Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47388/Gau-32436.inp -scrdir=/home/scan-user-1/run/47388/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 32437. 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 27-Oct-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.210706.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 extra basis ---------------------------------------------------------------------- 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=3,10=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- trans_LANL2DZ_withD_input ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00004 0.057 -0.00104 C 0.00025 0.05898 -2.06148 C 0.00004 -2.00286 0.01489 C -0.00062 0.09107 2.05909 O 0.00055 -3.17612 0.02392 O -0.00028 0.12711 3.23118 O 0.00093 0.07678 -3.23397 P -2.44429 0.00126 -0.00021 Cl -3.44675 -1.04626 1.70916 Cl -3.45034 -1.05508 -1.70194 Cl -3.6199 1.90846 -0.00367 C -0.0002 2.11688 -0.01728 O -0.00006 3.28903 -0.02667 P 2.44424 0.00132 0.00016 Cl 3.44924 -1.06197 -1.69794 Cl 3.61972 1.90854 -0.01185 Cl 3.44783 -1.03907 1.71315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0604 estimate D2E/DX2 ! ! R2 R(1,3) 2.0599 estimate D2E/DX2 ! ! R3 R(1,4) 2.0604 estimate D2E/DX2 ! ! R4 R(1,8) 2.4449 estimate D2E/DX2 ! ! R5 R(1,12) 2.0599 estimate D2E/DX2 ! ! R6 R(1,14) 2.4449 estimate D2E/DX2 ! ! R7 R(2,7) 1.1726 estimate D2E/DX2 ! ! R8 R(3,5) 1.1733 estimate D2E/DX2 ! ! R9 R(4,6) 1.1726 estimate D2E/DX2 ! ! R10 R(8,9) 2.2415 estimate D2E/DX2 ! ! R11 R(8,10) 2.2414 estimate D2E/DX2 ! ! R12 R(8,11) 2.2404 estimate D2E/DX2 ! ! R13 R(12,13) 1.1722 estimate D2E/DX2 ! ! R14 R(14,15) 2.2415 estimate D2E/DX2 ! ! R15 R(14,16) 2.2404 estimate D2E/DX2 ! ! R16 R(14,17) 2.2414 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.4982 estimate D2E/DX2 ! ! A2 A(2,1,8) 90.0289 estimate D2E/DX2 ! ! A3 A(2,1,12) 89.4934 estimate D2E/DX2 ! ! A4 A(2,1,14) 90.0212 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.504 estimate D2E/DX2 ! ! A6 A(3,1,8) 88.6957 estimate D2E/DX2 ! ! A7 A(3,1,14) 88.6926 estimate D2E/DX2 ! ! A8 A(4,1,8) 89.986 estimate D2E/DX2 ! ! A9 A(4,1,12) 89.5043 estimate D2E/DX2 ! ! A10 A(4,1,14) 90.0095 estimate D2E/DX2 ! ! A11 A(8,1,12) 91.302 estimate D2E/DX2 ! ! A12 A(12,1,14) 91.3097 estimate D2E/DX2 ! ! A13 A(1,8,9) 117.2601 estimate D2E/DX2 ! ! A14 A(1,8,10) 117.3365 estimate D2E/DX2 ! ! A15 A(1,8,11) 120.3434 estimate D2E/DX2 ! ! A16 A(9,8,10) 99.0913 estimate D2E/DX2 ! ! A17 A(9,8,11) 99.4586 estimate D2E/DX2 ! ! A18 A(10,8,11) 99.4681 estimate D2E/DX2 ! ! A19 A(1,14,15) 117.3024 estimate D2E/DX2 ! ! A20 A(1,14,16) 120.3412 estimate D2E/DX2 ! ! A21 A(1,14,17) 117.2955 estimate D2E/DX2 ! ! A22 A(15,14,16) 99.4693 estimate D2E/DX2 ! ! A23 A(15,14,17) 99.0929 estimate D2E/DX2 ! ! A24 A(16,14,17) 99.4571 estimate D2E/DX2 ! ! A25 L(1,2,7,14,-1) 179.9888 estimate D2E/DX2 ! ! A26 L(1,3,5,14,-1) 179.9774 estimate D2E/DX2 ! ! A27 L(1,4,6,14,-1) 179.9812 estimate D2E/DX2 ! ! A28 L(1,12,13,14,-1) 179.9886 estimate D2E/DX2 ! ! A29 L(1,2,7,14,-2) 181.0661 estimate D2E/DX2 ! ! A30 L(1,3,5,14,-2) 180.0033 estimate D2E/DX2 ! ! A31 L(1,4,6,14,-2) 178.935 estimate D2E/DX2 ! ! A32 L(1,12,13,14,-2) 179.9904 estimate D2E/DX2 ! ! D1 D(2,1,8,9) 149.1161 estimate D2E/DX2 ! ! D2 D(2,1,8,10) 31.3117 estimate D2E/DX2 ! ! D3 D(2,1,8,11) -89.8312 estimate D2E/DX2 ! ! D4 D(3,1,8,9) 58.6185 estimate D2E/DX2 ! ! D5 D(3,1,8,10) -59.186 estimate D2E/DX2 ! ! D6 D(3,1,8,11) 179.6711 estimate D2E/DX2 ! ! D7 D(4,1,8,9) -31.886 estimate D2E/DX2 ! ! D8 D(4,1,8,10) -149.6904 estimate D2E/DX2 ! ! D9 D(4,1,8,11) 89.1666 estimate D2E/DX2 ! ! D10 D(12,1,8,9) -121.3899 estimate D2E/DX2 ! ! D11 D(12,1,8,10) 120.8057 estimate D2E/DX2 ! ! D12 D(12,1,8,11) -0.3373 estimate D2E/DX2 ! ! D13 D(9,8,14,15) 116.4485 estimate D2E/DX2 ! ! D14 D(9,8,14,16) -121.8622 estimate D2E/DX2 ! ! D15 D(9,8,14,17) -0.2251 estimate D2E/DX2 ! ! D16 D(10,8,14,15) -0.2218 estimate D2E/DX2 ! ! D17 D(10,8,14,16) 121.4674 estimate D2E/DX2 ! ! D18 D(10,8,14,17) -116.8955 estimate D2E/DX2 ! ! D19 D(11,8,14,15) -121.9511 estimate D2E/DX2 ! ! D20 D(11,8,14,16) -0.2619 estimate D2E/DX2 ! ! D21 D(11,8,14,17) 121.3752 estimate D2E/DX2 ! ! D22 D(2,1,14,15) -31.5359 estimate D2E/DX2 ! ! D23 D(2,1,14,16) 89.5727 estimate D2E/DX2 ! ! D24 D(2,1,14,17) -149.3437 estimate D2E/DX2 ! ! D25 D(3,1,14,15) 58.9619 estimate D2E/DX2 ! ! D26 D(3,1,14,16) -179.9294 estimate D2E/DX2 ! ! D27 D(3,1,14,17) -58.8459 estimate D2E/DX2 ! ! D28 D(4,1,14,15) 149.4659 estimate D2E/DX2 ! ! D29 D(4,1,14,16) -89.4255 estimate D2E/DX2 ! ! D30 D(4,1,14,17) 31.6581 estimate D2E/DX2 ! ! D31 D(12,1,14,15) -121.0297 estimate D2E/DX2 ! ! D32 D(12,1,14,16) 0.079 estimate D2E/DX2 ! ! D33 D(12,1,14,17) 121.1625 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000040 0.057001 -0.001043 2 6 0 0.000251 0.058976 -2.061478 3 6 0 0.000038 -2.002857 0.014894 4 6 0 -0.000615 0.091066 2.059091 5 8 0 0.000545 -3.176118 0.023919 6 8 0 -0.000278 0.127108 3.231180 7 8 0 0.000925 0.076776 -3.233971 8 15 0 -2.444294 0.001262 -0.000208 9 17 0 -3.446747 -1.046256 1.709164 10 17 0 -3.450341 -1.055082 -1.701939 11 17 0 -3.619899 1.908462 -0.003670 12 6 0 -0.000200 2.116885 -0.017281 13 8 0 -0.000058 3.289029 -0.026669 14 15 0 2.444237 0.001315 0.000155 15 17 0 3.449235 -1.061970 -1.697935 16 17 0 3.619721 1.908536 -0.011850 17 17 0 3.447831 -1.039073 1.713147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060436 0.000000 3 C 2.059920 2.926171 0.000000 4 C 2.060416 4.120694 2.926304 0.000000 5 O 3.233215 3.848989 1.173296 3.849210 0.000000 6 O 3.232983 5.293097 3.857622 1.172643 4.604110 7 O 3.232989 1.172628 3.857460 5.293082 4.603821 8 P 2.444890 3.198119 3.160930 3.196927 4.009185 9 Cl 4.002721 5.226956 3.958025 3.645789 4.388643 10 Cl 4.004292 3.643759 3.968741 5.230642 4.402953 11 Cl 4.065869 4.556387 5.329419 4.545011 6.241901 12 C 2.059948 2.900643 4.119868 2.900907 5.293163 13 O 3.232130 3.817550 5.292049 3.818031 6.465345 14 P 2.444912 3.197925 3.160859 3.197589 4.008525 15 Cl 4.003628 3.644746 3.964343 5.229360 4.396347 16 Cl 4.065829 4.552187 5.329335 4.549596 6.241268 17 Cl 4.003454 5.228701 3.962350 3.645363 4.393658 6 7 8 9 10 6 O 0.000000 7 O 6.465347 0.000000 8 P 4.053507 4.054876 0.000000 9 Cl 3.946069 6.130434 2.241463 0.000000 10 Cl 6.134833 3.942012 2.241402 3.411116 0.000000 11 Cl 5.170990 5.186548 2.240418 3.419670 3.419863 12 C 3.809424 3.809087 3.232607 4.986458 4.980253 13 O 4.539970 4.539312 4.096877 5.804091 5.795022 14 P 4.053517 4.054015 4.888531 6.222685 6.225685 15 Cl 6.132636 3.942967 6.224663 7.691758 6.899581 16 Cl 5.176400 5.180067 6.356894 7.850328 7.850173 17 Cl 3.943838 6.131905 6.223746 6.894583 7.697262 11 12 13 14 15 11 Cl 0.000000 12 C 3.625720 0.000000 13 O 3.874241 1.172182 0.000000 14 P 6.356962 3.232834 4.096872 0.000000 15 Cl 7.852812 4.982802 5.798443 2.241452 0.000000 16 Cl 7.239625 3.625916 3.874117 2.240401 3.419920 17 Cl 7.847817 4.984312 5.800635 2.241417 3.411159 16 17 16 Cl 0.000000 17 Cl 3.419585 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 -0.000040 0.057001 -0.001043 2 6 0 0.000251 0.058976 -2.061478 3 6 0 0.000038 -2.002857 0.014894 4 6 0 -0.000615 0.091066 2.059091 5 8 0 0.000545 -3.176118 0.023919 6 8 0 -0.000278 0.127108 3.231180 7 8 0 0.000925 0.076776 -3.233971 8 15 0 -2.444294 0.001262 -0.000208 9 17 0 -3.446747 -1.046256 1.709164 10 17 0 -3.450341 -1.055082 -1.701939 11 17 0 -3.619899 1.908462 -0.003670 12 6 0 -0.000200 2.116885 -0.017281 13 8 0 -0.000058 3.289029 -0.026669 14 15 0 2.444237 0.001315 0.000155 15 17 0 3.449235 -1.061970 -1.697935 16 17 0 3.619721 1.908536 -0.011850 17 17 0 3.447831 -1.039073 1.713147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991623 0.1332390 0.1331278 Standard basis: LANL2DZ (5D, 7F) There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0071477075 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= 3403 NPrTT= 17831 LenC2= 3323 LenP2D= 12606. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.674503209 A.U. after 19 cycles Convg = 0.2262D-09 -V/T = 2.2192 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28433 -19.28327 -19.28325 -19.28290 -10.37180 Alpha occ. eigenvalues -- -10.37150 -10.37133 -10.37132 -2.52952 -1.55774 Alpha occ. eigenvalues -- -1.55478 -1.55457 -1.20164 -1.20068 -1.20006 Alpha occ. eigenvalues -- -1.19980 -0.89689 -0.89620 -0.84871 -0.84869 Alpha occ. eigenvalues -- -0.84800 -0.84798 -0.67029 -0.65667 -0.62251 Alpha occ. eigenvalues -- -0.60752 -0.59727 -0.59696 -0.52193 -0.51391 Alpha occ. eigenvalues -- -0.50964 -0.50677 -0.50644 -0.50389 -0.50134 Alpha occ. eigenvalues -- -0.50116 -0.49726 -0.49059 -0.46837 -0.46789 Alpha occ. eigenvalues -- -0.46187 -0.46137 -0.46045 -0.44340 -0.44311 Alpha occ. eigenvalues -- -0.43213 -0.37814 -0.37802 -0.37800 -0.37793 Alpha occ. eigenvalues -- -0.36839 -0.35823 -0.35774 -0.35717 -0.35660 Alpha occ. eigenvalues -- -0.35047 -0.35041 -0.34890 -0.29778 -0.29711 Alpha occ. eigenvalues -- -0.29432 Alpha virt. eigenvalues -- -0.17378 -0.15817 -0.13813 -0.13734 -0.10377 Alpha virt. eigenvalues -- -0.10041 -0.10002 -0.09888 -0.09365 -0.08584 Alpha virt. eigenvalues -- -0.05091 -0.03715 -0.03684 -0.02668 -0.02038 Alpha virt. eigenvalues -- 0.00903 0.01939 0.01962 0.02522 0.04154 Alpha virt. eigenvalues -- 0.19169 0.20636 0.20897 0.21169 0.22350 Alpha virt. eigenvalues -- 0.25775 0.26557 0.27091 0.27146 0.27632 Alpha virt. eigenvalues -- 0.28646 0.31927 0.33407 0.33494 0.33719 Alpha virt. eigenvalues -- 0.36864 0.37364 0.38013 0.38953 0.43825 Alpha virt. eigenvalues -- 0.45149 0.48694 0.49866 0.52578 0.53680 Alpha virt. eigenvalues -- 0.54051 0.54224 0.54936 0.59929 0.62013 Alpha virt. eigenvalues -- 0.62492 0.62525 0.63076 0.63272 0.64357 Alpha virt. eigenvalues -- 0.64697 0.64748 0.64820 0.66572 0.66958 Alpha virt. eigenvalues -- 0.67169 0.67232 0.67871 0.69052 0.69298 Alpha virt. eigenvalues -- 0.70710 0.70850 0.72475 0.72544 0.72791 Alpha virt. eigenvalues -- 0.73370 0.73405 0.73707 0.74194 0.74244 Alpha virt. eigenvalues -- 0.75953 0.78042 0.80130 0.80204 0.80726 Alpha virt. eigenvalues -- 0.81401 0.81791 0.83574 0.85139 0.85208 Alpha virt. eigenvalues -- 0.86808 0.89797 0.91210 0.91703 0.92786 Alpha virt. eigenvalues -- 0.94890 1.17577 1.28796 1.28807 1.67706 Alpha virt. eigenvalues -- 1.75574 1.75778 1.77899 6.29659 6.54864 Alpha virt. eigenvalues -- 6.66620 6.89953 7.14950 8.14967 12.43741 Alpha virt. eigenvalues -- 16.11443 17.51855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.963782 0.001448 0.023786 0.001970 0.009529 0.009105 2 C 0.001448 5.334236 0.008855 -0.013720 -0.000281 0.000034 3 C 0.023786 0.008855 5.302604 0.008887 0.591505 -0.000186 4 C 0.001970 -0.013720 0.008887 5.333560 -0.000277 0.593816 5 O 0.009529 -0.000281 0.591505 -0.000277 7.486166 0.000029 6 O 0.009105 0.000034 -0.000186 0.593816 0.000029 7.480847 7 O 0.009101 0.593865 -0.000188 0.000034 0.000029 0.000000 8 P 0.084225 -0.006062 -0.009282 -0.006158 -0.001006 -0.001028 9 Cl -0.045987 0.000222 0.001375 0.001905 0.000056 -0.000018 10 Cl -0.045928 0.001913 0.001355 0.000220 0.000055 0.000000 11 Cl -0.043067 0.000436 0.000189 0.000442 0.000000 0.000009 12 C -0.030950 0.004675 -0.013482 0.004720 0.000034 -0.000538 13 O 0.009163 -0.000461 0.000034 -0.000458 0.000000 0.000040 14 P 0.084236 -0.006084 -0.009281 -0.006103 -0.001008 -0.001032 15 Cl -0.045943 0.001900 0.001360 0.000221 0.000056 0.000000 16 Cl -0.043060 0.000437 0.000189 0.000439 0.000000 0.000009 17 Cl -0.045954 0.000221 0.001367 0.001898 0.000056 -0.000017 7 8 9 10 11 12 1 Mo 0.009101 0.084225 -0.045987 -0.045928 -0.043067 -0.030950 2 C 0.593865 -0.006062 0.000222 0.001913 0.000436 0.004675 3 C -0.000188 -0.009282 0.001375 0.001355 0.000189 -0.013482 4 C 0.000034 -0.006158 0.001905 0.000220 0.000442 0.004720 5 O 0.000029 -0.001006 0.000056 0.000055 0.000000 0.000034 6 O 0.000000 -0.001028 -0.000018 0.000000 0.000009 -0.000538 7 O 7.480735 -0.001031 0.000000 -0.000020 0.000008 -0.000540 8 P -0.001031 4.100285 0.189026 0.189157 0.194942 -0.003722 9 Cl 0.000000 0.189026 7.022950 -0.030493 -0.030139 0.000310 10 Cl -0.000020 0.189157 -0.030493 7.022660 -0.030133 0.000312 11 Cl 0.000008 0.194942 -0.030139 -0.030133 7.009986 0.002371 12 C -0.000540 -0.003722 0.000310 0.000312 0.002371 5.375452 13 O 0.000041 -0.001072 0.000000 0.000000 -0.000066 0.595975 14 P -0.001030 -0.004676 0.000041 0.000041 0.000027 -0.003699 15 Cl -0.000018 0.000041 0.000000 0.000000 0.000000 0.000311 16 Cl 0.000009 0.000027 0.000000 0.000000 0.000000 0.002361 17 Cl 0.000000 0.000041 0.000000 0.000000 0.000000 0.000311 13 14 15 16 17 1 Mo 0.009163 0.084236 -0.045943 -0.043060 -0.045954 2 C -0.000461 -0.006084 0.001900 0.000437 0.000221 3 C 0.000034 -0.009281 0.001360 0.000189 0.001367 4 C -0.000458 -0.006103 0.000221 0.000439 0.001898 5 O 0.000000 -0.001008 0.000056 0.000000 0.000056 6 O 0.000040 -0.001032 0.000000 0.000009 -0.000017 7 O 0.000041 -0.001030 -0.000018 0.000009 0.000000 8 P -0.001072 -0.004676 0.000041 0.000027 0.000041 