 A13 2.02420 -0.00005 -0.00087 0.00078 -0.00009 2.02411 A14 2.10088 -0.00001 -0.00066 0.00055 -0.00011 2.10076 A15 2.06355 -0.00006 0.00079 -0.00101 -0.00023 2.06332 A16 1.73433 0.00004 0.00075 -0.00052 0.00023 1.73456 A17 1.72534 0.00008 0.00014 0.00020 0.00034 1.72568 A18 1.74846 0.00003 0.00006 -0.00005 0.00000 1.74847 A19 2.06166 0.00000 0.00078 -0.00082 -0.00005 2.06161 A20 2.10135 -0.00002 -0.00066 0.00052 -0.00014 2.10121 A21 2.02549 -0.00010 -0.00086 0.00062 -0.00024 2.02525 A22 1.74870 0.00000 0.00009 -0.00010 -0.00001 1.74869 A23 1.72551 0.00008 0.00011 0.00021 0.00033 1.72584 A24 1.73410 0.00007 0.00073 -0.00049 0.00024 1.73434 A25 3.18114 -0.00031 -0.00202 -0.00102 -0.00304 3.17811 A26 3.18294 -0.00050 -0.00368 -0.00119 -0.00487 3.17807 A27 3.16794 -0.00012 -0.00117 0.00010 -0.00107 3.16687 A28 3.16544 -0.00009 -0.00059 -0.00028 -0.00087 3.16457 A29 3.15021 0.00000 0.00001 0.00007 0.00007 3.15028 A30 3.15009 0.00000 0.00007 0.00003 0.00009 3.15019 A31 3.17515 0.00000 0.00109 -0.00168 -0.00059 3.17456 A32 3.10468 0.00000 -0.00088 0.00142 0.00055 3.10523 D1 -0.42778 0.00002 -0.00251 0.00335 0.00084 -0.42694 D2 1.66138 0.00002 -0.00284 0.00382 0.00098 1.66236 D3 -2.47205 0.00000 -0.00261 0.00324 0.00063 -2.47142 D4 -1.98173 0.00005 -0.00237 0.00329 0.00092 -1.98081 D5 0.10743 0.00006 -0.00270 0.00376 0.00106 0.10849 D6 2.25719 0.00003 -0.00247 0.00318 0.00071 2.25790 D7 1.13893 -0.00001 -0.00253 0.00321 0.00069 1.13962 D8 -3.05509 0.00000 -0.00286 0.00368 0.00083 -3.05426 D9 -0.90533 -0.00003 -0.00263 0.00310 0.00048 -0.90485 D10 2.74291 -0.00003 -0.00222 0.00280 0.00058 2.74349 D11 -1.45111 -0.00002 -0.00255 0.00327 0.00072 -1.45039 D12 0.69865 -0.00005 -0.00232 0.00269 0.00037 0.69902 D13 -2.46499 0.00000 -0.00169 0.00200 0.00031 -2.46469 D14 1.66955 0.00001 -0.00197 0.00249 0.00052 1.67007 D15 -0.42094 0.00002 -0.00162 0.00215 0.00053 -0.42042 D16 -0.89859 0.00001 -0.00149 0.00169 0.00020 -0.89839 D17 -3.04724 0.00002 -0.00176 0.00218 0.00041 -3.04682 D18 1.14546 0.00003 -0.00142 0.00183 0.00042 1.14588 D19 2.26430 0.00000 -0.00181 0.00216 0.00035 2.26465 D20 0.11566 0.00001 -0.00208 0.00265 0.00056 0.11622 D21 -1.97483 0.00002 -0.00173 0.00230 0.00057 -1.97426 D22 0.70550 -0.00004 -0.00141 0.00147 0.00007 0.70556 D23 -1.44315 -0.00003 -0.00168 0.00196 0.00028 -1.44287 D24 2.74955 -0.00003 -0.00134 0.00162 0.00028 2.74983 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.008901 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-2.914623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012045 -0.000676 -0.013135 2 6 0 -0.018356 0.018766 1.998284 3 6 0 1.996380 -0.021945 0.096162 4 6 0 0.018531 2.056897 0.001164 5 6 0 -0.001183 -2.058284 0.015801 6 8 0 0.020736 0.038733 3.173102 7 8 0 3.166994 -0.042930 0.202663 8 8 0 0.034970 -3.229866 0.061606 9 8 0 0.063465 3.228381 0.041089 10 15 0 -2.524087 -0.049153 0.005319 11 15 0 0.149624 0.050357 -2.519948 12 17 0 -3.475551 -0.883624 1.853365 13 17 0 -3.692767 1.848275 -0.181480 14 17 0 -3.570257 -1.310376 -1.521561 15 17 0 -1.307347 1.325421 -3.646096 16 17 0 0.013510 -1.843605 -3.701187 17 17 0 2.053951 0.871673 -3.365868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011523 0.000000 3 C 2.011509 2.771080 0.000000 4 C 2.057850 2.853739 2.870974 0.000000 5 C 2.057840 2.871353 2.853663 4.115254 0.000000 6 O 3.186650 1.175638 3.657104 3.759546 3.790318 7 O 3.186635 3.657118 1.175636 3.789815 3.759510 8 O 3.230396 3.782483 3.760197 5.287134 1.173034 9 O 3.230395 3.760178 3.782038 1.173025 5.287121 10 P 2.512578 3.202376 4.521461 3.301571 3.225176 11 P 2.512539 4.521464 3.203087 3.224809 3.301384 12 Cl 4.032282 3.575962 5.811392 4.928075 4.102158 13 Cl 4.122460 4.647555 5.995097 3.721641 5.378468 14 Cl 4.080629 5.174159 5.938394 5.151370 3.957416 15 Cl 4.078572 5.935307 5.170542 3.949116 5.154126 16 Cl 4.122955 5.996116 4.655113 5.377856 3.723212 17 Cl 4.033627 5.813435 3.575964 4.109086 4.923810 6 7 8 9 10 6 O 0.000000 7 O 4.327714 0.000000 8 O 4.512798 4.470574 0.000000 9 O 4.470480 4.512148 6.458343 0.000000 10 P 4.064320 5.694505 4.082753 4.175995 0.000000 11 P 5.694521 4.065199 4.175814 4.082422 3.679077 12 Cl 3.849217 6.896012 4.586830 5.719927 2.239844 13 Cl 5.321444 7.126047 6.304175 4.007930 2.236278 14 Cl 6.062605 7.068940 4.380470 6.020475 2.239758 15 Cl 7.065468 6.058471 6.024907 4.369865 4.086899 16 Cl 7.127348 5.331692 4.010086 6.303345 4.837111 17 Cl 6.898252 3.848347 5.713710 4.596026 5.759448 11 12 13 14 15 11 P 0.000000 12 Cl 5.756742 0.000000 13 Cl 4.844059 3.413363 0.000000 14 Cl 4.084836 3.403117 3.433351 0.000000 15 Cl 2.239813 6.310710 4.238770 4.072080 0.000000 16 Cl 2.236279 6.629340 6.305141 4.228296 3.433718 17 Cl 2.239777 7.803643 6.642201 6.308290 3.403343 16 17 16 Cl 0.000000 17 Cl 3.413000 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 -0.000102 1.042775 -0.000195 2 6 0 1.383652 2.500537 0.079684 3 6 0 -1.382828 2.501502 -0.079905 4 6 0 -0.100804 1.072790 2.054970 5 6 0 0.100170 1.072646 -2.055374 6 8 0 2.160430 3.381349 0.133627 7 8 0 -2.159022 3.382839 -0.133662 8 8 0 0.155621 1.131552 -3.225615 9 8 0 -0.156323 1.131886 3.225190 10 15 0 1.839020 -0.668895 0.029141 11 15 0 -1.839593 -0.668446 -0.029281 12 17 0 3.833755 0.021607 -0.719949 13 17 0 2.478185 -1.608527 1.955146 14 17 0 1.605364 -2.496391 -1.244507 15 17 0 -1.608819 -2.488460 1.255654 16 17 0 -2.469886 -1.619300 -1.952702 17 17 0 -3.838240 0.023878 0.707401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315835 0.1748454 0.1495661 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 996.5807662358 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= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071461 A.U. after 12 cycles Convg = 0.9159D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3163 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 0.000018362 -0.000003964 -0.000038376 2 6 -0.000079064 0.000003056 -0.000070304 3 6 -0.000063436 -0.000003372 -0.000085177 4 6 -0.000094166 -0.000199045 -0.000012049 5 6 -0.000049564 0.000195922 -0.000063150 6 8 0.000036190 -0.000005098 0.000099856 7 8 0.000095739 0.000003407 0.000042813 8 8 0.000029222 -0.000163655 0.000021446 9 8 0.000032526 0.000166367 0.000015287 10 15 0.000052951 0.000038543 0.000015487 11 15 -0.000009485 -0.000031580 0.000053050 12 17 0.000007017 0.000003808 0.000015931 13 17 0.000006106 -0.000012613 -0.000001283 14 17 0.000007576 0.000003039 -0.000010245 15 17 -0.000005265 -0.000008472 -0.000006609 16 17 -0.000002768 0.000011485 0.000008012 17 17 0.000018057 0.000002170 0.000015312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199045 RMS 0.000063739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000167926 RMS 0.000044141 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.47D-06 DEPred=-2.91D-06 R= 8.48D-01 SS= 1.41D+00 RLast= 6.97D-03 DXNew= 1.4270D+00 2.0911D-02 Trust test= 8.48D-01 RLast= 6.97D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00149 0.00229 0.04037 0.04385 0.04414 Eigenvalues --- 0.04414 0.04437 0.04438 0.04806 0.04972 Eigenvalues --- 0.05454 0.05523 0.07388 0.08189 0.09197 Eigenvalues --- 0.09719 0.09960 0.10001 0.10692 0.11078 Eigenvalues --- 0.11336 0.11489 0.11579 0.11587 0.11647 Eigenvalues --- 0.13222 0.13748 0.13920 0.14745 0.15193 Eigenvalues --- 0.15227 0.15593 0.17681 0.20071 0.24937 Eigenvalues --- 0.25000 0.25000 0.25006 0.25029 0.25339 Eigenvalues --- 0.28718 1.07785 1.08119 1.08699 1.11607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.41738046D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93137 0.05205 -0.02449 0.02318 0.01789 Iteration 1 RMS(Cart)= 0.00082972 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80123 0.00003 -0.00005 0.00032 0.00027 3.80150 R2 3.80120 0.00003 -0.00005 0.00033 0.00028 3.80148 R3 3.88877 -0.00003 -0.00011 -0.00002 -0.00012 3.88865 R4 3.88875 -0.00003 -0.00011 -0.00001 -0.00012 3.88863 R5 4.74808 -0.00007 -0.00007 -0.00082 -0.00089 4.74719 R6 4.74801 -0.00007 -0.00006 -0.00077 -0.00084 4.74717 R7 2.22163 0.00010 0.00004 0.00003 0.00007 2.22171 R8 2.22163 0.00010 0.00004 0.00003 0.00007 2.22170 R9 2.21670 0.00017 0.00005 0.00009 0.00014 2.21684 R10 2.21671 0.00017 0.00005 0.00009 0.00014 2.21685 R11 4.23269 0.00001 0.00004 0.00009 0.00014 4.23283 R12 4.22595 -0.00001 0.00004 -0.00016 -0.00012 4.22583 R13 4.23253 0.00000 0.00004 -0.00006 -0.00003 4.23250 R14 4.23263 0.00000 0.00003 -0.00005 -0.00001 4.23262 R15 4.22595 -0.00001 0.00004 -0.00016 -0.00012 4.22584 R16 4.23257 0.00001 0.00004 0.00010 0.00014 4.23271 A1 1.51968 0.00004 0.00001 0.00000 0.00000 1.51968 A2 1.55423 0.00001 0.00000 0.00009 0.00009 1.55432 A3 1.56642 0.00001 -0.00001 0.00002 0.00002 1.56643 A4 1.56050 -0.00005 -0.00005 -0.00014 -0.00020 1.56031 A5 1.56616 0.00002 0.00001 0.00015 0.00017 1.56632 A6 1.55419 0.00002 0.00001 0.00021 0.00022 1.55441 A7 1.56098 -0.00005 -0.00004 -0.00012 -0.00016 1.56081 A8 1.60490 -0.00006 0.00002 -0.00055 -0.00052 1.60437 A9 1.55646 0.00003 -0.00003 0.00033 0.00031 1.55677 A10 1.55668 0.00002 -0.00005 0.00018 0.00013 