Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/33068/Gau-14661.inp -scrdir=/home/scan-user-1/run/33068/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 14662. 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 4-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4849690.cx1/rwf ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-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=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Cis Mo complex LanL2MB opt. (1st opt,) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -1.07966 1.12032 0.08703 C -1.61282 -0.80168 0.60205 O -1.95447 -2.03325 0.93206 C -1.07966 1.65351 2.07683 O -1.07966 1.99516 3.35185 C -0.54649 3.04233 -0.42799 O -0.20485 4.2739 -0.758 C 0.91015 0.60533 0.22503 O 2.18517 0.27533 0.31345 P -1.07966 0.51467 -2.17323 P -3.33992 1.70532 -0.06973 Cl -2.93745 -0.14217 -2.70122 Cl 0.28034 -0.97499 -2.47805 Cl -0.58186 2.13315 -3.31091 Cl -4.49455 0.08084 0.36557 Cl -3.74786 2.34145 -1.9646 Cl -3.74786 3.20368 1.25319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 estimate D2E/DX2 ! ! R2 R(1,4) 2.06 estimate D2E/DX2 ! ! R3 R(1,6) 2.06 estimate D2E/DX2 ! ! R4 R(1,8) 2.06 estimate D2E/DX2 ! ! R5 R(1,10) 2.34 estimate D2E/DX2 ! ! R6 R(1,11) 2.34 estimate D2E/DX2 ! ! R7 R(2,3) 1.32 estimate D2E/DX2 ! ! R8 R(4,5) 1.32 estimate D2E/DX2 ! ! R9 R(6,7) 1.32 estimate D2E/DX2 ! ! R10 R(8,9) 1.32 estimate D2E/DX2 ! ! R11 R(10,12) 2.04 estimate D2E/DX2 ! ! R12 R(10,13) 2.04 estimate D2E/DX2 ! ! R13 R(10,14) 2.04 estimate D2E/DX2 ! ! R14 R(11,15) 2.04 estimate D2E/DX2 ! ! R15 R(11,16) 2.04 estimate D2E/DX2 ! ! R16 R(11,17) 2.04 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,11) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,11) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,8) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(6,1,11) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,11) 90.0 estimate D2E/DX2 ! ! A13 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A14 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A15 A(1,10,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,10,14) 109.4713 estimate D2E/DX2 ! ! A18 A(13,10,14) 109.4712 estimate D2E/DX2 ! ! A19 A(1,11,15) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,16) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,11,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,11,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,11,17) 109.4713 estimate D2E/DX2 ! ! A25 L(1,2,3,11,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,4,5,11,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,6,7,11,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,8,9,10,-1) 180.0 estimate D2E/DX2 ! ! A29 L(1,2,3,11,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,4,5,11,-2) 180.0 estimate D2E/DX2 ! ! A31 L(1,6,7,11,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,8,9,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,10,12) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,10,14) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,10,12) -120.0 estimate D2E/DX2 ! ! D5 D(6,1,10,13) 120.0 estimate D2E/DX2 ! ! D6 D(6,1,10,14) 0.0 estimate D2E/DX2 ! ! D7 D(8,1,10,12) 150.0 estimate D2E/DX2 ! ! D8 D(8,1,10,13) 30.0 estimate D2E/DX2 ! ! D9 D(8,1,10,14) -90.0 estimate D2E/DX2 ! ! D10 D(11,1,10,12) -30.0 estimate D2E/DX2 ! ! D11 D(11,1,10,13) -150.0 estimate D2E/DX2 ! ! D12 D(11,1,10,14) 90.0 estimate D2E/DX2 ! ! D13 D(2,1,11,15) 0.0 estimate D2E/DX2 ! ! D14 D(2,1,11,16) -120.0 estimate D2E/DX2 ! ! D15 D(2,1,11,17) 120.0 estimate D2E/DX2 ! ! D16 D(4,1,11,15) -90.0 estimate D2E/DX2 ! ! D17 D(4,1,11,16) 150.0 estimate D2E/DX2 ! ! D18 D(4,1,11,17) 30.0 estimate D2E/DX2 ! ! D19 D(6,1,11,15) 180.0 estimate D2E/DX2 ! ! D20 D(6,1,11,16) 60.0 estimate D2E/DX2 ! ! D21 D(6,1,11,17) -60.0 estimate D2E/DX2 ! ! D22 D(10,1,11,15) 90.0 estimate D2E/DX2 ! ! D23 D(10,1,11,16) -30.0 estimate D2E/DX2 ! ! D24 D(10,1,11,17) -150.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.079657 1.120325 0.087028 2 6 0 -1.612824 -0.801677 0.602046 3 8 0 -1.954465 -2.033250 0.932058 4 6 0 -1.079657 1.653511 2.076830 5 8 0 -1.079657 1.995164 3.351848 6 6 0 -0.546490 3.042326 -0.427991 7 8 0 -0.204850 4.273900 -0.758003 8 6 0 0.910150 0.605326 0.225026 9 8 0 2.185172 0.275327 0.313453 10 15 0 -1.079657 0.514667 -2.173233 11 15 0 -3.339924 1.705323 -0.069728 12 17 0 -2.937452 -0.142169 -2.701217 13 17 0 0.280343 -0.974992 -2.478055 14 17 0 -0.581863 2.133151 -3.310910 15 17 0 -4.494548 0.080835 0.365569 16 17 0 -3.747856 2.341447 -1.964600 17 17 0 -3.747856 3.203684 1.253187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 O 3.380000 1.320000 0.000000 4 C 2.060000 2.913280 3.958282 0.000000 5 O 3.380000 3.958282 4.780042 1.320000 0.000000 6 C 2.060000 4.120000 5.440000 2.913280 3.958282 7 O 3.380000 5.440000 6.760000 3.958282 4.780042 8 C 2.060000 2.913280 3.958282 2.913280 3.958282 9 O 3.380000 3.958282 4.780042 3.958282 4.780042 10 P 2.340000 3.117563 4.110961 4.400000 5.720000 11 P 2.340000 3.117563 4.110961 3.117563 4.110961 12 Cl 3.580447 3.619549 4.212260 5.431905 6.682753 13 Cl 3.580447 3.619550 4.212261 5.431906 6.682754 14 Cl 3.580446 4.998732 6.102927 5.431905 6.682753 15 Cl 3.580447 3.023091 3.352952 4.130763 4.923820 16 Cl 3.580446 4.585331 5.544804 4.891389 5.958508 17 Cl 3.580447 4.585331 5.544804 3.193854 3.603357 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 2.913280 3.958282 0.000000 9 O 3.958282 4.780042 1.320000 0.000000 10 P 3.117563 4.110961 3.117563 4.110961 0.000000 11 P 3.117563 4.110961 4.400000 5.720000 3.309260 12 Cl 4.585331 5.544805 4.891389 5.958507 2.040000 13 Cl 4.585331 5.544804 3.193855 3.603358 2.040000 14 Cl 3.023090 3.352951 4.130762 4.923819 2.040000 15 Cl 4.998732 6.102927 5.431906 6.682754 4.277289 16 Cl 3.619549 4.212261 5.431905 6.682753 3.240361 17 Cl 3.619549 4.212261 5.431905 6.682753 5.107882 11 12 13 14 15 11 P 0.000000 12 Cl 3.240361 0.000000 13 Cl 5.107882 3.331306 0.000000 14 Cl 4.277289 3.331307 3.331306 0.000000 15 Cl 2.040000 3.446658 5.656903 5.747834 0.000000 16 Cl 2.040000 2.714352 5.242976 3.446658 3.331306 17 Cl 2.040000 5.242976 6.899992 5.656902 3.331306 16 17 16 Cl 0.000000 17 Cl 3.331307 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 0.920591 0.000000 2 6 0 0.000000 0.920591 -2.060000 3 8 0 0.000000 0.920590 -3.380000 4 6 0 1.456640 2.377231 0.000000 5 8 0 2.390021 3.310612 -0.000001 6 6 0 0.000000 0.920592 2.060000 7 8 0 0.000000 0.920593 3.380000 8 6 0 -1.456640 2.377232 0.000000 9 8 0 -2.390021 3.310613 -0.000001 10 15 0 -1.654630 -0.734038 0.000000 11 15 0 1.654630 -0.734039 0.000000 12 17 0 -0.957668 -2.392665 -0.961665 13 17 0 -3.313257 -0.037077 -0.961665 14 17 0 -2.135462 -1.214870 1.923331 15 17 0 2.135463 -1.214872 -1.923330 16 17 0 0.957667 -2.392665 0.961666 17 17 0 3.313257 -0.037076 0.961665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2515462 0.2097477 0.1866390 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1031.5665861858 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -617.076304294 A.U. after 16 cycles Convg = 0.4189D-08 -V/T = 2.2312 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.04376 -19.04376 -19.04339 -19.04334 -10.12226 Alpha occ. eigenvalues -- -10.12192 -10.11561 -10.11559 -2.42414 -1.46053 Alpha occ. eigenvalues -- -1.46047 -1.45538 -1.03298 -1.03267 -1.03201 Alpha occ. eigenvalues -- -1.03181 -0.97984 -0.96620 -0.90039 -0.89086 Alpha occ. eigenvalues -- -0.88923 -0.88321 -0.66783 -0.65947 -0.56083 Alpha occ. eigenvalues -- -0.53250 -0.52846 -0.52335 -0.50892 -0.49966 Alpha occ. eigenvalues -- -0.49905 -0.49010 -0.47834 -0.47174 -0.42302 Alpha occ. eigenvalues -- -0.40351 -0.39749 -0.39534 -0.39241 -0.39216 Alpha occ. eigenvalues -- -0.38611 -0.38429 -0.38319 -0.37765 -0.37209 Alpha occ. eigenvalues -- -0.37080 -0.36125 -0.35780 -0.35127 -0.34838 Alpha occ. eigenvalues -- -0.34360 -0.33970 -0.33611 -0.33528 -0.32900 Alpha occ. eigenvalues -- -0.32777 -0.31984 -0.31407 -0.21615 -0.20933 Alpha occ. eigenvalues -- -0.20914 Alpha virt. eigenvalues -- -0.09066 -0.08949 -0.03690 -0.03513 -0.03142 Alpha virt. eigenvalues -- -0.02566 -0.02021 -0.01283 0.00329 0.00671 Alpha virt. eigenvalues -- 0.00965 0.04361 0.05300 0.06076 0.10943 Alpha virt. eigenvalues -- 0.11234 0.15240 0.21251 0.26348 0.37501 Alpha virt. eigenvalues -- 0.41825 0.46146 0.48027 0.55927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.412330 0.286287 -0.008960 0.294995 -0.009491 0.286287 2 C 0.286287 5.112963 0.442537 -0.000638 -0.000077 -0.000623 3 O -0.008960 0.442537 7.619753 -0.000077 0.000000 0.000000 4 C 0.294995 -0.000638 -0.000077 5.078549 0.442461 -0.000562 5 O -0.009491 -0.000077 0.000000 0.442461 7.621111 -0.000073 6 C 0.286287 -0.000623 0.000000 -0.000562 -0.000073 5.112963 7 O -0.008960 0.000000 0.000000 -0.000076 0.000000 0.442537 8 C 0.294995 -0.000562 -0.000076 -0.000394 -0.000075 -0.000638 9 O -0.009491 -0.000073 0.000000 -0.000075 0.000000 -0.000077 10 P 0.014513 0.001323 -0.000714 -0.003411 0.000010 -0.000850 11 P 0.014513 -0.000850 -0.000727 0.000859 -0.000717 0.001323 12 Cl -0.058242 -0.002074 0.000051 0.000010 0.000000 0.000062 13 Cl -0.069932 -0.002024 0.000049 0.000010 0.000000 0.000056 14 Cl -0.066917 0.000057 0.000000 0.000011 0.000000 -0.010453 15 Cl -0.066917 -0.010453 -0.001031 -0.000251 0.000004 0.000057 16 Cl -0.058242 0.000062 0.000000 0.000058 0.000000 -0.002074 17 Cl -0.069932 0.000056 0.000000 -0.006487 -0.000169 -0.002024 7 8 9 10 11 12 1 Mo -0.008960 0.294995 -0.009491 0.014513 0.014513 -0.058242 2 C 0.000000 -0.000562 -0.000073 0.001323 -0.000850 -0.002074 3 O 0.000000 -0.000076 0.000000 -0.000714 -0.000727 0.000051 4 C -0.000076 -0.000394 -0.000075 -0.003411 0.000859 0.000010 5 O 0.000000 -0.000075 0.000000 0.000010 -0.000717 0.000000 6 C 0.442537 -0.000638 -0.000077 -0.000850 0.001323 0.000062 7 O 7.619753 -0.000077 0.000000 -0.000727 -0.000714 0.000000 8 C -0.000077 5.078549 0.442461 0.000859 -0.003411 0.000058 9 O 0.000000 0.442461 7.621111 -0.000717 0.000010 0.000000 10 P -0.000727 0.000859 -0.000717 4.279849 -0.011960 0.134985 11 P -0.000714 -0.003411 0.000010 -0.011960 4.279849 -0.029003 12 Cl 0.000000 0.000058 0.000000 0.134985 -0.029003 7.282915 13 Cl 0.000000 -0.006487 -0.000169 0.137992 0.000536 -0.031308 14 Cl -0.001031 -0.000251 0.000004 0.130337 -0.000197 -0.031746 15 Cl 0.000000 0.000011 0.000000 -0.000197 0.130337 -0.005234 16 Cl 0.000051 0.000010 0.000000 -0.029003 0.134985 -0.086988 17 Cl 0.000049 0.000010 0.000000 0.000536 0.137992 0.000003 13 14 15 16 17 1 Mo -0.069932 -0.066917 -0.066917 -0.058242 -0.069932 2 C -0.002024 0.000057 -0.010453 0.000062 0.000056 3 O 0.000049 0.000000 -0.001031 0.000000 0.000000 4 C 0.000010 0.000011 -0.000251 0.000058 -0.006487 5 O 0.000000 0.000000 0.000004 0.000000 -0.000169 6 C 0.000056 -0.010453 0.000057 -0.002074 -0.002024 7 O 0.000000 -0.001031 0.000000 0.000051 0.000049 8 C -0.006487 -0.000251 0.000011 0.000010 0.000010 9 O -0.000169 0.000004 0.000000 0.000000 0.000000 10 P 0.137992 0.130337 -0.000197 -0.029003 0.000536 11 P 0.000536 -0.000197 0.130337 0.134985 0.137992 12 Cl -0.031308 -0.031746 -0.005234 -0.086988 0.000003 13 Cl 7.176889 -0.031850 -0.000003 0.000003 0.000000 14 Cl -0.031850 7.194103 -0.000003 -0.005234 -0.000003 15 Cl -0.000003 -0.000003 7.194103 -0.031746 -0.031850 16 Cl 0.000003 -0.005234 -0.031746 7.282915 -0.031308 17 Cl 0.000000 -0.000003 -0.031850 -0.031308 7.176889 Mulliken atomic charges: 1 1 Mo -0.176836 2 C 0.174089 3 O -0.050805 4 C 0.195018 5 O -0.052984 6 C 0.174089 7 O -0.050805 8 C 0.195018 9 O -0.052984 10 P 0.347175 11 P 0.347175 12 Cl -0.173488 13 Cl -0.173760 14 Cl -0.176827 15 Cl -0.176827 16 Cl -0.173488 17 Cl -0.173760 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.176836 2 C 0.174089 3 O -0.050805 4 C 0.195018 5 O -0.052984 6 C 0.174089 7 O -0.050805 8 C 0.195018 9 O -0.052984 10 P 0.347175 11 P 0.347175 12 Cl -0.173488 13 Cl -0.173760 14 Cl -0.176827 15 Cl -0.176827 16 Cl -0.173488 17 Cl -0.173760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4198.2289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.1798 Z= 0.0000 Tot= 1.1798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.8544 YY= -165.8969 ZZ= -167.8200 XY= 0.0000 XZ= -0.3948 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3306 YY= 1.6268 ZZ= -0.2962 XY= 0.0000 XZ= -0.3948 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 50.1978 ZZZ= -0.0001 XYY= 0.0000 XXY= 10.6847 XXZ= 0.0000 XZZ= 0.0000 YZZ= 21.2107 YYZ= 0.0000 XYZ= -1.7184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3603.6100 YYYY= -2560.4578 ZZZZ= -1956.1911 XXXY= 0.0000 XXXZ= -14.9050 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 9.6317 ZZZY= -0.0001 XXYY= -1022.6305 XXZZ= -918.9906 YYZZ= -739.8691 XXYZ= 0.0000 YYXZ= -2.5821 ZZXY= 0.0000 N-N= 1.031566586186D+03 E-N=-3.451912264047D+03 KE= 5.011857542984D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5241. 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 0.062392323 0.000570194 0.066719397 2 6 -0.043800812 -0.175885356 0.046268064 3 8 0.049342828 0.168975750 -0.044144127 4 6 0.002105225 0.045655993 0.174772674 5 8 0.001146091 -0.047581923 -0.175492088 6 6 0.047596536 0.175920203 -0.042209180 7 8 -0.045907619 -0.168944338 0.047817573 8 6 0.174622033 -0.044040984 0.014210779 9 8 -0.175574020 0.045987834 -0.011032581 10 15 0.004563675 0.034453015 0.141572047 11 15 0.141237157 -0.033119911 0.014339820 12 17 -0.115690946 -0.097012102 -0.078059804 13 17 0.096079337 -0.112844516 -0.045436323 14 17 0.038265249 0.106834701 -0.111288615 15 17 -0.112686935 -0.107515176 0.031706034 16 17 -0.070959130 0.095305955 -0.121534371 17 17 -0.052730990 0.113240661 0.091790699 ------------------------------------------------------------------- Cartesian Forces: Max 0.175920203 RMS 0.096453356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.206519204 RMS 0.078242315 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.07307 0.07307 0.07307 0.07307 0.10138 Eigenvalues --- 0.10138 0.10138 0.10138 0.14149 0.14149 Eigenvalues --- 0.14384 0.14384 0.15471 0.15471 0.15471 Eigenvalues --- 0.15471 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30384 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.61931 0.61931 0.61931 0.61931 RFO step: Lambda=-5.18119691D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.13391594 RMS(Int)= 0.00362241 Iteration 2 RMS(Cart)= 0.00957242 RMS(Int)= 0.00051303 Iteration 3 RMS(Cart)= 0.00004323 RMS(Int)= 0.00051253 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00051253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 0.00554 0.00000 0.00321 0.00321 3.89605 R2 3.89284 -0.00119 0.00000 -0.00069 -0.00069 3.89214 R3 3.89284 0.00554 0.00000 0.00321 0.00321 3.89605 R4 3.89284 -0.00119 0.00000 -0.00069 -0.00069 3.89214 R5 4.42196 0.10778 0.00000 0.06372 0.06372 4.48568 R6 4.42196 0.10778 0.00000 0.06372 0.06372 4.48568 R7 2.49444 -0.18146 0.00000 -0.06221 -0.06221 2.43222 R8 2.49444 -0.18183 0.00000 -0.06234 -0.06234 2.43210 R9 2.49444 -0.18146 0.00000 -0.06221 -0.06221 2.43222 R10 2.49444 -0.18183 0.00000 -0.06234 -0.06234 2.43210 R11 3.85504 0.15680 0.00000 0.07439 0.07439 3.92943 R12 3.85504 0.15325 0.00000 0.07270 0.07270 3.92775 R13 3.85504 0.15616 0.00000 0.07409 0.07409 3.92913 R14 3.85504 0.15616 0.00000 0.07409 0.07409 3.92913 R15 3.85504 0.15680 0.00000 0.07439 0.07439 3.92943 R16 3.85504 0.15325 0.00000 0.07270 0.07270 3.92775 A1 1.57080 -0.00709 0.00000 -0.00503 -0.00487 1.56593 A2 1.57080 -0.00051 0.00000 0.00025 0.00011 1.57090 A3 1.57080 -0.02761 0.00000 -0.01681 -0.01792 1.55288 A4 1.57080 0.03521 0.00000 0.02160 0.02234 1.59313 A5 1.57080 -0.00051 0.00000 0.00025 0.00011 1.57090 A6 1.57080 -0.08019 0.00000 -0.04071 -0.04057 1.53022 A7 1.57080 -0.06317 0.00000 -0.03207 -0.03193 1.53887 A8 1.57080 -0.00709 0.00000 -0.00503 -0.00487 1.56593 A9 1.57080 0.03521 0.00000 0.02160 0.02234 1.59313 A10 1.57080 -0.02761 0.00000 -0.01681 -0.01792 1.55288 A11 1.57080 -0.06317 0.00000 -0.03207 -0.03193 1.53887 A12 1.57080 0.20652 0.00000 0.10485 0.10491 1.67570 A13 1.91063 0.12177 0.00000 0.06244 0.06147 1.97211 A14 1.91063 0.02012 0.00000 0.00843 0.00836 1.91900 A15 1.91063 0.05856 0.00000 0.03091 0.02999 1.94063 A16 1.91063 -0.09028 0.00000 -0.04819 -0.04831 1.86232 A17 1.91063 -0.06069 0.00000 -0.02723 -0.02887 1.88177 A18 1.91063 -0.04948 0.00000 -0.02635 -0.02633 1.88430 A19 1.91063 0.05856 0.00000 0.03091 0.02999 1.94063 A20 1.91063 0.12177 0.00000 0.06244 0.06147 1.97211 A21 1.91063 0.02012 0.00000 0.00843 0.00836 1.91900 A22 1.91063 -0.06069 0.00000 -0.02723 -0.02887 1.88177 A23 1.91063 -0.04948 0.00000 -0.02635 -0.02633 1.88430 A24 1.91063 -0.09028 0.00000 -0.04819 -0.04831 1.86232 A25 3.14159 0.00613 0.00000 0.00438 0.00438 3.14597 A26 3.14159 0.00311 0.00000 0.00222 0.00222 3.14381 A27 3.14159 0.00275 0.00000 0.00196 0.00196 3.14356 A28 3.14159 0.00311 0.00000 0.00222 0.00222 3.14381 A29 3.14159 0.00206 0.00000 0.00147 0.00147 3.14307 A30 3.14159 -0.00041 0.00000 -0.00029 -0.00029 3.14130 A31 3.14159 -0.00460 0.00000 -0.00329 -0.00329 3.13831 A32 3.14159 -0.00041 0.00000 -0.00029 -0.00029 3.14130 D1 1.04720 -0.02043 0.00000 -0.01510 -0.01573 1.03147 D2 -1.04720 0.00325 0.00000 0.00052 0.00016 -1.04704 D3 -3.14159 0.01567 0.00000 0.00871 0.00869 -3.13290 D4 -2.09440 -0.02803 0.00000 -0.01989 -0.02063 -2.11503 D5 2.09439 -0.00435 0.00000 -0.00427 -0.00475 2.08965 D6 0.00000 0.00806 0.00000 0.00392 0.00379 0.00379 D7 2.61799 -0.02094 0.00000 -0.01486 -0.01505 2.60295 D8 0.52360 0.00274 0.00000 0.00076 0.00084 0.52443 D9 -1.57080 0.01515 0.00000 0.00895 0.00937 -1.56143 D10 -0.52360 -0.05565 0.00000 -0.03670 -0.03631 -0.55990 D11 -2.61799 -0.03196 0.00000 -0.02108 -0.02042 -2.63841 D12 1.57080 -0.01955 0.00000 -0.01289 -0.01189 1.55891 D13 0.00000 0.00806 0.00000 0.00392 0.00379 0.00379 D14 -2.09440 -0.02803 0.00000 -0.01989 -0.02063 -2.11503 D15 2.09440 -0.00435 0.00000 -0.00427 -0.00475 2.08965 D16 -1.57080 0.01515 0.00000 0.00895 0.00937 -1.56143 D17 2.61799 -0.02094 0.00000 -0.01486 -0.01505 2.60294 D18 0.52360 0.00274 0.00000 0.00076 0.00084 0.52443 D19 -3.14159 0.01567 0.00000 0.00871 0.00869 -3.13290 D20 1.04720 -0.02043 0.00000 -0.01510 -0.01573 1.03147 D21 -1.04720 0.00325 0.00000 0.00052 0.00016 -1.04704 D22 1.57080 -0.01955 0.00000 -0.01289 -0.01189 1.55891 D23 -0.52360 -0.05565 0.00000 -0.03670 -0.03631 -0.55990 D24 -2.61799 -0.03196 0.00000 -0.02108 -0.02042 -2.63841 Item Value Threshold Converged? Maximum Force 0.206519 0.002500 NO RMS Force 0.078242 0.001667 NO Maximum Displacement 0.439242 0.010000 NO RMS Displacement 0.141873 0.006667 NO Predicted change in Energy=-1.874375D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.105043 1.120145 0.060137 2 6 0 -1.618920 -0.811228 0.566434 3 8 0 -1.934199 -2.018023 0.883946 4 6 0 -1.069908 1.623559 2.056992 5 8 0 -1.045279 1.937095 3.304986 6 6 0 -0.581874 3.051603 -0.436223 7 8 0 -0.252673 4.257475 -0.742929 8 6 0 0.889173 0.635222 0.233467 9 8 0 2.135328 0.333262 0.344450 10 15 0 -0.992423 0.448665 -2.213842 11 15 0 -3.387082 1.771860 0.014141 12 17 0 -2.788111 -0.324061 -2.922473 13 17 0 0.432889 -1.046830 -2.441949 14 17 0 -0.455566 2.038717 -3.441284 15 17 0 -4.634190 0.175337 0.482041 16 17 0 -3.980292 2.522821 -1.831915 17 17 0 -3.722921 3.277281 1.407328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.061701 0.000000 3 O 3.348770 1.287078 0.000000 4 C 2.059634 2.907123 3.922264 0.000000 5 O 3.346644 3.921991 4.721713 1.287012 0.000000 6 C 2.061700 4.123378 5.410428 2.914380 3.931096 7 O 3.348774 5.410435 6.697472 3.930006 4.732653 8 C 2.059634 2.914381 3.928647 2.853078 3.856320 9 O 3.346644 3.931095 4.730819 3.856320 4.631773 10 P 2.373720 3.116049 4.070354 4.430170 5.716265 11 P 2.373721 3.178642 4.150980 3.092658 4.042401 12 Cl 3.716775 3.711713 4.252940 5.616095 6.850660 13 Cl 3.649856 3.649081 4.196177 5.443331 6.641992 14 Cl 3.677708 5.053452 6.111555 5.548046 6.772757 15 Cl 3.677709 3.173687 3.501758 4.157153 4.894190 16 Cl 3.716775 4.737514 5.672888 4.939899 5.945176 17 Cl 3.649856 4.674381 5.613706 3.193014 3.544992 6 7 8 9 10 6 C 0.000000 7 O 1.287078 0.000000 8 C 2.907122 3.921464 0.000000 9 O 3.921991 4.720635 1.287012 0.000000 10 P 3.178643 4.149440 3.092657 4.042401 0.000000 11 P 3.116049 4.071358 4.430170 5.716265 3.528335 12 Cl 4.737514 5.671802 4.939900 5.945176 2.079366 13 Cl 4.674381 5.611802 3.193015 3.544993 2.078474 14 Cl 3.173686 3.499310 4.157152 4.894189 2.079205 15 Cl 5.053452 6.112453 5.548047 6.772758 4.539268 16 Cl 3.711713 4.253241 5.616095 6.850660 3.657233 17 Cl 3.649081 4.198453 5.443330 6.641991 5.345051 11 12 13 14 15 11 P 0.000000 12 Cl 3.657233 0.000000 13 Cl 5.345051 3.335887 0.000000 14 Cl 4.539268 3.360454 3.362830 0.000000 15 Cl 2.079205 3.904884 5.976512 6.027068 0.000000 16 Cl 2.079366 3.273431 5.708828 3.904884 3.360453 17 Cl 2.078474 5.708828 7.126404 5.976511 3.362830 16 17 16 Cl 0.000000 17 Cl 3.335888 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 0.000032 0.881944 0.000110 2 6 0 -0.081783 0.889008 -2.059954 3 8 0 -0.136099 0.898236 -3.345852 4 6 0 1.425115 2.367691 -0.061425 5 8 0 2.313540 3.298069 -0.100141 6 6 0 0.081846 0.888486 2.060176 7 8 0 0.133192 0.896653 3.346203 8 6 0 -1.425290 2.367446 0.062032 9 8 0 -2.313864 3.297670 0.100988 10 15 0 -1.763867 -0.706364 0.022146 11 15 0 1.764187 -0.706074 -0.022339 12 17 0 -1.295115 -2.455031 -1.000691 13 17 0 -3.447906 0.091188 -0.898709 14 17 0 -2.282475 -1.226610 1.967264 15 17 0 2.282880 -1.225733 -1.967591 16 17 0 1.295717 -2.455083 1.000044 17 17 0 3.448098 0.091511 0.898724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2502988 0.1955498 0.1749797 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1020.7912856521 Hartrees. Warning! P atom 10 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5194. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. 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) = -617.230632118 A.U. after 14 cycles Convg = 0.4729D-08 -V/T = 2.2327 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5194. 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 0.049466347 0.000489774 0.053048685 2 6 -0.036693438 -0.145853997 0.037105123 3 8 0.037945483 0.138984460 -0.035481647 4 6 0.002317363 0.036272163 0.142740606 5 8 -0.000736474 -0.037237112 -0.143567431 6 6 0.038530926 0.145685269 -0.035870922 7 8 -0.036987083 -0.138824099 0.037096907 8 6 0.142559524 -0.034956666 0.012195737 9 8 -0.143502854 0.035923581 -0.010685203 10 15 -0.014029366 0.042992558 0.129985850 11 15 0.130990932 -0.041920260 -0.004907661 12 17 -0.100368262 -0.055308396 -0.060515295 13 17 0.083397946 -0.092693206 -0.032342659 14 17 0.033696345 0.085300338 -0.092511236 15 17 -0.093822431 -0.085857705 0.028203500 16 17 -0.054118824 0.053902354 -0.104691724 17 17 -0.038646134 0.093100943 0.080197368 ------------------------------------------------------------------- Cartesian Forces: Max 0.145853997 RMS 0.079615315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.148365648 RMS 0.054236903 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.54D-01 DEPred=-1.87D-01 R= 8.23D-01 SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2888D-01 Trust test= 8.23D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.24972564 RMS(Int)= 0.01271012 Iteration 2 RMS(Cart)= 0.04222286 RMS(Int)= 0.00289639 Iteration 3 RMS(Cart)= 0.00077570 RMS(Int)= 0.00286776 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00286776 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00286776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89605 0.00652 0.00643 0.00000 0.00643 3.90248 R2 3.89214 -0.00101 -0.00138 0.00000 -0.00138 3.89076 R3 3.89605 0.00652 0.00643 0.00000 0.00643 3.90247 R4 3.89214 -0.00101 -0.00138 0.00000 -0.00138 3.89076 R5 4.48568 0.05876 0.12745 0.00000 0.12745 4.61313 R6 4.48568 0.05875 0.12744 0.00000 0.12744 4.61313 R7 2.43222 -0.14836 -0.12443 0.00000 -0.12443 2.30780 R8 2.43210 -0.14830 -0.12468 0.00000 -0.12468 2.30742 R9 2.43222 -0.14837 -0.12443 0.00000 -0.12443 2.30780 R10 2.43210 -0.14830 -0.12468 0.00000 -0.12468 2.30742 R11 3.92943 0.12785 0.14878 0.00000 0.14878 4.07821 R12 3.92775 0.12744 0.14541 0.00000 0.14541 4.07316 R13 3.92913 0.12854 0.14817 0.00000 0.14817 4.07730 R14 3.92913 0.12854 0.14817 0.00000 0.14817 4.07730 R15 3.92943 0.12785 0.14878 0.00000 0.14878 4.07821 R16 3.92775 0.12743 0.14541 0.00000 0.14541 4.07316 A1 1.56593 -0.00194 -0.00974 0.00000 -0.00859 1.55734 A2 1.57090 -0.00147 0.00021 0.00000 -0.00077 1.57013 A3 1.55288 -0.00450 -0.03584 0.00000 -0.04164 1.51124 A4 1.59313 0.00759 0.04467 0.00000 0.04833 1.64147 A5 1.57090 -0.00144 0.00021 0.00000 -0.00077 1.57013 A6 1.53022 -0.01279 -0.08115 0.00000 -0.08015 1.45008 A7 1.53887 -0.00038 -0.06385 0.00000 -0.06271 1.47616 A8 1.56593 -0.00197 -0.00973 0.00000 -0.00859 1.55734 A9 1.59313 0.00757 0.04467 0.00000 0.04833 1.64147 A10 1.55288 -0.00446 -0.03584 0.00000 -0.04164 1.51124 A11 1.53887 -0.00039 -0.06385 0.00000 -0.06271 1.47616 A12 1.67570 0.01382 0.20982 0.00000 0.20947 1.88517 A13 1.97211 0.03821 0.12294 0.00000 0.11762 2.08972 A14 1.91900 0.03186 0.01673 0.00000 0.01695 1.93595 A15 1.94063 0.04075 0.05998 0.00000 0.05459 1.99521 A16 1.86232 -0.04041 -0.09663 0.00000 -0.09670 1.76562 A17 1.88177 -0.03960 -0.05773 0.00000 -0.06611 1.81566 A18 1.88430 -0.03846 -0.05267 0.00000 -0.05220 1.83210 A19 1.94063 0.04071 0.05998 0.00000 0.05459 1.99521 A20 1.97211 0.03821 0.12294 0.00000 0.11762 2.08972 A21 1.91900 0.03186 0.01673 0.00000 0.01695 1.93595 A22 1.88177 -0.03959 -0.05773 0.00000 -0.06611 1.81566 A23 1.88430 -0.03845 -0.05267 0.00000 -0.05220 1.83210 A24 1.86232 -0.04041 -0.09663 0.00000 -0.09670 1.76562 A25 3.14597 0.00386 0.00876 0.00000 0.00876 3.15473 A26 3.14381 0.00567 0.00444 0.00000 0.00444 3.14826 A27 3.14356 0.00222 0.00393 0.00000 0.00393 3.14748 A28 3.14381 0.00567 0.00444 0.00000 0.00444 3.14826 A29 3.14307 0.00206 0.00295 0.00000 0.00295 3.14601 A30 3.14130 -0.00096 -0.00058 0.00000 -0.00058 3.14072 A31 3.13831 -0.00328 -0.00657 0.00000 -0.00657 3.13173 A32 3.14130 -0.00096 -0.00058 0.00000 -0.00058 3.14072 D1 1.03147 -0.00136 -0.03146 0.00000 -0.03513 0.99634 D2 -1.04704 0.00303 0.00031 0.00000 -0.00207 -1.04911 D3 -3.13290 0.00432 0.01738 0.00000 0.01661 -3.11630 D4 -2.11503 -0.00489 -0.04127 0.00000 -0.04550 -2.16053 D5 2.08965 -0.00051 -0.00950 0.00000 -0.01244 2.07721 D6 0.00379 0.00079 0.00757 0.00000 0.00623 0.01002 D7 2.60295 -0.00268 -0.03010 0.00000 -0.03082 2.57213 D8 0.52443 0.00171 0.00167 0.00000 0.00225 0.52668 D9 -1.56143 0.00301 0.01874 0.00000 0.02092 -1.54050 D10 -0.55990 -0.00830 -0.07261 0.00000 -0.06957 -0.62948 D11 -2.63841 -0.00391 -0.04084 0.00000 -0.03651 -2.67492 D12 1.55891 -0.00262 -0.02377 0.00000 -0.01784 1.54107 D13 0.00379 0.00082 0.00757 0.00000 0.00623 0.01002 D14 -2.11503 -0.00487 -0.04127 0.00000 -0.04550 -2.16053 D15 2.08965 -0.00048 -0.00950 0.00000 -0.01244 2.07721 D16 -1.56143 0.00301 0.01874 0.00000 0.02092 -1.54051 D17 2.60294 -0.00267 -0.03010 0.00000 -0.03082 2.57213 D18 0.52443 0.00172 0.00167 0.00000 0.00225 0.52668 D19 -3.13290 0.00430 0.01738 0.00000 0.01661 -3.11630 D20 1.03147 -0.00138 -0.03146 0.00000 -0.03513 0.99634 D21 -1.04704 0.00300 0.00031 0.00000 -0.00207 -1.04911 D22 1.55891 -0.00262 -0.02377 0.00000 -0.01784 1.54107 D23 -0.55990 -0.00830 -0.07261 0.00000 -0.06957 -0.62948 D24 -2.63841 -0.00392 -0.04084 0.00000 -0.03651 -2.67493 Item Value Threshold Converged? Maximum Force 0.148366 0.002500 NO RMS Force 0.054237 0.001667 NO Maximum Displacement 0.803292 0.010000 NO RMS Displacement 0.285593 0.006667 NO Predicted change in Energy=-8.093921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.169960 1.119707 -0.008614 2 6 0 -1.641093 -0.831849 0.475232 3 8 0 -1.903661 -1.989121 0.763658 4 6 0 -1.065035 1.562870 1.999289 5 8 0 -0.995306 1.822432 3.190377 6 6 0 -0.672219 3.071504 -0.464003 7 8 0 -0.369616 4.225555 -0.724790 8 6 0 0.830075 0.695750 0.234686 9 8 0 2.015966 0.447643 0.386451 10 15 0 -0.825215 0.317521 -2.288289 11 15 0 -3.474376 1.904011 0.175243 12 17 0 -2.427512 -0.694629 -3.320558 13 17 0 0.723499 -1.180265 -2.351241 14 17 0 -0.186166 1.838865 -3.678407 15 17 0 -4.891243 0.375571 0.733504 16 17 0 -4.405376 2.893047 -1.501787 17 17 0 -3.653855 3.414290 1.702556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.065101 0.000000 3 O 3.286264 1.221233 0.000000 4 C 2.058902 2.896424 3.853144 0.000000 5 O 3.279920 3.851527 4.608906 1.221035 0.000000 6 C 2.065100 4.130018 5.351031 2.915148 3.875444 7 O 3.286298 5.351078 6.571984 3.872221 4.636272 8 C 2.058902 2.915149 3.868030 2.730781 3.652060 9 O 3.279920 3.875444 4.630722 3.652060 4.338181 10 P 2.441161 3.102218 3.974673 4.471211 5.684143 11 P 2.441162 3.306940 4.239087 3.041126 3.904290 12 Cl 3.980228 3.878827 4.316358 5.937458 7.125944 13 Cl 3.789849 3.701572 4.154372 5.445250 6.532994 14 Cl 3.866836 5.148033 6.110255 5.751940 6.916299 15 Cl 3.866837 3.476787 3.810292 4.201401 4.827832 16 Cl 3.980228 5.042292 5.935182 5.018444 5.898407 17 Cl 3.789849 4.856669 5.756871 3.196529 3.437370 6 7 8 9 10 6 C 0.000000 7 O 1.221233 0.000000 8 C 2.896423 3.849594 0.000000 9 O 3.851528 4.604180 1.221035 0.000000 10 P 3.306940 4.233773 3.041126 3.904289 0.000000 11 P 3.102218 3.979844 4.471211 5.684143 3.950190 12 Cl 5.042293 5.931371 5.018444 5.898406 2.158097 13 Cl 4.856670 5.750055 3.196530 3.437370 2.155421 14 Cl 3.476786 3.801815 4.201400 4.827832 2.157615 15 Cl 5.148033 6.115073 5.751941 6.916299 5.066280 16 Cl 3.878828 4.320494 5.937458 7.125945 4.479897 17 Cl 3.701571 4.163698 5.445249 6.532994 5.789476 11 12 13 14 15 11 P 0.000000 12 Cl 4.479897 0.000000 13 Cl 5.789476 3.332309 0.000000 14 Cl 5.066280 3.401512 3.421112 0.000000 15 Cl 2.157614 4.863200 6.592542 6.613921 0.000000 16 Cl 2.158097 4.482331 6.604453 4.863200 3.401511 17 Cl 2.155421 6.604454 7.530235 6.592541 3.421112 16 17 16 Cl 0.000000 17 Cl 3.332310 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 0.000259 0.777955 0.000023 2 6 0 -0.223960 0.797575 -2.052776 3 8 0 -0.367130 0.821791 -3.265346 4 6 0 1.355848 2.319211 -0.161187 5 8 0 2.153605 3.238576 -0.257513 6 6 0 0.224472 0.797295 2.052825 7 8 0 0.356761 0.820589 3.266648 8 6 0 -1.355801 2.318768 0.161496 9 8 0 -2.153840 3.237872 0.257977 10 15 0 -1.973826 -0.657019 0.055749 11 15 0 1.974784 -0.656405 -0.055948 12 17 0 -1.980458 -2.511543 -1.047915 13 17 0 -3.678359 0.345205 -0.802129 14 17 0 -2.602404 -1.226721 2.039592 15 17 0 2.603536 -1.225578 -2.039887 16 17 0 1.981984 -2.511115 1.047400 17 17 0 3.679010 0.346195 0.802101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2526983 0.1688966 0.1542632 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1005.6379498603 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8102770. 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) = -617.399980655 A.U. after 15 cycles Convg = 0.9257D-08 -V/T = 2.2340 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5149. 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 0.036142118 0.000460422 0.039236890 2 6 -0.016261681 -0.058248230 0.013109471 3 8 0.012197091 0.050185884 -0.011270862 4 6 -0.002742275 0.013747789 0.049482194 5 8 0.001025928 -0.013258584 -0.050153480 6 6 0.014500159 0.057831144 -0.016730520 7 8 -0.012181382 -0.049922669 0.012448037 8 6 0.049643669 -0.013323406 0.000689915 9 8 -0.050205798 0.012808470 -0.002454706 10 15 -0.033162111 0.043676144 0.092438231 11 15 0.094793066 -0.043103462 -0.026496910 12 17 -0.058370864 -0.040399971 -0.045675785 13 17 0.058941472 -0.058424873 -0.012780748 14 17 0.027454578 0.052165755 -0.061343253 15 17 -0.062576106 -0.052489548 0.023753770 16 17 -0.041997707 0.039488811 -0.061665217 17 17 -0.017200156 0.058806323 0.057412972 ------------------------------------------------------------------- Cartesian Forces: Max 0.094793066 RMS 0.042632451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.084436909 RMS 0.029117923 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.899 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.50015. Iteration 1 RMS(Cart)= 0.31733391 RMS(Int)= 0.02464193 Iteration 2 RMS(Cart)= 0.12821195 RMS(Int)= 0.00702256 Iteration 3 RMS(Cart)= 0.00552945 RMS(Int)= 0.00637205 Iteration 4 RMS(Cart)= 0.00003285 RMS(Int)= 0.00637204 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00637204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90248 0.00898 0.00964 0.00000 0.00964 3.91211 R2 3.89076 -0.00064 -0.00208 0.00000 -0.00208 3.88869 R3 3.90247 0.00898 0.00964 0.00000 0.00964 3.91211 R4 3.89076 -0.00065 -0.00208 0.00000 -0.00208 3.88869 R5 4.61313 0.02581 0.19119 0.00000 0.19119 4.80431 R6 4.61313 0.02581 0.19119 0.00000 0.19119 4.80431 R7 2.30780 -0.05284 -0.18666 0.00000 -0.18666 2.12114 R8 2.30742 -0.05168 -0.18703 0.00000 -0.18703 2.12039 R9 2.30780 -0.05285 -0.18666 0.00000 -0.18666 2.12114 R10 2.30742 -0.05167 -0.18703 0.00000 -0.18703 2.12039 R11 4.07821 0.08413 0.22319 0.00000 0.22319 4.30140 R12 4.07316 0.08332 0.21814 0.00000 0.21814 4.29129 R13 4.07730 0.08444 0.22228 0.00000 0.22228 4.29958 R14 4.07730 0.08442 0.22228 0.00000 0.22228 4.29958 R15 4.07821 0.08413 0.22319 0.00000 0.22319 4.30140 R16 4.07316 0.08332 0.21814 0.00000 0.21814 4.29129 A1 1.55734 -0.00039 -0.01289 0.00000 -0.00938 1.54796 A2 1.57013 0.00107 -0.00115 0.00000 -0.00433 1.56580 A3 1.51124 0.00396 -0.06246 0.00000 -0.07335 1.43789 A4 1.64147 -0.00412 0.07251 0.00000 0.07853 1.71999 A5 1.57013 0.00119 -0.00115 0.00000 -0.00433 1.56580 A6 1.45008 0.01164 -0.12023 0.00000 -0.11748 1.33260 A7 1.47616 0.01487 -0.09408 0.00000 -0.09039 1.38577 A8 1.55734 -0.00051 -0.01289 0.00000 -0.00938 1.54795 A9 1.64147 -0.00427 0.07251 0.00000 0.07853 1.71999 A10 1.51124 0.00411 -0.06246 0.00000 -0.07335 1.43789 A11 1.47616 0.01483 -0.09408 0.00000 -0.09039 1.38577 A12 1.88517 -0.04165 0.31423 0.00000 0.31061 2.19578 A13 2.08972 0.00816 0.17644 0.00000 0.16590 2.25562 A14 1.93595 0.01996 0.02543 0.00000 0.02762 1.96356 A15 1.99521 0.01864 0.08189 0.00000 0.07022 2.06543 A16 1.76562 -0.01698 -0.14506 0.00000 -0.14337 1.62225 A17 1.81566 -0.01712 -0.09917 0.00000 -0.11498 1.70068 A18 1.83210 -0.02129 -0.07830 0.00000 -0.07665 1.75545 A19 1.99521 0.01859 0.08189 0.00000 0.07022 2.06543 A20 2.08972 0.00817 0.17644 0.00000 0.16590 2.25562 A21 1.93595 0.01996 0.02543 0.00000 0.02762 1.96356 A22 1.81566 -0.01710 -0.09917 0.00000 -0.11498 1.70068 A23 1.83210 -0.02126 -0.07830 0.00000 -0.07665 1.75545 A24 1.76562 -0.01698 -0.14506 0.00000 -0.14337 1.62225 A25 3.15473 0.00153 0.01313 0.00000 0.01313 3.16786 A26 3.14826 0.01034 0.00667 0.00000 0.00667 3.15493 A27 3.14748 0.00176 0.00589 0.00000 0.00589 3.15337 A28 3.14826 0.01035 0.00667 0.00000 0.00667 3.15493 A29 3.14601 0.00221 0.00442 0.00000 0.00442 3.15043 A30 3.14072 -0.00180 -0.00088 0.00000 -0.00088 3.13984 A31 3.13173 -0.00229 -0.00986 0.00000 -0.00986 3.12188 A32 3.14072 -0.00181 -0.00088 0.00000 -0.00088 3.13984 D1 0.99634 -0.00042 -0.05270 0.00000 -0.06149 0.93484 D2 -1.04911 0.00003 -0.00310 0.00000 -0.00954 -1.05865 D3 -3.11630 0.00045 0.02491 0.00000 0.02092 -3.09538 D4 -2.16053 0.00036 -0.06826 0.00000 -0.07797 -2.23850 D5 2.07721 0.00081 -0.01866 0.00000 -0.02601 2.05119 D6 0.01002 0.00123 0.00935 0.00000 0.00444 0.01446 D7 2.57213 -0.00062 -0.04623 0.00000 -0.04659 2.52554 D8 0.52668 -0.00016 0.00337 0.00000 0.00537 0.53205 D9 -1.54050 0.00026 0.03139 0.00000 0.03582 -1.50468 D10 -0.62948 0.00090 -0.10437 0.00000 -0.09505 -0.72453 D11 -2.67492 0.00135 -0.05477 0.00000 -0.04310 -2.71802 D12 1.54107 0.00177 -0.02676 0.00000 -0.01264 1.52843 D13 0.01002 0.00134 0.00935 0.00000 0.00444 0.01446 D14 -2.16053 0.00047 -0.06826 0.00000 -0.07797 -2.23850 D15 2.07721 0.00092 -0.01866 0.00000 -0.02601 2.05119 D16 -1.54051 0.00026 0.03139 0.00000 0.03582 -1.50468 D17 2.57213 -0.00061 -0.04623 0.00000 -0.04659 2.52554 D18 0.52668 -0.00016 0.00337 0.00000 0.00537 0.53205 D19 -3.11630 0.00034 0.02491 0.00000 0.02092 -3.09538 D20 0.99634 -0.00053 -0.05270 0.00000 -0.06149 0.93485 D21 -1.04911 -0.00008 -0.00310 0.00000 -0.00954 -1.05865 D22 1.54107 0.00177 -0.02676 0.00000 -0.01264 1.52843 D23 -0.62948 0.00090 -0.10437 0.00000 -0.09505 -0.72453 D24 -2.67493 0.00135 -0.05477 0.00000 -0.04310 -2.71802 Item Value Threshold Converged? Maximum Force 0.084437 0.002500 NO RMS Force 0.029118 0.001667 NO Maximum Displacement 1.252805 0.010000 NO RMS Displacement 0.425991 0.006667 NO Predicted change in Energy=-1.058970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.300221 1.118777 -0.146620 2 6 0 -1.699320 -0.864238 0.293954 3 8 0 -1.885966 -1.945171 0.531983 4 6 0 -1.090872 1.475441 1.869198 5 8 0 -0.963336 1.663040 2.968089 6 6 0 -0.851068 3.102258 -0.533659 7 8 0 -0.590089 4.176255 -0.729441 8 6 0 0.700006 0.782673 0.200775 9 8 0 1.789437 0.606396 0.403471 10 15 0 -0.597326 0.129283 -2.380517 11 15 0 -3.584785 2.093553 0.395633 12 17 0 -1.764556 -1.230345 -3.784118 13 17 0 1.110748 -1.353042 -2.175652 14 17 0 0.250595 1.527694 -3.962350 15 17 0 -5.207794 0.687931 1.148484 16 17 0 -4.918576 3.429910 -0.875690 17 17 0 -3.507967 3.592487 2.099766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.070202 0.000000 3 O 3.192394 1.122457 0.000000 4 C 2.057804 2.885429 3.757779 0.000000 5 O 3.179799 3.752307 4.450287 1.122061 0.000000 6 C 2.070202 4.139755 5.261478 2.911659 3.787636 7 O 3.192513 5.261588 6.382973 3.781284 4.486345 8 C 2.057804 2.911660 3.773338 2.543778 3.346607 9 O 3.179799 3.787636 4.476113 3.346607 3.907879 10 P 2.542333 3.058476 3.800869 4.485064 5.576195 11 P 2.542333 3.509109 4.383592 2.961935 3.697954 12 Cl 4.354925 4.094992 4.376579 6.303578 7.389582 13 Cl 4.004951 3.772846 4.081935 5.404466 6.313212 14 Cl 4.139087 5.257342 6.068337 5.984081 7.037253 15 Cl 4.139088 3.930501 4.283438 4.253075 4.719875 16 Cl 4.354925 5.492849 6.330068 5.099576 5.791406 17 Cl 4.004951 5.137564 5.979506 3.221396 3.309364 6 7 8 9 10 6 C 0.000000 7 O 1.122457 0.000000 8 C 2.885428 3.747805 0.000000 9 O 3.752307 4.437289 1.122061 0.000000 10 P 3.509110 4.370822 2.961934 3.697954 0.000000 11 P 3.058476 3.817281 4.485064 5.576196 4.526618 12 Cl 5.492849 6.319948 5.099576 5.791406 2.276205 13 Cl 5.137564 5.963011 3.221396 3.309364 2.270853 14 Cl 3.930501 4.263019 4.253074 4.719875 2.275241 15 Cl 5.257342 6.084259 5.984081 7.037253 5.832868 16 Cl 4.094993 4.394795 6.303578 7.389582 5.641972 17 Cl 3.772846 4.105997 5.404466 6.313212 6.366989 11 12 13 14 15 11 P 0.000000 12 Cl 5.641972 0.000000 13 Cl 6.366989 3.296906 0.000000 14 Cl 5.832868 3.420435 3.497255 0.000000 15 Cl 2.275241 6.313971 7.425592 7.524616 0.000000 16 Cl 2.276205 6.334411 7.805080 6.313971 3.420435 17 Cl 2.270853 7.805080 8.004373 7.425592 3.497256 16 17 16 Cl 0.000000 17 Cl 3.296906 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 0.000829 0.559748 -0.000754 2 6 0 -0.398785 0.594267 -2.031728 3 8 0 -0.637932 0.632642 -3.127741 4 6 0 1.244896 2.177315 -0.265951 5 8 0 1.911201 3.068220 -0.412059 6 6 0 0.400432 0.598522 2.030144 7 8 0 0.613580 0.641728 3.131330 8 6 0 -1.243674 2.177519 0.261139 9 8 0 -1.910218 3.068541 0.405426 10 15 0 -2.260884 -0.598440 0.081163 11 15 0 2.262853 -0.597997 -0.080308 12 17 0 -2.982357 -2.430746 -1.060432 13 17 0 -3.935654 0.707265 -0.723235 14 17 0 -3.111766 -1.163935 2.114126 15 17 0 3.113887 -1.167413 -2.112111 16 17 0 2.984818 -2.427774 1.065027 17 17 0 3.937271 0.709799 0.721422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2688632 0.1359019 0.1294707 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 994.6578152736 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= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103062. 