Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47481/Gau-19256.inp -scrdir=/home/scan-user-1/run/47481/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 19257. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 28-Oct-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.211499.cx1b/rwf -------------------------------------- # opt rb3lyp/lanl2dz geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Cis optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.00003 1.04684 -0.00005 C -1.34251 2.46388 0.48287 O -2.09373 3.32679 0.75264 C 1.24655 2.55437 -0.46605 O 1.93863 3.46845 -0.72524 C -0.70883 1.06821 -1.93178 O -1.11408 1.12875 -3.03094 C 0.70654 1.09233 1.93212 O 1.1069 1.16662 3.03224 P 1.78455 -0.60703 -0.64348 P -1.67185 -0.72799 0.62352 Cl 3.91536 0.03103 -0.37767 Cl 1.873 -2.57354 0.42136 Cl 1.89283 -1.31241 -2.7647 Cl -1.63144 -2.68361 -0.46402 Cl -1.73286 -1.46342 2.73641 Cl -3.84002 -0.2281 0.36423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0109 estimate D2E/DX2 ! ! R2 R(1,4) 2.0109 estimate D2E/DX2 ! ! R3 R(1,6) 2.0578 estimate D2E/DX2 ! ! R4 R(1,8) 2.0578 estimate D2E/DX2 ! ! R5 R(1,10) 2.5167 estimate D2E/DX2 ! ! R6 R(1,11) 2.5167 estimate D2E/DX2 ! ! R7 R(2,3) 1.1755 estimate D2E/DX2 ! ! R8 R(4,5) 1.1755 estimate D2E/DX2 ! ! R9 R(6,7) 1.1731 estimate D2E/DX2 ! ! R10 R(8,9) 1.1731 estimate D2E/DX2 ! ! R11 R(10,12) 2.2401 estimate D2E/DX2 ! ! R12 R(10,13) 2.2381 estimate D2E/DX2 ! ! R13 R(10,14) 2.2381 estimate D2E/DX2 ! ! R14 R(11,15) 2.238 estimate D2E/DX2 ! ! R15 R(11,16) 2.2381 estimate D2E/DX2 ! ! R16 R(11,17) 2.2401 estimate D2E/DX2 ! ! A1 A(2,1,4) 86.6299 estimate D2E/DX2 ! ! A2 A(2,1,6) 89.3204 estimate D2E/DX2 ! ! A3 A(2,1,8) 89.3212 estimate D2E/DX2 ! ! A4 A(2,1,11) 89.6527 estimate D2E/DX2 ! ! A5 A(4,1,6) 89.3242 estimate D2E/DX2 ! ! A6 A(4,1,8) 89.3231 estimate D2E/DX2 ! ! A7 A(4,1,10) 89.6486 estimate D2E/DX2 ! ! A8 A(6,1,10) 90.6348 estimate D2E/DX2 ! ! A9 A(6,1,11) 90.6348 estimate D2E/DX2 ! ! A10 A(8,1,10) 90.638 estimate D2E/DX2 ! ! A11 A(8,1,11) 90.632 estimate D2E/DX2 ! ! A12 A(10,1,11) 94.0688 estimate D2E/DX2 ! ! A13 A(1,10,12) 117.1912 estimate D2E/DX2 ! ! A14 A(1,10,13) 118.934 estimate D2E/DX2 ! ! A15 A(1,10,14) 118.9301 estimate D2E/DX2 ! ! A16 A(12,10,13) 98.9879 estimate D2E/DX2 ! ! A17 A(12,10,14) 98.9872 estimate D2E/DX2 ! ! A18 A(13,10,14) 99.9102 estimate D2E/DX2 ! ! A19 A(1,11,15) 118.9354 estimate D2E/DX2 ! ! A20 A(1,11,16) 118.9309 estimate D2E/DX2 ! ! A21 A(1,11,17) 117.1886 estimate D2E/DX2 ! ! A22 A(15,11,16) 99.9107 estimate D2E/DX2 ! ! A23 A(15,11,17) 98.9878 estimate D2E/DX2 ! ! A24 A(16,11,17) 98.9873 estimate D2E/DX2 ! ! A25 L(1,2,3,11,-1) 182.4266 estimate D2E/DX2 ! ! A26 L(1,4,5,10,-1) 182.4811 estimate D2E/DX2 ! ! A27 L(1,6,7,11,-1) 181.5816 estimate D2E/DX2 ! ! A28 L(1,8,9,11,-1) 181.5821 estimate D2E/DX2 ! ! A29 L(1,2,3,11,-2) 180.0006 estimate D2E/DX2 ! ! A30 L(1,4,5,10,-2) 180.0007 estimate D2E/DX2 ! ! A31 L(1,6,7,11,-2) 177.6894 estimate D2E/DX2 ! ! A32 L(1,8,9,11,-2) 182.3108 estimate D2E/DX2 ! ! D1 D(4,1,10,12) 29.6669 estimate D2E/DX2 ! ! D2 D(4,1,10,13) 148.6585 estimate D2E/DX2 ! ! D3 D(4,1,10,14) -89.3203 estimate D2E/DX2 ! ! D4 D(6,1,10,12) 118.9871 estimate D2E/DX2 ! ! D5 D(6,1,10,13) -122.0212 estimate D2E/DX2 ! ! D6 D(6,1,10,14) 0.0 estimate D2E/DX2 ! ! D7 D(8,1,10,12) -59.6523 estimate D2E/DX2 ! ! D8 D(8,1,10,13) 59.3394 estimate D2E/DX2 ! ! D9 D(8,1,10,14) -178.6394 estimate D2E/DX2 ! ! D10 D(11,1,10,12) -150.3313 estimate D2E/DX2 ! ! D11 D(11,1,10,13) -31.3396 estimate D2E/DX2 ! ! D12 D(11,1,10,14) 90.6816 estimate D2E/DX2 ! ! D13 D(2,1,11,15) 148.6585 estimate D2E/DX2 ! ! D14 D(2,1,11,16) -89.3173 estimate D2E/DX2 ! ! D15 D(2,1,11,17) 29.6683 estimate D2E/DX2 ! ! D16 D(6,1,11,15) 59.342 estimate D2E/DX2 ! ! D17 D(6,1,11,16) -178.6338 estimate D2E/DX2 ! ! D18 D(6,1,11,17) -59.6482 estimate D2E/DX2 ! ! D19 D(8,1,11,15) -122.0242 estimate D2E/DX2 ! ! D20 D(8,1,11,16) 0.0 estimate D2E/DX2 ! ! D21 D(8,1,11,17) 118.9856 estimate D2E/DX2 ! ! D22 D(10,1,11,15) -31.3396 estimate D2E/DX2 ! ! D23 D(10,1,11,16) 90.6846 estimate D2E/DX2 ! ! D24 D(10,1,11,17) -150.3298 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 0.000026 1.046836 -0.000046 2 6 0 -1.342510 2.463883 0.482871 3 8 0 -2.093730 3.326786 0.752640 4 6 0 1.246545 2.554368 -0.466045 5 8 0 1.938632 3.468448 -0.725243 6 6 0 -0.708827 1.068207 -1.931778 7 8 0 -1.114084 1.128748 -3.030943 8 6 0 0.706544 1.092333 1.932125 9 8 0 1.106901 1.166616 3.032243 10 15 0 1.784553 -0.607026 -0.643476 11 15 0 -1.671846 -0.727985 0.623519 12 17 0 3.915361 0.031026 -0.377672 13 17 0 1.872998 -2.573537 0.421363 14 17 0 1.892831 -1.312406 -2.764702 15 17 0 -1.631435 -2.683610 -0.464024 16 17 0 -1.732863 -1.463417 2.736406 17 17 0 -3.840019 -0.228098 0.364229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.010879 0.000000 3 O 3.185675 1.175461 0.000000 4 C 2.010875 2.758956 3.638579 0.000000 5 O 3.185642 3.637937 4.296993 1.175462 0.000000 6 C 2.057795 2.860069 3.771636 2.860162 3.771727 7 O 3.230216 3.765854 4.484036 3.766121 4.484365 8 C 2.057795 2.860089 3.771670 2.860134 3.771680 9 O 3.230215 3.765875 4.484079 3.766082 4.484296 10 P 2.516703 4.525225 5.697814 3.211751 4.079205 11 P 2.516740 3.211894 4.078704 4.525262 5.697786 12 Cl 4.062550 5.857007 6.946136 3.673913 3.980469 13 Cl 4.097890 5.976527 7.117477 5.241693 6.150171 14 Cl 4.097811 5.939236 7.055952 4.544607 5.197890 15 Cl 4.097947 5.241829 6.149703 5.976553 7.117685 16 Cl 4.097858 4.544720 5.197268 5.939289 7.055933 17 Cl 4.062524 3.674015 3.979647 5.857013 6.945806 6 7 8 9 10 6 C 0.000000 7 O 1.173057 0.000000 8 C 4.115046 5.286592 0.000000 9 O 5.286592 6.457278 1.173057 0.000000 10 P 3.268496 4.137029 3.268584 4.137139 0.000000 11 P 3.268525 4.136865 3.268447 4.136774 3.683286 12 Cl 4.987394 5.791387 4.093658 4.561197 2.240113 13 Cl 5.046324 5.877754 4.132991 4.625185 2.238051 14 Cl 3.623493 3.882223 5.408348 6.353566 2.238054 15 Cl 4.132994 4.625019 5.046327 5.877636 4.001672 16 Cl 5.408300 6.353308 3.623456 3.881862 4.952698 17 Cl 4.093461 4.560586 4.987291 5.790988 5.726679 11 12 13 14 15 11 P 0.000000 12 Cl 5.726723 0.000000 13 Cl 4.001606 3.404916 0.000000 14 Cl 4.952626 3.404901 3.426639 0.000000 15 Cl 2.238046 6.176055 3.616225 4.426485 0.000000 16 Cl 2.238052 6.620670 4.426514 6.590193 3.426647 17 Cl 2.240110 7.795093 6.175995 6.620536 3.404905 16 17 16 Cl 0.000000 17 Cl 3.404899 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000026 1.048161 -0.000002 2 6 0 -1.379444 2.511268 0.004032 3 8 0 -2.148880 3.399903 0.006271 4 6 0 1.379500 2.511258 -0.004055 5 8 0 2.148095 3.400622 -0.006301 6 6 0 -0.006104 1.081599 -2.057516 7 8 0 -0.009805 1.149042 -3.228627 8 6 0 0.006007 1.081634 2.057512 9 8 0 0.009205 1.149107 3.228623 10 15 0 1.841704 -0.667060 -0.005477 11 15 0 -1.841565 -0.667207 0.005495 12 17 0 3.773684 -0.097740 0.975051 13 17 0 1.496948 -2.629218 1.014302 14 17 0 2.644008 -1.387879 -1.966501 15 17 0 -1.496727 -2.629367 -1.014243 16 17 0 -2.643910 -1.387999 1.966510 17 17 0 -3.773525 -0.097956 -0.975105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308232 0.1749365 0.1490594 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 996.0523795491 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= 12240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.576095203 A.U. after 15 cycles Convg = 0.8764D-08 -V/T = 2.2190 ********************************************************************** 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 -- -19.28260 -19.28260 -19.27750 -19.27750 -10.37005 Alpha occ. eigenvalues -- -10.37005 -10.36922 -10.36921 -2.52834 -1.55620 Alpha occ. eigenvalues -- -1.55548 -1.55327 -1.19998 -1.19927 -1.19450 Alpha occ. eigenvalues -- -1.19388 -0.90624 -0.90399 -0.85205 -0.85138 Alpha occ. eigenvalues -- -0.85118 -0.84944 -0.67638 -0.66729 -0.62037 Alpha occ. eigenvalues -- -0.60272 -0.59873 -0.59648 -0.51891 -0.51150 Alpha occ. eigenvalues -- -0.50992 -0.50970 -0.50314 -0.50095 -0.49650 Alpha occ. eigenvalues -- -0.49399 -0.49202 -0.48898 -0.48669 -0.47145 Alpha occ. eigenvalues -- -0.46999 -0.46493 -0.46212 -0.44294 -0.43845 Alpha occ. eigenvalues -- -0.43813 -0.38223 -0.37857 -0.37645 -0.37436 Alpha occ. eigenvalues -- -0.36246 -0.35938 -0.35834 -0.35681 -0.35581 Alpha occ. eigenvalues -- -0.35399 -0.35381 -0.34646 -0.29468 -0.29421 Alpha occ. eigenvalues -- -0.29302 Alpha virt. eigenvalues -- -0.17395 -0.17278 -0.13774 -0.13263 -0.12990 Alpha virt. eigenvalues -- -0.12537 -0.09856 -0.09820 -0.06700 -0.06419 Alpha virt. eigenvalues -- -0.05949 -0.04860 -0.03338 -0.03159 -0.00784 Alpha virt. eigenvalues -- 0.00265 0.01557 0.01879 0.02824 0.05524 Alpha virt. eigenvalues -- 0.17592 0.20322 0.21515 0.21932 0.24176 Alpha virt. eigenvalues -- 0.24316 0.26736 0.28706 0.29071 0.30913 Alpha virt. eigenvalues -- 0.32432 0.32957 0.35319 0.36877 0.39369 Alpha virt. eigenvalues -- 0.42747 0.43268 0.46017 0.47731 0.47855 Alpha virt. eigenvalues -- 0.47978 0.48701 0.50923 0.52538 0.52722 Alpha virt. eigenvalues -- 0.56466 0.57148 0.57446 0.61913 0.62730 Alpha virt. eigenvalues -- 0.62864 0.64010 0.65039 0.65450 0.65670 Alpha virt. eigenvalues -- 0.66563 0.67143 0.67816 0.68430 0.69239 Alpha virt. eigenvalues -- 0.70339 0.71177 0.71552 0.71975 0.73094 Alpha virt. eigenvalues -- 0.74639 0.75132 0.76458 0.76987 0.78170 Alpha virt. eigenvalues -- 0.79225 0.79857 0.81147 0.82251 0.82670 Alpha virt. eigenvalues -- 0.84135 0.86328 0.88969 0.90082 0.91430 Alpha virt. eigenvalues -- 0.93852 1.18888 1.20128 1.23003 1.63233 Alpha virt. eigenvalues -- 1.74989 1.76719 1.77375 6.03972 6.21992 Alpha virt. eigenvalues -- 6.28838 6.44653 6.93777 7.57256 12.44920 Alpha virt. eigenvalues -- 15.19453 17.62905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.152656 -0.013780 0.007080 -0.013784 0.007073 -0.032511 2 C -0.013780 5.428046 0.585203 -0.019792 -0.000481 -0.008365 3 O 0.007080 0.585203 7.495475 -0.000483 0.000075 -0.000100 4 C -0.013784 -0.019792 -0.000483 5.428031 0.585200 -0.011321 5 O 0.007073 -0.000481 0.000075 0.585200 7.495493 -0.000361 6 C -0.032511 -0.008365 -0.000100 -0.011321 -0.000361 5.384606 7 O 0.008479 -0.000070 0.000039 -0.000073 0.000045 0.594742 8 C -0.032504 -0.011319 -0.000361 -0.008369 -0.000100 -0.009719 9 O 0.008477 -0.000073 0.000045 -0.000070 0.000039 0.000014 10 P -0.016141 -0.007425 0.000025 0.002823 -0.001176 0.008791 11 P -0.016080 0.002821 -0.001178 -0.007423 0.000025 0.008051 12 Cl -0.042421 0.000153 0.000000 0.000493 0.000097 -0.000162 13 Cl -0.043433 0.000112 0.000000 0.000057 0.000000 -0.000036 14 Cl -0.040584 0.000130 0.000000 0.000235 0.000006 -0.001363 15 Cl -0.043429 0.000057 0.000000 0.000112 0.000000 -0.000818 16 Cl -0.040581 0.000234 0.000006 0.000130 0.000000 -0.000062 17 Cl -0.042415 0.000485 0.000098 0.000153 0.000000 -0.001053 7 8 9 10 11 12 1 Mo 0.008479 -0.032504 0.008477 -0.016141 -0.016080 -0.042421 2 C -0.000070 -0.011319 -0.000073 -0.007425 0.002821 0.000153 3 O 0.000039 -0.000361 0.000045 0.000025 -0.001178 0.000000 4 C -0.000073 -0.008369 -0.000070 0.002823 -0.007423 0.000493 5 O 0.000045 -0.000100 0.000039 -0.001176 0.000025 0.000097 6 C 0.594742 -0.009719 0.000014 0.008791 0.008051 -0.000162 7 O 7.481151 0.000014 0.000000 -0.001212 -0.000999 0.000000 8 C 0.000014 5.384600 0.594744 0.008054 0.008790 -0.001052 9 O 0.000000 0.594744 7.481149 -0.000998 -0.001213 0.000076 10 P -0.001212 0.008054 -0.000998 4.219549 0.002902 0.156202 11 P -0.000999 0.008790 -0.001213 0.002902 4.219485 0.000063 12 Cl 0.000000 -0.001052 0.000076 0.156202 0.000063 7.077084 13 Cl 0.000000 -0.000819 0.000063 0.155245 -0.002782 -0.033972 14 Cl 0.000093 -0.000062 0.000000 0.159112 -0.000110 -0.034685 15 Cl 0.000063 -0.000036 0.000000 -0.002783 0.155254 0.000000 16 Cl 0.000000 -0.001362 0.000093 -0.000109 0.159112 0.000000 17 Cl 0.000076 -0.000162 0.000000 0.000063 0.156189 0.000000 13 14 15 16 17 1 Mo -0.043433 -0.040584 -0.043429 -0.040581 -0.042415 2 C 0.000112 0.000130 0.000057 0.000234 0.000485 3 O 0.000000 0.000000 0.000000 0.000006 0.000098 4 C 0.000057 0.000235 0.000112 0.000130 0.000153 5 O 0.000000 0.000006 0.000000 0.000000 0.000000 6 C -0.000036 -0.001363 -0.000818 -0.000062 -0.001053 7 O 0.000000 0.000093 0.000063 0.000000 0.000076 8 C -0.000819 -0.000062 -0.000036 -0.001362 -0.000162 9 O 0.000063 0.000000 0.000000 0.000093 0.000000 10 P 0.155245 0.159112 -0.002783 -0.000109 0.000063 11 P -0.002782 -0.000110 0.155254 0.159112 0.156189 12 Cl -0.033972 -0.034685 0.000000 0.000000 0.000000 13 Cl 7.081107 -0.032569 -0.002877 0.000006 0.000000 14 Cl -0.032569 7.067312 0.000006 0.000000 0.000000 15 Cl -0.002877 0.000006 7.081080 -0.032570 -0.033974 16 Cl 0.000006 0.000000 -0.032570 7.067302 -0.034683 17 Cl 0.000000 0.000000 -0.033974 -0.034683 7.077105 Mulliken atomic charges: 1 1 Mo 0.193896 2 C 0.044062 3 O -0.085924 4 C 0.044081 5 O -0.085935 6 C 0.069668 7 O -0.082349 8 C 0.069663 9 O -0.082347 10 P 0.317078 11 P 0.317092 12 Cl -0.121878 13 Cl -0.120102 14 Cl -0.117521 15 Cl -0.120086 16 Cl -0.117515 17 Cl -0.121883 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.193896 2 C 0.044062 3 O -0.085924 4 C 0.044081 5 O -0.085935 6 C 0.069668 7 O -0.082349 8 C 0.069663 9 O -0.082347 10 P 0.317078 11 P 0.317092 12 Cl -0.121878 13 Cl -0.120102 14 Cl -0.117521 15 Cl -0.120086 16 Cl -0.117515 17 Cl -0.121883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4668.2773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 1.3118 Z= 0.0000 Tot= 1.3118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0536 YY= -173.5573 ZZ= -173.2091 XY= 0.0017 XZ= -0.2654 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4469 YY= 1.0494 ZZ= 1.3976 XY= 0.0017 XZ= -0.2654 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0092 YYY= 3.8826 ZZZ= 0.0002 XYY= -0.0052 XXY= 0.2613 XXZ= 0.0013 XZZ= 0.0044 YZZ= 4.1723 YYZ= -0.0011 XYZ= -0.8111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.7747 YYYY= -3113.8805 ZZZZ= -2107.1125 XXXY= 0.0342 XXXZ= -1.8540 YYYX= -0.0335 YYYZ= 0.0039 ZZZX= -0.9399 ZZZY= -0.0012 XXYY= -1345.2059 XXZZ= -1086.8840 YYZZ= -819.8259 XXYZ= -0.0002 YYXZ= -3.0983 ZZXY= 0.0071 N-N= 9.960523795491D+02 E-N=-3.395024960449D+03 KE= 5.115468143704D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12240. 