1.55681 A11 1.60480 -0.00005 0.00004 -0.00043 -0.00039 1.60441 A12 1.64291 0.00005 0.00010 0.00024 0.00033 1.64324 A13 2.02411 -0.00003 -0.00023 0.00017 -0.00006 2.02405 A14 2.10076 0.00001 -0.00014 0.00018 0.00004 2.10081 A15 2.06332 -0.00002 0.00022 -0.00020 0.00002 2.06334 A16 1.73456 0.00001 0.00014 -0.00020 -0.00006 1.73450 A17 1.72568 0.00003 0.00003 0.00011 0.00015 1.72582 A18 1.74847 0.00000 0.00001 -0.00010 -0.00009 1.74837 A19 2.06161 0.00003 0.00021 0.00004 0.00026 2.06187 A20 2.10121 0.00000 -0.00014 0.00014 0.00000 2.10121 A21 2.02525 -0.00005 -0.00022 0.00000 -0.00022 2.02503 A22 1.74869 -0.00002 0.00001 -0.00013 -0.00012 1.74857 A23 1.72584 0.00002 0.00003 0.00008 0.00011 1.72595 A24 1.73434 0.00003 0.00014 -0.00018 -0.00003 1.73431 A25 3.17811 0.00007 0.00031 0.00048 0.00079 3.17889 A26 3.17807 0.00008 0.00042 -0.00010 0.00033 3.17840 A27 3.16687 0.00001 -0.00018 0.00010 -0.00008 3.16679 A28 3.16457 0.00003 -0.00018 0.00051 0.00032 3.16490 A29 3.15028 -0.00001 0.00003 -0.00030 -0.00027 3.15001 A30 3.15019 -0.00001 0.00003 -0.00024 -0.00021 3.14998 A31 3.17456 0.00005 0.00001 0.00095 0.00096 3.17552 A32 3.10523 -0.00004 0.00001 -0.00085 -0.00084 3.10438 D1 -0.42694 0.00001 -0.00053 0.00124 0.00071 -0.42623 D2 1.66236 0.00001 -0.00066 0.00128 0.00062 1.66298 D3 -2.47142 0.00000 -0.00056 0.00110 0.00054 -2.47087 D4 -1.98081 0.00001 -0.00052 0.00115 0.00063 -1.98018 D5 0.10849 0.00000 -0.00066 0.00119 0.00053 0.10902 D6 2.25790 0.00000 -0.00055 0.00101 0.00046 2.25836 D7 1.13962 0.00002 -0.00053 0.00126 0.00073 1.14035 D8 -3.05426 0.00002 -0.00067 0.00130 0.00063 -3.05363 D9 -0.90485 0.00002 -0.00056 0.00112 0.00056 -0.90430 D10 2.74349 -0.00002 -0.00050 0.00084 0.00035 2.74384 D11 -1.45039 -0.00003 -0.00064 0.00088 0.00025 -1.45014 D12 0.69902 -0.00003 -0.00053 0.00071 0.00018 0.69919 D13 -2.46469 0.00000 -0.00040 0.00026 -0.00014 -2.46483 D14 1.67007 0.00000 -0.00048 0.00026 -0.00022 1.66985 D15 -0.42042 0.00001 -0.00036 0.00040 0.00004 -0.42038 D16 -0.89839 0.00003 -0.00038 0.00041 0.00003 -0.89836 D17 -3.04682 0.00003 -0.00047 0.00042 -0.00005 -3.04687 D18 1.14588 0.00004 -0.00035 0.00055 0.00021 1.14609 D19 2.26465 -0.00001 -0.00041 0.00004 -0.00036 2.26429 D20 0.11622 -0.00001 -0.00049 0.00005 -0.00044 0.11578 D21 -1.97426 0.00000 -0.00037 0.00019 -0.00018 -1.97444 D22 0.70556 -0.00003 -0.00036 -0.00012 -0.00048 0.70508 D23 -1.44287 -0.00003 -0.00045 -0.00011 -0.00056 -1.44343 D24 2.74983 -0.00002 -0.00033 0.00003 -0.00030 2.74954 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002536 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-2.995734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012353 -0.000697 -0.013433 2 6 0 -0.018670 0.018168 1.998133 3 6 0 1.996225 -0.021637 0.095863 4 6 0 0.017513 2.056818 0.001275 5 6 0 -0.001582 -2.058250 0.014878 6 8 0 0.021348 0.037560 3.172968 7 8 0 3.166849 -0.042246 0.202749 8 8 0 0.035220 -3.229880 0.060778 9 8 0 0.062899 3.228351 0.041420 10 15 0 -2.523928 -0.048721 0.005485 11 15 0 0.149673 0.050108 -2.519784 12 17 0 -3.475123 -0.882282 1.854167 13 17 0 -3.692362 1.848744 -0.181722 14 17 0 -3.570629 -1.310133 -1.520854 15 17 0 -1.307247 1.324456 -3.646795 16 17 0 0.014464 -1.843986 -3.700795 17 17 0 2.054271 0.871671 -3.365053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011665 0.000000 3 C 2.011659 2.771285 0.000000 4 C 2.057784 2.853917 2.871275 0.000000 5 C 2.057776 2.871429 2.854047 4.115135 0.000000 6 O 3.186809 1.175676 3.656804 3.759927 3.790314 7 O 3.186814 3.657128 1.175674 3.790115 3.760122 8 O 3.230386 3.782336 3.760265 5.287062 1.173106 9 O 3.230390 3.760406 3.781948 1.173099 5.287060 10 P 2.512105 3.201787 4.521138 3.300339 3.224985 11 P 2.512096 4.521166 3.202579 3.224917 3.300389 12 Cl 4.031860 3.574717 5.811023 4.926461 4.102606 13 Cl 4.122040 4.647450 5.994614 3.720209 5.378207 14 Cl 4.080229 5.173400 5.938339 5.150534 3.956798 15 Cl 4.078492 5.935658 5.170337 3.949653 5.153185 16 Cl 4.122508 5.995541 4.654348 5.377882 3.721881 17 Cl 4.033028 5.812858 3.574816 4.109151 4.922896 6 7 8 9 10 6 O 0.000000 7 O 4.326978 0.000000 8 O 4.512436 4.470824 0.000000 9 O 4.470958 4.511910 6.458318 0.000000 10 P 4.064336 5.694198 4.083144 4.175184 0.000000 11 P 5.694212 4.064980 4.175012 4.082710 3.678980 12 Cl 3.848461 6.895551 4.588024 5.718475 2.239915 13 Cl 5.322215 7.125477 6.304450 4.006881 2.236214 14 Cl 6.062223 7.069084 4.380540 6.020055 2.239745 15 Cl 7.066147 6.058415 6.024142 4.370931 4.087184 16 Cl 7.126632 5.331178 4.008811 6.303580 4.837657 17 Cl 6.897408 3.847374 5.712758 4.596037 5.759128 11 12 13 14 15 11 P 0.000000 12 Cl 5.756730 0.000000 13 Cl 4.843847 3.413288 0.000000 14 Cl 4.085188 3.403373 3.433162 0.000000 15 Cl 2.239806 6.311098 4.239149 4.072294 0.000000 16 Cl 2.236217 6.630211 6.305608 4.229661 3.433492 17 Cl 2.239852 7.803256 6.641691 6.308790 3.403557 16 17 16 Cl 0.000000 17 Cl 3.412965 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 1.042280 -0.000142 2 6 0 1.383857 2.500121 0.078934 3 6 0 -1.382923 2.501134 -0.079000 4 6 0 -0.099405 1.071897 2.055030 5 6 0 0.099279 1.071842 -2.055306 6 8 0 2.160023 3.381568 0.132153 7 8 0 -2.158881 3.382770 -0.132068 8 8 0 0.154006 1.131383 -3.225621 9 8 0 -0.154783 1.131343 3.225312 10 15 0 1.839006 -0.668756 0.028968 11 15 0 -1.839516 -0.668337 -0.029122 12 17 0 3.833746 0.022448 -0.719678 13 17 0 2.478228 -1.608720 1.954719 14 17 0 1.605744 -2.496092 -1.244960 15 17 0 -1.609008 -2.489076 1.254820 16 17 0 -2.470842 -1.618202 -1.952622 17 17 0 -3.837714 0.024592 0.708434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316181 0.1748476 0.1495760 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 996.6084863419 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= 12228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071811 A.U. after 12 cycles Convg = 0.6416D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000070911 -0.000000422 -0.000005446 2 6 0.000014893 -0.000007887 0.000002211 3 6 0.000000718 0.000002527 -0.000036943 4 6 0.000031157 -0.000034918 -0.000001357 5 6 0.000047122 0.000032687 -0.000004871 6 8 -0.000005707 0.000000433 0.000002061 7 8 0.000000278 0.000000068 0.000019391 8 8 -0.000015498 -0.000021571 -0.000004506 9 8 -0.000019185 0.000022657 0.000006723 10 15 0.000003006 0.000018826 0.000015682 11 15 0.000007850 -0.000009893 0.000008244 12 17 0.000002305 0.000002257 0.000001689 13 17 0.000001353 -0.000000573 -0.000001315 14 17 0.000003371 -0.000004705 -0.000007839 15 17 -0.000002243 -0.000003768 -0.000004284 16 17 -0.000004161 0.000000421 0.000003907 17 17 0.000005654 0.000003863 0.000006654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070911 RMS 0.000017377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042842 RMS 0.000013989 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -3.49D-07 DEPred=-3.00D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.16D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00144 0.00224 0.04007 0.04291 0.04414 Eigenvalues --- 0.04427 0.04437 0.04446 0.04777 0.05255 Eigenvalues --- 0.05519 0.05967 0.06656 0.08161 0.09202 Eigenvalues --- 0.09717 0.09968 0.10320 0.10602 0.11328 Eigenvalues --- 0.11481 0.11546 0.11587 0.11616 0.11820 Eigenvalues --- 0.13254 0.13747 0.13916 0.14017 0.15208 Eigenvalues --- 0.15383 0.15618 0.17498 0.20076 0.23873 Eigenvalues --- 0.25000 0.25000 0.25008 0.25122 0.25804 Eigenvalues --- 0.28667 1.07785 1.08142 1.08698 1.10356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.19015614D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07909 0.04939 -0.05368 -0.16756 0.09277 Iteration 1 RMS(Cart)= 0.00080745 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80150 0.00000 0.00000 0.00013 0.00013 3.80163 R2 3.80148 0.00000 0.00000 0.00012 0.00011 3.80160 R3 3.88865 -0.00001 -0.00003 -0.00008 -0.00011 3.88854 R4 3.88863 -0.00001 -0.00002 -0.00007 -0.00010 3.88853 R5 4.74719 -0.00001 -0.00028 -0.00009 -0.00036 4.74683 R6 4.74717 -0.00001 -0.00030 -0.00009 -0.00039 4.74679 R7 2.22171 0.00000 0.00005 -0.00004 0.00001 2.22171 R8 2.22170 0.00000 0.00005 -0.00004 0.00001 2.22171 R9 2.21684 0.00002 0.00007 -0.00003 0.00004 2.21688 R10 2.21685 0.00002 0.00007 -0.00003 0.00004 2.21689 R11 4.23283 0.00000 0.00001 0.00005 0.00006 4.23289 R12 4.22583 0.00000 -0.00005 0.00003 -0.00002 4.22581 R13 4.23250 0.00001 0.00000 0.00006 0.00006 4.23256 R14 4.23262 0.00000 -0.00001 0.00003 0.00002 4.23264 R15 4.22584 0.00000 -0.00006 0.00003 -0.00003 4.22581 R16 4.23271 0.00000 0.00002 0.00008 0.00010 4.23281 A1 1.51968 -0.00001 0.00003 -0.00012 -0.00009 1.51959 A2 1.55432 0.00000 0.00002 0.00004 0.00006 1.55437 A3 1.56643 0.00000 -0.00001 -0.00003 -0.00004 1.56639 A4 1.56031 0.00001 0.00000 0.00000 -0.00001 1.56030 A5 1.56632 -0.00001 -0.00004 0.00000 -0.00004 1.56628 A6 1.55441 -0.00001 -0.00002 0.00002 0.00000 1.55441 A7 1.56081 -0.00003 -0.00005 -0.00012 -0.00017 1.56065 A8 1.60437 -0.00001 -0.00004 -0.00021 -0.00025 1.60412 A9 1.55677 0.00002 0.00007 0.00021 0.00028 1.55705 A10 1.55681 0.00003 0.00011 0.00019 0.00030 