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) = -617.421447834 A.U. after 16 cycles Convg = 0.3551D-08 -V/T = 2.2338 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 685 LenP2D= 5089. 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 0.033663403 0.000573753 0.037552549 2 6 0.023865793 0.178524393 -0.040649157 3 8 -0.032525827 -0.189890231 0.043612490 4 6 -0.036864368 -0.029079450 -0.195875787 5 8 0.029413171 0.030382526 0.197604800 6 6 -0.042552030 -0.177980749 0.024117391 7 8 0.046787200 0.188957476 -0.033357813 8 6 -0.193254423 0.026966909 -0.050238855 9 8 0.195478865 -0.028304856 0.042899805 10 15 -0.032854208 0.029791296 0.032543028 11 15 0.034860382 -0.029728726 -0.030307232 12 17 -0.023762897 -0.024360334 -0.024248340 13 17 0.028312024 -0.022208932 0.003025911 14 17 0.017133304 0.022526139 -0.024964688 15 17 -0.025818522 -0.022593584 0.015614592 16 17 -0.022813343 0.023941508 -0.025563821 17 17 0.000931476 0.022482864 0.028235126 ------------------------------------------------------------------- Cartesian Forces: Max 0.197604800 RMS 0.080022091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.201990815 RMS 0.049384851 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.02746 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02751 Eigenvalues --- 0.03688 0.03716 0.05051 0.05788 0.05795 Eigenvalues --- 0.06574 0.10529 0.11812 0.12570 0.14149 Eigenvalues --- 0.15435 0.15471 0.15471 0.15471 0.16176 Eigenvalues --- 0.16674 0.19863 0.24996 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25004 0.25188 Eigenvalues --- 0.28217 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30391 0.61931 0.61931 0.61931 1.29879 RFO step: Lambda=-1.09215374D-01 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.41720. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.20729645 RMS(Int)= 0.00931765 Iteration 2 RMS(Cart)= 0.04304364 RMS(Int)= 0.00082380 Iteration 3 RMS(Cart)= 0.00047366 RMS(Int)= 0.00076672 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00076672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91211 0.01318 -0.00402 0.04123 0.03721 3.94932 R2 3.88869 0.00116 0.00087 0.00073 0.00160 3.89028 R3 3.91211 0.01316 -0.00402 0.04118 0.03716 3.94927 R4 3.88869 0.00114 0.00087 0.00067 0.00154 3.89022 R5 4.80431 0.00666 -0.07976 0.08352 0.00375 4.80806 R6 4.80431 0.00672 -0.07976 0.08364 0.00387 4.80819 R7 2.12114 0.19752 0.07788 0.07111 0.14899 2.27012 R8 2.12039 0.20195 0.07803 0.07473 0.15277 2.27315 R9 2.12114 0.19750 0.07788 0.07109 0.14896 2.27010 R10 2.12039 0.20199 0.07803 0.07477 0.15280 2.27319 R11 4.30140 0.04169 -0.09312 0.17302 0.07990 4.38131 R12 4.29129 0.03606 -0.09101 0.16492 0.07391 4.36520 R13 4.29958 0.03759 -0.09274 0.16849 0.07575 4.37534 R14 4.29958 0.03755 -0.09274 0.16842 0.07569 4.37527 R15 4.30140 0.04170 -0.09312 0.17304 0.07992 4.38133 R16 4.29129 0.03606 -0.09101 0.16491 0.07390 4.36519 A1 1.54796 -0.00117 0.00391 0.00165 0.00564 1.55360 A2 1.56580 0.00429 0.00181 0.00768 0.00939 1.57519 A3 1.43789 0.01104 0.03060 0.01154 0.04171 1.47960 A4 1.71999 -0.01168 -0.03276 -0.01511 -0.04849 1.67150 A5 1.56580 0.00462 0.00181 0.00847 0.01017 1.57597 A6 1.33260 0.03038 0.04901 0.04070 0.08952 1.42212 A7 1.38577 0.01550 0.03771 0.02900 0.06654 1.45231 A8 1.54795 -0.00151 0.00391 0.00082 0.00482 1.55278 A9 1.71999 -0.01219 -0.03276 -0.01634 -0.04959 1.67040 A10 1.43789 0.01151 0.03060 0.01264 0.04265 1.48054 A11 1.38577 0.01541 0.03771 0.02882 0.06636 1.45212 A12 2.19578 -0.06246 -0.12959 -0.09986 -0.22964 1.96614 A13 2.25562 -0.00679 -0.06921 0.02119 -0.04595 2.20967 A14 1.96356 0.00073 -0.01152 0.02901 0.01711 1.98068 A15 2.06543 0.00185 -0.02930 0.03304 0.00588 2.07131 A16 1.62225 0.00380 0.05981 -0.03488 0.02474 1.64699 A17 1.70068 0.00427 0.04797 -0.03228 0.01875 1.71943 A18 1.75545 -0.00334 0.03198 -0.04492 -0.01333 1.74212 A19 2.06543 0.00181 -0.02930 0.03292 0.00575 2.07119 A20 2.25562 -0.00677 -0.06921 0.02124 -0.04590 2.20972 A21 1.96356 0.00072 -0.01152 0.02899 0.01710 1.98066 A22 1.70068 0.00429 0.04797 -0.03220 0.01882 1.71950 A23 1.75545 -0.00331 0.03198 -0.04485 -0.01326 1.74219 A24 1.62225 0.00379 0.05981 -0.03490 0.02472 1.64697 A25 3.16786 -0.00045 -0.00548 0.00492 -0.00056 3.16730 A26 3.15493 0.01536 -0.00278 0.09040 0.08762 3.24255 A27 3.15337 0.00113 -0.00246 0.01059 0.00813 3.16150 A28 3.15493 0.01537 -0.00278 0.09047 0.08769 3.24261 A29 3.15043 0.00262 -0.00184 0.01726 0.01542 3.16585 A30 3.13984 -0.00152 0.00037 -0.01166 -0.01129 3.12855 A31 3.12188 -0.00223 0.00411 -0.01668 -0.01257 3.10931 A32 3.13984 -0.00150 0.00037 -0.01160 -0.01123 3.12861 D1 0.93484 -0.00099 0.02566 -0.00842 0.01782 0.95266 D2 -1.05865 -0.00201 0.00398 -0.00383 0.00031 -1.05833 D3 -3.09538 0.00055 -0.00873 0.00911 0.00001 -3.09537 D4 -2.23850 0.00249 0.03253 0.00196 0.03477 -2.20373 D5 2.05119 0.00147 0.01085 0.00655 0.01726 2.06845 D6 0.01446 0.00403 -0.00185 0.01949 0.01695 0.03141 D7 2.52554 -0.00080 0.01944 -0.00670 0.01327 2.53881 D8 0.53205 -0.00183 -0.00224 -0.00211 -0.00424 0.52781 D9 -1.50468 0.00074 -0.01495 0.01083 -0.00455 -1.50923 D10 -0.72453 0.00119 0.03966 -0.00499 0.03511 -0.68942 D11 -2.71802 0.00016 0.01798 -0.00040 0.01760 -2.70042 D12 1.52843 0.00273 0.00527 0.01254 0.01730 1.54573 D13 0.01446 0.00428 -0.00185 0.02009 0.01764 0.03210 D14 -2.23850 0.00274 0.03253 0.00254 0.03543 -2.20307 D15 2.05119 0.00171 0.01085 0.00714 0.01792 2.06912 D16 -1.50468 0.00072 -0.01495 0.01080 -0.00457 -1.50926 D17 2.52554 -0.00082 0.01944 -0.00675 0.01322 2.53876 D18 0.53205 -0.00185 -0.00224 -0.00216 -0.00429 0.52776 D19 -3.09538 0.00029 -0.00873 0.00849 -0.00068 -3.09606 D20 0.93485 -0.00125 0.02566 -0.00906 0.01711 0.95195 D21 -1.05865 -0.00227 0.00398 -0.00447 -0.00040 -1.05904 D22 1.52843 0.00277 0.00527 0.01266 0.01742 1.54585 D23 -0.72453 0.00122 0.03966 -0.00489 0.03521 -0.68932 D24 -2.71802 0.00020 0.01798 -0.00030 0.01770 -2.70032 Item Value Threshold Converged? Maximum Force 0.201991 0.002500 NO RMS Force 0.049385 0.001667 NO Maximum Displacement 0.811451 0.010000 NO RMS Displacement 0.245623 0.006667 NO Predicted change in Energy=-9.510771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.178837 1.119892 -0.016993 2 6 0 -1.631845 -0.866544 0.448298 3 8 0 -1.858534 -2.011728 0.731643 4 6 0 -1.052875 1.525737 1.997320 5 8 0 -0.868665 1.711449 3.171436 6 6 0 -0.699895 3.105733 -0.458108 7 8 0 -0.396097 4.245641 -0.684828 8 6 0 0.825989 0.734051 0.247032 9 8 0 1.986730 0.560927 0.511091 10 15 0 -0.733298 0.226344 -2.357211 11 15 0 -3.551418 1.995512 0.262343 12 17 0 -2.193957 -1.009726 -3.666407 13 17 0 0.951133 -1.352469 -2.434505 14 17 0 0.025201 1.692607 -3.980634 15 17 0 -5.209018 0.520731 0.924127 16 17 0 -4.770477 3.206481 -1.294217 17 17 0 -3.755228 3.588262 1.922921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.089890 0.000000 3 O 3.290818 1.201298 0.000000 4 C 2.058649 2.908210 3.842484 0.000000 5 O 3.257641 3.826745 4.560096 1.202901 0.000000 6 C 2.089864 4.179604 5.380182 2.941107 3.891799 7 O 3.290744 5.380101 6.580257 3.875972 4.638558 8 C 2.058618 2.939959 3.870505 2.687082 3.518423 9 O 3.257626 3.890463 4.631765 3.518371 4.068712 10 P 2.544318 3.142081 3.976951 4.555491 5.726238 11 P 2.544382 3.451190 4.375394 3.077913 3.967452 12 Cl 4.345569 4.155390 4.523202 6.309394 7.477787 13 Cl 4.061245 3.901083 4.284080 5.651654 6.642728 14 Cl 4.181884 5.376847 6.283001 6.076679 7.207735 15 Cl 4.181753 3.866150 4.204301 4.408549 5.030594 16 Cl 4.345692 5.429264 6.309773 5.242107 6.115662 17 Cl 4.061269 5.150590 6.031292 3.400332 3.662440 6 7 8 9 10 6 C 0.000000 7 O 1.201285 0.000000 8 C 2.906961 3.833161 0.000000 9 O 3.825355 4.548099 1.202921 0.000000 10 P 3.449433 4.366385 3.077535 3.967072 0.000000 11 P 3.143696 3.989520 4.555569 5.726342 4.234834 12 Cl 5.427929 6.304047 5.241740 6.115275 2.318489 13 Cl 5.148554 6.017910 3.399981 3.661979 2.309964 14 Cl 3.864049 4.190204 4.408315 5.030297 2.315328 15 Cl 5.378197 6.295070 6.076617 7.207705 5.557510 16 Cl 4.156786 4.537226 6.309421 7.477830 5.129327 17 Cl 3.903484 4.303053 5.651785 6.642899 6.225278 11 12 13 14 15 11 P 0.000000 12 Cl 5.129253 0.000000 13 Cl 6.225346 3.395091 0.000000 14 Cl 5.557590 3.510841 3.538411 0.000000 15 Cl 2.315292 5.701395 7.262007 7.268220 0.000000 16 Cl 2.318498 5.481072 7.404128 5.701507 3.510929 17 Cl 2.309959 7.404030 8.096161 7.262032 3.538480 16 17 16 Cl 0.000000 17 Cl 3.395065 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 0.000646 0.772941 -0.000803 2 6 0 -0.305987 0.788907 -2.068014 3 8 0 -0.496166 0.832689 -3.253354 4 6 0 1.325750 2.332940 -0.221103 5 8 0 2.002791 3.317556 -0.359373 6 6 0 0.304729 0.792341 2.066730 7 8 0 0.476472 0.842547 3.254614 8 6 0 -1.325364 2.332472 0.217077 9 8 0 -2.002937 3.316968 0.353756 10 15 0 -2.115372 -0.638195 0.067913 11 15 0 2.117311 -0.637456 -0.067058 12 17 0 -2.506735 -2.601009 -1.102381 13 17 0 -3.971805 0.444580 -0.778957 14 17 0 -2.946466 -1.295005 2.126705 15 17 0 2.948583 -1.297157 -2.124813 16 17 0 2.509547 -2.598169 1.106477 17 17 0 3.973214 0.447537 0.778120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2408506 0.1444127 0.1324097 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 973.5244495937 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5065. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103062. 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) = -617.504746274 A.U. after 15 cycles Convg = 0.8159D-08 -V/T = 2.2359 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5065. 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 0.015620790 0.000269885 0.017310874 2 6 -0.006465730 -0.019036211 0.005245074 3 8 0.003068381 0.016138981 -0.003382840 4 6 0.001195761 0.003417257 0.013951901 5 8 -0.002398860 -0.003157080 -0.016274693 6 6 0.006520999 0.018604125 -0.006886048 7 8 -0.004095802 -0.015888741 0.003349359 8 6 0.013871792 -0.003243310 0.002170179 9 8 -0.016123309 0.002979602 -0.003516030 10 15 -0.017080048 0.017195742 0.024070229 11 15 0.025305672 -0.017090623 -0.015253657 12 17 -0.015991807 -0.011515272 -0.012185007 13 17 0.017480130 -0.014162180 -0.000623131 14 17 0.009247419 0.013860402 -0.016605821 15 17 -0.017061600 -0.013934365 0.008241423 16 17 -0.011179448 0.011254572 -0.016873019 17 17 -0.001914341 0.014307216 0.017261207 ------------------------------------------------------------------- Cartesian Forces: Max 0.025305672 RMS 0.012890912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032193358 RMS 0.009162296 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.33D-02 DEPred=-9.51D-02 R= 8.76D-01 SS= 1.41D+00 RLast= 4.89D-01 DXNew= 8.4853D-01 1.4663D+00 Trust test= 8.76D-01 RLast= 4.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02751 0.02801 Eigenvalues --- 0.03966 0.03994 0.05718 0.05725 0.07223 Eigenvalues --- 0.07608 0.10426 0.12396 0.12453 0.13678 Eigenvalues --- 0.14149 0.15435 0.15468 0.15471 0.15471 Eigenvalues --- 0.16331 0.18077 0.24551 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25015 0.25383 Eigenvalues --- 0.26238 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30391 0.61931 0.61931 0.61931 1.55032 RFO step: Lambda=-2.00319583D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.11187. Iteration 1 RMS(Cart)= 0.12761356 RMS(Int)= 0.00298094 Iteration 2 RMS(Cart)= 0.00887632 RMS(Int)= 0.00078828 Iteration 3 RMS(Cart)= 0.00002794 RMS(Int)= 0.00078817 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00078817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94932 0.00390 0.00416 0.02577 0.02993 3.97925 R2 3.89028 -0.00230 0.00018 -0.01377 -0.01359 3.87669 R3 3.94927 0.00388 0.00416 0.02563 0.02979 3.97906 R4 3.89022 -0.00232 0.00017 -0.01390 -0.01373 3.87650 R5 4.80806 0.00192 0.00042 0.01088 0.01130 4.81936 R6 4.80819 0.00192 0.00043 0.01092 0.01135 4.81954 R7 2.27012 -0.01676 0.01667 -0.01818 -0.00151 2.26861 R8 2.27315 -0.01674 0.01709 -0.01798 -0.00089 2.27227 R9 2.27010 -0.01674 0.01666 -0.01815 -0.00148 2.26862 R10 2.27319 -0.01676 0.01709 -0.01801 -0.00091 2.27228 R11 4.38131 0.02309 0.00894 0.07658 0.08552 4.46682 R12 4.36520 0.02245 0.00827 0.07317 0.08144 4.44664 R13 4.37534 0.02345 0.00847 0.07683 0.08531 4.46064 R14 4.37527 0.02345 0.00847 0.07682 0.08528 4.46055 R15 4.38133 0.02308 0.00894 0.07654 0.08548 4.46681 R16 4.36519 0.02244 0.00827 0.07316 0.08142 4.44661 A1 1.55360 -0.00026 0.00063 0.00975 0.01095 1.56454 A2 1.57519 0.00108 0.00105 0.00194 0.00244 1.57763 A3 1.47960 0.00632 0.00467 0.02789 0.03011 1.50971 A4 1.67150 -0.00663 -0.00542 -0.03529 -0.03970 1.63180 A5 1.57597 0.00117 0.00114 0.00263 0.00321 1.57918 A6 1.42212 0.01326 0.01002 0.04694 0.05735 1.47947 A7 1.45231 0.00901 0.00744 0.02815 0.03606 1.48837 A8 1.55278 -0.00038 0.00054 0.00880 0.00991 1.56269 A9 1.67040 -0.00675 -0.00555 -0.03643 -0.04087 1.62953 A10 1.48054 0.00642 0.00477 0.02871 0.03090 1.51144 A11 1.45212 0.00907 0.00742 0.02835 0.03623 1.48835 A12 1.96614 -0.03219 -0.02569 -0.10936 -0.13511 1.83103 A13 2.20967 -0.00448 -0.00514 -0.00688 -0.01199 2.19768 A14 1.98068 -0.00069 0.00191 -0.00893 -0.00698 1.97370 A15 2.07131 0.00327 0.00066 0.00799 0.00863 2.07994 A16 1.64699 0.00354 0.00277 0.01853 0.02136 1.66835 A17 1.71943 0.00106 0.00210 0.00571 0.00780 1.72723 A18 1.74212 -0.00250 -0.00149 -0.01742 -0.01893 1.72319 A19 2.07119 0.00327 0.00064 0.00799 0.00861 2.07980 A20 2.20972 -0.00448 -0.00513 -0.00690 -0.01200 2.19773 A21 1.98066 -0.00070 0.00191 -0.00894 -0.00700 1.97366 A22 1.71950 0.00106 0.00211 0.00571 0.00781 1.72731 A23 1.74219 -0.00249 -0.00148 -0.01738 -0.01889 1.72330 A24 1.64697 0.00354 0.00277 0.01853 0.02136 1.66833 A25 3.16730 -0.00049 -0.00006 -0.01532 -0.01538 3.15192 A26 3.24255 0.00077 0.00980 0.03261 0.04241 3.28496 A27 3.16150 0.00023 0.00091 0.00470 0.00561 3.16711 A28 3.24261 0.00077 0.00981 0.03248 0.04229 3.28490 A29 3.16585 0.00091 0.00173 0.02270 0.02442 3.19027 A30 3.12855 -0.00085 -0.00126 -0.02006 -0.02133 3.10722 A31 3.10931 -0.00038 -0.00141 -0.00920 -0.01060 3.09870 A32 3.12861 -0.00084 -0.00126 -0.01977 -0.02102 3.10758 D1 0.95266 -0.00042 0.00199 0.01363 0.01485 0.96751 D2 -1.05833 -0.00128 0.00004 0.00077 0.00006 -1.05828 D3 -3.09537 0.00023 0.00000 0.02599 0.02522 -3.07016 D4 -2.20373 0.00045 0.00389 0.02589 0.02857 -2.17516 D5 2.06845 -0.00041 0.00193 0.01302 0.01378 2.08223 D6 0.03141 0.00110 0.00190 0.03824 0.03894 0.07035 D7 2.53881 -0.00094 0.00148 0.00959 0.01143 2.55024 D8 0.52781 -0.00179 -0.00047 -0.00327 -0.00337 0.52444 D9 -1.50923 -0.00028 -0.00051 0.02194 0.02179 -1.48743 D10 -0.68942 0.00218 0.00393 0.03368 0.03920 -0.65022 D11 -2.70042 0.00132 0.00197 0.02082 0.02441 -2.67601 D12 1.54573 0.00283 0.00194 0.04604 0.04957 1.59529 D13 0.03210 0.00119 0.00197 0.03895 0.03978 0.07188 D14 -2.20307 0.00055 0.00396 0.02661 0.02942 -2.17365 D15 2.06912 -0.00031 0.00201 0.01377 0.01465 2.08377 D16 -1.50926 -0.00030 -0.00051 0.02182 0.02167 -1.48759 D17 2.53876 -0.00095 0.00148 0.00948 0.01131 2.55007 D18 0.52776 -0.00180 -0.00048 -0.00336 -0.00346 0.52431 D19 -3.09606 0.00013 -0.00008 0.02523 0.02434 -3.07172 D20 0.95195 -0.00052 0.00191 0.01289 0.01398 0.96593 D21 -1.05904 -0.00138 -0.00004 0.00005 -0.00079 -1.05983 D22 1.54585 0.00284 0.00195 0.04624 0.04977 1.59562 D23 -0.68932 0.00219 0.00394 0.03390 0.03942 -0.64991 D24 -2.70032 0.00133 0.00198 0.02106 0.02465 -2.67567 Item Value Threshold Converged? Maximum Force 0.032193 0.002500 NO RMS Force 0.009162 0.001667 NO Maximum Displacement 0.447781 0.010000 NO RMS Displacement 0.134249 0.006667 NO Predicted change in Energy=-9.921524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.105590 1.119996 0.059142 2 6 0 -1.601173 -0.869355 0.539746 3 8 0 -1.865733 -1.997175 0.854750 4 6 0 -1.029675 1.570661 2.059045 5 8 0 -0.830086 1.753535 3.230610 6 6 0 -0.607187 3.107489 -0.425759 7 8 0 -0.288462 4.239889 -0.665101 8 6 0 0.888724 0.689526 0.272349 9 8 0 2.045938 0.519495 0.551281 10 15 0 -0.809761 0.302287 -2.338327 11 15 0 -3.524574 1.917974 0.186551 12 17 0 -2.430913 -0.841370 -3.623312 13 17 0 0.856333 -1.345530 -2.552137 14 17 0 -0.035290 1.810176 -3.980975 15 17 0 -5.201822 0.401650 0.864189 16 17 0 -4.708409 3.034997 -1.527519 17 17 0 -3.863412 3.578655 1.818774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.105731 0.000000 3 O 3.305687 1.200499 0.000000 4 C 2.051457 2.930624 3.857301 0.000000 5 O 3.245841 3.835997 4.559069 1.202432 0.000000 6 C 2.105626 4.211353 5.411214 2.952048 3.905369 7 O 3.305443 5.411030 6.610499 3.885248 4.653158 8 C 2.051353 2.949779 3.891604 2.765671 3.582978 9 O 3.245756 3.902622 4.661212 3.582973 4.119851 10 P 2.550298 3.206615 4.074106 4.581922 5.754962 11 P 2.550390 3.404911 4.304259 3.138692 4.068613 12 Cl 4.377660 4.245033 4.659222 6.330130 7.501495 13 Cl 4.092279 3.978169 4.409214 5.772712 6.774097 14 Cl 4.236087 5.483502 6.421111 6.126011 7.255471 15 Cl 4.235946 3.832151 4.109007 4.494561 5.151662 16 Cl 4.377788 5.401153 6.251301 5.342360 6.270831 17 Cl 4.092297 5.151546 6.000829 3.481356 3.811222 6 7 8 9 10 6 C 0.000000 7 O 1.200500 0.000000 8 C 2.927738 3.856119 0.000000 9 O 3.832935 4.557448 1.202438 0.000000 10 P 3.401192 4.310005 3.138539 4.068418 0.000000 11 P 3.209520 4.072962 4.581883 5.754944 4.044213 12 Cl 5.398501 6.257820 5.342266 6.270676 2.363741 13 Cl 5.147112 6.005695 3.481411 3.811126 2.353059 14 Cl 3.827486 4.118570 4.494487 5.151573 2.360471 15 Cl 5.486000 6.419650 6.126001 7.255468 5.436559 16 Cl 4.247252 4.661701 6.329980 7.501357 4.829551 17 Cl 3.982829 4.403082 5.772460 6.773878 6.110717 11 12 13 14 15 11 P 0.000000 12 Cl 4.829610 0.000000 13 Cl 6.110910 3.493935 0.000000 14 Cl 5.436450 3.591326 3.577017 0.000000 15 Cl 2.360422 5.418551 7.171134 7.221675 0.000000 16 Cl 2.363734 4.960399 7.155782 5.418272 3.591411 17 Cl 2.353046 7.155766 8.101140 7.170713 3.577140 16 17 16 Cl 0.000000 17 Cl 3.493889 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 0.000050 0.892863 0.001037 2 6 0 0.207303 0.890405 2.096542 3 8 0 0.309406 0.931270 3.291993 4 6 0 -1.374867 2.407915 0.151688 5 8 0 -2.043170 3.400867 0.266835 6 6 0 -0.201892 0.894098 -2.094882 7 8 0 -0.316682 0.945516 -3.288775 8 6 0 1.374604 2.408340 -0.147222 9 8 0 2.042801 3.401594 -0.260433 10 15 0 2.021783 -0.661023 -0.044278 11 15 0 -2.021490 -0.661521 0.042904 12 17 0 2.217815 -2.715367 1.108334 13 17 0 3.952413 0.309504 0.887191 14 17 0 2.920226 -1.319745 -2.125314 15 17 0 -2.919975 -1.324282 2.122583 16 17 0 -2.217038 -2.713632 -1.113746 17 17 0 -3.952042 0.310545 -0.887087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2279124 0.1495039 0.1338825 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 967.8926888165 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= 703 NPrTT= 6558 LenC2= 681 LenP2D= 5050. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103062. 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) = -617.518536827 A.U. after 18 cycles Convg = 0.6405D-08 -V/T = 2.2363 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 681 LenP2D= 5050. 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 -0.001707279 -0.000270584 -0.003028230 2 6 -0.004182134 -0.014086174 0.007171501 3 8 0.003553177 0.015102251 -0.004909669 4 6 0.008311147 0.000081575 0.015383378 5 8 -0.005223312 -0.001111523 -0.014767294 6 6 0.006478113 0.014635000 -0.002434787 7 8 -0.004682354 -0.015354059 0.002634753 8 6 0.014866509 0.000146188 0.009373647 9 8 -0.014430612 0.000932578 -0.006220115 10 15 -0.008444046 0.008396675 0.013376761 11 15 0.014079373 -0.008353110 -0.007429411 12 17 -0.006830597 -0.003516669 -0.004331246 13 17 0.008529845 -0.007433844 -0.001505513 14 17 0.003960512 0.006086626 -0.008008725 15 17 -0.008252976 -0.006140670 0.003485245 16 17 -0.003886164 0.003397860 -0.007131014 17 17 -0.002139201 0.007487881 0.008340720 ------------------------------------------------------------------- Cartesian Forces: Max 0.015383378 RMS 0.008254036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016259246 RMS 0.005479407 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.38D-02 DEPred=-9.92D-03 R= 1.39D+00 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.4270D+00 9.4573D-01 Trust test= 1.39D+00 RLast= 3.15D-01 DXMaxT set to 9.46D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.02731 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02751 0.02918 Eigenvalues --- 0.03974 0.04003 0.05807 0.05829 0.08396 Eigenvalues --- 0.08461 0.09747 0.12357 0.12409 0.12850 Eigenvalues --- 0.14147 0.14236 0.15458 0.15471 0.15471 Eigenvalues --- 0.15662 0.16544 0.17693 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25007 0.25098 0.25350 Eigenvalues --- 0.26034 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30527 0.61931 0.61931 0.61939 1.50397 RFO step: Lambda=-9.18627388D-03 EMin= 2.29999992D-03 Quartic linear search produced a step of 0.74517. Iteration 1 RMS(Cart)= 0.19731033 RMS(Int)= 0.01507003 Iteration 2 RMS(Cart)= 0.03172599 RMS(Int)= 0.00190796 Iteration 3 RMS(Cart)= 0.00103122 RMS(Int)= 0.00167505 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00167505 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00167505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97925 -0.00029 0.02231 -0.00424 0.01807 3.99732 R2 3.87669 0.00049 -0.01013 0.01069 0.00057 3.87726 R3 3.97906 -0.00029 0.02219 -0.00426 0.01793 3.99699 R4 3.87650 0.00053 -0.01023 0.01111 0.00088 3.87737 R5 4.81936 -0.00102 0.00842 -0.01769 -0.00927 4.81010 R6 4.81954 -0.00109 0.00846 -0.01847 -0.01001 4.80953 R7 2.26861 -0.01626 -0.00113 -0.00250 -0.00362 2.26499 R8 2.27227 -0.01542 -0.00066 0.00043 -0.00023 2.27204 R9 2.26862 -0.01625 -0.00111 -0.00249 -0.00359 2.26502 R10 2.27228 -0.01546 -0.00068 0.00034 -0.00034 2.27194 R11 4.46682 0.00874 0.06372 0.02911 0.09284 4.55966 R12 4.44664 0.01138 0.06069 0.04261 0.10329 4.54993 R13 4.46064 0.01076 0.06357 0.03850 0.10206 4.56271 R14 4.46055 0.01081 0.06355 0.03876 0.10231 4.56286 R15 4.46681 0.00872 0.06370 0.02903 0.09273 4.55954 R16 4.44661 0.01138 0.06067 0.04259 0.10326 4.54988 A1 1.56454 -0.00122 0.00816 -0.01135 -0.00184 1.56270 A2 1.57763 0.00023 0.00182 -0.00621 -0.00590 1.57173 A3 1.50971 0.00375 0.02244 0.03379 0.05171 1.56141 A4 1.63180 -0.00294 -0.02958 -0.01944 -0.04448 1.58732 A5 1.57918 -0.00011 0.00239 -0.01056 -0.00957 1.56961 A6 1.47947 0.00070 0.04273 -0.00342 0.04012 1.51959 A7 1.48837 0.00666 0.02687 0.03621 0.06392 1.55228 A8 1.56269 -0.00092 0.00738 -0.00728 0.00141 1.56409 A9 1.62953 -0.00253 -0.03046 -0.01417 -0.04046 1.58907 A10 1.51144 0.00338 0.02303 0.02906 0.04796 1.55940 A11 1.48835 0.00682 0.02700 0.03716 0.06499 1.55335 A12 1.83103 -0.01445 -0.10068 -0.07264 -0.17276 1.65826 A13 2.19768 -0.00321 -0.00894 -0.01885 -0.02767 2.17000 A14 1.97370 0.00113 -0.00520 0.01056 0.00546 1.97916 A15 2.07994 0.00277 0.00643 0.00881 0.01526 2.09520 A16 1.66835 0.00141 0.01591 0.01487 0.03095 1.69929 A17 1.72723 -0.00002 0.00581 -0.00262 0.00322 1.73045 A18 1.72319 -0.00233 -0.01411 -0.01128 -0.02539 1.69780 A19 2.07980 0.00284 0.00642 0.00925 0.01569 2.09549 A20 2.19773 -0.00325 -0.00894 -0.01910 -0.02793 2.16979 A21 1.97366 0.00114 -0.00522 0.01061 0.00551 1.97917 A22 1.72731 -0.00005 0.00582 -0.00287 0.00298 1.73029 A23 1.72330 -0.00236 -0.01408 -0.01145 -0.02553 1.69777 A24 1.66833 0.00143 0.01591 0.01499 0.03107 1.69939 A25 3.15192 0.00017 -0.01146 0.00880 -0.00266 3.14926 A26 3.28496 -0.00664 0.03161 -0.28049 -0.24889 3.03607 A27 3.16711 -0.00066 0.00418 -0.03145 -0.02727 3.13984 A28 3.28490 -0.00665 0.03151 -0.28091 -0.24940 3.03550 A29 3.19027 -0.00111 0.01820 -0.05391 -0.03571 3.15456 A30 3.10722 0.00061 -0.01589 0.03278 0.01689 3.12411 A31 3.09870 0.00114 -0.00790 0.05244 0.04454 3.14324 A32 3.10758 0.00061 -0.01567 0.03249 0.01682 3.12441 D1 0.96751 0.00044 0.01106 0.04245 0.05133 1.01884 D2 -1.05828 -0.00014 0.00004 0.02525 0.02315 -1.03513 D3 -3.07016 0.00006 0.01879 0.02548 0.04210 -3.02805 D4 -2.17516 -0.00036 0.02129 0.02717 0.04649 -2.12868 D5 2.08223 -0.00095 0.01027 0.00997 0.01831 2.10054 D6 0.07035 -0.00075 0.02901 0.01020 0.03726 0.10761 D7 2.55024 -0.00006 0.00851 0.03108 0.04050 2.59074 D8 0.52444 -0.00064 -0.00251 0.01388 0.01233 0.53677 D9 -1.48743 -0.00045 0.01624 0.01411 0.03128 -1.45616 D10 -0.65022 0.00179 0.02921 0.05014 0.08250 -0.56772 D11 -2.67601 0.00121 0.01819 0.03294 0.05433 -2.62169 D12 1.59529 0.00141 0.03693 0.03317 0.07328 1.66857 D13 0.07188 -0.00102 0.02964 0.00640 0.03393 0.10580 D14 -2.17365 -0.00063 0.02192 0.02353 0.04333 -2.13032 D15 2.08377 -0.00122 0.01092 0.00630 0.01515 2.09892 D16 -1.48759 -0.00045 0.01615 0.01394 0.03100 -1.45659 D17 2.55007 -0.00006 0.00843 0.03108 0.04040 2.59047 D18 0.52431 -0.00065 -0.00258 0.01385 0.01222 0.53652 D19 -3.07172 0.00034 0.01813 0.02918 0.04531 -3.02641 D20 0.96593 0.00074 0.01042 0.04631 0.05472 1.02065 D21 -1.05983 0.00015 -0.00059 0.02908 0.02653 -1.03330 D22 1.59562 0.00139 0.03709 0.03274 0.07301 1.66863 D23 -0.64991 0.00178 0.02937 0.04988 0.08241 -0.56750 D24 -2.67567 0.00120 0.01837 0.03265 0.05423 -2.62145 Item Value Threshold Converged? Maximum Force 0.016259 0.002500 NO RMS Force 0.005479 0.001667 NO Maximum Displacement 0.601512 0.010000 NO RMS Displacement 0.218026 0.006667 NO Predicted change in Energy=-7.982463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.004199 1.120092 0.166413 2 6 0 -1.532934 -0.859676 0.691220 3 8 0 -1.823072 -1.980819 1.000180 4 6 0 -0.959597 1.617941 2.156352 5 8 0 -1.060284 1.924751 3.314490 6 6 0 -0.464221 3.101715 -0.338872 7 8 0 -0.160314 4.224838 -0.626745 8 6 0 0.982259 0.640339 0.350200 9 8 0 2.146909 0.342636 0.330370 10 15 0 -0.901437 0.419047 -2.278379 11 15 0 -3.455358 1.801874 0.099361 12 17 0 -2.749219 -0.540581 -3.497702 13 17 0 0.692900 -1.334232 -2.704073 14 17 0 -0.103714 1.969854 -3.948216 15 17 0 -5.163618 0.244092 0.795968 16 17 0 -4.554882 2.736967 -1.834101 17 17 0 -4.000311 3.564062 1.646841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.115292 0.000000 3 O 3.313814 1.198582 0.000000 4 C 2.051756 2.934947 3.877292 0.000000 5 O 3.249771 3.854605 4.603407 1.202312 0.000000 6 C 2.115117 4.230349 5.428783 2.945017 3.884275 7 O 3.313713 5.428941 6.627355 3.896203 4.651202 8 C 2.051818 2.948310 3.893947 2.826428 3.822134 9 O 3.249739 3.888060 4.648423 3.822433 4.657698 10 P 2.545394 3.294303 4.166259 4.594297 5.794183 11 P 2.545094 3.336144 4.217179 3.239424 4.011052 12 Cl 4.385050 4.373584 4.812793 6.311124 7.438839 13 Cl 4.140475 4.087487 4.524343 5.921976 7.065248 14 Cl 4.296876 5.619010 6.561298 6.174312 7.325569 15 Cl 4.297032 3.796201 4.018853 4.627299 5.099502 16 Cl 4.384483 5.333409 6.144383 5.486529 6.275340 17 Cl 4.140210 5.154669 5.992015 3.645947 3.756614 6 7 8 9 10 6 C 0.000000 7 O 1.198598 0.000000 8 C 2.936920 3.886969 0.000000 9 O 3.857253 4.616367 1.202261 0.000000 10 P 3.339094 4.214404 3.241406 4.012958 0.000000 11 P 3.290674 4.153950 4.593967 5.793802 3.753447 12 Cl 5.335329 6.136289 5.488611 6.277442 2.412868 13 Cl 5.158558 5.995542 3.648457 3.759504 2.407720 14 Cl 3.799794 4.015012 4.628535 5.100926 2.414482 15 Cl 5.615889 6.550077 6.174749 7.326002 5.258175 16 Cl 4.370613 4.794131 6.310860 7.438532 4.349459 17 Cl 4.081758 4.511252 5.920763 7.063922 5.907748 11 12 13 14 15 11 P 0.000000 12 Cl 4.350239 0.000000 13 Cl 5.907829 3.620485 0.000000 14 Cl 5.257815 3.674771 3.619319 0.000000 15 Cl 2.414560 4.988049 7.002871 7.147599 0.000000 16 Cl 2.412804 4.095156 6.698562 4.987068 3.674541 17 Cl 2.407691 6.699227 8.059154 7.002116 3.619319 16 17 16 Cl 0.000000 17 Cl 3.620578 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 0.000099 1.053248 -0.001926 2 6 0 0.049541 1.068492 2.112733 3 8 0 0.076405 1.092057 3.310782 4 6 0 -1.413848 2.539498 0.037029 5 8 0 -2.329084 3.318089 0.078173 6 6 0 -0.054748 1.059952 -2.116321 7 8 0 -0.086340 1.061202 -3.314502 8 6 0 1.411313 2.541989 -0.047571 9 8 0 2.325504 3.321549 -0.091974 10 15 0 1.877583 -0.665480 -0.009539 11 15 0 -1.875800 -0.666724 0.012270 12 17 0 1.753241 -2.821432 1.066723 13 17 0 3.884087 0.105570 1.075145 14 17 0 2.894967 -1.335279 -2.094251 15 17 0 -2.893184 -1.329702 2.099251 16 17 0 -1.749115 -2.826693 -1.055487 17 17 0 -3.882723 0.098352 -1.075799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2181902 0.1569340 0.1371427 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.2087043187 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= 703 NPrTT= 6558 LenC2= 682 LenP2D= 5041. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103354. 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) = -617.522246458 A.U. after 16 cycles Convg = 0.4204D-08 -V/T = 2.2367 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 682 LenP2D= 5041. 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 0.000567798 0.000172308 0.001067595 2 6 -0.002824337 -0.010642669 0.002315672 3 8 0.003532893 0.012556521 -0.003010058 4 6 -0.011959620 0.006462912 0.016853395 5 8 0.006750410 -0.004998701 -0.014793675 6 6 0.001965934 0.010643763 -0.003628320 7 8 -0.002706446 -0.012569366 0.003882677 8 6 0.017531827 -0.006598619 -0.010815733 9 8 -0.015132670 0.004952867 0.005710687 10 15 -0.001250880 -0.000200162 0.000452196 11 15 0.000474417 0.000161566 -0.001289042 12 17 0.003001369 0.001412748 0.001463652 13 17 -0.000374397 0.000141646 -0.000742116 14 17 -0.000923433 -0.001441224 0.000748199 15 17 0.000816001 0.001443189 -0.000872490 16 17 0.001246739 -0.001349305 0.003083261 17 17 -0.000715605 -0.000147473 -0.000425900 ------------------------------------------------------------------- Cartesian Forces: Max 0.017531827 RMS 0.006520651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016091039 RMS 0.004287040 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.71D-03 DEPred=-7.98D-03 R= 4.65D-01 Trust test= 4.65D-01 RLast= 5.44D-01 DXMaxT set to 9.46D-01 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.02745 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02757 0.04069 Eigenvalues --- 0.04079 0.05717 0.05768 0.06533 0.08189 Eigenvalues --- 0.09657 0.09702 0.10802 0.11646 0.12998 Eigenvalues --- 0.13809 0.14149 0.15055 0.15471 0.15471 Eigenvalues --- 0.15655 0.15780 0.17303 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25019 0.25107 0.25784 Eigenvalues --- 0.26385 0.30384 0.30384 0.30384 0.30385 Eigenvalues --- 0.30536 0.61931 0.61931 0.61987 1.43079 RFO step: Lambda=-3.54273324D-03 EMin= 2.30000004D-03 Quartic linear search produced a step of -0.33186. Iteration 1 RMS(Cart)= 0.06747943 RMS(Int)= 0.00621879 Iteration 2 RMS(Cart)= 0.00629401 RMS(Int)= 0.00039883 Iteration 3 RMS(Cart)= 0.00003311 RMS(Int)= 0.00039844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99732 -0.00214 -0.00600 -0.00668 -0.01267 3.98465 R2 3.87726 0.00224 -0.00019 0.01438 0.01420 3.89145 R3 3.99699 -0.00205 -0.00595 -0.00634 -0.01230 3.98470 R4 3.87737 0.00225 -0.00029 0.01467 0.01438 3.89175 R5 4.81010 -0.00180 0.00308 -0.01642 -0.01334 4.79675 R6 4.80953 -0.00174 0.00332 -0.01659 -0.01327 4.79626 R7 2.26499 -0.01338 0.00120 -0.01407 -0.01287 2.25213 R8 2.27204 -0.01609 0.00008 -0.01502 -0.01495 2.25709 R9 2.26502 -0.01340 0.00119 -0.01408 -0.01289 2.25213 R10 2.27194 -0.01598 0.00011 -0.01497 -0.01485 2.25709 R11 4.55966 -0.00360 -0.03081 0.02381 -0.00700 4.55266 R12 4.54993 -0.00022 -0.03428 0.03867 0.00439 4.55432 R13 4.56271 -0.00175 -0.03387 0.03345 -0.00042 4.56229 R14 4.56286 -0.00176 -0.03395 0.03359 -0.00037 4.56249 R15 4.55954 -0.00356 -0.03077 0.02384 -0.00694 4.55260 R16 4.54988 -0.00022 -0.03427 0.03866 0.00439 4.55426 A1 1.56270 -0.00024 0.00061 -0.00685 -0.00654 1.55616 A2 1.57173 -0.00013 0.00196 -0.00367 -0.00135 1.57039 A3 1.56141 -0.00032 -0.01716 0.02159 0.00540 1.56681 A4 1.58732 0.00061 0.01476 -0.01203 0.00149 1.58881 A5 1.56961 0.00010 0.00318 -0.00512 -0.00161 1.56800 A6 1.51959 0.00607 -0.01331 0.02165 0.00815 1.52774 A7 1.55228 -0.00203 -0.02121 0.02112 -0.00029 1.55199 A8 1.56409 -0.00027 -0.00047 -0.00453 -0.00528 1.55881 A9 1.58907 0.00045 0.01343 -0.00993 0.00239 1.59146 A10 1.55940 -0.00019 -0.01592 0.01980 0.00471 1.56411 A11 1.55335 -0.00236 -0.02157 0.02088 -0.00088 1.55247 A12 1.65826 -0.00166 0.05733 -0.06414 -0.00695 1.65132 A13 2.17000 0.00027 0.00918 -0.01179 -0.00263 2.16738 A14 1.97916 0.00189 -0.00181 0.01086 0.00899 1.98815 A15 2.09520 0.00104 -0.00506 0.00931 0.00422 2.09942 A16 1.69929 -0.00142 -0.01027 0.00813 -0.00218 1.69711 A17 1.73045 -0.00123 -0.00107 -0.00608 -0.00715 1.72329 A18 1.69780 -0.00140 0.00843 -0.01122 -0.00283 1.69496 A19 2.09549 0.00100 -0.00521 0.00951 0.00428 2.09976 A20 2.16979 0.00031 0.00927 -0.01180 -0.00256 2.16723 A21 1.97917 0.00189 -0.00183 0.01082 0.00894 1.98811 A22 1.73029 -0.00121 -0.00099 -0.00611 -0.00711 1.72318 A23 1.69777 -0.00139 0.00847 -0.01136 -0.00293 1.69484 A24 1.69939 -0.00145 -0.01031 0.00810 -0.00225 1.69714 A25 3.14926 0.00064 0.00088 0.01805 0.01894 3.16820 A26 3.03607 0.01251 0.08260 0.10226 0.18486 3.22093 A27 3.13984 0.00156 0.00905 0.01410 0.02316 3.16300 A28 3.03550 0.01258 0.08277 0.10346 0.18623 3.22173 A29 3.15456 0.00077 0.01185 -0.01518 -0.00333 3.15124 A30 3.12411 0.00074 -0.00561 0.03520 0.02960 3.15371 A31 3.14324 -0.00117 -0.01478 0.00647 -0.00831 3.13493 A32 3.12441 0.00064 -0.00558 0.03296 0.02738 3.15178 D1 1.01884 0.00036 -0.01703 0.01308 -0.00338 1.01546 D2 -1.03513 0.00034 -0.00768 0.00021 -0.00691 -1.04203 D3 -3.02805 -0.00007 -0.01397 -0.00026 -0.01368 -3.04173 D4 -2.12868 -0.00007 -0.01543 0.00486 -0.01016 -2.13884 D5 2.10054 -0.00008 -0.00608 -0.00801 -0.01369 2.08686 D6 0.10761 -0.00050 -0.01237 -0.00848 -0.02046 0.08716 D7 2.59074 0.00025 -0.01344 0.00883 -0.00482 2.58592 D8 0.53677 0.00024 -0.00409 -0.00404 -0.00834 0.52843 D9 -1.45616 -0.00018 -0.01038 -0.00451 -0.01511 -1.47127 D10 -0.56772 -0.00024 -0.02738 0.02276 -0.00537 -0.57309 D11 -2.62169 -0.00026 -0.01803 0.00989 -0.00889 -2.63058 D12 1.66857 -0.00068 -0.02432 0.00941 -0.01566 1.65291 D13 0.10580 -0.00038 -0.01126 -0.01027 -0.02108 0.08473 D14 -2.13032 0.00003 -0.01438 0.00290 -0.01102 -2.14134 D15 2.09892 0.00002 -0.00503 -0.00987 -0.01444 2.08448 D16 -1.45659 -0.00009 -0.01029 -0.00399 -0.01450 -1.47109 D17 2.59047 0.00032 -0.01341 0.00918 -0.00444 2.58603 D18 0.53652 0.00031 -0.00405 -0.00360 -0.00786 0.52866 D19 -3.02641 -0.00022 -0.01504 0.00174 -0.01280 -3.03921 D20 1.02065 0.00019 -0.01816 0.01490 -0.00274 1.01791 D21 -1.03330 0.00018 -0.00881 0.00213 -0.00617 -1.03946 D22 1.66863 -0.00068 -0.02423 0.00934 -0.01565 1.65298 D23 -0.56750 -0.00027 -0.02735 0.02251 -0.00559 -0.57308 D24 -2.62145 -0.00027 -0.01800 0.00974 -0.00901 -2.63046 Item Value Threshold Converged? Maximum Force 0.016091 0.002500 NO RMS Force 0.004287 0.001667 NO Maximum Displacement 0.371922 0.010000 NO RMS Displacement 0.068677 0.006667 NO Predicted change in Energy=-3.061926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.016836 1.120892 0.155196 2 6 0 -1.540582 -0.850067 0.691058 3 8 0 -1.805437 -1.969413 1.002893 4 6 0 -0.980148 1.621860 2.152262 5 8 0 -0.864854 1.896528 3.308920 6 6 0 -0.468611 3.094853 -0.343968 7 8 0 -0.133994 4.205019 -0.619460 8 6 0 0.977403 0.637889 0.331137 9 8 0 2.126193 0.376280 0.527183 10 15 0 -0.922891 0.422144 -2.283257 11 15 0 -3.461522 1.798788 0.079265 12 17 0 -2.773124 -0.543321 -3.486829 13 17 0 0.678287 -1.320476 -2.739125 14 17 0 -0.161107 1.975992 -3.966675 15 17 0 -5.180044 0.237030 0.740143 16 17 0 -4.545793 2.738273 -1.856102 17 17 0 -4.038032 3.550630 1.630667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108586 0.000000 3 O 3.300070 1.191773 0.000000 4 C 2.059268 2.925684 3.859973 0.000000 5 O 3.251259 3.854036 4.598690 1.194401 0.000000 6 C 2.108610 4.216965 5.408135 2.943219 3.864788 7 O 3.300204 5.408313 6.599194 3.882156 4.614701 8 C 2.059426 2.946830 3.872141 2.848983 3.720924 9 O 3.251377 3.869887 4.602857 3.720445 4.358392 10 P 2.538332 3.293420 4.158992 4.595261 5.783565 11 P 2.538070 3.328774 4.218417 3.238184 4.145228 12 Cl 4.372470 4.366691 4.809133 6.300961 7.468370 13 Cl 4.148592 4.112277 4.537919 5.944192 7.022054 14 Cl 4.295729 5.619968 6.554895 6.183657 7.309983 15 Cl 4.296007 3.798668 4.040471 4.642301 5.288990 16 Cl 4.372045 5.328743 6.151886 5.479706 6.398070 17 Cl 4.148285 5.146480 5.987441 3.652789 3.952423 6 7 8 9 10 6 C 0.000000 7 O 1.191778 0.000000 8 C 2.929743 3.855290 0.000000 9 O 3.857790 4.591566 1.194400 0.000000 10 P 3.333254 4.207223 3.239247 4.146998 0.000000 11 P 3.288834 4.165407 4.595126 5.783314 3.731127 12 Cl 5.331478 6.142764 5.480745 6.400098 2.409163 13 Cl 5.152405 5.973598 3.653926 3.955273 2.410044 14 Cl 3.803999 4.021584 4.643050 5.290140 2.414260 15 Cl 5.616053 6.561714 6.184022 7.310667 5.224803 16 Cl 4.363154 4.810883 6.300898 7.468229 4.321149 17 Cl 4.104593 4.553330 5.943688 7.020815 5.900028 11 12 13 14 15 11 P 0.000000 12 Cl 4.321619 0.000000 13 Cl 5.900097 3.615974 0.000000 14 Cl 5.224344 3.660577 3.616374 0.000000 15 Cl 2.414366 4.926409 6.989362 7.097031 0.000000 16 Cl 2.409133 4.070686 6.674143 4.925551 3.660461 17 Cl 2.410013 6.674518 8.066376 6.988581 3.616237 16 17 16 Cl 0.000000 17 Cl 3.615979 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 0.000248 1.047317 0.000408 2 6 0 -0.045015 1.070161 -2.107569 3 8 0 -0.088103 1.110871 -3.297868 4 6 0 1.424007 2.534431 -0.044195 5 8 0 2.178971 3.459852 -0.058947 6 6 0 0.053188 1.068016 2.108251 7 8 0 0.068423 1.101436 3.299463 8 6 0 -1.423540 2.534584 0.046251 9 8 0 -2.177701 3.460616 0.063467 10 15 0 -1.865014 -0.674252 0.011686 11 15 0 1.866034 -0.673286 -0.012571 12 17 0 -1.730920 -2.822280 -1.070933 13 17 0 -3.893210 0.075896 -1.052273 14 17 0 -2.862234 -1.375457 2.095556 15 17 0 2.864190 -1.372437 -2.096806 16 17 0 1.732516 -2.822340 1.068012 17 17 0 3.893759 0.076641 1.052373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2152029 0.1589629 0.1370218 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.8166926091 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103354. 