9 Cl 0.000000 0.000041 0.000000 0.000000 0.000000 10 Cl 0.000000 0.000041 0.000000 0.000000 0.000000 11 Cl -0.000066 0.000027 0.000000 0.000000 0.000000 12 C 0.595975 -0.003699 0.000311 0.002361 0.000311 13 O 7.475232 -0.001073 0.000000 -0.000065 0.000000 14 P -0.001073 4.100240 0.189098 0.194939 0.189086 15 Cl 0.000000 0.189098 7.022796 -0.030124 -0.030491 16 Cl -0.000065 0.194939 -0.030124 7.009998 -0.030149 17 Cl 0.000000 0.189086 -0.030491 -0.030149 7.022829 Mulliken atomic charges: 1 1 Mo 0.104546 2 C 0.078367 3 C 0.090915 4 C 0.078602 5 O -0.084943 6 O -0.081070 7 O -0.080995 8 P 0.276294 9 Cl -0.109249 10 Cl -0.109139 11 Cl -0.105004 12 C 0.066098 13 O -0.077288 14 P 0.276278 15 Cl -0.109206 16 Cl -0.105010 17 Cl -0.109196 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.104546 2 C 0.078367 3 C 0.090915 4 C 0.078602 5 O -0.084943 6 O -0.081070 7 O -0.080995 8 P 0.276294 9 Cl -0.109249 10 Cl -0.109139 11 Cl -0.105004 12 C 0.066098 13 O -0.077288 14 P 0.276278 15 Cl -0.109206 16 Cl -0.105010 17 Cl -0.109196 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4588.9225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.3141 Z= -0.0057 Tot= 0.3142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.7099 YY= -172.0246 ZZ= -172.1818 XY= 0.0005 XZ= 0.0047 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4045 YY= 2.2808 ZZ= 2.1237 XY= 0.0005 XZ= 0.0047 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -1.1273 ZZZ= -0.0274 XYY= -0.0067 XXY= 1.9668 XXZ= -0.0322 XZZ= -0.0103 YZZ= 1.6189 YYZ= 0.0167 XYZ= -0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6682.0796 YYYY= -2105.3980 ZZZZ= -2099.2655 XXXY= -0.0061 XXXZ= 0.0246 YYYX= 0.0156 YYYZ= 1.5536 ZZZX= 0.0405 ZZZY= -1.5436 XXYY= -1415.8455 XXZZ= -1418.2043 YYZZ= -634.7236 XXYZ= 0.0032 YYXZ= 0.0016 ZZXY= -0.0023 N-N= 9.960071477075D+02 E-N=-3.395120052390D+03 KE= 5.115348023589D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3323 LenP2D= 12606. 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 -0.000106265 0.000283577 -0.000006988 2 6 0.000061708 -0.000097170 -0.001090597 3 6 0.000041742 -0.001023847 0.000011952 4 6 0.000069015 -0.000078809 0.001100309 5 8 -0.000020785 0.000388430 -0.000005504 6 8 -0.000032020 -0.000018957 -0.000393934 7 8 -0.000026084 -0.000011524 0.000388600 8 15 -0.026837780 -0.002327060 0.000052200 9 17 0.011134058 0.011809776 -0.019215243 10 17 0.011177310 0.011911978 0.019130004 11 17 0.013178517 -0.021524313 0.000036834 12 6 0.000034516 0.001236347 -0.000006694 13 8 -0.000012925 -0.000424603 0.000002797 14 15 0.026827670 -0.002318351 0.000030818 15 17 -0.011161537 0.011991325 0.019091564 16 17 -0.013175625 -0.021523003 0.000131297 17 17 -0.011151514 0.011726204 -0.019257416 ------------------------------------------------------------------- Cartesian Forces: Max 0.026837780 RMS 0.010156965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025238165 RMS 0.006991055 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.02974 0.03087 0.03408 Eigenvalues --- 0.03509 0.04691 0.04691 0.04699 0.04699 Eigenvalues --- 0.04699 0.04699 0.04705 0.04705 0.06420 Eigenvalues --- 0.06427 0.10130 0.11047 0.11047 0.15453 Eigenvalues --- 0.15454 0.15473 0.15474 0.17022 0.17023 Eigenvalues --- 0.17024 0.17025 0.17069 0.17070 0.17714 Eigenvalues --- 0.19212 0.24959 0.24961 0.24987 0.24988 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.19473 1.19865 1.19873 1.20142 RFO step: Lambda=-2.10346068D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.04291821 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00004768 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89366 0.00070 0.00000 0.00357 0.00357 3.89723 R2 3.89268 0.00064 0.00000 0.00323 0.00323 3.89592 R3 3.89362 0.00070 0.00000 0.00359 0.00359 3.89721 R4 4.62017 -0.00865 0.00000 -0.05879 -0.05879 4.56138 R5 3.89274 0.00081 0.00000 0.00413 0.00413 3.89687 R6 4.62021 -0.00866 0.00000 -0.05885 -0.05885 4.56136 R7 2.21595 -0.00039 0.00000 -0.00028 -0.00028 2.21566 R8 2.21721 -0.00039 0.00000 -0.00029 -0.00029 2.21692 R9 2.21597 -0.00039 0.00000 -0.00029 -0.00029 2.21569 R10 4.23575 -0.02515 0.00000 -0.11758 -0.11758 4.11817 R11 4.23564 -0.02515 0.00000 -0.11758 -0.11758 4.11806 R12 4.23378 -0.02524 0.00000 -0.11770 -0.11770 4.11608 R13 2.21510 -0.00042 0.00000 -0.00031 -0.00031 2.21479 R14 4.23573 -0.02516 0.00000 -0.11760 -0.11760 4.11813 R15 4.23375 -0.02524 0.00000 -0.11768 -0.11768 4.11607 R16 4.23566 -0.02515 0.00000 -0.11757 -0.11757 4.11809 A1 1.57949 -0.00005 0.00000 -0.00057 -0.00057 1.57892 A2 1.57130 0.00005 0.00000 0.00015 0.00015 1.57145 A3 1.56195 0.00006 0.00000 0.00058 0.00058 1.56254 A4 1.57117 -0.00003 0.00000 -0.00012 -0.00012 1.57105 A5 1.57959 -0.00006 0.00000 -0.00058 -0.00058 1.57901 A6 1.54803 -0.00043 0.00000 -0.00181 -0.00181 1.54622 A7 1.54798 -0.00047 0.00000 -0.00193 -0.00193 1.54605 A8 1.57055 0.00004 0.00000 0.00011 0.00011 1.57067 A9 1.56215 0.00005 0.00000 0.00057 0.00057 1.56271 A10 1.57096 -0.00004 0.00000 -0.00013 -0.00013 1.57083 A11 1.59352 0.00048 0.00000 0.00196 0.00196 1.59548 A12 1.59366 0.00042 0.00000 0.00178 0.00178 1.59543 A13 2.04657 0.00026 0.00000 0.00095 0.00095 2.04752 A14 2.04791 0.00026 0.00000 0.00091 0.00091 2.04882 A15 2.10039 0.00001 0.00000 -0.00009 -0.00009 2.10030 A16 1.72947 -0.00018 0.00000 -0.00040 -0.00040 1.72907 A17 1.73588 -0.00024 0.00000 -0.00089 -0.00089 1.73499 A18 1.73605 -0.00024 0.00000 -0.00091 -0.00091 1.73513 A19 2.04731 0.00027 0.00000 0.00096 0.00096 2.04827 A20 2.10035 0.00001 0.00000 -0.00008 -0.00008 2.10027 A21 2.04719 0.00025 0.00000 0.00090 0.00090 2.04809 A22 1.73607 -0.00025 0.00000 -0.00093 -0.00093 1.73513 A23 1.72950 -0.00018 0.00000 -0.00042 -0.00042 1.72908 A24 1.73585 -0.00024 0.00000 -0.00086 -0.00086 1.73499 A25 3.14140 0.00006 0.00000 0.00075 0.00075 3.14215 A26 3.14120 0.00005 0.00000 0.00060 0.00060 3.14180 A27 3.14126 0.00007 0.00000 0.00093 0.00093 3.14219 A28 3.14139 0.00003 0.00000 0.00037 0.00037 3.14177 A29 3.16020 -0.00001 0.00000 -0.00014 -0.00014 3.16006 A30 3.14165 0.00000 0.00000 0.00005 0.00005 3.14170 A31 3.12300 0.00001 0.00000 0.00015 0.00015 3.12316 A32 3.14143 0.00000 0.00000 -0.00002 -0.00002 3.14140 D1 2.60257 0.00004 0.00000 -0.00008 -0.00008 2.60249 D2 0.54649 -0.00015 0.00000 -0.00110 -0.00110 0.54539 D3 -1.56785 -0.00005 0.00000 -0.00055 -0.00055 -1.56840 D4 1.02309 0.00010 0.00000 0.00050 0.00050 1.02358 D5 -1.03299 -0.00010 0.00000 -0.00053 -0.00053 -1.03352 D6 3.13585 0.00000 0.00000 0.00002 0.00002 3.13588 D7 -0.55652 0.00015 0.00000 0.00108 0.00108 -0.55543 D8 -2.61259 -0.00004 0.00000 0.00006 0.00006 -2.61254 D9 1.55625 0.00006 0.00000 0.00061 0.00061 1.55686 D10 -2.11865 0.00010 0.00000 0.00051 0.00051 -2.11814 D11 2.10846 -0.00010 0.00000 -0.00051 -0.00052 2.10794 D12 -0.00589 0.00000 0.00000 0.00003 0.00003 -0.00585 D13 2.03241 -0.00020 0.00000 -0.00063 -0.00063 2.03178 D14 -2.12690 -0.00010 0.00000 -0.00032 -0.00032 -2.12721 D15 -0.00393 0.00000 0.00000 0.00002 0.00002 -0.00391 D16 -0.00387 0.00000 0.00000 -0.00001 -0.00001 -0.00388 D17 2.12001 0.00010 0.00000 0.00030 0.00030 2.12031 D18 -2.04021 0.00020 0.00000 0.00064 0.00064 -2.03957 D19 -2.12845 -0.00010 0.00000 -0.00030 -0.00030 -2.12875 D20 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D21 2.11840 0.00010 0.00000 0.00035 0.00035 2.11875 D22 -0.55041 0.00015 0.00000 0.00109 0.00109 -0.54932 D23 1.56334 0.00005 0.00000 0.00056 0.00056 1.56390 D24 -2.60654 -0.00004 0.00000 0.00009 0.00009 -2.60645 D25 1.02908 0.00010 0.00000 0.00052 0.00052 1.02960 D26 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D27 -1.02705 -0.00009 0.00000 -0.00048 -0.00048 -1.02753 D28 2.60867 0.00004 0.00000 -0.00006 -0.00006 2.60861 D29 -1.56077 -0.00006 0.00000 -0.00059 -0.00059 -1.56135 D30 0.55254 -0.00015 0.00000 -0.00106 -0.00106 0.55148 D31 -2.11237 0.00010 0.00000 0.00050 0.00051 -2.11186 D32 0.00138 0.00000 0.00000 -0.00002 -0.00002 0.00136 D33 2.11468 -0.00010 0.00000 -0.00049 -0.00049 2.11419 Item Value Threshold Converged? Maximum Force 0.025238 0.000450 NO RMS Force 0.006991 0.000300 NO Maximum Displacement 0.114568 0.001800 NO RMS Displacement 0.042924 0.001200 NO Predicted change in Energy=-1.134597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000020 0.058851 -0.001060 2 6 0 0.000561 0.059633 -2.063388 3 6 0 0.000245 -2.002717 0.014903 4 6 0 -0.000278 0.091765 2.060992 5 8 0 0.000130 -3.175827 0.023891 6 8 0 -0.000842 0.126913 3.232955 7 8 0 0.000521 0.076543 -3.235743 8 15 0 -2.413025 -0.000717 -0.000144 9 17 0 -3.387543 -1.019706 1.661503 10 17 0 -3.391072 -1.028286 -1.654341 11 17 0 -3.559272 1.851412 -0.003522 12 6 0 0.000024 2.120921 -0.017306 13 8 0 -0.000180 3.292900 -0.026704 14 15 0 2.413056 -0.000605 0.000156 15 17 0 3.390137 -1.034886 -1.650476 16 17 0 3.559167 1.851565 -0.011528 17 17 0 3.388662 -1.012700 1.665319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.062328 0.000000 3 C 2.061630 2.927897 0.000000 4 C 2.062315 4.124504 2.928025 0.000000 5 O 3.234775 3.850316 1.173145 3.850576 0.000000 6 O 3.234731 5.296770 3.858909 1.172490 4.605017 7 O 3.234731 1.172478 3.858760 5.296757 4.604685 8 P 2.413781 3.175848 3.135619 3.174616 3.988135 9 Cl 3.924664 5.149663 3.892905 3.587272 4.336700 10 Cl 3.926157 3.585256 3.903451 5.153222 4.350707 11 Cl 3.985203 4.486193 5.246410 4.474932 6.159808 12 C 2.062133 2.904369 4.123763 2.904615 5.296908 13 O 3.234150 3.821269 5.295780 3.821745 6.468925 14 P 2.413769 3.175213 3.135335 3.174864 3.988084 15 Cl 3.925523 3.585763 3.898917 5.151626 4.345029 16 Cl 3.985155 4.481610 5.246152 4.479049 6.159762 17 Cl 3.925294 5.150959 3.896841 3.586267 4.342298 6 7 8 9 10 6 O 0.000000 7 O 6.468894 0.000000 8 P 4.035820 4.037360 0.000000 9 Cl 3.905629 6.055061 2.179242 0.000000 10 Cl 6.059192 3.901844 2.179183 3.315857 0.000000 11 Cl 5.109903 5.125382 2.178136 3.323420 3.323575 12 C 3.813169 3.812849 3.213168 4.915033 4.908861 13 O 4.544101 4.543444 4.082946 5.737843 5.728875 14 P 4.036602 4.036994 4.826082 6.119281 6.122205 15 Cl 6.057757 3.903568 6.121258 7.543632 6.781214 16 Cl 5.116127 5.119593 6.252852 7.700650 7.700533 17 Cl 3.904476 6.056927 6.120249 6.776210 7.548853 11 12 13 14 15 11 Cl 0.000000 12 C 3.569512 0.000000 13 O 3.839996 1.172017 0.000000 14 P 6.252894 3.213083 4.083088 0.000000 15 Cl 7.703081 4.911133 5.732418 2.179222 0.000000 16 Cl 7.118444 3.569326 3.840133 2.178128 3.323601 17 Cl 7.698179 4.912603 5.734578 2.179200 3.315870 16 17 16 Cl 0.000000 17 Cl 3.323387 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 0.000008 0.059030 -0.000871 2 6 0 0.000588 0.066476 -2.063185 3 6 0 0.000193 -2.002579 0.008432 4 6 0 -0.000328 0.085281 2.061277 5 8 0 0.000055 -3.175712 0.013629 6 8 0 -0.000914 0.116642 3.233347 7 8 0 0.000571 0.087173 -3.235480 8 15 0 -2.413038 -0.000494 -0.000193 9 17 0 -3.387607 -1.024827 1.658135 10 17 0 -3.391074 -1.022693 -1.657720 11 17 0 -3.559249 1.851659 0.002392 12 6 0 0.000053 2.121141 -0.010453 13 8 0 -0.000128 3.293145 -0.016065 14 15 0 2.413043 -0.000477 0.000199 15 17 0 3.390135 -1.029438 -1.653748 16 17 0 3.559190 1.851699 -0.005478 17 17 0 3.388597 -1.017966 1.662102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3071622 0.1375276 0.1374198 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1005.4017527911 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= 3403 NPrTT= 17831 LenC2= 3327 LenP2D= 12638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. 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) = -623.689090125 A.U. after 14 cycles Convg = 0.5638D-09 -V/T = 2.2186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3327 LenP2D= 12638. 