1.55711 A11 1.60441 -0.00002 -0.00009 -0.00022 -0.00030 1.60411 A12 1.64324 0.00003 0.00002 0.00023 0.00025 1.64349 A13 2.02405 0.00000 0.00007 0.00000 0.00006 2.02412 A14 2.10081 0.00000 0.00003 0.00001 0.00005 2.10086 A15 2.06334 -0.00002 -0.00016 0.00006 -0.00011 2.06323 A16 1.73450 0.00000 -0.00001 -0.00004 -0.00005 1.73445 A17 1.72582 0.00001 0.00008 0.00001 0.00009 1.72591 A18 1.74837 0.00001 0.00002 -0.00005 -0.00003 1.74834 A19 2.06187 0.00002 -0.00012 0.00025 0.00013 2.06200 A20 2.10121 -0.00001 0.00003 -0.00004 -0.00002 2.10119 A21 2.02503 -0.00002 0.00004 -0.00012 -0.00008 2.02495 A22 1.74857 -0.00001 0.00000 -0.00010 -0.00009 1.74848 A23 1.72595 0.00001 0.00008 -0.00002 0.00007 1.72602 A24 1.73431 0.00002 0.00000 0.00000 -0.00001 1.73430 A25 3.17889 -0.00001 0.00008 -0.00044 -0.00036 3.17853 A26 3.17840 0.00004 0.00015 0.00047 0.00062 3.17902 A27 3.16679 0.00002 0.00012 0.00005 0.00017 3.16696 A28 3.16490 -0.00001 0.00006 -0.00026 -0.00019 3.16470 A29 3.15001 0.00000 0.00003 -0.00010 -0.00007 3.14994 A30 3.14998 0.00000 0.00002 -0.00011 -0.00009 3.14989 A31 3.17552 -0.00003 -0.00026 -0.00011 -0.00037 3.17515 A32 3.10438 0.00003 0.00022 0.00010 0.00033 3.10471 D1 -0.42623 0.00001 0.00053 0.00045 0.00098 -0.42525 D2 1.66298 0.00001 0.00060 0.00040 0.00100 1.66398 D3 -2.47087 0.00001 0.00049 0.00039 0.00089 -2.46999 D4 -1.98018 0.00000 0.00051 0.00041 0.00092 -1.97927 D5 0.10902 0.00001 0.00058 0.00036 0.00094 0.10997 D6 2.25836 0.00000 0.00047 0.00036 0.00083 2.25919 D7 1.14035 0.00001 0.00052 0.00041 0.00093 1.14128 D8 -3.05363 0.00001 0.00060 0.00036 0.00096 -3.05267 D9 -0.90430 0.00001 0.00049 0.00036 0.00085 -0.90345 D10 2.74384 -0.00001 0.00044 0.00021 0.00065 2.74449 D11 -1.45014 -0.00001 0.00052 0.00016 0.00068 -1.44946 D12 0.69919 -0.00002 0.00041 0.00015 0.00056 0.69976 D13 -2.46483 0.00000 0.00028 -0.00039 -0.00011 -2.46493 D14 1.66985 0.00000 0.00038 -0.00046 -0.00008 1.66977 D15 -0.42038 0.00000 0.00032 -0.00030 0.00002 -0.42035 D16 -0.89836 -0.00001 0.00024 -0.00039 -0.00015 -0.89851 D17 -3.04687 0.00000 0.00034 -0.00046 -0.00013 -3.04700 D18 1.14609 0.00000 0.00028 -0.00030 -0.00002 1.14607 D19 2.26429 0.00001 0.00031 -0.00041 -0.00010 2.26419 D20 0.11578 0.00001 0.00040 -0.00048 -0.00008 0.11570 D21 -1.97444 0.00002 0.00035 -0.00032 0.00003 -1.97442 D22 0.70508 -0.00002 0.00020 -0.00059 -0.00039 0.70470 D23 -1.44343 -0.00001 0.00030 -0.00066 -0.00036 -1.44379 D24 2.74954 -0.00001 0.00024 -0.00050 -0.00026 2.74928 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003433 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-8.147658D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012483 -0.000717 -0.013615 2 6 0 -0.018470 0.017586 1.998028 3 6 0 1.996166 -0.021403 0.095531 4 6 0 0.017187 2.056741 0.001547 5 6 0 -0.001419 -2.058224 0.014202 6 8 0 0.021315 0.036574 3.172881 7 8 0 3.166739 -0.041794 0.203050 8 8 0 0.035286 -3.229898 0.059572 9 8 0 0.062103 3.228299 0.042125 10 15 0 -2.523870 -0.048346 0.005711 11 15 0 0.149753 0.049952 -2.519750 12 17 0 -3.475058 -0.880465 1.855086 13 17 0 -3.692135 1.849090 -0.182685 14 17 0 -3.570796 -1.310612 -1.519813 15 17 0 -1.307236 1.323816 -3.647241 16 17 0 0.015034 -1.844255 -3.700606 17 17 0 2.054455 0.871701 -3.364744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011735 0.000000 3 C 2.011719 2.771241 0.000000 4 C 2.057728 2.854008 2.871215 0.000000 5 C 2.057724 2.871383 2.854050 4.115026 0.000000 6 O 3.186893 1.175680 3.656977 3.760113 3.790244 7 O 3.186861 3.656642 1.175677 3.790004 3.760170 8 O 3.230363 3.782413 3.760424 5.286988 1.173127 9 O 3.230358 3.760416 3.782065 1.173121 5.286978 10 P 2.511913 3.201672 4.521009 3.299754 3.225281 11 P 2.511892 4.521025 3.202191 3.225168 3.299723 12 Cl 4.031801 3.574203 5.811051 4.925298 4.103917 13 Cl 4.121918 4.648196 5.994408 3.719695 5.378406 14 Cl 4.079957 5.172846 5.938221 5.150458 3.956334 15 Cl 4.078482 5.936010 5.170147 3.950307 5.152622 16 Cl 4.122292 5.995165 4.653852 5.378077 3.721001 17 Cl 4.032792 5.812560 3.574148 4.109342 4.922230 6 7 8 9 10 6 O 0.000000 7 O 4.326630 0.000000 8 O 4.512508 4.471084 0.000000 9 O 4.471062 4.512003 6.458276 0.000000 10 P 4.064006 5.694033 4.083436 4.174324 0.000000 11 P 5.694095 4.065005 4.174137 4.083231 3.679113 12 Cl 3.847359 6.895365 4.589795 5.716666 2.239949 13 Cl 5.323039 7.125194 6.304639 4.005878 2.236202 14 Cl 6.061316 7.069125 4.379720 6.019910 2.239775 15 Cl 7.066548 6.058555 6.023217 4.371906 4.087429 16 Cl 7.126176 5.331102 4.007413 6.304051 4.838192 17 Cl 6.897219 3.847181 5.711926 4.596714 5.759124 11 12 13 14 15 11 P 0.000000 12 Cl 5.757093 0.000000 13 Cl 4.843436 3.413224 0.000000 14 Cl 4.085767 3.403547 3.433125 0.000000 15 Cl 2.239818 6.311411 4.238727 4.073066 0.000000 16 Cl 2.236200 6.631391 6.305527 4.230698 3.433355 17 Cl 2.239905 7.803347 6.641091 6.309494 3.403701 16 17 16 Cl 0.000000 17 Cl 3.412984 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 -0.000061 1.042024 -0.000145 2 6 0 1.383770 2.500093 0.078096 3 6 0 -1.383052 2.500871 -0.078326 4 6 0 -0.098428 1.071724 2.055016 5 6 0 0.098214 1.071538 -2.055308 6 8 0 2.160180 3.381362 0.130773 7 8 0 -2.158529 3.382964 -0.130913 8 8 0 0.152358 1.130690 -3.225691 9 8 0 -0.152871 1.131100 3.225368 10 15 0 1.839081 -0.668655 0.028809 11 15 0 -1.839579 -0.668225 -0.028894 12 17 0 3.834068 0.023025 -0.718839 13 17 0 2.477817 -1.609497 1.954278 14 17 0 1.606194 -2.495473 -1.245983 15 17 0 -1.609073 -2.489439 1.254394 16 17 0 -2.471667 -1.617510 -1.952410 17 17 0 -3.837462 0.025007 0.709394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316387 0.1748418 0.1495774 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 996.6216507381 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= 12228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071897 A.U. after 11 cycles Convg = 0.9887D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000030300 -0.000004883 0.000015852 2 6 -0.000023259 -0.000001585 0.000010271 3 6 0.000010242 0.000000852 0.000015508 4 6 0.000003987 0.000027227 0.000004557 5 6 0.000009220 -0.000028347 -0.000009543 6 8 0.000014655 -0.000000567 -0.000020624 7 8 -0.000017039 0.000000200 -0.000009513 8 8 -0.000003192 0.000022335 0.000001941 9 8 -0.000004898 -0.000020801 -0.000000671 10 15 -0.000018801 0.000002677 0.000014908 11 15 -0.000002860 0.000004985 -0.000018101 12 17 -0.000000045 0.000001091 -0.000005948 13 17 0.000002851 0.000000621 -0.000002027 14 17 0.000004453 -0.000002676 -0.000002189 15 17 0.000000526 -0.000000198 -0.000005184 16 17 -0.000001299 -0.000002285 0.000004132 17 17 -0.000004842 0.000001352 0.000006631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030300 RMS 0.000011784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034142 RMS 0.000008991 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -8.61D-08 DEPred=-8.15D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.31D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00133 0.00210 0.03786 0.04152 0.04414 Eigenvalues --- 0.04436 0.04438 0.04522 0.04861 0.05433 Eigenvalues --- 0.05515 0.06364 0.07506 0.08181 0.09205 Eigenvalues --- 0.09697 0.09788 0.10198 0.10621 0.11328 Eigenvalues --- 0.11489 0.11549 0.11587 0.11598 0.12067 Eigenvalues --- 0.13313 0.13747 0.13766 0.13929 0.15058 Eigenvalues --- 0.15450 0.15676 0.17706 0.19640 0.23508 Eigenvalues --- 0.25000 0.25003 0.25018 0.25603 0.26671 Eigenvalues --- 0.28756 1.07786 1.08070 1.08698 1.15782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.29522379D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89194 0.20187 -0.07526 -0.00738 -0.01117 Iteration 1 RMS(Cart)= 0.00051349 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80163 -0.00001 0.00001 -0.00003 -0.00002 3.80161 R2 3.80160 -0.00001 0.00001 -0.00002 0.00000 3.80159 R3 3.88854 0.00001 0.00000 -0.00001 -0.00001 3.88854 R4 3.88853 0.00001 0.00000 -0.00001 -0.00001 3.88853 R5 4.74683 0.00001 -0.00006 0.00004 -0.00002 4.74681 R6 4.74679 0.00001 -0.00006 0.00004 -0.00002 4.74677 R7 2.22171 -0.00002 0.00000 -0.00001 -0.00001 2.22171 R8 2.22171 -0.00002 0.00000 -0.00001 0.00000 2.22170 R9 2.21688 -0.00002 0.00001 0.00000 0.00000 2.21688 R10 2.21689 -0.00002 0.00001 0.00000 0.00000 2.21689 R11 4.23289 -0.00001 0.00001 -0.00003 -0.00002 4.23287 R12 4.22581 0.00000 -0.00001 -0.00001 -0.00002 4.22579 R13 4.23256 0.00000 -0.00001 0.00003 0.00002 4.23258 R14 4.23264 0.00000 0.00000 0.00002 0.00002 4.23266 R15 4.22581 0.00000 -0.00001 -0.00001 -0.00002 4.22579 R16 4.23281 -0.00001 0.00001 -0.00003 -0.00002 4.23279 A1 1.51959 0.00000 0.00002 -0.00004 -0.00002 1.51956 A2 1.55437 0.00000 0.00000 0.00002 0.00002 1.55439 A3 1.56639 0.00000 0.00000 -0.00001 -0.00001 1.56639 A4 1.56030 0.00000 -0.00001 0.00001 0.00000 1.56030 A5 1.56628 0.00000 0.00001 -0.00003 -0.00001 1.56627 A6 1.55441 0.00000 0.00002 -0.00002 0.00000 1.55441 A7 1.56065 0.00001 0.00001 -0.00003 -0.00002 1.56062 A8 1.60412 -0.00001 -0.00003 -0.00009 -0.00012 1.60400 A9 1.55705 0.00001 0.00001 0.00011 0.00012 1.55717 A10 1.55711 0.00001 0.00000 0.00013 0.00013 