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 0.000040981 -0.000050853 -0.000013596 2 6 0.000063879 -0.001082841 -0.000060732 3 8 -0.000641050 0.000543594 0.000297563 4 6 -0.000048649 -0.001026317 0.000068049 5 8 0.000636296 0.000557896 -0.000302618 6 6 -0.000732363 0.000241370 0.000265250 7 8 0.000007000 -0.000146489 -0.000020924 8 6 0.000688105 0.000291670 -0.000252366 9 8 0.000017311 -0.000146549 0.000013705 10 15 0.000012288 -0.000408207 -0.000259992 11 15 0.000009371 -0.000398008 0.000256486 12 17 -0.000543698 0.000663303 0.000441776 13 17 0.001768842 0.000227838 0.000820285 14 17 -0.000081756 -0.000048098 0.000088572 15 17 -0.001777892 0.000123533 -0.000816971 16 17 0.000086006 -0.000042909 -0.000090247 17 17 0.000495327 0.000701067 -0.000434239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777892 RMS 0.000546381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007953685 RMS 0.001658446 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 0.04662 0.04662 0.04662 Eigenvalues --- 0.04662 0.04694 0.04694 0.04694 0.04694 Eigenvalues --- 0.04950 0.04950 0.05316 0.05317 0.09429 Eigenvalues --- 0.09430 0.09693 0.09709 0.10481 0.10615 Eigenvalues --- 0.13958 0.14895 0.15557 0.15557 0.17083 Eigenvalues --- 0.17083 0.17175 0.17175 0.17175 0.17175 Eigenvalues --- 0.17567 0.17567 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.18187 1.18188 1.19616 1.19616 RFO step: Lambda=-2.53027654D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13054246 RMS(Int)= 0.00636742 Iteration 2 RMS(Cart)= 0.00679389 RMS(Int)= 0.00011901 Iteration 3 RMS(Cart)= 0.00001305 RMS(Int)= 0.00011879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80001 0.00006 0.00000 0.00035 0.00035 3.80036 R2 3.80000 0.00007 0.00000 0.00038 0.00038 3.80038 R3 3.88867 0.00002 0.00000 0.00014 0.00014 3.88881 R4 3.88867 0.00002 0.00000 0.00014 0.00014 3.88881 R5 4.75588 0.00025 0.00000 0.00263 0.00263 4.75851 R6 4.75595 0.00025 0.00000 0.00256 0.00256 4.75851 R7 2.22130 0.00088 0.00000 0.00074 0.00074 2.22204 R8 2.22130 0.00088 0.00000 0.00074 0.00074 2.22204 R9 2.21676 0.00001 0.00000 0.00001 0.00001 2.21676 R10 2.21676 0.00001 0.00000 0.00001 0.00001 2.21676 R11 4.23320 -0.00028 0.00000 -0.00159 -0.00159 4.23161 R12 4.22930 0.00026 0.00000 0.00149 0.00149 4.23079 R13 4.22931 -0.00007 0.00000 -0.00042 -0.00042 4.22889 R14 4.22929 0.00026 0.00000 0.00147 0.00147 4.23077 R15 4.22930 -0.00007 0.00000 -0.00042 -0.00042 4.22889 R16 4.23319 -0.00027 0.00000 -0.00157 -0.00157 4.23162 A1 1.51198 -0.00036 0.00000 -0.00144 -0.00134 1.51064 A2 1.55894 0.00005 0.00000 0.00302 0.00293 1.56187 A3 1.55895 -0.00006 0.00000 -0.00361 -0.00352 1.55543 A4 1.56474 -0.00382 0.00000 -0.01512 -0.01502 1.54972 A5 1.55900 -0.00006 0.00000 -0.00360 -0.00351 1.55549 A6 1.55898 0.00005 0.00000 0.00303 0.00295 1.56193 A7 1.56466 -0.00377 0.00000 -0.01495 -0.01485 1.54981 A8 1.58188 0.00210 0.00000 0.01668 0.01690 1.59878 A9 1.58188 -0.00220 0.00000 -0.01654 -0.01677 1.56511 A10 1.58193 -0.00219 0.00000 -0.01652 -0.01675 1.56518 A11 1.58183 0.00210 0.00000 0.01668 0.01689 1.59872 A12 1.64181 0.00795 0.00000 0.03151 0.03159 1.67340 A13 2.04537 -0.00328 0.00000 -0.02205 -0.02201 2.02337 A14 2.07579 0.00280 0.00000 0.01360 0.01340 2.08919 A15 2.07572 0.00034 0.00000 0.00777 0.00759 2.08331 A16 1.72766 -0.00063 0.00000 -0.01284 -0.01282 1.71485 A17 1.72765 0.00152 0.00000 0.00205 0.00209 1.72975 A18 1.74376 -0.00080 0.00000 0.01032 0.01000 1.75377 A19 2.07581 0.00280 0.00000 0.01355 0.01335 2.08917 A20 2.07574 0.00034 0.00000 0.00777 0.00759 2.08332 A21 2.04533 -0.00328 0.00000 -0.02200 -0.02196 2.02337 A22 1.74377 -0.00080 0.00000 0.01030 0.00998 1.75375 A23 1.72766 -0.00063 0.00000 -0.01284 -0.01281 1.71485 A24 1.72765 0.00152 0.00000 0.00206 0.00211 1.72977 A25 3.18394 -0.00033 0.00000 -0.00670 -0.00670 3.17725 A26 3.18490 -0.00043 0.00000 -0.00879 -0.00879 3.17610 A27 3.16920 -0.00020 0.00000 -0.00410 -0.00410 3.16509 A28 3.16920 -0.00020 0.00000 -0.00413 -0.00413 3.16507 A29 3.14160 -0.00011 0.00000 -0.00214 -0.00214 3.13946 A30 3.14160 -0.00011 0.00000 -0.00214 -0.00214 3.13947 A31 3.10127 0.00019 0.00000 0.00391 0.00391 3.10517 A32 3.18192 -0.00019 0.00000 -0.00390 -0.00390 3.17802 D1 0.51778 0.00034 0.00000 -0.09478 -0.09473 0.42305 D2 2.59458 -0.00108 0.00000 -0.12147 -0.12147 2.47311 D3 -1.55893 0.00085 0.00000 -0.08449 -0.08438 -1.64331 D4 2.07672 0.00023 0.00000 -0.09865 -0.09877 1.97794 D5 -2.12967 -0.00119 0.00000 -0.12534 -0.12551 -2.25518 D6 0.00000 0.00073 0.00000 -0.08836 -0.08842 -0.08842 D7 -1.04113 0.00032 0.00000 -0.09775 -0.09787 -1.13899 D8 1.03567 -0.00110 0.00000 -0.12444 -0.12460 0.91106 D9 -3.11785 0.00082 0.00000 -0.08746 -0.08751 3.07783 D10 -2.62378 -0.00173 0.00000 -0.11367 -0.11351 -2.73728 D11 -0.54698 -0.00315 0.00000 -0.14036 -0.14024 -0.68722 D12 1.58269 -0.00122 0.00000 -0.10338 -0.10315 1.47954 D13 2.59458 -0.00108 0.00000 -0.12143 -0.12143 2.47315 D14 -1.55888 0.00084 0.00000 -0.08453 -0.08442 -1.64330 D15 0.51781 0.00034 0.00000 -0.09476 -0.09470 0.42311 D16 1.03571 -0.00110 0.00000 -0.12439 -0.12455 0.91116 D17 -3.11775 0.00082 0.00000 -0.08749 -0.08754 3.07790 D18 -1.04106 0.00032 0.00000 -0.09771 -0.09782 -1.13888 D19 -2.12972 -0.00119 0.00000 -0.12531 -0.12548 -2.25521 D20 0.00000 0.00073 0.00000 -0.08841 -0.08847 -0.08847 D21 2.07669 0.00023 0.00000 -0.09864 -0.09875 1.97794 D22 -0.54698 -0.00315 0.00000 -0.14031 -0.14020 -0.68718 D23 1.58274 -0.00123 0.00000 -0.10341 -0.10319 1.47956 D24 -2.62375 -0.00173 0.00000 -0.11363 -0.11347 -2.73722 Item Value Threshold Converged? Maximum Force 0.007954 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.459241 0.001800 NO RMS Displacement 0.130905 0.001200 NO Predicted change in Energy=-1.626397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000822 1.021826 -0.000188 2 6 0 -1.339609 2.439819 0.486553 3 8 0 -2.094258 3.298088 0.763157 4 6 0 1.244841 2.530528 -0.469933 5 8 0 1.942250 3.438900 -0.736599 6 6 0 -0.705087 1.044062 -1.933068 7 8 0 -1.109370 1.099530 -3.032864 8 6 0 0.704306 1.068040 1.933151 9 8 0 1.102775 1.136749 3.034321 10 15 0 1.825718 -0.602452 -0.610340 11 15 0 -1.713134 -0.725843 0.590412 12 17 0 3.918482 0.184717 -0.487720 13 17 0 2.109407 -2.460434 0.606141 14 17 0 1.888903 -1.455963 -2.678052 15 17 0 -1.874455 -2.584250 -0.647585 16 17 0 -1.719342 -1.605545 2.648073 17 17 0 -3.853171 -0.076602 0.476005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011064 0.000000 3 O 3.186444 1.175852 0.000000 4 C 2.011075 2.757258 3.641324 0.000000 5 O 3.186486 3.642096 4.308421 1.175853 0.000000 6 C 2.057870 2.864493 3.778896 2.855269 3.764995 7 O 3.230432 3.773020 4.495936 3.762802 4.478601 8 C 2.057869 2.855173 3.764832 2.864588 3.779028 9 O 3.230441 3.762227 4.477788 3.773936 4.497161 10 P 2.518096 4.525249 5.697974 3.189466 4.045003 11 P 2.518095 3.189314 4.045629 4.525251 5.698059 12 Cl 4.035653 5.803638 6.885550 3.556895 3.815382 13 Cl 4.115810 5.993538 7.131341 5.178330 6.052523 14 Cl 4.107948 5.967841 7.092847 4.602468 5.266096 15 Cl 4.115771 5.178185 6.053131 5.993540 7.131164 16 Cl 4.107959 4.602319 5.266791 5.967867 7.092932 17 Cl 4.035662 3.556751 3.816381 5.803589 6.885932 6 7 8 9 10 6 C 0.000000 7 O 1.173061 0.000000 8 C 4.115169 5.286939 0.000000 9 O 5.286956 6.457995 1.173061 0.000000 10 P 3.296299 4.168945 3.243063 4.102563 0.000000 11 P 3.242942 4.101786 3.296207 4.167887 3.739051 12 Cl 4.919847 5.709109 4.119685 4.608616 2.239270 13 Cl 5.162407 6.022974 4.023107 4.455232 2.238840 14 Cl 3.678846 3.955512 5.388604 6.322290 2.237834 15 Cl 4.023000 4.454789 5.162309 6.022140 4.197641 16 Cl 5.388505 6.321594 3.678755 3.953948 4.918425 17 Cl 4.119460 4.606940 4.919764 5.707766 5.805725 11 12 13 14 15 11 P 0.000000 12 Cl 5.805737 0.000000 13 Cl 4.197722 3.386164 0.000000 14 Cl 4.918394 3.407135 3.441439 0.000000 15 Cl 2.238825 6.422683 4.178315 4.422521 0.000000 16 Cl 2.237830 6.695020 4.422628 6.435015 3.441408 17 Cl 2.239277 7.835537 6.422766 6.694932 3.386158 16 17 16 Cl 0.000000 17 Cl 3.407165 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000018 1.016714 0.000050 2 6 0 -1.377681 2.480774 0.053452 3 8 0 -2.152130 3.364958 0.086248 4 6 0 1.377512 2.480986 -0.053231 5 8 0 2.152848 3.364397 -0.085962 6 6 0 -0.070027 1.051040 -2.056341 7 8 0 -0.110962 1.113450 -3.227025 8 6 0 0.069877 1.050881 2.056449 9 8 0 0.108964 1.112779 3.227224 10 15 0 1.869469 -0.670149 -0.021285 11 15 0 -1.869340 -0.670251 0.021230 12 17 0 3.845641 0.048496 0.748537 13 17 0 1.700085 -2.529435 1.214339 14 17 0 2.543021 -1.537136 -1.971302 15 17 0 -1.699773 -2.529430 -1.214504 16 17 0 -2.542888 -1.537442 1.971152 17 17 0 -3.845529 0.048315 -0.748641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2332184 0.1714041 0.1478886 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.3764211103 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576801270 A.U. after 13 cycles Convg = 0.8967D-08 -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 -0.000032099 0.001802269 0.000003364 2 6 -0.000716096 -0.000360759 -0.000068366 3 8 0.000464265 0.000021603 0.000045621 4 6 0.000810488 -0.000377098 0.000037136 5 8 -0.000509560 0.000022721 -0.000030084 6 6 -0.000207963 -0.000636419 0.000168814 7 8 0.000047069 0.000142848 -0.000064260 8 6 0.000120963 -0.000647567 -0.000129193 9 8 0.000009699 0.000155314 0.000039758 10 15 -0.000339778 0.000088484 -0.000383463 11 15 0.000343352 0.000099120 0.000382021 12 17 0.000067884 0.000493096 0.000047650 13 17 -0.000910964 -0.000321926 0.000138160 14 17 -0.000132152 -0.000359223 0.000286455 15 17 0.000927624 -0.000265853 -0.000144991 16 17 0.000152244 -0.000346631 -0.000288303 17 17 -0.000094976 0.000490021 -0.000040319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802269 RMS 0.000432979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005074342 RMS 0.000886583 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.06D-04 DEPred=-1.63D-03 R= 4.34D-01 Trust test= 4.34D-01 RLast= 5.34D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00352 0.04589 0.04662 0.04662 Eigenvalues --- 0.04663 0.04692 0.04694 0.04694 0.04694 Eigenvalues --- 0.04759 0.05096 0.05459 0.05511 0.09429 Eigenvalues --- 0.09433 0.09458 0.09558 0.10112 0.10910 Eigenvalues --- 0.13721 0.14662 0.15557 0.15558 0.17083 Eigenvalues --- 0.17089 0.17167 0.17175 0.17175 0.17175 Eigenvalues --- 0.17567 0.17568 0.23765 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.29280 1.18187 1.18193 1.19616 1.19616 RFO step: Lambda=-1.19753487D-04 EMin= 2.29999992D-03 Quartic linear search produced a step of -0.27899. Iteration 1 RMS(Cart)= 0.03732949 RMS(Int)= 0.00048789 Iteration 2 RMS(Cart)= 0.00052917 RMS(Int)= 0.00003467 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80036 -0.00008 -0.00010 -0.00019 -0.00029 3.80007 R2 3.80038 -0.00008 -0.00011 -0.00020 -0.00031 3.80007 R3 3.88881 -0.00005 -0.00004 -0.00018 -0.00022 3.88859 R4 3.88881 -0.00005 -0.00004 -0.00019 -0.00023 3.88858 R5 4.75851 -0.00091 -0.00073 -0.00604 -0.00678 4.75173 R6 4.75851 -0.00091 -0.00071 -0.00606 -0.00677 4.75174 R7 2.22204 -0.00027 -0.00021 0.00009 -0.00011 2.22193 R8 2.22204 -0.00028 -0.00021 0.00009 -0.00012 2.22192 R9 2.21676 0.00005 0.00000 0.00003 0.00003 2.21680 R10 2.21676 0.00005 0.00000 0.00003 0.00003 2.21680 R11 4.23161 0.00024 0.00044 0.00046 0.00090 4.23251 R12 4.23079 0.00023 -0.00042 0.00147 0.00105 4.23185 R13 4.22889 -0.00013 0.00012 -0.00069 -0.00058 4.22832 R14 4.23077 0.00023 -0.00041 0.00149 0.00108 4.23185 R15 4.22889 -0.00013 0.00012 -0.00069 -0.00057 4.22832 R16 4.23162 0.00023 0.00044 0.00044 0.00088 4.23250 A1 1.51064 0.00224 0.00037 0.00609 0.00644 1.51707 A2 1.56187 0.00017 -0.00082 0.00256 0.00177 1.56364 A3 1.55543 0.00025 0.00098 0.00061 0.00156 1.55699 A4 1.54972 0.00144 0.00419 -0.00100 0.00316 1.55288 A5 1.55549 0.00027 0.00098 0.00070 0.00165 1.55714 A6 1.56193 0.00019 -0.00082 0.00268 0.00188 1.56381 A7 1.54981 0.00140 0.00414 -0.00106 0.00306 1.55287 A8 1.59878 -0.00005 -0.00472 0.00503 0.00023 1.59901 A9 1.56511 -0.00027 0.00468 -0.00793 -0.00319 1.56191 A10 1.56518 -0.00025 0.00467 -0.00782 -0.00309 1.56209 A11 1.59872 -0.00006 -0.00471 0.00492 0.00012 1.59884 A12 1.67340 -0.00507 -0.00881 -0.00375 -0.01258 1.66082 A13 2.02337 -0.00064 0.00614 -0.00679 -0.00067 2.02270 A14 2.08919 -0.00184 -0.00374 -0.00243 -0.00612 2.08307 A15 2.08331 0.00090 -0.00212 0.00438 0.00230 2.08561 A16 1.71485 0.00162 0.00358 0.00152 0.00509 1.71994 A17 1.72975 0.00024 -0.00058 0.00441 0.00381 1.73356 A18 1.75377 0.00017 -0.00279 -0.00005 -0.00276 1.75101 A19 2.08917 -0.00183 -0.00373 -0.00242 -0.00609 2.08307 A20 2.08332 0.00090 -0.00212 0.00440 0.00232 2.08564 A21 2.02337 -0.00065 0.00613 -0.00682 -0.00071 2.02266 A22 1.75375 0.00017 -0.00279 -0.00004 -0.00275 1.75101 A23 1.71485 0.00163 0.00358 0.00153 0.00510 1.71995 A24 1.72977 0.00024 -0.00059 0.00439 0.00379 1.73355 A25 3.17725 0.00072 0.00187 0.00885 0.01072 3.18797 A26 3.17610 0.00084 0.00245 0.01007 0.01252 3.18863 A27 3.16509 0.00032 0.00114 0.00350 0.00464 3.16974 A28 3.16507 0.00022 0.00115 0.00202 0.00317 3.16825 A29 3.13946 -0.00034 0.00060 -0.00595 -0.00535 3.13411 A30 3.13947 -0.00034 0.00060 -0.00595 -0.00535 3.13412 A31 3.10517 -0.00010 -0.00109 -0.00021 -0.00130 3.10388 A32 3.17802 0.00019 0.00109 0.00161 0.00270 3.18072 D1 0.42305 0.00015 0.02643 0.00903 0.03544 0.45849 D2 2.47311 0.00034 0.03389 0.00306 0.03695 2.51006 D3 -1.64331 -0.00039 0.02354 0.00508 0.02859 -1.61472 D4 1.97794 0.00045 0.02756 0.00958 0.03718 2.01512 D5 -2.25518 0.00065 0.03502 0.00362 0.03868 -2.21650 D6 -0.08842 -0.00008 0.02467 0.00564 0.03032 -0.05809 D7 -1.13899 -0.00004 0.02730 0.00618 0.03352 -1.10547 D8 0.91106 0.00016 0.03476 0.00021 0.03503 0.94610 D9 3.07783 -0.00057 0.02441 0.00223 0.02667 3.10450 D10 -2.73728 0.00004 0.03167 0.00202 0.03364 -2.70364 D11 -0.68722 0.00023 0.03913 -0.00394 0.03515 -0.65208 D12 1.47954 -0.00050 0.02878 -0.00192 0.02679 1.50633 D13 2.47315 0.00034 0.03388 0.00296 0.03683 2.50998 D14 -1.64330 -0.00039 0.02355 0.00502 0.02854 -1.61476 D15 0.42311 0.00014 0.02642 0.00892 0.03533 0.45844 D16 0.91116 0.00017 0.03475 0.00022 0.03502 0.94619 D17 3.07790 -0.00055 0.02442 0.00229 0.02673 3.10463 D18 -1.13888 -0.00002 0.02729 0.00619 0.03352 -1.10536 D19 -2.25521 0.00063 0.03501 0.00343 0.03848 -2.21672 D20 -0.08847 -0.00009 0.02468 0.00550 0.03019 -0.05827 D21 1.97794 0.00044 0.02755 0.00940 0.03698 2.01492 D22 -0.68718 0.00023 0.03911 -0.00403 0.03504 -0.65213 D23 1.47956 -0.00050 0.02879 -0.00196 0.02675 1.50631 D24 -2.73722 0.00004 0.03166 0.00194 0.03354 -2.70368 Item Value Threshold Converged? Maximum Force 0.005074 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.144235 0.001800 NO RMS Displacement 0.037379 0.001200 NO Predicted change in Energy=-5.918067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000439 1.030571 -0.000105 2 6 0 -1.340757 2.444025 0.496986 3 8 0 -2.085661 3.308297 0.780958 4 6 0 1.245702 2.534704 -0.480389 5 8 0 1.931549 3.449736 -0.753911 6 6 0 -0.718341 1.047563 -1.928167 7 8 0 -1.127218 1.104608 -3.026200 8 6 0 0.716832 1.072504 1.928457 9 8 0 1.123440 1.143008 3.026551 10 15 0 1.810439 -0.603535 -0.613578 11 15 0 -1.698071 -0.725883 0.593782 12 17 0 3.911408 0.152190 -0.436716 13 17 0 2.034359 -2.489812 0.572473 14 17 0 1.894461 -1.425026 -2.693151 15 17 0 -1.798129 -2.608941 -0.614101 16 17 0 -1.727189 -1.575124 2.663680 17 17 0 -3.844183 -0.107715 0.424898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.010910 0.000000 3 O 3.185892 1.175793 0.000000 4 C 2.010912 2.766451 3.645191 0.000000 5 O 3.185871 3.644748 4.302767 1.175792 0.000000 6 C 2.057755 2.866858 3.784157 2.857466 3.764470 7 O 3.230224 3.775245 4.502146 3.762589 4.474258 8 C 2.057749 2.857246 3.764239 2.867102 3.784425 9 O 3.230235 3.763458 4.475432 3.774969 4.501769 10 P 2.514509 4.522280 5.694450 3.191428 4.057508 11 P 2.514512 3.191452 4.057077 4.522286 5.694403 12 Cl 4.032103 5.805992 6.885389 3.575510 3.859309 13 Cl 4.105822 5.978282 7.115905 5.193867 6.086715 14 Cl 4.107283 5.967677 7.093317 4.582212 5.246459 15 Cl 4.105836 5.193859 6.086261 5.978283 7.116012 16 Cl 4.107322 4.582298 5.246041 5.967742 7.093343 17 Cl 4.032052 3.575433 3.858538 5.805932 6.885066 6 7 8 9 10 6 C 0.000000 7 O 1.173078 0.000000 8 C 4.115081 5.286793 0.000000 9 O 5.286823 6.457766 1.173077 0.000000 10 P 3.293782 4.167533 3.235278 4.095475 0.000000 11 P 3.234998 4.096443 3.293525 4.167979 3.712456 12 Cl 4.945775 5.744587 4.079992 4.555074 2.239747 13 Cl 5.132600 5.988812 4.032947 4.477684 2.239396 14 Cl 3.677721 3.954809 5.383654 6.316982 2.237528 15 Cl 4.032708 4.478704 5.132511 5.988910 4.128368 16 Cl 5.383431 6.317885 3.677462 3.955504 4.919270 17 Cl 4.079518 4.556501 4.945348 5.745450 5.770531 11 12 13 14 15 11 P 0.000000 12 Cl 5.770545 0.000000 13 Cl 4.128308 3.394399 0.000000 14 Cl 4.919250 3.412797 3.437680 0.000000 15 Cl 2.239397 6.344614 4.013741 4.399924 0.000000 16 Cl 2.237529 6.662570 4.399892 6.467961 3.437682 17 Cl 2.239744 7.807632 6.344559 6.662550 3.394405 16 17 16 Cl 0.000000 17 Cl 3.412785 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000010 1.026554 -0.000093 2 6 0 1.381981 2.486174 -0.058614 3 8 0 2.149387 3.376088 -0.098995 4 6 0 -1.382001 2.486147 0.058234 5 8 0 -2.148846 3.376548 0.098477 6 6 0 0.077205 1.056197 2.056001 7 8 0 0.119158 1.120404 3.226569 8 6 0 -0.076708 1.055885 -2.056201 9 8 0 -0.120701 1.119232 -3.226741 10 15 0 -1.856062 -0.669680 0.023064 11 15 0 1.856108 -0.669661 -0.022972 12 17 0 -3.819450 0.017516 -0.807199 13 17 0 -1.634486 -2.555513 -1.164131 14 17 0 -2.560550 -1.505326 1.975480 15 17 0 1.634622 -2.555260 1.164614 16 17 0 2.560633 -1.505676 -1.975217 17 17 0 3.819467 0.017801 0.807130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2324383 0.1729855 0.1486710 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 996.0364293229 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.576935749 A.U. after 17 cycles Convg = 0.5258D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12235. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000070376 -0.001155866 0.000036626 2 6 0.000432481 0.000750408 -0.000076954 3 8 -0.000232285 -0.000326608 0.000074817 4 6 -0.000522379 0.000742942 0.000096030 5 8 0.000280504 -0.000323618 -0.000087314 6 6 0.000018643 0.000382705 -0.000014517 7 8 -0.000055773 -0.000205666 0.000001294 8 6 0.000188740 0.000347588 -0.000067718 9 8 -0.000035555 -0.000181693 0.000035492 10 15 -0.000094252 -0.000048767 -0.000311954 11 15 0.000094354 -0.000049420 0.000315442 12 17 -0.000006489 0.000266108 0.000000464 13 17 -0.000446713 -0.000028987 0.000101284 14 17 0.000011168 -0.000220436 0.000240125 15 17 0.000447621 0.000003975 -0.000100961 16 17 0.000004655 -0.000216647 -0.000243367 17 17 -0.000014345 0.000263979 0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155866 RMS 0.000302690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001892057 RMS 0.000446367 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-04 DEPred=-5.92D-05 R= 2.27D+00 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9837D-01 Trust test= 2.27D+00 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 0 Eigenvalues --- 0.00201 0.00230 0.04428 0.04618 0.04662 Eigenvalues --- 0.04662 0.04687 0.04693 0.04694 0.04694 Eigenvalues --- 0.04801 0.05230 0.05507 0.06801 0.09015 Eigenvalues --- 0.09429 0.09636 0.09639 0.10551 0.10850 Eigenvalues --- 0.13795 0.14267 0.15557 0.15562 0.17078 Eigenvalues --- 0.17083 0.17142 0.17175 0.17175 0.17196 Eigenvalues --- 0.17567 0.17595 0.21758 0.23518 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25004 Eigenvalues --- 0.28024 1.18182 1.18187 1.19616 1.19617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.20632452D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15081 -0.15081 Iteration 1 RMS(Cart)= 0.02181857 RMS(Int)= 0.00012542 Iteration 2 RMS(Cart)= 0.00015145 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80007 0.00016 -0.00004 0.00103 0.00098 3.80105 R2 3.80007 0.00016 -0.00005 0.00101 0.00096 3.80104 R3 3.88859 0.00003 -0.00003 0.00015 0.00012 3.88871 R4 3.88858 0.00003 -0.00003 0.00015 0.00011 3.88869 R5 4.75173 -0.00037 -0.00102 -0.00639 -0.00741 4.74432 R6 4.75174 -0.00037 -0.00102 -0.00634 -0.00736 4.74438 R7 2.22193 -0.00007 -0.00002 -0.00007 -0.00009 2.22184 R8 2.22192 -0.00007 -0.00002 -0.00006 -0.00008 2.22184 R9 2.21680 0.00001 0.00000 0.00002 0.00002 2.21682 R10 2.21680 0.00001 0.00000 0.00002 0.00002 2.21682 R11 4.23251 0.00008 0.00014 0.00075 0.00088 4.23339 R12 4.23185 0.00003 0.00016 0.00059 0.00075 4.23259 R13 4.22832 -0.00014 -0.00009 -0.00114 -0.00123 4.22709 R14 4.23185 0.00003 0.00016 0.00058 0.00074 4.23259 R15 4.22832 -0.00014 -0.00009 -0.00115 -0.00123 4.22708 R16 4.23250 0.00009 0.00013 0.00076 0.00090 4.23340 A1 1.51707 0.00013 0.00097 0.00240 0.00338 1.52045 A2 1.56364 0.00002 0.00027 0.00118 0.00145 1.56509 A3 1.55699 -0.00005 0.00024 -0.00057 -0.00034 1.55665 A4 1.55288 0.00089 0.00048 0.00437 0.00485 1.55773 A5 1.55714 -0.00010 0.00025 -0.00102 -0.00077 1.55637 A6 1.56381 -0.00002 0.00028 0.00079 0.00108 1.56489 A7 1.55287 0.00088 0.00046 0.00431 0.00478 1.55765 A8 1.59901 0.00024 0.00003 0.00314 0.00315 1.60215 A9 1.56191 -0.00015 -0.00048 -0.00315 -0.00362 1.55829 A10 1.56209 -0.00020 -0.00047 -0.00363 -0.00408 1.55802 A11 1.59884 0.00028 0.00002 0.00357 0.00356 1.60240 A12 1.66082 -0.00189 -0.00190 -0.01090 -0.01279 1.64802 A13 2.02270 -0.00044 -0.00010 -0.00162 -0.00173 2.02097 A14 2.08307 -0.00111 -0.00092 -0.00786 -0.00879 2.07428 A15 2.08561 0.00081 0.00035 0.00475 0.00509 2.09071 A16 1.71994 0.00091 0.00077 0.00506 0.00583 1.72577 A17 1.73356 0.00000 0.00058 0.00380 0.00436 1.73792 A18 1.75101 0.00003 -0.00042 -0.00255 -0.00297 1.74804 A19 2.08307 -0.00111 -0.00092 -0.00788 -0.00880 2.07427 A20 2.08564 0.00080 0.00035 0.00474 0.00508 2.09073 A21 2.02266 -0.00043 -0.00011 -0.00158 -0.00170 2.02096 A22 1.75101 0.00003 -0.00041 -0.00254 -0.00296 1.74805 A23 1.71995 0.00091 0.00077 0.00504 0.00581 1.72575 A24 1.73355 0.00000 0.00057 0.00381 0.00437 1.73792 A25 3.18797 -0.00089 0.00162 -0.01963 -0.01802 3.16995 A26 3.18863 -0.00096 0.00189 -0.02095 -0.01906 3.16956 A27 3.16974 -0.00040 0.00070 -0.00882 -0.00812 3.16162 A28 3.16825 -0.00035 0.00048 -0.00796 -0.00748 3.16076 A29 3.13411 0.00001 -0.00081 -0.00133 -0.00214 3.13197 A30 3.13412 0.00001 -0.00081 -0.00130 -0.00210 3.13202 A31 3.10388 0.00019 -0.00020 0.00461 0.00442 3.10829 A32 3.18072 -0.00017 0.00041 -0.00368 -0.00328 3.17745 D1 0.45849 0.00016 0.00534 0.00382 0.00916 0.46766 D2 2.51006 0.00014 0.00557 0.00298 0.00855 2.51861 D3 -1.61472 -0.00014 0.00431 -0.00428 0.00003 -1.61469 D4 2.01512 0.00008 0.00561 0.00287 0.00848 2.02360 D5 -2.21650 0.00006 0.00583 0.00203 0.00787 -2.20863 D6 -0.05809 -0.00021 0.00457 -0.00523 -0.00065 -0.05875 D7 -1.10547 0.00018 0.00506 0.00301 0.00807 -1.09740 D8 0.94610 0.00016 0.00528 0.00216 0.00746 0.95356 D9 3.10450 -0.00012 0.00402 -0.00509 -0.00106 3.10344 D10 -2.70364 -0.00010 0.00507 -0.00032 0.00474 -2.69890 D11 -0.65208 -0.00012 0.00530 -0.00116 0.00413 -0.64795 D12 1.50633 -0.00039 0.00404 -0.00842 -0.00440 1.50193 D13 2.50998 0.00014 0.00555 0.00312 0.00868 2.51866 D14 -1.61476 -0.00014 0.00430 -0.00415 0.00014 -1.61461 D15 0.45844 0.00016 0.00533 0.00398 0.00930 0.46774 D16 0.94619 0.00012 0.00528 0.00193 0.00722 0.95340 D17 3.10463 -0.00016 0.00403 -0.00535 -0.00131 3.10332 D18 -1.10536 0.00014 0.00506 0.00278 0.00785 -1.09751 D19 -2.21672 0.00010 0.00580 0.00261 0.00843 -2.20830 D20 -0.05827 -0.00017 0.00455 -0.00467 -0.00010 -0.05838 D21 2.01492 0.00013 0.00558 0.00347 0.00905 2.02397 D22 -0.65213 -0.00012 0.00528 -0.00101 0.00426 -0.64788 D23 1.50631 -0.00040 0.00403 -0.00829 -0.00427 1.50204 D24 -2.70368 -0.00010 0.00506 -0.00016 0.00489 -2.69879 Item Value Threshold Converged? Maximum Force 0.001892 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.085370 0.001800 NO RMS Displacement 0.021821 0.001200 NO Predicted change in Energy=-6.944233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000393 1.041496 -0.000125 2 6 0 -1.340473 2.452990 0.505456 3 8 0 -2.098843 3.301357 0.801307 4 6 0 1.245569 2.543668 -0.488830 5 8 0 1.946877 3.443037 -0.774638 6 6 0 -0.726384 1.057381 -1.925265 7 8 0 -1.144209 1.104421 -3.020413 8 6 0 0.725978 1.082658 1.925078 9 8 0 1.133610 1.144563 3.023324 10 15 0 1.798030 -0.602218 -0.608196 11 15 0 -1.685205 -0.723705 0.588103 12 17 0 3.902841 0.141669 -0.421213 13 17 0 1.989540 -2.485954 0.588270 14 17 0 1.882421 -1.440762 -2.680234 15 17 0 -1.752954 -2.601967 -0.630178 16 17 0 -1.713721 -1.589903 2.650262 17 17 0 -3.834392 -0.117561 0.408758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011429 0.000000 3 O 3.186857 1.175747 0.000000 4 C 2.011421 2.772083 3.663829 0.000000 5 O 3.186859 3.664083 4.344138 1.175748 0.000000 6 C 2.057819 2.869361 3.788570 2.856745 3.763193 7 O 3.230512 3.780067 4.510366 3.767145 4.479670 8 C 2.057809 2.857159 3.763655 2.869055 3.788199 9 O 3.230487 3.764669 4.476369 3.782229 4.513192 10 P 2.510587 4.519371 5.692997 3.196257 4.051413 11 P 2.510616 3.196414 4.051874 4.519397 5.693051 12 Cl 4.026923 5.804590 6.891908 3.582633 3.853535 13 Cl 4.092166 5.957266 7.088952 5.197185 6.083771 14 Cl 4.109334 5.974695 7.103471 4.591679 5.242799 15 Cl 4.092189 5.197344 6.084244 5.957237 7.088842 16 Cl 4.109380 4.591785 5.243222 5.974756 7.103548 17 Cl 4.026931 3.582836 3.854248 5.804637 6.892123 6 7 8 9 10 6 C 0.000000 7 O 1.173089 0.000000 8 C 4.115232 5.287339 0.000000 9 O 5.287316 6.458856 1.173090 0.000000 10 P 3.295695 4.169913 3.225769 4.084193 0.000000 11 P 3.226241 4.081190 3.296097 4.167307 3.684945 12 Cl 4.952820 5.758077 4.059926 4.532027 2.240215 13 Cl 5.123410 5.977773 4.014803 4.454521 2.239792 14 Cl 3.690063 3.969152 5.377166 6.306758 2.236877 15 Cl 4.015212 4.452090 5.123563 5.976354 4.075409 16 Cl 5.377583 6.303989 3.690610 3.965321 4.891366 17 Cl 4.060525 4.526537 4.953456 5.754125 5.743976 11 12 13 14 15 11 P 0.000000 12 Cl 5.744028 0.000000 13 Cl 4.075448 3.403554 0.000000 14 Cl 4.891233 3.418971 3.433223 0.000000 15 Cl 2.239791 6.289612 3.937554 4.332099 0.000000 16 Cl 2.236875 6.631596 4.332304 6.431848 3.433235 17 Cl 2.240218 7.785938 6.289650 6.631341 3.403534 16 17 16 Cl 0.000000 17 Cl 3.418973 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 0.000069 1.037654 -0.000052 2 6 0 -1.384304 2.495202 0.070041 3 8 0 -2.168712 3.369648 0.119329 4 6 0 1.384221 2.495391 -0.070358 5 8 0 2.168842 3.369643 -0.119744 6 6 0 -0.091137 1.066085 -2.055652 7 8 0 -0.145936 1.120383 -3.226202 8 6 0 0.092001 1.066279 2.055503 9 8 0 0.139741 1.121216 3.226333 10 15 0 1.842534 -0.667534 -0.026590 11 15 0 -1.842026 -0.667972 0.026669 12 17 0 3.808155 0.008146 0.809085 13 17 0 1.590397 -2.549515 1.161366 14 17 0 2.539372 -1.520466 -1.973522 15 17 0 -1.589396 -2.550086 -1.160971 16 17 0 -2.538839 -1.520725 1.973686 17 17 0 -3.807729 0.007131 -0.809289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2321404 0.1744565 0.1495694 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 996.7789735641 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.576983353 A.U. after 17 cycles Convg = 0.7022D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12235. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000327630 0.000840901 -0.000140155 2 6 -0.000659989 -0.000396451 0.000394128 3 8 0.000324473 0.000234598 -0.000180645 4 6 0.000711331 -0.000330074 -0.000395246 5 8 -0.000359517 0.000210027 0.000186862 6 6 -0.000345123 -0.000252586 0.000112740 7 8 0.000167394 0.000149433 -0.000045744 8 6 -0.000327216 -0.000212652 0.000146456 9 8 0.000143588 0.000129335 -0.000074156 10 15 -0.000033697 -0.000185729 -0.000230641 11 15 0.000044757 -0.000158773 0.000223050 12 17 -0.000102597 -0.000089690 -0.000086623 13 17 0.000113088 0.000124292 0.000132760 14 17 0.000197156 -0.000040152 0.000097615 15 17 -0.000117217 0.000116815 -0.000129680 16 17 -0.000194822 -0.000057140 -0.000098879 17 17 0.000110761 -0.000082154 0.000088158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840901 RMS 0.000266751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000982172 RMS 0.000249810 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.76D-05 DEPred=-6.94D-05 R= 6.86D-01 SS= 1.41D+00 RLast= 5.04D-02 DXNew= 8.3815D-01 1.5126D-01 Trust test= 6.86D-01 RLast= 5.04D-02 DXMaxT set to 4.98D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00230 0.00310 0.03652 0.04339 0.04662 Eigenvalues --- 0.04662 0.04687 0.04693 0.04694 0.04764 Eigenvalues --- 0.04836 0.04952 0.05518 0.07611 0.08662 Eigenvalues --- 0.09429 0.09703 0.09920 0.10548 0.11112 Eigenvalues --- 0.13749 0.13882 0.15557 0.15563 0.16130 Eigenvalues --- 0.17083 0.17121 0.17175 0.17175 0.17199 Eigenvalues --- 0.17266 0.17567 0.18044 0.22071 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26042 Eigenvalues --- 0.27930 1.18129 1.18187 1.19616 1.19618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.40098312D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74001 0.31892 -0.05893 Iteration 1 RMS(Cart)= 0.01804618 RMS(Int)= 0.00012507 Iteration 2 RMS(Cart)= 0.00013439 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80105 0.00016 -0.00027 0.00141 0.00114 3.80219 R2 3.80104 0.00018 -0.00027 0.00147 0.00120 3.80224 R3 3.88871 0.00000 -0.00004 0.00013 0.00009 3.88880 R4 3.88869 0.00000 -0.00004 0.00014 0.00010 3.88879 R5 4.74432 0.00027 0.00153 -0.00040 0.00113 4.74545 R6 4.74438 0.00025 0.00152 -0.00053 0.00099 4.74536 R7 2.22184 -0.00009 0.00002 -0.00006 -0.00004 2.22179 R8 2.22184 -0.00010 0.00001 -0.00007 -0.00005 2.22179 R9 2.21682 -0.00001 0.00000 0.00000 -0.00001 2.21681 R10 2.21682 -0.00001 0.00000 0.00000 -0.00001 2.21681 