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 0.000084105 -0.000120928 0.000003452 2 6 -0.000043347 0.000220343 0.001595085 3 6 -0.000036053 0.001831811 -0.000016621 4 6 -0.000047117 0.000196802 -0.001597342 5 8 0.000013577 -0.001182293 0.000008762 6 8 0.000019102 -0.000012948 0.001030078 7 8 0.000018604 -0.000028300 -0.001030217 8 15 -0.019781182 -0.001470850 0.000034198 9 17 0.006537925 0.006424249 -0.010397891 10 17 0.006564568 0.006480358 0.010351297 11 17 0.007734332 -0.011647731 0.000018444 12 6 -0.000028804 -0.001366467 0.000008521 13 8 0.000011491 0.000885215 -0.000006430 14 15 0.019786713 -0.001464277 0.000017731 15 17 -0.006554330 0.006523738 0.010330309 16 17 -0.007731165 -0.011647044 0.000070095 17 17 -0.006548419 0.006378321 -0.010419470 ------------------------------------------------------------------- Cartesian Forces: Max 0.019786713 RMS 0.006201693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013974618 RMS 0.003806355 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-02 DEPred=-1.13D-02 R= 1.29D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0005D-01 Trust test= 1.29D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02970 0.03084 0.03402 Eigenvalues --- 0.03503 0.04691 0.04691 0.04699 0.04699 Eigenvalues --- 0.04699 0.04699 0.04705 0.04705 0.06420 Eigenvalues --- 0.06426 0.09378 0.10128 0.11047 0.11789 Eigenvalues --- 0.15454 0.15463 0.15473 0.15574 0.17023 Eigenvalues --- 0.17024 0.17025 0.17054 0.17069 0.17692 Eigenvalues --- 0.19208 0.24952 0.24955 0.24985 0.24986 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25169 1.19498 1.19869 1.19915 1.20166 RFO step: Lambda=-1.14861509D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.85717. Iteration 1 RMS(Cart)= 0.03113527 RMS(Int)= 0.00006115 Iteration 2 RMS(Cart)= 0.00014406 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89723 -0.00056 0.00306 -0.01094 -0.00787 3.88936 R2 3.89592 -0.00065 0.00277 -0.01154 -0.00877 3.88715 R3 3.89721 -0.00056 0.00308 -0.01095 -0.00787 3.88934 R4 4.56138 -0.00105 -0.05039 0.05834 0.00795 4.56933 R5 3.89687 -0.00048 0.00354 -0.01059 -0.00705 3.88982 R6 4.56136 -0.00104 -0.05045 0.05855 0.00811 4.56947 R7 2.21566 0.00103 -0.00024 0.00186 0.00161 2.21727 R8 2.21692 0.00118 -0.00024 0.00210 0.00186 2.21878 R9 2.21569 0.00103 -0.00025 0.00186 0.00161 2.21730 R10 4.11817 -0.01386 -0.10079 -0.01490 -0.11569 4.00248 R11 4.11806 -0.01386 -0.10078 -0.01493 -0.11571 4.00234 R12 4.11608 -0.01397 -0.10089 -0.01573 -0.11662 3.99946 R13 2.21479 0.00089 -0.00027 0.00165 0.00139 2.21618 R14 4.11813 -0.01386 -0.10080 -0.01492 -0.11572 4.00241 R15 4.11607 -0.01397 -0.10087 -0.01572 -0.11659 3.99947 R16 4.11809 -0.01386 -0.10078 -0.01490 -0.11568 4.00241 A1 1.57892 0.00008 -0.00049 0.00318 0.00269 1.58161 A2 1.57145 -0.00002 0.00013 -0.00026 -0.00013 1.57131 A3 1.56254 -0.00008 0.00050 -0.00326 -0.00276 1.55978 A4 1.57105 0.00003 -0.00010 0.00043 0.00033 1.57138 A5 1.57901 0.00008 -0.00050 0.00327 0.00277 1.58179 A6 1.54622 -0.00035 -0.00155 -0.00107 -0.00263 1.54359 A7 1.54605 -0.00029 -0.00165 -0.00053 -0.00219 1.54386 A8 1.57067 -0.00003 0.00010 -0.00029 -0.00018 1.57048 A9 1.56271 -0.00008 0.00049 -0.00319 -0.00270 1.56001 A10 1.57083 0.00004 -0.00011 0.00047 0.00036 1.57119 A11 1.59548 0.00030 0.00168 0.00055 0.00224 1.59772 A12 1.59543 0.00034 0.00152 0.00105 0.00258 1.59802 A13 2.04752 -0.00056 0.00081 -0.00494 -0.00413 2.04339 A14 2.04882 -0.00057 0.00078 -0.00501 -0.00424 2.04458 A15 2.10030 -0.00079 -0.00008 -0.00608 -0.00617 2.09413 A16 1.72907 0.00078 -0.00035 0.00681 0.00646 1.73553 A17 1.73499 0.00083 -0.00076 0.00680 0.00603 1.74102 A18 1.73513 0.00083 -0.00078 0.00679 0.00600 1.74113 A19 2.04827 -0.00056 0.00082 -0.00496 -0.00415 2.04412 A20 2.10027 -0.00078 -0.00006 -0.00606 -0.00614 2.09414 A21 2.04809 -0.00057 0.00077 -0.00499 -0.00423 2.04386 A22 1.73513 0.00082 -0.00080 0.00677 0.00596 1.74109 A23 1.72908 0.00078 -0.00036 0.00682 0.00645 1.73553 A24 1.73499 0.00083 -0.00074 0.00680 0.00606 1.74105 A25 3.14215 -0.00004 0.00065 -0.00300 -0.00236 3.13979 A26 3.14180 -0.00003 0.00052 -0.00227 -0.00175 3.14005 A27 3.14219 -0.00004 0.00079 -0.00341 -0.00261 3.13958 A28 3.14177 -0.00003 0.00032 -0.00167 -0.00135 3.14042 A29 3.16006 -0.00007 -0.00012 -0.00254 -0.00266 3.15740 A30 3.14170 0.00000 0.00004 -0.00008 -0.00004 3.14166 A31 3.12316 0.00007 0.00013 0.00254 0.00267 3.12583 A32 3.14140 0.00000 -0.00002 0.00007 0.00005 3.14146 D1 2.60249 0.00015 -0.00007 0.00381 0.00374 2.60623 D2 0.54539 0.00001 -0.00095 0.00271 0.00177 0.54715 D3 -1.56840 0.00008 -0.00047 0.00332 0.00284 -1.56556 D4 1.02358 0.00007 0.00043 0.00062 0.00104 1.02463 D5 -1.03352 -0.00007 -0.00045 -0.00048 -0.00093 -1.03445 D6 3.13588 0.00000 0.00002 0.00012 0.00014 3.13602 D7 -0.55543 -0.00001 0.00093 -0.00266 -0.00174 -0.55717 D8 -2.61254 -0.00015 0.00005 -0.00376 -0.00371 -2.61625 D9 1.55686 -0.00008 0.00052 -0.00315 -0.00264 1.55422 D10 -2.11814 0.00007 0.00044 0.00054 0.00098 -2.11717 D11 2.10794 -0.00007 -0.00044 -0.00056 -0.00100 2.10694 D12 -0.00585 0.00000 0.00003 0.00005 0.00008 -0.00578 D13 2.03178 -0.00011 -0.00054 0.00069 0.00016 2.03194 D14 -2.12721 -0.00005 -0.00027 0.00033 0.00006 -2.12715 D15 -0.00391 0.00000 0.00002 0.00001 0.00003 -0.00388 D16 -0.00388 0.00000 -0.00001 0.00001 0.00001 -0.00387 D17 2.12031 0.00005 0.00026 -0.00034 -0.00009 2.12022 D18 -2.03957 0.00011 0.00055 -0.00067 -0.00013 -2.03969 D19 -2.12875 -0.00005 -0.00026 0.00041 0.00016 -2.12859 D20 -0.00456 0.00000 0.00001 0.00006 0.00006 -0.00450 D21 2.11875 0.00005 0.00030 -0.00027 0.00003 2.11877 D22 -0.54932 -0.00001 0.00093 -0.00268 -0.00175 -0.55107 D23 1.56390 -0.00008 0.00048 -0.00324 -0.00276 1.56114 D24 -2.60645 -0.00015 0.00008 -0.00379 -0.00370 -2.61015 D25 1.02960 0.00007 0.00044 0.00050 0.00094 1.03053 D26 -3.14037 0.00000 -0.00001 -0.00007 -0.00008 -3.14045 D27 -1.02753 -0.00007 -0.00041 -0.00061 -0.00102 -1.02855 D28 2.60861 0.00015 -0.00005 0.00376 0.00370 2.61231 D29 -1.56135 0.00008 -0.00050 0.00319 0.00269 -1.55867 D30 0.55148 0.00001 -0.00091 0.00265 0.00175 0.55323 D31 -2.11186 0.00007 0.00043 0.00058 0.00100 -2.11086 D32 0.00136 0.00000 -0.00002 0.00001 -0.00001 0.00135 D33 2.11419 -0.00007 -0.00042 -0.00053 -0.00095 2.11324 Item Value Threshold Converged? Maximum Force 0.013975 0.000450 NO RMS Force 0.003806 0.000300 NO Maximum Displacement 0.101001 0.001800 NO RMS Displacement 0.031133 0.001200 NO Predicted change in Energy=-5.906503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000280 0.059663 -0.001042 2 6 0 -0.000239 0.066076 -2.059193 3 6 0 -0.000514 -1.997267 0.014795 4 6 0 -0.001118 0.098126 2.056747 5 8 0 0.001165 -3.171358 0.023772 6 8 0 0.001078 0.134086 3.229537 7 8 0 0.002206 0.083810 -3.232387 8 15 0 -2.417378 -0.005831 -0.000042 9 17 0 -3.354285 -0.998696 1.619352 10 17 0 -3.357602 -1.007156 -1.612196 11 17 0 -3.524378 1.797996 -0.003487 12 6 0 -0.000632 2.118002 -0.017308 13 8 0 0.000548 3.290716 -0.026693 14 15 0 2.416895 -0.005724 0.000216 15 17 0 3.356300 -1.013534 -1.608415 16 17 0 3.523825 1.798118 -0.011224 17 17 0 3.354720 -0.991967 1.623075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058160 0.000000 3 C 2.056991 2.925544 0.000000 4 C 2.058149 4.116065 2.925788 0.000000 5 O 3.231117 3.849639 1.174127 3.850002 0.000000 6 O 3.231437 5.289167 3.857102 1.173344 4.604660 7 O 3.231436 1.173331 3.856823 5.289155 4.604204 8 P 2.417986 3.176135 3.131656 3.174823 3.983777 9 Cl 3.872357 5.090683 3.849613 3.555005 4.304111 10 Cl 3.873697 3.552959 3.859722 5.093994 4.317577 11 Cl 3.929513 4.432271 5.178993 4.421254 6.093002 12 C 2.058403 2.894770 4.115394 2.895100 5.289520 13 O 3.231155 3.811739 5.288146 3.812264 6.462271 14 P 2.418059 3.176296 3.132143 3.175987 3.982153 15 Cl 3.873245 3.554590 3.856260 5.093275 4.310124 16 Cl 3.929586 4.428676 5.179439 4.426251 6.091474 17 Cl 3.872945 5.092573 3.854191 3.554999 4.307418 6 7 8 9 10 6 O 0.000000 7 O 6.462120 0.000000 8 P 4.037164 4.038623 0.000000 9 Cl 3.890289 5.998102 2.118021 0.000000 10 Cl 6.002128 3.886327 2.117949 3.231561 0.000000 11 Cl 5.064571 5.079471 2.116425 3.237904 3.237998 12 C 3.804987 3.804561 3.217394 4.862042 4.855875 13 O 4.535124 4.534393 4.088312 5.688885 5.680025 14 P 4.035373 4.035897 4.834273 6.075698 6.078450 15 Cl 5.998360 3.884764 6.077638 7.446519 6.713906 16 Cl 5.067670 5.071149 6.209046 7.601930 7.601757 17 Cl 3.885309 5.997680 6.076519 6.709009 7.451340 11 12 13 14 15 11 Cl 0.000000 12 C 3.538273 0.000000 13 O 3.828035 1.172752 0.000000 14 P 6.209037 3.217912 4.087294 0.000000 15 Cl 7.604224 4.858717 5.682384 2.117984 0.000000 16 Cl 7.048207 3.538949 3.826431 2.116429 3.237974 17 Cl 7.599446 4.860159 5.684503 2.117986 3.231563 16 17 16 Cl 0.000000 17 Cl 3.237916 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 0.000200 0.061056 0.000543 2 6 0 0.000120 0.084852 2.058566 3 6 0 0.000463 -1.995934 0.002079 4 6 0 0.001076 0.082138 -2.057498 5 8 0 -0.001200 -3.170059 0.003018 6 8 0 -0.001098 0.108191 -3.230550 7 8 0 -0.002347 0.112494 3.231569 8 15 0 2.417299 -0.004411 0.000141 9 17 0 3.354250 -1.010904 -1.610792 10 17 0 3.357506 -0.992070 1.620712 11 17 0 3.524274 1.799397 -0.011629 12 6 0 0.000524 2.119459 -0.000577 13 8 0 -0.000672 3.292210 -0.001097 14 15 0 -2.416974 -0.004373 -0.000208 15 17 0 -3.356395 -0.998573 1.616860 16 17 0 -3.523929 1.799486 -0.004025 17 17 0 -3.354754 -1.004300 -1.614698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3150192 0.1401328 0.1400285 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4579565682 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= 3403 NPrTT= 17831 LenC2= 3340 LenP2D= 12675. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. 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 5 forward-backward iterations SCF Done: E(RB3LYP) = -623.694082399 A.U. after 19 cycles Convg = 0.4215D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3340 LenP2D= 12675. 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 -0.000470698 0.000204469 -0.000007626 2 6 0.000263524 -0.000169684 0.002098132 3 6 0.000195767 0.002165932 -0.000011759 4 6 0.000278734 -0.000201872 -0.002096847 5 8 -0.000085420 -0.001926416 0.000011546 6 8 -0.000125648 0.000194934 0.001846699 7 8 -0.000115525 0.000166007 -0.001847835 8 15 -0.001889121 -0.000274050 0.000008624 9 17 0.000471801 -0.000376224 0.000733187 10 17 0.000472387 -0.000382322 -0.000734519 11 17 0.000428000 0.000918882 -0.000004101 12 6 0.000169062 -0.001963629 0.000020132 13 8 -0.000070061 0.001758901 -0.000016580 14 15 0.001855031 -0.000273813 0.000003761 15 17 -0.000472980 -0.000383920 -0.000729711 16 17 -0.000430911 0.000918039 -0.000007020 17 17 -0.000473942 -0.000375234 0.000733918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165932 RMS 0.000933734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001926323 RMS 0.000710568 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.99D-03 DEPred=-5.91D-03 R= 8.45D-01 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 8.4853D-01 8.5747D-01 Trust test= 8.45D-01 RLast= 2.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03013 0.03128 0.03441 Eigenvalues --- 0.03542 0.04691 0.04691 0.04699 0.04699 Eigenvalues --- 0.04699 0.04700 0.04705 0.04705 0.06419 Eigenvalues --- 0.06426 0.10126 0.10866 0.11047 0.13061 Eigenvalues --- 0.15454 0.15463 0.15473 0.15689 0.17023 Eigenvalues --- 0.17024 0.17025 0.17054 0.17069 0.17801 Eigenvalues --- 0.19319 0.24942 0.24947 0.24982 0.24983 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25819 1.19515 1.19869 1.19960 1.20217 RFO step: Lambda=-1.17385491D-04 EMin= 2.29999994D-03 Quartic linear search produced a step of -0.02199. Iteration 1 RMS(Cart)= 0.00518423 RMS(Int)= 0.00001615 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88936 -0.00025 0.00017 -0.00161 -0.00144 3.88792 R2 3.88715 -0.00024 0.00019 -0.00156 -0.00137 3.88578 R3 3.88934 -0.00025 0.00017 -0.00161 -0.00144 3.88790 R4 4.56933 0.00052 -0.00017 0.00342 0.00325 4.57258 R5 3.88982 -0.00020 0.00015 -0.00130 -0.00115 3.88867 R6 4.56947 0.00048 -0.00018 0.00308 0.00290 4.57237 R7 2.21727 0.00185 -0.00004 0.00151 0.00148 2.21875 R8 2.21878 0.00193 -0.00004 0.00158 0.00154 2.22032 R9 2.21730 0.00185 -0.00004 0.00152 0.00148 2.21878 R10 4.00248 0.00053 0.00254 -0.00082 0.00172 4.00420 R11 4.00234 0.00053 0.00254 -0.00081 0.00173 4.00408 R12 3.99946 0.00056 0.00256 -0.00067 0.00190 4.00136 R13 2.21618 0.00176 -0.00003 0.00143 0.00140 2.21758 R14 4.00241 0.00053 0.00254 -0.00083 0.00171 4.00412 R15 3.99947 0.00056 0.00256 -0.00068 0.00188 4.00136 R16 4.00241 0.00053 0.00254 -0.00083 0.00171 4.00413 A1 1.58161 0.00004 -0.00006 0.00059 0.00053 1.58214 A2 1.57131 0.00016 0.00000 0.00063 0.00063 1.57194 A3 1.55978 -0.00004 0.00006 -0.00059 -0.00053 1.55925 A4 1.57138 -0.00015 -0.00001 -0.00059 -0.00060 1.57078 A5 1.58179 0.00004 -0.00006 0.00059 0.00053 1.58232 A6 1.54359 0.00000 0.00006 -0.00001 0.00005 1.54364 A7 1.54386 -0.00024 0.00005 -0.00091 -0.00086 1.54300 A8 1.57048 0.00016 0.00000 0.00063 0.00063 1.57111 A9 1.56001 -0.00004 0.00006 -0.00060 -0.00054 1.55947 A10 1.57119 -0.00015 -0.00001 -0.00058 -0.00059 1.57060 A11 1.59772 0.00023 -0.00005 0.00090 0.00085 1.59857 A12 1.59802 0.00001 -0.00006 0.00002 -0.00003 1.59798 A13 2.04339 -0.00119 0.00009 -0.00448 -0.00439 2.03900 A14 2.04458 -0.00120 0.00009 -0.00454 -0.00445 2.04013 A15 2.09413 -0.00134 0.00014 -0.00565 -0.00553 2.08861 A16 1.73553 0.00149 -0.00014 0.00650 0.00636 1.74189 A17 1.74102 0.00161 -0.00013 0.00605 0.00591 1.74693 A18 1.74113 0.00162 -0.00013 0.00604 0.00590 1.74703 A19 2.04412 -0.00120 0.00009 -0.00451 -0.00443 2.03969 A20 2.09414 -0.00134 0.00013 -0.00566 -0.00554 2.08860 A21 2.04386 -0.00120 0.00009 -0.00451 -0.00442 2.03944 A22 1.74109 0.00162 -0.00013 0.00605 0.00591 1.74700 A23 1.73553 0.00149 -0.00014 0.00649 0.00635 1.74188 A24 1.74105 0.00162 -0.00013 0.00607 0.00593 1.74698 A25 3.13979 0.00027 0.00005 0.00555 0.00560 3.14539 A26 3.14005 0.00020 0.00004 0.00403 0.00407 3.14412 A27 3.13958 0.00029 0.00006 0.00599 0.00605 3.14563 A28 3.14042 0.00016 0.00003 0.00327 0.00330 3.14371 A29 3.15740 0.00023 0.00006 0.00470 0.00475 3.16215 A30 3.14166 0.00001 0.00000 0.00012 0.00012 3.14178 A31 3.12583 -0.00023 -0.00006 -0.00469 -0.00475 3.12108 A32 3.14146 0.00000 0.00000 -0.00008 -0.00008 3.14138 D1 2.60623 0.00006 -0.00008 0.00144 0.00136 2.60759 