1.55724 A11 1.60411 -0.00001 -0.00001 -0.00012 -0.00014 1.60398 A12 1.64349 -0.00001 -0.00001 0.00005 0.00004 1.64353 A13 2.02412 0.00001 0.00004 0.00007 0.00011 2.02422 A14 2.10086 -0.00001 0.00003 -0.00003 0.00000 2.10086 A15 2.06323 -0.00001 -0.00003 -0.00011 -0.00014 2.06309 A16 1.73445 0.00000 -0.00003 0.00004 0.00001 1.73445 A17 1.72591 0.00000 0.00000 0.00005 0.00005 1.72596 A18 1.74834 0.00001 -0.00001 0.00001 0.00000 1.74834 A19 2.06200 0.00002 -0.00003 0.00010 0.00007 2.06207 A20 2.10119 -0.00002 0.00003 -0.00009 -0.00005 2.10114 A21 2.02495 -0.00001 0.00003 -0.00008 -0.00004 2.02491 A22 1.74848 0.00000 0.00000 -0.00001 -0.00002 1.74846 A23 1.72602 0.00000 0.00000 0.00003 0.00003 1.72605 A24 1.73430 0.00001 -0.00004 0.00006 0.00002 1.73433 A25 3.17853 0.00003 0.00010 0.00042 0.00052 3.17905 A26 3.17902 -0.00002 -0.00006 -0.00018 -0.00024 3.17878 A27 3.16696 0.00000 -0.00004 0.00006 0.00002 3.16698 A28 3.16470 0.00001 0.00003 0.00007 0.00010 3.16481 A29 3.14994 0.00000 -0.00002 0.00000 -0.00002 3.14992 A30 3.14989 0.00000 -0.00002 0.00001 -0.00001 3.14988 A31 3.17515 -0.00001 0.00011 -0.00028 -0.00017 3.17498 A32 3.10471 0.00000 -0.00010 0.00023 0.00013 3.10485 D1 -0.42525 0.00000 0.00010 0.00056 0.00065 -0.42460 D2 1.66398 0.00000 0.00011 0.00065 0.00076 1.66474 D3 -2.46999 0.00000 0.00009 0.00052 0.00062 -2.46937 D4 -1.97927 0.00000 0.00010 0.00054 0.00063 -1.97864 D5 0.10997 0.00000 0.00011 0.00063 0.00074 0.11071 D6 2.25919 0.00000 0.00009 0.00050 0.00059 2.25978 D7 1.14128 0.00000 0.00010 0.00055 0.00065 1.14193 D8 -3.05267 0.00001 0.00011 0.00065 0.00076 -3.05191 D9 -0.90345 0.00000 0.00009 0.00052 0.00061 -0.90284 D10 2.74449 0.00000 0.00008 0.00043 0.00052 2.74500 D11 -1.44946 0.00000 0.00010 0.00053 0.00063 -1.44884 D12 0.69976 -0.00001 0.00008 0.00040 0.00048 0.70024 D13 -2.46493 0.00000 0.00009 -0.00020 -0.00011 -2.46504 D14 1.66977 0.00000 0.00010 -0.00020 -0.00010 1.66967 D15 -0.42035 0.00000 0.00009 -0.00014 -0.00005 -0.42040 D16 -0.89851 0.00000 0.00011 -0.00023 -0.00012 -0.89863 D17 -3.04700 0.00000 0.00011 -0.00023 -0.00011 -3.04711 D18 1.14607 0.00000 0.00010 -0.00016 -0.00006 1.14601 D19 2.26419 0.00000 0.00007 -0.00018 -0.00011 2.26408 D20 0.11570 0.00000 0.00008 -0.00018 -0.00010 0.11560 D21 -1.97442 0.00000 0.00007 -0.00012 -0.00005 -1.97447 D22 0.70470 0.00000 0.00008 -0.00031 -0.00023 0.70447 D23 -1.44379 -0.00001 0.00008 -0.00031 -0.00022 -1.44401 D24 2.74928 0.00000 0.00008 -0.00024 -0.00017 2.74911 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002240 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-2.470167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012540 -0.000747 -0.013593 2 6 0 -0.018486 0.017234 1.998041 3 6 0 1.996107 -0.021346 0.095556 4 6 0 0.017047 2.056707 0.001854 5 6 0 -0.001375 -2.058254 0.013907 6 8 0 0.021937 0.036018 3.172872 7 8 0 3.166704 -0.041678 0.202796 8 8 0 0.035262 -3.229934 0.059207 9 8 0 0.061757 3.228269 0.042603 10 15 0 -2.523920 -0.048184 0.005768 11 15 0 0.149751 0.049973 -2.519713 12 17 0 -3.475369 -0.879280 1.855454 13 17 0 -3.692038 1.849218 -0.183768 14 17 0 -3.570668 -1.311165 -1.519301 15 17 0 -1.307347 1.323592 -3.647362 16 17 0 0.015322 -1.844296 -3.700489 17 17 0 2.054424 0.871917 -3.364552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011723 0.000000 3 C 2.011717 2.771196 0.000000 4 C 2.057725 2.854028 2.871196 0.000000 5 C 2.057720 2.871364 2.854049 4.115019 0.000000 6 O 3.186863 1.175676 3.656571 3.760128 3.790195 7 O 3.186863 3.656749 1.175675 3.789979 3.760184 8 O 3.230361 3.782336 3.760488 5.286983 1.173128 9 O 3.230360 3.760442 3.782131 1.173123 5.286978 10 P 2.511902 3.201661 4.520999 3.299559 3.225474 11 P 2.511882 4.521005 3.202148 3.225351 3.299499 12 Cl 4.031915 3.574089 5.811226 4.924715 4.104865 13 Cl 4.121897 4.648811 5.994333 3.719519 5.378513 14 Cl 4.079782 5.172460 5.938045 5.150550 3.955847 15 Cl 4.078563 5.936187 5.170213 3.950728 5.152411 16 Cl 4.122215 5.994972 4.653667 5.378212 3.720591 17 Cl 4.032718 5.812474 3.574027 4.109419 4.922012 6 7 8 9 10 6 O 0.000000 7 O 4.326309 0.000000 8 O 4.512376 4.471188 0.000000 9 O 4.471089 4.512085 6.458279 0.000000 10 P 4.064360 5.694038 4.083602 4.173994 0.000000 11 P 5.694037 4.064783 4.173934 4.083476 3.679159 12 Cl 3.847664 6.895651 4.590927 5.715737 2.239936 13 Cl 5.324316 7.125115 6.304727 4.005497 2.236192 14 Cl 6.061205 7.068903 4.379052 6.020010 2.239786 15 Cl 7.066855 6.058450 6.022944 4.372423 4.087442 16 Cl 7.125919 5.330692 4.006958 6.304269 4.838400 17 Cl 6.896930 3.846791 5.711771 4.596936 5.759070 11 12 13 14 15 11 P 0.000000 12 Cl 5.757351 0.000000 13 Cl 4.842857 3.413220 0.000000 14 Cl 4.085956 3.403613 3.433133 0.000000 15 Cl 2.239829 6.311414 4.237867 4.073476 0.000000 16 Cl 2.236192 6.632095 6.305068 4.230972 3.433335 17 Cl 2.239894 7.803446 6.640357 6.309711 3.403748 16 17 16 Cl 0.000000 17 Cl 3.413005 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 -0.000055 1.042001 -0.000114 2 6 0 1.383697 2.500146 0.077824 3 6 0 -1.383115 2.500797 -0.077974 4 6 0 -0.098007 1.071668 2.055064 5 6 0 0.097768 1.071538 -2.055295 6 8 0 2.159604 3.381866 0.130293 7 8 0 -2.158845 3.382674 -0.130372 8 8 0 0.151820 1.130697 -3.225683 9 8 0 -0.152095 1.130923 3.225441 10 15 0 1.839175 -0.668571 0.028741 11 15 0 -1.839534 -0.668275 -0.028820 12 17 0 3.834433 0.023306 -0.717963 13 17 0 2.477213 -1.610281 1.954005 14 17 0 1.606479 -2.494834 -1.246899 15 17 0 -1.608868 -2.489781 1.254045 16 17 0 -2.471883 -1.617163 -1.952437 17 17 0 -3.837270 0.024899 0.709885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316382 0.1748439 0.1495786 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 996.6249934422 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= 12228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071920 A.U. after 10 cycles Convg = 0.7968D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000022977 -0.000002930 0.000021729 2 6 0.000020625 -0.000000609 0.000007023 3 6 0.000007255 -0.000000926 -0.000004727 4 6 -0.000006709 0.000031412 0.000004040 5 6 -0.000006425 -0.000032555 0.000002293 6 8 -0.000009790 -0.000001082 -0.000011757 7 8 -0.000013369 0.000000741 0.000002921 8 8 0.000002765 0.000025384 -0.000002494 9 8 0.000001694 -0.000024393 -0.000001465 10 15 -0.000016044 -0.000003767 0.000004349 11 15 -0.000003661 0.000010079 -0.000016440 12 17 -0.000000471 0.000001209 -0.000005846 13 17 0.000001216 0.000001225 -0.000000341 14 17 0.000001248 -0.000002737 -0.000000535 15 17 0.000003301 -0.000001751 -0.000003870 16 17 -0.000000908 -0.000002037 0.000003149 17 17 -0.000003703 0.000002738 0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032555 RMS 0.000011015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025371 RMS 0.000007640 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -2.33D-08 DEPred=-2.47D-08 R= 9.42D-01 Trust test= 9.42D-01 RLast= 2.38D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00108 0.00190 0.04068 0.04113 0.04414 Eigenvalues --- 0.04437 0.04442 0.04505 0.05175 0.05509 Eigenvalues --- 0.06050 0.06660 0.08171 0.08932 0.09200 Eigenvalues --- 0.09640 0.09895 0.10278 0.10896 0.11379 Eigenvalues --- 0.11460 0.11580 0.11587 0.11723 0.12341 Eigenvalues --- 0.13274 0.13466 0.13749 0.13942 0.14897 Eigenvalues --- 0.15446 0.15731 0.17770 0.19570 0.23113 Eigenvalues --- 0.25000 0.25008 0.25019 0.26365 0.27201 Eigenvalues --- 0.28838 1.07791 1.08250 1.08697 1.15986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.19404632D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90987 0.15779 -0.08365 0.00903 0.00696 Iteration 1 RMS(Cart)= 0.00043526 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80161 0.00000 0.00001 -0.00004 -0.00003 3.80157 R2 3.80159 -0.00001 0.00000 -0.00003 -0.00003 3.80156 R3 3.88854 0.00001 0.00000 0.00004 0.00003 3.88857 R4 3.88853 0.00001 0.00000 0.00004 0.00003 3.88856 R5 4.74681 0.00001 0.00000 0.00009 0.00009 4.74690 R6 4.74677 0.00002 0.00000 0.00010 0.00010 4.74687 R7 2.22171 -0.00001 0.00000 0.00000 -0.00001 2.22170 R8 2.22170 -0.00001 0.00000 0.00000 -0.00001 2.22170 R9 2.21688 -0.00002 0.00000 -0.00001 -0.00001 2.21687 R10 2.21689 -0.00003 0.00000 -0.00001 -0.00001 2.21688 R11 4.23287 -0.00001 0.00000 -0.00006 -0.00006 4.23281 R12 4.22579 0.00000 0.00000 -0.00002 -0.00002 4.22578 R13 4.23258 0.00000 0.00000 0.00001 0.00001 4.23259 R14 4.23266 0.00000 0.00000 -0.00001 -0.00001 4.23266 R15 4.22579 0.00000 0.00000 -0.00002 -0.00002 4.22577 R16 4.23279 0.00000 0.00001 -0.00004 -0.00004 4.23275 A1 1.51956 0.00000 0.00000 -0.00002 -0.00002 1.51954 A2 1.55439 0.00000 0.00000 0.00001 0.00001 1.55441 A3 1.56639 0.00000 0.00000 0.00000 -0.00001 1.56638 A4 1.56030 0.00002 0.00000 0.00005 0.00005 1.56035 A5 1.56627 0.00000 0.00000 0.00002 0.00002 1.56629 A6 1.55441 0.00000 0.00000 0.00002 0.00002 1.55443 A7 1.56062 0.00000 -0.00001 -0.00001 -0.00002 1.56061 A8 1.60400 0.00000 0.00000 -0.00008 -0.00008 1.60392 A9 1.55717 0.00000 0.00000 0.00006 0.00006 1.55723 A10 1.55724 0.00000 0.00000 0.00004 0.00004 1.55728 A11 1.60398 0.00000 