R11 4.23339 -0.00013 -0.00018 -0.00035 -0.00052 4.23287 R12 4.23259 -0.00002 -0.00013 0.00009 -0.00004 4.23255 R13 4.22709 -0.00007 0.00029 -0.00091 -0.00062 4.22647 R14 4.23259 -0.00002 -0.00013 0.00008 -0.00005 4.23254 R15 4.22708 -0.00007 0.00029 -0.00090 -0.00062 4.22646 R16 4.23340 -0.00014 -0.00018 -0.00034 -0.00052 4.23287 A1 1.52045 0.00035 -0.00050 0.00139 0.00090 1.52134 A2 1.56509 0.00001 -0.00027 0.00071 0.00044 1.56553 A3 1.55665 -0.00011 0.00018 -0.00164 -0.00146 1.55519 A4 1.55773 -0.00017 -0.00107 0.00123 0.00016 1.55789 A5 1.55637 0.00001 0.00030 -0.00109 -0.00079 1.55557 A6 1.56489 0.00012 -0.00017 0.00121 0.00104 1.56593 A7 1.55765 -0.00010 -0.00106 0.00144 0.00038 1.55803 A8 1.60215 0.00022 -0.00080 0.00367 0.00286 1.60501 A9 1.55829 -0.00023 0.00075 -0.00324 -0.00249 1.55580 A10 1.55802 -0.00011 0.00088 -0.00267 -0.00180 1.55622 A11 1.60240 0.00010 -0.00092 0.00312 0.00220 1.60460 A12 1.64802 -0.00007 0.00258 -0.00385 -0.00126 1.64676 A13 2.02097 0.00004 0.00041 -0.00203 -0.00162 2.01936 A14 2.07428 -0.00020 0.00192 -0.00396 -0.00204 2.07224 A15 2.09071 0.00057 -0.00119 0.00509 0.00391 2.09461 A16 1.72577 -0.00005 -0.00121 0.00057 -0.00065 1.72512 A17 1.73792 -0.00037 -0.00091 0.00044 -0.00046 1.73746 A18 1.74804 -0.00011 0.00061 -0.00005 0.00056 1.74859 A19 2.07427 -0.00021 0.00193 -0.00400 -0.00208 2.07220 A20 2.09073 0.00058 -0.00118 0.00510 0.00392 2.09465 A21 2.02096 0.00003 0.00040 -0.00199 -0.00159 2.01937 A22 1.74805 -0.00011 0.00061 -0.00009 0.00051 1.74856 A23 1.72575 -0.00004 -0.00121 0.00059 -0.00062 1.72513 A24 1.73792 -0.00037 -0.00091 0.00046 -0.00045 1.73747 A25 3.16995 0.00095 0.00532 0.00169 0.00700 3.17696 A26 3.16956 0.00098 0.00569 0.00108 0.00677 3.17634 A27 3.16162 0.00050 0.00238 0.00202 0.00440 3.16602 A28 3.16076 0.00046 0.00213 0.00205 0.00419 3.16495 A29 3.13197 0.00010 0.00024 0.00176 0.00200 3.13398 A30 3.13202 0.00009 0.00023 0.00168 0.00191 3.13393 A31 3.10829 0.00002 -0.00122 0.00337 0.00215 3.11044 A32 3.17745 -0.00003 0.00101 -0.00325 -0.00224 3.17521 D1 0.46766 0.00009 -0.00029 -0.01149 -0.01179 0.45587 D2 2.51861 -0.00012 -0.00005 -0.01575 -0.01580 2.50281 D3 -1.61469 0.00009 0.00168 -0.01471 -0.01304 -1.62773 D4 2.02360 0.00008 -0.00002 -0.01259 -0.01261 2.01100 D5 -2.20863 -0.00012 0.00023 -0.01685 -0.01662 -2.22525 D6 -0.05875 0.00009 0.00196 -0.01581 -0.01386 -0.07260 D7 -1.09740 -0.00004 -0.00012 -0.01272 -0.01284 -1.11024 D8 0.95356 -0.00024 0.00012 -0.01698 -0.01686 0.93670 D9 3.10344 -0.00003 0.00185 -0.01594 -0.01409 3.08935 D10 -2.69890 -0.00013 0.00075 -0.01568 -0.01493 -2.71383 D11 -0.64795 -0.00034 0.00100 -0.01994 -0.01894 -0.66689 D12 1.50193 -0.00013 0.00272 -0.01890 -0.01618 1.48575 D13 2.51866 -0.00011 -0.00009 -0.01582 -0.01591 2.50275 D14 -1.61461 0.00009 0.00164 -0.01488 -0.01323 -1.62784 D15 0.46774 0.00009 -0.00034 -0.01159 -0.01193 0.45581 D16 0.95340 -0.00013 0.00019 -0.01657 -0.01638 0.93703 D17 3.10332 0.00007 0.00192 -0.01562 -0.01370 3.08962 D18 -1.09751 0.00007 -0.00006 -0.01234 -0.01240 -1.10991 D19 -2.20830 -0.00023 0.00008 -0.01747 -0.01740 -2.22569 D20 -0.05838 -0.00002 0.00181 -0.01653 -0.01472 -0.07310 D21 2.02397 -0.00003 -0.00017 -0.01324 -0.01342 2.01055 D22 -0.64788 -0.00033 0.00096 -0.02003 -0.01907 -0.66695 D23 1.50204 -0.00013 0.00269 -0.01909 -0.01640 1.48564 D24 -2.69879 -0.00013 0.00071 -0.01580 -0.01510 -2.71389 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.060153 0.001800 NO RMS Displacement 0.018042 0.001200 NO Predicted change in Energy=-2.921522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000128 1.041113 -0.000040 2 6 0 -1.341077 2.452240 0.508055 3 8 0 -2.094401 3.305830 0.801670 4 6 0 1.245359 2.543296 -0.491178 5 8 0 1.941262 3.447514 -0.774778 6 6 0 -0.728069 1.057446 -1.924690 7 8 0 -1.141966 1.106924 -3.021218 8 6 0 0.725321 1.082895 1.925353 9 8 0 1.137282 1.147071 3.021848 10 15 0 1.798983 -0.604159 -0.602746 11 15 0 -1.686505 -0.725615 0.582848 12 17 0 3.901254 0.151061 -0.437153 13 17 0 2.005848 -2.469212 0.620102 14 17 0 1.877408 -1.471195 -2.662904 15 17 0 -1.770887 -2.585842 -0.661735 16 17 0 -1.706944 -1.619957 2.632698 17 17 0 -3.833916 -0.108241 0.425335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.012031 0.000000 3 O 3.187277 1.175723 0.000000 4 C 2.012056 2.774240 3.661545 0.000000 5 O 3.187316 3.661964 4.334955 1.175721 0.000000 6 C 2.057866 2.870449 3.788818 2.856068 3.762984 7 O 3.230514 3.782233 4.511850 3.763455 4.475618 8 C 2.057861 2.855493 3.762305 2.871033 3.789544 9 O 3.230504 3.763626 4.475847 3.781861 4.511407 10 P 2.511186 4.520555 5.693754 3.197721 4.057819 11 P 2.511139 3.197448 4.057932 4.520524 5.693755 12 Cl 4.025177 5.802661 6.887317 3.574841 3.849957 13 Cl 4.090217 5.952743 7.084922 5.190233 6.079269 14 Cl 4.114209 5.983892 7.113263 4.607822 5.269042 15 Cl 4.090127 5.189933 6.079311 5.952721 7.084788 16 Cl 4.114207 4.607685 5.269362 5.983926 7.113337 17 Cl 4.025152 3.574514 3.850120 5.802558 6.887404 6 7 8 9 10 6 C 0.000000 7 O 1.173086 0.000000 8 C 4.115316 5.287334 0.000000 9 O 5.287325 6.458733 1.173086 0.000000 10 P 3.300675 4.174445 3.223380 4.079501 0.000000 11 P 3.222679 4.079707 3.299990 4.174859 3.683613 12 Cl 4.946203 5.746750 4.066485 4.538311 2.239938 13 Cl 5.136885 5.996390 3.995109 4.427222 2.239771 14 Cl 3.705063 3.986441 5.376130 6.302341 2.236549 15 Cl 3.994506 4.427100 5.136508 5.996738 4.083444 16 Cl 5.375544 6.302527 3.704277 3.987168 4.877650 17 Cl 4.065431 4.538936 4.945250 5.747216 5.747384 11 12 13 14 15 11 P 0.000000 12 Cl 5.747348 0.000000 13 Cl 4.083502 3.402378 0.000000 14 Cl 4.877732 3.417840 3.433753 0.000000 15 Cl 2.239766 6.301925 3.990042 4.307804 0.000000 16 Cl 2.236549 6.634182 4.307738 6.396335 3.433702 17 Cl 2.239941 7.787424 6.301980 6.634311 3.402398 16 17 16 Cl 0.000000 17 Cl 3.417857 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 0.000027 1.037794 0.000005 2 6 0 1.385034 2.495143 -0.078464 3 8 0 2.163470 3.374710 -0.130649 4 6 0 -1.384761 2.495384 0.078523 5 8 0 -2.163594 3.374592 0.130794 6 6 0 0.101627 1.066854 2.055156 7 8 0 0.157255 1.123529 3.225552 8 6 0 -0.100410 1.066918 -2.055197 9 8 0 -0.157962 1.123897 -3.225484 10 15 0 -1.841585 -0.669153 0.029161 11 15 0 1.841566 -0.669162 -0.029194 12 17 0 -3.815404 0.017553 -0.776938 13 17 0 -1.601531 -2.532859 -1.189671 14 17 0 -2.519624 -1.550253 1.969799 15 17 0 1.601443 -2.532813 1.189698 16 17 0 2.519492 -1.550425 -1.969797 17 17 0 3.815441 0.017491 0.776819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2319454 0.1745175 0.1495322 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 996.6656308463 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= 12231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293400. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.577017956 A.U. after 17 cycles Convg = 0.6704D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12231. 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 -0.000211463 0.000130033 0.000077036 2 6 -0.000039249 0.000056391 -0.000072985 3 8 0.000114055 -0.000035891 0.000004549 4 6 0.000077963 -0.000005281 0.000057994 5 8 -0.000131895 -0.000018053 0.000003617 6 6 0.000211143 -0.000076141 -0.000009440 7 8 -0.000061288 0.000061596 -0.000013627 8 6 0.000106847 -0.000065858 -0.000108125 9 8 -0.000072220 0.000052489 0.000063751 10 15 -0.000056694 0.000037459 -0.000193107 11 15 0.000062042 0.000010657 0.000192787 12 17 0.000030750 -0.000084933 -0.000091956 13 17 -0.000041438 0.000063835 0.000063049 14 17 0.000130980 -0.000048790 0.000055393 15 17 0.000032337 0.000063497 -0.000066459 16 17 -0.000129456 -0.000053037 -0.000053354 17 17 -0.000022415 -0.000087973 0.000090877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211463 RMS 0.000088257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000385033 RMS 0.000134795 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 1 2 3 4 5 DE= -3.46D-05 DEPred=-2.92D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 7.52D-02 DXNew= 8.3815D-01 2.2546D-01 Trust test= 1.18D+00 RLast= 7.52D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00212 0.00230 0.03769 0.04612 0.04662 Eigenvalues --- 0.04664 0.04690 0.04694 0.04705 0.04721 Eigenvalues --- 0.04814 0.05422 0.05537 0.08095 0.08710 Eigenvalues --- 0.09431 0.09710 0.09740 0.10643 0.11688 Eigenvalues --- 0.13732 0.13889 0.15557 0.15570 0.16599 Eigenvalues --- 0.17083 0.17124 0.17175 0.17175 0.17210 Eigenvalues --- 0.17392 0.17568 0.18367 0.23048 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25056 0.25688 Eigenvalues --- 0.30581 1.18151 1.18187 1.19616 1.19629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.77282007D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43384 -0.33654 -0.09569 -0.00161 Iteration 1 RMS(Cart)= 0.01869715 RMS(Int)= 0.00013583 Iteration 2 RMS(Cart)= 0.00014667 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80219 -0.00005 0.00059 -0.00054 0.00005 3.80224 R2 3.80224 -0.00007 0.00061 -0.00066 -0.00004 3.80219 R3 3.88880 -0.00003 0.00005 -0.00028 -0.00023 3.88857 R4 3.88879 -0.00003 0.00005 -0.00027 -0.00021 3.88858 R5 4.74545 0.00011 -0.00024 0.00115 0.00091 4.74636 R6 4.74536 0.00012 -0.00030 0.00144 0.00115 4.74651 R7 2.22179 -0.00010 -0.00003 -0.00013 -0.00016 2.22164 R8 2.22179 -0.00009 -0.00003 -0.00012 -0.00015 2.22164 R9 2.21681 0.00004 0.00000 0.00004 0.00004 2.21686 R10 2.21681 0.00004 0.00000 0.00004 0.00004 2.21686 R11 4.23287 -0.00001 -0.00014 0.00010 -0.00004 4.23283 R12 4.23255 -0.00002 0.00006 -0.00024 -0.00018 4.23237 R13 4.22647 -0.00003 -0.00039 -0.00015 -0.00054 4.22592 R14 4.23254 -0.00002 0.00005 -0.00019 -0.00014 4.23240 R15 4.22646 -0.00003 -0.00039 -0.00015 -0.00053 4.22593 R16 4.23287 -0.00001 -0.00014 0.00008 -0.00006 4.23282 A1 1.52134 -0.00020 0.00073 -0.00142 -0.00069 1.52066 A2 1.56553 0.00004 0.00034 0.00021 0.00055 1.56608 A3 1.55519 0.00001 -0.00067 0.00045 -0.00022 1.55497 A4 1.55789 0.00022 0.00055 0.00186 0.00241 1.56030 A5 1.55557 -0.00006 -0.00042 -0.00055 -0.00097 1.55461 A6 1.56593 -0.00003 0.00056 -0.00078 -0.00022 1.56570 A7 1.55803 0.00013 0.00064 0.00131 0.00194 1.55997 A8 1.60501 -0.00006 0.00155 -0.00154 0.00001 1.60502 A9 1.55580 0.00008 -0.00144 0.00187 0.00044 1.55624 A10 1.55622 0.00001 -0.00118 0.00079 -0.00038 1.55583 A11 1.60460 0.00000 0.00130 -0.00048 0.00081 1.60542 A12 1.64676 -0.00016 -0.00181 -0.00182 -0.00363 1.64313 A13 2.01936 0.00026 -0.00087 0.00235 0.00147 2.02082 A14 2.07224 -0.00036 -0.00175 -0.00267 -0.00442 2.06782 A15 2.09461 0.00039 0.00219 0.00175 0.00394 2.09856 A16 1.72512 0.00002 0.00029 0.00023 0.00052 1.72563 A17 1.73746 -0.00037 0.00023 -0.00144 -0.00122 1.73624 A18 1.74859 -0.00001 -0.00005 -0.00051 -0.00056 1.74804 A19 2.07220 -0.00035 -0.00177 -0.00258 -0.00434 2.06786 A20 2.09465 0.00038 0.00220 0.00174 0.00394 2.09859 A21 2.01937 0.00025 -0.00086 0.00227 0.00140 2.02077 A22 1.74856 -0.00001 -0.00007 -0.00042 -0.00048 1.74808 A23 1.72513 0.00001 0.00030 0.00017 0.00047 1.72560 A24 1.73747 -0.00036 0.00023 -0.00149 -0.00126 1.73621 A25 3.17696 0.00012 0.00130 0.00017 0.00147 3.17842 A26 3.17634 0.00019 0.00110 0.00226 0.00337 3.17970 A27 3.16602 0.00001 0.00113 -0.00150 -0.00037 3.16565 A28 3.16495 -0.00007 0.00109 -0.00345 -0.00236 3.16259 A29 3.13398 -0.00008 0.00065 -0.00239 -0.00174 3.13224 A30 3.13393 -0.00007 0.00062 -0.00229 -0.00167 3.13226 A31 3.11044 -0.00014 0.00136 -0.00411 -0.00275 3.10769 A32 3.17521 0.00016 -0.00129 0.00489 0.00361 3.17882 D1 0.45587 0.00001 -0.00417 -0.01029 -0.01445 0.44142 D2 2.50281 -0.00004 -0.00596 -0.01014 -0.01610 2.48671 D3 -1.62773 -0.00004 -0.00561 -0.01193 -0.01754 -1.64526 D4 2.01100 -0.00004 -0.00458 -0.01077 -0.01535 1.99564 D5 -2.22525 -0.00009 -0.00638 -0.01062 -0.01700 -2.24225 D6 -0.07260 -0.00009 -0.00603 -0.01241 -0.01844 -0.09104 D7 -1.11024 0.00004 -0.00473 -0.00947 -0.01420 -1.12444 D8 0.93670 -0.00002 -0.00653 -0.00932 -0.01585 0.92085 D9 3.08935 -0.00001 -0.00617 -0.01111 -0.01729 3.07206 D10 -2.71383 0.00003 -0.00596 -0.00907 -0.01503 -2.72887 D11 -0.66689 -0.00002 -0.00776 -0.00892 -0.01668 -0.68358 D12 1.48575 -0.00002 -0.00740 -0.01071 -0.01812 1.46763 D13 2.50275 -0.00005 -0.00600 -0.01010 -0.01610 2.48665 D14 -1.62784 -0.00004 -0.00568 -0.01167 -0.01735 -1.64519 D15 0.45581 0.00001 -0.00421 -0.01018 -0.01440 0.44141 D16 0.93703 -0.00008 -0.00635 -0.01026 -0.01661 0.92042 D17 3.08962 -0.00007 -0.00603 -0.01183 -0.01786 3.07176 D18 -1.10991 -0.00003 -0.00456 -0.01034 -0.01490 -1.12482 D19 -2.22569 -0.00003 -0.00667 -0.00958 -0.01625 -2.24194 D20 -0.07310 -0.00002 -0.00635 -0.01115 -0.01750 -0.09060 D21 2.01055 0.00002 -0.00488 -0.00966 -0.01454 1.99601 D22 -0.66695 -0.00002 -0.00780 -0.00889 -0.01669 -0.68364 D23 1.48564 -0.00001 -0.00749 -0.01045 -0.01794 1.46770 D24 -2.71389 0.00003 -0.00602 -0.00896 -0.01499 -2.72888 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.063454 0.001800 NO RMS Displacement 0.018697 0.001200 NO Predicted change in Energy=-1.122030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000096 1.043400 -0.000073 2 6 0 -1.340884 2.455354 0.506415 3 8 0 -2.092267 3.310498 0.800149 4 6 0 1.245641 2.545729 -0.489872 5 8 0 1.938274 3.452454 -0.773138 6 6 0 -0.724020 1.060418 -1.926124 7 8 0 -1.137552 1.111770 -3.022727 8 6 0 0.723309 1.085773 1.925931 9 8 0 1.130184 1.150666 3.024306 10 15 0 1.797601 -0.605601 -0.598606 11 15 0 -1.684971 -0.727024 0.578731 12 17 0 3.900770 0.152367 -0.459339 13 17 0 2.012322 -2.451723 0.651144 14 17 0 1.864922 -1.504774 -2.645023 15 17 0 -1.778517 -2.568713 -0.692350 16 17 0 -1.692407 -1.652172 2.614641 17 17 0 -3.833421 -0.107251 0.447401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.012056 0.000000 3 O 3.187173 1.175639 0.000000 4 C 2.012034 2.773241 3.659324 0.000000 5 O 3.187116 3.658462 4.329047 1.175640 0.000000 6 C 2.057743 2.871169 3.790451 2.854563 3.760189 7 O 3.230381 3.781720 4.512235 3.761808 4.472154 8 C 2.057747 2.855113 3.760885 2.870612 3.789762 9 O 3.230398 3.761404 4.471682 3.782721 4.513515 10 P 2.511667 4.521128 5.694156 3.201151 4.064241 11 P 2.511745 3.201742 4.064049 4.521207 5.694163 12 Cl 4.027421 5.806149 6.890326 3.574749 3.852328 13 Cl 4.085219 5.945110 7.076230 5.183073 6.073990 14 Cl 4.119045 5.990940 7.121474 4.629769 5.299381 15 Cl 4.085348 5.183609 6.073805 5.945086 7.076405 16 Cl 4.119151 4.630330 5.299091 5.991035 7.121523 17 Cl 4.027416 3.575356 3.851890 5.806346 6.890115 6 7 8 9 10 6 C 0.000000 7 O 1.173109 0.000000 8 C 4.115061 5.287031 0.000000 9 O 5.287057 6.458386 1.173109 0.000000 10 P 3.300984 4.176224 3.223063 4.081104 0.000000 11 P 3.223767 4.080604 3.301665 4.175123 3.678202 12 Cl 4.936061 5.733769 4.081301 4.561637 2.239918 13 Cl 5.144415 6.009785 3.974986 4.403098 2.239675 14 Cl 3.714787 4.000477 5.376601 6.303372 2.236262 15 Cl 3.975519 4.403117 5.144881 6.008981 4.080590 16 Cl 5.377217 6.302949 3.715689 3.998843 4.858026 17 Cl 4.082334 4.560209 4.936917 5.732379 5.748990 11 12 13 14 15 11 P 0.000000 12 Cl 5.749037 0.000000 13 Cl 4.080417 3.403042 0.000000 14 Cl 4.857904 3.415847 3.432660 0.000000 15 Cl 2.239691 6.301815 4.023571 4.268437 0.000000 16 Cl 2.236266 6.632446 4.268444 6.351408 3.432733 17 Cl 2.239911 7.791489 6.301648 6.632290 3.403007 16 17 16 Cl 0.000000 17 Cl 3.415795 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000067 1.041057 0.000069 2 6 0 -1.384022 2.499228 0.080119 3 8 0 -2.160472 3.380290 0.134730 4 6 0 1.384605 2.498780 -0.079798 5 8 0 2.160209 3.380597 -0.134258 6 6 0 -0.101472 1.070888 -2.054951 7 8 0 -0.159100 1.129553 -3.225175 8 6 0 0.102725 1.070614 2.055041 9 8 0 0.157321 1.128359 3.225455 10 15 0 1.838909 -0.669571 -0.029558 11 15 0 -1.838820 -0.669643 0.029479 12 17 0 3.823381 0.019585 0.747724 13 17 0 1.601265 -2.514591 1.217667 14 17 0 2.497078 -1.582142 -1.962146 15 17 0 -1.601290 -2.514486 -1.218059 16 17 0 -2.497114 -1.582406 1.961938 17 17 0 -3.823248 0.019708 -0.747722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316262 0.1748385 0.1495888 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 996.6398124411 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293692. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.577030602 A.U. after 17 cycles Convg = 0.7003D-08 -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 0.000289638 -0.000113814 -0.000097784 2 6 0.000162712 -0.000064213 -0.000013771 3 8 -0.000056947 0.000038013 -0.000005781 4 6 -0.000251807 0.000035867 0.000038200 5 8 0.000100994 -0.000005015 -0.000008910 6 6 -0.000101231 -0.000007947 0.000058393 7 8 0.000068011 0.000017514 -0.000052243 8 6 -0.000302644 -0.000056451 0.000092128 9 8 0.000103616 0.000043465 -0.000014155 10 15 -0.000013481 0.000092271 -0.000122959 11 15 -0.000009453 0.000133523 0.000125913 12 17 0.000038561 -0.000062617 -0.000056345 13 17 -0.000018653 -0.000005438 0.000062094 14 17 0.000053685 0.000011778 0.000002913 15 17 0.000027529 0.000004635 -0.000054372 16 17 -0.000049219 0.000004139 -0.000008506 17 17 -0.000041311 -0.000065709 0.000055187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302644 RMS 0.000093368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000236008 RMS 0.000093174 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 1 2 3 4 5 6 DE= -1.26D-05 DEPred=-1.12D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 8.10D-02 DXNew= 8.3815D-01 2.4312D-01 Trust test= 1.13D+00 RLast= 8.10D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00145 0.00230 0.03896 0.04577 0.04662 Eigenvalues --- 0.04664 0.04693 0.04699 0.04712 0.04806 Eigenvalues --- 0.05003 0.05536 0.06087 0.08154 0.08934 Eigenvalues --- 0.09433 0.09724 0.09858 0.10912 0.11596 Eigenvalues --- 0.13919 0.14191 0.15557 0.15574 0.15898 Eigenvalues --- 0.17083 0.17120 0.17175 0.17176 0.17227 Eigenvalues --- 0.17430 0.17573 0.18084 0.22578 0.25000 Eigenvalues --- 0.25000 0.25000 0.25029 0.25404 0.25448 Eigenvalues --- 0.31213 1.18187 1.18306 1.19616 1.19628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.65774630D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05203 0.11938 -0.13839 -0.06559 0.03257 Iteration 1 RMS(Cart)= 0.00973119 RMS(Int)= 0.00003518 Iteration 2 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80224 -0.00009 0.00024 -0.00075 -0.00051 3.80173 R2 3.80219 -0.00008 0.00025 -0.00069 -0.00044 3.80175 R3 3.88857 0.00001 0.00001 -0.00004 -0.00003 3.88854 R4 3.88858 0.00000 0.00002 -0.00006 -0.00004 3.88853 R5 4.74636 0.00005 0.00022 0.00048 0.00069 4.74706 R6 4.74651 0.00002 0.00021 0.00030 0.00050 4.74701 R7 2.22164 0.00006 -0.00002 0.00000 -0.00001 2.22162 R8 2.22164 0.00006 -0.00002 0.00000 -0.00001 2.22162 R9 2.21686 0.00003 0.00000 0.00003 0.00003 2.21689 R10 2.21686 0.00003 0.00000 0.00003 0.00003 2.21689 R11 4.23283 0.00001 -0.00009 0.00018 0.00009 4.23292 R12 4.23237 0.00004 -0.00003 0.00014 0.00012 4.23249 R13 4.22592 -0.00001 -0.00016 0.00000 -0.00016 4.22576 R14 4.23240 0.00003 -0.00003 0.00009 0.00006 4.23247 R15 4.22593 -0.00001 -0.00016 -0.00002 -0.00018 4.22575 R16 4.23282 0.00002 -0.00009 0.00021 0.00012 4.23294 A1 1.52066 -0.00024 0.00002 -0.00107 -0.00105 1.51961 A2 1.56608 -0.00002 0.00009 -0.00039 -0.00030 1.56578 A3 1.55497 -0.00007 -0.00032 -0.00018 -0.00050 1.55447 A4 1.56030 -0.00005 0.00021 0.00059 0.00081 1.56111 A5 1.55461 0.00000 -0.00027 0.00024 -0.00002 1.55458 A6 1.56570 0.00006 0.00014 0.00010 0.00024 1.56594 A7 1.55997 0.00010 0.00023 0.00103 0.00126 1.56123 A8 1.60502 -0.00004 0.00059 -0.00123 -0.00064 1.60439 A9 1.55624 0.00006 -0.00042 0.00133 0.00091 1.55714 A10 1.55583 0.00014 -0.00036 0.00182 0.00146 1.55729 A11 1.60542 -0.00013 0.00053 -0.00171 -0.00118 1.60424 A12 1.64313 0.00019 -0.00042 -0.00065 -0.00107 1.64206 A13 2.02082 0.00022 -0.00024 0.00207 0.00183 2.02265 A14 2.06782 -0.00018 -0.00067 -0.00154 -0.00221 2.06561 A15 2.09856 0.00008 0.00097 0.00022 0.00119 2.09975 A16 1.72563 -0.00003 -0.00006 0.00037 0.00031 1.72595 A17 1.73624 -0.00019 -0.00012 -0.00100 -0.00113 1.73511 A18 1.74804 0.00006 0.00006 -0.00021 -0.00015 1.74789 A19 2.06786 -0.00019 -0.00067 -0.00162 -0.00229 2.06556 A20 2.09859 0.00008 0.00097 0.00020 0.00117 2.09975 A21 2.02077 0.00023 -0.00023 0.00216 0.00192 2.02269 A22 1.74808 0.00007 0.00005 -0.00028 -0.00022 1.74786 A23 1.72560 -0.00003 -0.00006 0.00041 0.00036 1.72596 A24 1.73621 -0.00019 -0.00012 -0.00095 -0.00107 1.73514 A25 3.17842 -0.00003 0.00033 0.00007 0.00040 3.17882 A26 3.17970 -0.00018 0.00030 -0.00240 -0.00210 3.17761 A27 3.16565 0.00015 0.00032 0.00302 0.00334 3.16899 A28 3.16259 0.00023 0.00024 0.00408 0.00433 3.16692 A29 3.13224 0.00004 0.00036 0.00011 0.00046 3.13271 A30 3.13226 0.00004 0.00035 0.00016 0.00050 3.13276 A31 3.10769 0.00007 0.00041 0.00023 0.00065 3.10834 A32 3.17882 -0.00007 -0.00039 0.00013 -0.00026 3.17855 D1 0.44142 -0.00001 -0.00362 -0.00525 -0.00887 0.43255 D2 2.48671 -0.00001 -0.00447 -0.00421 -0.00867 2.47804 D3 -1.64526 -0.00001 -0.00408 -0.00593 -0.01001 -1.65528 D4 1.99564 -0.00001 -0.00389 -0.00495 -0.00884 1.98680 D5 -2.24225 -0.00001 -0.00473 -0.00392 -0.00865 -2.25090 D6 -0.09104 -0.00001 -0.00434 -0.00564 -0.00998 -0.10102 D7 -1.12444 -0.00006 -0.00377 -0.00531 -0.00908 -1.13352 D8 0.92085 -0.00006 -0.00461 -0.00427 -0.00888 0.91197 D9 3.07206 -0.00007 -0.00422 -0.00600 -0.01022 3.06184 D10 -2.72887 0.00005 -0.00428 -0.00373 -0.00801 -2.73688 D11 -0.68358 0.00005 -0.00512 -0.00270 -0.00782 -0.69140 D12 1.46763 0.00005 -0.00473 -0.00442 -0.00915 1.45848 D13 2.48665 0.00000 -0.00448 -0.00416 -0.00864 2.47801 D14 -1.64519 -0.00002 -0.00410 -0.00609 -0.01019 -1.65538 D15 0.44141 -0.00001 -0.00364 -0.00526 -0.00890 0.43252 D16 0.92042 0.00002 -0.00457 -0.00375 -0.00832 0.91210 D17 3.07176 0.00000 -0.00419 -0.00568 -0.00987 3.06189 D18 -1.12482 0.00002 -0.00373 -0.00485 -0.00858 -1.13340 D19 -2.24194 -0.00008 -0.00480 -0.00430 -0.00910 -2.25104 D20 -0.09060 -0.00009 -0.00442 -0.00623 -0.01065 -0.10125 D21 1.99601 -0.00008 -0.00396 -0.00540 -0.00936 1.98665 D22 -0.68364 0.00006 -0.00514 -0.00262 -0.00776 -0.69140 D23 1.46770 0.00005 -0.00476 -0.00455 -0.00931 1.45839 D24 -2.72888 0.00006 -0.00430 -0.00372 -0.00802 -2.73690 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.028960 0.001800 NO RMS Displacement 0.009732 0.001200 NO Predicted change in Energy=-3.809866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000181 1.044122 0.000053 2 6 0 -1.341493 2.456259 0.504078 3 8 0 -2.092990 3.311941 0.795923 4 6 0 1.245001 2.547336 -0.486985 5 8 0 1.939442 3.453098 -0.768868 6 6 0 -0.721304 1.061714 -1.927098 7 8 0 -1.130088 1.115667 -3.025374 8 6 0 0.718577 1.086669 1.927695 9 8 0 1.126424 1.154993 3.025519 10 15 0 1.797084 -0.606071 -0.597454 11 15 0 -1.684810 -0.727493 0.577637 12 17 0 3.901244 0.151990 -0.473790 13 17 0 2.016360 -2.443292 0.664670 14 17 0 1.856870 -1.520099 -2.637421 15 17 0 -1.783221 -2.560305 -0.705907 16 17 0 -1.683496 -1.667262 2.606749 17 17 0 -3.834339 -0.108099 0.462039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011788 0.000000 3 O 3.186889 1.175633 0.000000 4 C 2.011800 2.771363 3.656865 0.000000 5 O 3.186933 3.657679 4.327702 1.175632 0.000000 6 C 2.057727 2.870542 3.789444 2.854357 3.760290 7 O 3.230328 3.781391 4.511442 3.759541 4.469610 8 C 2.057724 2.854181 3.760007 2.870775 3.789717 9 O 3.230321 3.760528 4.470811 3.780260 4.509951 10 P 2.512034 4.521273 5.694295 3.203276 4.065280 11 P 2.512011 3.203054 4.065868 4.521252 5.694350 12 Cl 4.030080 5.809662 6.894077 3.576797 3.851370 13 Cl 4.082917 5.941933 7.072955 5.179544 6.068638 14 Cl 4.120696 5.992492 7.123050 4.641420 5.313285 15 Cl 4.082830 5.179295 6.069161 5.941889 7.072708 16 Cl 4.120681 4.641295 5.314060 5.992505 7.123101 17 Cl 4.030113 3.576588 3.852330 5.809619 6.894476 6 7 8 9 10 6 C 0.000000 7 O 1.173126 0.000000 8 C 4.115011 5.286899 0.000000 9 O 5.286891 6.458073 1.173126 0.000000 10 P 3.300264 4.174628 3.225666 4.083756 0.000000 11 P 3.225416 4.084929 3.300017 4.175993 3.676843 12 Cl 4.930279 5.723072 4.095134 4.577205 2.239964 13 Cl 5.147537 6.015210 3.967380 4.394684 2.239736 14 Cl 3.717162 4.002460 5.378776 6.305439 2.236177 15 Cl 3.967114 4.395370 5.147356 6.016062 4.080364 16 Cl 5.378559 6.306486 3.716881 4.004515 4.848451 17 Cl 4.094805 4.579588 4.929976 5.725032 5.751819 11 12 13 14 15 11 P 0.000000 12 Cl 5.751782 0.000000 13 Cl 4.080466 3.403582 0.000000 14 Cl 4.848538 3.414183 3.432423 0.000000 15 Cl 2.239725 6.302663 4.040914 4.250062 0.000000 16 Cl 2.236171 6.632399 4.250038 6.329073 3.432369 17 Cl 2.239974 7.796323 6.302766 6.632514 3.403600 16 17 16 Cl 0.000000 17 Cl 3.414219 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 0.000036 1.042330 0.000003 2 6 0 1.383500 2.500855 -0.077615 3 8 0 2.159353 3.382545 -0.130395 4 6 0 -1.383509 2.500790 0.077694 5 8 0 -2.160479 3.381494 0.130494 6 6 0 0.098637 1.072406 2.055146 7 8 0 0.151295 1.133376 3.225503 8 6 0 -0.098160 1.072440 -2.055156 9 8 0 -0.154122 1.133706 -3.225344 10 15 0 -1.838017 -0.669700 0.028775 11 15 0 1.838374 -0.669360 -0.028810 12 17 0 -3.828373 0.019277 -0.733611 13 17 0 -1.601176 -2.505730 -1.231907 14 17 0 -2.486193 -1.597132 1.957564 15 17 0 1.601766 -2.505415 1.231860 16 17 0 2.486611 -1.596763 -1.957585 17 17 0 3.828655 0.019888 0.733557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315149 0.1749313 0.1495841 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 996.6123250904 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= 12229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293692. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.577033226 A.U. after 17 cycles Convg = 0.7063D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. 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 -0.000214882 -0.000209584 0.000072548 2 6 0.000085783 -0.000080635 0.000000279 3 8 -0.000073138 0.000058167 0.000006385 4 6 -0.000002830 -0.000177775 -0.000018276 5 8 0.000025868 0.000104619 0.000005808 6 6 0.000192946 0.000165896 -0.000091435 7 8 -0.000067153 -0.000073787 0.000029610 8 6 0.000130355 0.000179209 -0.000031071 9 8 -0.000080516 -0.000083318 0.000028391 10 15 0.000037926 0.000102599 -0.000076287 11 15 -0.000033685 0.000072788 0.000074408 12 17 0.000006250 -0.000037422 -0.000017172 13 17 -0.000001474 -0.000019665 0.000047978 14 17 0.000005605 0.000028170 -0.000010537 15 17 -0.000003014 -0.000023895 -0.000052957 16 17 -0.000010028 0.000031380 0.000015093 17 17 0.000001988 -0.000036744 0.000017235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214882 RMS 0.000082995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000261784 RMS 0.000067640 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 1 2 3 4 5 6 7 DE= -2.62D-06 DEPred=-3.81D-06 R= 6.89D-01 SS= 1.41D+00 RLast= 4.52D-02 DXNew= 8.3815D-01 1.3562D-01 Trust test= 6.89D-01 RLast= 4.52D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00116 0.00230 0.03791 0.04563 0.04662 Eigenvalues --- 0.04664 0.04694 0.04699 0.04767 0.04809 Eigenvalues --- 0.05387 0.05527 0.07561 0.08111 0.08770 Eigenvalues --- 0.09437 0.09726 0.09912 0.10977 0.13619 Eigenvalues --- 0.13774 0.13931 0.15550 0.15563 0.15647 Eigenvalues --- 0.17084 0.17129 0.17175 0.17179 0.17234 Eigenvalues --- 0.17547 0.17616 0.18080 0.22163 0.24999 Eigenvalues --- 0.25000 0.25000 0.25022 0.25509 0.25799 Eigenvalues --- 0.29928 1.18188 1.18475 1.19616 1.19637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.59684415D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82555 0.36368 -0.32166 0.07372 0.05871 Iteration 1 RMS(Cart)= 0.00265688 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80173 -0.00002 -0.00011 -0.00017 -0.00028 3.80144 R2 3.80175 -0.00004 -0.00015 -0.00017 -0.00032 3.80143 R3 3.88854 0.00001 -0.00006 0.00014 0.00009 3.88863 R4 3.88853 0.00002 -0.00005 0.00014 0.00009 3.88862 R5 4.74706 0.00000 0.00034 -0.00003 0.00030 4.74736 R6 4.74701 0.00001 0.00043 -0.00012 0.00031 4.74732 R7 2.22162 0.00009 -0.00002 0.00008 0.00007 2.22169 R8 2.22162 0.00009 -0.00001 0.00008 0.00007 2.22169 R9 2.21689 -0.00001 0.00000 0.00000 0.00000 2.21689 R10 2.21689 -0.00001 0.00000 0.00000 0.00000 2.21689 R11 4.23292 -0.00001 0.00000 -0.00001 -0.00002 4.23290 R12 4.23249 0.00004 -0.00009 0.00030 0.00021 4.23270 R13 4.22576 0.00000 0.00008 -0.00003 0.00005 4.22581 R14 4.23247 0.00005 -0.00008 0.00029 0.00022 4.23269 R15 4.22575 0.00000 0.00008 -0.00003 0.00005 4.22580 R16 4.23294 -0.00001 -0.00001 -0.00002 -0.00003 4.23291 A1 1.51961 0.00001 -0.00026 -0.00001 -0.00027 1.51934 A2 1.56578 0.00001 0.00001 -0.00025 -0.00024 1.56554 A3 1.55447 -0.00001 0.00026 -0.00036 -0.00010 1.55437 A4 1.56111 -0.00005 0.00001 -0.00018 -0.00017 1.56094 A5 1.55458 -0.00006 -0.00003 -0.00018 -0.00021 1.55438 A6 1.56594 -0.00005 -0.00028 -0.00008 -0.00037 1.56557 A7 1.56123 -0.00014 -0.00018 -0.00006 -0.00024 1.56099 A8 1.60439 -0.00007 -0.00045 -0.00042 -0.00086 1.60352 A9 1.55714 0.00012 0.00047 0.00083 0.00129 1.55843 A10 1.55729 0.00006 0.00015 0.00101 0.00115 1.55845 A11 1.60424 -0.00001 -0.00014 -0.00060 -0.00074 1.60350 A12 1.64206 0.00017 0.00042 0.00020 0.00062 1.64268 A13 2.02265 0.00012 0.00027 0.00077 0.00104 2.02370 A14 2.06561 -0.00006 0.00034 -0.00056 -0.00023 2.06538 A15 2.09975 -0.00004 -0.00028 -0.00019 -0.00047 2.09928 A16 1.72595 -0.00003 -0.00021 0.00014 -0.00007 1.72587 A17 1.73511 -0.00005 -0.00023 -0.00034 -0.00057 1.73455 A18 1.74789 0.00007 0.00002 0.00022 0.00024 1.74812 A19 2.06556 -0.00005 