D2 0.54715 0.00000 -0.00004 -0.00004 -0.00008 0.54707 D3 -1.56556 0.00003 -0.00006 0.00075 0.00069 -1.56488 D4 1.02463 0.00003 -0.00002 0.00087 0.00085 1.02548 D5 -1.03445 -0.00003 0.00002 -0.00062 -0.00060 -1.03504 D6 3.13602 0.00000 0.00000 0.00018 0.00017 3.13619 D7 -0.55717 0.00000 0.00004 0.00029 0.00033 -0.55684 D8 -2.61625 -0.00006 0.00008 -0.00120 -0.00111 -2.61736 D9 1.55422 -0.00003 0.00006 -0.00040 -0.00034 1.55388 D10 -2.11717 0.00003 -0.00002 0.00087 0.00085 -2.11632 D11 2.10694 -0.00003 0.00002 -0.00062 -0.00059 2.10635 D12 -0.00578 0.00000 0.00000 0.00018 0.00018 -0.00560 D13 2.03194 0.00003 0.00000 0.00146 0.00146 2.03339 D14 -2.12715 0.00002 0.00000 0.00077 0.00077 -2.12638 D15 -0.00388 0.00000 0.00000 0.00013 0.00013 -0.00375 D16 -0.00387 0.00000 0.00000 0.00011 0.00011 -0.00377 D17 2.12022 -0.00002 0.00000 -0.00058 -0.00058 2.11964 D18 -2.03969 -0.00003 0.00000 -0.00122 -0.00122 -2.04091 D19 -2.12859 0.00002 0.00000 0.00084 0.00084 -2.12776 D20 -0.00450 0.00000 0.00000 0.00015 0.00015 -0.00435 D21 2.11877 -0.00001 0.00000 -0.00049 -0.00049 2.11828 D22 -0.55107 -0.00001 0.00004 0.00012 0.00016 -0.55091 D23 1.56114 -0.00004 0.00006 -0.00063 -0.00057 1.56057 D24 -2.61015 -0.00007 0.00008 -0.00135 -0.00127 -2.61142 D25 1.03053 0.00003 -0.00002 0.00073 0.00070 1.03124 D26 -3.14045 0.00000 0.00000 -0.00003 -0.00003 -3.14047 D27 -1.02855 -0.00003 0.00002 -0.00074 -0.00072 -1.02927 D28 2.61231 0.00007 -0.00008 0.00134 0.00125 2.61357 D29 -1.55867 0.00004 -0.00006 0.00058 0.00052 -1.55814 D30 0.55323 0.00001 -0.00004 -0.00013 -0.00017 0.55306 D31 -2.11086 0.00003 -0.00002 0.00072 0.00070 -2.11016 D32 0.00135 0.00000 0.00000 -0.00003 -0.00003 0.00132 D33 2.11324 -0.00003 0.00002 -0.00074 -0.00072 2.11252 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.014549 0.001800 NO RMS Displacement 0.005191 0.001200 NO Predicted change in Energy=-6.146073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000409 0.058909 -0.001013 2 6 0 0.001674 0.066449 -2.058397 3 6 0 0.001145 -1.997298 0.014781 4 6 0 0.000862 0.098415 2.055995 5 8 0 -0.001401 -3.172206 0.023634 6 8 0 -0.003232 0.139364 3.229401 7 8 0 -0.001683 0.089200 -3.232286 8 15 0 -2.418379 -0.007655 0.000032 9 17 0 -3.346922 -1.001933 1.624560 10 17 0 -3.350184 -1.010803 -1.617073 11 17 0 -3.516678 1.802656 -0.003696 12 6 0 0.000936 2.116642 -0.017229 13 8 0 -0.001251 3.290097 -0.026667 14 15 0 2.419094 -0.007470 0.000203 15 17 0 3.350090 -1.016902 -1.613487 16 17 0 3.517244 1.802897 -0.011320 17 17 0 3.348586 -0.995301 1.628066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057398 0.000000 3 C 2.056268 2.925255 0.000000 4 C 2.057387 4.114516 2.925503 0.000000 5 O 3.231209 3.850162 1.174944 3.850643 0.000000 6 O 3.231417 5.288303 3.859938 1.174127 4.609060 7 O 3.231416 1.174114 3.859654 5.288289 4.608447 8 P 2.419704 3.177936 3.132570 3.176628 3.982050 9 Cl 3.869431 5.091041 3.845997 3.550290 4.297157 10 Cl 3.870712 3.548266 3.855843 5.094242 4.310213 11 Cl 3.925630 4.428884 5.178328 4.418128 6.091566 12 C 2.057797 2.893036 4.114064 2.893354 5.289006 13 O 3.231290 3.810491 5.287558 3.811078 6.462498 14 P 2.419595 3.176038 3.131470 3.175742 3.984331 15 Cl 3.870116 3.547321 3.850696 5.091793 4.307898 16 Cl 3.925523 4.423235 5.177365 4.420858 6.093745 17 Cl 3.869825 5.091085 3.848642 3.547759 4.305291 6 7 8 9 10 6 O 0.000000 7 O 6.461881 0.000000 8 P 4.035266 4.037038 0.000000 9 Cl 3.880507 5.997511 2.118932 0.000000 10 Cl 6.001106 3.877032 2.118866 3.241646 0.000000 11 Cl 5.056061 5.070987 2.117429 3.247423 3.247500 12 C 3.801348 3.800936 3.219631 4.860980 4.854937 13 O 4.530905 4.530091 4.088813 5.686966 5.678246 14 P 4.039424 4.039615 4.837473 6.072432 6.075099 15 Cl 6.002939 3.883086 6.074311 7.438759 6.700278 16 Cl 5.065902 5.068947 6.205631 7.593415 7.593215 17 Cl 3.884125 6.001956 6.073206 6.695512 7.443433 11 12 13 14 15 11 Cl 0.000000 12 C 3.531626 0.000000 13 O 3.817229 1.173495 0.000000 14 P 6.205640 3.218639 4.090567 0.000000 15 Cl 7.595646 4.856333 5.683284 2.118891 0.000000 16 Cl 7.033927 3.530282 3.819923 2.117426 3.247483 17 Cl 7.590986 4.857772 5.685437 2.118893 3.241625 16 17 16 Cl 0.000000 17 Cl 3.247452 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 -0.000275 0.060678 0.000511 2 6 0 -0.001641 0.085874 2.057755 3 6 0 -0.000925 -1.995589 0.002364 4 6 0 -0.000629 0.082530 -2.056760 5 8 0 0.001670 -3.170529 0.003594 6 8 0 0.003522 0.113407 -3.230474 7 8 0 0.001657 0.118699 3.231405 8 15 0 2.418516 -0.005791 0.000156 9 17 0 3.347180 -1.013934 -1.615734 10 17 0 3.350283 -0.994984 1.625855 11 17 0 3.516740 1.804532 -0.011599 12 6 0 -0.000889 2.118474 -0.000933 13 8 0 0.001249 3.291967 -0.001565 14 15 0 -2.418957 -0.005810 -0.000252 15 17 0 -3.349990 -1.001396 1.621995 16 17 0 -3.517183 1.804542 -0.004321 17 17 0 -3.348328 -1.007615 -1.619624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141757 0.1404138 0.1403111 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.6190224965 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= 3403 NPrTT= 17831 LenC2= 3342 LenP2D= 12677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. 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) = -623.694147774 A.U. after 13 cycles Convg = 0.8848D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3342 LenP2D= 12677. 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 0.000837407 -0.000249693 0.000006872 2 6 -0.000465893 0.000197706 0.000578833 3 6 -0.000345331 0.000605403 -0.000009433 4 6 -0.000480635 0.000189185 -0.000581824 5 8 0.000148120 -0.000532020 0.000005498 6 8 0.000212509 -0.000008501 0.000506461 7 8 0.000204070 -0.000016418 -0.000506022 8 15 -0.000613290 -0.000081124 0.000005018 9 17 0.000060428 -0.000047340 0.000032698 10 17 0.000062189 -0.000050501 -0.000034473 11 17 0.000054361 0.000121079 -0.000000796 12 6 -0.000310274 -0.000514920 0.000000604 13 8 0.000129168 0.000441307 -0.000002589 14 15 0.000672783 -0.000076957 -0.000001031 15 17 -0.000057843 -0.000049986 -0.000037602 16 17 -0.000049319 0.000122014 -0.000000352 17 17 -0.000058451 -0.000049233 0.000038139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837407 RMS 0.000307709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000531724 RMS 0.000193373 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.54D-05 DEPred=-6.15D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.4270D+00 7.2000D-02 Trust test= 1.06D+00 RLast= 2.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03057 0.03173 0.03483 Eigenvalues --- 0.03581 0.04625 0.04691 0.04692 0.04699 Eigenvalues --- 0.04699 0.04704 0.04705 0.05412 0.06302 Eigenvalues --- 0.06419 0.10126 0.10176 0.11049 0.13051 Eigenvalues --- 0.15454 0.15463 0.15473 0.15554 0.17023 Eigenvalues --- 0.17024 0.17025 0.17046 0.17069 0.17921 Eigenvalues --- 0.19333 0.21641 0.24941 0.24979 0.24981 Eigenvalues --- 0.24982 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27988 1.15404 1.19606 1.19869 1.20078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.95780425D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07317 -0.07317 Iteration 1 RMS(Cart)= 0.00339631 RMS(Int)= 0.00001365 Iteration 2 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88792 -0.00007 -0.00011 -0.00067 -0.00077 3.88714 R2 3.88578 -0.00007 -0.00010 -0.00067 -0.00077 3.88501 R3 3.88790 -0.00007 -0.00011 -0.00067 -0.00077 3.88713 R4 4.57258 0.00044 0.00024 0.00428 0.00452 4.57710 R5 3.88867 -0.00007 -0.00008 -0.00063 -0.00072 3.88796 R6 4.57237 0.00051 0.00021 0.00492 0.00513 4.57750 R7 2.21875 0.00051 0.00011 0.00066 0.00077 2.21952 R8 2.22032 0.00053 0.00011 0.00069 0.00081 2.22113 R9 2.21878 0.00051 0.00011 0.00066 0.00077 2.21955 R10 4.00420 0.00002 0.00013 -0.00030 -0.00017 4.00403 R11 4.00408 0.00002 0.00013 -0.00029 -0.00016 4.00392 R12 4.00136 0.00008 0.00014 0.00007 0.00021 4.00157 R13 2.21758 0.00044 0.00010 0.00059 0.00069 2.21828 R14 4.00412 0.00003 0.00013 -0.00026 -0.00014 4.00399 R15 4.00136 0.00008 0.00014 0.00009 0.00023 4.00158 R16 4.00413 0.00003 0.00013 -0.00026 -0.00014 4.00399 A1 1.58214 0.00008 0.00004 0.00140 0.00144 1.58358 A2 1.57194 -0.00028 0.00005 -0.00108 -0.00103 1.57091 A3 1.55925 -0.00008 -0.00004 -0.00144 -0.00148 1.55777 A4 1.57078 0.00028 -0.00004 0.00116 0.00111 1.57190 A5 1.58232 0.00008 0.00004 0.00144 0.00148 1.58380 A6 1.54364 -0.00028 0.00000 -0.00130 -0.00130 1.54234 A7 1.54300 0.00016 -0.00006 0.00043 0.00037 1.54337 A8 1.57111 -0.00028 0.00005 -0.00108 -0.00103 1.57008 A9 1.55947 -0.00008 -0.00004 -0.00141 -0.00145 1.55803 A10 1.57060 0.00029 -0.00004 0.00118 0.00114 1.57174 A11 1.59857 -0.00015 0.00006 -0.00039 -0.00033 1.59824 A12 1.59798 0.00027 0.00000 0.00126 0.00126 1.59924 A13 2.03900 -0.00010 -0.00032 -0.00112 -0.00144 2.03756 A14 2.04013 -0.00011 -0.00033 -0.00118 -0.00150 2.03863 A15 2.08861 -0.00019 -0.00040 -0.00149 -0.00189 2.08671 A16 1.74189 0.00013 0.00047 0.00124 0.00170 1.74359 A17 1.74693 0.00019 0.00043 0.00175 0.00218 1.74912 A18 1.74703 0.00020 0.00043 0.00176 0.00219 1.74921 A19 2.03969 -0.00011 -0.00032 -0.00114 -0.00146 2.03823 A20 2.08860 -0.00019 -0.00041 -0.00146 -0.00186 2.08673 A21 2.03944 -0.00011 -0.00032 -0.00115 -0.00147 2.03797 A22 1.74700 0.00019 0.00043 0.00173 0.00216 1.74916 A23 1.74188 0.00013 0.00046 0.00124 0.00171 1.74358 A24 1.74698 0.00019 0.00043 0.00173 0.00216 1.74914 A25 3.14539 -0.00046 0.00041 -0.00962 -0.00921 3.13618 A26 3.14412 -0.00033 0.00030 -0.00700 -0.00670 3.13742 A27 3.14563 -0.00048 0.00044 -0.01000 -0.00956 3.13606 A28 3.14371 -0.00029 0.00024 -0.00610 -0.00586 3.13785 A29 3.16215 -0.00004 0.00035 -0.00021 0.00013 3.16229 A30 3.14178 0.00000 0.00001 -0.00003 -0.00003 3.14175 A31 3.12108 0.00004 -0.00035 0.00022 -0.00013 3.12095 A32 3.14138 0.00000 -0.00001 0.00003 0.00002 3.14140 D1 2.60759 0.00009 0.00010 0.00151 0.00161 2.60920 D2 0.54707 0.00009 -0.00001 0.00172 0.00171 0.54878 D3 -1.56488 0.00009 0.00005 0.00164 0.00169 -1.56319 D4 1.02548 0.00000 0.00006 0.00008 0.00014 1.02562 D5 -1.03504 0.00000 -0.00004 0.00028 0.00024 -1.03480 D6 3.13619 0.00000 0.00001 0.00021 0.00022 3.13641 D7 -0.55684 -0.00009 0.00002 -0.00139 -0.00137 -0.55821 D8 -2.61736 -0.00009 -0.00008 -0.00119 -0.00127 -2.61863 D9 1.55388 -0.00009 -0.00003 -0.00127 -0.00129 1.55259 D10 -2.11632 0.00000 0.00006 0.00005 0.00011 -2.11621 D11 2.10635 0.00000 -0.00004 0.00025 0.00020 2.10655 D12 -0.00560 0.00000 0.00001 0.00017 0.00018 -0.00542 D13 2.03339 -0.00004 0.00011 -0.00035 -0.00025 2.03315 D14 -2.12638 -0.00002 0.00006 -0.00011 -0.00005 -2.12644 D15 -0.00375 0.00000 0.00001 0.00013 0.00014 -0.00362 D16 -0.00377 0.00000 0.00001 0.00014 0.00015 -0.00361 D17 2.11964 0.00002 -0.00004 0.00039 0.00034 2.11998 D18 -2.04091 0.00004 -0.00009 0.00062 0.00053 -2.04038 D19 -2.12776 -0.00002 0.00006 -0.00007 -0.00001 -2.12776 D20 -0.00435 0.00000 0.00001 0.00017 0.00018 -0.00417 D21 2.11828 0.00002 -0.00004 0.00041 0.00037 2.11865 D22 -0.55091 -0.00007 0.00001 -0.00151 -0.00150 -0.55241 D23 1.56057 -0.00007 -0.00004 -0.00141 -0.00145 1.55912 D24 -2.61142 -0.00007 -0.00009 -0.00132 -0.00141 -2.61283 D25 1.03124 0.00000 0.00005 -0.00014 -0.00009 1.03115 D26 -3.14047 0.00000 0.00000 -0.00004 -0.00004 -3.14051 D27 -1.02927 0.00000 -0.00005 0.00005 -0.00001 -1.02928 D28 2.61357 0.00007 0.00009 0.00127 0.00136 2.61493 D29 -1.55814 0.00007 0.00004 0.00137 0.00141 -1.55673 D30 0.55306 0.00007 -0.00001 0.00146 0.00145 0.55450 D31 -2.11016 0.00000 0.00005 -0.00010 -0.00005 -2.11021 D32 0.00132 0.00000 0.00000 0.00000 -0.00001 0.00132 D33 2.11252 0.00000 -0.00005 0.00008 0.00003 2.11255 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.012568 0.001800 NO RMS Displacement 0.003398 0.001200 NO Predicted change in Energy=-1.321123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000658 0.058636 -0.000989 2 6 0 -0.001595 0.069232 -2.057950 3 6 0 -0.001653 -1.997165 0.014706 4 6 0 -0.002446 0.101087 2.055550 5 8 0 0.002683 -3.172494 0.023533 6 8 0 0.003419 0.143689 3.229296 7 8 0 0.004620 0.093701 -3.232198 8 15 0 -2.421805 -0.009099 0.000039 9 17 0 -3.347120 -1.004228 1.625767 10 17 0 -3.350236 -1.013610 -1.618049 11 17 0 -3.517561 1.802880 -0.004022 12 6 0 -0.001752 2.115989 -0.017181 13 8 0 0.002012 3.289807 -0.026590 14 15 0 2.420707 -0.008964 0.000232 15 17 0 3.348407 -1.019522 -1.614557 16 17 0 3.516402 1.803029 -0.011294 17 17 0 3.346888 -0.997907 1.629212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.056988 0.000000 3 C 2.055861 2.926756 0.000000 4 C 2.056979 4.113624 2.927064 0.000000 5 O 3.231224 3.852451 1.175370 3.852979 0.000000 6 O 3.231407 5.287773 3.862236 1.174533 4.612373 7 O 3.231404 1.174519 3.861884 5.287759 4.611705 8 P 2.422095 3.177873 3.132053 3.176565 3.985694 9 Cl 3.869732 5.090641 3.843643 3.548701 4.299966 10 Cl 3.870951 3.546753 3.853087 5.093680 4.312498 11 Cl 3.925685 4.425627 5.177094 4.415198 6.094852 12 C 2.057417 2.890320 4.113278 2.890683 5.288641 13 O 3.231273 3.807695 5.287134 3.808315 6.462495 14 P 2.422309 3.179587 3.133845 3.179326 3.981872 15 Cl 3.870692 3.550280 3.851387 5.094473 4.302615 16 Cl 3.925904 4.423929 5.178693 4.421622 6.091244 17 Cl 3.870387 5.093750 3.849399 3.550716 4.300085 6 7 8 9 10 6 O 0.000000 7 O 6.461687 0.000000 8 P 4.041429 4.042952 0.000000 9 Cl 3.887818 6.003285 2.118839 0.000000 10 Cl 6.006920 3.884157 2.118781 3.243831 0.000000 11 Cl 5.060094 5.074266 2.117538 3.250403 3.250492 12 C 3.798632 3.798160 3.220707 4.860712 4.854844 13 O 4.527565 4.526701 4.093700 5.690844 5.682403 14 P 4.036514 4.036908 4.842512 6.074598 6.077164 15 Cl 6.000409 3.877749 6.076448 7.438414 6.698646 16 Cl 5.059237 5.062474 6.208561 7.593984 7.593802 17 Cl 3.878440 5.999639 6.075340 6.694011 7.442877 11 12 13 14 15 11 Cl 0.000000 12 C 3.529748 0.000000 13 O 3.820845 1.173861 0.000000 14 P 6.208529 3.222428 4.090562 0.000000 15 Cl 7.596136 4.858662 5.682456 2.118819 0.000000 16 Cl 7.033966 3.532051 3.815976 2.117546 3.250456 17 Cl 7.591608 4.860077 5.684572 2.118819 3.243841 16 17 16 Cl 0.000000 17 Cl 3.250421 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 0.000475 0.060967 0.000534 2 6 0 0.001347 0.087727 2.057349 3 6 0 0.001520 -1.994893 0.000994 4 6 0 0.002327 0.087256 -2.056275 5 8 0 -0.002787 -3.170255 0.001403 6 8 0 -0.003501 0.120634 -3.230319 7 8 0 -0.004905 0.121423 3.231368 8 15 0 2.421624 -0.006715 0.000114 9 17 0 3.347014 -1.014566 -1.617714 10 17 0 3.350028 -0.998457 1.626075 11 17 0 3.517337 1.805267 -0.010029 12 6 0 0.001520 2.118384 0.000559 13 8 0 -0.002273 3.292240 0.000743 14 15 0 -2.420888 -0.006699 -0.000231 15 17 0 -3.348614 -1.004558 1.622419 16 17 0 -3.516626 1.805303 -0.002979 17 17 0 -3.346993 -1.008434 -1.621419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3139399 0.1403956 0.1402797 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4900725385 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= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. 