0.00000 -0.00007 -0.00007 1.60391 A12 1.64353 -0.00001 0.00000 -0.00002 -0.00002 1.64351 A13 2.02422 0.00001 0.00000 0.00009 0.00009 2.02431 A14 2.10086 -0.00001 0.00000 -0.00003 -0.00003 2.10083 A15 2.06309 0.00000 0.00001 -0.00011 -0.00010 2.06299 A16 1.73445 0.00000 -0.00001 0.00002 0.00002 1.73447 A17 1.72596 0.00000 0.00000 0.00003 0.00003 1.72598 A18 1.74834 0.00001 0.00000 0.00002 0.00002 1.74836 A19 2.06207 0.00002 0.00000 0.00009 0.00009 2.06216 A20 2.10114 -0.00001 0.00000 -0.00009 -0.00008 2.10106 A21 2.02491 0.00000 0.00000 -0.00004 -0.00004 2.02487 A22 1.74846 0.00000 0.00000 0.00000 -0.00001 1.74845 A23 1.72605 -0.00001 0.00000 0.00001 0.00001 1.72606 A24 1.73433 0.00001 0.00000 0.00005 0.00004 1.73437 A25 3.17905 -0.00002 -0.00006 -0.00007 -0.00013 3.17892 A26 3.17878 0.00001 0.00009 0.00003 0.00012 3.17890 A27 3.16698 0.00000 0.00002 -0.00005 -0.00003 3.16695 A28 3.16481 0.00000 -0.00002 0.00004 0.00002 3.16483 A29 3.14992 0.00000 0.00000 -0.00002 -0.00002 3.14990 A30 3.14988 0.00000 0.00000 0.00000 -0.00001 3.14988 A31 3.17498 0.00001 -0.00002 0.00005 0.00003 3.17500 A32 3.10485 0.00000 0.00002 -0.00005 -0.00004 3.10481 D1 -0.42460 0.00000 -0.00001 0.00055 0.00054 -0.42406 D2 1.66474 0.00000 -0.00002 0.00064 0.00063 1.66537 D3 -2.46937 0.00000 -0.00001 0.00053 0.00052 -2.46885 D4 -1.97864 0.00000 -0.00001 0.00054 0.00053 -1.97811 D5 0.11071 0.00000 -0.00002 0.00063 0.00061 0.11132 D6 2.25978 0.00000 -0.00001 0.00051 0.00050 2.26028 D7 1.14193 0.00000 -0.00001 0.00055 0.00054 1.14246 D8 -3.05191 0.00000 -0.00002 0.00064 0.00062 -3.05130 D9 -0.90284 0.00000 -0.00001 0.00052 0.00051 -0.90233 D10 2.74500 0.00000 -0.00001 0.00048 0.00047 2.74547 D11 -1.44884 0.00000 -0.00002 0.00057 0.00055 -1.44828 D12 0.70024 0.00000 -0.00001 0.00045 0.00044 0.70068 D13 -2.46504 0.00000 0.00000 -0.00027 -0.00027 -2.46531 D14 1.66967 0.00000 0.00000 -0.00027 -0.00026 1.66940 D15 -0.42040 0.00000 0.00000 -0.00022 -0.00022 -0.42062 D16 -0.89863 0.00000 0.00000 -0.00025 -0.00025 -0.89889 D17 -3.04711 0.00000 0.00000 -0.00024 -0.00025 -3.04736 D18 1.14601 0.00000 0.00000 -0.00020 -0.00020 1.14581 D19 2.26408 0.00000 0.00001 -0.00029 -0.00028 2.26379 D20 0.11560 0.00000 0.00001 -0.00029 -0.00028 0.11532 D21 -1.97447 0.00000 0.00001 -0.00024 -0.00023 -1.97470 D22 0.70447 0.00000 0.00000 -0.00033 -0.00032 0.70414 D23 -1.44401 0.00000 0.00000 -0.00032 -0.00032 -1.44433 D24 2.74911 0.00000 0.00000 -0.00027 -0.00027 2.74883 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001877 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-1.071606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012519 -0.000778 -0.013564 2 6 0 -0.018331 0.016968 1.998056 3 6 0 1.996117 -0.021388 0.095490 4 6 0 0.017031 2.056692 0.002096 5 6 0 -0.001383 -2.058304 0.013706 6 8 0 0.022018 0.035594 3.172889 7 8 0 3.166703 -0.041724 0.202814 8 8 0 0.035267 -3.229983 0.058902 9 8 0 0.061747 3.228247 0.042936 10 15 0 -2.523950 -0.048068 0.005827 11 15 0 0.149706 0.050048 -2.519740 12 17 0 -3.475599 -0.878286 1.855768 13 17 0 -3.691906 1.849327 -0.184672 14 17 0 -3.570577 -1.311666 -1.518824 15 17 0 -1.307671 1.323252 -3.647489 16 17 0 0.015720 -1.844315 -3.700398 17 17 0 2.054195 0.872429 -3.364518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011707 0.000000 3 C 2.011700 2.771143 0.000000 4 C 2.057741 2.854046 2.871222 0.000000 5 C 2.057737 2.871356 2.854072 4.115054 0.000000 6 O 3.186847 1.175673 3.656596 3.760158 3.790170 7 O 3.186840 3.656608 1.175671 3.789996 3.760203 8 O 3.230372 3.782312 3.760500 5.287012 1.173123 9 O 3.230373 3.760482 3.782152 1.173119 5.287009 10 P 2.511951 3.201770 4.521035 3.299487 3.225594 11 P 2.511935 4.521041 3.202150 3.225505 3.299443 12 Cl 4.032040 3.574133 5.811414 4.924293 4.105583 13 Cl 4.121899 4.649408 5.994303 3.719422 5.378559 14 Cl 4.079707 5.172249 5.937921 5.150725 3.955409 15 Cl 4.078711 5.936410 5.170393 3.951233 5.152248 16 Cl 4.122157 5.994824 4.653365 5.378320 3.720303 17 Cl 4.032702 5.812433 3.574064 4.109331 4.922093 6 7 8 9 10 6 O 0.000000 7 O 4.326241 0.000000 8 O 4.512326 4.471196 0.000000 9 O 4.471154 4.512097 6.458304 0.000000 10 P 4.064387 5.694065 4.083748 4.173901 0.000000 11 P 5.694079 4.064848 4.173859 4.083625 3.679205 12 Cl 3.847507 6.895815 4.591883 5.715138 2.239907 13 Cl 5.325042 7.125078 6.304803 4.005389 2.236184 14 Cl 6.060860 7.068785 4.378501 6.020272 2.239792 15 Cl 7.067085 6.058714 6.022688 4.373048 4.087367 16 Cl 7.125740 5.330393 4.006595 6.304408 4.838650 17 Cl 6.896935 3.846974 5.711888 4.596788 5.758989 11 12 13 14 15 11 P 0.000000 12 Cl 5.757579 0.000000 13 Cl 4.842307 3.413218 0.000000 14 Cl 4.086147 3.403632 3.433156 0.000000 15 Cl 2.239825 6.311302 4.237032 4.073665 0.000000 16 Cl 2.236184 6.632761 6.304746 4.231372 3.433314 17 Cl 2.239874 7.803526 6.639535 6.309906 3.403741 16 17 16 Cl 0.000000 17 Cl 3.413048 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000043 1.042040 -0.000090 2 6 0 1.383630 2.500247 0.077686 3 6 0 -1.383148 2.500779 -0.077794 4 6 0 -0.097754 1.071664 2.055117 5 6 0 0.097577 1.071564 -2.055298 6 8 0 2.159607 3.381906 0.130049 7 8 0 -2.158805 3.382722 -0.130094 8 8 0 0.151510 1.130756 -3.225685 9 8 0 -0.151746 1.130889 3.225496 10 15 0 1.839222 -0.668565 0.028707 11 15 0 -1.839534 -0.668301 -0.028775 12 17 0 3.834746 0.023404 -0.717112 13 17 0 2.476536 -1.611034 1.953832 14 17 0 1.606692 -2.494330 -1.247687 15 17 0 -1.608693 -2.490182 1.253519 16 17 0 -2.472194 -1.616629 -1.952556 17 17 0 -3.837082 0.024747 0.710499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316340 0.1748451 0.1495785 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 996.6230321976 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= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071938 A.U. after 10 cycles Convg = 0.4431D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000016538 -0.000001467 0.000009774 2 6 0.000007331 -0.000001392 -0.000000455 3 6 -0.000000474 -0.000000967 0.000003202 4 6 -0.000000882 0.000016974 0.000000473 5 6 -0.000003530 -0.000018077 0.000005463 6 8 -0.000002962 -0.000000706 -0.000002603 7 8 -0.000002556 0.000000840 -0.000001637 8 8 0.000001244 0.000016713 -0.000002949 9 8 0.000000172 -0.000015934 0.000000078 10 15 -0.000005241 -0.000005388 0.000000658 11 15 -0.000008267 0.000010673 -0.000005919 12 17 -0.000003125 -0.000000164 -0.000002561 13 17 -0.000000794 0.000001505 0.000000298 14 17 0.000000160 -0.000002056 0.000000317 15 17 0.000003066 -0.000000908 -0.000004577 16 17 0.000000415 -0.000002477 0.000000622 17 17 -0.000001095 0.000002833 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018077 RMS 0.000006280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017113 RMS 0.000005082 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -1.75D-08 DEPred=-1.07D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.12D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00077 0.00167 0.04097 0.04156 0.04412 Eigenvalues --- 0.04420 0.04438 0.04649 0.05239 0.05496 Eigenvalues --- 0.06223 0.06585 0.08188 0.08778 0.09200 Eigenvalues --- 0.09748 0.10190 0.10338 0.10987 0.11366 Eigenvalues --- 0.11454 0.11586 0.11643 0.11706 0.12231 Eigenvalues --- 0.13287 0.13534 0.13750 0.13965 0.15215 Eigenvalues --- 0.15377 0.15675 0.17838 0.19610 0.22644 Eigenvalues --- 0.24439 0.25001 0.25019 0.25081 0.26782 Eigenvalues --- 0.28776 1.07793 1.08602 1.08694 1.11614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.00779611D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.14228 -0.94671 -0.25372 0.01768 0.04047 Iteration 1 RMS(Cart)= 0.00087945 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80157 0.00000 -0.00006 0.00001 -0.00005 3.80152 R2 3.80156 0.00000 -0.00006 0.00001 -0.00005 3.80152 R3 3.88857 0.00000 0.00005 -0.00003 0.00002 3.88859 R4 3.88856 0.00000 0.00005 -0.00002 0.00002 3.88858 R5 4.74690 0.00001 0.00016 0.00003 0.00018 4.74708 R6 4.74687 0.00001 0.00017 0.00003 0.00020 4.74707 R7 2.22170 0.00000 -0.00001 0.00001 0.00000 2.22170 R8 2.22170 0.00000 -0.00001 0.00001 0.00000 2.22169 R9 2.21687 -0.00002 -0.00002 0.00000 -0.00002 2.21686 R10 2.21688 -0.00002 -0.00002 0.00000 -0.00002 2.21686 R11 4.23281 0.00000 -0.00008 0.00002 -0.00006 4.23275 R12 4.22578 0.00000 -0.00001 0.00002 0.00001 4.22578 R13 4.23259 0.00000 0.00001 0.00001 0.00002 4.23262 R14 4.23266 0.00000 -0.00001 0.00000 -0.00001 4.23265 R15 4.22577 0.00000 -0.00001 0.00002 0.00001 4.22578 R16 4.23275 0.00000 -0.00006 0.00003 -0.00003 4.23272 A1 1.51954 0.00000 -0.00002 0.00000 -0.00002 1.51952 A2 1.55441 0.00000 0.00001 0.00002 0.00003 1.55443 A3 1.56638 0.00000 -0.00001 -0.00002 -0.00003 1.56635 A4 1.56035 0.00001 0.00007 0.00003 0.00010 1.56045 A5 1.56629 0.00000 0.00001 0.00001 0.00002 1.56631 A6 1.55443 0.00000 0.00001 0.00001 0.00001 1.55444 A7 1.56061 0.00000 -0.00001 -0.00002 -0.00002 1.56058 A8 1.60392 0.00000 -0.00008 0.00000 -0.00008 1.60385 A9 1.55723 0.00000 0.00007 0.00001 0.00007 1.55731 A10 1.55728 0.00000 0.00005 -0.00001 0.00005 1.55733 A11 1.60391 0.00000 -0.00007 0.00000 -0.00007 