0.00037 -0.00057 -0.00020 2.06536 A20 2.09975 -0.00005 -0.00028 -0.00020 -0.00047 2.09928 A21 2.02269 0.00011 0.00024 0.00077 0.00101 2.02370 A22 1.74786 0.00007 0.00005 0.00021 0.00026 1.74812 A23 1.72596 -0.00003 -0.00023 0.00015 -0.00007 1.72589 A24 1.73514 -0.00005 -0.00025 -0.00033 -0.00058 1.73456 A25 3.17882 -0.00003 0.00034 0.00000 0.00034 3.17916 A26 3.17761 0.00011 0.00122 0.00039 0.00161 3.17922 A27 3.16899 -0.00023 -0.00076 -0.00153 -0.00229 3.16670 A28 3.16692 -0.00026 -0.00132 -0.00093 -0.00224 3.16468 A29 3.13271 0.00003 -0.00055 0.00154 0.00099 3.13370 A30 3.13276 0.00003 -0.00053 0.00145 0.00091 3.13367 A31 3.10834 0.00000 -0.00118 0.00159 0.00042 3.10875 A32 3.17855 0.00000 0.00122 -0.00168 -0.00046 3.17809 D1 0.43255 -0.00001 -0.00016 -0.00224 -0.00241 0.43014 D2 2.47804 -0.00001 0.00006 -0.00186 -0.00180 2.47623 D3 -1.65528 0.00000 0.00015 -0.00231 -0.00215 -1.65743 D4 1.98680 -0.00008 -0.00019 -0.00242 -0.00261 1.98419 D5 -2.25090 -0.00007 0.00003 -0.00204 -0.00201 -2.25291 D6 -0.10102 -0.00007 0.00013 -0.00248 -0.00236 -0.10338 D7 -1.13352 0.00003 0.00012 -0.00215 -0.00203 -1.13555 D8 0.91197 0.00004 0.00034 -0.00177 -0.00143 0.91054 D9 3.06184 0.00004 0.00044 -0.00221 -0.00177 3.06007 D10 -2.73688 0.00004 0.00025 -0.00162 -0.00136 -2.73825 D11 -0.69140 0.00005 0.00047 -0.00123 -0.00076 -0.69215 D12 1.45848 0.00005 0.00057 -0.00168 -0.00111 1.45737 D13 2.47801 -0.00001 0.00006 -0.00190 -0.00184 2.47617 D14 -1.65538 0.00000 0.00024 -0.00237 -0.00213 -1.65751 D15 0.43252 -0.00001 -0.00014 -0.00230 -0.00244 0.43008 D16 0.91210 -0.00002 0.00005 -0.00164 -0.00159 0.91051 D17 3.06189 -0.00001 0.00023 -0.00211 -0.00188 3.06001 D18 -1.13340 -0.00002 -0.00014 -0.00205 -0.00219 -1.13559 D19 -2.25104 -0.00002 0.00032 -0.00226 -0.00194 -2.25297 D20 -0.10125 -0.00001 0.00050 -0.00273 -0.00222 -0.10347 D21 1.98665 -0.00002 0.00013 -0.00266 -0.00253 1.98412 D22 -0.69140 0.00004 0.00047 -0.00128 -0.00081 -0.69221 D23 1.45839 0.00005 0.00065 -0.00175 -0.00110 1.45729 D24 -2.73690 0.00004 0.00028 -0.00169 -0.00141 -2.73831 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008853 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-1.280324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000040 1.043923 -0.000030 2 6 0 -1.341476 2.456251 0.502316 3 8 0 -2.093207 3.312417 0.792271 4 6 0 1.245634 2.547099 -0.485438 5 8 0 1.939298 3.454174 -0.765156 6 6 0 -0.718853 1.062243 -1.928057 7 8 0 -1.127935 1.114475 -3.026304 8 6 0 0.716868 1.087043 1.928369 9 8 0 1.122116 1.153604 3.027262 10 15 0 1.797659 -0.605872 -0.598246 11 15 0 -1.685110 -0.727177 0.578326 12 17 0 3.902309 0.151426 -0.478475 13 17 0 2.018375 -2.442337 0.664922 14 17 0 1.854963 -1.520804 -2.637907 15 17 0 -1.785270 -2.559337 -0.706215 16 17 0 -1.681335 -1.667593 2.607166 17 17 0 -3.834997 -0.108364 0.466661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011637 0.000000 3 O 3.186768 1.175668 0.000000 4 C 2.011632 2.770749 3.655970 0.000000 5 O 3.186761 3.655928 4.325132 1.175668 0.000000 6 C 2.057773 2.870127 3.788445 2.853972 3.760244 7 O 3.230424 3.781153 4.510456 3.760617 4.471565 8 C 2.057771 2.853968 3.760257 2.870161 3.788498 9 O 3.230416 3.760522 4.471462 3.781025 4.510304 10 P 2.512194 4.521283 5.694328 3.202917 4.065942 11 P 2.512175 3.202823 4.065788 4.521254 5.694293 12 Cl 4.031522 5.811321 6.895860 3.577320 3.852758 13 Cl 4.082872 5.942322 7.073791 5.178313 6.067966 14 Cl 4.120310 5.991259 7.121390 4.642438 5.316456 15 Cl 4.082831 5.178187 6.067765 5.942290 7.073768 16 Cl 4.120293 4.642411 5.316389 5.991242 7.121378 17 Cl 4.031510 3.577173 3.852479 5.811264 6.895761 6 7 8 9 10 6 C 0.000000 7 O 1.173125 0.000000 8 C 4.115085 5.287043 0.000000 9 O 5.287031 6.458322 1.173126 0.000000 10 P 3.299066 4.173028 3.227669 4.086125 0.000000 11 P 3.227635 4.086011 3.299016 4.173146 3.678141 12 Cl 4.928084 5.720337 4.100648 4.585196 2.239954 13 Cl 5.147623 6.014592 3.968216 4.394851 2.239846 14 Cl 3.714908 3.999153 5.380241 6.307429 2.236203 15 Cl 3.968121 4.394519 5.147602 6.014788 4.082287 16 Cl 5.380206 6.307308 3.714857 3.999371 4.848228 17 Cl 4.100652 4.585228 4.927987 5.720334 5.753986 11 12 13 14 15 11 P 0.000000 12 Cl 5.753958 0.000000 13 Cl 4.082288 3.403552 0.000000 14 Cl 4.848311 3.413375 3.432871 0.000000 15 Cl 2.239841 6.304654 4.044925 4.249857 0.000000 16 Cl 2.236199 6.633784 4.249751 6.327538 3.432856 17 Cl 2.239958 7.799146 6.304657 6.633926 3.403569 16 17 16 Cl 0.000000 17 Cl 3.413388 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 1.042142 0.000020 2 6 0 1.383438 2.500646 -0.074865 3 8 0 2.159094 3.382701 -0.125174 4 6 0 -1.383257 2.500768 0.074977 5 8 0 -2.158777 3.382940 0.125353 6 6 0 0.094630 1.072840 2.055388 7 8 0 0.146747 1.132087 3.225856 8 6 0 -0.094541 1.072919 -2.055347 9 8 0 -0.146736 1.132529 -3.225794 10 15 0 -1.838880 -0.669228 0.027933 11 15 0 1.838836 -0.669289 -0.027966 12 17 0 -3.830175 0.019252 -0.732419 13 17 0 -1.602422 -2.504573 -1.234014 14 17 0 -2.486194 -1.597394 1.956688 15 17 0 1.602321 -2.504611 1.233991 16 17 0 2.486012 -1.597508 -1.956738 17 17 0 3.830195 0.019109 0.732303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315304 0.1748722 0.1495520 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 996.5811691446 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= 12229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293692. 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) = -623.577034523 A.U. after 10 cycles Convg = 0.4947D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. 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 -0.000011869 0.000027948 0.000001623 2 6 0.000007021 -0.000013726 -0.000027920 3 8 -0.000033161 0.000012331 0.000021383 4 6 -0.000004586 -0.000013097 0.000029108 5 8 0.000034382 0.000013901 -0.000021546 6 6 0.000001443 -0.000092411 -0.000017639 7 8 0.000011081 0.000036610 0.000015287 8 6 0.000018108 -0.000072960 0.000012672 9 8 -0.000018692 0.000024905 -0.000012863 10 15 0.000029866 0.000045568 -0.000045052 11 15 -0.000032901 0.000041021 0.000044799 12 17 -0.000011098 -0.000009684 0.000002222 13 17 -0.000005687 -0.000011704 0.000028953 14 17 -0.000007194 0.000016673 -0.000001548 15 17 0.000005397 -0.000012301 -0.000030248 16 17 0.000005423 0.000017235 0.000002885 17 17 0.000012469 -0.000010310 -0.000002116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092411 RMS 0.000026955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064535 RMS 0.000027446 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 1 2 3 4 5 6 7 8 DE= -1.30D-06 DEPred=-1.28D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 1.05D-02 DXNew= 8.3815D-01 3.1599D-02 Trust test= 1.01D+00 RLast= 1.05D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00128 0.00230 0.03586 0.04627 0.04662 Eigenvalues --- 0.04667 0.04696 0.04716 0.04812 0.04859 Eigenvalues --- 0.05520 0.05807 0.07223 0.08193 0.09435 Eigenvalues --- 0.09635 0.09723 0.10146 0.11255 0.13507 Eigenvalues --- 0.13927 0.15044 0.15558 0.15619 0.15713 Eigenvalues --- 0.17082 0.17085 0.17175 0.17180 0.17214 Eigenvalues --- 0.17586 0.17707 0.18153 0.21812 0.23251 Eigenvalues --- 0.25000 0.25000 0.25001 0.25471 0.25843 Eigenvalues --- 0.31280 1.18030 1.18188 1.19616 1.19673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.36035137D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95674 0.09203 -0.05013 -0.03949 0.04085 Iteration 1 RMS(Cart)= 0.00092078 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80144 0.00001 -0.00006 0.00011 0.00005 3.80149 R2 3.80143 0.00002 -0.00006 0.00011 0.00006 3.80149 R3 3.88863 0.00000 -0.00001 0.00001 0.00001 3.88863 R4 3.88862 0.00000 -0.00001 0.00003 0.00002 3.88864 R5 4.74736 -0.00002 -0.00003 -0.00003 -0.00006 4.74730 R6 4.74732 -0.00001 -0.00003 0.00002 -0.00002 4.74731 R7 2.22169 0.00004 0.00000 0.00004 0.00004 2.22173 R8 2.22169 0.00004 0.00000 0.00004 0.00004 2.22173 R9 2.21689 -0.00002 0.00000 -0.00002 -0.00001 2.21687 R10 2.21689 -0.00002 0.00000 -0.00002 -0.00001 2.21687 R11 4.23290 -0.00001 0.00003 -0.00012 -0.00009 4.23281 R12 4.23270 0.00002 0.00000 0.00016 0.00016 4.23286 R13 4.22581 0.00000 0.00002 -0.00003 -0.00001 4.22580 R14 4.23269 0.00003 0.00000 0.00018 0.00017 4.23286 R15 4.22580 0.00000 0.00001 -0.00002 0.00000 4.22580 R16 4.23291 -0.00001 0.00003 -0.00013 -0.00010 4.23280 A1 1.51934 0.00005 -0.00008 0.00022 0.00015 1.51948 A2 1.56554 0.00002 -0.00002 0.00008 0.00006 1.56561 A3 1.55437 0.00003 0.00004 0.00018 0.00022 1.55459 A4 1.56094 -0.00005 0.00004 -0.00028 -0.00025 1.56069 A5 1.55438 0.00002 0.00004 0.00015 0.00019 1.55457 A6 1.56557 0.00001 -0.00001 0.00001 -0.00001 1.56556 A7 1.56099 -0.00006 0.00005 -0.00037 -0.00031 1.56068 A8 1.60352 -0.00004 -0.00011 -0.00042 -0.00053 1.60299 A9 1.55843 0.00000 0.00009 0.00022 0.00031 1.55874 A10 1.55845 0.00000 0.00010 0.00016 0.00026 1.55870 A11 1.60350 -0.00004 -0.00012 -0.00036 -0.00048 1.60302 A12 1.64268 0.00006 -0.00002 0.00041 0.00039 1.64307 A13 2.02370 0.00003 0.00011 0.00021 0.00032 2.02401 A14 2.06538 -0.00004 -0.00001 -0.00011 -0.00012 2.06526 A15 2.09928 -0.00003 -0.00009 -0.00017 -0.00026 2.09902 A16 1.72587 0.00000 0.00004 -0.00010 -0.00005 1.72582 A17 1.73455 0.00000 -0.00001 -0.00010 -0.00011 1.73443 A18 1.74812 0.00005 -0.00004 0.00028 0.00024 1.74837 A19 2.06536 -0.00004 -0.00001 -0.00009 -0.00010 2.06526 A20 2.09928 -0.00003 -0.00009 -0.00017 -0.00026 2.09902 A21 2.02370 0.00003 0.00011 0.00020 0.00031 2.02401 A22 1.74812 0.00005 -0.00004 0.00030 0.00026 1.74837 A23 1.72589 0.00000 0.00005 -0.00011 -0.00006 1.72582 A24 1.73456 0.00000 -0.00001 -0.00012 -0.00013 1.73443 A25 3.17916 -0.00004 -0.00028 -0.00030 -0.00058 3.17858 A26 3.17922 -0.00005 -0.00045 0.00013 -0.00032 3.17890 A27 3.16670 0.00006 0.00008 0.00066 0.00075 3.16744 A28 3.16468 0.00002 0.00014 -0.00023 -0.00009 3.16459 A29 3.13370 -0.00002 -0.00010 0.00009 -0.00001 3.13369 A30 3.13367 -0.00002 -0.00009 0.00007 -0.00002 3.13365 A31 3.10875 -0.00004 -0.00007 -0.00064 -0.00071 3.10804 A32 3.17809 0.00004 0.00009 0.00063 0.00073 3.17882 D1 0.43014 -0.00001 0.00017 -0.00049 -0.00032 0.42983 D2 2.47623 -0.00001 0.00032 -0.00054 -0.00021 2.47602 D3 -1.65743 -0.00001 0.00016 -0.00038 -0.00022 -1.65765 D4 1.98419 0.00002 0.00022 -0.00034 -0.00013 1.98406 D5 -2.25291 0.00001 0.00037 -0.00039 -0.00002 -2.25293 D6 -0.10338 0.00001 0.00021 -0.00024 -0.00003 -0.10341 D7 -1.13555 -0.00002 0.00019 -0.00050 -0.00031 -1.13586 D8 0.91054 -0.00002 0.00034 -0.00055 -0.00021 0.91034 D9 3.06007 -0.00002 0.00018 -0.00039 -0.00021 3.05985 D10 -2.73825 0.00002 0.00030 -0.00014 0.00015 -2.73809 D11 -0.69215 0.00002 0.00045 -0.00019 0.00026 -0.69190 D12 1.45737 0.00002 0.00029 -0.00004 0.00025 1.45762 D13 2.47617 -0.00001 0.00033 -0.00052 -0.00019 2.47598 D14 -1.65751 -0.00001 0.00016 -0.00032 -0.00016 -1.65767 D15 0.43008 -0.00001 0.00018 -0.00046 -0.00028 0.42979 D16 0.91051 -0.00002 0.00035 -0.00061 -0.00025 0.91026 D17 3.06001 -0.00002 0.00018 -0.00041 -0.00022 3.05979 D18 -1.13559 -0.00002 0.00020 -0.00055 -0.00035 -1.13593 D19 -2.25297 0.00002 0.00037 -0.00034 0.00003 -2.25294 D20 -0.10347 0.00002 0.00020 -0.00015 0.00006 -0.10342 D21 1.98412 0.00002 0.00022 -0.00029 -0.00007 1.98405 D22 -0.69221 0.00002 0.00046 -0.00019 0.00026 -0.69194 D23 1.45729 0.00002 0.00029 0.00000 0.00029 1.45758 D24 -2.73831 0.00002 0.00031 -0.00014 0.00017 -2.73814 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002387 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-2.070563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000034 1.043806 -0.000048 2 6 0 -1.341770 2.456089 0.501761 3 8 0 -2.094144 3.311769 0.791571 4 6 0 1.246002 2.546867 -0.484976 5 8 0 1.940163 3.453643 -0.764519 6 6 0 -0.718211 1.061770 -1.928323 7 8 0 -1.126712 1.114859 -3.026737 8 6 0 0.716374 1.086625 1.928548 9 8 0 1.120853 1.153409 3.027703 10 15 0 1.797806 -0.605596 -0.598759 11 15 0 -1.685275 -0.726945 0.578878 12 17 0 3.902546 0.151365 -0.479393 13 17 0 2.018677 -2.442301 0.664184 14 17 0 1.854596 -1.519782 -2.638764 15 17 0 -1.785555 -2.559431 -0.705349 16 17 0 -1.681070 -1.666455 2.608134 17 17 0 -3.835234 -0.108523 0.467554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011664 0.000000 3 O 3.186832 1.175689 0.000000 4 C 2.011661 2.771002 3.656667 0.000000 5 O 3.186821 3.656455 4.326335 1.175690 0.000000 6 C 2.057776 2.870236 3.788602 2.854276 3.760644 7 O 3.230395 3.780931 4.510189 3.760447 4.471382 8 C 2.057780 2.854314 3.760717 2.870176 3.788541 9 O 3.230406 3.760568 4.471578 3.781045 4.510354 10 P 2.512164 4.521282 5.694387 3.202415 4.065116 11 P 2.512167 3.202444 4.064926 4.521284 5.694368 12 Cl 4.031851 5.811821 6.896651 3.577106 3.851919 13 Cl 4.082777 5.942491 7.073955 5.177778 6.067084 14 Cl 4.119976 5.990592 7.120648 4.641856 5.315549 15 Cl 4.082780 5.177789 6.066876 5.942489 7.074003 16 Cl 4.119981 4.641907 5.315379 5.990590 7.120641 17 Cl 4.031848 3.577117 3.851594 5.811830 6.896538 6 7 8 9 10 6 C 0.000000 7 O 1.173118 0.000000 8 C 4.115106 5.287022 0.000000 9 O 5.287035 6.458272 1.173118 0.000000 10 P 3.298210 4.172271 3.228062 4.087003 0.000000 11 P 3.228122 4.087137 3.298267 4.172150 3.678778 12 Cl 4.927436 5.719328 4.101778 4.587115 2.239904 13 Cl 5.146859 6.014130 3.968365 4.395616 2.239931 14 Cl 3.713283 3.997506 5.380450 6.308183 2.236197 15 Cl 3.968373 4.395830 5.146919 6.013989 4.082806 16 Cl 5.380498 6.308311 3.713358 3.997305 4.848934 17 Cl 4.101908 4.587246 4.927476 5.719234 5.754585 11 12 13 14 15 11 P 0.000000 12 Cl 5.754573 0.000000 13 Cl 4.082767 3.403502 0.000000 14 Cl 4.848968 3.413168 3.433282 0.000000 15 Cl 2.239933 6.305074 4.044938 4.250843 0.000000 16 Cl 2.236198 6.634310 4.250766 6.328696 3.433292 17 Cl 2.239903 7.799839 6.305035 6.634383 3.403504 16 17 16 Cl 0.000000 17 Cl 3.413160 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000001 1.041942 -0.000033 2 6 0 1.383538 2.500425 -0.073819 3 8 0 2.159785 3.382024 -0.123517 4 6 0 -1.383537 2.500426 0.073635 5 8 0 -2.159504 3.382275 0.123288 6 6 0 0.093026 1.072419 2.055414 7 8 0 0.143995 1.132591 3.225878 8 6 0 -0.093123 1.072279 -2.055480 9 8 0 -0.144000 1.132050 -3.225969 10 15 0 -1.839192 -0.669072 0.027624 11 15 0 1.839171 -0.669103 -0.027577 12 17 0 -3.830363 0.018976 -0.733296 13 17 0 -1.602359 -2.504753 -1.233913 14 17 0 -2.486980 -1.596342 1.956645 15 17 0 1.602352 -2.504655 1.234154 16 17 0 2.486900 -1.596563 -1.956526 17 17 0 3.830371 0.018999 0.733214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315702 0.1748355 0.1495480 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 996.5785951727 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= 12229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293692. 