Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3499159.cx1/Gau-18978.inp -scrdir=/tmp/pbs.3499159.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 18979. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 8-Feb-2010 ****************************************** %chk=/work/csy07/Mod2/Mo/cisopt1.chk ------------------------------------------- # 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; 1/14=-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; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Mo(CO)4(L)2 cis opt 1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.01645 -0.13158 0. C 2.07645 -0.13158 0. C 0.01645 1.92842 0. C 0.01645 -0.13158 2.06 C 0.01645 -0.13158 -2.06 P 0.01645 -2.47158 0. H -1.25634 -2.92158 0.00247 H 0.65071 -2.92158 -1.1035 H 0.65498 -2.92158 1.10103 P -2.32355 -0.13158 0. H -2.77355 -1.40437 -0.00247 H -2.77355 0.50268 1.1035 H -2.77355 0.50695 -1.10103 O 0.01645 -0.13158 3.1754 O 0.01645 -0.13158 -3.1754 O 3.19185 -0.13158 0. O 0.01645 3.04382 0. 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(1,3) 2.06 estimate D2E/DX2 ! ! R3 R(1,4) 2.06 estimate D2E/DX2 ! ! R4 R(1,5) 2.06 estimate D2E/DX2 ! ! R5 R(1,6) 2.34 estimate D2E/DX2 ! ! R6 R(1,10) 2.34 estimate D2E/DX2 ! ! R7 R(2,16) 1.1154 estimate D2E/DX2 ! ! R8 R(3,17) 1.1154 estimate D2E/DX2 ! ! R9 R(4,14) 1.1154 estimate D2E/DX2 ! ! R10 R(5,15) 1.1154 estimate D2E/DX2 ! ! R11 R(6,7) 1.35 estimate D2E/DX2 ! ! R12 R(6,8) 1.35 estimate D2E/DX2 ! ! R13 R(6,9) 1.35 estimate D2E/DX2 ! ! R14 R(10,11) 1.35 estimate D2E/DX2 ! ! R15 R(10,12) 1.35 estimate D2E/DX2 ! ! R16 R(10,13) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,10) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,10) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 L(1,2,16,6,-1) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,17,10,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,14,6,-1) 180.0 estimate D2E/DX2 ! ! A28 L(1,5,15,6,-1) 180.0 estimate D2E/DX2 ! ! A29 L(1,2,16,6,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,3,17,10,-2) 180.0 estimate D2E/DX2 ! ! A31 L(1,4,14,6,-2) 180.0 estimate D2E/DX2 ! ! A32 L(1,5,15,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,7) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,6,8) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,6,9) 59.8889 estimate D2E/DX2 ! ! D4 D(4,1,6,7) 89.8889 estimate D2E/DX2 ! ! D5 D(4,1,6,8) -150.1111 estimate D2E/DX2 ! ! D6 D(4,1,6,9) -30.1111 estimate D2E/DX2 ! ! D7 D(5,1,6,7) -90.1111 estimate D2E/DX2 ! ! D8 D(5,1,6,8) 29.8889 estimate D2E/DX2 ! ! D9 D(5,1,6,9) 149.8889 estimate D2E/DX2 ! ! D10 D(10,1,6,7) -0.1111 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 119.8889 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -120.1111 estimate D2E/DX2 ! ! D13 D(3,1,10,11) 179.8889 estimate D2E/DX2 ! ! D14 D(3,1,10,12) -60.1111 estimate D2E/DX2 ! ! D15 D(3,1,10,13) 59.8889 estimate D2E/DX2 ! ! D16 D(4,1,10,11) -90.1111 estimate D2E/DX2 ! ! D17 D(4,1,10,12) 29.8889 estimate D2E/DX2 ! ! D18 D(4,1,10,13) 149.8889 estimate D2E/DX2 ! ! D19 D(5,1,10,11) 89.8889 estimate D2E/DX2 ! ! D20 D(5,1,10,12) -150.1111 estimate D2E/DX2 ! ! D21 D(5,1,10,13) -30.1111 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -0.1111 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 119.8889 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -120.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.016447 -0.131579 0.000000 2 6 0 2.076447 -0.131579 0.000000 3 6 0 0.016447 1.928421 0.000000 4 6 0 0.016447 -0.131579 2.060000 5 6 0 0.016447 -0.131579 -2.060000 6 15 0 0.016447 -2.471579 0.000000 7 1 0 -1.256343 -2.921579 0.002468 8 1 0 0.650705 -2.921579 -1.103502 9 1 0 0.654980 -2.921579 1.101034 10 15 0 -2.323553 -0.131579 0.000000 11 1 0 -2.773552 -1.404369 -0.002468 12 1 0 -2.773552 0.502679 1.103502 13 1 0 -2.773553 0.506953 -1.101034 14 8 0 0.016447 -0.131579 3.175400 15 8 0 0.016447 -0.131579 -3.175400 16 8 0 3.191847 -0.131579 0.000000 17 8 0 0.016447 3.043821 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060000 0.000000 3 C 2.060000 2.913280 0.000000 4 C 2.060000 2.913280 2.913280 0.000000 5 C 2.060000 2.913280 2.913280 4.120000 0.000000 6 P 2.340000 3.117563 4.400000 3.117563 3.117563 7 H 3.066610 4.346446 5.014229 3.692903 3.695655 8 H 3.066610 3.321830 5.014229 4.265458 3.016831 9 H 3.066611 3.319179 5.014230 3.018516 4.264266 10 P 2.340000 4.400000 3.117563 3.117563 3.117563 11 H 3.066610 5.014229 4.346446 3.695655 3.692903 12 H 3.066610 5.014229 3.321830 3.016831 4.265458 13 H 3.066611 5.014230 3.319179 4.264266 3.018516 14 O 3.175400 3.785071 3.785071 1.115400 5.235400 15 O 3.175400 3.785071 3.785071 5.235400 1.115400 16 O 3.175400 1.115400 3.785071 3.785071 3.785071 17 O 3.175400 3.785071 1.115400 3.785071 3.785071 6 7 8 9 10 6 P 0.000000 7 H 1.350000 0.000000 8 H 1.350000 2.204541 0.000000 9 H 1.350000 2.204541 2.204541 0.000000 10 P 3.309260 2.987146 4.224692 4.227059 0.000000 11 H 2.987146 2.145664 3.903811 3.908257 1.350000 12 H 4.224692 3.903811 5.321837 4.845656 1.350000 13 H 4.227060 3.908257 4.845656 5.325296 1.350000 14 O 3.944460 4.412662 5.147367 3.534801 3.944460 15 O 3.944460 4.416213 3.532583 5.145844 3.944460 16 O 3.944460 5.250762 3.931821 3.928368 5.515400 17 O 5.515400 6.099672 6.099672 6.099672 3.944460 11 12 13 14 15 11 H 0.000000 12 H 2.204541 0.000000 13 H 2.204541 2.204541 0.000000 14 O 4.416213 3.532583 5.145844 0.000000 15 O 4.412662 5.147367 3.534801 6.350800 0.000000 16 O 6.099672 6.099672 6.099672 4.490694 4.490694 17 O 5.250762 3.931821 3.928368 4.490694 4.490694 16 17 16 O 0.000000 17 O 4.490694 0.000000 Stoichiometry C4H6MoO4P2 Framework group C2[C2(Mo),X(C4H6O4P2)] Deg. of freedom 23 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.060229 2 6 0 0.000000 1.456640 1.516868 3 6 0 0.000000 -1.456640 1.516868 4 6 0 2.060000 0.000000 0.060229 5 6 0 -2.060000 0.000000 0.060229 6 15 0 0.000000 1.654630 -1.594402 7 1 0 0.002468 1.072829 -2.812598 8 1 0 -1.103502 2.421315 -1.464111 9 1 0 1.101034 2.424338 -1.461089 10 15 0 0.000000 -1.654630 -1.594402 11 1 0 -0.002468 -1.072829 -2.812598 12 1 0 1.103502 -2.421315 -1.464111 13 1 0 -1.101034 -2.424338 -1.461089 14 8 0 3.175400 0.000000 0.060229 15 8 0 -3.175400 0.000000 0.060229 16 8 0 0.000000 2.245347 2.305575 17 8 0 0.000000 -2.245347 2.305575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6198209 0.6038850 0.6037334 Standard basis: LANL2MB (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 211 primitive gaussians, 68 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 597.4228512330 Hartrees. Warning! P atom 6 may be hypervalent but has no d functions. Warning! P atom 10 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 478 LenP2D= 3763. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T NBF= 34 33 NBsUse= 67 1.00D-06 NBFU= 34 33 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. 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 (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (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=3832566. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -531.139063646 A.U. after 14 cycles Convg = 0.3027D-08 -V/T = 2.1261 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.04079 -19.04076 -19.02929 -19.02928 -10.07940 Alpha occ. eigenvalues -- -10.07937 -10.07529 -10.07498 -2.30428 -1.34181 Alpha occ. eigenvalues -- -1.34145 -1.34006 -1.11753 -1.11736 -1.10763 Alpha occ. eigenvalues -- -1.10758 -0.72076 -0.70801 -0.48901 -0.48052 Alpha occ. eigenvalues -- -0.47646 -0.46435 -0.46061 -0.45991 -0.45386 Alpha occ. eigenvalues -- -0.44530 -0.39730 -0.39506 -0.39485 -0.39370 Alpha occ. eigenvalues -- -0.38724 -0.38165 -0.37795 -0.37786 -0.37599 Alpha occ. eigenvalues -- -0.34564 -0.33687 -0.30018 -0.28087 -0.27945 Alpha occ. eigenvalues -- -0.11667 -0.11222 -0.11097 Alpha virt. eigenvalues -- 0.06595 0.06670 0.07800 0.10640 0.11785 Alpha virt. eigenvalues -- 0.13300 0.14896 0.16767 0.19096 0.20093 Alpha virt. eigenvalues -- 0.21727 0.23101 0.23346 0.23355 0.24206 Alpha virt. eigenvalues -- 0.24760 0.25188 0.29839 0.34269 0.46689 Alpha virt. eigenvalues -- 0.75598 0.77497 0.80983 0.81735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.440230 0.314315 0.314315 0.313110 0.313110 -0.082887 2 C 0.314315 4.940757 -0.000085 -0.000407 -0.000407 -0.003174 3 C 0.314315 -0.000085 4.940757 -0.000407 -0.000407 -0.003618 4 C 0.313110 -0.000407 -0.000407 4.964526 -0.000529 -0.005102 5 C 0.313110 -0.000407 -0.000407 -0.000529 4.964526 -0.005107 6 P -0.082887 -0.003174 -0.003618 -0.005102 -0.005107 4.337225 7 H -0.034455 0.000119 0.000004 -0.000061 -0.000058 0.377084 8 H -0.042401 -0.000918 0.000003 0.000125 -0.002937 0.389037 9 H -0.042421 -0.000929 0.000003 -0.002922 0.000125 0.389067 10 P -0.082887 -0.003618 -0.003174 -0.005107 -0.005102 -0.032977 11 H -0.034455 0.000004 0.000119 -0.000058 -0.000061 -0.012743 12 H -0.042401 0.000003 -0.000918 -0.002937 0.000125 0.000783 13 H -0.042421 0.000003 -0.000929 0.000125 -0.002922 0.000783 14 O -0.016621 -0.000128 -0.000128 0.533991 0.000000 -0.000623 15 O -0.016621 -0.000128 -0.000128 0.000000 0.533991 -0.000623 16 O -0.016214 0.535253 -0.000134 -0.000129 -0.000129 -0.000612 17 O -0.016214 -0.000134 0.535253 -0.000129 -0.000129 0.000017 7 8 9 10 11 12 1 Mo -0.034455 -0.042401 -0.042421 -0.082887 -0.034455 -0.042401 2 C 0.000119 -0.000918 -0.000929 -0.003618 0.000004 0.000003 3 C 0.000004 0.000003 0.000003 -0.003174 0.000119 -0.000918 4 C -0.000061 0.000125 -0.002922 -0.005107 -0.000058 -0.002937 5 C -0.000058 -0.002937 0.000125 -0.005102 -0.000061 0.000125 6 P 0.377084 0.389037 0.389067 -0.032977 -0.012743 0.000783 7 H 0.600894 -0.013028 -0.013024 -0.012743 0.007270 -0.000025 8 H -0.013028 0.575220 -0.012823 0.000783 -0.000025 0.000000 9 H -0.013024 -0.012823 0.575175 0.000783 -0.000025 0.000003 10 P -0.012743 0.000783 0.000783 4.337225 0.377084 0.389037 11 H 0.007270 -0.000025 -0.000025 0.377084 0.600894 -0.013028 12 H -0.000025 0.000000 0.000003 0.389037 -0.013028 0.575220 13 H -0.000025 0.000003 0.000000 0.389067 -0.013024 -0.012823 14 O 0.000001 0.000000 0.000155 -0.000623 0.000001 0.000157 15 O 0.000001 0.000157 0.000000 -0.000623 0.000001 0.000000 16 O 0.000000 0.000025 0.000025 0.000017 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 -0.000612 0.000000 0.000025 13 14 15 16 17 1 Mo -0.042421 -0.016621 -0.016621 -0.016214 -0.016214 2 C 0.000003 -0.000128 -0.000128 0.535253 -0.000134 3 C -0.000929 -0.000128 -0.000128 -0.000134 0.535253 4 C 0.000125 0.533991 0.000000 -0.000129 -0.000129 5 C -0.002922 0.000000 0.533991 -0.000129 -0.000129 6 P 0.000783 -0.000623 -0.000623 -0.000612 0.000017 7 H -0.000025 0.000001 0.000001 0.000000 0.000000 8 H 0.000003 0.000000 0.000157 0.000025 0.000000 9 H 0.000000 0.000155 0.000000 0.000025 0.000000 10 P 0.389067 -0.000623 -0.000623 0.000017 -0.000612 11 H -0.013024 0.000001 0.000001 0.000000 0.000000 12 H -0.012823 0.000157 0.000000 0.000000 0.000025 13 H 0.575175 0.000000 0.000155 0.000000 0.000025 14 O 0.000000 7.615543 0.000000 0.000000 0.000000 15 O 0.000155 0.000000 7.615543 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.618129 0.000000 17 O 0.000025 0.000000 0.000000 0.000000 7.618129 Mulliken atomic charges: 1 1 Mo -0.225081 2 C 0.219474 3 C 0.219474 4 C 0.205912 5 C 0.205912 6 P -0.346530 7 H 0.088048 8 H 0.106782 9 H 0.106808 10 P -0.346530 11 H 0.088048 12 H 0.106782 13 H 0.106808 14 O -0.131725 15 O -0.131725 16 O -0.136229 17 O -0.136229 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.225081 2 C 0.219474 3 C 0.219474 4 C 0.205912 5 C 0.205912 6 P -0.044892 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 P -0.044892 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.131725 15 O -0.131725 16 O -0.136229 17 O -0.136229 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2122.7068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5792 Tot= 4.5792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0618 YY= -85.2666 ZZ= -86.7889 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3561 YY= 3.4392 ZZ= 1.9169 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.4668 XYY= 0.0000 XXY= 0.0000 XXZ= 5.7166 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.0496 XYZ= 0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1073.9291 YYYY= -1045.5843 ZZZZ= -1045.5998 XXXY= -0.0163 XXXZ= 0.0000 YYYX= 0.0320 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.5430 XXZZ= -325.2709 YYZZ= -379.6418 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0096 N-N= 5.974228512330D+02 E-N=-2.413133339509D+03 KE= 4.716785811739D+02 Symmetry A KE= 2.364542419845D+02 Symmetry B KE= 2.352243391894D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 478 LenP2D= 3763. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.107110419 0.107110455 0.000000000 2 6 -0.253738028 -0.003470731 0.000004645 3 6 -0.003470646 -0.253738029 -0.000004645 4 6 -0.002723325 -0.002740607 -0.246735861 5 6 -0.002740606 -0.002723326 0.246735861 6 15 0.002937242 0.035893454 -0.000004725 7 1 -0.059700041 -0.045010566 0.000105539 8 1 0.027914083 -0.042126003 -0.047725185 9 1 0.028090795 -0.042112581 0.047618313 10 15 0.035893453 0.002937254 0.000004725 11 1 -0.045010546 -0.059700056 -0.000105539 12 1 -0.042126013 0.027914069 0.047725185 13 1 -0.042112591 0.028090780 -0.047618313 14 8 0.001617188 0.001620612 0.245302390 15 8 0.001620611 0.001617189 -0.245302390 16 8 0.244614701 0.001823384 -0.000001280 17 8 0.001823302 0.244614702 0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.253738029 RMS 0.103531363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.245302390 RMS 0.063963371 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. Eigenvalues --- 0.00230 0.00230 0.04736 0.04736 0.04736 Eigenvalues --- 0.04736 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25638 0.25638 0.25638 0.25638 0.25638 Eigenvalues --- 0.25638 1.62060 1.62060 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.50444069D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.06380880 RMS(Int)= 0.00046953 Iteration 2 RMS(Cart)= 0.00060336 RMS(Int)= 0.00024111 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00024111 ClnCor: largest displacement from symmetrization is 6.67D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 -0.00912 0.00000 -0.01148 -0.01115 3.88168 R2 3.89284 -0.00912 0.00000 -0.01148 -0.01115 3.88168 R3 3.89284 -0.00143 0.00000 -0.00180 -0.00180 3.89103 R4 3.89284 -0.00143 0.00000 -0.00180 -0.00180 3.89103 R5 4.42196 0.09336 0.00000 0.12144 0.12177 4.54373 R6 4.42196 0.09336 0.00000 0.12144 0.12177 4.54373 R7 2.10780 0.24461 0.00000 0.06666 0.06666 2.17446 R8 2.10780 0.24461 0.00000 0.06666 0.06666 2.17446 R9 2.10780 0.24530 0.00000 0.06684 0.06684 2.17464 R10 2.10780 0.24530 0.00000 0.06684 0.06684 2.17464 R11 2.55113 0.07129 0.00000 0.07172 0.07172 2.62285 R12 2.55113 0.06617 0.00000 0.06656 0.06656 2.61769 R13 2.55113 0.06616 0.00000 0.06656 0.06656 2.61769 R14 2.55113 0.07129 0.00000 0.07172 0.07172 2.62285 R15 2.55113 0.06617 0.00000 0.06656 0.06656 2.61769 R16 2.55113 0.06616 0.00000 0.06656 0.06656 2.61769 A1 1.57080 0.00181 0.00000 0.00185 0.00206 1.57285 A2 1.57080 0.00018 0.00000 0.00026 0.00017 1.57097 A3 1.57080 0.00019 0.00000 0.00027 0.00036 1.57116 A4 1.57080 -0.00076 0.00000 -0.00077 -0.00093 1.56987 A5 1.57080 0.00019 0.00000 0.00027 0.00036 1.57116 A6 1.57080 0.00018 0.00000 0.00026 0.00017 1.57097 A7 1.57080 -0.00076 0.00000 -0.00077 -0.00093 1.56987 A8 1.57080 -0.00019 0.00000 -0.00027 -0.00035 1.57044 A9 1.57080 -0.00018 0.00000 -0.00027 -0.00018 1.57061 A10 1.57080 -0.00018 0.00000 -0.00027 -0.00018 1.57061 A11 1.57080 -0.00019 0.00000 -0.00027 -0.00035 1.57044 A12 1.57080 -0.00030 0.00000 -0.00030 -0.00020 1.57060 A13 1.91063 0.02963 0.00000 0.03691 0.03619 1.94683 A14 1.91063 0.02672 0.00000 0.03313 0.03258 1.94321 A15 1.91063 0.02669 0.00000 0.03310 0.03255 1.94318 A16 1.91063 -0.02787 0.00000 -0.03451 -0.03512 1.87552 A17 1.91063 -0.02786 0.00000 -0.03450 -0.03510 1.87553 A18 1.91063 -0.02730 0.00000 -0.03414 -0.03464 1.87599 A19 1.91063 0.02963 0.00000 0.03691 0.03619 1.94683 A20 1.91063 0.02672 0.00000 0.03313 0.03258 1.94321 A21 1.91063 0.02669 0.00000 0.03310 0.03255 1.94318 A22 1.91063 -0.02787 0.00000 -0.03451 -0.03512 1.87552 A23 1.91063 -0.02786 0.00000 -0.03450 -0.03510 1.87553 A24 1.91063 -0.02730 0.00000 -0.03414 -0.03464 1.87599 A25 3.14159 0.00384 0.00000 0.00642 0.00651 3.14810 A26 3.14159 0.00384 0.00000 0.00642 0.00651 3.14810 A27 3.14159 0.00342 0.00000 0.00571 0.00580 3.14739 A28 3.14159 0.00341 0.00000 0.00570 0.00314 3.14473 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A31 3.14159 -0.00256 0.00000 -0.00428 -0.00417 3.13743 A32 3.14159 0.00256 0.00000 0.00429 0.00765 3.14925 D1 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D2 -1.04914 0.00036 0.00000 0.00063 0.00062 -1.04851 D3 1.04526 -0.00037 0.00000 -0.00062 -0.00062 1.04464 D4 1.56886 -0.00018 0.00000 -0.00026 -0.00017 1.56868 D5 -2.61993 0.00019 0.00000 0.00037 0.00045 -2.61949 D6 -0.52554 -0.00054 0.00000 -0.00088 -0.00079 -0.52633 D7 -1.57274 0.00019 0.00000 0.00028 0.00036 -1.57237 D8 0.52166 0.00055 0.00000 0.00090 0.00098 0.52264 D9 2.61605 -0.00018 0.00000 -0.00035 -0.00026 2.61580 D10 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D11 2.09246 0.00037 0.00000 0.00063 0.00063 2.09309 D12 -2.09633 -0.00036 0.00000 -0.00062 -0.00061 -2.09695 D13 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D14 -1.04914 0.00036 0.00000 0.00063 0.00062 -1.04851 D15 1.04526 -0.00037 0.00000 -0.00062 -0.00062 1.04464 D16 -1.57274 0.00019 0.00000 0.00028 0.00036 -1.57237 D17 0.52166 0.00055 0.00000 0.00090 0.00098 0.52264 D18 2.61605 -0.00018 0.00000 -0.00035 -0.00026 2.61580 D19 1.56886 -0.00018 0.00000 -0.00026 -0.00017 1.56868 D20 -2.61993 0.00019 0.00000 0.00037 0.00045 -2.61949 D21 -0.52554 -0.00054 0.00000 -0.00088 -0.00079 -0.52633 D22 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D23 2.09246 0.00037 0.00000 0.00063 0.00063 2.09309 D24 -2.09633 -0.00036 0.00000 -0.00062 -0.00061 -2.09695 Item Value Threshold Converged? Maximum Force 0.245302 0.002500 NO RMS Force 0.063963 0.001667 NO Maximum Displacement 0.190711 0.010000 NO RMS Displacement 0.064263 0.006667 NO Predicted change in Energy=-1.064481D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.039540 -0.108487 0.000000 2 6 0 2.093637 -0.110599 0.000009 3 6 0 0.037427 1.945611 -0.000009 4 6 0 0.039171 -0.109218 2.059045 5 6 0 0.038809 -0.108856 -2.059045 6 15 0 0.039301 -2.512926 -0.000006 7 1 0 -1.251720 -3.022498 0.002488 8 1 0 0.682918 -3.017027 -1.118257 9 1 0 0.687241 -3.016994 1.115756 10 15 0 -2.364900 -0.108726 0.000006 11 1 0 -2.874472 -1.399748 -0.002488 12 1 0 -2.869000 0.534891 1.118257 13 1 0 -2.868967 0.539214 -1.115756 14 8 0 0.042588 -0.102953 3.209796 15 8 0 0.045074 -0.105438 -3.209796 16 8 0 3.244293 -0.104292 0.000011 17 8 0 0.043733 3.096267 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.054099 0.000000 3 C 2.054099 2.907920 0.000000 4 C 2.059046 2.908688 2.908957 0.000000 5 C 2.059046 2.908957 2.908688 4.118091 0.000000 6 P 2.404440 3.160930 4.458538 3.165045 3.165312 7 H 3.187291 4.435153 5.132642 3.792497 3.795352 8 H 3.181829 3.418767 5.127856 4.354884 3.123687 9 H 3.181798 3.416134 5.127829 3.124892 4.353975 10 P 2.404440 4.458538 3.160930 3.165312 3.165045 11 H 3.187291 5.132642 4.435153 3.795352 3.792497 12 H 3.181829 5.127856 3.418767 3.123687 4.354884 13 H 3.181798 5.127829 3.416134 4.353975 3.124892 14 O 3.209802 3.809146 3.807819 1.150772 5.268846 15 O 3.209802 3.807819 3.809146 5.268846 1.150772 16 O 3.204757 1.150673 3.806060 3.809522 3.809838 17 O 3.204757 3.806060 1.150673 3.809838 3.809522 6 7 8 9 10 6 P 0.000000 7 H 1.387950 0.000000 8 H 1.385224 2.235827 0.000000 9 H 1.385220 2.235837 2.234017 0.000000 10 P 3.400053 3.119174 4.358660 4.361019 0.000000 