1.60384 A12 1.64351 -0.00001 -0.00004 -0.00001 -0.00005 1.64346 A13 2.02431 0.00001 0.00012 0.00005 0.00017 2.02448 A14 2.10083 0.00000 -0.00004 -0.00002 -0.00006 2.10077 A15 2.06299 0.00000 -0.00014 0.00000 -0.00014 2.06285 A16 1.73447 0.00000 0.00003 -0.00002 0.00001 1.73448 A17 1.72598 -0.00001 0.00003 -0.00002 0.00001 1.72599 A18 1.74836 0.00000 0.00003 0.00000 0.00002 1.74838 A19 2.06216 0.00002 0.00009 0.00017 0.00026 2.06242 A20 2.10106 -0.00001 -0.00010 -0.00007 -0.00017 2.10088 A21 2.02487 0.00000 -0.00004 -0.00006 -0.00010 2.02477 A22 1.74845 0.00000 0.00000 -0.00002 -0.00002 1.74843 A23 1.72606 -0.00001 0.00001 -0.00003 -0.00003 1.72603 A24 1.73437 0.00000 0.00006 0.00000 0.00006 1.73443 A25 3.17892 -0.00001 -0.00006 0.00001 -0.00004 3.17887 A26 3.17890 0.00000 0.00004 -0.00004 0.00000 3.17890 A27 3.16695 0.00000 -0.00004 0.00011 0.00007 3.16702 A28 3.16483 0.00000 0.00004 -0.00011 -0.00007 3.16476 A29 3.14990 0.00000 -0.00001 -0.00001 -0.00002 3.14988 A30 3.14988 0.00000 0.00000 -0.00003 -0.00003 3.14985 A31 3.17500 0.00000 -0.00002 0.00002 0.00000 3.17501 A32 3.10481 0.00000 0.00000 0.00000 0.00000 3.10481 D1 -0.42406 0.00000 0.00066 0.00032 0.00098 -0.42308 D2 1.66537 0.00000 0.00078 0.00032 0.00110 1.66647 D3 -2.46885 0.00000 0.00064 0.00030 0.00093 -2.46792 D4 -1.97811 0.00000 0.00065 0.00030 0.00095 -1.97716 D5 0.11132 0.00000 0.00077 0.00031 0.00107 0.11239 D6 2.26028 0.00000 0.00062 0.00028 0.00090 2.26119 D7 1.14246 0.00000 0.00065 0.00030 0.00095 1.14341 D8 -3.05130 0.00000 0.00077 0.00030 0.00107 -3.05022 D9 -0.90233 0.00000 0.00063 0.00027 0.00090 -0.90143 D10 2.74547 0.00000 0.00059 0.00030 0.00088 2.74636 D11 -1.44828 0.00000 0.00070 0.00030 0.00100 -1.44728 D12 0.70068 0.00000 0.00056 0.00027 0.00084 0.70152 D13 -2.46531 0.00000 -0.00032 -0.00040 -0.00072 -2.46603 D14 1.66940 0.00000 -0.00031 -0.00047 -0.00078 1.66862 D15 -0.42062 0.00000 -0.00026 -0.00036 -0.00062 -0.42124 D16 -0.89889 0.00000 -0.00030 -0.00039 -0.00070 -0.89958 D17 -3.04736 0.00000 -0.00029 -0.00047 -0.00076 -3.04812 D18 1.14581 0.00000 -0.00025 -0.00035 -0.00060 1.14521 D19 2.26379 0.00000 -0.00033 -0.00040 -0.00073 2.26306 D20 0.11532 0.00000 -0.00032 -0.00048 -0.00080 0.11452 D21 -1.97470 0.00000 -0.00027 -0.00036 -0.00063 -1.97533 D22 0.70414 0.00000 -0.00037 -0.00040 -0.00077 0.70337 D23 -1.44433 0.00000 -0.00036 -0.00047 -0.00084 -1.44517 D24 2.74883 0.00000 -0.00032 -0.00035 -0.00067 2.74816 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003439 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-1.248300D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012495 -0.000836 -0.013486 2 6 0 -0.018095 0.016509 1.998111 3 6 0 1.996126 -0.021559 0.095400 4 6 0 0.017114 2.056639 0.002524 5 6 0 -0.001484 -2.058380 0.013435 6 8 0 0.022328 0.034878 3.172943 7 8 0 3.166718 -0.041943 0.202630 8 8 0 0.035104 -3.230062 0.058351 9 8 0 0.061861 3.228174 0.043645 10 15 0 -2.524028 -0.047860 0.005916 11 15 0 0.149596 0.050228 -2.519774 12 17 0 -3.476112 -0.876466 1.856320 13 17 0 -3.691681 1.849551 -0.186317 14 17 0 -3.570504 -1.312564 -1.517939 15 17 0 -1.308419 1.322357 -3.647901 16 17 0 0.016897 -1.844381 -3.700192 17 17 0 2.053644 0.873761 -3.364385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011679 0.000000 3 C 2.011676 2.771072 0.000000 4 C 2.057751 2.854074 2.871241 0.000000 5 C 2.057750 2.871303 2.854085 4.115076 0.000000 6 O 3.186820 1.175671 3.656547 3.760200 3.790091 7 O 3.186815 3.656528 1.175670 3.789999 3.760229 8 O 3.230375 3.782290 3.760514 5.287026 1.173113 9 O 3.230372 3.760468 3.782172 1.173110 5.287021 10 P 2.512049 3.201981 4.521116 3.299445 3.225752 11 P 2.512042 4.521121 3.202180 3.225713 3.299424 12 Cl 4.032313 3.574268 5.811806 4.923647 4.106846 13 Cl 4.121919 4.650484 5.994294 3.719370 5.378604 14 Cl 4.079638 5.171910 5.937754 5.151150 3.954650 15 Cl 4.079122 5.936971 5.170922 3.952444 5.151975 16 Cl 4.122053 5.994563 4.652585 5.378482 3.719833 17 Cl 4.032663 5.812344 3.574215 4.108860 4.922466 6 7 8 9 10 6 O 0.000000 7 O 4.326182 0.000000 8 O 4.512281 4.471233 0.000000 9 O 4.471153 4.512104 6.458308 0.000000 10 P 4.064583 5.694148 4.083909 4.173805 0.000000 11 P 5.694160 4.064849 4.173743 4.083890 3.679266 12 Cl 3.847483 6.896253 4.593555 5.714116 2.239877 13 Cl 5.326493 7.125073 6.304860 4.005317 2.236188 14 Cl 6.060398 7.068593 4.377431 6.020874 2.239804 15 Cl 7.067702 6.059271 6.022116 4.374623 4.087246 16 Cl 7.125422 5.329369 4.005882 6.304693 4.839321 17 Cl 6.896856 3.847212 5.712354 4.596208 5.758767 11 12 13 14 15 11 P 0.000000 12 Cl 5.758013 0.000000 13 Cl 4.841280 3.413211 0.000000 14 Cl 4.086566 3.403633 3.433201 0.000000 15 Cl 2.239820 6.311115 4.235615 4.073889 0.000000 16 Cl 2.236189 6.634214 6.304443 4.232553 3.433282 17 Cl 2.239861 7.803670 6.637850 6.310343 3.403688 16 17 16 Cl 0.000000 17 Cl 3.413123 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000020 1.042125 -0.000058 2 6 0 1.383495 2.500455 0.077471 3 6 0 -1.383235 2.500736 -0.077595 4 6 0 -0.097442 1.071730 2.055173 5 6 0 0.097359 1.071622 -2.055290 6 8 0 2.159429 3.382161 0.129673 7 8 0 -2.158967 3.382619 -0.129776 8 8 0 0.151092 1.130745 -3.225679 9 8 0 -0.151208 1.131003 3.225550 10 15 0 1.839326 -0.668538 0.028665 11 15 0 -1.839493 -0.668395 -0.028681 12 17 0 3.835377 0.023590 -0.715502 13 17 0 2.475321 -1.612349 1.953572 14 17 0 1.607230 -2.493427 -1.249082 15 17 0 -1.608336 -2.491182 1.252259 16 17 0 -2.472994 -1.615375 -1.952855 17 17 0 -3.836625 0.024348 0.711958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316246 0.1748447 0.1495754 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 996.6160634725 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= 12227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85558238. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.577071955 A.U. after 10 cycles Convg = 0.7875D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000000377 -0.000002809 -0.000005158 2 6 0.000000439 -0.000000132 -0.000005154 3 6 -0.000005350 0.000001406 0.000001028 4 6 0.000002182 -0.000006372 0.000003096 5 6 -0.000002586 0.000005674 0.000000553 6 8 -0.000000469 -0.000000751 0.000005087 7 8 0.000005553 -0.000000074 -0.000001102 8 8 0.000000886 -0.000002976 0.000001297 9 8 0.000000262 0.000003929 -0.000001752 10 15 0.000007352 -0.000004719 -0.000003288 11 15 -0.000008506 0.000007205 0.000006711 12 17 -0.000003354 -0.000001053 0.000000786 13 17 -0.000002076 0.000000044 0.000001121 14 17 0.000000807 -0.000000544 0.000001171 15 17 0.000002251 -0.000000772 -0.000001594 16 17 0.000001450 -0.000000367 -0.000001227 17 17 0.000001537 0.000002309 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008506 RMS 0.000003358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007622 RMS 0.000003006 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.72D-08 DEPred=-1.25D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.22D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00060 0.00157 0.04062 0.04219 0.04395 Eigenvalues --- 0.04417 0.04439 0.04910 0.05284 0.05485 Eigenvalues --- 0.06208 0.06380 0.08161 0.09199 0.09583 Eigenvalues --- 0.09889 0.10187 0.10401 0.10807 0.11362 Eigenvalues --- 0.11464 0.11587 0.11642 0.11736 0.12247 Eigenvalues --- 0.13300 0.13749 0.13874 0.14011 0.15267 Eigenvalues --- 0.15563 0.15609 0.17965 0.19281 0.21143 Eigenvalues --- 0.24281 0.25001 0.25018 0.25067 0.26505 Eigenvalues --- 0.28899 1.07791 1.08084 1.08693 1.17272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.42776563D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14903 -0.00921 -0.13031 -0.04945 0.03995 Iteration 1 RMS(Cart)= 0.00040244 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80152 0.00000 -0.00002 0.00000 -0.00002 3.80151 R2 3.80152 0.00000 -0.00002 0.00000 -0.00001 3.80150 R3 3.88859 0.00000 0.00001 -0.00002 0.00000 3.88858 R4 3.88858 0.00000 0.00001 -0.00002 -0.00001 3.88858 R5 4.74708 0.00000 0.00005 -0.00003 0.00003 4.74711 R6 4.74707 0.00000 0.00006 -0.00003 0.00003 4.74711 R7 2.22170 0.00001 0.00000 0.00000 0.00000 2.22170 R8 2.22169 0.00001 0.00000 0.00000 0.00000 2.22170 R9 2.21686 0.00000 -0.00001 0.00000 0.00000 2.21686 R10 2.21686 0.00000 -0.00001 0.00000 0.00000 2.21686 R11 4.23275 0.00000 -0.00002 0.00002 0.00000 4.23275 R12 4.22578 0.00000 0.00000 0.00001 0.00001 4.22580 R13 4.23262 0.00000 0.00000 0.00000 0.00000 4.23262 R14 4.23265 0.00000 0.00000 -0.00001 -0.00001 4.23263 R15 4.22578 0.00000 0.00000 0.00001 0.00001 4.22580 R16 4.23272 0.00000 -0.00001 0.00003 0.00001 4.23274 A1 1.51952 0.00000 0.00000 0.00001 0.00001 1.51952 A2 1.55443 0.00000 0.00000 0.00000 0.00000 1.55444 A3 1.56635 0.00000 0.00000 -0.00001 -0.00002 1.56633 A4 1.56045 0.00000 0.00002 0.00002 0.00004 1.56049 A5 1.56631 0.00000 0.00001 -0.00001 -0.00001 1.56630 A6 1.55444 0.00000 0.00000 0.00000 0.00000 1.55445 A7 1.56058 0.00000 0.00000 -0.00002 -0.00002 1.56057 A8 1.60385 0.00001 -0.00001 0.00002 0.00001 1.60386 A9 1.55731 0.00000 0.00001 -0.00001 0.00000 1.55731 A10 1.55733 0.00000 0.00000 -0.00001 -0.00001 1.55732 A11 