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) = -623.694147076 A.U. after 13 cycles Convg = 0.9434D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. 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 -0.001373014 0.000017295 -0.000002142 2 6 0.000762884 -0.000019583 -0.000155026 3 6 0.000576349 -0.000159717 0.000001761 4 6 0.000773429 -0.000017734 0.000156588 5 8 -0.000248479 0.000157357 -0.000001600 6 8 -0.000342934 0.000036573 -0.000147750 7 8 -0.000337042 0.000038397 0.000146062 8 15 0.000127708 -0.000019645 0.000001603 9 17 -0.000081947 0.000046626 -0.000100398 10 17 -0.000080423 0.000044950 0.000099442 11 17 -0.000082969 -0.000099081 -0.000000002 12 6 0.000535376 0.000166983 -0.000000061 13 8 -0.000226385 -0.000162352 0.000000594 14 15 -0.000226291 -0.000022294 0.000000850 15 17 0.000074630 0.000047926 0.000105476 16 17 0.000074218 -0.000101978 0.000000859 17 17 0.000074890 0.000046278 -0.000106257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373014 RMS 0.000293885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000760727 RMS 0.000214214 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 6.99D-07 DEPred=-1.32D-05 R=-5.29D-02 Trust test=-5.29D-02 RLast= 1.98D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03070 0.03186 0.03507 Eigenvalues --- 0.03596 0.04617 0.04691 0.04692 0.04699 Eigenvalues --- 0.04700 0.04705 0.04706 0.05528 0.06419 Eigenvalues --- 0.08401 0.10001 0.10126 0.11124 0.12902 Eigenvalues --- 0.15422 0.15454 0.15466 0.15473 0.17023 Eigenvalues --- 0.17024 0.17025 0.17032 0.17069 0.17956 Eigenvalues --- 0.19188 0.23579 0.24939 0.24978 0.24981 Eigenvalues --- 0.24982 0.25000 0.25000 0.25000 0.25195 Eigenvalues --- 0.31694 1.12908 1.19603 1.19869 1.20081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.83106861D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47591 0.59608 -0.07199 Iteration 1 RMS(Cart)= 0.00193053 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88714 0.00001 0.00030 -0.00024 0.00006 3.88721 R2 3.88501 0.00000 0.00030 -0.00027 0.00004 3.88505 R3 3.88713 0.00001 0.00030 -0.00024 0.00006 3.88719 R4 4.57710 0.00012 -0.00213 0.00284 0.00071 4.57780 R5 3.88796 0.00000 0.00029 -0.00026 0.00003 3.88799 R6 4.57750 0.00000 -0.00248 0.00277 0.00029 4.57779 R7 2.21952 -0.00015 -0.00030 0.00019 -0.00010 2.21942 R8 2.22113 -0.00016 -0.00031 0.00020 -0.00011 2.22102 R9 2.21955 -0.00015 -0.00030 0.00019 -0.00010 2.21944 R10 4.00403 -0.00006 0.00022 -0.00049 -0.00028 4.00375 R11 4.00392 -0.00006 0.00021 -0.00048 -0.00028 4.00364 R12 4.00157 -0.00004 0.00003 -0.00023 -0.00020 4.00137 R13 2.21828 -0.00016 -0.00026 0.00015 -0.00011 2.21817 R14 4.00399 -0.00007 0.00019 -0.00049 -0.00029 4.00369 R15 4.00158 -0.00005 0.00002 -0.00023 -0.00022 4.00136 R16 4.00399 -0.00007 0.00020 -0.00049 -0.00029 4.00369 A1 1.58358 0.00002 -0.00072 0.00095 0.00024 1.58382 A2 1.57091 0.00045 0.00059 0.00011 0.00069 1.57160 A3 1.55777 -0.00002 0.00074 -0.00098 -0.00024 1.55754 A4 1.57190 -0.00045 -0.00063 -0.00005 -0.00068 1.57122 A5 1.58380 0.00002 -0.00074 0.00098 0.00024 1.58404 A6 1.54234 0.00032 0.00068 -0.00026 0.00042 1.54276 A7 1.54337 -0.00040 -0.00026 -0.00042 -0.00068 1.54269 A8 1.57008 0.00046 0.00059 0.00011 0.00070 1.57078 A9 1.55803 -0.00002 0.00072 -0.00096 -0.00024 1.55779 A10 1.57174 -0.00046 -0.00064 -0.00004 -0.00068 1.57106 A11 1.59824 0.00039 0.00024 0.00043 0.00066 1.59890 A12 1.59924 -0.00031 -0.00066 0.00026 -0.00041 1.59883 A13 2.03756 0.00019 0.00044 0.00011 0.00055 2.03811 A14 2.03863 0.00019 0.00047 0.00007 0.00054 2.03917 A15 2.08671 0.00018 0.00059 0.00004 0.00064 2.08735 A16 1.74359 -0.00022 -0.00043 -0.00038 -0.00082 1.74277 A17 1.74912 -0.00024 -0.00072 0.00004 -0.00068 1.74844 A18 1.74921 -0.00024 -0.00072 0.00005 -0.00067 1.74854 A19 2.03823 0.00019 0.00045 0.00009 0.00053 2.03876 A20 2.08673 0.00017 0.00058 0.00004 0.00062 2.08736 A21 2.03797 0.00019 0.00045 0.00008 0.00053 2.03850 A22 1.74916 -0.00023 -0.00071 0.00005 -0.00066 1.74851 A23 1.74358 -0.00022 -0.00044 -0.00038 -0.00081 1.74277 A24 1.74914 -0.00023 -0.00070 0.00005 -0.00066 1.74848 A25 3.13618 0.00075 0.00523 0.00078 0.00601 3.14219 A26 3.13742 0.00055 0.00380 0.00064 0.00445 3.14187 A27 3.13606 0.00076 0.00545 0.00062 0.00607 3.14213 A28 3.13785 0.00050 0.00331 0.00078 0.00408 3.14194 A29 3.16229 0.00006 0.00027 -0.00003 0.00024 3.16253 A30 3.14175 0.00000 0.00002 -0.00003 0.00000 3.14175 A31 3.12095 -0.00006 -0.00027 0.00003 -0.00025 3.12070 A32 3.14140 0.00000 -0.00002 0.00002 0.00000 3.14140 D1 2.60920 0.00001 -0.00075 0.00091 0.00017 2.60937 D2 0.54878 0.00000 -0.00090 0.00130 0.00040 0.54918 D3 -1.56319 0.00001 -0.00084 0.00112 0.00028 -1.56290 D4 1.02562 0.00000 -0.00001 -0.00004 -0.00005 1.02557 D5 -1.03480 0.00000 -0.00017 0.00035 0.00018 -1.03462 D6 3.13641 0.00000 -0.00010 0.00017 0.00007 3.13648 D7 -0.55821 0.00000 0.00074 -0.00101 -0.00027 -0.55848 D8 -2.61863 -0.00001 0.00059 -0.00062 -0.00004 -2.61867 D9 1.55259 -0.00001 0.00065 -0.00081 -0.00015 1.55243 D10 -2.11621 0.00000 0.00001 -0.00006 -0.00005 -2.11626 D11 2.10655 0.00000 -0.00015 0.00033 0.00018 2.10673 D12 -0.00542 0.00000 -0.00008 0.00015 0.00006 -0.00535 D13 2.03315 -0.00004 0.00023 -0.00055 -0.00032 2.03283 D14 -2.12644 -0.00002 0.00008 -0.00021 -0.00013 -2.12656 D15 -0.00362 0.00000 -0.00006 0.00013 0.00006 -0.00355 D16 -0.00361 0.00000 -0.00007 0.00012 0.00005 -0.00356 D17 2.11998 0.00002 -0.00022 0.00046 0.00024 2.12023 D18 -2.04038 0.00004 -0.00037 0.00080 0.00043 -2.03995 D19 -2.12776 -0.00002 0.00007 -0.00019 -0.00013 -2.12789 D20 -0.00417 0.00000 -0.00008 0.00015 0.00006 -0.00411 D21 2.11865 0.00002 -0.00023 0.00048 0.00025 2.11890 D22 -0.55241 -0.00003 0.00080 -0.00118 -0.00039 -0.55279 D23 1.55912 -0.00003 0.00072 -0.00098 -0.00026 1.55885 D24 -2.61283 -0.00004 0.00065 -0.00079 -0.00014 -2.61297 D25 1.03115 0.00000 0.00010 -0.00023 -0.00013 1.03102 D26 -3.14051 0.00000 0.00002 -0.00003 -0.00001 -3.14052 D27 -1.02928 0.00000 -0.00005 0.00016 0.00011 -1.02916 D28 2.61493 0.00004 -0.00062 0.00075 0.00013 2.61506 D29 -1.55673 0.00003 -0.00070 0.00095 0.00025 -1.55648 D30 0.55450 0.00003 -0.00077 0.00114 0.00037 0.55488 D31 -2.11021 0.00000 0.00008 -0.00020 -0.00013 -2.11033 D32 0.00132 0.00000 0.00000 0.00000 0.00000 0.00131 D33 2.11255 0.00000 -0.00007 0.00018 0.00012 2.11267 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.007872 0.001800 NO RMS Displacement 0.001930 0.001200 NO Predicted change in Energy=-9.032124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000054 0.058707 -0.000986 2 6 0 0.000527 0.069814 -2.057977 3 6 0 0.000192 -1.997113 0.014686 4 6 0 -0.000306 0.101630 2.055577 5 8 0 -0.000049 -3.172393 0.023502 6 8 0 -0.000747 0.144832 3.229261 7 8 0 0.000497 0.094901 -3.232175 8 15 0 -2.421458 -0.009349 0.000047 9 17 0 -3.347619 -1.004391 1.625154 10 17 0 -3.350710 -1.013952 -1.617322 11 17 0 -3.518543 1.801700 -0.004114 12 6 0 0.000057 2.116077 -0.017161 13 8 0 -0.000346 3.289843 -0.026561 14 15 0 2.421565 -0.009202 0.000228 15 17 0 3.350075 -1.019756 -1.613892 16 17 0 3.518554 1.801873 -0.011287 17 17 0 3.348568 -0.998162 1.628527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057021 0.000000 3 C 2.055880 2.927135 0.000000 4 C 2.057011 4.113677 2.927449 0.000000 5 O 3.231193 3.852851 1.175313 3.853382 0.000000 6 O 3.231395 5.287770 3.862826 1.174479 4.613119 7 O 3.231391 1.174465 3.862464 5.287756 4.612444 8 P 2.422468 3.179267 3.133019 3.177971 3.983543 9 Cl 3.870585 5.092097 3.845380 3.551486 4.297877 10 Cl 3.871791 3.549579 3.854686 5.095088 4.310233 11 Cl 3.926648 4.427374 5.178112 4.417076 6.092797 12 C 2.057434 2.890004 4.113314 2.890371 5.288627 13 O 3.231237 3.807262 5.287118 3.807887 6.462430 14 P 2.422463 3.178660 3.132897 3.178396 3.983783 15 Cl 3.871329 3.550189 3.850871 5.093875 4.305605 16 Cl 3.926649 4.423289 5.178015 4.420988 6.093037 17 Cl 3.871025 5.093159 3.848897 3.550616 4.303095 6 7 8 9 10 6 O 0.000000 7 O 6.461628 0.000000 8 P 4.038742 4.040296 0.000000 9 Cl 3.885283 6.000997 2.118692 0.000000 10 Cl 6.004532 3.881738 2.118636 3.242492 0.000000 11 Cl 5.057155 5.071211 2.117431 3.249288 3.249385 12 C 3.798035 3.797560 3.222029 4.862248 4.856464 13 O 4.526751 4.525883 4.092330 5.689714 5.681383 14 P 4.039551 4.039906 4.843023 6.075712 6.078253 15 Cl 6.003366 3.883423 6.077525 7.439809 6.700788 16 Cl 5.062847 5.066024 6.210024 7.595880 7.595723 17 Cl 3.884160 6.002565 6.076422 6.696192 7.444201 11 12 13 14 15 11 Cl 0.000000 12 C 3.532641 0.000000 13 O 3.820051 1.173804 0.000000 14 P 6.210014 3.221928 4.092685 0.000000 15 Cl 7.598021 4.858561 5.684856 2.118663 0.000000 16 Cl 7.037101 3.532503 3.820595 2.117431 3.249357 17 Cl 7.593548 4.859970 5.686962 2.118663 3.242492 16 17 16 Cl 0.000000 17 Cl 3.249320 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 -0.000025 0.061184 0.000550 2 6 0 -0.000570 0.087816 2.057398 3 6 0 -0.000109 -1.994696 0.000394 4 6 0 0.000406 0.088583 -2.056279 5 8 0 0.000163 -3.170009 0.000449 6 8 0 0.000887 0.122926 -3.230255 7 8 0 -0.000582 0.121765 3.231373 8 15 0 2.421489 -0.006815 0.000115 9 17 0 3.347733 -1.014069 -1.617404 10 17 0 3.350711 -0.999157 1.625052 11 17 0 3.518527 1.804244 -0.009356 12 6 0 -0.000082 2.118618 0.001196 13 8 0 0.000290 3.292421 0.001736 14 15 0 -2.421534 -0.006796 -0.000237 15 17 0 -3.350074 -1.005163 1.621433 16 17 0 -3.518571 1.804286 -0.002430 17 17 0 -3.348455 -1.008042 -1.621057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140423 0.1403351 0.1402158 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4246264096 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= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. 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) = -623.694155754 A.U. after 12 cycles Convg = 0.9036D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. 