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) = -617.524478167 A.U. after 18 cycles Convg = 0.7263D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5039. 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 -0.005728438 0.000444110 -0.003961801 2 6 0.001786232 0.000825449 -0.001671059 3 8 -0.000755714 -0.001188615 0.001037678 4 6 0.003877871 -0.000138312 -0.000593733 5 8 -0.001833056 0.000148310 0.000393942 6 6 -0.000058112 -0.001779193 -0.000224982 7 8 0.000385194 0.001571524 0.000134894 8 6 -0.000965502 0.000257440 0.003733236 9 8 0.000566044 -0.000217947 -0.001791123 10 15 -0.000158312 -0.000675303 -0.000446298 11 15 -0.000606539 0.000661536 -0.000261280 12 17 0.002763683 0.001417679 0.001657058 13 17 -0.000350673 0.000210327 -0.000412403 14 17 -0.000840570 -0.001168679 0.000717386 15 17 0.000837198 0.001184892 -0.000805866 16 17 0.001466791 -0.001353616 0.002872980 17 17 -0.000386097 -0.000199602 -0.000378630 ------------------------------------------------------------------- Cartesian Forces: Max 0.005728438 RMS 0.001620600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004545348 RMS 0.001312567 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.23D-03 DEPred=-3.06D-03 R= 7.29D-01 SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.5905D+00 8.3402D-01 Trust test= 7.29D-01 RLast= 2.78D-01 DXMaxT set to 9.46D-01 ITU= 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.02735 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02751 0.02917 0.04077 Eigenvalues --- 0.04094 0.05651 0.05671 0.07666 0.08799 Eigenvalues --- 0.09711 0.09850 0.10779 0.12248 0.13781 Eigenvalues --- 0.13837 0.14149 0.14964 0.15471 0.15471 Eigenvalues --- 0.15647 0.15759 0.17656 0.24966 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25070 0.25554 Eigenvalues --- 0.27477 0.30383 0.30384 0.30384 0.30384 Eigenvalues --- 0.30679 0.61931 0.61931 0.61932 1.36260 RFO step: Lambda=-4.90466228D-04 EMin= 2.29999980D-03 Quartic linear search produced a step of -0.20199. Iteration 1 RMS(Cart)= 0.03300030 RMS(Int)= 0.00038830 Iteration 2 RMS(Cart)= 0.00052533 RMS(Int)= 0.00001983 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98465 -0.00008 0.00256 -0.00346 -0.00091 3.98375 R2 3.89145 -0.00015 -0.00287 0.00213 -0.00074 3.89071 R3 3.98470 -0.00009 0.00248 -0.00339 -0.00091 3.98378 R4 3.89175 -0.00023 -0.00290 0.00179 -0.00112 3.89063 R5 4.79675 -0.00134 0.00270 -0.00777 -0.00507 4.79168 R6 4.79626 -0.00123 0.00268 -0.00706 -0.00438 4.79187 R7 2.25213 0.00156 0.00260 -0.00044 0.00216 2.25428 R8 2.25709 0.00024 0.00302 -0.00290 0.00012 2.25721 R9 2.25213 0.00154 0.00260 -0.00047 0.00214 2.25427 R10 2.25709 0.00030 0.00300 -0.00279 0.00021 2.25729 R11 4.55266 -0.00352 0.00141 -0.01480 -0.01339 4.53927 R12 4.55432 -0.00031 -0.00089 -0.00606 -0.00695 4.54737 R13 4.56229 -0.00152 0.00008 -0.00968 -0.00960 4.55269 R14 4.56249 -0.00158 0.00007 -0.00985 -0.00978 4.55272 R15 4.55260 -0.00350 0.00140 -0.01472 -0.01332 4.53928 R16 4.55426 -0.00030 -0.00089 -0.00604 -0.00692 4.54734 A1 1.55616 0.00037 0.00132 0.00124 0.00256 1.55872 A2 1.57039 -0.00075 0.00027 -0.00417 -0.00391 1.56648 A3 1.56681 -0.00055 -0.00109 -0.00555 -0.00673 1.56008 A4 1.58881 0.00087 -0.00030 0.00809 0.00785 1.59666 A5 1.56800 -0.00023 0.00033 -0.00021 0.00011 1.56811 A6 1.52774 -0.00377 -0.00165 -0.00758 -0.00922 1.51852 A7 1.55199 -0.00023 0.00006 -0.00572 -0.00566 1.54634 A8 1.55881 -0.00017 0.00107 -0.00253 -0.00145 1.55736 A9 1.59146 0.00030 -0.00048 0.00393 0.00345 1.59491 A10 1.56411 -0.00001 -0.00095 -0.00156 -0.00253 1.56157 A11 1.55247 -0.00054 0.00018 -0.00692 -0.00674 1.54573 A12 1.65132 0.00455 0.00140 0.02035 0.02175 1.67307 A13 2.16738 -0.00035 0.00053 -0.00059 -0.00006 2.16732 A14 1.98815 0.00123 -0.00182 0.00635 0.00453 1.99268 A15 2.09942 0.00093 -0.00085 0.00234 0.00149 2.10091 A16 1.69711 -0.00067 0.00044 -0.00445 -0.00401 1.69310 A17 1.72329 -0.00068 0.00144 -0.00550 -0.00406 1.71924 A18 1.69496 -0.00092 0.00057 0.00065 0.00122 1.69618 A19 2.09976 0.00082 -0.00086 0.00201 0.00114 2.10090 A20 2.16723 -0.00029 0.00052 -0.00037 0.00015 2.16739 A21 1.98811 0.00124 -0.00181 0.00630 0.00449 1.99259 A22 1.72318 -0.00063 0.00144 -0.00525 -0.00381 1.71937 A23 1.69484 -0.00087 0.00059 0.00074 0.00133 1.69617 A24 1.69714 -0.00070 0.00045 -0.00462 -0.00416 1.69298 A25 3.16820 -0.00102 -0.00382 -0.02087 -0.02470 3.14350 A26 3.22093 -0.00408 -0.03734 0.00291 -0.03443 3.18650 A27 3.16300 -0.00016 -0.00468 0.00867 0.00399 3.16699 A28 3.22173 -0.00411 -0.03761 0.00267 -0.03494 3.18679 A29 3.15124 0.00111 0.00067 0.03542 0.03610 3.18733 A30 3.15371 -0.00076 -0.00598 -0.01515 -0.02113 3.13258 A31 3.13493 -0.00087 0.00168 -0.03236 -0.03069 3.10425 A32 3.15178 -0.00068 -0.00553 -0.01389 -0.01942 3.13236 D1 1.01546 0.00065 0.00068 -0.01489 -0.01424 1.00122 D2 -1.04203 0.00071 0.00139 -0.01414 -0.01277 -1.05480 D3 -3.04173 0.00023 0.00276 -0.02217 -0.01944 -3.06117 D4 -2.13884 -0.00027 0.00205 -0.02167 -0.01963 -2.15847 D5 2.08686 -0.00022 0.00276 -0.02092 -0.01817 2.06869 D6 0.08716 -0.00069 0.00413 -0.02895 -0.02483 0.06232 D7 2.58592 -0.00009 0.00097 -0.01893 -0.01795 2.56797 D8 0.52843 -0.00003 0.00168 -0.01818 -0.01648 0.51194 D9 -1.47127 -0.00051 0.00305 -0.02621 -0.02315 -1.49442 D10 -0.57309 -0.00016 0.00108 -0.02250 -0.02138 -0.59447 D11 -2.63058 -0.00011 0.00180 -0.02175 -0.01992 -2.65050 D12 1.65291 -0.00058 0.00316 -0.02979 -0.02659 1.62632 D13 0.08473 -0.00016 0.00426 -0.02474 -0.02052 0.06421 D14 -2.14134 0.00025 0.00222 -0.01774 -0.01555 -2.15688 D15 2.08448 0.00031 0.00292 -0.01688 -0.01400 2.07048 D16 -1.47109 -0.00051 0.00293 -0.02572 -0.02279 -1.49387 D17 2.58603 -0.00011 0.00090 -0.01871 -0.01781 2.56822 D18 0.52866 -0.00005 0.00159 -0.01786 -0.01627 0.51239 D19 -3.03921 -0.00028 0.00259 -0.02558 -0.02300 -3.06221 D20 1.01791 0.00012 0.00055 -0.01857 -0.01802 0.99988 D21 -1.03946 0.00018 0.00125 -0.01772 -0.01648 -1.05594 D22 1.65298 -0.00056 0.00316 -0.02929 -0.02610 1.62688 D23 -0.57308 -0.00016 0.00113 -0.02229 -0.02113 -0.59421 D24 -2.63046 -0.00010 0.00182 -0.02144 -0.01958 -2.65003 Item Value Threshold Converged? Maximum Force 0.004545 0.002500 NO RMS Force 0.001313 0.001667 YES Maximum Displacement 0.113085 0.010000 NO RMS Displacement 0.033008 0.006667 NO Predicted change in Energy=-4.026233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.025095 1.120737 0.144339 2 6 0 -1.540967 -0.852588 0.677236 3 8 0 -1.827839 -1.959021 1.018637 4 6 0 -0.977695 1.620979 2.140956 5 8 0 -0.900795 1.888944 3.302431 6 6 0 -0.473793 3.092776 -0.356995 7 8 0 -0.130923 4.207613 -0.607210 8 6 0 0.968305 0.639840 0.328441 9 8 0 2.124531 0.383833 0.484822 10 15 0 -0.907751 0.404894 -2.285334 11 15 0 -3.463613 1.814252 0.092423 12 17 0 -2.728656 -0.603163 -3.484545 13 17 0 0.721359 -1.309446 -2.729897 14 17 0 -0.181635 1.956972 -3.978842 15 17 0 -5.187742 0.252896 0.719924 16 17 0 -4.547780 2.793868 -1.814129 17 17 0 -4.031003 3.539515 1.671048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108107 0.000000 3 O 3.300562 1.192914 0.000000 4 C 2.058876 2.928871 3.846914 0.000000 5 O 3.252559 3.849346 4.569679 1.194464 0.000000 6 C 2.108128 4.215968 5.407999 2.942764 3.875944 7 O 3.300481 5.407741 6.599264 3.867830 4.610230 8 C 2.058835 2.940314 3.879288 2.834566 3.728058 9 O 3.252552 3.873194 4.625489 3.727883 4.399645 10 P 2.535648 3.280099 4.165439 4.590838 5.781485 11 P 2.535751 3.339253 4.215593 3.227015 4.108256 12 Cl 4.363800 4.335117 4.788368 6.297534 7.457527 13 Cl 4.149352 4.115264 4.579505 5.932907 7.017839 14 Cl 4.290843 5.605397 6.558947 6.180496 7.317019 15 Cl 4.290930 3.810891 4.033703 4.649245 5.265350 16 Cl 4.363975 5.342703 6.165436 5.455628 6.348116 17 Cl 4.149314 5.145727 5.959318 3.636520 3.896664 6 7 8 9 10 6 C 0.000000 7 O 1.192908 0.000000 8 C 2.926835 3.848734 0.000000 9 O 3.846857 4.571751 1.194509 0.000000 10 P 3.336393 4.228503 3.225928 4.107182 0.000000 11 P 3.282625 4.162269 4.590953 5.781646 3.764632 12 Cl 5.340968 6.178256 5.454488 6.346925 2.402079 13 Cl 5.141849 5.972448 3.635125 3.894933 2.406366 14 Cl 3.806991 4.054117 4.648644 5.264738 2.409182 15 Cl 5.607672 6.555340 6.180607 7.317223 5.231922 16 Cl 4.337045 4.792072 6.297432 7.457424 4.379388 17 Cl 4.119014 4.565899 5.933278 7.018265 5.935782 11 12 13 14 15 11 P 0.000000 12 Cl 4.379356 0.000000 13 Cl 5.936074 3.601518 0.000000 14 Cl 5.231343 3.644988 3.611751 0.000000 15 Cl 2.409193 4.945453 7.018522 7.074135 0.000000 16 Cl 2.402084 4.199919 6.740893 4.944653 3.645205 17 Cl 2.406349 6.740773 8.091086 7.017359 3.611723 16 17 16 Cl 0.000000 17 Cl 3.601321 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 -0.000229 1.031426 -0.001355 2 6 0 -0.065751 1.052536 -2.108338 3 8 0 -0.077249 1.097091 -3.300365 4 6 0 1.416038 2.524827 -0.055305 5 8 0 2.197756 3.427114 -0.094541 6 6 0 0.060707 1.057562 2.105730 7 8 0 0.094951 1.117900 3.296619 8 6 0 -1.416617 2.524789 0.048761 9 8 0 -2.198188 3.427352 0.085879 10 15 0 -1.882898 -0.667061 0.012984 11 15 0 1.881655 -0.668117 -0.011298 12 17 0 -1.789231 -2.794780 -1.097882 13 17 0 -3.917931 0.108991 -1.010237 14 17 0 -2.851239 -1.394711 2.095531 15 17 0 2.850396 -1.400770 -2.091916 16 17 0 1.786861 -2.793162 1.104591 17 17 0 3.916666 0.109363 1.010842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2171256 0.1576618 0.1366799 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.1548212116 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5040. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103354. 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) = -617.524897243 A.U. after 14 cycles Convg = 0.5629D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5040. 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 -0.001190581 -0.000464323 -0.002894759 2 6 -0.000985363 -0.000277021 0.001364579 3 8 0.000687013 0.000594287 -0.000667507 4 6 0.000330114 -0.000219298 -0.000029248 5 8 -0.000176693 0.000145473 -0.000017139 6 6 0.000374715 0.000965402 0.000860323 7 8 -0.000305733 -0.000899455 -0.000183613 8 6 0.000150524 0.000323586 0.000427290 9 8 -0.000150453 -0.000153296 -0.000210272 10 15 -0.000782112 0.000172850 0.000208903 11 15 0.000372401 -0.000173618 -0.000702047 12 17 0.001244128 0.000769228 0.000919546 13 17 0.000099720 -0.000129627 -0.000354264 14 17 -0.000318106 -0.000526132 0.000190563 15 17 0.000165503 0.000519672 -0.000315705 16 17 0.000850564 -0.000774750 0.001314209 17 17 -0.000365642 0.000127022 0.000089142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894759 RMS 0.000714791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001743365 RMS 0.000530965 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.19D-04 DEPred=-4.03D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.5905D+00 3.9182D-01 Trust test= 1.04D+00 RLast= 1.31D-01 DXMaxT set to 9.46D-01 ITU= 1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00230 0.02673 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02760 0.03690 0.04098 Eigenvalues --- 0.04113 0.05483 0.05620 0.07492 0.09110 Eigenvalues --- 0.09368 0.09582 0.11225 0.12112 0.13261 Eigenvalues --- 0.13707 0.14155 0.14952 0.15471 0.15472 Eigenvalues --- 0.15650 0.15745 0.17844 0.22691 0.25000 Eigenvalues --- 0.25000 0.25000 0.25028 0.25066 0.25310 Eigenvalues --- 0.27229 0.29138 0.30384 0.30384 0.30385 Eigenvalues --- 0.30387 0.61931 0.61931 0.62545 1.35579 RFO step: Lambda=-2.11748779D-04 EMin= 2.20010757D-03 Quartic linear search produced a step of 0.04933. Iteration 1 RMS(Cart)= 0.02785023 RMS(Int)= 0.00030451 Iteration 2 RMS(Cart)= 0.00032422 RMS(Int)= 0.00000936 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98375 -0.00004 -0.00004 -0.00053 -0.00057 3.98318 R2 3.89071 -0.00006 -0.00004 -0.00017 -0.00021 3.89050 R3 3.98378 -0.00008 -0.00004 -0.00074 -0.00079 3.98300 R4 3.89063 -0.00002 -0.00006 -0.00002 -0.00008 3.89056 R5 4.79168 -0.00099 -0.00025 -0.01103 -0.01128 4.78040 R6 4.79187 -0.00108 -0.00022 -0.01143 -0.01164 4.78023 R7 2.25428 -0.00091 0.00011 -0.00055 -0.00044 2.25384 R8 2.25721 0.00000 0.00001 0.00018 0.00018 2.25739 R9 2.25427 -0.00089 0.00011 -0.00052 -0.00042 2.25385 R10 2.25729 -0.00014 0.00001 -0.00004 -0.00003 2.25727 R11 4.53927 -0.00173 -0.00066 -0.01024 -0.01090 4.52837 R12 4.54737 0.00022 -0.00034 -0.00053 -0.00087 4.54650 R13 4.55269 -0.00057 -0.00047 -0.00445 -0.00493 4.54777 R14 4.55272 -0.00054 -0.00048 -0.00440 -0.00488 4.54783 R15 4.53928 -0.00174 -0.00066 -0.01028 -0.01093 4.52835 R16 4.54734 0.00024 -0.00034 -0.00048 -0.00082 4.54652 A1 1.55872 -0.00037 0.00013 -0.00302 -0.00289 1.55583 A2 1.56648 0.00006 -0.00019 -0.00111 -0.00130 1.56518 A3 1.56008 0.00036 -0.00033 0.00328 0.00294 1.56302 A4 1.59666 -0.00002 0.00039 0.00100 0.00139 1.59805 A5 1.56811 -0.00039 0.00001 -0.00395 -0.00394 1.56417 A6 1.51852 -0.00011 -0.00045 0.00038 -0.00008 1.51844 A7 1.54634 0.00005 -0.00028 0.00024 -0.00004 1.54630 A8 1.55736 -0.00006 -0.00007 -0.00120 -0.00127 1.55609 A9 1.59491 0.00040 0.00017 0.00354 0.00371 1.59863 A10 1.56157 -0.00003 -0.00012 0.00078 0.00065 1.56223 A11 1.54573 0.00035 -0.00033 0.00114 0.00080 1.54653 A12 1.67307 -0.00028 0.00107 -0.00176 -0.00068 1.67239 A13 2.16732 -0.00066 0.00000 -0.00611 -0.00611 2.16121 A14 1.99268 0.00086 0.00022 0.00718 0.00739 2.00007 A15 2.10091 0.00070 0.00007 0.00335 0.00340 2.10431 A16 1.69310 -0.00020 -0.00020 -0.00029 -0.00047 1.69263 A17 1.71924 -0.00020 -0.00020 -0.00349 -0.00370 1.71554 A18 1.69618 -0.00072 0.00006 -0.00059 -0.00056 1.69562 A19 2.10090 0.00078 0.00006 0.00349 0.00352 2.10442 A20 2.16739 -0.00070 0.00001 -0.00626 -0.00625 2.16114 A21 1.99259 0.00086 0.00022 0.00727 0.00748 2.00008 A22 1.71937 -0.00024 -0.00019 -0.00371 -0.00391 1.71546 A23 1.69617 -0.00075 0.00007 -0.00060 -0.00057 1.69560 A24 1.69298 -0.00017 -0.00021 -0.00012 -0.00031 1.69267 A25 3.14350 0.00118 -0.00122 0.03819 0.03697 3.18048 A26 3.18650 -0.00047 -0.00170 -0.00745 -0.00915 3.17735 A27 3.16699 -0.00007 0.00020 0.00160 0.00180 3.16879 A28 3.18679 -0.00053 -0.00172 -0.00967 -0.01139 3.17539 A29 3.18733 -0.00071 0.00178 -0.01354 -0.01176 3.17557 A30 3.13258 0.00016 -0.00104 -0.00055 -0.00159 3.13099 A31 3.10425 0.00064 -0.00151 0.01245 0.01093 3.11518 A32 3.13236 0.00021 -0.00096 0.00202 0.00106 3.13342 D1 1.00122 0.00004 -0.00070 -0.01620 -0.01691 0.98432 D2 -1.05480 0.00005 -0.00063 -0.01769 -0.01831 -1.07311 D3 -3.06117 -0.00022 -0.00096 -0.02558 -0.02655 -3.08772 D4 -2.15847 0.00003 -0.00097 -0.01866 -0.01963 -2.17810 D5 2.06869 0.00003 -0.00090 -0.02015 -0.02103 2.04766 D6 0.06232 -0.00024 -0.00123 -0.02804 -0.02927 0.03305 D7 2.56797 0.00009 -0.00089 -0.01740 -0.01829 2.54968 D8 0.51194 0.00009 -0.00081 -0.01889 -0.01969 0.49225 D9 -1.49442 -0.00018 -0.00114 -0.02678 -0.02793 -1.52235 D10 -0.59447 0.00003 -0.00105 -0.01756 -0.01861 -0.61308 D11 -2.65050 0.00003 -0.00098 -0.01904 -0.02001 -2.67051 D12 1.62632 -0.00024 -0.00131 -0.02694 -0.02825 1.59807 D13 0.06421 -0.00060 -0.00101 -0.03061 -0.03163 0.03258 D14 -2.15688 -0.00032 -0.00077 -0.02084 -0.02162 -2.17850 D15 2.07048 -0.00032 -0.00069 -0.02254 -0.02323 2.04725 D16 -1.49387 -0.00023 -0.00112 -0.02757 -0.02870 -1.52258 D17 2.56822 0.00006 -0.00088 -0.01780 -0.01869 2.54953 D18 0.51239 0.00005 -0.00080 -0.01951 -0.02030 0.49209 D19 -3.06221 0.00016 -0.00113 -0.02360 -0.02474 -3.08695 D20 0.99988 0.00044 -0.00089 -0.01384 -0.01473 0.98515 D21 -1.05594 0.00044 -0.00081 -0.01554 -0.01634 -1.07228 D22 1.62688 -0.00024 -0.00129 -0.02726 -0.02855 1.59834 D23 -0.59421 0.00004 -0.00104 -0.01749 -0.01853 -0.61274 D24 -2.65003 0.00004 -0.00097 -0.01919 -0.02015 -2.67018 Item Value Threshold Converged? Maximum Force 0.001743 0.002500 YES RMS Force 0.000531 0.001667 YES Maximum Displacement 0.110438 0.010000 NO RMS Displacement 0.027871 0.006667 NO Predicted change in Energy=-1.086051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.026910 1.120910 0.145284 2 6 0 -1.546995 -0.848044 0.688952 3 8 0 -1.794265 -1.965192 1.025592 4 6 0 -0.979196 1.626248 2.140496 5 8 0 -0.913086 1.898701 3.301691 6 6 0 -0.466597 3.090827 -0.352638 7 8 0 -0.117223 4.201654 -0.610516 8 6 0 0.964740 0.634038 0.332138 9 8 0 2.120595 0.369932 0.477282 10 15 0 -0.912268 0.400725 -2.277001 11 15 0 -3.456971 1.821312 0.089945 12 17 0 -2.728860 -0.633408 -3.448692 13 17 0 0.735639 -1.289335 -2.742278 14 17 0 -0.237511 1.955520 -3.985486 15 17 0 -5.194913 0.257770 0.661483 16 17 0 -4.511387 2.830319 -1.810675 17 17 0 -4.045886 3.520925 1.687729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.107805 0.000000 3 O 3.299667 1.192682 0.000000 4 C 2.058765 2.924294 3.847830 0.000000 5 O 3.252817 3.843547 4.570205 1.194561 0.000000 6 C 2.107712 4.215077 5.406066 2.936573 3.869707 7 O 3.299962 5.406692 6.596918 3.865718 4.608943 8 C 2.058793 2.938146 3.853439 2.834348 3.734146 9 O 3.252842 3.870334 4.591250 3.735413 4.417877 10 P 2.529679 3.280120 4.157236 4.584830 5.776308 11 P 2.529589 3.336507 4.240005 3.222139 4.097885 12 Cl 4.346369 4.308477 4.760918 6.277451 7.434802 13 Cl 4.153779 4.144696 4.588469 5.939930 7.029327 14 Cl 4.287538 5.605809 6.550296 6.179495 7.318646 15 Cl 4.287624 3.811939 4.079037 4.672524 5.291257 16 Cl 4.346197 5.344727 6.198717 5.434879 6.320757 17 Cl 4.153724 5.131267 5.967052 3.633096 3.879552 6 7 8 9 10 6 C 0.000000 7 O 1.192687 0.000000 8 C 2.924628 3.845403 0.000000 9 O 3.845204 4.568723 1.194495 0.000000 10 P 3.337431 4.225675 3.222607 4.096984 0.000000 11 P 3.278702 4.160600 4.584736 5.776312 3.754466 12 Cl 5.345401 6.184959 5.435418 6.319586 2.396309 13 Cl 5.132404 5.951702 3.633715 3.877736 2.405906 14 Cl 3.813002 4.055862 4.672643 5.290656 2.406575 15 Cl 5.604607 6.554017 6.179917 7.318686 5.195785 16 Cl 4.307442 4.757060 6.277202 7.434476 4.367384 17 Cl 4.142389 4.602142 5.939538 7.029895 5.939217 11 12 13 14 15 11 P 0.000000 12 Cl 4.367808 0.000000 13 Cl 5.939326 3.596111 0.000000 14 Cl 5.195389 3.632838 3.608555 0.000000 15 Cl 2.406608 4.875362 7.010747 7.003750 0.000000 16 Cl 2.396298 4.225862 6.735779 4.874535 3.632738 17 Cl 2.405914 6.736161 8.101022 7.009963 3.608549 16 17 16 Cl 0.000000 17 Cl 3.596173 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 -0.000253 1.032228 -0.001549 2 6 0 0.065777 1.066121 2.104950 3 8 0 0.117870 1.138567 3.294289 4 6 0 -1.415927 2.526137 0.049615 5 8 0 -2.205574 3.421631 0.088668 6 6 0 -0.068194 1.059232 -2.107992 7 8 0 -0.098299 1.113996 -3.299040 8 6 0 1.416361 2.525078 -0.058396 9 8 0 2.208329 3.418379 -0.098647 10 15 0 1.876221 -0.664232 -0.013388 11 15 0 -1.878133 -0.662498 0.015602 12 17 0 1.782835 -2.764796 1.136051 13 17 0 3.933894 0.111800 0.962389 14 17 0 2.805980 -1.446325 -2.090762 15 17 0 -2.809119 -1.437029 2.095296 16 17 0 -1.786149 -2.766973 -1.126747 17 17 0 -3.934935 0.111993 -0.963249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2175542 0.1581992 0.1370688 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 965.8713952232 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5040. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103354. 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) = -617.524995640 A.U. after 18 cycles Convg = 0.6377D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5040. 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 -0.001108640 0.000480687 0.000055548 2 6 0.001260457 -0.000779059 0.000040742 3 8 -0.000616155 0.000561888 -0.000057983 4 6 -0.000402384 0.000042193 0.000628461 5 8 0.000187950 -0.000008034 -0.000383962 6 6 0.000714863 0.000257115 -0.000318364 7 8 -0.000317964 -0.000341288 0.000160247 8 6 0.000384538 -0.000302873 -0.000479132 9 8 -0.000199865 0.000085636 0.000231965 10 15 -0.000577796 0.000327915 0.000171607 11 15 0.000111485 -0.000344252 -0.000599211 12 17 0.000331001 0.000239925 0.000384520 13 17 0.000220271 -0.000174922 -0.000236765 14 17 -0.000041211 -0.000143544 -0.000099650 15 17 -0.000067730 0.000144236 -0.000045199 16 17 0.000362651 -0.000215841 0.000360649 17 17 -0.000241472 0.000170217 0.000186527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260457 RMS 0.000408096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001628864 RMS 0.000389146 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.84D-05 DEPred=-1.09D-04 R= 9.06D-01 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.5905D+00 3.6745D-01 Trust test= 9.06D-01 RLast= 1.22D-01 DXMaxT set to 9.46D-01 ITU= 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00165 0.00230 0.02735 0.02750 0.02750 Eigenvalues --- 0.02750 0.02757 0.03227 0.03309 0.04141 Eigenvalues --- 0.05023 0.05520 0.05544 0.07169 0.08387 Eigenvalues --- 0.09573 0.09745 0.10870 0.12439 0.13131 Eigenvalues --- 0.13750 0.14160 0.15006 0.15471 0.15474 Eigenvalues --- 0.15668 0.15730 0.19482 0.20205 0.25000 Eigenvalues --- 0.25000 0.25000 0.25064 0.25068 0.25287 Eigenvalues --- 0.27863 0.29079 0.30384 0.30384 0.30385 Eigenvalues --- 0.30391 0.61931 0.61949 0.62673 1.36184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.58219848D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93006 0.06994 Iteration 1 RMS(Cart)= 0.04769848 RMS(Int)= 0.00077988 Iteration 2 RMS(Cart)= 0.00084020 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98318 0.00004 0.00004 -0.00068 -0.00064 3.98253 R2 3.89050 0.00024 0.00001 0.00218 0.00220 3.89270 R3 3.98300 0.00006 0.00006 -0.00071 -0.00065 3.98235 R4 3.89056 0.00021 0.00001 0.00203 0.00204 3.89259 R5 4.78040 -0.00028 0.00079 -0.01621 -0.01542 4.76498 R6 4.78023 -0.00022 0.00081 -0.01600 -0.01518 4.76505 R7 2.25384 -0.00041 0.00003 -0.00110 -0.00107 2.25277 R8 2.25739 -0.00036 -0.00001 -0.00085 -0.00086 2.25653 R9 2.25385 -0.00045 0.00003 -0.00113 -0.00110 2.25275 R10 2.25727 -0.00018 0.00000 -0.00073 -0.00073 2.25654 R11 4.52837 -0.00054 0.00076 -0.01257 -0.01181 4.51656 R12 4.54650 0.00032 0.00006 0.00244 0.00250 4.54900 R13 4.54777 -0.00003 0.00034 -0.00353 -0.00319 4.54458 R14 4.54783 -0.00005 0.00034 -0.00359 -0.00325 4.54458 R15 4.52835 -0.00054 0.00076 -0.01256 -0.01180 4.51655 R16 4.54652 0.00030 0.00006 0.00243 0.00249 4.54901 A1 1.55583 0.00003 0.00020 -0.00236 -0.00216 1.55368 A2 1.56518 -0.00029 0.00009 -0.00524 -0.00515 1.56002 A3 1.56302 -0.00001 -0.00021 0.00416 0.00398 1.56700 A4 1.59805 0.00019 -0.00010 0.00249 0.00242 1.60047 A5 1.56417 0.00010 0.00028 -0.00350 -0.00323 1.56094 A6 1.51844 0.00082 0.00001 0.00406 0.00406 1.52251 A7 1.54630 0.00043 0.00000 0.00418 0.00419 1.55048 A8 1.55609 -0.00015 0.00009 -0.00320 -0.00311 1.55298 A9 1.59863 -0.00013 -0.00026 0.00122 0.00101 1.59963 A10 1.56223 0.00029 -0.00005 0.00569 0.00566 1.56788 A11 1.54653 0.00023 -0.00006 0.00391 0.00385 1.55038 A12 1.67239 -0.00148 0.00005 -0.01224 -0.01219 1.66019 A13 2.16121 -0.00063 0.00043 -0.01154 -0.01109 2.15012 A14 2.00007 0.00048 -0.00052 0.01137 0.01084 2.01090 A15 2.10431 0.00052 -0.00024 0.00626 0.00597 2.11028 A16 1.69263 0.00003 0.00003 0.00086 0.00094 1.69356 A17 1.71554 0.00001 0.00026 -0.00481 -0.00456 1.71098 A18 1.69562 -0.00050 0.00004 -0.00204 -0.00208 1.69354 A19 2.10442 0.00047 -0.00025 0.00617 0.00587 2.11029 A20 2.16114 -0.00060 0.00044 -0.01149 -0.01104 2.15010 A21 2.00008 0.00047 -0.00052 0.01130 0.01076 2.01084 A22 1.71546 0.00004 0.00027 -0.00471 -0.00445 1.71101 A23 1.69560 -0.00047 0.00004 -0.00196 -0.00200 1.69360 A24 1.69267 0.00001 0.00002 0.00082 0.00088 1.69355 A25 3.18048 -0.00163 -0.00259 -0.02975 -0.03234 3.14814 A26 3.17735 0.00041 0.00064 -0.00578 -0.00514 3.17221 A27 3.16879 -0.00045 -0.00013 -0.01450 -0.01463 3.15416 A28 3.17539 0.00058 0.00080 -0.00145 -0.00065 3.17474 A29 3.17557 0.00008 0.00082 -0.00267 -0.00184 3.17372 A30 3.13099 0.00023 0.00011 0.00495 0.00506 3.13605 A31 3.11518 -0.00012 -0.00076 0.00130 0.00054 3.11572 A32 3.13342 0.00005 -0.00007 0.00112 0.00105 3.13447 D1 0.98432 0.00022 0.00118 -0.02818 -0.02701 0.95730 D2 -1.07311 0.00025 0.00128 -0.03076 -0.02947 -1.10258 D3 -3.08772 0.00013 0.00186 -0.04274 -0.04091 -3.12862 D4 -2.17810 -0.00021 0.00137 -0.03667 -0.03531 -2.21341 D5 2.04766 -0.00018 0.00147 -0.03926 -0.03776 2.00990 D6 0.03305 -0.00030 0.00205 -0.05124 -0.04920 -0.01614 D7 2.54968 -0.00007 0.00128 -0.03355 -0.03228 2.51740 D8 0.49225 -0.00004 0.00138 -0.03613 -0.03473 0.45752 D9 -1.52235 -0.00017 0.00195 -0.04811 -0.04617 -1.56852 D10 -0.61308 0.00003 0.00130 -0.03116 -0.02986 -0.64295 D11 -2.67051 0.00006 0.00140 -0.03375 -0.03232 -2.70283 D12 1.59807 -0.00007 0.00198 -0.04573 -0.04376 1.55431 D13 0.03258 -0.00005 0.00221 -0.05011 -0.04790 -0.01532 D14 -2.17850 0.00003 0.00151 -0.03565 -0.03414 -2.21264 D15 2.04725 0.00007 0.00162 -0.03814 -0.03649 2.01076 D16 -1.52258 -0.00008 0.00201 -0.04780 -0.04580 -1.56838 D17 2.54953 0.00000 0.00131 -0.03335 -0.03205 2.51748 D18 0.49209 0.00004 0.00142 -0.03584 -0.03440 0.45770 D19 -3.08695 -0.00017 0.00173 -0.04412 -0.04242 -3.12937 D20 0.98515 -0.00009 0.00103 -0.02967 -0.02867 0.95649 D21 -1.07228 -0.00005 0.00114 -0.03216 -0.03101 -1.10329 D22 1.59834 -0.00008 0.00200 -0.04600 -0.04401 1.55433 D23 -0.61274 0.00000 0.00130 -0.03155 -0.03026 -0.64300 D24 -2.67018 0.00004 0.00141 -0.03404 -0.03260 -2.70278 Item Value Threshold Converged? Maximum Force 0.001629 0.002500 YES RMS Force 0.000389 0.001667 YES Maximum Displacement 0.194435 0.010000 NO RMS Displacement 0.047704 0.006667 NO Predicted change in Energy=-8.921432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.018958 1.120518 0.150764 2 6 0 -1.537841 -0.844550 0.708147 3 8 0 -1.822054 -1.950279 1.051261 4 6 0 -0.972018 1.635858 2.144634 5 8 0 -0.911077 1.919804 3.302887 6 6 0 -0.443170 3.085105 -0.349095 7 8 0 -0.102029 4.197487 -0.608592 8 6 0 0.971513 0.623417 0.335113 9 8 0 2.125663 0.352549 0.478182 10 15 0 -0.922070 0.399834 -2.263628 11 15 0 -3.440495 1.820072 0.079881 12 17 0 -2.739183 -0.677675 -3.381425 13 17 0 0.757265 -1.247086 -2.775713 14 17 0 -0.340401 1.962245 -3.996840 15 17 0 -5.195382 0.247028 0.558843 16 17 0 -4.443512 2.872017 -1.817413 17 17 0 -4.077341 3.476557 1.706301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.107464 0.000000 3 O 3.299341 1.192116 0.000000 4 C 2.059927 2.921656 3.844269 0.000000 5 O 3.253671 3.842806 4.569162 1.194105 0.000000 6 C 2.107366 4.214054 5.405313 2.932352 3.861844 7 O 3.299260 5.405320 6.596106 3.859932 4.598050 8 C 2.059871 2.931031 3.865333 2.841956 3.745991 9 O 3.253554 3.860983 4.606072 3.744272 4.433626 10 P 2.521519 3.280108 4.161909 4.578539 5.770313 11 P 2.521556 3.333919 4.216453 3.223433 4.098252 12 Cl 4.320767 4.265638 4.702058 6.246009 7.400600 13 Cl 4.162306 4.191280 4.668307 5.959162 7.054214 14 Cl 4.286207 5.607928 6.556406 6.182490 7.322123 15 Cl 4.286260 3.819874 4.055857 4.720210 5.355671 16 Cl 4.320769 5.351097 6.193212 5.410839 6.293034 17 Cl 4.162249 5.110512 5.913201 3.636391 3.872699 6 7 8 9 10 6 C 0.000000 7 O 1.192102 0.000000 8 C 2.920509 3.849291 0.000000 9 O 3.840593 4.574629 1.194110 0.000000 10 P 3.332485 4.223005 3.223212 4.099808 0.000000 11 P 3.281507 4.155894 4.578531 5.770128 3.721770 12 Cl 5.350253 6.197611 5.410615 6.294811 2.390062 13 Cl 5.108562 5.922683 3.636196 3.875458 2.407228 14 Cl 3.818039 4.066123 4.720106 5.357090 2.404889 15 Cl 5.609148 6.550669 6.182420 7.322249 5.123562 16 Cl 4.266626 4.697509 6.245964 7.400779 4.325662 17 Cl 4.193458 4.656347 5.959152 7.053011 5.931466 11 12 13 14 15 11 P 0.000000 12 Cl 4.325646 0.000000 13 Cl 5.931532 3.593921 0.000000 14 Cl 5.123520 3.619677 3.604973 0.000000 15 Cl 2.404890 4.734311 6.984672 6.875104 0.000000 16 Cl 2.390054 4.236884 6.703241 4.734248 3.619733 17 Cl 2.407230 6.703227 8.110159 6.984532 3.605069 16 17 16 Cl 0.000000 17 Cl 3.593898 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 0.000143 1.043962 0.000219 2 6 0 0.061867 1.084004 2.106398 3 8 0 0.083315 1.133358 3.297299 4 6 0 -1.420477 2.534861 0.048791 5 8 0 -2.217030 3.423849 0.081820 6 6 0 -0.059141 1.084799 -2.105918 7 8 0 -0.097290 1.135434 -3.296333 8 6 0 1.419846 2.535682 -0.047542 9 8 0 2.213585 3.427156 -0.081508 10 15 0 1.861561 -0.656926 -0.012415 11 15 0 -1.860128 -0.658240 0.012230 12 17 0 1.755666 -2.721467 1.187108 13 17 0 3.954653 0.106564 0.899064 14 17 0 2.736924 -1.514978 -2.081467 15 17 0 -2.734945 -1.517656 2.080948 16 17 0 -1.752806 -2.722205 -1.188140 17 17 0 -3.953651 0.104250 -0.899102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2173947 0.1596759 0.1379066 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.7715586836 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103062. 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) = -617.525037896 A.U. after 13 cycles Convg = 0.9689D-08 -V/T = 2.2365 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5044. 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 0.002755087 -0.000357544 0.001856534 2 6 -0.001381990 0.000710395 -0.000711319 3 8 0.000394239 -0.000773523 0.000393388 4 6 -0.000711566 0.000156018 -0.000141850 5 8 0.000343172 0.000023075 0.000408762 6 6 -0.001542947 -0.000241967 -0.000491894 7 8 0.000776124 0.000594238 -0.000001911 8 6 -0.000000153 -0.000029562 -0.000551428 9 8 0.000338916 -0.000077653 0.000287290 10 15 0.000040520 0.000271704 -0.000442054 11 15 -0.000356813 -0.000255748 0.000056836 12 17 -0.000540227 -0.000396556 -0.000181761 13 17 0.000131895 -0.000040227 -0.000011901 14 17 0.000162469 0.000132034 -0.000195172 15 17 -0.000223901 -0.000134485 0.000145381 16 17 -0.000150481 0.000376475 -0.000558794 17 17 -0.000034345 0.000043326 0.000139892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002755087 RMS 0.000651002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001294939 RMS 0.000428308 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -4.23D-05 DEPred=-8.92D-05 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.90D-01 DXMaxT set to 9.46D-01 ITU= 0 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00123 0.00230 0.02734 0.02750 0.02750 Eigenvalues --- 0.02753 0.02759 0.03012 0.04206 0.04227 Eigenvalues --- 0.05156 0.05437 0.06270 0.07443 0.09016 Eigenvalues --- 0.09663 0.10439 0.11455 0.12556 0.13485 Eigenvalues --- 0.13861 0.14178 0.14981 0.15471 0.15476 Eigenvalues --- 0.15703 0.15771 0.18962 0.19764 0.25000 Eigenvalues --- 0.25000 0.25000 0.25070 0.25105 0.25397 Eigenvalues --- 0.27518 0.29435 0.30384 0.30384 0.30385 Eigenvalues --- 0.30401 0.61932 0.61950 0.62709 1.44693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.23190877D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65021 0.39692 -0.04713 Iteration 1 RMS(Cart)= 0.01682180 RMS(Int)= 0.00010754 Iteration 2 RMS(Cart)= 0.00011753 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98253 0.00022 0.00020 0.00052 0.00072 3.98325 R2 3.89270 0.00029 -0.00078 0.00258 0.00181 3.89450 R3 3.98235 0.00024 0.00019 0.00063 0.00082 3.98317 R4 3.89259 0.00033 -0.00072 0.00259 0.00188 3.89447 R5 4.76498 0.00080 0.00486 -0.00375 0.00111 4.76609 R6 4.76505 0.00075 0.00476 -0.00372 0.00104 4.76609 R7 2.25277 0.00074 0.00035 -0.00023 0.00013 2.25290 R8 2.25653 0.00042 0.00031 -0.00058 -0.00027 2.25626 R9 2.25275 0.00078 0.00037 -0.00021 0.00016 2.25290 R10 2.25654 0.00038 0.00025 -0.00050 -0.00025 2.25630 R11 4.51656 0.00067 0.00362 -0.00239 0.00122 4.51778 R12 4.54900 0.00012 -0.00091 0.00315 0.00224 4.55124 R13 4.54458 0.00027 0.00088 0.00087 0.00175 4.54633 R14 4.54458 0.00028 0.00091 0.00085 0.00176 4.54634 R15 4.51655 0.00067 0.00361 -0.00239 0.00122 4.51777 R16 4.54901 0.00013 -0.00091 0.00316 0.00225 4.55126 A1 1.55368 0.00020 0.00062 0.00078 0.00140 1.55508 A2 1.56002 0.00050 0.00174 0.00001 0.00176 1.56178 A3 1.56700 -0.00012 -0.00125 0.00123 -0.00004 1.56696 A4 1.60047 -0.00048 -0.00078 -0.00202 -0.00281 1.59766 A5 1.56094 0.00023 0.00095 0.00023 0.00118 1.56211 A6 1.52251 0.00079 -0.00143 0.00394 0.00251 1.52502 A7 1.55048 0.00002 -0.00147 0.00343 0.00197 1.55245 A8 1.55298 0.00042 0.00103 0.00105 0.00208 1.55506 A9 1.59963 -0.00021 -0.00018 -0.00196 -0.00216 1.59747 A10 1.56788 -0.00040 -0.00195 0.00122 -0.00074 1.56714 A11 1.55038 0.00020 -0.00131 0.00348 0.00217 1.55255 A12 1.66019 -0.00100 0.00423 -0.01092 -0.00669 1.65350 A13 2.15012 -0.00031 0.00359 -0.00624 -0.00265 2.14747 A14 2.01090 -0.00007 -0.00344 0.00440 0.00096 2.01186 A15 2.11028 0.00017 -0.00193 0.00375 0.00183 2.11211 A16 1.69356 0.00017 -0.00035 0.00095 0.00059 1.69415 A17 1.71098 0.00019 0.00142 -0.00099 0.00044 1.71141 A18 1.69354 -0.00010 0.00070 -0.00188 -0.00116 1.69238 A19 2.11029 0.00020 -0.00189 0.00368 0.00181 2.11210 A20 2.15010 -0.00033 0.00357 -0.00623 -0.00267 2.14743 A21 2.01084 -0.00004 -0.00341 0.00446 0.00105 2.01189 A22 1.71101 0.00017 0.00137 -0.00101 0.00037 1.71139 A23 1.69360 -0.00013 0.00067 -0.00186 -0.00117 1.69243 A24 1.69355 0.00017 -0.00032 0.00096 0.00062 1.69417 A25 3.14814 0.00129 0.01305 0.00094 0.01400 3.16214 A26 3.17221 0.00075 0.00137 0.00267 0.00404 3.17624 A27 3.15416 0.00128 0.00520 0.01851 0.02371 3.17788 A28 3.17474 0.00053 -0.00031 0.00093 0.00062 3.17537 A29 3.17372 0.00032 0.00009 0.00863 0.00872 3.18245 A30 3.13605 0.00003 -0.00185 0.00367 0.00182 3.13788 A31 3.11572 -0.00028 0.00033 -0.00805 -0.00772 3.10799 A32 3.13447 0.00011 -0.00032 0.00269 0.00237 3.13684 D1 0.95730 -0.00059 0.00865 -0.02303 -0.01437 0.94293 D2 -1.10258 -0.00050 0.00944 -0.02330 -0.01386 -1.11644 D3 -3.12862 -0.00043 0.01306 -0.02763 -0.01457 3.13999 D4 -2.21341 0.00035 0.01142 -0.02186 -0.01044 -2.22385 D5 2.00990 0.00044 0.01222 -0.02213 -0.00993 1.99997 D6 -0.01614 0.00051 0.01583 -0.02647 -0.01064 -0.02678 D7 2.51740 -0.00008 0.01043 -0.02306 -0.01262 2.50478 D8 0.45752 0.00000 0.01122 -0.02333 -0.01211 0.44541 D9 -1.56852 0.00007 0.01483 -0.02766 -0.01282 -1.58134 D10 -0.64295 -0.00010 0.00957 -0.02113 -0.01156 -0.65451 D11 -2.70283 -0.00001 0.01036 -0.02140 -0.01104 -2.71388 D12 1.55431 0.00006 0.01397 -0.02573 -0.01176 1.54255 D13 -0.01532 0.00026 0.01526 -0.02662 -0.01136 -0.02667 D14 -2.21264 0.00012 0.01092 -0.02191 -0.01099 -2.22364 D15 2.01076 0.00020 0.01167 -0.02226 -0.01060 2.00016 D16 -1.56838 0.00005 0.01467 -0.02754 -0.01287 -1.58125 D17 2.51748 -0.00009 0.01033 -0.02284 -0.01251 2.50497 D18 0.45770 -0.00002 0.01107 -0.02318 -0.01212 0.44558 D19 -3.12937 -0.00019 0.01367 -0.02774 -0.01406 3.13975 D20 0.95649 -0.00033 0.00933 -0.02304 -0.01369 0.94279 D21 -1.10329 -0.00025 0.01008 -0.02338 -0.01330 -1.11660 D22 1.55433 0.00006 0.01405 -0.02588 -0.01183 1.54250 D23 -0.64300 -0.00008 0.00971 -0.02118 -0.01147 -0.65447 D24 -2.70278 0.00000 0.01045 -0.02152 -0.01108 -2.71386 Item Value Threshold Converged? Maximum Force 0.001295 0.002500 YES RMS Force 0.000428 0.001667 YES Maximum Displacement 0.063215 0.010000 NO RMS Displacement 0.016826 0.006667 NO Predicted change in Energy=-4.742158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.017205 1.121235 0.154381 2 6 0 -1.542422 -0.842467 0.712086 3 8 0 -1.813529 -1.949169 1.062818 4 6 0 -0.972424 1.640748 2.148206 5 8 0 -0.907672 1.927156 3.305496 6 6 0 -0.442693 3.085166 -0.351332 7 8 0 -0.075075 4.190108 -0.606797 8 6 0 0.973580 0.620843 0.337532 9 8 0 2.126696 0.346446 0.481120 10 15 0 -0.928367 0.401067 -2.261090 11 15 0 -3.439499 1.819219 0.074742 12 17 0 -2.745575 -0.694661 -3.362280 13 17 0 0.763452 -1.230734 -2.785901 14 17 0 -0.373853 1.966470 -4.001773 15 17 0 -5.199430 0.242313 0.526381 16 17 0 -4.426219 2.888211 -1.822385 17 17 0 -4.090857 3.460949 1.712105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.107846 0.000000 3 O 3.299511 1.192184 0.000000 4 C 2.060883 2.924670 3.843570 0.000000 5 O 3.254387 3.847011 4.569035 1.193961 0.000000 6 C 2.107803 4.215040 5.405880 2.935072 3.863882 7 O 3.299240 5.405495 6.595496 3.859341 4.595673 8 C 2.060864 2.934592 3.859920 2.847047 3.748916 9 O 3.254408 3.863844 4.597130 3.749526 4.436568 10 P 2.522108 3.280734 4.165992 4.580462 5.772023 11 P 2.522108 3.330117 4.221471 3.227624 4.106040 12 Cl 4.318755 4.250869 4.692973 6.242088 7.396692 13 Cl 4.165064 4.207579 4.687176 5.966916 7.061872 14 Cl 4.289748 5.610360 6.561629 6.187618 7.326847 15 Cl 4.289742 3.819024 4.068744 4.738514 5.383434 16 Cl 4.318702 5.353297 6.208928 5.408369 6.292771 17 Cl 4.165105 5.100387 5.905690 3.637024 3.876092 6 7 8 9 10 6 C 0.000000 7 O 1.192184 0.000000 8 C 2.924593 3.838110 0.000000 9 O 3.846469 4.561261 1.193980 0.000000 10 P 3.329780 4.221566 3.227776 4.105619 0.000000 11 P 3.281006 4.171925 4.580439 5.772065 3.711206 12 Cl 5.353145 6.211701 5.408445 6.292428 2.390708 13 Cl 5.099892 5.902300 3.637076 3.875481 2.408413 14 Cl 3.818630 4.069361 4.738761 5.382709 2.405816 15 Cl 5.610591 6.567206 6.187487 7.327006 5.102663 16 Cl 4.251032 4.701601 6.242117 7.396446 4.314315 17 Cl 4.208098 4.694197 5.966923 7.062112 5.928785 11 12 13 14 15 11 P 0.000000 12 Cl 4.314424 0.000000 13 Cl 5.928768 3.596228 0.000000 14 Cl 5.102729 3.621551 3.604708 0.000000 15 Cl 2.405820 4.692655 6.978326 6.838353 0.000000 16 Cl 2.390701 4.246506 6.695279 4.692655 3.621509 17 Cl 2.408422 6.695391 8.112229 6.978394 3.604787 16 17 16 Cl 0.000000 17 Cl 3.596264 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 0.000104 1.049135 -0.000928 2 6 0 -0.056289 1.083079 -2.107745 3 8 0 -0.082015 1.145811 -3.298000 4 6 0 1.422757 2.539483 -0.047404 5 8 0 2.216484 3.430903 -0.077544 6 6 0 0.055940 1.086836 2.105798 7 8 0 0.075629 1.159591 3.295598 8 6 0 -1.422868 2.539243 0.042576 9 8 0 -2.217566 3.429852 0.071893 10 15 0 -1.855195 -0.659298 0.011517 11 15 0 1.855947 -0.658725 -0.010329 12 17 0 -1.744261 -2.712962 -1.207353 13 17 0 -3.959213 0.101252 -0.880180 14 17 0 -2.715513 -1.539993 2.078442 15 17 0 2.716454 -1.542909 -2.075690 16 17 0 1.745547 -2.710256 1.212162 17 17 0 3.959743 0.104018 0.880042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2168609 0.1600627 0.1379913 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.5579253897 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103354. 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) = -617.525077468 A.U. after 18 cycles Convg = 0.5959D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5044. 