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) = -623.577034777 A.U. after 9 cycles Convg = 0.6699D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. 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 0.000024587 -0.000009034 -0.000002341 2 6 -0.000034416 -0.000020868 0.000001343 3 8 0.000011347 0.000002281 -0.000000077 4 6 0.000014592 0.000001911 -0.000001276 5 8 0.000000346 -0.000008792 -0.000001632 6 6 -0.000003140 0.000016844 -0.000001419 7 8 0.000002211 -0.000011875 0.000003788 8 6 -0.000018100 -0.000003124 0.000009002 9 8 0.000005848 -0.000000741 -0.000008146 10 15 0.000019178 0.000018156 -0.000021609 11 15 -0.000022723 0.000020946 0.000022730 12 17 -0.000007158 -0.000001490 0.000005865 13 17 -0.000004939 -0.000008440 0.000013225 14 17 -0.000007133 0.000006352 0.000005151 15 17 0.000006324 -0.000007031 -0.000012511 16 17 0.000007269 0.000006490 -0.000005946 17 17 0.000005906 -0.000001584 -0.000006148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034416 RMS 0.000011951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000053291 RMS 0.000011717 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 1 2 3 4 5 6 7 8 9 DE= -2.54D-07 DEPred=-2.07D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.20D-03 DXMaxT set to 4.98D-01 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00134 0.00230 0.03749 0.04612 0.04659 Eigenvalues --- 0.04662 0.04693 0.04744 0.04814 0.05160 Eigenvalues --- 0.05519 0.06286 0.07078 0.08132 0.09437 Eigenvalues --- 0.09608 0.09722 0.09893 0.11623 0.13341 Eigenvalues --- 0.13936 0.15037 0.15499 0.15559 0.15669 Eigenvalues --- 0.16769 0.17085 0.17175 0.17182 0.17208 Eigenvalues --- 0.17471 0.17593 0.18237 0.19986 0.22613 Eigenvalues --- 0.25000 0.25000 0.25001 0.25487 0.25741 Eigenvalues --- 0.31798 1.18188 1.18284 1.19616 1.19632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.49893657D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01660 0.00965 -0.02180 -0.03427 0.02982 Iteration 1 RMS(Cart)= 0.00053406 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80149 0.00000 -0.00001 0.00004 0.00002 3.80152 R2 3.80149 0.00000 -0.00001 0.00004 0.00004 3.80152 R3 3.88863 0.00000 0.00001 -0.00002 -0.00001 3.88862 R4 3.88864 0.00000 0.00001 -0.00003 -0.00002 3.88862 R5 4.74730 -0.00001 -0.00002 -0.00009 -0.00011 4.74719 R6 4.74731 -0.00001 -0.00002 -0.00009 -0.00011 4.74720 R7 2.22173 -0.00001 0.00001 0.00000 0.00000 2.22174 R8 2.22173 -0.00001 0.00001 0.00000 0.00000 2.22174 R9 2.21687 0.00000 0.00000 -0.00001 -0.00001 2.21686 R10 2.21687 -0.00001 0.00000 -0.00001 -0.00001 2.21686 R11 4.23281 -0.00001 0.00000 -0.00006 -0.00006 4.23274 R12 4.23286 0.00001 0.00001 0.00009 0.00011 4.23296 R13 4.22580 -0.00001 0.00002 -0.00006 -0.00004 4.22576 R14 4.23286 0.00001 0.00001 0.00009 0.00010 4.23296 R15 4.22580 -0.00001 0.00002 -0.00006 -0.00004 4.22576 R16 4.23280 -0.00001 0.00000 -0.00006 -0.00006 4.23274 A1 1.51948 0.00005 0.00001 0.00022 0.00023 1.51971 A2 1.56561 0.00000 -0.00002 0.00001 -0.00002 1.56559 A3 1.55459 0.00000 0.00001 0.00005 0.00006 1.55465 A4 1.56069 -0.00004 -0.00008 -0.00013 -0.00021 1.56048 A5 1.55457 0.00000 0.00003 0.00003 0.00006 1.55463 A6 1.56556 0.00000 0.00000 0.00003 0.00002 1.56559 A7 1.56068 -0.00002 -0.00006 -0.00011 -0.00017 1.56051 A8 1.60299 0.00000 -0.00003 -0.00006 -0.00010 1.60289 A9 1.55874 0.00000 0.00003 0.00001 0.00004 1.55878 A10 1.55870 0.00000 0.00005 0.00001 0.00006 1.55877 A11 1.60302 -0.00001 -0.00006 -0.00006 -0.00012 1.60290 A12 1.64307 0.00000 0.00013 0.00001 0.00014 1.64321 A13 2.02401 0.00000 0.00000 0.00007 0.00007 2.02408 A14 2.06526 -0.00002 0.00011 -0.00020 -0.00008 2.06518 A15 2.09902 -0.00002 -0.00013 0.00001 -0.00012 2.09891 A16 1.72582 0.00001 -0.00002 0.00001 -0.00001 1.72581 A17 1.73443 0.00001 0.00001 0.00005 0.00007 1.73450 A18 1.74837 0.00002 0.00003 0.00008 0.00011 1.74848 A19 2.06526 -0.00002 0.00011 -0.00021 -0.00009 2.06517 A20 2.09902 -0.00002 -0.00013 0.00001 -0.00012 2.09890 A21 2.02401 0.00001 0.00000 0.00009 0.00009 2.02410 A22 1.74837 0.00002 0.00002 0.00008 0.00010 1.74847 A23 1.72582 0.00001 -0.00002 0.00000 -0.00001 1.72581 A24 1.73443 0.00001 0.00002 0.00006 0.00007 1.73450 A25 3.17858 0.00002 -0.00004 0.00033 0.00029 3.17887 A26 3.17890 -0.00001 -0.00007 -0.00028 -0.00035 3.17855 A27 3.16744 -0.00002 -0.00002 -0.00036 -0.00038 3.16706 A28 3.16459 0.00002 0.00003 0.00015 0.00018 3.16476 A29 3.13369 -0.00001 0.00008 -0.00025 -0.00017 3.13352 A30 3.13365 0.00000 0.00008 -0.00017 -0.00010 3.13356 A31 3.10804 0.00001 0.00008 0.00006 0.00015 3.10819 A32 3.17882 -0.00001 -0.00011 0.00000 -0.00010 3.17872 D1 0.42983 0.00000 0.00032 0.00006 0.00038 0.43021 D2 2.47602 0.00000 0.00039 -0.00003 0.00036 2.47638 D3 -1.65765 0.00000 0.00042 -0.00010 0.00032 -1.65733 D4 1.98406 0.00001 0.00035 0.00009 0.00044 1.98450 D5 -2.25293 0.00000 0.00042 0.00000 0.00041 -2.25252 D6 -0.10341 0.00000 0.00044 -0.00007 0.00038 -0.10304 D7 -1.13586 0.00000 0.00032 0.00003 0.00036 -1.13550 D8 0.91034 0.00000 0.00039 -0.00006 0.00033 0.91067 D9 3.05985 -0.00001 0.00042 -0.00012 0.00030 3.06015 D10 -2.73809 0.00000 0.00038 0.00009 0.00047 -2.73762 D11 -0.69190 0.00000 0.00045 0.00000 0.00045 -0.69145 D12 1.45762 0.00000 0.00047 -0.00006 0.00041 1.45803 D13 2.47598 0.00000 0.00039 0.00000 0.00039 2.47638 D14 -1.65767 -0.00001 0.00041 -0.00008 0.00033 -1.65734 D15 0.42979 0.00000 0.00032 0.00009 0.00041 0.43021 D16 0.91026 0.00000 0.00041 -0.00001 0.00041 0.91066 D17 3.05979 0.00000 0.00044 -0.00009 0.00034 3.06013 D18 -1.13593 0.00000 0.00034 0.00008 0.00043 -1.13551 D19 -2.25294 0.00000 0.00039 0.00005 0.00045 -2.25250 D20 -0.10342 0.00000 0.00042 -0.00004 0.00038 -0.10303 D21 1.98405 0.00000 0.00032 0.00014 0.00047 1.98452 D22 -0.69194 0.00000 0.00045 0.00006 0.00051 -0.69144 D23 1.45758 0.00000 0.00047 -0.00003 0.00044 1.45802 D24 -2.73814 0.00001 0.00038 0.00015 0.00053 -2.73761 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001963 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-4.169207D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000015 1.043814 -0.000024 2 6 0 -1.342017 2.455894 0.501799 3 8 0 -2.094237 3.311690 0.791676 4 6 0 1.246143 2.546778 -0.484917 5 8 0 1.940668 3.453229 -0.764621 6 6 0 -0.718224 1.061733 -1.928295 7 8 0 -1.126944 1.114392 -3.026645 8 6 0 0.716295 1.086504 1.928587 9 8 0 1.120940 1.153292 3.027676 10 15 0 1.797808 -0.605393 -0.598967 11 15 0 -1.685306 -0.726793 0.579052 12 17 0 3.902574 0.151290 -0.478905 13 17 0 2.018231 -2.442559 0.663485 14 17 0 1.854718 -1.518743 -2.639319 15 17 0 -1.784997 -2.559692 -0.704728 16 17 0 -1.681291 -1.665539 2.608638 17 17 0 -3.835296 -0.108729 0.466976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011677 0.000000 3 O 3.186838 1.175692 0.000000 4 C 2.011680 2.771361 3.656900 0.000000 5 O 3.186851 3.657118 4.326956 1.175692 0.000000 6 C 2.057771 2.870219 3.788662 2.854372 3.760731 7 O 3.230396 3.780978 4.510360 3.760805 4.471817 8 C 2.057770 2.854400 3.760732 2.870217 3.788647 9 O 3.230391 3.760716 4.471659 3.780978 4.510342 10 P 2.512106 4.521245 5.694334 3.202112 4.064512 11 P 2.512107 3.202079 4.064699 4.521249 5.694359 12 Cl 4.031860 5.811945 6.896684 3.577014 3.851430 13 Cl 4.082675 5.942411 7.073910 5.177686 6.066780 14 Cl 4.119770 5.990282 7.120327 4.641150 5.314357 15 Cl 4.082662 5.177647 6.066957 5.942404 7.073852 16 Cl 4.119769 4.641130 5.314572 5.990290 7.120340 17 Cl 4.031880 3.577002 3.851750 5.811957 6.896821 6 7 8 9 10 6 C 0.000000 7 O 1.173114 0.000000 8 C 4.115094 5.287025 0.000000 9 O 5.287018 6.458274 1.173114 0.000000 10 P 3.298006 4.171985 3.228113 4.087011 0.000000 11 P 3.228136 4.086903 3.298026 4.171989 3.678933 12 Cl 4.927618 5.719667 4.101587 4.586677 2.239871 13 Cl 5.146414 6.013409 3.968603 4.395984 2.239988 14 Cl 3.712741 3.996715 5.380435 6.308172 2.236177 15 Cl 3.968607 4.395819 5.146411 6.013448 4.082519 16 Cl 5.380453 6.308069 3.712765 3.996736 4.849409 17 Cl 4.101639 4.586566 4.927664 5.719629 5.754544 11 12 13 14 15 11 P 0.000000 12 Cl 5.754537 0.000000 13 Cl 4.082544 3.403506 0.000000 14 Cl 4.849419 3.413226 3.433465 0.000000 15 Cl 2.239988 6.304671 4.043547 4.251323 0.000000 16 Cl 2.236175 6.634255 4.251335 6.329768 3.433461 17 Cl 2.239872 7.799804 6.304694 6.634265 3.403504 16 17 16 Cl 0.000000 17 Cl 3.413226 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000004 1.041890 -0.000015 2 6 0 -1.383724 2.500224 0.073491 3 8 0 -2.159819 3.381960 0.123172 4 6 0 1.383732 2.500225 -0.073583 5 8 0 2.160114 3.381709 -0.123272 6 6 0 -0.092838 1.072181 -2.055468 7 8 0 -0.143944 1.131850 -3.225948 8 6 0 0.092882 1.072241 2.055433 9 8 0 0.143836 1.132090 3.225911 10 15 0 1.839245 -0.668989 -0.027605 11 15 0 -1.839273 -0.668953 0.027627 12 17 0 3.830172 0.018777 0.734111 13 17 0 1.601954 -2.505024 1.233432 14 17 0 2.487422 -1.595584 -1.956795 15 17 0 -1.601989 -2.505029 -1.233351 16 17 0 -2.487455 -1.595486 1.956843 17 17 0 -3.830197 0.018796 -0.734114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315910 0.1748293 0.1495557 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 996.5890260213 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= 12229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85293692. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -623.577034824 A.U. after 18 cycles Convg = 0.6577D-08 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3164 LenP2D= 12229. 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 -0.000002256 -0.000000578 -0.000003839 2 6 -0.000000472 0.000014676 0.000007001 3 8 -0.000000450 -0.000012658 -0.000004084 4 6 0.000020983 -0.000003649 -0.000008584 5 8 -0.000011882 -0.000003840 0.000006347 6 6 -0.000012513 -0.000004594 0.000007394 7 8 0.000006413 0.000001830 -0.000004306 8 6 -0.000004137 0.000005315 -0.000001314 9 8 0.000001535 -0.000003502 0.000002079 10 15 0.000011928 0.000006991 -0.000005874 11 15 -0.000009597 0.000003752 0.000004668 12 17 -0.000000890 -0.000001133 0.000003485 13 17 -0.000002999 -0.000002271 0.000002885 14 17 -0.000002302 0.000001351 0.000006446 15 17 0.000002485 -0.000003101 -0.000003481 16 17 0.000001733 0.000001547 -0.000005558 17 17 0.000002423 -0.000000137 -0.000003265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020983 RMS 0.000006366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017720 RMS 0.000005420 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 1 2 3 4 5 6 7 8 9 10 DE= -4.65D-08 DEPred=-4.17D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.19D-03 DXMaxT set to 4.98D-01 ITU= 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00136 0.00230 0.03710 0.04238 0.04662 Eigenvalues --- 0.04691 0.04694 0.04751 0.04815 0.05519 Eigenvalues --- 0.05669 0.06840 0.07994 0.08404 0.09432 Eigenvalues --- 0.09568 0.09807 0.09880 0.11484 0.13146 Eigenvalues --- 0.13962 0.14631 0.15239 0.15561 0.15664 Eigenvalues --- 0.16323 0.17087 0.17175 0.17184 0.17212 Eigenvalues --- 0.17344 0.17601 0.18305 0.19019 0.22485 Eigenvalues --- 0.25000 0.25000 0.25014 0.25490 0.26021 Eigenvalues --- 0.30147 1.18188 1.18703 1.19616 1.19714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.10636647D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92154 0.13160 -0.06708 -0.00003 0.01396 Iteration 1 RMS(Cart)= 0.00024081 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.80152 0.00000 0.00001 0.00001 0.00002 3.80154 R2 3.80152 0.00000 0.00001 0.00000 0.00001 3.80154 R3 3.88862 0.00000 0.00000 -0.00001 -0.00001 3.88862 R4 3.88862 0.00000 0.00000 -0.00001 -0.00001 3.88862 R5 4.74719 0.00000 -0.00001 -0.00004 -0.00005 4.74714 R6 4.74720 0.00000 0.00000 -0.00005 -0.00005 4.74714 R7 2.22174 -0.00001 0.00000 -0.00001 -0.00001 2.22173 R8 2.22174 -0.00001 0.00000 -0.00001 -0.00001 2.22173 R9 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 R10 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 R11 4.23274 0.00000 0.00000 -0.00002 -0.00002 4.23272 R12 4.23296 0.00000 0.00000 0.00005 0.00005 4.23301 R13 4.22576 -0.00001 0.00000 -0.00005 -0.00004 4.22572 R14 4.23296 0.00000 0.00000 0.00005 0.00005 4.23301 R15 4.22576 0.00000 0.00000 -0.00004 -0.00004 4.22572 R16 4.23274 0.00000 0.00000 -0.00002 -0.00003 4.23272 A1 1.51971 0.00002 0.00001 0.00011 0.00012 1.51983 A2 1.56559 0.00000 0.00001 0.00000 0.00001 1.56560 A3 1.55465 0.00000 0.00002 -0.00002 -0.00001 1.55464 A4 1.56048 0.00000 -0.00001 -0.00005 -0.00006 1.56043 A5 1.55463 0.00000 0.00001 0.00002 0.00003 1.55466 A6 1.56559 0.00000 0.00000 0.00003 0.00003 1.56561 A7 1.56051 -0.00001 -0.00002 -0.00007 -0.00009 1.56042 A8 1.60289 0.00001 0.00000 0.00003 0.00003 1.60292 A9 1.55878 -0.00001 -0.00002 -0.00004 -0.00006 1.55872 A10 1.55877 0.00000 -0.00003 -0.00001 -0.00004 1.55873 A11 1.60290 0.00000 0.00001 0.00000 0.00001 1.60291 A12 1.64321 0.00000 0.00002 0.00001 0.00003 1.64324 A13 2.02408 0.00000 -0.00003 0.00006 0.00003 2.02411 A14 2.06518 -0.00001 0.00003 -0.00011 -0.00008 2.06511 A15 2.09891 0.00000 -0.00001 -0.00001 -0.00002 2.09888 A16 1.72581 0.00000 -0.00001 0.00001 0.00001 1.72582 A17 1.73450 0.00000 0.00001 0.00005 0.00007 1.73457 A18 1.74848 0.00000 0.00000 0.00001 0.00002 1.74849 A19 2.06517 0.00000 0.00004 -0.00010 -0.00007 2.06511 A20 2.09890 0.00000 -0.00001 -0.00001 -0.00002 2.09889 A21 2.02410 0.00000 -0.00003 0.00005 0.00001 2.02411 A22 1.74847 0.00000 0.00001 0.00002 0.00002 1.74850 A23 1.72581 0.00000 -0.00001 0.00001 0.00001 1.72582 A24 1.73450 0.00000 0.00001 0.00005 0.00006 1.73456 A25 3.17887 -0.00002 -0.00006 -0.00024 -0.00031 3.17857 A26 3.17855 0.00002 0.00002 0.00018 0.00020 3.17875 A27 3.16706 0.00001 0.00005 0.00006 0.00012 3.16718 A28 3.16476 0.00000 -0.00005 0.00002 -0.00002 3.16474 A29 3.13352 0.00000 -0.00001 0.00003 0.00003 3.13354 A30 3.13356 0.00000 -0.00001 0.00000 -0.00002 3.13354 A31 3.10819 0.00001 -0.00006 0.00019 0.00013 3.10832 A32 3.17872 -0.00001 0.00006 -0.00020 -0.00014 3.17858 D1 0.43021 0.00000 0.00011 0.00016 0.00027 0.43048 D2 2.47638 0.00000 0.00011 0.00014 0.00024 2.47662 D3 -1.65733 0.00000 0.00013 0.00003 0.00017 -1.65716 D4 1.98450 0.00000 0.00012 0.00018 0.00030 1.98479 D5 -2.25252 0.00001 0.00012 0.00015 0.00027 -2.25225 D6 -0.10304 0.00000 0.00014 0.00005 0.00019 -0.10285 D7 -1.13550 0.00000 0.00011 0.00013 0.00024 -1.13526 D8 0.91067 0.00000 0.00011 0.00011 0.00022 0.91088 D9 3.06015 0.00000 0.00013 0.00001 0.00014 3.06029 D10 -2.73762 0.00000 0.00010 0.00014 0.00024 -2.73738 D11 -0.69145 0.00000 0.00010 0.00011 0.00021 -0.69124 D12 1.45803 -0.00001 0.00012 0.00001 0.00013 1.45817 D13 2.47638 0.00000 0.00011 0.00011 0.00022 2.47660 D14 -1.65734 0.00000 0.00014 0.00003 0.00016 -1.65718 D15 0.43021 0.00000 0.00011 0.00014 0.00025 0.43046 