1.60384 0.00001 -0.00001 0.00002 0.00001 1.60385 A12 1.64346 -0.00001 -0.00002 -0.00001 -0.00003 1.64343 A13 2.02448 0.00001 0.00004 0.00004 0.00007 2.02455 A14 2.10077 0.00000 -0.00001 0.00000 -0.00001 2.10075 A15 2.06285 0.00000 -0.00003 -0.00002 -0.00005 2.06280 A16 1.73448 -0.00001 0.00001 -0.00002 -0.00001 1.73447 A17 1.72599 0.00000 0.00000 -0.00001 -0.00001 1.72598 A18 1.74838 0.00000 0.00001 0.00000 0.00001 1.74839 A19 2.06242 0.00001 0.00005 0.00009 0.00014 2.06256 A20 2.10088 0.00000 -0.00004 -0.00003 -0.00007 2.10082 A21 2.02477 0.00000 -0.00002 -0.00003 -0.00005 2.02473 A22 1.74843 0.00000 0.00000 -0.00001 -0.00001 1.74842 A23 1.72603 0.00000 -0.00001 -0.00002 -0.00003 1.72600 A24 1.73443 0.00000 0.00002 -0.00001 0.00001 1.73444 A25 3.17887 0.00000 -0.00001 -0.00002 -0.00003 3.17885 A26 3.17890 0.00000 -0.00001 -0.00001 -0.00002 3.17888 A27 3.16702 -0.00001 0.00000 -0.00010 -0.00010 3.16692 A28 3.16476 0.00000 0.00000 0.00010 0.00010 3.16486 A29 3.14988 0.00000 0.00000 -0.00001 -0.00001 3.14987 A30 3.14985 0.00000 0.00000 0.00002 0.00002 3.14987 A31 3.17501 0.00000 0.00002 -0.00003 -0.00001 3.17500 A32 3.10481 0.00000 -0.00002 0.00003 0.00001 3.10482 D1 -0.42308 0.00000 0.00019 0.00020 0.00039 -0.42269 D2 1.66647 0.00000 0.00022 0.00021 0.00043 1.66690 D3 -2.46792 0.00000 0.00018 0.00020 0.00038 -2.46754 D4 -1.97716 0.00000 0.00018 0.00020 0.00039 -1.97677 D5 0.11239 0.00000 0.00021 0.00021 0.00043 0.11282 D6 2.26119 0.00000 0.00018 0.00020 0.00038 2.26156 D7 1.14341 0.00000 0.00019 0.00019 0.00037 1.14378 D8 -3.05022 0.00000 0.00022 0.00020 0.00041 -3.04981 D9 -0.90143 0.00000 0.00018 0.00018 0.00036 -0.90107 D10 2.74636 0.00000 0.00018 0.00021 0.00039 2.74674 D11 -1.44728 0.00000 0.00021 0.00022 0.00043 -1.44685 D12 0.70152 0.00000 0.00017 0.00021 0.00037 0.70189 D13 -2.46603 0.00000 -0.00014 -0.00026 -0.00040 -2.46642 D14 1.66862 0.00000 -0.00015 -0.00030 -0.00045 1.66817 D15 -0.42124 0.00000 -0.00012 -0.00024 -0.00036 -0.42160 D16 -0.89958 0.00000 -0.00013 -0.00027 -0.00040 -0.89998 D17 -3.04812 0.00000 -0.00014 -0.00032 -0.00046 -3.04858 D18 1.14521 0.00000 -0.00012 -0.00025 -0.00037 1.14484 D19 2.26306 0.00000 -0.00015 -0.00025 -0.00040 2.26266 D20 0.11452 0.00000 -0.00016 -0.00030 -0.00046 0.11407 D21 -1.97533 0.00000 -0.00013 -0.00024 -0.00036 -1.97570 D22 0.70337 0.00000 -0.00015 -0.00024 -0.00039 0.70298 D23 -1.44517 0.00000 -0.00016 -0.00029 -0.00045 -1.44562 D24 2.74816 0.00000 -0.00013 -0.00023 -0.00036 2.74780 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-3.354140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0117 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0117 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0578 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0577 -DE/DX = 0.0 ! ! R5 R(1,10) 2.512 -DE/DX = 0.0 ! ! R6 R(1,11) 2.512 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1757 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1757 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1731 -DE/DX = 0.0 ! ! R10 R(5,8) 1.1731 -DE/DX = 0.0 ! ! R11 R(10,12) 2.2399 -DE/DX = 0.0 ! ! R12 R(10,13) 2.2362 -DE/DX = 0.0 ! ! R13 R(10,14) 2.2398 -DE/DX = 0.0 ! ! R14 R(11,15) 2.2398 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2362 -DE/DX = 0.0 ! ! R16 R(11,17) 2.2399 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.0619 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.0625 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.7453 -DE/DX = 0.0 ! ! A4 A(2,1,10) 89.4073 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.7428 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.0631 -DE/DX = 0.0 ! ! A7 A(3,1,11) 89.4147 -DE/DX = 0.0 ! ! A8 A(4,1,10) 91.8936 -DE/DX = 0.0 ! ! A9 A(4,1,11) 89.227 -DE/DX = 0.0 ! ! A10 A(5,1,10) 89.2283 -DE/DX = 0.0 ! ! A11 A(5,1,11) 91.893 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.1633 -DE/DX = 0.0 ! ! A13 A(1,10,12) 115.9941 -DE/DX = 0.0 ! ! A14 A(1,10,13) 120.3651 -DE/DX = 0.0 ! ! A15 A(1,10,14) 118.1926 -DE/DX = 0.0 ! ! A16 A(12,10,13) 99.3785 -DE/DX = 0.0 ! ! A17 A(12,10,14) 98.892 -DE/DX = 0.0 ! ! A18 A(13,10,14) 100.1751 -DE/DX = 0.0 ! ! A19 A(1,11,15) 118.1679 -DE/DX = 0.0 ! ! A20 A(1,11,16) 120.3718 -DE/DX = 0.0 ! ! A21 A(1,11,17) 116.011 -DE/DX = 0.0 ! ! A22 A(15,11,16) 100.1778 -DE/DX = 0.0 ! ! A23 A(15,11,17) 98.8942 -DE/DX = 0.0 ! ! A24 A(16,11,17) 99.3755 -DE/DX = 0.0 ! ! A25 L(1,2,6,10,-1) 182.1361 -DE/DX = 0.0 ! ! A26 L(1,3,7,11,-1) 182.1375 -DE/DX = 0.0 ! ! A27 L(1,4,9,11,-1) 181.4571 -DE/DX = 0.0 ! ! A28 L(1,5,8,11,-1) 181.3273 -DE/DX = 0.0 ! ! A29 L(1,2,6,10,-2) 180.475 -DE/DX = 0.0 ! ! A30 L(1,3,7,11,-2) 180.4732 -DE/DX = 0.0 ! ! A31 L(1,4,9,11,-2) 181.9145 -DE/DX = 0.0 ! ! A32 L(1,5,8,11,-2) 177.8927 -DE/DX = 0.0 ! ! D1 D(2,1,10,12) -24.2405 -DE/DX = 0.0 ! ! D2 D(2,1,10,13) 95.4818 -DE/DX = 0.0 ! ! D3 D(2,1,10,14) -141.4013 -DE/DX = 0.0 ! ! D4 D(4,1,10,12) -113.2829 -DE/DX = 0.0 ! ! D5 D(4,1,10,13) 6.4395 -DE/DX = 0.0 ! ! D6 D(4,1,10,14) 129.5564 -DE/DX = 0.0 ! ! D7 D(5,1,10,12) 65.5127 -DE/DX = 0.0 ! ! D8 D(5,1,10,13) -174.765 -DE/DX = 0.0 ! ! D9 D(5,1,10,14) -51.648 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) 157.3547 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) -82.923 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) 40.1939 -DE/DX = 0.0 ! ! D13 D(3,1,11,15) -141.2929 -DE/DX = 0.0 ! ! D14 D(3,1,11,16) 95.605 -DE/DX = 0.0 ! ! D15 D(3,1,11,17) -24.1351 -DE/DX = 0.0 ! ! D16 D(4,1,11,15) -51.5422 -DE/DX = 0.0 ! ! D17 D(4,1,11,16) -174.6443 -DE/DX = 0.0 ! ! D18 D(4,1,11,17) 65.6156 -DE/DX = 0.0 ! ! D19 D(5,1,11,15) 129.6639 -DE/DX = 0.0 ! ! D20 D(5,1,11,16) 6.5617 -DE/DX = 0.0 ! ! D21 D(5,1,11,17) -113.1783 -DE/DX = 0.0 ! ! D22 D(10,1,11,15) 40.3002 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) -82.8019 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) 157.4581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.012495 -0.000836 -0.013486 2 6 0 -0.018095 0.016509 1.998111 3 6 0 1.996126 -0.021559 0.095400 4 6 0 0.017114 2.056639 0.002524 5 6 0 -0.001484 -2.058380 0.013435 6 8 0 0.022328 0.034878 3.172943 7 8 0 3.166718 -0.041943 0.202630 8 8 0 0.035104 -3.230062 0.058351 9 8 0 0.061861 3.228174 0.043645 10 15 0 -2.524028 -0.047860 0.005916 11 15 0 0.149596 0.050228 -2.519774 12 17 0 -3.476112 -0.876466 1.856320 13 17 0 -3.691681 1.849551 -0.186317 14 17 0 -3.570504 -1.312564 -1.517939 15 17 0 -1.308419 1.322357 -3.647901 16 17 0 0.016897 -1.844381 -3.700192 17 17 0 2.053644 0.873761 -3.364385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011679 0.000000 3 C 2.011676 2.771072 0.000000 4 C 2.057751 2.854074 2.871241 0.000000 5 C 2.057750 2.871303 2.854085 4.115076 0.000000 6 O 3.186820 1.175671 3.656547 3.760200 3.790091 7 O 3.186815 3.656528 1.175670 3.789999 3.760229 8 O 3.230375 3.782290 3.760514 5.287026 1.173113 9 O 3.230372 3.760468 3.782172 1.173110 5.287021 10 P 2.512049 3.201981 4.521116 3.299445 3.225752 11 P 2.512042 4.521121 3.202180 3.225713 3.299424 12 Cl 4.032313 3.574268 5.811806 4.923647 4.106846 13 Cl 4.121919 4.650484 5.994294 3.719370 5.378604 14 Cl 4.079638 5.171910 5.937754 5.151150 3.954650 15 Cl 4.079122 5.936971 5.170922 3.952444 5.151975 16 Cl 4.122053 5.994563 4.652585 5.378482 3.719833 17 Cl 4.032663 5.812344 3.574215 4.108860 4.922466 6 7 8 9 10 6 O 0.000000 7 O 4.326182 0.000000 8 O 4.512281 4.471233 0.000000 9 O 4.471153 4.512104 6.458308 0.000000 10 P 4.064583 5.694148 4.083909 4.173805 0.000000 11 P 5.694160 4.064849 4.173743 4.083890 3.679266 12 Cl 3.847483 6.896253 4.593555 5.714116 2.239877 13 Cl 5.326493 7.125073 6.304860 4.005317 2.236188 14 Cl 6.060398 7.068593 4.377431 6.020874 2.239804 15 Cl 7.067702 6.059271 6.022116 4.374623 4.087246 16 Cl 7.125422 5.329369 4.005882 6.304693 4.839321 17 Cl 6.896856 3.847212 5.712354 4.596208 5.758767 11 12 13 14 15 11 P 0.000000 12 Cl 5.758013 0.000000 13 Cl 4.841280 3.413211 0.000000 14 Cl 4.086566 3.403633 3.433201 0.000000 15 Cl 2.239820 6.311115 4.235615 4.073889 0.000000 16 Cl 2.236189 6.634214 6.304443 4.232553 3.433282 17 Cl 2.239861 7.803670 6.637850 6.310343 3.403688 16 17 16 Cl 0.000000 17 Cl 3.413123 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000020 1.042125 -0.000058 2 6 0 1.383495 2.500455 0.077471 3 6 0 -1.383235 2.500736 -0.077595 4 6 0 -0.097442 1.071730 2.055173 5 6 0 0.097359 1.071622 -2.055290 6 8 0 2.159429 3.382161 0.129673 7 8 0 -2.158967 3.382619 -0.129776 8 8 0 0.151092 1.130745 -3.225679 9 8 0 -0.151208 1.131003 3.225550 10 15 0 1.839326 -0.668538 0.028665 11 15 0 -1.839493 -0.668395 -0.028681 12 17 0 3.835377 0.023590 -0.715502 13 17 0 2.475321 -1.612349 1.953572 14 17 0 1.607230 -2.493427 -1.249082 15 17 0 -1.608336 -2.491182 1.252259 16 17 0 -2.472994 -1.615375 -1.952855 17 17 0 -3.836625 0.024348 0.711958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316246 0.1748447 0.1495754 ********************************************************************** 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 -- -19.28270 -19.28270 -19.27747 -19.27747 -10.37013 