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 0.000075399 0.000034232 -0.000002489 2 6 -0.000034592 -0.000033296 -0.000046366 3 6 -0.000038806 -0.000055789 0.000001428 4 6 -0.000028191 -0.000032973 0.000047673 5 8 0.000016688 0.000056655 -0.000000966 6 8 0.000011846 0.000036005 -0.000048629 7 8 0.000015187 0.000036421 0.000047195 8 15 0.000108441 -0.000028300 0.000002018 9 17 -0.000022405 0.000010570 -0.000014483 10 17 -0.000021102 0.000008945 0.000013713 11 17 -0.000028144 -0.000011742 -0.000000632 12 6 -0.000042514 0.000052775 0.000001095 13 8 0.000019349 -0.000052779 -0.000000260 14 15 -0.000103928 -0.000028678 0.000000767 15 17 0.000022184 0.000009890 0.000013840 16 17 0.000028273 -0.000011296 0.000000212 17 17 0.000022317 0.000009361 -0.000014117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108441 RMS 0.000036534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064007 RMS 0.000029271 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.68D-06 DEPred=-9.03D-06 R= 9.61D-01 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 7.1352D-01 3.2912D-02 Trust test= 9.61D-01 RLast= 1.10D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03065 0.03181 0.03490 Eigenvalues --- 0.03591 0.04455 0.04691 0.04693 0.04699 Eigenvalues --- 0.04700 0.04705 0.04707 0.05855 0.06419 Eigenvalues --- 0.09814 0.10125 0.10165 0.11158 0.13030 Eigenvalues --- 0.15454 0.15462 0.15473 0.15503 0.17023 Eigenvalues --- 0.17024 0.17025 0.17030 0.17069 0.17940 Eigenvalues --- 0.19150 0.24749 0.24939 0.24978 0.24981 Eigenvalues --- 0.24982 0.25000 0.25000 0.25000 0.25458 Eigenvalues --- 0.32888 1.15141 1.19604 1.19869 1.20083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.56840463D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92920 0.03338 0.01563 0.02179 Iteration 1 RMS(Cart)= 0.00068866 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88721 0.00000 0.00006 -0.00006 -0.00001 3.88720 R2 3.88505 0.00000 0.00006 -0.00006 -0.00001 3.88504 R3 3.88719 0.00000 0.00006 -0.00006 -0.00001 3.88718 R4 4.57780 -0.00004 -0.00029 0.00002 -0.00027 4.57753 R5 3.88799 0.00000 0.00005 -0.00005 0.00000 3.88799 R6 4.57779 -0.00003 -0.00028 0.00002 -0.00025 4.57754 R7 2.21942 -0.00005 -0.00005 0.00002 -0.00004 2.21938 R8 2.22102 -0.00006 -0.00006 0.00001 -0.00005 2.22097 R9 2.21944 -0.00005 -0.00005 0.00001 -0.00004 2.21940 R10 4.00375 -0.00001 -0.00001 0.00004 0.00003 4.00377 R11 4.00364 -0.00001 -0.00001 0.00004 0.00003 4.00367 R12 4.00137 0.00000 -0.00003 0.00012 0.00009 4.00145 R13 2.21817 -0.00005 -0.00005 0.00001 -0.00004 2.21812 R14 4.00369 -0.00001 -0.00001 0.00004 0.00003 4.00372 R15 4.00136 0.00000 -0.00003 0.00012 0.00009 4.00145 R16 4.00369 -0.00001 -0.00001 0.00004 0.00003 4.00372 A1 1.58382 0.00001 -0.00008 0.00026 0.00018 1.58399 A2 1.57160 -0.00002 -0.00002 0.00001 -0.00001 1.57159 A3 1.55754 -0.00001 0.00008 -0.00026 -0.00017 1.55736 A4 1.57122 0.00002 0.00002 0.00000 0.00002 1.57124 A5 1.58404 0.00001 -0.00008 0.00026 0.00017 1.58421 A6 1.54276 -0.00006 0.00002 -0.00026 -0.00024 1.54252 A7 1.54269 -0.00001 0.00005 -0.00020 -0.00015 1.54254 A8 1.57078 -0.00002 -0.00002 0.00003 0.00000 1.57078 A9 1.55779 -0.00001 0.00008 -0.00026 -0.00018 1.55761 A10 1.57106 0.00002 0.00002 0.00000 0.00002 1.57107 A11 1.59890 0.00001 -0.00005 0.00021 0.00015 1.59905 A12 1.59883 0.00006 -0.00002 0.00026 0.00024 1.59907 A13 2.03811 0.00005 0.00011 0.00007 0.00018 2.03829 A14 2.03917 0.00004 0.00012 0.00004 0.00015 2.03932 A15 2.08735 0.00004 0.00015 0.00004 0.00019 2.08754 A16 1.74277 -0.00004 -0.00014 -0.00004 -0.00019 1.74258 A17 1.74844 -0.00006 -0.00016 -0.00007 -0.00023 1.74821 A18 1.74854 -0.00006 -0.00016 -0.00007 -0.00023 1.74831 A19 2.03876 0.00004 0.00011 0.00005 0.00017 2.03893 A20 2.08736 0.00004 0.00015 0.00004 0.00018 2.08754 A21 2.03850 0.00004 0.00011 0.00006 0.00017 2.03867 A22 1.74851 -0.00006 -0.00016 -0.00007 -0.00023 1.74827 A23 1.74277 -0.00004 -0.00014 -0.00005 -0.00019 1.74258 A24 1.74848 -0.00006 -0.00016 -0.00007 -0.00023 1.74825 A25 3.14219 -0.00003 -0.00020 0.00007 -0.00014 3.14205 A26 3.14187 -0.00004 -0.00015 -0.00021 -0.00036 3.14150 A27 3.14213 -0.00003 -0.00020 0.00023 0.00002 3.14215 A28 3.14194 -0.00004 -0.00014 -0.00038 -0.00052 3.14142 A29 3.16253 0.00006 -0.00013 0.00146 0.00133 3.16386 A30 3.14175 0.00000 0.00000 0.00002 0.00002 3.14177 A31 3.12070 -0.00006 0.00013 -0.00146 -0.00134 3.11937 A32 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D1 2.60937 0.00002 -0.00010 0.00040 0.00030 2.60967 D2 0.54918 0.00001 -0.00009 0.00037 0.00028 0.54946 D3 -1.56290 0.00001 -0.00010 0.00040 0.00030 -1.56260 D4 1.02557 0.00001 -0.00002 0.00014 0.00012 1.02569 D5 -1.03462 -0.00001 -0.00001 0.00011 0.00010 -1.03452 D6 3.13648 0.00000 -0.00002 0.00014 0.00013 3.13661 D7 -0.55848 -0.00001 0.00006 -0.00011 -0.00005 -0.55853 D8 -2.61867 -0.00002 0.00007 -0.00014 -0.00007 -2.61874 D9 1.55243 -0.00001 0.00007 -0.00011 -0.00005 1.55239 D10 -2.11626 0.00001 -0.00002 0.00015 0.00013 -2.11614 D11 2.10673 -0.00001 -0.00001 0.00012 0.00011 2.10684 D12 -0.00535 0.00000 -0.00002 0.00015 0.00013 -0.00522 D13 2.03283 -0.00002 0.00000 -0.00004 -0.00004 2.03279 D14 -2.12656 -0.00001 -0.00001 0.00003 0.00003 -2.12654 D15 -0.00355 0.00000 -0.00001 0.00012 0.00011 -0.00344 D16 -0.00356 0.00000 -0.00001 0.00012 0.00011 -0.00345 D17 2.12023 0.00001 -0.00002 0.00020 0.00018 2.12041 D18 -2.03995 0.00002 -0.00002 0.00029 0.00026 -2.03968 D19 -2.12789 -0.00001 -0.00001 0.00006 0.00005 -2.12784 D20 -0.00411 0.00000 -0.00001 0.00014 0.00012 -0.00398 D21 2.11890 0.00001 -0.00002 0.00022 0.00020 2.11911 D22 -0.55279 0.00000 0.00008 -0.00025 -0.00017 -0.55296 D23 1.55885 -0.00001 0.00009 -0.00027 -0.00018 1.55867 D24 -2.61297 -0.00002 0.00009 -0.00028 -0.00019 -2.61316 D25 1.03102 0.00001 0.00000 0.00001 0.00001 1.03103 D26 -3.14052 0.00000 0.00000 -0.00001 -0.00001 -3.14052 D27 -1.02916 -0.00001 0.00001 -0.00002 -0.00001 -1.02917 D28 2.61506 0.00002 -0.00009 0.00027 0.00018 2.61524 D29 -1.55648 0.00001 -0.00008 0.00025 0.00017 -1.55631 D30 0.55488 0.00000 -0.00008 0.00024 0.00016 0.55504 D31 -2.11033 0.00001 0.00000 0.00001 0.00000 -2.11033 D32 0.00131 0.00000 0.00000 -0.00001 -0.00001 0.00130 D33 2.11267 -0.00001 0.00001 -0.00002 -0.00002 2.11265 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003484 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-2.158889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000017 0.058748 -0.000979 2 6 0 0.000439 0.070247 -2.057964 3 6 0 0.000071 -1.997069 0.014663 4 6 0 -0.000351 0.101997 2.055574 5 8 0 0.000211 -3.172324 0.023442 6 8 0 -0.000802 0.146578 3.229185 7 8 0 0.000560 0.096745 -3.232110 8 15 0 -2.421339 -0.009791 0.000064 9 17 0 -3.347648 -1.004772 1.625143 10 17 0 -3.350692 -1.014664 -1.617100 11 17 0 -3.519152 1.800872 -0.004295 12 6 0 -0.000080 2.116118 -0.017115 13 8 0 0.000067 3.289861 -0.026511 14 15 0 2.421381 -0.009622 0.000219 15 17 0 3.350015 -1.020250 -1.613804 16 17 0 3.519073 1.801083 -0.011285 17 17 0 3.348540 -0.998695 1.628381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057017 0.000000 3 C 2.055877 2.927385 0.000000 4 C 2.057007 4.113660 2.927694 0.000000 5 O 3.231165 3.853118 1.175288 3.853666 0.000000 6 O 3.231358 5.287700 3.863725 1.174458 4.614315 7 O 3.231355 1.174445 3.863366 5.287687 4.613614 8 P 2.422326 3.179135 3.132525 3.177860 3.983223 9 Cl 3.870686 5.092213 3.845195 3.551704 4.297894 10 Cl 3.871862 3.549855 3.854269 5.095120 4.309922 11 Cl 3.926775 4.427205 5.177804 4.417148 6.092566 12 C 2.057433 2.889750 4.113310 2.890108 5.288598 13 O 3.231214 3.806930 5.287091 3.807565 6.462378 14 P 2.422329 3.178594 3.132555 3.178322 3.983126 15 Cl 3.871424 3.550509 3.850740 5.093989 4.305018 16 Cl 3.926779 4.423288 5.177838 4.420990 6.092486 17 Cl 3.871124 5.093285 3.848776 3.550928 4.302535 6 7 8 9 10 6 O 0.000000 7 O 6.461488 0.000000 8 P 4.038647 4.040284 0.000000 9 Cl 3.885863 6.001395 2.118706 0.000000 10 Cl 6.004725 3.882574 2.118653 3.242259 0.000000 11 Cl 5.056764 5.070623 2.117478 3.249018 3.249117 12 C 3.797045 3.796586 3.222154 4.862425 4.856784 13 O 4.525459 4.524584 4.092874 5.690257 5.682121 14 P 4.039504 4.039758 4.842720 6.075558 6.078047 15 Cl 6.003666 3.883998 6.077345 7.439738 6.700710 16 Cl 5.062367 5.065414 6.210305 7.596221 7.596101 17 Cl 3.884883 6.002777 6.076253 6.696192 7.443998 11 12 13 14 15 11 Cl 0.000000 12 C 3.533188 0.000000 13 O 3.821320 1.173781 0.000000 14 P 6.210301 3.222195 4.092684 0.000000 15 Cl 7.598335 4.858946 5.684954 2.118679 0.000000 16 Cl 7.038229 3.533231 3.821007 2.117478 3.249087 17 Cl 7.593971 4.860346 5.687059 2.118679 3.242257 16 17 16 Cl 0.000000 17 Cl 3.249053 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 0.000000 0.061399 0.000553 2 6 0 -0.000513 0.088003 2.057399 3 6 0 0.000021 -1.994478 0.000009 4 6 0 0.000457 0.089544 -2.056261 5 8 0 -0.000076 -3.169766 -0.000139 6 8 0 0.000958 0.125505 -3.230169 7 8 0 -0.000686 0.123123 3.231319 8 15 0 2.421358 -0.007058 0.000119 9 17 0 3.347775 -1.013912 -1.617569 10 17 0 3.350677 -0.999994 1.624660 11 17 0 3.519106 1.803628 -0.008771 12 6 0 0.000022 2.118832 0.001580 13 8 0 -0.000168 3.292612 0.002356 14 15 0 -2.421362 -0.007066 -0.000248 15 17 0 -3.350029 -1.005848 1.621113 16 17 0 -3.519120 1.803635 -0.002089 17 17 0 -3.348413 -1.008103 -1.621143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140640 0.1403294 0.1402091 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4232932920 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= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. 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) = -623.694155996 A.U. after 11 cycles Convg = 0.5578D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. 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 0.000003399 -0.000070681 0.000001083 2 6 -0.000015719 0.000048715 -0.000017057 3 6 0.000012561 -0.000026923 -0.000000979 4 6 -0.000020053 0.000048893 0.000017120 5 8 -0.000005694 0.000018735 0.000000351 6 8 0.000010119 -0.000007038 -0.000012761 7 8 0.000006884 -0.000006956 0.000012202 8 15 0.000027230 -0.000009983 0.000002040 9 17 -0.000000420 0.000002677 -0.000004128 10 17 0.000000852 0.000001232 0.000003362 11 17 -0.000007261 0.000001944 -0.000000801 12 6 0.000017410 0.000018150 -0.000000735 13 8 -0.000008827 -0.000015164 0.000000423 14 15 -0.000027547 -0.000009388 -0.000000336 15 17 -0.000000296 0.000002315 0.000003355 16 17 0.000007761 0.000001401 0.000000298 17 17 -0.000000399 0.000002071 -0.000003439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070681 RMS 0.000017521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022716 RMS 0.000011650 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.43D-07 DEPred=-2.16D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.37D-03 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.03000 0.03072 0.03182 Eigenvalues --- 0.03589 0.03591 0.04691 0.04696 0.04699 Eigenvalues --- 0.04700 0.04705 0.04896 0.06419 0.07698 Eigenvalues --- 0.09514 0.09869 0.10125 0.11153 0.13086 Eigenvalues --- 0.15454 0.15463 0.15474 0.15552 0.16940 Eigenvalues --- 0.17023 0.17024 0.17025 0.17069 0.17934 Eigenvalues --- 0.18457 0.23787 0.24936 0.24980 0.24981 Eigenvalues --- 0.24998 0.25000 0.25000 0.25068 0.26641 Eigenvalues --- 0.32772 1.14279 1.19604 1.19869 1.20069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.09971938D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07588 -0.01840 -0.02419 -0.04834 0.01505 Iteration 1 RMS(Cart)= 0.00069489 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88720 0.00001 0.00000 0.00002 0.00002 3.88722 R2 3.88504 0.00001 0.00000 0.00004 0.00004 3.88508 R3 3.88718 0.00001 0.00000 0.00002 0.00002 3.88720 R4 4.57753 -0.00002 0.00012 -0.00034 -0.00021 4.57732 R5 3.88799 0.00000 0.00000 0.00001 0.00001 3.88799 R6 4.57754 -0.00002 0.00012 -0.00035 -0.00022 4.57732 R7 2.21938 -0.00001 -0.00001 -0.00001 -0.00001 2.21937 R8 2.22097 -0.00002 -0.00001 -0.00002 -0.00002 2.22095 R9 2.21940 -0.00001 -0.00001 -0.00001 -0.00001 2.21939 R10 4.00377 0.00000 -0.00005 0.00003 -0.00001 4.00376 R11 4.00367 0.00000 -0.00004 0.00004 -0.00001 4.00367 R12 4.00145 0.00001 -0.00003 0.00011 0.00008 4.00154 R13 2.21812 -0.00002 -0.00001 -0.00001 -0.00002 2.21810 R14 4.00372 0.00000 -0.00005 0.00004 -0.00001 4.00371 R15 4.00145 0.00001 -0.00003 0.00011 0.00008 4.00154 R16 4.00372 0.00000 -0.00005 0.00004 -0.00001 4.00371 A1 1.58399 0.00002 0.00007 0.00035 0.00041 1.58441 A2 1.57159 -0.00001 -0.00001 -0.00002 -0.00002 1.57157 A3 1.55736 -0.00002 -0.00007 -0.00035 -0.00042 1.55695 A4 1.57124 0.00001 0.00001 0.00003 0.00004 1.57128 A5 1.58421 0.00002 0.00007 0.00035 0.00042 1.58463 A6 1.54252 -0.00001 -0.00004 -0.00011 -0.00015 1.54237 A7 1.54254 -0.00002 -0.00003 -0.00018 -0.00020 1.54234 A8 1.57078 -0.00001 0.00000 0.00000 0.00000 1.57078 A9 1.55761 -0.00002 -0.00007 -0.00035 -0.00042 1.55720 A10 1.57107 0.00001 0.00001 0.00003 0.00004 1.57112 A11 1.59905 0.00002 0.00003 0.00018 0.00020 1.59925 A12 1.59907 0.00001 0.00004 0.00011 0.00015 1.59923 A13 2.03829 0.00000 0.00006 0.00000 0.00007 2.03835 A14 2.03932 0.00000 0.00006 -0.00004 0.00002 2.03934 A15 2.08754 0.00001 0.00007 0.00003 0.00011 2.08764 A16 1.74258 0.00000 -0.00010 0.00003 -0.00007 1.74251 A17 1.74821 -0.00001 -0.00007 -0.00001 -0.00008 1.74812 A18 1.74831 -0.00001 -0.00007 -0.00001 -0.00009 1.74822 A19 2.03893 0.00000 0.00006 -0.00002 0.00004 2.03897 A20 2.08754 0.00001 0.00007 0.00004 0.00011 2.08765 A21 2.03867 0.00000 0.00006 -0.00002 0.00004 2.03872 A22 1.74827 -0.00001 -0.00007 -0.00001 -0.00009 1.74819 A23 1.74258 0.00000 -0.00010 0.00003 -0.00007 1.74251 A24 1.74825 -0.00001 -0.00007 -0.00002 -0.00009 1.74816 A25 3.14205 -0.00002 -0.00006 -0.00020 -0.00025 3.14180 A26 3.14150 0.00001 -0.00006 0.00031 0.00026 3.14176 A27 3.14215 -0.00002 -0.00006 -0.00029 -0.00035 3.14180 A28 3.14142 0.00002 -0.00005 0.00039 0.00034 3.14176 A29 3.16386 -0.00001 0.00005 0.00032 0.00036 3.16423 A30 3.14177 0.00000 0.00000 -0.00001 -0.00001 3.14177 A31 3.11937 0.00001 -0.00005 -0.00032 -0.00037 3.11900 A32 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 2.60967 0.00002 0.00007 0.00051 0.00058 2.61025 D2 0.54946 0.00002 0.00010 0.00051 0.00061 0.55007 D3 -1.56260 0.00002 0.00009 0.00053 0.00062 -1.56199 D4 1.02569 0.00000 0.00000 0.00016 