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 0.000414351 0.000000116 0.000755345 2 6 0.000225368 0.000511982 0.000010389 3 8 -0.000213809 -0.000570774 0.000065728 4 6 -0.000199619 -0.000088319 -0.000702442 5 8 0.000138069 0.000125603 0.000701625 6 6 0.000472615 -0.000663081 0.000279410 7 8 -0.000173820 0.000653809 -0.000258071 8 6 -0.000624543 0.000181013 -0.000338987 9 8 0.000646820 -0.000145574 0.000225104 10 15 0.000374347 0.000123364 -0.000602145 11 15 -0.000639779 -0.000126236 0.000320486 12 17 -0.000393277 -0.000300748 -0.000120032 13 17 -0.000014116 0.000049862 0.000026425 14 17 0.000061508 0.000000113 -0.000008167 15 17 -0.000005073 0.000005095 0.000063892 16 17 -0.000099289 0.000299066 -0.000404344 17 17 0.000030248 -0.000055291 -0.000014216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755345 RMS 0.000353592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000843194 RMS 0.000251021 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.96D-05 DEPred=-4.74D-05 R= 8.34D-01 SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.5905D+00 2.0441D-01 Trust test= 8.34D-01 RLast= 6.81D-02 DXMaxT set to 9.46D-01 ITU= 1 0 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00104 0.00230 0.02733 0.02750 0.02750 Eigenvalues --- 0.02751 0.02947 0.04042 0.04214 0.05027 Eigenvalues --- 0.05132 0.05428 0.06942 0.07520 0.09201 Eigenvalues --- 0.09708 0.10939 0.11888 0.12639 0.13844 Eigenvalues --- 0.13940 0.14243 0.15295 0.15472 0.15476 Eigenvalues --- 0.15595 0.15777 0.17536 0.19941 0.25000 Eigenvalues --- 0.25000 0.25001 0.25075 0.25102 0.25498 Eigenvalues --- 0.27808 0.29497 0.30384 0.30384 0.30385 Eigenvalues --- 0.30446 0.61931 0.61950 0.62836 1.46480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-9.20714649D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80553 0.12001 0.03257 0.04190 Iteration 1 RMS(Cart)= 0.01130198 RMS(Int)= 0.00004791 Iteration 2 RMS(Cart)= 0.00005326 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98325 0.00007 -0.00007 0.00052 0.00045 3.98370 R2 3.89450 0.00001 -0.00051 0.00107 0.00056 3.89507 R3 3.98317 0.00007 -0.00008 0.00053 0.00045 3.98362 R4 3.89447 0.00000 -0.00051 0.00108 0.00057 3.89504 R5 4.76609 0.00071 0.00140 0.00262 0.00403 4.77012 R6 4.76609 0.00072 0.00142 0.00262 0.00404 4.77013 R7 2.25290 0.00060 0.00007 0.00021 0.00028 2.25318 R8 2.25626 0.00072 0.00011 0.00012 0.00023 2.25649 R9 2.25290 0.00061 0.00007 0.00023 0.00030 2.25321 R10 2.25630 0.00069 0.00010 0.00008 0.00018 2.25648 R11 4.51778 0.00049 0.00110 0.00070 0.00179 4.51958 R12 4.55124 -0.00005 -0.00059 0.00153 0.00094 4.55219 R13 4.54633 0.00002 0.00010 0.00082 0.00093 4.54726 R14 4.54634 0.00001 0.00010 0.00081 0.00091 4.54725 R15 4.51777 0.00050 0.00110 0.00071 0.00180 4.51957 R16 4.55126 -0.00006 -0.00059 0.00153 0.00094 4.55220 A1 1.55508 0.00001 0.00001 0.00052 0.00053 1.55561 A2 1.56178 0.00004 0.00010 0.00065 0.00075 1.56253 A3 1.56696 -0.00002 -0.00041 0.00015 -0.00027 1.56669 A4 1.59766 0.00002 0.00031 -0.00085 -0.00055 1.59712 A5 1.56211 0.00002 0.00018 0.00023 0.00040 1.56252 A6 1.52502 0.00006 -0.00079 0.00110 0.00031 1.52533 A7 1.55245 0.00003 -0.00069 0.00125 0.00055 1.55300 A8 1.55506 -0.00009 -0.00012 0.00027 0.00015 1.55521 A9 1.59747 -0.00002 0.00019 -0.00078 -0.00060 1.59687 A10 1.56714 0.00004 -0.00030 0.00003 -0.00027 1.56687 A11 1.55255 -0.00001 -0.00074 0.00124 0.00050 1.55305 A12 1.65350 -0.00008 0.00224 -0.00360 -0.00136 1.65214 A13 2.14747 -0.00025 0.00160 -0.00279 -0.00120 2.14627 A14 2.01186 -0.00004 -0.00130 0.00119 -0.00011 2.01175 A15 2.11211 0.00009 -0.00094 0.00216 0.00123 2.11334 A16 1.69415 0.00012 -0.00016 0.00001 -0.00016 1.69399 A17 1.71141 0.00017 0.00041 0.00040 0.00081 1.71222 A18 1.69238 -0.00004 0.00040 -0.00109 -0.00067 1.69171 A19 2.11210 0.00009 -0.00094 0.00213 0.00120 2.11331 A20 2.14743 -0.00024 0.00160 -0.00275 -0.00115 2.14627 A21 2.01189 -0.00005 -0.00132 0.00120 -0.00011 2.01177 A22 1.71139 0.00017 0.00042 0.00039 0.00081 1.71220 A23 1.69243 -0.00004 0.00040 -0.00112 -0.00071 1.69172 A24 1.69417 0.00012 -0.00017 0.00003 -0.00015 1.69403 A25 3.16214 -0.00016 -0.00186 0.00512 0.00326 3.16539 A26 3.17624 0.00024 -0.00002 0.00301 0.00299 3.17923 A27 3.17788 -0.00084 -0.00360 -0.00989 -0.01349 3.16439 A28 3.17537 0.00032 0.00040 0.00299 0.00339 3.17876 A29 3.18245 -0.00020 -0.00107 -0.00073 -0.00179 3.18065 A30 3.13788 -0.00003 -0.00066 -0.00036 -0.00103 3.13685 A31 3.10799 0.00021 0.00100 0.00164 0.00264 3.11064 A32 3.13684 0.00005 -0.00058 0.00235 0.00176 3.13860 D1 0.94293 -0.00007 0.00552 -0.01692 -0.01140 0.93153 D2 -1.11644 0.00001 0.00566 -0.01565 -0.01000 -1.12644 D3 3.13999 0.00003 0.00699 -0.01695 -0.00995 3.13004 D4 -2.22385 -0.00012 0.00548 -0.01596 -0.01048 -2.23433 D5 1.99997 -0.00004 0.00562 -0.01470 -0.00908 1.99089 D6 -0.02678 -0.00002 0.00696 -0.01599 -0.00903 -0.03581 D7 2.50478 -0.00004 0.00562 -0.01628 -0.01065 2.49412 D8 0.44541 0.00005 0.00577 -0.01501 -0.00925 0.43616 D9 -1.58134 0.00007 0.00710 -0.01631 -0.00920 -1.59055 D10 -0.65451 -0.00009 0.00525 -0.01609 -0.01084 -0.66534 D11 -2.71388 -0.00001 0.00539 -0.01482 -0.00943 -2.72331 D12 1.54255 0.00002 0.00673 -0.01612 -0.00939 1.53317 D13 -0.02667 0.00005 0.00710 -0.01594 -0.00883 -0.03551 D14 -2.22364 -0.00006 0.00559 -0.01589 -0.01031 -2.23394 D15 2.00016 0.00002 0.00575 -0.01471 -0.00896 1.99120 D16 -1.58125 0.00003 0.00712 -0.01651 -0.00939 -1.59064 D17 2.50497 -0.00008 0.00560 -0.01647 -0.01086 2.49411 D18 0.44558 0.00000 0.00577 -0.01528 -0.00952 0.43606 D19 3.13975 0.00001 0.00693 -0.01673 -0.00980 3.12996 D20 0.94279 -0.00010 0.00542 -0.01669 -0.01127 0.93152 D21 -1.11660 -0.00002 0.00558 -0.01550 -0.00993 -1.12652 D22 1.54250 0.00003 0.00677 -0.01596 -0.00918 1.53331 D23 -0.65447 -0.00008 0.00526 -0.01591 -0.01065 -0.66512 D24 -2.71386 0.00000 0.00543 -0.01473 -0.00931 -2.72316 Item Value Threshold Converged? Maximum Force 0.000843 0.002500 YES RMS Force 0.000251 0.001667 YES Maximum Displacement 0.041568 0.010000 NO RMS Displacement 0.011305 0.006667 NO Predicted change in Energy=-1.344706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.015476 1.120837 0.155818 2 6 0 -1.544804 -0.841796 0.714299 3 8 0 -1.814618 -1.949307 1.063981 4 6 0 -0.970360 1.642345 2.149422 5 8 0 -0.902262 1.927978 3.306835 6 6 0 -0.438626 3.083630 -0.352644 7 8 0 -0.085119 4.192387 -0.612216 8 6 0 0.974954 0.617883 0.339195 9 8 0 2.127193 0.341729 0.487200 10 15 0 -0.928904 0.398541 -2.261326 11 15 0 -3.438875 1.822393 0.073575 12 17 0 -2.742621 -0.714440 -3.352990 13 17 0 0.773720 -1.221494 -2.789924 14 17 0 -0.391618 1.964578 -4.007510 15 17 0 -5.204118 0.245469 0.506609 16 17 0 -4.415507 2.910208 -1.819272 17 17 0 -4.094051 3.451959 1.722255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108084 0.000000 3 O 3.299875 1.192333 0.000000 4 C 2.061180 2.925837 3.845896 0.000000 5 O 3.254721 3.847824 4.571229 1.194081 0.000000 6 C 2.108043 4.215562 5.406536 2.936048 3.865524 7 O 3.299979 5.406785 6.597061 3.861736 4.599373 8 C 2.061165 2.936076 3.859726 2.847927 3.747957 9 O 3.254718 3.864695 4.595584 3.748255 4.432169 10 P 2.524240 3.282090 4.165878 4.582953 5.774453 11 P 2.524244 3.331056 4.224315 3.230345 4.110904 12 Cl 4.320070 4.241913 4.679286 6.242746 7.397470 13 Cl 4.167149 4.218922 4.699126 5.969969 7.063892 14 Cl 4.293530 5.612581 6.562275 6.192462 7.332240 15 Cl 4.293489 3.823070 4.076324 4.751295 5.401673 16 Cl 4.320074 5.360732 6.220342 5.406204 6.291632 17 Cl 4.167191 5.094210 5.899392 3.635192 3.875684 6 7 8 9 10 6 C 0.000000 7 O 1.192345 0.000000 8 C 2.925194 3.847859 0.000000 9 O 3.847959 4.574998 1.194077 0.000000 10 P 3.330636 4.221943 3.230402 4.110639 0.000000 11 P 3.282358 4.163516 4.582934 5.774475 3.712016 12 Cl 5.360578 6.217002 5.406262 6.291076 2.391658 13 Cl 5.093546 5.898316 3.635270 3.874932 2.408913 14 Cl 3.822634 4.072481 4.751311 5.401895 2.406306 15 Cl 5.612787 6.560037 6.192548 7.331968 5.095325 16 Cl 4.242246 4.674744 6.242660 7.397555 4.319755 17 Cl 4.219360 4.697821 5.969896 7.064189 5.933838 11 12 13 14 15 11 P 0.000000 12 Cl 4.319911 0.000000 13 Cl 5.933871 3.597054 0.000000 14 Cl 5.095218 3.623914 3.604384 0.000000 15 Cl 2.406302 4.677274 6.982382 6.818560 0.000000 16 Cl 2.391656 4.276553 6.703820 4.676996 3.623873 17 Cl 2.408919 6.703980 8.117643 6.982158 3.604389 16 17 16 Cl 0.000000 17 Cl 3.597116 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000002 1.051362 -0.000752 2 6 0 0.057149 1.087384 2.106249 3 8 0 0.087219 1.152662 3.296414 4 6 0 -1.423231 2.541634 0.043689 5 8 0 -2.214570 3.435347 0.073488 6 6 0 -0.056543 1.084333 -2.107779 7 8 0 -0.087178 1.142040 -3.298333 8 6 0 1.423227 2.541532 -0.047776 9 8 0 2.215026 3.434836 -0.077533 10 15 0 1.855917 -0.659554 -0.011474 11 15 0 -1.856023 -0.659434 0.012368 12 17 0 1.751014 -2.701494 1.229294 13 17 0 3.966756 0.107852 0.859336 14 17 0 2.703618 -1.560098 -2.075628 15 17 0 -2.703924 -1.556767 2.077833 16 17 0 -1.751050 -2.703321 -1.225181 17 17 0 -3.966762 0.106724 -0.859795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2166512 0.1599973 0.1378980 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.2507592455 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103354. 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) = -617.525093003 A.U. after 18 cycles Convg = 0.6944D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5044. 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 0.000473518 0.000072097 0.000385894 2 6 0.000269384 0.000289776 0.000039620 3 8 -0.000218200 -0.000264238 0.000009598 4 6 0.000033314 -0.000215814 -0.000608567 5 8 0.000015838 0.000131690 0.000455677 6 6 -0.000221229 -0.000192211 0.000126204 7 8 0.000141855 0.000209764 -0.000123897 8 6 -0.000654298 0.000049420 0.000006645 9 8 0.000476403 -0.000063879 0.000047201 10 15 0.000418666 0.000100878 -0.000469503 11 15 -0.000493273 -0.000109108 0.000390332 12 17 -0.000279406 -0.000166020 -0.000050137 13 17 -0.000078175 0.000096517 0.000048697 14 17 -0.000001275 -0.000079657 0.000097156 15 17 0.000088501 0.000075717 0.000005963 16 17 -0.000029972 0.000165271 -0.000281424 17 17 0.000058350 -0.000100205 -0.000079456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654298 RMS 0.000251987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000480339 RMS 0.000152399 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.55D-05 DEPred=-1.34D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 5.13D-02 DXNew= 1.5905D+00 1.5391D-01 Trust test= 1.16D+00 RLast= 5.13D-02 DXMaxT set to 9.46D-01 ITU= 1 1 0 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00093 0.00230 0.02749 0.02750 0.02750 Eigenvalues --- 0.02840 0.03275 0.04083 0.04212 0.05089 Eigenvalues --- 0.05430 0.05934 0.06725 0.07473 0.09094 Eigenvalues --- 0.09769 0.09986 0.11283 0.12751 0.13899 Eigenvalues --- 0.13945 0.14240 0.15205 0.15472 0.15479 Eigenvalues --- 0.15683 0.15936 0.16467 0.20038 0.24993 Eigenvalues --- 0.25000 0.25000 0.25003 0.25091 0.25168 Eigenvalues --- 0.28541 0.29351 0.30384 0.30384 0.30386 Eigenvalues --- 0.30483 0.61934 0.61957 0.63106 1.41509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.72431516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13912 -0.08036 -0.06195 -0.07388 0.07707 Iteration 1 RMS(Cart)= 0.01060991 RMS(Int)= 0.00004101 Iteration 2 RMS(Cart)= 0.00004605 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98370 -0.00002 0.00015 -0.00015 0.00000 3.98370 R2 3.89507 -0.00017 0.00019 -0.00092 -0.00073 3.89434 R3 3.98362 -0.00001 0.00017 -0.00005 0.00013 3.98375 R4 3.89504 -0.00016 0.00019 -0.00086 -0.00067 3.89437 R5 4.77012 0.00037 0.00154 0.00314 0.00468 4.77481 R6 4.77013 0.00037 0.00157 0.00303 0.00460 4.77473 R7 2.25318 0.00030 0.00008 0.00022 0.00030 2.25348 R8 2.25649 0.00047 0.00000 0.00053 0.00054 2.25702 R9 2.25321 0.00026 0.00009 0.00017 0.00026 2.25347 R10 2.25648 0.00048 0.00002 0.00049 0.00051 2.25699 R11 4.51958 0.00031 0.00120 0.00068 0.00188 4.52145 R12 4.55219 -0.00013 0.00032 -0.00016 0.00016 4.55235 R13 4.54726 -0.00012 0.00062 -0.00055 0.00007 4.54733 R14 4.54725 -0.00011 0.00062 -0.00052 0.00010 4.54735 R15 4.51957 0.00031 0.00120 0.00067 0.00187 4.52145 R16 4.55220 -0.00014 0.00032 -0.00018 0.00014 4.55234 A1 1.55561 -0.00002 0.00039 -0.00017 0.00021 1.55582 A2 1.56253 0.00000 0.00032 0.00039 0.00071 1.56324 A3 1.56669 0.00001 -0.00028 0.00024 -0.00004 1.56665 A4 1.59712 -0.00005 -0.00036 -0.00080 -0.00116 1.59596 A5 1.56252 0.00003 0.00044 0.00003 0.00047 1.56299 A6 1.52533 -0.00015 0.00018 -0.00048 -0.00030 1.52503 A7 1.55300 0.00006 0.00018 0.00043 0.00062 1.55362 A8 1.55521 0.00006 0.00025 0.00079 0.00104 1.55625 A9 1.59687 -0.00002 -0.00050 -0.00002 -0.00052 1.59636 A10 1.56687 -0.00001 -0.00015 -0.00039 -0.00054 1.56633 A11 1.55305 0.00005 0.00012 0.00054 0.00067 1.55371 A12 1.65214 0.00004 -0.00049 -0.00050 -0.00099 1.65115 A13 2.14627 -0.00026 0.00018 -0.00226 -0.00208 2.14419 A14 2.01175 -0.00002 -0.00056 0.00051 -0.00005 2.01170 A15 2.11334 0.00006 0.00000 0.00130 0.00130 2.11464 A16 1.69399 0.00014 0.00005 0.00016 0.00020 1.69419 A17 1.71222 0.00015 0.00044 0.00073 0.00117 1.71339 A18 1.69171 -0.00001 -0.00011 -0.00026 -0.00036 1.69136 A19 2.11331 0.00007 -0.00002 0.00137 0.00136 2.11467 A20 2.14627 -0.00026 0.00020 -0.00230 -0.00210 2.14417 A21 2.01177 -0.00003 -0.00057 0.00049 -0.00008 2.01170 A22 1.71220 0.00015 0.00045 0.00072 0.00117 1.71337 A23 1.69172 -0.00001 -0.00012 -0.00027 -0.00037 1.69135 A24 1.69403 0.00014 0.00004 0.00015 0.00018 1.69421 A25 3.16539 -0.00033 -0.00147 -0.00401 -0.00548 3.15991 A26 3.17923 -0.00004 0.00137 -0.00051 0.00086 3.18010 A27 3.16439 0.00016 -0.00058 0.00416 0.00359 3.16797 A28 3.17876 0.00000 0.00139 0.00038 0.00177 3.18053 A29 3.18065 -0.00014 0.00118 -0.00709 -0.00591 3.17474 A30 3.13685 0.00002 0.00007 0.00046 0.00053 3.13738 A31 3.11064 0.00012 -0.00093 0.00647 0.00554 3.11618 A32 3.13860 -0.00009 0.00030 -0.00236 -0.00206 3.13654 D1 0.93153 -0.00006 -0.00104 -0.00975 -0.01079 0.92074 D2 -1.12644 -0.00002 -0.00070 -0.00850 -0.00921 -1.13564 D3 3.13004 -0.00003 -0.00006 -0.00966 -0.00972 3.12032 D4 -2.23433 0.00001 -0.00045 -0.00856 -0.00901 -2.24334 D5 1.99089 0.00005 -0.00010 -0.00732 -0.00743 1.98347 D6 -0.03581 0.00004 0.00053 -0.00847 -0.00794 -0.04375 D7 2.49412 -0.00006 -0.00071 -0.00937 -0.01008 2.48405 D8 0.43616 -0.00002 -0.00037 -0.00812 -0.00849 0.42766 D9 -1.59055 -0.00003 0.00027 -0.00928 -0.00901 -1.59956 D10 -0.66534 -0.00001 -0.00066 -0.00897 -0.00962 -0.67497 D11 -2.72331 0.00003 -0.00032 -0.00772 -0.00804 -2.73135 D12 1.53317 0.00002 0.00032 -0.00887 -0.00855 1.52462 D13 -0.03551 0.00000 0.00069 -0.00933 -0.00864 -0.04414 D14 -2.23394 -0.00003 -0.00030 -0.00946 -0.00976 -2.24371 D15 1.99120 0.00001 0.00004 -0.00815 -0.00812 1.98308 D16 -1.59064 0.00001 0.00030 -0.00918 -0.00888 -1.59953 D17 2.49411 -0.00002 -0.00070 -0.00931 -0.01001 2.48410 D18 0.43606 0.00003 -0.00036 -0.00800 -0.00837 0.42770 D19 3.12996 -0.00002 -0.00015 -0.00922 -0.00936 3.12059 D20 0.93152 -0.00005 -0.00115 -0.00935 -0.01049 0.92103 D21 -1.12652 0.00000 -0.00080 -0.00804 -0.00884 -1.13537 D22 1.53331 0.00001 0.00037 -0.00917 -0.00880 1.52452 D23 -0.66512 -0.00002 -0.00063 -0.00930 -0.00993 -0.67505 D24 -2.72316 0.00002 -0.00029 -0.00799 -0.00828 -2.73144 Item Value Threshold Converged? Maximum Force 0.000480 0.002500 YES RMS Force 0.000152 0.001667 YES Maximum Displacement 0.035499 0.010000 NO RMS Displacement 0.010611 0.006667 NO Predicted change in Energy=-6.534435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.013833 1.120976 0.157460 2 6 0 -1.546067 -0.840621 0.716824 3 8 0 -1.824302 -1.947603 1.062098 4 6 0 -0.968036 1.643674 2.150338 5 8 0 -0.898405 1.930268 3.307716 6 6 0 -0.437606 3.083384 -0.353466 7 8 0 -0.080583 4.189700 -0.619199 8 6 0 0.975875 0.616844 0.341456 9 8 0 2.128521 0.342269 0.491385 10 15 0 -0.928895 0.396806 -2.261769 11 15 0 -3.439423 1.823558 0.073800 12 17 0 -2.739787 -0.733225 -3.342729 13 17 0 0.784021 -1.211276 -2.793994 14 17 0 -0.409333 1.963359 -4.012897 15 17 0 -5.207915 0.245477 0.489299 16 17 0 -4.406351 2.928121 -1.815579 17 17 0 -4.098974 3.441190 1.732565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108085 0.000000 3 O 3.300213 1.192492 0.000000 4 C 2.060794 2.925885 3.848991 0.000000 5 O 3.254595 3.848378 4.575802 1.194365 0.000000 6 C 2.108110 4.215687 5.407178 2.936520 3.866040 7 O 3.300186 5.407100 6.598015 3.865250 4.603752 8 C 2.060811 2.936886 3.864803 2.846968 3.746559 9 O 3.254578 3.866866 4.603698 3.746258 4.428967 10 P 2.526718 3.283921 4.164864 4.585073 5.776815 11 P 2.526680 3.331085 4.219835 3.232974 4.114167 12 Cl 4.320683 4.232785 4.659970 6.241998 7.396843 13 Cl 4.169264 4.229957 4.713276 5.972174 7.066167 14 Cl 4.297314 5.614688 6.561504 6.196758 7.337006 15 Cl 4.297318 3.826291 4.072657 4.763463 5.417921 16 Cl 4.320629 5.366348 6.222594 5.403730 6.288842 17 Cl 4.169226 5.087531 5.887508 3.634332 3.873968 6 7 8 9 10 6 C 0.000000 7 O 1.192483 0.000000 8 C 2.926545 3.847631 0.000000 9 O 3.848700 4.573430 1.194347 0.000000 10 P 3.331770 4.219445 3.233163 4.114684 0.000000 11 P 3.283386 4.166616 4.585047 5.776729 3.713927 12 Cl 5.366772 6.222875 5.403892 6.289479 2.392650 13 Cl 5.088483 5.886240 3.634540 3.874906 2.408998 14 Cl 3.827100 4.072083 4.763643 5.418228 2.406343 15 Cl 5.614251 6.563170 6.196695 7.337075 5.089331 16 Cl 4.232353 4.662100 6.242047 7.396841 4.324273 17 Cl 4.229086 4.715775 5.972120 7.065801 5.939056 11 12 13 14 15 11 P 0.000000 12 Cl 4.324269 0.000000 13 Cl 5.939019 3.598175 0.000000 14 Cl 5.089409 3.626528 3.603904 0.000000 15 Cl 2.406355 4.661969 6.986089 6.800535 0.000000 16 Cl 2.392647 4.302915 6.710578 4.662094 3.626506 17 Cl 2.408992 6.710569 8.122735 6.986256 3.603893 16 17 16 Cl 0.000000 17 Cl 3.598200 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 0.000041 1.053590 -0.000236 2 6 0 -0.054892 1.085776 -2.107359 3 8 0 -0.082236 1.140675 -3.298273 4 6 0 1.422880 2.543677 -0.045437 5 8 0 2.213573 3.438341 -0.075238 6 6 0 0.056009 1.086833 2.106869 7 8 0 0.079856 1.143840 3.297750 8 6 0 -1.422682 2.543838 0.044038 9 8 0 -2.212877 3.438910 0.074043 10 15 0 -1.856899 -0.659869 0.011516 11 15 0 1.856959 -0.659841 -0.011227 12 17 0 -1.754350 -2.693651 -1.244665 13 17 0 -3.972543 0.111069 -0.844624 14 17 0 -2.694906 -1.573631 2.073862 15 17 0 2.694868 -1.574703 -2.073138 16 17 0 1.754454 -2.692980 1.245992 17 17 0 3.972651 0.111543 0.844375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2164851 0.1599377 0.1378265 Standard basis: LANL2MB (5D, 7F) There are 85 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. 85 basis functions, 265 primitive gaussians, 86 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 966.0213486802 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= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8103354. 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) = -617.525098901 A.U. after 18 cycles Convg = 0.6679D-08 -V/T = 2.2366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 6558 LenC2= 683 LenP2D= 5044. 