Alpha occ. eigenvalues -- -10.37013 -10.36915 -10.36915 -2.52823 -1.55592 Alpha occ. eigenvalues -- -1.55554 -1.55323 -1.20004 -1.19933 -1.19425 Alpha occ. eigenvalues -- -1.19366 -0.90609 -0.90424 -0.85186 -0.85163 Alpha occ. eigenvalues -- -0.85119 -0.85036 -0.67656 -0.66747 -0.62026 Alpha occ. eigenvalues -- -0.60259 -0.59875 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50987 -0.50941 -0.50317 -0.50112 -0.49654 Alpha occ. eigenvalues -- -0.49414 -0.49193 -0.48893 -0.48684 -0.47135 Alpha occ. eigenvalues -- -0.47045 -0.46488 -0.46215 -0.44286 -0.43837 Alpha occ. eigenvalues -- -0.43803 -0.37982 -0.37949 -0.37612 -0.37533 Alpha occ. eigenvalues -- -0.36163 -0.36011 -0.35820 -0.35707 -0.35562 Alpha occ. eigenvalues -- -0.35403 -0.35303 -0.35126 -0.29474 -0.29375 Alpha occ. eigenvalues -- -0.29329 Alpha virt. eigenvalues -- -0.17448 -0.17294 -0.13717 -0.13172 -0.12984 Alpha virt. eigenvalues -- -0.12587 -0.09879 -0.09818 -0.06681 -0.06491 Alpha virt. eigenvalues -- -0.05928 -0.04774 -0.03321 -0.03177 -0.00786 Alpha virt. eigenvalues -- 0.00264 0.01556 0.01886 0.02847 0.05631 Alpha virt. eigenvalues -- 0.17513 0.20348 0.21440 0.21962 0.24193 Alpha virt. eigenvalues -- 0.24424 0.27065 0.28818 0.29064 0.30728 Alpha virt. eigenvalues -- 0.32210 0.32900 0.35757 0.36741 0.39016 Alpha virt. eigenvalues -- 0.42540 0.42701 0.45912 0.47470 0.47538 Alpha virt. eigenvalues -- 0.47955 0.49207 0.51455 0.52552 0.52707 Alpha virt. eigenvalues -- 0.56707 0.57113 0.57417 0.62460 0.62881 Alpha virt. eigenvalues -- 0.63731 0.63920 0.64765 0.65390 0.65604 Alpha virt. eigenvalues -- 0.66646 0.67118 0.67697 0.68676 0.69284 Alpha virt. eigenvalues -- 0.70516 0.71565 0.71663 0.72332 0.72473 Alpha virt. eigenvalues -- 0.73334 0.75738 0.76856 0.77032 0.78512 Alpha virt. eigenvalues -- 0.79533 0.79791 0.79951 0.82039 0.82680 Alpha virt. eigenvalues -- 0.83239 0.86248 0.89190 0.89951 0.91645 Alpha virt. eigenvalues -- 0.93952 1.19155 1.19829 1.23418 1.63285 Alpha virt. eigenvalues -- 1.74867 1.76748 1.77347 5.93361 6.26400 Alpha virt. eigenvalues -- 6.32628 6.39280 6.84737 7.80022 12.49301 Alpha virt. eigenvalues -- 15.33204 17.56846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.167359 -0.017931 -0.018009 -0.033396 -0.033358 0.007013 2 C -0.017931 5.433617 -0.018611 -0.010900 -0.010010 0.585597 3 C -0.018009 -0.018611 5.433716 -0.010024 -0.010903 -0.000444 4 C -0.033396 -0.010900 -0.010024 5.385395 -0.009485 -0.000422 5 C -0.033358 -0.010010 -0.010903 -0.009485 5.385347 -0.000032 6 O 0.007013 0.585597 -0.000444 -0.000422 -0.000032 7.494520 7 O 0.007011 -0.000444 0.585604 -0.000032 -0.000423 0.000067 8 O 0.009025 0.000009 -0.000203 0.000014 0.593910 0.000035 9 O 0.009022 -0.000203 0.000008 0.593919 0.000014 0.000048 10 P -0.015744 0.001697 -0.007430 0.009826 0.007018 -0.001250 11 P -0.015799 -0.007431 0.001718 0.007020 0.009829 0.000025 12 Cl -0.042582 -0.000305 0.000173 -0.000227 -0.001108 0.000047 13 Cl -0.041247 0.000246 0.000114 -0.000950 -0.000043 0.000003 14 Cl -0.044324 0.000087 0.000127 -0.000044 -0.000862 0.000000 15 Cl -0.044334 0.000128 0.000088 -0.000867 -0.000044 0.000000 16 Cl -0.041238 0.000114 0.000246 -0.000043 -0.000947 0.000000 17 Cl -0.042561 0.000172 -0.000304 -0.001105 -0.000228 0.000000 7 8 9 10 11 12 1 Mo 0.007011 0.009025 0.009022 -0.015744 -0.015799 -0.042582 2 C -0.000444 0.000009 -0.000203 0.001697 -0.007431 -0.000305 3 C 0.585604 -0.000203 0.000008 -0.007430 0.001718 0.000173 4 C -0.000032 0.000014 0.593919 0.009826 0.007020 -0.000227 5 C -0.000423 0.593910 0.000014 0.007018 0.009829 -0.001108 6 O 0.000067 0.000035 0.000048 -0.001250 0.000025 0.000047 7 O 7.494510 0.000048 0.000035 0.000025 -0.001250 0.000000 8 O 0.000048 7.482007 0.000000 -0.001124 -0.001106 0.000069 9 O 0.000035 0.000000 7.481987 -0.001105 -0.001124 0.000001 10 P 0.000025 -0.001124 -0.001105 4.220365 0.001823 0.156381 11 P -0.001250 -0.001106 -0.001124 0.001823 4.220414 0.000061 12 Cl 0.000000 0.000069 0.000001 0.156381 0.000061 7.077931 13 Cl 0.000000 0.000000 0.000161 0.159409 -0.000307 -0.034004 14 Cl 0.000000 0.000094 0.000000 0.155002 -0.001863 -0.034085 15 Cl 0.000000 0.000000 0.000095 -0.001859 0.154985 0.000000 16 Cl 0.000003 0.000161 0.000000 -0.000311 0.159405 0.000000 17 Cl 0.000047 0.000001 0.000068 0.000061 0.156400 0.000000 13 14 15 16 17 1 Mo -0.041247 -0.044324 -0.044334 -0.041238 -0.042561 2 C 0.000246 0.000087 0.000128 0.000114 0.000172 3 C 0.000114 0.000127 0.000088 0.000246 -0.000304 4 C -0.000950 -0.000044 -0.000867 -0.000043 -0.001105 5 C -0.000043 -0.000862 -0.000044 -0.000947 -0.000228 6 O 0.000003 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000003 0.000047 8 O 0.000000 0.000094 0.000000 0.000161 0.000001 9 O 0.000161 0.000000 0.000095 0.000000 0.000068 10 P 0.159409 0.155002 -0.001859 -0.000311 0.000061 11 P -0.000307 -0.001863 0.154985 0.159405 0.156400 12 Cl -0.034004 -0.034085 0.000000 0.000000 0.000000 13 Cl 7.063969 -0.032107 0.000036 0.000000 0.000000 14 Cl -0.032107 7.080452 -0.000046 0.000036 0.000000 15 Cl 0.000036 -0.000046 7.080494 -0.032099 -0.034080 16 Cl 0.000000 0.000036 -0.032099 7.063958 -0.034014 17 Cl 0.000000 0.000000 -0.034080 -0.034014 7.077863 Mulliken atomic charges: 1 1 Mo 0.191092 2 C 0.044168 3 C 0.044134 4 C 0.071323 5 C 0.071326 6 O -0.085207 7 O -0.085202 8 O -0.082940 9 O -0.082926 10 P 0.317215 11 P 0.317201 12 Cl -0.122352 13 Cl -0.115280 14 Cl -0.122468 15 Cl -0.122495 16 Cl -0.115271 17 Cl -0.122320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.191092 2 C 0.044168 3 C 0.044134 4 C 0.071323 5 C 0.071326 6 O -0.085207 7 O -0.085202 8 O -0.082940 9 O -0.082926 10 P 0.317215 11 P 0.317201 12 Cl -0.122352 13 Cl -0.115280 14 Cl -0.122468 15 Cl -0.122495 16 Cl -0.115271 17 Cl -0.122320 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4657.2761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 1.3102 Z= -0.0003 Tot= 1.3102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0806 YY= -173.3863 ZZ= -173.1411 XY= -0.0005 XZ= 0.5388 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5446 YY= 1.1497 ZZ= 1.3949 XY= -0.0005 XZ= 0.5388 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0090 YYY= 4.3805 ZZZ= -0.0027 XYY= 0.0029 XXY= -0.5725 XXZ= 0.0024 XZZ= -0.0030 YZZ= 4.9573 YYZ= -0.0008 XYZ= -0.2300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.3594 YYYY= -3090.8352 ZZZZ= -2111.4470 XXXY= -0.0142 XXXZ= -1.1812 YYYX= 0.0225 YYYZ= 0.0148 ZZZX= 9.2946 ZZZY= -0.0049 XXYY= -1340.8019 XXZZ= -1087.1730 YYZZ= -815.2627 XXYZ= 0.0020 YYXZ= -1.9451 ZZXY= -0.0044 N-N= 9.966160634725D+02 E-N=-3.396142476094D+03 KE= 5.115410024636D+02 B after Tr= -1.389567 -0.000279 -1.471201 Rot= 0.274314 0.248141 0.651023 0.662832 Ang= 148.16 deg. Final structure in terms of initial Z-matrix: Mo C,1,B1 C,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 C,1,B4,3,A3,2,D2,0 O,2,B5,1,A4,3,D3,0 O,3,B6,1,A5,2,D4,0 O,5,B7,1,A6,3,D5,0 O,4,B8,1,A7,3,D6,0 P,1,B9,3,A8,7,D7,0 P,1,B10,3,A9,7,D8,0 Cl,10,B11,1,A10,3,D9,0 Cl,10,B12,1,A11,3,D10,0 Cl,10,B13,1,A12,3,D11,0 Cl,11,B14,1,A13,3,D12,0 Cl,11,B15,1,A14,3,D13,0 Cl,11,B16,1,A15,3,D14,0 Variables: B1=2.01167936 B2=2.01167602 B3=2.05775097 B4=2.05774962 B5=1.17567124 B6=1.17567026 B7=1.17311255 B8=1.17311025 B9=2.51204873 B10=2.51204246 B11=2.23987661 B12=2.23618803 B13=2.23980419 B14=2.2398202 B15=2.23618858 B16=2.23986059 A1=87.06194235 A2=89.74284976 A3=89.06311793 A4=177.83260519 A5=177.83144234 A6=177.93073829 A7=177.92646601 A8=176.08403155 A9=89.41470856 A10=115.9941421 A11=120.36506959 A12=118.19260729 A13=118.16792973 A14=120.3718375 A15=116.0109874 D1=89.07448089 D2=-89.79299586 D3=11.29483331 D4=11.25384914 D5=41.20348318 D6=-45.83142721 D7=-14.3973499 D8=-170.44208574 D9=1.37599297 D10=121.09832742 D11=-115.78475692 D12=-141.29290521 D13=95.6049506 D14=-24.13508355 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\03-Fe b-2011\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conv er=9\\Title Card Required\\0,1\Mo,-0.0124945818,-0.0008364207,-0.01348 61867\C,-0.0180948146,0.0165092311,1.9981105908\C,1.9961255446,-0.0215 594553,0.095399772\C,0.0171140535,2.0566392334,0.0025238533\C,-0.00148 43967,-2.0583804686,0.0134349365\O,0.0223275619,0.0348777013,3.1729431 342\O,3.166718019,-0.0419430625,0.2026300222\O,0.0351041121,-3.2300616 925,0.0583508138\O,0.0618608544,3.2281742951,0.0436452986\P,-2.5240282 016,-0.0478604596,0.0059159715\P,0.149596184,0.0502276317,-2.519773552 2\Cl,-3.4761120187,-0.8764663432,1.8563202277\Cl,-3.6916813496,1.84955 07945,-0.1863171672\Cl,-3.5705044948,-1.3125639046,-1.5179394655\Cl,-1 .3084193913,1.3223567346,-3.6479014925\Cl,0.016896915,-1.8443810687,-3 .7001921742\Cl,2.0536444396,0.8737613424,-3.3643846618\\Version=EM64L- G09RevB.01\State=1-A\HF=-623.577072\RMSD=7.875e-10\RMSF=3.358e-06\Dipo le=0.3541984,-0.0006877,0.3744811\Quadrupole=-0.5760496,0.9980688,-0.4 220192,-0.3795949,1.3516123,0.3593916\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 1 hours 9 minutes 8.1 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 3 16:57:51 2011.