0.00016 1.02585 D5 -1.03452 0.00000 0.00004 0.00016 0.00019 -1.03432 D6 3.13661 0.00000 0.00002 0.00018 0.00020 3.13681 D7 -0.55853 -0.00002 -0.00007 -0.00019 -0.00026 -0.55878 D8 -2.61874 -0.00002 -0.00003 -0.00019 -0.00023 -2.61896 D9 1.55239 -0.00002 -0.00005 -0.00017 -0.00022 1.55217 D10 -2.11614 0.00000 0.00000 0.00016 0.00016 -2.11598 D11 2.10684 0.00000 0.00003 0.00016 0.00019 2.10703 D12 -0.00522 0.00000 0.00002 0.00018 0.00020 -0.00502 D13 2.03279 -0.00001 -0.00005 0.00004 -0.00001 2.03278 D14 -2.12654 0.00000 -0.00002 0.00009 0.00007 -2.12646 D15 -0.00344 0.00000 0.00001 0.00015 0.00017 -0.00328 D16 -0.00345 0.00000 0.00001 0.00015 0.00017 -0.00328 D17 2.12041 0.00000 0.00005 0.00020 0.00025 2.12066 D18 -2.03968 0.00001 0.00008 0.00026 0.00034 -2.03934 D19 -2.12784 0.00000 -0.00002 0.00013 0.00011 -2.12773 D20 -0.00398 0.00000 0.00002 0.00018 0.00020 -0.00379 D21 2.11911 0.00001 0.00005 0.00024 0.00029 2.11939 D22 -0.55296 -0.00002 -0.00009 -0.00035 -0.00044 -0.55340 D23 1.55867 -0.00002 -0.00007 -0.00035 -0.00042 1.55825 D24 -2.61316 -0.00002 -0.00005 -0.00036 -0.00041 -2.61357 D25 1.03103 0.00000 -0.00002 0.00000 -0.00002 1.03100 D26 -3.14052 0.00000 0.00000 -0.00001 -0.00001 -3.14053 D27 -1.02917 0.00000 0.00002 -0.00001 0.00000 -1.02917 D28 2.61524 0.00002 0.00005 0.00035 0.00039 2.61563 D29 -1.55631 0.00002 0.00007 0.00034 0.00041 -1.55590 D30 0.55504 0.00002 0.00008 0.00034 0.00042 0.55546 D31 -2.11033 0.00000 -0.00002 0.00000 -0.00002 -2.11035 D32 0.00130 0.00000 0.00000 0.00000 -0.00001 0.00130 D33 2.11265 0.00000 0.00002 -0.00001 0.00001 2.11266 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003249 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-8.906926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000017 0.058724 -0.000965 2 6 0 0.000374 0.071129 -2.057954 3 6 0 0.000120 -1.997113 0.014622 4 6 0 -0.000396 0.102778 2.055580 5 8 0 -0.000016 -3.172357 0.023374 6 8 0 -0.000451 0.148140 3.229154 7 8 0 0.000763 0.098464 -3.232074 8 15 0 -2.421213 -0.010233 0.000063 9 17 0 -3.347487 -1.005123 1.625209 10 17 0 -3.350412 -1.015526 -1.616925 11 17 0 -3.519557 1.800159 -0.004624 12 6 0 -0.000023 2.116097 -0.017051 13 8 0 -0.000245 3.289830 -0.026414 14 15 0 2.421252 -0.010073 0.000221 15 17 0 3.349776 -1.020842 -1.613771 16 17 0 3.519492 1.800351 -0.011253 17 17 0 3.348317 -0.999343 1.628312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057026 0.000000 3 C 2.055897 2.928002 0.000000 4 C 2.057016 4.113655 2.928319 0.000000 5 O 3.231173 3.853846 1.175276 3.854396 0.000000 6 O 3.231356 5.287668 3.864625 1.174450 4.615487 7 O 3.231353 1.174438 3.864256 5.287655 4.614782 8 P 2.422213 3.179015 3.132213 3.177779 3.982683 9 Cl 3.870659 5.092365 3.845063 3.551857 4.297481 10 Cl 3.871785 3.550084 3.853767 5.095145 4.309020 11 Cl 3.926833 4.426695 5.177622 4.417017 6.092115 12 C 2.057436 2.889148 4.113332 2.889507 5.288609 13 O 3.231206 3.806204 5.287103 3.806836 6.462379 14 P 2.422213 3.178574 3.132159 3.178303 3.982853 15 Cl 3.871368 3.550801 3.850320 5.094145 4.304692 16 Cl 3.926840 4.423051 5.177585 4.420764 6.092287 17 Cl 3.871067 5.093445 3.848372 3.551211 4.302226 6 7 8 9 10 6 O 0.000000 7 O 6.461418 0.000000 8 P 4.038836 4.040358 0.000000 9 Cl 3.886555 6.001823 2.118700 0.000000 10 Cl 6.005068 3.883304 2.118650 3.242152 0.000000 11 Cl 5.056738 5.069995 2.117522 3.248934 3.249032 12 C 3.796143 3.795684 3.222380 4.862566 4.857136 13 O 4.524261 4.523392 4.092946 5.690212 5.682380 14 P 4.039267 4.039589 4.842466 6.075283 6.077681 15 Cl 6.003704 3.884281 6.077015 7.439394 6.700191 16 Cl 5.061623 5.064737 6.210501 7.596321 7.596244 17 Cl 3.885055 6.002887 6.075937 6.695807 7.443440 11 12 13 14 15 11 Cl 0.000000 12 C 3.533708 0.000000 13 O 3.821669 1.173770 0.000000 14 P 6.210490 3.222340 4.093131 0.000000 15 Cl 7.598364 4.859121 5.685441 2.118675 0.000000 16 Cl 7.039052 3.533655 3.821953 2.117521 3.248999 17 Cl 7.594168 4.860511 5.687529 2.118675 3.242155 16 17 16 Cl 0.000000 17 Cl 3.248963 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 0.000000 0.061572 0.000546 2 6 0 -0.000433 0.088763 2.057392 3 6 0 -0.000037 -1.994324 -0.000263 4 6 0 0.000486 0.090842 -2.056262 5 8 0 0.000137 -3.169601 -0.000567 6 8 0 0.000582 0.127766 -3.230132 7 8 0 -0.000865 0.124537 3.231285 8 15 0 2.421232 -0.007313 0.000101 9 17 0 3.347597 -1.013830 -1.617818 10 17 0 3.350405 -1.000927 1.624307 11 17 0 3.519518 1.803101 -0.008186 12 6 0 -0.000026 2.119008 0.001842 13 8 0 0.000158 3.292778 0.002768 14 15 0 -2.421233 -0.007310 -0.000234 15 17 0 -3.349783 -1.006481 1.620950 16 17 0 -3.519531 1.803114 -0.001813 17 17 0 -3.348207 -1.008287 -1.621205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140684 0.1403325 0.1402106 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4265037989 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= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. 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) = -623.694156081 A.U. after 11 cycles Convg = 0.4308D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. 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 0.000001685 -0.000021183 -0.000000241 2 6 0.000016631 0.000011671 -0.000003849 3 6 -0.000019864 -0.000007023 -0.000000216 4 6 0.000019239 0.000011539 0.000004298 5 8 0.000009348 0.000001778 0.000000202 6 8 -0.000009091 -0.000001523 -0.000000349 7 8 -0.000008216 -0.000001636 -0.000000142 8 15 -0.000013745 -0.000000288 0.000001172 9 17 0.000007393 0.000000085 0.000002301 10 17 0.000008437 -0.000001222 -0.000002789 11 17 0.000003294 0.000002846 -0.000000756 12 6 -0.000019228 0.000003342 0.000000050 13 8 0.000009281 0.000000188 0.000000131 14 15 0.000013701 -0.000000081 0.000000136 15 17 -0.000007672 -0.000000809 -0.000002207 16 17 -0.000003569 0.000003435 0.000000152 17 17 -0.000007625 -0.000001118 0.000002107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021183 RMS 0.000007981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020762 RMS 0.000007670 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.46D-08 DEPred=-8.91D-08 R= 9.50D-01 Trust test= 9.50D-01 RLast= 2.12D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 -1 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.02112 0.03065 0.03180 Eigenvalues --- 0.03566 0.03590 0.04691 0.04699 0.04699 Eigenvalues --- 0.04703 0.04706 0.05729 0.06418 0.08755 Eigenvalues --- 0.09761 0.09904 0.10125 0.11152 0.13113 Eigenvalues --- 0.15454 0.15463 0.15474 0.15566 0.16907 Eigenvalues --- 0.17023 0.17024 0.17025 0.17070 0.17926 Eigenvalues --- 0.18502 0.23916 0.24935 0.24980 0.24981 Eigenvalues --- 0.24998 0.25000 0.25000 0.25743 0.27923 Eigenvalues --- 0.32739 1.14281 1.19600 1.19869 1.20070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37218355D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93722 0.20023 -0.09639 -0.01635 -0.02471 Iteration 1 RMS(Cart)= 0.00037427 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88722 0.00000 -0.00002 0.00004 0.00002 3.88723 R2 3.88508 0.00001 -0.00002 0.00005 0.00003 3.88511 R3 3.88720 0.00000 -0.00002 0.00004 0.00002 3.88722 R4 4.57732 -0.00001 0.00012 -0.00018 -0.00006 4.57726 R5 3.88799 0.00000 -0.00002 0.00003 0.00001 3.88800 R6 4.57732 -0.00001 0.00012 -0.00018 -0.00006 4.57726 R7 2.21937 0.00000 0.00001 -0.00001 0.00000 2.21937 R8 2.22095 0.00000 0.00001 -0.00001 0.00000 2.22095 R9 2.21939 0.00000 0.00001 -0.00001 0.00000 2.21939 R10 4.00376 0.00000 -0.00001 -0.00002 -0.00003 4.00373 R11 4.00367 0.00000 -0.00001 -0.00001 -0.00002 4.00364 R12 4.00154 0.00000 0.00000 0.00002 0.00002 4.00156 R13 2.21810 0.00000 0.00001 -0.00001 0.00000 2.21810 R14 4.00371 0.00000 -0.00001 -0.00002 -0.00003 4.00369 R15 4.00154 0.00000 0.00000 0.00002 0.00002 4.00156 R16 4.00371 0.00000 -0.00001 -0.00002 -0.00003 4.00369 A1 1.58441 0.00000 0.00004 0.00017 0.00021 1.58462 A2 1.57157 0.00001 0.00000 0.00001 0.00001 1.57158 A3 1.55695 0.00000 -0.00004 -0.00017 -0.00021 1.55674 A4 1.57128 -0.00001 0.00000 -0.00001 -0.00001 1.57127 A5 1.58463 0.00000 0.00004 0.00017 0.00021 1.58484 A6 1.54237 -0.00001 -0.00004 -0.00008 -0.00012 1.54226 A7 1.54234 0.00001 -0.00003 -0.00003 -0.00005 1.54228 A8 1.57078 0.00001 0.00000 0.00004 0.00004 1.57082 A9 1.55720 0.00000 -0.00004 -0.00017 -0.00021 1.55698 A10 1.57112 -0.00001 0.00000 -0.00001 -0.00001 1.57110 A11 1.59925 -0.00001 0.00003 0.00003 0.00006 1.59931 A12 1.59923 0.00001 0.00004 0.00007 0.00011 1.59934 A13 2.03835 -0.00001 0.00001 -0.00004 -0.00003 2.03832 A14 2.03934 -0.00002 0.00000 -0.00007 -0.00006 2.03928 A15 2.08764 0.00000 0.00000 0.00002 0.00002 2.08766 A16 1.74251 0.00002 -0.00001 0.00005 0.00004 1.74255 A17 1.74812 0.00001 0.00000 0.00003 0.00003 1.74815 A18 1.74822 0.00001 0.00000 0.00003 0.00003 1.74825 A19 2.03897 -0.00001 0.00001 -0.00005 -0.00005 2.03892 A20 2.08765 0.00000 0.00000 0.00002 0.00002 2.08767 A21 2.03872 -0.00001 0.00001 -0.00005 -0.00004 2.03867 A22 1.74819 0.00001 0.00000 0.00003 0.00003 1.74822 A23 1.74251 0.00002 -0.00001 0.00004 0.00003 1.74254 A24 1.74816 0.00001 0.00000 0.00003 0.00003 1.74819 A25 3.14180 0.00002 0.00002 0.00024 0.00026 3.14206 A26 3.14176 -0.00002 -0.00005 -0.00030 -0.00035 3.14141 A27 3.14180 0.00002 0.00004 0.00023 0.00027 3.14207 A28 3.14176 -0.00002 -0.00007 -0.00025 -0.00032 3.14144 A29 3.16423 0.00000 0.00017 -0.00003 0.00014 3.16437 A30 3.14177 0.00000 0.00000 -0.00001 -0.00001 3.14176 A31 3.11900 0.00000 -0.00017 0.00003 -0.00015 3.11886 A32 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D1 2.61025 0.00000 0.00005 0.00030 0.00035 2.61060 D2 0.55007 0.00000 0.00006 0.00032 0.00038 0.55045 D3 -1.56199 0.00000 0.00006 0.00033 0.00039 -1.56160 D4 1.02585 0.00000 0.00001 0.00013 0.00014 1.02600 D5 -1.03432 0.00000 0.00002 0.00015 0.00017 -1.03415 D6 3.13681 0.00000 0.00001 0.00016 0.00018 3.13698 D7 -0.55878 0.00000 -0.00004 -0.00003 -0.00007 -0.55885 D8 -2.61896 0.00000 -0.00003 -0.00001 -0.00004 -2.61900 D9 1.55217 0.00000 -0.00003 0.00000 -0.00004 1.55213 D10 -2.11598 0.00000 0.00001 0.00014 0.00014 -2.11583 D11 2.10703 0.00000 0.00002 0.00016 0.00017 2.10720 D12 -0.00502 0.00000 0.00001 0.00016 0.00018 -0.00485 D13 2.03278 0.00000 -0.00002 0.00008 0.00006 2.03283 D14 -2.12646 0.00000 -0.00001 0.00011 0.00010 -2.12637 D15 -0.00328 0.00000 0.00001 0.00014 0.00015 -0.00313 D16 -0.00328 0.00000 0.00001 0.00014 0.00015 -0.00313 D17 2.12066 0.00000 0.00003 0.00016 0.00019 2.12085 D18 -2.03934 0.00000 0.00005 0.00020 0.00025 -2.03909 D19 -2.12773 0.00000 -0.00001 0.00014 0.00013 -2.12760 D20 -0.00379 0.00000 0.00001 0.00016 0.00017 -0.00362 D21 2.11939 0.00000 0.00003 0.00020 0.00023 2.11962 D22 -0.55340 0.00000 -0.00005 -0.00018 -0.00023 -0.55363 D23 1.55825 0.00000 -0.00005 -0.00017 -0.00022 1.55804 D24 -2.61357 0.00000 -0.00004 -0.00016 -0.00020 -2.61377 D25 1.03100 0.00000 0.00000 -0.00001 -0.00002 1.03098 D26 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14054 D27 -1.02917 0.00000 0.00000 0.00001 0.00001 -1.02916 D28 2.61563 0.00000 0.00004 0.00015 0.00019 2.61583 D29 -1.55590 0.00000 0.00004 0.00017 0.00021 -1.55570 D30 0.55546 0.00000 0.00005 0.00018 0.00022 0.55568 D31 -2.11035 0.00000 0.00000 -0.00002 -0.00002 -2.11037 D32 0.00130 0.00000 0.00000 0.00000 -0.00001 0.00129 D33 2.11266 0.00000 0.00000 0.00001 0.00001 2.11267 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-2.672975D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.057 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0559 -DE/DX = 0.0 ! ! R3 R(1,4) 2.057 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4222 -DE/DX = 0.0 ! ! R5 R(1,12) 2.0574 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4222 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1744 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1753 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1745 -DE/DX = 0.0 ! ! R10 R(8,9) 2.1187 -DE/DX = 0.0 ! ! R11 R(8,10) 2.1186 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1175 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1738 -DE/DX = 0.0 ! ! R14 R(14,15) 2.1187 -DE/DX = 0.0 ! ! R15 R(14,16) 2.1175 -DE/DX = 0.0 ! ! R16 R(14,17) 2.1187 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.7799 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.0441 -DE/DX = 0.0 ! ! A3 A(2,1,12) 89.2065 -DE/DX = 0.0 ! ! A4 A(2,1,14) 90.0279 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.7928 -DE/DX = 0.0 ! ! A6 A(3,1,8) 88.3714 -DE/DX = 0.0 ! ! A7 A(3,1,14) 88.3694 -DE/DX = 0.0 ! ! A8 A(4,1,8) 89.9991 -DE/DX = 0.0 ! ! A9 A(4,1,12) 89.2208 -DE/DX = 0.0 ! ! A10 A(4,1,14) 90.0183 -DE/DX = 0.0 ! ! A11 A(8,1,12) 91.6304 -DE/DX = 0.0 ! ! A12 A(12,1,14) 91.6289 -DE/DX = 0.0 ! ! A13 A(1,8,9) 116.789 -DE/DX = 0.0 ! ! A14 A(1,8,10) 116.8456 -DE/DX = 0.0 ! ! A15 A(1,8,11) 119.6132 -DE/DX = 0.0 ! ! A16 A(9,8,10) 99.8383 -DE/DX = 0.0 ! ! A17 A(9,8,11) 100.16 -DE/DX = 0.0 ! ! A18 A(10,8,11) 100.1658 -DE/DX = 0.0 ! ! A19 A(1,14,15) 116.8244 -DE/DX = 0.0 ! ! A20 A(1,14,16) 119.6136 -DE/DX = 0.0 ! ! A21 A(1,14,17) 116.8098 -DE/DX = 0.0 ! ! A22 A(15,14,16) 100.1636 -DE/DX = 0.0 ! ! A23 A(15,14,17) 99.8385 -DE/DX = 0.0 ! ! A24 A(16,14,17) 100.1621 -DE/DX = 0.0 ! ! A25 L(1,2,7,14,-1) 180.0118 -DE/DX = 0.0 ! ! A26 L(1,3,5,14,-1) 180.0095 -DE/DX = 0.0 ! ! A27 L(1,4,6,14,-1) 180.012 -DE/DX = 0.0 ! ! A28 L(1,12,13,14,-1) 180.0097 -DE/DX = 0.0 ! ! A29 L(1,2,7,14,-2) 181.2968 -DE/DX = 0.0 ! ! A30 L(1,3,5,14,-2) 180.01 -DE/DX = 0.0 ! ! A31 L(1,4,6,14,-2) 178.7057 -DE/DX = 0.0 ! ! A32 L(1,12,13,14,-2) 179.9879 -DE/DX = 0.0 ! ! D1 D(2,1,8,9) 149.5561 -DE/DX = 0.0 ! ! D2 D(2,1,8,10) 31.5167 -DE/DX = 0.0 ! ! D3 D(2,1,8,11) -89.4952 -DE/DX = 0.0 ! ! D4 D(3,1,8,9) 58.7771 -DE/DX = 0.0 ! ! D5 D(3,1,8,10) -59.2623 -DE/DX = 0.0 ! ! D6 D(3,1,8,11) 179.7258 -DE/DX = 0.0 ! ! D7 D(4,1,8,9) -32.016 -DE/DX = 0.0 ! ! D8 D(4,1,8,10) -150.0554 -DE/DX = 0.0 ! ! D9 D(4,1,8,11) 88.9327 -DE/DX = 0.0 ! ! D10 D(12,1,8,9) -121.2365 -DE/DX = 0.0 ! ! D11 D(12,1,8,10) 120.7241 -DE/DX = 0.0 ! ! D12 D(12,1,8,11) -0.2878 -DE/DX = 0.0 ! ! D13 D(9,8,14,15) 116.4696 -DE/DX = 0.0 ! ! D14 D(9,8,14,16) -121.8374 -DE/DX = 0.0 ! ! D15 D(9,8,14,17) -0.1879 -DE/DX = 0.0 ! ! D16 D(10,8,14,15) -0.1881 -DE/DX = 0.0 ! ! D17 D(10,8,14,16) 121.5049 -DE/DX = 0.0 ! ! D18 D(10,8,14,17) -116.8456 -DE/DX = 0.0 ! ! D19 D(11,8,14,15) -121.9101 -DE/DX = 0.0 ! ! D20 D(11,8,14,16) -0.2171 -DE/DX = 0.0 ! ! D21 D(11,8,14,17) 121.4324 -DE/DX = 0.0 ! ! D22 D(2,1,14,15) -31.7073 -DE/DX = 0.0 ! ! D23 D(2,1,14,16) 89.2813 -DE/DX = 0.0 ! ! D24 D(2,1,14,17) -149.7466 -DE/DX = 0.0 ! ! D25 D(3,1,14,15) 59.0721 -DE/DX = 0.0 ! ! D26 D(3,1,14,16) -179.9393 -DE/DX = 0.0 ! ! D27 D(3,1,14,17) -58.9671 -DE/DX = 0.0 ! ! D28 D(4,1,14,15) 149.8647 -DE/DX = 0.0 ! ! D29 D(4,1,14,16) -89.1467 -DE/DX = 0.0 ! ! D30 D(4,1,14,17) 31.8254 -DE/DX = 0.0 ! ! D31 D(12,1,14,15) -120.9143 -DE/DX = 0.0 ! ! D32 D(12,1,14,16) 0.0743 -DE/DX = 0.0 ! ! D33 D(12,1,14,17) 121.0465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000017 0.058724 -0.000965 2 6 0 0.000374 0.071129 -2.057954 3 6 0 0.000120 -1.997113 0.014622 4 6 0 -0.000396 0.102778 2.055580 5 8 0 -0.000016 -3.172357 0.023374 6 8 0 -0.000451 0.148140 3.229154 7 8 0 0.000763 0.098464 -3.232074 8 15 0 -2.421213 -0.010233 0.000063 9 17 0 -3.347487 -1.005123 1.625209 10 17 0 -3.350412 -1.015526 -1.616925 11 17 0 -3.519557 1.800159 -0.004624 12 6 0 -0.000023 2.116097 -0.017051 13 8 0 -0.000245 3.289830 -0.026414 14 15 0 2.421252 -0.010073 0.000221 15 17 0 3.349776 -1.020842 -1.613771 16 17 0 3.519492 1.800351 -0.011253 17 17 0 3.348317 -0.999343 1.628312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057026 0.000000 3 C 2.055897 2.928002 0.000000 4 C 2.057016 4.113655 2.928319 0.000000 5 O 3.231173 3.853846 1.175276 3.854396 0.000000 6 O 3.231356 5.287668 3.864625 1.174450 4.615487 7 O 3.231353 1.174438 3.864256 5.287655 4.614782 8 P 2.422213 3.179015 3.132213 3.177779 3.982683 9 Cl 3.870659 5.092365 3.845063 3.551857 4.297481 10 Cl 3.871785 3.550084 3.853767 5.095145 4.309020 11 Cl 3.926833 4.426695 5.177622 4.417017 6.092115 12 C 2.057436 2.889148 4.113332 2.889507 5.288609 13 O 3.231206 3.806204 5.287103 3.806836 6.462379 14 P 2.422213 3.178574 3.132159 3.178303 3.982853 15 Cl 3.871368 3.550801 3.850320 5.094145 4.304692 16 Cl 3.926840 4.423051 5.177585 4.420764 6.092287 17 Cl 3.871067 5.093445 3.848372 3.551211 4.302226 6 7 8 9 10 6 O 0.000000 7 O 6.461418 0.000000 8 P 4.038836 4.040358 0.000000 9 Cl 3.886555 6.001823 2.118700 0.000000 10 Cl 6.005068 3.883304 2.118650 3.242152 0.000000 11 Cl 5.056738 5.069995 2.117522 3.248934 3.249032 12 C 3.796143 3.795684 3.222380 4.862566 4.857136 13 O 4.524261 4.523392 4.092946 5.690212 5.682380 14 P 4.039267 4.039589 4.842466 6.075283 6.077681 15 Cl 6.003704 3.884281 6.077015 7.439394 6.700191 16 Cl 5.061623 5.064737 6.210501 7.596321 7.596244 17 Cl 3.885055 6.002887 6.075937 6.695807 7.443440 11 12 13 14 15 11 Cl 0.000000 12 C 3.533708 0.000000 13 O 3.821669 1.173770 0.000000 14 P 6.210490 3.222340 4.093131 0.000000 15 Cl 7.598364 4.859121 5.685441 2.118675 0.000000 16 Cl 7.039052 3.533655 3.821953 2.117521 3.248999 17 Cl 7.594168 4.860511 5.687529 2.118675 3.242155 16 17 16 Cl 0.000000 17 Cl 3.248963 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 0.000000 0.061572 0.000546 2 6 0 -0.000433 0.088763 2.057392 3 6 0 -0.000037 -1.994324 -0.000263 4 6 0 0.000486 0.090842 -2.056262 5 8 0 0.000137 -3.169601 -0.000567 6 8 0 0.000582 0.127766 -3.230132 7 8 0 -0.000865 0.124537 3.231285 8 15 0 2.421232 -0.007313 0.000101 9 17 0 3.347597 -1.013830 -1.617818 10 17 0 3.350405 -1.000927 1.624307 11 17 0 3.519518 1.803101 -0.008186 12 6 0 -0.000026 2.119008 0.001842 13 8 0 0.000158 3.292778 0.002768 14 15 0 -2.421233 -0.007310 -0.000234 15 17 0 -3.349783 -1.006481 1.620950 16 17 0 -3.519531 1.803114 -0.001813 17 17 0 -3.348207 -1.008287 -1.621205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140684 0.1403325 0.1402106 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27406 -19.27274 -19.27273 -19.27227 -10.36157 Alpha occ. eigenvalues -- -10.36096 -10.36088 -10.36087 -2.51404 -1.54153 Alpha occ. eigenvalues -- -1.54037 -1.54013 -1.19121 -1.18997 -1.18933 Alpha occ. eigenvalues -- -1.18891 -0.93064 -0.92995 -0.86539 -0.86536 Alpha occ. eigenvalues -- -0.86476 -0.86474 -0.65950 -0.64712 -0.61403 Alpha occ. eigenvalues -- -0.59834 -0.58845 -0.58809 -0.51391 -0.50440 Alpha occ. eigenvalues -- -0.50030 -0.49985 -0.49955 -0.49731 -0.49253 Alpha occ. eigenvalues -- -0.49243 -0.48811 -0.48088 -0.47999 -0.47953 Alpha occ. eigenvalues -- -0.47514 -0.47501 -0.46836 -0.44377 -0.43786 Alpha occ. eigenvalues -- -0.43775 -0.39051 -0.39018 -0.39013 -0.39009 Alpha occ. eigenvalues -- -0.37112 -0.36403 -0.36359 -0.36246 -0.36189 Alpha occ. eigenvalues -- -0.35358 -0.35351 -0.34177 -0.28529 -0.28466 Alpha occ. eigenvalues -- -0.28317 Alpha virt. eigenvalues -- -0.13155 -0.13071 -0.10933 -0.10833 -0.08857 Alpha virt. eigenvalues -- -0.08822 -0.08810 -0.07174 -0.06599 -0.05901 Alpha virt. eigenvalues -- -0.04179 -0.02591 -0.02563 -0.01513 -0.00479 Alpha virt. eigenvalues -- 0.02082 0.02291 0.02360 0.02554 0.05095 Alpha virt. eigenvalues -- 0.19933 0.21344 0.21755 0.21900 0.23084 Alpha virt. eigenvalues -- 0.26560 0.27410 0.28165 0.28306 0.28810 Alpha virt. eigenvalues -- 0.30146 0.33009 0.34177 0.34343 0.34913 Alpha virt. eigenvalues -- 0.38369 0.38533 0.39380 0.39915 0.44534 Alpha virt. eigenvalues -- 0.46177 0.49338 0.50486 0.53161 0.54528 Alpha virt. eigenvalues -- 0.54544 0.55282 0.55854 0.61117 0.62080 Alpha virt. eigenvalues -- 0.62939 0.63131 0.63191 0.64526 0.64936 Alpha virt. eigenvalues -- 0.65495 0.65503 0.65567 0.66271 0.66387 Alpha virt. eigenvalues -- 0.66520 0.67208 0.67315 0.68628 0.69593 Alpha virt. eigenvalues -- 0.70176 0.71771 0.72700 0.73039 0.73976 Alpha virt. eigenvalues -- 0.74091 0.74360 0.74623 0.74627 0.75802 Alpha virt. eigenvalues -- 0.76525 0.78417 0.80277 0.80788 0.80812 Alpha virt. eigenvalues -- 0.82023 0.82456 0.83653 0.86045 0.86982 Alpha virt. eigenvalues -- 0.87707 0.91300 0.93226 0.93467 0.93717 Alpha virt. eigenvalues -- 0.96050 1.18245 1.29970 1.29992 1.68622 Alpha virt. eigenvalues -- 1.76520 1.76855 1.78871 6.49539 7.01204 Alpha virt. eigenvalues -- 7.14040 7.43803 7.86642 8.45995 13.20638 Alpha virt. eigenvalues -- 16.83349 17.91574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.101600 -0.003758 0.018912 -0.003290 0.010448 0.010202 2 C -0.003758 5.351384 0.011948 -0.013409 -0.000337 0.000036 3 C 0.018912 0.011948 5.319532 0.011968 0.585647 -0.000247 4 C -0.003290 -0.013409 0.011968 5.350780 -0.000333 0.588401 5 O 0.010448 -0.000337 0.585647 -0.000333 7.503847 0.000030 6 O 0.010202 0.000036 -0.000247 0.588401 0.000030 7.497664 7 O 0.010197 0.588452 -0.000250 0.000036 0.000030 0.000000 8 P 0.049895 -0.008039 -0.012036 -0.008143 -0.001148 -0.001124 9 Cl -0.063278 0.000304 0.001101 0.000478 0.000099 0.000087 10 Cl -0.063218 0.000467 0.001098 0.000303 0.000097 -0.000001 11 Cl -0.059726 0.000451 0.000288 0.000456 -0.000001 0.000015 12 C -0.037595 0.008966 -0.013266 0.009003 0.000037 -0.000695 13 O 0.010150 -0.000626 0.000036 -0.000623 0.000000 0.000045 14 P 0.049896 -0.008088 -0.012037 -0.008097 -0.001148 -0.001126 15 Cl -0.063238 0.000470 0.001099 0.000304 0.000098 -0.000001 16 Cl -0.059726 0.000453 0.000288 0.000454 -0.000001 0.000014 17 Cl -0.063259 0.000304 0.001102 0.000469 0.000098 0.000087 7 8 9 10 11 12 1 Mo 0.010197 0.049895 -0.063278 -0.063218 -0.059726 -0.037595 2 C 0.588452 -0.008039 0.000304 0.000467 0.000451 0.008966 3 C -0.000250 -0.012036 0.001101 0.001098 0.000288 -0.013266 4 C 0.000036 -0.008143 0.000478 0.000303 0.000456 0.009003 5 O 0.000030 -0.001148 0.000099 0.000097 -0.000001 0.000037 6 O 0.000000 -0.001124 0.000087 -0.000001 0.000015 -0.000695 7 O 7.497553 -0.001125 -0.000001 0.000086 0.000014 -0.000697 8 P -0.001125 4.234702 0.194194 0.194319 0.201055 -0.005294 9 Cl -0.000001 0.194194 7.027201 -0.046100 -0.045784 0.000373 10 Cl 0.000086 0.194319 -0.046100 7.026958 -0.045783 0.000375 11 Cl 0.000014 0.201055 -0.045784 -0.045783 7.013967 0.000533 12 C -0.000697 -0.005294 0.000373 0.000375 0.000533 5.392822 13 O 0.000045 -0.001125 0.000000 0.000000 0.000072 0.591571 14 P -0.001124 -0.005415 0.000075 0.000075 0.000049 -0.005292 15 Cl 0.000086 0.000075 0.000000 -0.000001 0.000000 0.000373 16 Cl 0.000014 0.000049 0.000000 0.000000 0.000000 0.000537 17 Cl -0.000001 0.000075 -0.000001 0.000000 0.000000 0.000374 13 14 15 16 17 1 Mo 0.010150 0.049896 -0.063238 -0.059726 -0.063259 2 C -0.000626 -0.008088 0.000470 0.000453 0.000304 3 C 0.000036 -0.012037 0.001099 0.000288 0.001102 4 C -0.000623 -0.008097 0.000304 0.000454 0.000469 5 O 0.000000 -0.001148 0.000098 -0.000001 0.000098 6 O 0.000045 -0.001126 -0.000001 0.000014 0.000087 7 O 0.000045 -0.001124 0.000086 0.000014 -0.000001 8 P -0.001125 -0.005415 0.000075 0.000049 0.000075 9 Cl 0.000000 0.000075 0.000000 0.000000 -0.000001 10 Cl 0.000000 0.000075 -0.000001 0.000000 0.000000 11 Cl 0.000072 0.000049 0.000000 0.000000 0.000000 12 C 0.591571 -0.005292 0.000373 0.000537 0.000374 13 O 7.490199 -0.001125 0.000000 0.000071 0.000000 14 P -0.001125 4.234703 0.194266 0.201058 0.194245 15 Cl 0.000000 0.194266 7.027060 -0.045782 -0.046100 16 Cl 0.000071 0.201058 -0.045782 7.013959 -0.045785 17 Cl 0.000000 0.194245 -0.046100 -0.045785 7.027107 Mulliken atomic charges: 1 1 Mo 0.155786 2 C 0.071022 3 C 0.084817 4 C 0.071243 5 O -0.097463 6 O -0.093387 7 O -0.093316 8 P 0.169086 9 Cl -0.068748 10 Cl -0.068677 11 Cl -0.065606 12 C 0.057875 13 O -0.088690 14 P 0.169086 15 Cl -0.068710 16 Cl -0.065604 17 Cl -0.068715 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.155786 2 C 0.071022 3 C 0.084817 4 C 0.071243 5 O -0.097463 6 O -0.093387 7 O -0.093316 8 P 0.169086 9 Cl -0.068748 10 Cl -0.068677 11 Cl -0.065606 12 C 0.057875 13 O -0.088690 14 P 0.169086 15 Cl -0.068710 16 Cl -0.065604 17 Cl -0.068715 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4416.5472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2293 Z= 0.0020 Tot= 0.2294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.6922 YY= -171.7416 ZZ= -171.8694 XY= -0.0001 XZ= 0.0036 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7422 YY= -0.3072 ZZ= -0.4350 XY= -0.0001 XZ= 0.0036 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.9927 ZZZ= -0.0073 XYY= -0.0043 XXY= 1.5157 XXZ= 0.0121 XZZ= 0.0040 YZZ= 0.6807 YYZ= 0.0045 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6211.1484 YYYY= -2035.3055 ZZZZ= -2029.1225 XXXY= -0.0016 XXXZ= 0.0076 YYYX= -0.0014 YYYZ= -0.1101 ZZZX= 0.0446 ZZZY= 0.1050 XXYY= -1330.5247 XXZZ= -1331.8712 YYZZ= -606.7681 XXYZ= -0.0191 YYXZ= -0.0012 ZZXY= 0.0005 N-N= 1.012426503799D+03 E-N=-3.428602803238D+03 KE= 5.120474665462D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\C4Cl6Mo1O4P2\SCAN-USER-1\27-Oct-2 011\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver= 9 extrabasis\\trans_LANL2DZ_withD_input\\0,1\Mo,0.0000174022,0.0587241 679,-0.0009649836\C,0.0003742042,0.0711290604,-2.0579535303\C,0.000119 7991,-1.9971133914,0.0146218267\C,-0.0003955807,0.1027781597,2.0555795 744\O,-0.0000160056,-3.1723570312,0.0233742674\O,-0.0004505165,0.14813 97543,3.229153725\O,0.0007628932,0.0984638854,-3.2320735577\P,-2.42121 3257,-0.0102332887,0.0000633549\Cl,-3.347487436,-1.0051233232,1.625209 104\Cl,-3.3504121005,-1.0155264977,-1.6169251738\Cl,-3.5195573147,1.80 01587078,-0.0046236316\C,-0.0000231249,2.1160971198,-0.0170509649\O,-0 .0002448363,3.2898302031,-0.0264137936\P,2.4212524713,-0.0100734412,0. 0002214158\Cl,3.34977599,-1.0208418812,-1.613771421\Cl,3.519491907,1.8 003506937,-0.0112526532\Cl,3.3483165052,-0.9993428976,1.6283124418\\Ve rsion=EM64L-G09RevB.01\State=1-A\HF=-623.6941561\RMSD=4.308e-10\RMSF=7 .981e-06\Dipole=0.0000114,0.0902238,-0.0014359\Quadrupole=0.5517788,-0 .2283559,-0.323423,0.0000855,0.0026723,0.0001172\PG=C01 [X(C4Cl6Mo1O4P 2)]\\@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 43 minutes 39.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 27 22:18:36 2011.