D16 0.91066 0.00000 0.00009 0.00011 0.00021 0.91087 D17 3.06013 0.00000 0.00013 0.00002 0.00015 3.06028 D18 -1.13551 0.00000 0.00010 0.00014 0.00024 -1.13527 D19 -2.25250 0.00000 0.00012 0.00009 0.00021 -2.25229 D20 -0.10303 0.00000 0.00015 0.00000 0.00015 -0.10288 D21 1.98452 0.00000 0.00013 0.00012 0.00024 1.98476 D22 -0.69144 0.00000 0.00009 0.00008 0.00018 -0.69126 D23 1.45802 -0.00001 0.00013 -0.00001 0.00012 1.45814 D24 -2.73761 0.00000 0.00010 0.00011 0.00021 -2.73740 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.169537D-08 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(1,4) 2.0117 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0578 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0578 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5121 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5121 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1757 -DE/DX = 0.0 ! ! R8 R(4,5) 1.1757 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1731 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1731 -DE/DX = 0.0 ! ! R11 R(10,12) 2.2399 -DE/DX = 0.0 ! ! R12 R(10,13) 2.24 -DE/DX = 0.0 ! ! R13 R(10,14) 2.2362 -DE/DX = 0.0 ! ! R14 R(11,15) 2.24 -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(2,1,4) 87.0732 -DE/DX = 0.0 ! ! A2 A(2,1,6) 89.7017 -DE/DX = 0.0 ! ! A3 A(2,1,8) 89.0749 -DE/DX = 0.0 ! ! A4 A(2,1,11) 89.4092 -DE/DX = 0.0 ! ! A5 A(4,1,6) 89.0737 -DE/DX = 0.0 ! ! A6 A(4,1,8) 89.7015 -DE/DX = 0.0 ! ! A7 A(4,1,10) 89.4104 -DE/DX = 0.0 ! ! A8 A(6,1,10) 91.8388 -DE/DX = 0.0 ! ! A9 A(6,1,11) 89.3114 -DE/DX = 0.0 ! ! A10 A(8,1,10) 89.3107 -DE/DX = 0.0 ! ! A11 A(8,1,11) 91.8395 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.1491 -DE/DX = 0.0 ! ! A13 A(1,10,12) 115.9714 -DE/DX = 0.0 ! ! A14 A(1,10,13) 118.3262 -DE/DX = 0.0 ! ! A15 A(1,10,14) 120.2584 -DE/DX = 0.0 ! ! A16 A(12,10,13) 98.8817 -DE/DX = 0.0 ! ! A17 A(12,10,14) 99.3796 -DE/DX = 0.0 ! ! A18 A(13,10,14) 100.1803 -DE/DX = 0.0 ! ! A19 A(1,11,15) 118.3256 -DE/DX = 0.0 ! ! A20 A(1,11,16) 120.2584 -DE/DX = 0.0 ! ! A21 A(1,11,17) 115.9722 -DE/DX = 0.0 ! ! A22 A(15,11,16) 100.1802 -DE/DX = 0.0 ! ! A23 A(15,11,17) 98.8816 -DE/DX = 0.0 ! ! A24 A(16,11,17) 99.3797 -DE/DX = 0.0 ! ! A25 L(1,2,3,11,-1) 182.136 -DE/DX = 0.0 ! ! A26 L(1,4,5,10,-1) 182.1174 -DE/DX = 0.0 ! ! A27 L(1,6,7,11,-1) 181.4593 -DE/DX = 0.0 ! ! A28 L(1,8,9,11,-1) 181.3275 -DE/DX = 0.0 ! ! A29 L(1,2,3,11,-2) 179.5373 -DE/DX = 0.0 ! ! A30 L(1,4,5,10,-2) 179.5396 -DE/DX = 0.0 ! ! A31 L(1,6,7,11,-2) 178.0863 -DE/DX = 0.0 ! ! A32 L(1,8,9,11,-2) 182.127 -DE/DX = 0.0 ! ! D1 D(4,1,10,12) 24.6492 -DE/DX = 0.0 ! ! D2 D(4,1,10,13) 141.8861 -DE/DX = 0.0 ! ! D3 D(4,1,10,14) -94.9579 -DE/DX = 0.0 ! ! D4 D(6,1,10,12) 113.7034 -DE/DX = 0.0 ! ! D5 D(6,1,10,13) -129.0597 -DE/DX = 0.0 ! ! D6 D(6,1,10,14) -5.9036 -DE/DX = 0.0 ! ! D7 D(8,1,10,12) -65.0594 -DE/DX = 0.0 ! ! D8 D(8,1,10,13) 52.1775 -DE/DX = 0.0 ! ! D9 D(8,1,10,14) 175.3336 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) -156.8539 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) -39.617 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) 83.5391 -DE/DX = 0.0 ! ! D13 D(2,1,11,15) 141.886 -DE/DX = 0.0 ! ! D14 D(2,1,11,16) -94.9588 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 24.649 -DE/DX = 0.0 ! ! D16 D(6,1,11,15) 52.1772 -DE/DX = 0.0 ! ! D17 D(6,1,11,16) 175.3324 -DE/DX = 0.0 ! ! D18 D(6,1,11,17) -65.0597 -DE/DX = 0.0 ! ! D19 D(8,1,11,15) -129.0586 -DE/DX = 0.0 ! ! D20 D(8,1,11,16) -5.9034 -DE/DX = 0.0 ! ! D21 D(8,1,11,17) 113.7044 -DE/DX = 0.0 ! ! D22 D(10,1,11,15) -39.6166 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) 83.5386 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) -156.8535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000015 1.043814 -0.000024 2 6 0 -1.342017 2.455894 0.501799 3 8 0 -2.094237 3.311690 0.791676 4 6 0 1.246143 2.546778 -0.484917 5 8 0 1.940668 3.453229 -0.764621 6 6 0 -0.718224 1.061733 -1.928295 7 8 0 -1.126944 1.114392 -3.026645 8 6 0 0.716295 1.086504 1.928587 9 8 0 1.120940 1.153292 3.027676 10 15 0 1.797808 -0.605393 -0.598967 11 15 0 -1.685306 -0.726793 0.579052 12 17 0 3.902574 0.151290 -0.478905 13 17 0 2.018231 -2.442559 0.663485 14 17 0 1.854718 -1.518743 -2.639319 15 17 0 -1.784997 -2.559692 -0.704728 16 17 0 -1.681291 -1.665539 2.608638 17 17 0 -3.835296 -0.108729 0.466976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.011677 0.000000 3 O 3.186838 1.175692 0.000000 4 C 2.011680 2.771361 3.656900 0.000000 5 O 3.186851 3.657118 4.326956 1.175692 0.000000 6 C 2.057771 2.870219 3.788662 2.854372 3.760731 7 O 3.230396 3.780978 4.510360 3.760805 4.471817 8 C 2.057770 2.854400 3.760732 2.870217 3.788647 9 O 3.230391 3.760716 4.471659 3.780978 4.510342 10 P 2.512106 4.521245 5.694334 3.202112 4.064512 11 P 2.512107 3.202079 4.064699 4.521249 5.694359 12 Cl 4.031860 5.811945 6.896684 3.577014 3.851430 13 Cl 4.082675 5.942411 7.073910 5.177686 6.066780 14 Cl 4.119770 5.990282 7.120327 4.641150 5.314357 15 Cl 4.082662 5.177647 6.066957 5.942404 7.073852 16 Cl 4.119769 4.641130 5.314572 5.990290 7.120340 17 Cl 4.031880 3.577002 3.851750 5.811957 6.896821 6 7 8 9 10 6 C 0.000000 7 O 1.173114 0.000000 8 C 4.115094 5.287025 0.000000 9 O 5.287018 6.458274 1.173114 0.000000 10 P 3.298006 4.171985 3.228113 4.087011 0.000000 11 P 3.228136 4.086903 3.298026 4.171989 3.678933 12 Cl 4.927618 5.719667 4.101587 4.586677 2.239871 13 Cl 5.146414 6.013409 3.968603 4.395984 2.239988 14 Cl 3.712741 3.996715 5.380435 6.308172 2.236177 15 Cl 3.968607 4.395819 5.146411 6.013448 4.082519 16 Cl 5.380453 6.308069 3.712765 3.996736 4.849409 17 Cl 4.101639 4.586566 4.927664 5.719629 5.754544 11 12 13 14 15 11 P 0.000000 12 Cl 5.754537 0.000000 13 Cl 4.082544 3.403506 0.000000 14 Cl 4.849419 3.413226 3.433465 0.000000 15 Cl 2.239988 6.304671 4.043547 4.251323 0.000000 16 Cl 2.236175 6.634255 4.251335 6.329768 3.433461 17 Cl 2.239872 7.799804 6.304694 6.634265 3.403504 16 17 16 Cl 0.000000 17 Cl 3.413226 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000004 1.041890 -0.000015 2 6 0 -1.383724 2.500224 0.073491 3 8 0 -2.159819 3.381960 0.123172 4 6 0 1.383732 2.500225 -0.073583 5 8 0 2.160114 3.381709 -0.123272 6 6 0 -0.092838 1.072181 -2.055468 7 8 0 -0.143944 1.131850 -3.225948 8 6 0 0.092882 1.072241 2.055433 9 8 0 0.143836 1.132090 3.225911 10 15 0 1.839245 -0.668989 -0.027605 11 15 0 -1.839273 -0.668953 0.027627 12 17 0 3.830172 0.018777 0.734111 13 17 0 1.601954 -2.505024 1.233432 14 17 0 2.487422 -1.595584 -1.956795 15 17 0 -1.601989 -2.505029 -1.233351 16 17 0 -2.487455 -1.595486 1.956843 17 17 0 -3.830197 0.018796 -0.734114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315910 0.1748293 0.1495557 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28269 -19.28269 -19.27748 -19.27748 -10.37013 Alpha occ. eigenvalues -- -10.37012 -10.36916 -10.36916 -2.52824 -1.55594 Alpha occ. eigenvalues -- -1.55554 -1.55324 -1.20003 -1.19933 -1.19424 Alpha occ. eigenvalues -- -1.19365 -0.90609 -0.90423 -0.85187 -0.85162 Alpha occ. eigenvalues -- -0.85124 -0.85031 -0.67657 -0.66749 -0.62027 Alpha occ. eigenvalues -- -0.60258 -0.59877 -0.59655 -0.51889 -0.51129 Alpha occ. eigenvalues -- -0.50985 -0.50941 -0.50317 -0.50113 -0.49653 Alpha occ. eigenvalues -- -0.49413 -0.49193 -0.48892 -0.48685 -0.47133 Alpha occ. eigenvalues -- -0.47045 -0.46492 -0.46215 -0.44286 -0.43836 Alpha occ. eigenvalues -- -0.43804 -0.37993 -0.37941 -0.37616 -0.37529 Alpha occ. eigenvalues -- -0.36163 -0.36008 -0.35822 -0.35710 -0.35561 Alpha occ. eigenvalues -- -0.35406 -0.35317 -0.35108 -0.29475 -0.29378 Alpha occ. eigenvalues -- -0.29328 Alpha virt. eigenvalues -- -0.17453 -0.17293 -0.13719 -0.13181 -0.12985 Alpha virt. eigenvalues -- -0.12586 -0.09876 -0.09820 -0.06684 -0.06489 Alpha virt. eigenvalues -- -0.05928 -0.04778 -0.03324 -0.03177 -0.00789 Alpha virt. eigenvalues -- 0.00264 0.01559 0.01886 0.02846 0.05623 Alpha virt. eigenvalues -- 0.17518 0.20343 0.21446 0.21960 0.24203 Alpha virt. eigenvalues -- 0.24404 0.27055 0.28819 0.29068 0.30740 Alpha virt. eigenvalues -- 0.32226 0.32900 0.35725 0.36750 0.39022 Alpha virt. eigenvalues -- 0.42556 0.42708 0.45905 0.47491 0.47595 Alpha virt. eigenvalues -- 0.47947 0.49178 0.51387 0.52580 0.52703 Alpha virt. eigenvalues -- 0.56683 0.57109 0.57421 0.62479 0.62887 Alpha virt. eigenvalues -- 0.63723 0.63840 0.64837 0.65359 0.65613 Alpha virt. eigenvalues -- 0.66644 0.67144 0.67700 0.68712 0.69230 Alpha virt. eigenvalues -- 0.70531 0.71541 0.71658 0.72248 0.72542 Alpha virt. eigenvalues -- 0.73409 0.75687 0.76864 0.77001 0.78501 Alpha virt. eigenvalues -- 0.79525 0.79868 0.79917 0.82091 0.82645 Alpha virt. eigenvalues -- 0.83184 0.86260 0.89172 0.89974 0.91632 Alpha virt. eigenvalues -- 0.93955 1.19154 1.19848 1.23382 1.63280 Alpha virt. eigenvalues -- 1.74873 1.76747 1.77348 5.93716 6.26054 Alpha virt. eigenvalues -- 6.32528 6.39865 6.85377 7.78882 12.49555 Alpha virt. eigenvalues -- 15.32072 17.57187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.166247 -0.017529 0.007015 -0.017524 0.007018 -0.033343 2 C -0.017529 5.433037 0.585576 -0.018693 -0.000443 -0.009900 3 O 0.007015 0.585576 7.494590 -0.000443 0.000067 -0.000035 4 C -0.017524 -0.018693 -0.000443 5.433032 0.585576 -0.010903 5 O 0.007018 -0.000443 0.000067 0.585576 7.494587 -0.000421 6 C -0.033343 -0.009900 -0.000035 -0.010903 -0.000421 5.385297 7 O 0.009000 0.000003 0.000035 -0.000196 0.000048 0.593964 8 C -0.033343 -0.010907 -0.000420 -0.009897 -0.000035 -0.009496 9 O 0.008999 -0.000196 0.000048 0.000003 0.000035 0.000014 10 P -0.015597 -0.007434 0.000025 0.001720 -0.001248 0.009720 11 P -0.015605 0.001721 -0.001247 -0.007434 0.000025 0.007036 12 Cl -0.042609 0.000173 0.000000 -0.000304 0.000051 -0.000225 13 Cl -0.044245 0.000126 0.000000 0.000084 0.000000 -0.000043 14 Cl -0.041258 0.000115 0.000000 0.000246 0.000003 -0.000996 15 Cl -0.044244 0.000084 0.000000 0.000126 0.000000 -0.000837 16 Cl -0.041257 0.000247 0.000003 0.000115 0.000000 -0.000044 17 Cl -0.042609 -0.000300 0.000050 0.000173 0.000000 -0.001119 7 8 9 10 11 12 1 Mo 0.009000 -0.033343 0.008999 -0.015597 -0.015605 -0.042609 2 C 0.000003 -0.010907 -0.000196 -0.007434 0.001721 0.000173 3 O 0.000035 -0.000420 0.000048 0.000025 -0.001247 0.000000 4 C -0.000196 -0.009897 0.000003 0.001720 -0.007434 -0.000304 5 O 0.000048 -0.000035 0.000035 -0.001248 0.000025 0.000051 6 C 0.593964 -0.009496 0.000014 0.009720 0.007036 -0.000225 7 O 7.481961 0.000014 0.000000 -0.001111 -0.001115 0.000001 8 C 0.000014 5.385300 0.593965 0.007035 0.009719 -0.001119 9 O 0.000000 0.593965 7.481960 -0.001115 -0.001111 0.000070 10 P -0.001111 0.007035 -0.001115 4.220132 0.001922 0.156343 11 P -0.001115 0.009719 -0.001111 0.001922 4.220141 0.000062 12 Cl 0.000001 -0.001119 0.000070 0.156343 0.000062 7.078042 13 Cl 0.000000 -0.000836 0.000092 0.155118 -0.001865 -0.034092 14 Cl 0.000160 -0.000044 0.000000 0.159358 -0.000290 -0.033990 15 Cl 0.000092 -0.000043 0.000000 -0.001864 0.155114 0.000000 16 Cl 0.000000 -0.000996 0.000160 -0.000290 0.159355 0.000000 17 Cl 0.000070 -0.000225 0.000001 0.000062 0.156347 0.000000 13 14 15 16 17 1 Mo -0.044245 -0.041258 -0.044244 -0.041257 -0.042609 2 C 0.000126 0.000115 0.000084 0.000247 -0.000300 3 O 0.000000 0.000000 0.000000 0.000003 0.000050 4 C 0.000084 0.000246 0.000126 0.000115 0.000173 5 O 0.000000 0.000003 0.000000 0.000000 0.000000 6 C -0.000043 -0.000996 -0.000837 -0.000044 -0.001119 7 O 0.000000 0.000160 0.000092 0.000000 0.000070 8 C -0.000836 -0.000044 -0.000043 -0.000996 -0.000225 9 O 0.000092 0.000000 0.000000 0.000160 0.000001 10 P 0.155118 0.159358 -0.001864 -0.000290 0.000062 11 P -0.001865 -0.000290 0.155114 0.159355 0.156347 12 Cl -0.034092 -0.033990 0.000000 0.000000 0.000000 13 Cl 7.080156 -0.032097 -0.000090 0.000033 0.000000 14 Cl -0.032097 7.064137 0.000033 0.000000 0.000000 15 Cl -0.000090 0.000033 7.080164 -0.032097 -0.034092 16 Cl 0.000033 0.000000 -0.032097 7.064142 -0.033990 17 Cl 0.000000 0.000000 -0.034092 -0.033990 7.078032 Mulliken atomic charges: 1 1 Mo 0.190882 2 C 0.044320 3 O -0.085265 4 C 0.044318 5 O -0.085263 6 C 0.071330 7 O -0.082926 8 C 0.071329 9 O -0.082926 10 P 0.317224 11 P 0.317223 12 Cl -0.122404 13 Cl -0.122341 14 Cl -0.115378 15 Cl -0.122345 16 Cl -0.115380 17 Cl -0.122401 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.190882 2 C 0.044320 3 O -0.085265 4 C 0.044318 5 O -0.085263 6 C 0.071330 7 O -0.082926 8 C 0.071329 9 O -0.082926 10 P 0.317224 11 P 0.317223 12 Cl -0.122404 13 Cl -0.122341 14 Cl -0.115378 15 Cl -0.122345 16 Cl -0.115380 17 Cl -0.122401 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4657.6637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.3071 Z= -0.0001 Tot= 1.3071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0966 YY= -173.3837 ZZ= -173.1442 XY= -0.0002 XZ= -0.5276 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5551 YY= 1.1578 ZZ= 1.3973 XY= -0.0002 XZ= -0.5276 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0050 YYY= 4.4365 ZZZ= -0.0003 XYY= 0.0018 XXY= -0.5631 XXZ= -0.0001 XZZ= 0.0022 YZZ= 4.8958 YYZ= -0.0013 XYZ= 0.1671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4679.9471 YYYY= -3091.1701 ZZZZ= -2111.6581 XXXY= -0.0126 XXXZ= 0.9161 YYYX= 0.0117 YYYZ= -0.0014 ZZZX= -8.8518 ZZZY= -0.0079 XXYY= -1340.9880 XXZZ= -1087.2431 YYZZ= -815.4877 XXYZ= 0.0023 YYXZ= 1.7052 ZZXY= 0.0014 N-N= 9.965890260213D+02 E-N=-3.396087764105D+03 KE= 5.115405603444D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\SCAN-USER-1\28-Oc t-2011\0\\# opt rb3lyp/lanl2dz geom=connectivity\\Cis optimisation\\0, 1\Mo,0.0000152042,1.0438141748,-0.000023633\C,-1.3420168271,2.45589370 51,0.5017985121\O,-2.0942368954,3.3116895172,0.7916764384\C,1.24614316 14,2.5467782729,-0.4849174342\O,1.9406675457,3.4532291153,-0.764621299 4\C,-0.7182244596,1.0617334174,-1.9282954719\O,-1.1269439392,1.1143922 871,-3.0266450495\C,0.7162945075,1.0865040881,1.9285868127\O,1.1209398 985,1.1532920875,3.0276762294\P,1.797807998,-0.6053927579,-0.598966712 6\P,-1.6853055215,-0.7267930284,0.5790515292\Cl,3.9025738302,0.1512896 25,-0.4789049465\Cl,2.0182311564,-2.4425586687,0.6634846215\Cl,1.85471 83431,-1.5187430035,-2.6393191117\Cl,-1.7849970195,-2.5596915403,-0.70 4728014\Cl,-1.6812910533,-1.6655388663,2.6086378602\Cl,-3.8352963894,- 0.1087285853,0.4669757293\\Version=EM64L-G09RevB.01\State=1-A\HF=-623. 5770348\RMSD=6.577e-09\RMSF=6.366e-06\Dipole=-0.0169378,0.5139732,0.00 29775\Quadrupole=-1.8499591,0.857637,0.992322,-0.0926026,0.5368467,0.0 165022\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 25 minutes 12.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 28 15:22:34 2011.