11 H 3.119174 2.294922 4.063933 4.068384 1.387950 12 H 4.358660 4.063933 5.498567 5.026205 1.385224 13 H 4.361019 4.068384 5.026205 5.502079 1.385220 14 O 4.013827 4.526125 5.256794 3.645849 4.012329 15 O 4.012329 4.528762 3.641254 5.253564 4.013827 16 O 4.009177 5.360044 4.036730 4.033266 5.609195 17 O 5.609195 6.254398 6.247511 6.247479 4.009177 11 12 13 14 15 11 H 0.000000 12 H 2.235827 0.000000 13 H 2.235837 2.234017 0.000000 14 O 4.528762 3.641254 5.253564 0.000000 15 O 4.526125 5.256794 3.645849 6.419592 0.000000 16 O 6.254398 6.247511 6.247479 4.533612 4.531872 17 O 5.360044 4.036730 4.033266 4.531872 4.533612 16 17 16 O 0.000000 17 O 4.526275 0.000000 Stoichiometry C4H6MoO4P2 Framework group C2[C2(Mo),X(C4H6O4P2)] Deg. of freedom 23 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.071300 2 6 0 -1.453960 0.000190 1.522273 3 6 0 1.453960 -0.000190 1.522273 4 6 0 0.000000 2.059045 0.070523 5 6 0 0.000000 -2.059045 0.070523 6 15 0 -1.700027 0.000205 -1.629064 7 1 0 -1.147458 0.002631 -2.902276 8 1 0 -2.511724 -1.117945 -1.530411 9 1 0 -2.514480 1.116069 -1.527331 10 15 0 1.700027 -0.000205 -1.629064 11 1 0 1.147458 -0.002631 -2.902276 12 1 0 2.511724 1.117945 -1.530411 13 1 0 2.514480 -1.116069 -1.527331 14 8 0 0.002156 3.209795 0.077369 15 8 0 -0.002156 -3.209795 0.077369 16 8 0 -2.263137 0.000293 2.340369 17 8 0 2.263137 -0.000293 2.340369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5989051 0.5889539 0.5886913 Standard basis: LANL2MB (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 211 primitive gaussians, 68 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 588.9138961489 Hartrees. Warning! P atom 6 may be hypervalent but has no d functions. Warning! P atom 10 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 478 LenP2D= 3719. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T NBF= 34 33 NBsUse= 67 1.00D-06 NBFU= 34 33 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (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. 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=3832566. Defaulting to unpruned grid for atomic number 42. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -531.241509384 A.U. after 15 cycles Convg = 0.7343D-08 -V/T = 2.1276 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 478 LenP2D= 3719. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.079136920 0.079136946 0.000000000 2 6 -0.140802510 -0.002977774 -0.000030394 3 6 -0.002977727 -0.140802511 0.000030394 4 6 -0.002403351 -0.002563114 -0.132163710 5 6 -0.002563113 -0.002403352 0.132163710 6 15 0.000164315 0.033509486 -0.000015372 7 1 -0.036969521 -0.034176110 0.000065857 8 1 0.017846388 -0.032333486 -0.030326467 9 1 0.017958363 -0.032317824 0.030256932 10 15 0.033509486 0.000164326 0.000015372 11 1 -0.034176098 -0.036969532 -0.000065857 12 1 -0.032333492 0.017846378 0.030326467 13 1 -0.032317830 0.017958352 -0.030256932 14 8 0.001617476 0.001853822 0.130280780 15 8 0.001853822 0.001617476 -0.130280780 16 8 0.130520063 0.001936852 0.000008011 17 8 0.001936808 0.130520064 -0.000008011 ------------------------------------------------------------------- Cartesian Forces: Max 0.140802511 RMS 0.058012362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.130528719 RMS 0.036348347 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= -1.02D-01 DEPred=-1.06D-01 R= 9.62D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0076D-01 Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11555102 RMS(Int)= 0.00784917 Iteration 2 RMS(Cart)= 0.01429501 RMS(Int)= 0.00120962 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00120961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120961 ClnCor: largest displacement from symmetrization is 5.36D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88168 -0.01028 -0.02230 0.00000 -0.02233 3.85936 R2 3.88168 -0.01028 -0.02230 0.00000 -0.02233 3.85936 R3 3.89103 -0.00188 -0.00361 0.00000 -0.00362 3.88742 R4 3.89103 -0.00188 -0.00361 0.00000 -0.00362 3.88742 R5 4.54373 0.06532 0.24355 0.00000 0.24352 4.78726 R6 4.54373 0.06532 0.24355 0.00000 0.24352 4.78726 R7 2.17446 0.13053 0.13331 0.00000 0.13331 2.30777 R8 2.17446 0.13053 0.13331 0.00000 0.13331 2.30777 R9 2.17464 0.13029 0.13369 0.00000 0.13369 2.30833 R10 2.17464 0.13029 0.13369 0.00000 0.13369 2.30833 R11 2.62285 0.04694 0.14343 0.00000 0.14343 2.76628 R12 2.61769 0.04454 0.13313 0.00000 0.13313 2.75082 R13 2.61769 0.04453 0.13311 0.00000 0.13311 2.75080 R14 2.62285 0.04694 0.14343 0.00000 0.14343 2.76628 R15 2.61769 0.04454 0.13313 0.00000 0.13313 2.75082 R16 2.61769 0.04453 0.13311 0.00000 0.13311 2.75080 A1 1.57285 0.00145 0.00411 0.00000 0.00410 1.57695 A2 1.57097 0.00008 0.00035 0.00000 0.00036 1.57133 A3 1.57116 0.00005 0.00072 0.00000 0.00070 1.57185 A4 1.56987 0.00003 -0.00186 0.00000 -0.00185 1.56802 A5 1.57116 0.00005 0.00072 0.00000 0.00070 1.57185 A6 1.57097 0.00008 0.00035 0.00000 0.00036 1.57133 A7 1.56987 0.00003 -0.00186 0.00000 -0.00185 1.56802 A8 1.57044 -0.00005 -0.00071 0.00000 -0.00070 1.56975 A9 1.57061 -0.00008 -0.00036 0.00000 -0.00036 1.57025 A10 1.57061 -0.00009 -0.00036 0.00000 -0.00036 1.57025 A11 1.57044 -0.00005 -0.00071 0.00000 -0.00070 1.56975 A12 1.57060 -0.00150 -0.00040 0.00000 -0.00040 1.57019 A13 1.94683 0.02299 0.07239 0.00000 0.06899 2.01582 A14 1.94321 0.02082 0.06516 0.00000 0.06207 2.00529 A15 1.94318 0.02079 0.06510 0.00000 0.06201 2.00520 A16 1.87552 -0.02320 -0.07023 0.00000 -0.07311 1.80241 A17 1.87553 -0.02319 -0.07020 0.00000 -0.07307 1.80246 A18 1.87599 -0.02264 -0.06928 0.00000 -0.07162 1.80438 A19 1.94683 0.02299 0.07239 0.00000 0.06899 2.01582 A20 1.94321 0.02082 0.06516 0.00000 0.06207 2.00529 A21 1.94318 0.02079 0.06510 0.00000 0.06201 2.00520 A22 1.87552 -0.02320 -0.07023 0.00000 -0.07311 1.80241 A23 1.87553 -0.02319 -0.07020 0.00000 -0.07307 1.80246 A24 1.87599 -0.02264 -0.06928 0.00000 -0.07162 1.80438 A25 3.14810 0.00266 0.01302 0.00000 0.01301 3.16111 A26 3.14810 0.00266 0.01302 0.00000 0.01301 3.16111 A27 3.14739 0.00248 0.01159 0.00000 0.01158 3.15897 A28 3.14473 0.00266 0.00627 0.00000 0.00632 3.15105 A29 3.14159 0.00001 -0.00001 0.00000 0.00000 3.14159 A30 3.14159 0.00001 -0.00001 0.00000 0.00000 3.14159 A31 3.13743 -0.00203 -0.00833 0.00000 -0.00834 3.12909 A32 3.14925 0.00190 0.01531 0.00000 0.01494 3.16419 D1 3.13966 0.00001 0.00000 0.00000 0.00000 3.13966 D2 -1.04851 0.00032 0.00124 0.00000 0.00134 -1.04717 D3 1.04464 -0.00029 -0.00124 0.00000 -0.00133 1.04331 D4 1.56868 -0.00007 -0.00035 0.00000 -0.00035 1.56833 D5 -2.61949 0.00023 0.00090 0.00000 0.00099 -2.61850 D6 -0.52633 -0.00038 -0.00159 0.00000 -0.00169 -0.52802 D7 -1.57237 0.00006 0.00072 0.00000 0.00070 -1.57167 D8 0.52264 0.00036 0.00196 0.00000 0.00204 0.52468 D9 2.61580 -0.00024 -0.00052 0.00000 -0.00063 2.61517 D10 -0.00193 0.00001 0.00002 0.00000 0.00001 -0.00192 D11 2.09309 0.00032 0.00126 0.00000 0.00135 2.09443 D12 -2.09695 -0.00029 -0.00122 0.00000 -0.00133 -2.09827 D13 3.13966 0.00001 0.00000 0.00000 0.00000 3.13966 D14 -1.04851 0.00032 0.00124 0.00000 0.00134 -1.04717 D15 1.04464 -0.00029 -0.00124 0.00000 -0.00133 1.04331 D16 -1.57237 0.00006 0.00072 0.00000 0.00070 -1.57167 D17 0.52264 0.00036 0.00196 0.00000 0.00204 0.52468 D18 2.61580 -0.00024 -0.00052 0.00000 -0.00063 2.61517 D19 1.56868 -0.00007 -0.00035 0.00000 -0.00035 1.56833 D20 -2.61949 0.00023 0.00090 0.00000 0.00099 -2.61850 D21 -0.52633 -0.00038 -0.00159 0.00000 -0.00169 -0.52802 D22 -0.00193 0.00001 0.00002 0.00000 0.00001 -0.00192 D23 2.09309 0.00032 0.00126 0.00000 0.00135 2.09443 D24 -2.09695 -0.00029 -0.00122 0.00000 -0.00133 -2.09827 Item Value Threshold Converged? Maximum Force 0.130529 0.002500 NO RMS Force 0.036348 0.001667 NO Maximum Displacement 0.383548 0.010000 NO RMS Displacement 0.128644 0.006667 NO Predicted change in Energy=-5.992105D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.085634 -0.062392 0.000000 2 6 0 2.127909 -0.068677 -0.000382 3 6 0 0.079349 1.979883 0.000382 4 6 0 0.084921 -0.064954 2.057130 5 6 0 0.083072 -0.063106 -2.057130 6 15 0 0.084872 -2.595699 -0.000494 7 1 0 -1.236585 -3.225463 0.002183 8 1 0 0.744714 -3.208436 -1.144234 9 1 0 0.749571 -3.208759 1.140242 10 15 0 -2.447673 -0.063155 0.000494 11 1 0 -3.077437 -1.384613 -0.002183 12 1 0 -3.060410 0.596687 1.144234 13 1 0 -3.060733 0.601544 -1.140242 14 8 0 0.096196 -0.045204 3.278436 15 8 0 0.102823 -0.051830 -3.278436 16 8 0 3.348963 -0.048595 -0.000612 17 8 0 0.099430 3.200937 0.000612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.042285 0.000000 3 C 2.042285 2.897101 0.000000 4 C 2.057132 2.899512 2.900276 0.000000 5 C 2.057132 2.900276 2.899512 4.114261 0.000000 6 P 2.533307 3.249591 4.575585 3.261670 3.262482 7 H 3.428307 4.613581 5.369107 3.994747 3.997846 8 H 3.411927 3.616588 5.354578 4.534924 3.341295 9 H 3.411831 3.613995 5.354483 3.341550 4.534595 10 P 2.533307 4.575585 3.249591 3.262482 3.261670 11 H 3.428307 5.369107 4.613581 3.997846 3.994747 12 H 3.411927 5.354578 3.616588 3.341295 4.534924 13 H 3.411831 5.354483 3.613995 4.534595 3.341550 14 O 3.278498 3.857338 3.853166 1.221517 5.335612 15 O 3.278498 3.853166 3.857338 5.335612 1.221517 16 O 3.263359 1.221220 3.847740 3.858568 3.859472 17 O 3.263359 3.847740 1.221220 3.859472 3.858568 6 7 8 9 10 6 P 0.000000 7 H 1.463851 0.000000 8 H 1.455671 2.289128 0.000000 9 H 1.455660 2.289165 2.284481 0.000000 10 P 3.581559 3.386285 4.625422 4.627766 0.000000 11 H 3.386285 2.603360 4.386279 4.390744 1.463851 12 H 4.625422 4.386279 5.847650 5.384923 1.455671 13 H 4.627766 4.390744 5.384923 5.851277 1.455660 14 O 4.154099 4.756489 5.476004 3.873868 4.149277 15 O 4.149277 4.756934 3.864066 5.468931 4.154099 16 O 4.140294 5.578509 4.251421 4.247944 5.796655 17 O 5.796655 6.563807 6.542716 6.542603 4.140294 11 12 13 14 15 11 H 0.000000 12 H 2.289128 0.000000 13 H 2.289165 2.284481 0.000000 14 O 4.756934 3.864066 5.468931 0.000000 15 O 4.756489 5.476004 3.873868 6.556878 0.000000 16 O 6.563807 6.542716 6.542603 4.618729 4.613195 17 O 5.578509 4.251421 4.247944 4.613195 4.618729 16 17 16 O 0.000000 17 O 4.595534 0.000000 Stoichiometry C4H6MoO4P2 Framework group C2[C2(Mo),X(C4H6O4P2)] Deg. of freedom 23 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.093195 2 6 0 0.000010 1.448551 1.532857 3 6 0 -0.000010 -1.448551 1.532857 4 6 0 2.057130 0.000751 0.090879 5 6 0 -2.057130 -0.000751 0.090879 6 15 0 -0.000010 1.790779 -1.698663 7 1 0 0.002535 1.301677 -3.078385 8 1 0 -1.143506 2.690938 -1.665354 9 1 0 1.140971 2.693983 -1.662149 10 15 0 0.000010 -1.790779 -1.698663 11 1 0 -0.002535 -1.301677 -3.078385 12 1 0 1.143506 -2.690938 -1.665354 13 1 0 -1.140971 -2.693983 -1.662149 14 8 0 3.278434 -0.005572 0.112818 15 8 0 -3.278434 0.005572 0.112818 16 8 0 0.000009 2.297767 2.410473 17 8 0 -0.000009 -2.297767 2.410473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5607784 0.5600557 0.5593743 Standard basis: LANL2MB (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 211 primitive gaussians, 68 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 573.0510208915 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3685. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T NBF= 34 33 NBsUse= 67 1.00D-06 NBFU= 34 33 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (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. 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=3832566. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -531.322400527 A.U. after 16 cycles Convg = 0.9868D-09 -V/T = 2.1297 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3685. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.042137021 0.042137035 0.000000000 2 6 0.022092706 0.000472691 -0.000097762 3 6 0.000472683 0.022092707 0.000097762 4 6 -0.000637290 0.000076657 0.033504199 5 6 0.000076657 -0.000637290 -0.033504199 6 15 -0.003046925 0.012282249 -0.000029605 7 1 -0.003200327 -0.013600865 0.000005330 8 1 0.002481038 -0.013530173 -0.003793873 9 1 0.002494045 -0.013514255 0.003776874 10 15 0.012282250 -0.003046921 0.000029605 11 1 -0.013600864 -0.003200332 -0.000005330 12 1 -0.013530174 0.002481033 0.003793873 13 1 -0.013514256 0.002494041 -0.003776874 14 8 0.000340999 -0.000139475 -0.036005426 15 8 -0.000139475 0.000340999 0.036005426 16 8 -0.034389579 -0.000318521 0.000029037 17 8 -0.000318510 -0.034389580 -0.000029037 ------------------------------------------------------------------- Cartesian Forces: Max 0.042137035 RMS 0.016122282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035998293 RMS 0.011514965 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03802 0.03802 0.03859 Eigenvalues --- 0.03859 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05461 0.10118 Eigenvalues --- 0.10125 0.10151 0.10158 0.14149 0.14371 Eigenvalues --- 0.14397 0.14553 0.15353 0.15471 0.15471 Eigenvalues --- 0.15471 0.15893 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.24994 0.25000 0.25000 Eigenvalues --- 0.25635 0.25638 0.25638 0.25638 0.25638 Eigenvalues --- 0.26774 1.28754 1.62060 1.62060 1.62062 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.92404692D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.12935. Iteration 1 RMS(Cart)= 0.09566284 RMS(Int)= 0.00185563 Iteration 2 RMS(Cart)= 0.00164592 RMS(Int)= 