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 0.000005320 0.000032928 0.000296668 2 6 -0.000014044 -0.000032165 -0.000178949 3 8 0.000009096 0.000045627 0.000065580 4 6 0.000135123 -0.000071185 -0.000070384 5 8 -0.000051563 -0.000006564 -0.000088766 6 6 0.000107717 -0.000128738 -0.000187926 7 8 -0.000058006 0.000031905 0.000072754 8 6 -0.000114783 0.000152026 0.000114394 9 8 -0.000046340 -0.000036349 -0.000056430 10 15 0.000380919 0.000091470 -0.000196973 11 15 -0.000241976 -0.000089243 0.000355087 12 17 -0.000157997 -0.000045958 -0.000008516 13 17 -0.000106933 0.000107902 0.000050514 14 17 -0.000042266 -0.000114958 0.000127602 15 17 0.000139769 0.000120007 -0.000034219 16 17 -0.000000269 0.000047968 -0.000159500 17 17 0.000056234 -0.000104671 -0.000100936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380919 RMS 0.000129326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204774 RMS 0.000087554 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 13 14 DE= -5.90D-06 DEPred=-6.53D-06 R= 9.03D-01 SS= 1.41D+00 RLast= 4.66D-02 DXNew= 1.5905D+00 1.3992D-01 Trust test= 9.03D-01 RLast= 4.66D-02 DXMaxT set to 9.46D-01 ITU= 1 1 1 0 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00095 0.00230 0.02748 0.02750 0.02752 Eigenvalues --- 0.02864 0.03849 0.04216 0.04318 0.04956 Eigenvalues --- 0.05433 0.05816 0.06501 0.07700 0.08638 Eigenvalues --- 0.09345 0.09846 0.12025 0.12377 0.13901 Eigenvalues --- 0.13969 0.14260 0.14703 0.15474 0.15479 Eigenvalues --- 0.15726 0.15852 0.16585 0.20024 0.24671 Eigenvalues --- 0.25000 0.25000 0.25001 0.25102 0.25131 Eigenvalues --- 0.28427 0.29332 0.30384 0.30384 0.30387 Eigenvalues --- 0.30470 0.61939 0.61963 0.63262 1.42947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.36073501D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88746 0.22759 -0.10974 -0.01166 0.00634 Iteration 1 RMS(Cart)= 0.00175075 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.98370 -0.00004 0.00006 -0.00027 -0.00021 3.98349 R2 3.89434 -0.00017 0.00014 -0.00116 -0.00101 3.89332 R3 3.98375 -0.00005 0.00005 -0.00027 -0.00022 3.98353 R4 3.89437 -0.00018 0.00014 -0.00116 -0.00103 3.89334 R5 4.77481 0.00002 0.00004 0.00105 0.00109 4.77590 R6 4.77473 0.00004 0.00005 0.00111 0.00116 4.77589 R7 2.25348 -0.00003 0.00001 0.00009 0.00010 2.25358 R8 2.25702 -0.00009 -0.00003 0.00012 0.00009 2.25711 R9 2.25347 0.00000 0.00001 0.00011 0.00012 2.25359 R10 2.25699 -0.00004 -0.00003 0.00017 0.00014 2.25712 R11 4.52145 0.00014 0.00008 0.00046 0.00053 4.52199 R12 4.55235 -0.00016 0.00009 -0.00074 -0.00066 4.55169 R13 4.54733 -0.00018 0.00013 -0.00087 -0.00074 4.54659 R14 4.54735 -0.00019 0.00012 -0.00088 -0.00076 4.54659 R15 4.52145 0.00015 0.00008 0.00046 0.00054 4.52199 R16 4.55234 -0.00016 0.00009 -0.00074 -0.00065 4.55169 A1 1.55582 0.00005 0.00006 0.00042 0.00048 1.55630 A2 1.56324 0.00002 0.00005 0.00042 0.00046 1.56370 A3 1.56665 -0.00003 -0.00005 -0.00021 -0.00026 1.56639 A4 1.59596 -0.00001 0.00004 -0.00054 -0.00051 1.59545 A5 1.56299 0.00007 0.00002 0.00063 0.00065 1.56364 A6 1.52503 -0.00018 0.00006 -0.00037 -0.00031 1.52472 A7 1.55362 0.00008 -0.00002 0.00046 0.00044 1.55406 A8 1.55625 -0.00004 -0.00007 0.00018 0.00011 1.55635 A9 1.59636 -0.00009 -0.00003 -0.00081 -0.00084 1.59552 A10 1.56633 0.00004 -0.00001 0.00002 0.00001 1.56634 A11 1.55371 0.00003 -0.00003 0.00037 0.00034 1.55405 A12 1.65115 0.00007 0.00000 -0.00046 -0.00047 1.65068 A13 2.14419 -0.00020 0.00015 -0.00165 -0.00150 2.14269 A14 2.01170 0.00000 -0.00007 0.00022 0.00015 2.01184 A15 2.11464 0.00006 -0.00003 0.00052 0.00048 2.11513 A16 1.69419 0.00012 -0.00004 0.00056 0.00052 1.69470 A17 1.71339 0.00008 -0.00001 0.00051 0.00050 1.71390 A18 1.69136 -0.00001 -0.00003 0.00020 0.00017 1.69153 A19 2.11467 0.00005 -0.00004 0.00050 0.00046 2.11513 A20 2.14417 -0.00020 0.00016 -0.00164 -0.00148 2.14269 A21 2.01170 0.00000 -0.00007 0.00022 0.00015 2.01185 A22 1.71337 0.00009 -0.00001 0.00053 0.00052 1.71390 A23 1.69135 0.00000 -0.00003 0.00020 0.00016 1.69151 A24 1.69421 0.00011 -0.00004 0.00054 0.00050 1.69470 A25 3.15991 0.00000 0.00127 -0.00096 0.00031 3.16022 A26 3.18010 -0.00011 0.00030 -0.00054 -0.00024 3.17985 A27 3.16797 -0.00014 -0.00174 -0.00079 -0.00253 3.16544 A28 3.18053 -0.00014 0.00020 -0.00124 -0.00104 3.17949 A29 3.17474 0.00013 0.00052 0.00152 0.00204 3.17678 A30 3.13738 0.00000 -0.00020 0.00068 0.00048 3.13786 A31 3.11618 -0.00013 -0.00036 -0.00189 -0.00225 3.11392 A32 3.13654 0.00005 0.00044 0.00096 0.00140 3.13794 D1 0.92074 0.00001 0.00000 -0.00121 -0.00121 0.91953 D2 -1.13564 0.00001 0.00000 -0.00080 -0.00080 -1.13645 D3 3.12032 -0.00003 0.00013 -0.00171 -0.00158 3.11874 D4 -2.24334 -0.00001 -0.00002 -0.00059 -0.00061 -2.24395 D5 1.98347 0.00000 -0.00002 -0.00018 -0.00021 1.98326 D6 -0.04375 -0.00004 0.00011 -0.00109 -0.00098 -0.04473 D7 2.48405 0.00003 0.00005 -0.00079 -0.00074 2.48330 D8 0.42766 0.00004 0.00005 -0.00038 -0.00034 0.42733 D9 -1.59956 0.00000 0.00018 -0.00129 -0.00111 -1.60067 D10 -0.67497 0.00002 -0.00004 -0.00065 -0.00068 -0.67565 D11 -2.73135 0.00003 -0.00003 -0.00024 -0.00028 -2.73162 D12 1.52462 -0.00001 0.00010 -0.00115 -0.00105 1.52357 D13 -0.04414 0.00003 0.00020 -0.00081 -0.00061 -0.04476 D14 -2.24371 0.00007 0.00007 -0.00034 -0.00027 -2.24398 D15 1.98308 0.00007 0.00006 0.00008 0.00014 1.98322 D16 -1.59953 -0.00002 0.00014 -0.00125 -0.00111 -1.60064 D17 2.48410 0.00001 0.00001 -0.00078 -0.00077 2.48333 D18 0.42770 0.00002 0.00000 -0.00036 -0.00036 0.42734 D19 3.12059 -0.00009 0.00012 -0.00188 -0.00176 3.11883 D20 0.92103 -0.00006 -0.00001 -0.00142 -0.00142 0.91961 D21 -1.13537 -0.00005 -0.00002 -0.00099 -0.00101 -1.13638 D22 1.52452 0.00000 0.00015 -0.00108 -0.00092 1.52359 D23 -0.67505 0.00003 0.00002 -0.00061 -0.00058 -0.67563 D24 -2.73144 0.00004 0.00001 -0.00018 -0.00017 -2.73161 Item Value Threshold Converged? Maximum Force 0.000205 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.006937 0.010000 YES RMS Displacement 0.001751 0.006667 YES Predicted change in Energy=-1.918071D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1081 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0608 -DE/DX = -0.0002 ! ! R3 R(1,6) 2.1081 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0608 -DE/DX = -0.0002 ! ! R5 R(1,10) 2.5267 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5267 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1925 -DE/DX = 0.0 ! ! R8 R(4,5) 1.1944 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.1925 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1943 -DE/DX = 0.0 ! ! R11 R(10,12) 2.3927 -DE/DX = 0.0001 ! ! R12 R(10,13) 2.409 -DE/DX = -0.0002 ! ! R13 R(10,14) 2.4063 -DE/DX = -0.0002 ! ! R14 R(11,15) 2.4064 -DE/DX = -0.0002 ! ! R15 R(11,16) 2.3926 -DE/DX = 0.0001 ! ! R16 R(11,17) 2.409 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 89.1421 -DE/DX = 0.0 ! ! A2 A(2,1,8) 89.567 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.7623 -DE/DX = 0.0 ! ! A4 A(2,1,11) 91.4415 -DE/DX = 0.0 ! ! A5 A(4,1,6) 89.5526 -DE/DX = 0.0001 ! ! A6 A(4,1,8) 87.3778 -DE/DX = -0.0002 ! ! A7 A(4,1,11) 89.0159 -DE/DX = 0.0001 ! ! A8 A(6,1,8) 89.1664 -DE/DX = 0.0 ! ! A9 A(6,1,10) 91.4644 -DE/DX = -0.0001 ! ! A10 A(6,1,11) 89.7439 -DE/DX = 0.0 ! ! A11 A(8,1,10) 89.0212 -DE/DX = 0.0 ! ! A12 A(10,1,11) 94.6037 -DE/DX = 0.0001 ! ! A13 A(1,10,12) 122.8529 -DE/DX = -0.0002 ! ! A14 A(1,10,13) 115.2617 -DE/DX = 0.0 ! ! A15 A(1,10,14) 121.1601 -DE/DX = 0.0001 ! ! A16 A(12,10,13) 97.0698 -DE/DX = 0.0001 ! ! A17 A(12,10,14) 98.1702 -DE/DX = 0.0001 ! ! A18 A(13,10,14) 96.9076 -DE/DX = 0.0 ! ! A19 A(1,11,15) 121.1614 -DE/DX = 0.0 ! ! A20 A(1,11,16) 122.852 -DE/DX = -0.0002 ! ! A21 A(1,11,17) 115.2618 -DE/DX = 0.0 ! ! A22 A(15,11,16) 98.1691 -DE/DX = 0.0001 ! ! A23 A(15,11,17) 96.9071 -DE/DX = 0.0 ! ! A24 A(16,11,17) 97.0709 -DE/DX = 0.0001 ! ! A25 L(1,2,3,11,-1) 181.0497 -DE/DX = 0.0 ! ! A26 L(1,4,5,11,-1) 182.206 -DE/DX = -0.0001 ! ! A27 L(1,6,7,11,-1) 181.5115 -DE/DX = -0.0001 ! ! A28 L(1,8,9,10,-1) 182.2311 -DE/DX = -0.0001 ! ! A29 L(1,2,3,11,-2) 181.8991 -DE/DX = 0.0001 ! ! A30 L(1,4,5,11,-2) 179.7587 -DE/DX = 0.0 ! ! A31 L(1,6,7,11,-2) 178.5437 -DE/DX = -0.0001 ! ! A32 L(1,8,9,10,-2) 179.7104 -DE/DX = 0.0001 ! ! D1 D(2,1,10,12) 52.7544 -DE/DX = 0.0 ! ! D2 D(2,1,10,13) -65.0676 -DE/DX = 0.0 ! ! D3 D(2,1,10,14) 178.7812 -DE/DX = 0.0 ! ! D4 D(6,1,10,12) -128.5336 -DE/DX = 0.0 ! ! D5 D(6,1,10,13) 113.6444 -DE/DX = 0.0 ! ! D6 D(6,1,10,14) -2.5068 -DE/DX = 0.0 ! ! D7 D(8,1,10,12) 142.3254 -DE/DX = 0.0 ! ! D8 D(8,1,10,13) 24.5034 -DE/DX = 0.0 ! ! D9 D(8,1,10,14) -91.6478 -DE/DX = 0.0 ! ! D10 D(11,1,10,12) -38.6727 -DE/DX = 0.0 ! ! D11 D(11,1,10,13) -156.4947 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) 87.3542 -DE/DX = 0.0 ! ! D13 D(2,1,11,15) -2.5292 -DE/DX = 0.0 ! ! D14 D(2,1,11,16) -128.5548 -DE/DX = 0.0001 ! ! D15 D(2,1,11,17) 113.6222 -DE/DX = 0.0001 ! ! D16 D(4,1,11,15) -91.6462 -DE/DX = 0.0 ! ! D17 D(4,1,11,16) 142.3282 -DE/DX = 0.0 ! ! D18 D(4,1,11,17) 24.5053 -DE/DX = 0.0 ! ! D19 D(6,1,11,15) 178.7969 -DE/DX = -0.0001 ! ! D20 D(6,1,11,16) 52.7713 -DE/DX = -0.0001 ! ! D21 D(6,1,11,17) -65.0516 -DE/DX = -0.0001 ! ! D22 D(10,1,11,15) 87.3484 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) -38.6773 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) -156.5002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -1.013833 1.120976 0.157460 2 6 0 -1.546067 -0.840621 0.716824 3 8 0 -1.824302 -1.947603 1.062098 4 6 0 -0.968036 1.643674 2.150338 5 8 0 -0.898405 1.930268 3.307716 6 6 0 -0.437606 3.083384 -0.353466 7 8 0 -0.080583 4.189700 -0.619199 8 6 0 0.975875 0.616844 0.341456 9 8 0 2.128521 0.342269 0.491385 10 15 0 -0.928895 0.396806 -2.261769 11 15 0 -3.439423 1.823558 0.073800 12 17 0 -2.739787 -0.733225 -3.342729 13 17 0 0.784021 -1.211276 -2.793994 14 17 0 -0.409333 1.963359 -4.012897 15 17 0 -5.207915 0.245477 0.489299 16 17 0 -4.406351 2.928121 -1.815579 17 17 0 -4.098974 3.441190 1.732565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108085 0.000000 3 O 3.300213 1.192492 0.000000 4 C 2.060794 2.925885 3.848991 0.000000 5 O 3.254595 3.848378 4.575802 1.194365 0.000000 6 C 2.108110 4.215687 5.407178 2.936520 3.866040 7 O 3.300186 5.407100 6.598015 3.865250 4.603752 8 C 2.060811 2.936886 3.864803 2.846968 3.746559 9 O 3.254578 3.866866 4.603698 3.746258 4.428967 10 P 2.526718 3.283921 4.164864 4.585073 5.776815 11 P 2.526680 3.331085 4.219835 3.232974 4.114167 12 Cl 4.320683 4.232785 4.659970 6.241998 7.396843 13 Cl 4.169264 4.229957 4.713276 5.972174 7.066167 14 Cl 4.297314 5.614688 6.561504 6.196758 7.337006 15 Cl 4.297318 3.826291 4.072657 4.763463 5.417921 16 Cl 4.320629 5.366348 6.222594 5.403730 6.288842 17 Cl 4.169226 5.087531 5.887508 3.634332 3.873968 6 7 8 9 10 6 C 0.000000 7 O 1.192483 0.000000 8 C 2.926545 3.847631 0.000000 9 O 3.848700 4.573430 1.194347 0.000000 10 P 3.331770 4.219445 3.233163 4.114684 0.000000 11 P 3.283386 4.166616 4.585047 5.776729 3.713927 12 Cl 5.366772 6.222875 5.403892 6.289479 2.392650 13 Cl 5.088483 5.886240 3.634540 3.874906 2.408998 14 Cl 3.827100 4.072083 4.763643 5.418228 2.406343 15 Cl 5.614251 6.563170 6.196695 7.337075 5.089331 16 Cl 4.232353 4.662100 6.242047 7.396841 4.324273 17 Cl 4.229086 4.715775 5.972120 7.065801 5.939056 11 12 13 14 15 11 P 0.000000 12 Cl 4.324269 0.000000 13 Cl 5.939019 3.598175 0.000000 14 Cl 5.089409 3.626528 3.603904 0.000000 15 Cl 2.406355 4.661969 6.986089 6.800535 0.000000 16 Cl 2.392647 4.302915 6.710578 4.662094 3.626506 17 Cl 2.408992 6.710569 8.122735 6.986256 3.603893 16 17 16 Cl 0.000000 17 Cl 3.598200 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 0.000041 1.053590 -0.000236 2 6 0 -0.054892 1.085776 -2.107359 3 8 0 -0.082236 1.140675 -3.298273 4 6 0 1.422880 2.543677 -0.045437 5 8 0 2.213573 3.438341 -0.075238 6 6 0 0.056009 1.086833 2.106869 7 8 0 0.079856 1.143840 3.297750 8 6 0 -1.422682 2.543838 0.044038 9 8 0 -2.212877 3.438910 0.074043 10 15 0 -1.856899 -0.659869 0.011516 11 15 0 1.856959 -0.659841 -0.011227 12 17 0 -1.754350 -2.693651 -1.244665 13 17 0 -3.972543 0.111069 -0.844624 14 17 0 -2.694906 -1.573631 2.073862 15 17 0 2.694868 -1.574703 -2.073138 16 17 0 1.754454 -2.692980 1.245992 17 17 0 3.972651 0.111543 0.844375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2164851 0.1599377 0.1378265 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15423 -19.15421 -19.14939 -19.14936 -10.20182 Alpha occ. eigenvalues -- -10.20149 -10.19128 -10.19121 -2.49127 -1.52353 Alpha occ. eigenvalues -- -1.52288 -1.51628 -1.17168 -1.17143 -1.16619 Alpha occ. eigenvalues -- -1.16610 -0.83723 -0.83576 -0.80155 -0.80111 Alpha occ. eigenvalues -- -0.79973 -0.79954 -0.66198 -0.65382 -0.59354 Alpha occ. eigenvalues -- -0.57782 -0.57769 -0.56457 -0.47680 -0.47307 Alpha occ. eigenvalues -- -0.47025 -0.46901 -0.46428 -0.45778 -0.45356 Alpha occ. eigenvalues -- -0.45191 -0.45129 -0.44975 -0.44787 -0.42232 Alpha occ. eigenvalues -- -0.42173 -0.41311 -0.41309 -0.39935 -0.39886 Alpha occ. eigenvalues -- -0.39822 -0.33571 -0.33482 -0.33324 -0.33307 Alpha occ. eigenvalues -- -0.32475 -0.32326 -0.32194 -0.32056 -0.31926 Alpha occ. eigenvalues -- -0.31792 -0.31697 -0.31582 -0.26589 -0.26044 Alpha occ. eigenvalues -- -0.25975 Alpha virt. eigenvalues -- -0.16275 -0.16173 -0.13389 -0.13319 -0.12608 Alpha virt. eigenvalues -- -0.12037 -0.04741 -0.04610 -0.03419 -0.02572 Alpha virt. eigenvalues -- -0.02091 -0.00708 0.01518 0.01920 0.03862 Alpha virt. eigenvalues -- 0.05218 0.11533 0.16409 0.22028 0.33472 Alpha virt. eigenvalues -- 0.51996 0.53019 0.54907 0.56614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.035167 0.265208 -0.010720 0.282042 -0.011255 0.265216 2 C 0.265208 4.980348 0.516267 -0.000506 -0.000092 -0.000453 3 O -0.010720 0.516267 7.526327 -0.000086 0.000000 0.000000 4 C 0.282042 -0.000506 -0.000086 4.964274 0.514806 -0.000492 5 O -0.011255 -0.000092 0.000000 0.514806 7.530196 -0.000083 6 C 0.265216 -0.000453 0.000000 -0.000492 -0.000083 4.980336 7 O -0.010725 0.000000 0.000000 -0.000079 0.000000 0.516270 8 C 0.282079 -0.000489 -0.000080 -0.000129 -0.000137 -0.000497 9 O -0.011262 -0.000083 0.000000 -0.000138 0.000000 -0.000092 10 P 0.086652 0.001367 -0.000614 -0.001596 0.000005 0.000915 11 P 0.086562 0.000904 -0.000536 0.001437 -0.000709 0.001348 12 Cl -0.014880 -0.000333 0.000012 0.000000 0.000000 0.000006 13 Cl -0.017690 -0.000310 0.000008 0.000001 0.000000 0.000006 14 Cl -0.015618 0.000006 0.000000 0.000001 0.000000 -0.001133 15 Cl -0.015604 -0.001134 0.000046 -0.000022 0.000000 0.000006 16 Cl -0.014875 0.000006 0.000000 0.000008 0.000000 -0.000334 17 Cl -0.017685 0.000006 0.000000 -0.001701 0.000005 -0.000311 7 8 9 10 11 12 1 Mo -0.010725 0.282079 -0.011262 0.086652 0.086562 -0.014880 2 C 0.000000 -0.000489 -0.000083 0.001367 0.000904 -0.000333 3 O 0.000000 -0.000080 0.000000 -0.000614 -0.000536 0.000012 4 C -0.000079 -0.000129 -0.000138 -0.001596 0.001437 0.000000 5 O 0.000000 -0.000137 0.000000 0.000005 -0.000709 0.000000 6 C 0.516270 -0.000497 -0.000092 0.000915 0.001348 0.000006 7 O 7.526336 -0.000087 0.000000 -0.000538 -0.000607 0.000000 8 C -0.000087 4.964234 0.514813 0.001436 -0.001596 0.000008 9 O 0.000000 0.514813 7.530213 -0.000707 0.000005 0.000000 10 P -0.000538 0.001436 -0.000707 4.181152 0.002929 0.157597 11 P -0.000607 -0.001596 0.000005 0.002929 4.181214 -0.002127 12 Cl 0.000000 0.000008 0.000000 0.157597 -0.002127 7.076348 13 Cl 0.000000 -0.001700 0.000005 0.152030 0.000060 -0.015815 14 Cl 0.000047 -0.000022 0.000000 0.151084 -0.000127 -0.015340 15 Cl 0.000000 0.000001 0.000000 -0.000127 0.151106 0.000002 16 Cl 0.000012 0.000000 0.000000 -0.002127 0.157591 0.000067 17 Cl 0.000008 0.000001 0.000000 0.000060 0.152022 0.000000 13 14 15 16 17 1 Mo -0.017690 -0.015618 -0.015604 -0.014875 -0.017685 2 C -0.000310 0.000006 -0.001134 0.000006 0.000006 3 O 0.000008 0.000000 0.000046 0.000000 0.000000 4 C 0.000001 0.000001 -0.000022 0.000008 -0.001701 5 O 0.000000 0.000000 0.000000 0.000000 0.000005 6 C 0.000006 -0.001133 0.000006 -0.000334 -0.000311 7 O 0.000000 0.000047 0.000000 0.000012 0.000008 8 C -0.001700 -0.000022 0.000001 0.000000 0.000001 9 O 0.000005 0.000000 0.000000 0.000000 0.000000 10 P 0.152030 0.151084 -0.000127 -0.002127 0.000060 11 P 0.000060 -0.000127 0.151106 0.157591 0.152022 12 Cl -0.015815 -0.015340 0.000002 0.000067 0.000000 13 Cl 7.118040 -0.015759 0.000000 0.000000 0.000000 14 Cl -0.015759 7.099732 0.000000 0.000002 0.000000 15 Cl 0.000000 0.000000 7.099685 -0.015340 -0.015760 16 Cl 0.000000 0.000002 -0.015340 7.076343 -0.015815 17 Cl 0.000000 0.000000 -0.015760 -0.015815 7.118054 Mulliken atomic charges: 1 1 Mo -0.162611 2 C 0.239288 3 O -0.030624 4 C 0.242180 5 O -0.032736 6 C 0.239291 7 O -0.030636 8 C 0.242166 9 O -0.032754 10 P 0.270482 11 P 0.270525 12 Cl -0.185545 13 Cl -0.218875 14 Cl -0.202871 15 Cl -0.202858 16 Cl -0.185538 17 Cl -0.218883 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.162611 2 C 0.239288 3 O -0.030624 4 C 0.242180 5 O -0.032736 6 C 0.239291 7 O -0.030636 8 C 0.242166 9 O -0.032754 10 P 0.270482 11 P 0.270525 12 Cl -0.185545 13 Cl -0.218875 14 Cl -0.202871 15 Cl -0.202858 16 Cl -0.185538 17 Cl -0.218883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4953.3417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0027 Y= 8.6333 Z= -0.0026 Tot= 8.6333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.2980 YY= -160.8153 ZZ= -161.8251 XY= 0.0026 XZ= -0.0927 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6519 YY= 9.8308 ZZ= 8.8210 XY= 0.0026 XZ= -0.0927 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0108 YYY= 96.5506 ZZZ= -0.0244 XYY= 0.0025 XXY= 45.5815 XXZ= -0.0124 XZZ= 0.0271 YZZ= 34.0463 YYZ= -0.0146 XYZ= -4.0897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5322.0743 YYYY= -2980.6748 ZZZZ= -2010.5980 XXXY= -0.0216 XXXZ= -16.1184 YYYX= 0.0115 YYYZ= 0.0023 ZZZX= 8.2543 ZZZY= -0.0175 XXYY= -1365.5159 XXZZ= -1196.8188 YYZZ= -825.7531 XXYZ= 0.0062 YYXZ= 1.4132 ZZXY= 0.0246 N-N= 9.660213486802D+02 E-N=-3.317423789538D+03 KE= 4.993838383467D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\LANL2MB\C4Cl6Mo1O4P2\SCAN-USER-1\04-De c-2010\0\\# opt=loose b3lyp/lanl2mb geom=connectivity\\Cis Mo complex LanL2MB opt. (1st opt,)\\0,1\Mo,-1.0138326835,1.1209758328,0.157460076 7\C,-1.5460673547,-0.8406207925,0.7168237383\O,-1.8243015794,-1.947602 7702,1.0620975381\C,-0.9680361888,1.6436743845,2.1503378129\O,-0.89840 54543,1.9302677241,3.3077155546\C,-0.4376058194,3.0833839263,-0.353465 7456\O,-0.0805825883,4.1897002534,-0.6191992265\C,0.9758751899,0.61684 41481,0.3414556867\O,2.1285213894,0.3422687614,0.4913848196\P,-0.92889 48607,0.3968055867,-2.2617686434\P,-3.4394230521,1.8235581216,0.073800 0296\Cl,-2.7397868629,-0.7332252114,-3.3427290295\Cl,0.7840208906,-1.2 112761294,-2.7939943536\Cl,-0.409332908,1.9633591256,-4.0128969872\Cl, -5.2079149588,0.2454768301,0.4892990652\Cl,-4.4063506117,2.9281206938, -1.8155786086\Cl,-4.0989742905,3.4411903288,1.7325647698\\Version=EM64 L-G09RevB.01\State=1-A\HF=-617.5250989\RMSD=6.679e-09\RMSF=1.293e-04\D ipole=2.3191921,0.0215409,2.4814768\Quadrupole=-2.3543318,3.4050866,-1 .0507548,5.4064011,8.9879172,-5.0237039\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 13 minutes 42.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 4 06:53:51 2010.