0.00073544 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00073544 ClnCor: largest displacement from symmetrization is 1.49D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85936 -0.01230 -0.00289 -0.06832 -0.07048 3.78888 R2 3.85936 -0.01230 -0.00289 -0.06832 -0.07048 3.78888 R3 3.88742 -0.00250 -0.00047 -0.01401 -0.01459 3.87282 R4 3.88742 -0.00250 -0.00047 -0.01401 -0.01459 3.87282 R5 4.78726 0.02837 0.03150 0.14865 0.18087 4.96813 R6 4.78726 0.02836 0.03150 0.14864 0.18087 4.96813 R7 2.30777 -0.03439 0.01724 -0.03795 -0.02071 2.28707 R8 2.30777 -0.03439 0.01724 -0.03795 -0.02071 2.28707 R9 2.30833 -0.03600 0.01729 -0.03903 -0.02174 2.28660 R10 2.30833 -0.03600 0.01729 -0.03903 -0.02174 2.28660 R11 2.76628 0.00874 0.01855 0.01509 0.03364 2.79992 R12 2.75082 0.00980 0.01722 0.02017 0.03739 2.78821 R13 2.75080 0.00979 0.01722 0.02014 0.03735 2.78815 R14 2.76628 0.00874 0.01855 0.01509 0.03364 2.79992 R15 2.75082 0.00980 0.01722 0.02017 0.03739 2.78821 R16 2.75080 0.00979 0.01722 0.02014 0.03735 2.78815 A1 1.57695 0.00023 0.00053 0.00033 0.00133 1.57828 A2 1.57133 -0.00006 0.00005 -0.00063 -0.00074 1.57059 A3 1.57185 -0.00018 0.00009 -0.00140 -0.00127 1.57058 A4 1.56802 0.00125 -0.00024 0.00495 0.00437 1.57239 A5 1.57185 -0.00017 0.00009 -0.00139 -0.00127 1.57058 A6 1.57133 -0.00005 0.00005 -0.00061 -0.00074 1.57059 A7 1.56802 0.00125 -0.00024 0.00495 0.00437 1.57239 A8 1.56975 0.00016 -0.00009 0.00125 0.00101 1.57075 A9 1.57025 0.00007 -0.00005 0.00076 0.00102 1.57127 A10 1.57025 0.00007 -0.00005 0.00075 0.00102 1.57127 A11 1.56975 0.00016 -0.00009 0.00127 0.00101 1.57075 A12 1.57019 -0.00273 -0.00005 -0.01023 -0.01008 1.56012 A13 2.01582 0.01302 0.00892 0.06629 0.07282 2.08864 A14 2.00529 0.01165 0.00803 0.05726 0.06352 2.06880 A15 2.00520 0.01162 0.00802 0.05706 0.06328 2.06848 A16 1.80241 -0.01449 -0.00946 -0.07092 -0.08214 1.72027 A17 1.80246 -0.01448 -0.00945 -0.07091 -0.08211 1.72035 A18 1.80438 -0.01400 -0.00926 -0.07205 -0.08244 1.72194 A19 2.01582 0.01302 0.00892 0.06629 0.07282 2.08864 A20 2.00529 0.01165 0.00803 0.05726 0.06352 2.06880 A21 2.00520 0.01162 0.00802 0.05706 0.06328 2.06848 A22 1.80241 -0.01449 -0.00946 -0.07092 -0.08214 1.72027 A23 1.80246 -0.01448 -0.00945 -0.07091 -0.08211 1.72035 A24 1.80438 -0.01400 -0.00926 -0.07205 -0.08244 1.72194 A25 3.16111 0.00057 0.00168 0.00555 0.00743 3.16854 A26 3.16111 0.00057 0.00168 0.00555 0.00743 3.16854 A27 3.15897 0.00101 0.00150 0.01141 0.01310 3.17207 A28 3.15105 0.00154 0.00082 0.01763 0.01162 3.16267 A29 3.14159 0.00004 0.00000 0.00051 0.00054 3.14213 A30 3.14159 0.00004 0.00000 0.00051 0.00054 3.14213 A31 3.12909 -0.00120 -0.00108 -0.01410 -0.01494 3.11415 A32 3.16419 0.00080 0.00193 0.00976 0.01665 3.18084 D1 3.13966 0.00003 0.00000 0.00021 0.00023 3.13989 D2 -1.04717 0.00026 0.00017 0.00362 0.00386 -1.04331 D3 1.04331 -0.00019 -0.00017 -0.00306 -0.00322 1.04009 D4 1.56833 0.00009 -0.00005 0.00085 0.00097 1.56930 D5 -2.61850 0.00032 0.00013 0.00426 0.00461 -2.61389 D6 -0.52802 -0.00013 -0.00022 -0.00242 -0.00248 -0.53050 D7 -1.57167 -0.00015 0.00009 -0.00119 -0.00105 -1.57272 D8 0.52468 0.00008 0.00026 0.00222 0.00259 0.52727 D9 2.61517 -0.00037 -0.00008 -0.00446 -0.00450 2.61067 D10 -0.00192 0.00002 0.00000 0.00008 -0.00005 -0.00197 D11 2.09443 0.00025 0.00017 0.00349 0.00359 2.09802 D12 -2.09827 -0.00021 -0.00017 -0.00319 -0.00349 -2.10177 D13 3.13966 0.00003 0.00000 0.00021 0.00023 3.13989 D14 -1.04717 0.00026 0.00017 0.00362 0.00386 -1.04331 D15 1.04331 -0.00019 -0.00017 -0.00306 -0.00322 1.04009 D16 -1.57167 -0.00014 0.00009 -0.00118 -0.00105 -1.57272 D17 0.52468 0.00009 0.00026 0.00223 0.00259 0.52727 D18 2.61517 -0.00037 -0.00008 -0.00445 -0.00450 2.61067 D19 1.56833 0.00009 -0.00005 0.00083 0.00097 1.56930 D20 -2.61850 0.00032 0.00013 0.00424 0.00461 -2.61389 D21 -0.52802 -0.00013 -0.00022 -0.00243 -0.00248 -0.53050 D22 -0.00192 0.00002 0.00000 0.00008 -0.00005 -0.00197 D23 2.09443 0.00025 0.00017 0.00349 0.00359 2.09802 D24 -2.09827 -0.00021 -0.00017 -0.00319 -0.00349 -2.10177 Item Value Threshold Converged? Maximum Force 0.035998 0.002500 NO RMS Force 0.011515 0.001667 NO Maximum Displacement 0.279879 0.010000 NO RMS Displacement 0.096109 0.006667 NO Predicted change in Energy=-1.547678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.129985 -0.018041 0.000000 2 6 0 2.134958 -0.025548 -0.000646 3 6 0 0.122478 1.986931 0.000646 4 6 0 0.131076 -0.018254 2.049410 5 6 0 0.129772 -0.016950 -2.049410 6 15 0 0.115945 -2.647025 -0.000151 7 1 0 -1.175341 -3.373569 0.002418 8 1 0 0.764297 -3.355224 -1.120451 9 1 0 0.768722 -3.354938 1.117715 10 15 0 -2.498999 -0.032082 0.000151 11 1 0 -3.225542 -1.323368 -0.002418 12 1 0 -3.207198 0.616270 1.120451 13 1 0 -3.206912 0.620695 -1.117715 14 8 0 0.157467 0.018569 3.258576 15 8 0 0.166595 0.009441 -3.258576 16 8 0 3.344895 0.002532 -0.000528 17 8 0 0.150557 3.196868 0.000528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.004987 0.000000 3 C 2.004987 2.846076 0.000000 4 C 2.049411 2.866762 2.866754 0.000000 5 C 2.049411 2.866754 2.866762 4.098821 0.000000 6 P 2.629021 3.308860 4.633961 3.333372 3.334209 7 H 3.600479 4.708219 5.515369 4.141864 4.144901 8 H 3.576947 3.770864 5.496128 4.645897 3.522735 9 H 3.576612 3.768577 5.495548 3.522515 4.645547 10 P 2.629021 4.633961 3.308860 3.334209 3.333372 11 H 3.600479 5.515369 4.708219 4.144901 4.141864 12 H 3.576947 5.496128 3.770864 3.522735 4.645897 13 H 3.576612 5.495548 3.768577 4.645547 3.522515 14 O 3.258898 3.812473 3.806545 1.210014 5.308178 15 O 3.258898 3.806545 3.812473 5.308178 1.210014 16 O 3.214976 1.210263 3.784417 3.811995 3.812521 17 O 3.214976 3.784417 1.210263 3.812521 3.811995 6 7 8 9 10 6 P 0.000000 7 H 1.481652 0.000000 8 H 1.475458 2.241286 0.000000 9 H 1.475427 2.241342 2.238170 0.000000 10 P 3.698089 3.594108 4.790420 4.792528 0.000000 11 H 3.594108 2.899427 4.614895 4.619104 1.481652 12 H 4.790420 4.614895 6.047080 5.619470 1.475458 13 H 4.792528 4.619104 5.619470 6.050494 1.475427 14 O 4.210276 4.887284 5.561169 4.041964 4.204368 15 O 4.204368 4.886679 4.031104 5.552795 4.210276 16 O 4.176873 5.641861 4.380438 4.377184 5.843996 17 O 5.843996 6.702884 6.675567 6.675059 4.176873 11 12 13 14 15 11 H 0.000000 12 H 2.241286 0.000000 13 H 2.241342 2.238170 0.000000 14 O 4.886679 4.031104 5.552795 0.000000 15 O 4.887284 5.561169 4.041964 6.517166 0.000000 16 O 6.702884 6.675567 6.675059 4.558696 4.551540 17 O 5.641861 4.380438 4.377184 4.551540 4.558696 16 17 16 O 0.000000 17 O 4.517475 0.000000 Stoichiometry C4H6MoO4P2 Framework group C2[C2(Mo),X(C4H6O4P2)] Deg. of freedom 23 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.119475 2 6 0 -0.000530 1.423038 1.531897 3 6 0 0.000530 -1.423038 1.531897 4 6 0 2.049410 0.000754 0.120097 5 6 0 -2.049410 -0.000754 0.120097 6 15 0 0.000000 1.849044 -1.749425 7 1 0 0.002536 1.449711 -3.176246 8 1 0 -1.120221 2.808362 -1.791743 9 1 0 1.117945 2.811106 -1.788412 10 15 0 0.000000 -1.849044 -1.749425 11 1 0 -0.002536 -1.449711 -3.176246 12 1 0 1.120221 -2.808362 -1.791743 13 1 0 -1.117945 -2.811106 -1.788412 14 8 0 3.258576 -0.006721 0.164796 15 8 0 -3.258576 0.006721 0.164796 16 8 0 -0.000343 2.258738 2.407307 17 8 0 0.000343 -2.258738 2.407307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5583077 0.5540419 0.5455428 Standard basis: LANL2MB (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 211 primitive gaussians, 68 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 573.0563670872 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3671. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T NBF= 34 33 NBsUse= 67 1.00D-06 NBFU= 34 33 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (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. 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=3832608. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -531.341926072 A.U. after 11 cycles Convg = 0.9384D-08 -V/T = 2.1299 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3671. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.011977950 0.011977954 0.000000000 2 6 0.009519841 0.001695086 -0.000044203 3 6 0.001695083 0.009519842 0.000044203 4 6 0.000454044 0.001094103 0.016157795 5 6 0.001094103 0.000454044 -0.016157795 6 15 -0.002132825 0.003340423 -0.000044120 7 1 -0.000112451 -0.004965085 0.000004179 8 1 0.000676884 -0.004913237 -0.000878997 9 1 0.000680394 -0.004901875 0.000882375 10 15 0.003340424 -0.002132824 0.000044120 11 1 -0.004965085 -0.000112452 -0.000004179 12 1 -0.004913238 0.000676883 0.000878997 13 1 -0.004901875 0.000680392 -0.000882375 14 8 -0.000079224 -0.000477882 -0.014563841 15 8 -0.000477882 -0.000079224 0.014563841 16 8 -0.011284523 -0.000571625 0.000001079 17 8 -0.000571622 -0.011284523 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.016157795 RMS 0.006040626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014569901 RMS 0.004251343 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 DE= -1.95D-02 DEPred=-1.55D-02 R= 1.26D+00 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 8.4853D-01 1.1772D+00 Trust test= 1.26D+00 RLast= 3.92D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03219 0.03219 0.03330 Eigenvalues --- 0.03331 0.05448 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05457 0.05473 0.09964 Eigenvalues --- 0.10065 0.10083 0.10191 0.10879 0.14149 Eigenvalues --- 0.14311 0.14460 0.15251 0.15471 0.15471 Eigenvalues --- 0.15516 0.15951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16090 0.24935 0.25000 0.25041 Eigenvalues --- 0.25595 0.25638 0.25638 0.25638 0.25638 Eigenvalues --- 0.25962 1.23920 1.62060 1.62060 1.62081 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.29605108D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.65024. Iteration 1 RMS(Cart)= 0.07324710 RMS(Int)= 0.00102310 Iteration 2 RMS(Cart)= 0.00076335 RMS(Int)= 0.00062708 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00062708 ClnCor: largest displacement from symmetrization is 1.12D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78888 -0.00177 -0.04583 0.02547 -0.02083 3.76804 R2 3.78888 -0.00177 -0.04583 0.02547 -0.02083 3.76804 R3 3.87282 0.00159 -0.00949 0.02588 0.01614 3.88897 R4 3.87282 0.00159 -0.00949 0.02589 0.01614 3.88897 R5 4.96813 0.01145 0.11761 0.02150 0.13864 5.10677 R6 4.96813 0.01144 0.11761 0.02150 0.13864 5.10677 R7 2.28707 -0.01129 -0.01346 0.00155 -0.01191 2.27516 R8 2.28707 -0.01129 -0.01346 0.00155 -0.01191 2.27516 R9 2.28660 -0.01457 -0.01413 -0.00118 -0.01531 2.27129 R10 2.28660 -0.01457 -0.01413 -0.00118 -0.01531 2.27129 R11 2.79992 0.00253 0.02187 -0.00381 0.01807 2.81798 R12 2.78821 0.00332 0.02431 -0.00111 0.02321 2.81142 R13 2.78815 0.00332 0.02429 -0.00109 0.02319 2.81135 R14 2.79992 0.00253 0.02187 -0.00381 0.01807 2.81798 R15 2.78821 0.00332 0.02431 -0.00111 0.02321 2.81142 R16 2.78815 0.00332 0.02429 -0.00109 0.02319 2.81135 A1 1.57828 -0.00204 0.00087 -0.01396 -0.01341 1.56487 A2 1.57059 -0.00039 -0.00048 -0.00604 -0.00639 1.56420 A3 1.57058 -0.00048 -0.00083 -0.00660 -0.00788 1.56270 A4 1.57239 0.00148 0.00284 0.00684 0.00990 1.58230 A5 1.57058 -0.00048 -0.00083 -0.00660 -0.00788 1.56270 A6 1.57059 -0.00039 -0.00048 -0.00605 -0.00639 1.56420 A7 1.57239 0.00148 0.00284 0.00684 0.00990 1.58230 A8 1.57075 0.00048 0.00065 0.00665 0.00751 1.57826 A9 1.57127 0.00039 0.00066 0.00608 0.00684 1.57811 A10 1.57127 0.00039 0.00066 0.00611 0.00684 1.57811 A11 1.57075 0.00048 0.00065 0.00668 0.00751 1.57826 A12 1.56012 -0.00092 -0.00655 0.00028 -0.00639 1.55372 A13 2.08864 0.00490 0.04735 0.00923 0.05457 2.14321 A14 2.06880 0.00379 0.04130 -0.00102 0.03880 2.10760 A15 2.06848 0.00377 0.04115 -0.00130 0.03830 2.10678 A16 1.72027 -0.00550 -0.05341 -0.00211 -0.05710 1.66317 A17 1.72035 -0.00549 -0.05339 -0.00223 -0.05716 1.66319 A18 1.72194 -0.00500 -0.05361 -0.00466 -0.05887 1.66307 A19 2.08864 0.00490 0.04735 0.00923 0.05457 2.14321 A20 2.06880 0.00379 0.04130 -0.00102 0.03880 2.10760 A21 2.06848 0.00377 0.04115 -0.00130 0.03830 2.10678 A22 1.72027 -0.00550 -0.05341 -0.00211 -0.05710 1.66317 A23 1.72035 -0.00549 -0.05339 -0.00223 -0.05716 1.66319 A24 1.72194 -0.00500 -0.05361 -0.00466 -0.05887 1.66307 A25 3.16854 -0.00071 0.00483 -0.02633 -0.02162 3.14692 A26 3.16854 -0.00071 0.00483 -0.02633 -0.02162 3.14692 A27 3.17207 -0.00009 0.00852 -0.01157 -0.00318 3.16889 A28 3.16267 0.00055 0.00755 0.00074 0.00941 3.17208 A29 3.14213 0.00000 0.00035 -0.00023 0.00020 3.14233 A30 3.14213 0.00000 0.00035 -0.00023 0.00020 3.14233 A31 3.11415 -0.00042 -0.00971 -0.00177 -0.01164 3.10252 A32 3.18084 -0.00005 0.01082 -0.00731 -0.00417 3.17667 D1 3.13989 0.00002 0.00015 0.00015 0.00033 3.14021 D2 -1.04331 0.00019 0.00251 0.00487 0.00767 -1.03564 D3 1.04009 -0.00014 -0.00210 -0.00413 -0.00633 1.03375 D4 1.56930 0.00040 0.00063 0.00618 0.00663 1.57593 D5 -2.61389 0.00057 0.00300 0.01091 0.01397 -2.59992 D6 -0.53050 0.00024 -0.00161 0.00191 -0.00003 -0.53053 D7 -1.57272 -0.00046 -0.00068 -0.00644 -0.00747 -1.58019 D8 0.52727 -0.00029 0.00168 -0.00171 -0.00013 0.52714 D9 2.61067 -0.00062 -0.00292 -0.01072 -0.01413 2.59654 D10 -0.00197 0.00002 -0.00003 0.00017 -0.00008 -0.00205 D11 2.09802 0.00019 0.00234 0.00490 0.00725 2.10528 D12 -2.10177 -0.00014 -0.00227 -0.00410 -0.00675 -2.10851 D13 3.13989 0.00002 0.00015 0.00016 0.00033 3.14021 D14 -1.04331 0.00019 0.00251 0.00488 0.00767 -1.03564 D15 1.04009 -0.00014 -0.00210 -0.00412 -0.00633 1.03375 D16 -1.57272 -0.00046 -0.00068 -0.00644 -0.00747 -1.58019 D17 0.52727 -0.00028 0.00168 -0.00171 -0.00013 0.52714 D18 2.61067 -0.00062 -0.00292 -0.01071 -0.01413 2.59654 D19 1.56930 0.00040 0.00063 0.00619 0.00663 1.57593 D20 -2.61389 0.00058 0.00300 0.01092 0.01397 -2.59992 D21 -0.53050 0.00024 -0.00161 0.00192 -0.00003 -0.53053 D22 -0.00197 0.00002 -0.00003 0.00015 -0.00008 -0.00205 D23 2.09802 0.00019 0.00234 0.00488 0.00725 2.10528 D24 -2.10177 -0.00014 -0.00227 -0.00412 -0.00675 -2.10851 Item Value Threshold Converged? Maximum Force 0.014570 0.002500 NO RMS Force 0.004251 0.001667 NO Maximum Displacement 0.224122 0.010000 NO RMS Displacement 0.073091 0.006667 NO Predicted change in Energy=-3.210231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.155149 0.007123 0.000000 2 6 0 2.149102 0.013029 -0.000802 3 6 0 0.161054 2.001076 0.000802 4 6 0 0.169508 0.022917 2.057842 5 6 0 0.170943 0.021481 -2.057842 6 15 0 0.132077 -2.695163 0.000734 7 1 0 -1.128275 -3.492169 0.003182 8 1 0 0.777111 -3.461818 -1.099057 9 1 0 0.780378 -3.460179 1.099693 10 15 0 -2.547137 -0.015950 -0.000734 11 1 0 -3.344143 -1.276303 -0.003182 12 1 0 -3.313792 0.629084 1.099057 13 1 0 -3.312153 0.632351 -1.099693 14 8 0 0.214592 0.065063 3.258170 15 8 0 0.213089 0.066565 -3.258170 16 8 0 3.353021 0.023004 -0.000576 17 8 0 0.171029 3.204995 0.000576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.993962 0.000000 3 C 1.993962 2.811524 0.000000 4 C 2.057953 2.856030 2.853874 0.000000 5 C 2.057953 2.853874 2.856030 4.115685 0.000000 6 P 2.702384 3.376788 4.696328 3.408967 3.408725 7 H 3.727228 4.798711 5.642528 4.273371 4.275690 8 H 3.691655 3.893981 5.606463 4.741157 3.663343 9 H 3.690856 3.892000 5.605036 3.663764 4.739556 10 P 2.702384 4.696328 3.376788 3.408725 3.408967 11 H 3.727228 5.642528 4.798711 4.275690 4.273371 12 H 3.691655 5.606463 3.893981 3.663343 4.741157 13 H 3.690856 5.605036 3.892000 4.739556 3.663764 14 O 3.259227 3.790242 3.789651 1.201913 5.316369 15 O 3.259227 3.789651 3.790242 5.316369 1.201913 16 O 3.197912 1.203960 3.755186 3.791021 3.789191 17 O 3.197912 3.755186 1.203960 3.789191 3.791021 6 7 8 9 10 6 P 0.000000 7 H 1.491212 0.000000 8 H 1.487739 2.201442 0.000000 9 H 1.487701 2.201435 2.198753 0.000000 10 P 3.788981 3.754635 4.912326 4.913859 0.000000 11 H 3.754635 3.133716 4.791884 4.795552 1.491212 12 H 4.912326 4.791884 6.188915 5.786562 1.487739 13 H 4.913859 4.795552 5.786562 6.191519 1.487701 14 O 4.270427 5.005211 5.633892 4.172106 4.272489 15 O 4.272489 5.010016 4.174851 5.634776 4.270427 16 O 4.214607 5.695478 4.470566 4.467846 5.900287 17 O 5.900287 6.822038 6.784020 6.782618 4.214607 11 12 13 14 15 11 H 0.000000 12 H 2.201442 0.000000 13 H 2.201435 2.198753 0.000000 14 O 5.010016 4.174851 5.634776 0.000000 15 O 5.005211 5.633892 4.172106 6.516339 0.000000 16 O 6.822038 6.784020 6.782618 4.524481 4.524709 17 O 5.695478 4.470566 4.467846 4.524709 4.524481 16 17 16 O 0.000000 17 O 4.500016 0.000000 Stoichiometry C4H6MoO4P2 Framework group C2[C2(Mo),X(C4H6O4P2)] Deg. of freedom 23 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.132165 2 6 0 -1.405761 -0.001495 1.546279 3 6 0 1.405761 0.001495 1.546279 4 6 0 0.000000 2.057842 0.153487 5 6 0 0.000000 -2.057842 0.153487 6 15 0 -1.894490 -0.000201 -1.794954 7 1 0 -1.566856 0.002409 -3.249726 8 1 0 -2.892162 -1.100484 -1.880953 9 1 0 -2.894398 1.098265 -1.877484 10 15 0 1.894490 0.000201 -1.794954 11 1 0 1.566856 -0.002409 -3.249726 12 1 0 2.892162 1.100484 -1.880953 13 1 0 2.894398 -1.098265 -1.877484 14 8 0 -0.002670 3.258169 0.215168 15 8 0 0.002670 -3.258169 0.215168 16 8 0 -2.250007 -0.001685 2.404632 17 8 0 2.250007 0.001685 2.404632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5514187 0.5453041 0.5313663 Standard basis: LANL2MB (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 211 primitive gaussians, 68 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 571.0682225689 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T NBF= 34 33 NBsUse= 67 1.00D-06 NBFU= 34 33 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (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. 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=3832608. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -531.345664110 A.U. after 16 cycles Convg = 0.1915D-08 -V/T = 2.1300 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3664. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.004719568 0.004719570 0.000000000 2 6 -0.002298566 -0.001841103 0.000170889 3 6 -0.001841103 -0.002298567 -0.000170889 4 6 -0.000608147 -0.000871664 -0.002243650 5 6 -0.000871664 -0.000608148 0.002243650 6 15 -0.000902400 -0.004687630 0.000001489 7 1 -0.000063813 0.000280752 0.000000069 8 1 0.000117436 0.000812450 -0.000200771 9 1 0.000121459 0.000800314 0.000207611 10 15 -0.004687630 -0.000902402 -0.000001489 11 1 0.000280752 -0.000063813 -0.000000069 12 1 0.000812450 0.000117437 0.000200771 13 1 0.000800314 0.000121459 -0.000207611 14 8 0.000389495 0.000499065 0.001258061 15 8 0.000499065 0.000389496 -0.001258061 16 8 0.002600771 0.000932012 -0.000054293 17 8 0.000932012 0.002600771 0.000054293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719570 RMS 0.001669131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002804101 RMS 0.000923300 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.74D-03 DEPred=-3.21D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 2.80D-01 DXNew= 1.4270D+00 8.4148D-01 Trust test= 1.16D+00 RLast= 2.80D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02838 0.02838 0.03028 Eigenvalues --- 0.03044 0.05381 0.05454 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05457 0.05532 0.08256 Eigenvalues --- 0.09969 0.10102 0.10168 0.10408 0.14149 Eigenvalues --- 0.14214 0.14558 0.15471 0.15471 0.15510 Eigenvalues --- 0.15845 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16355 0.24881 0.25000 0.25216 Eigenvalues --- 0.25624 0.25638 0.25638 0.25638 0.25638 Eigenvalues --- 0.26012 1.27821 1.62024 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.30055801D-04 EMin= 2.29999949D-03 Quartic linear search produced a step of 0.01188. Iteration 1 RMS(Cart)= 0.01702611 RMS(Int)= 0.00022690 Iteration 2 RMS(Cart)= 0.00022261 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000644 ClnCor: largest displacement from symmetrization is 1.74D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76804 0.00030 -0.00025 0.00066 0.00128 3.76932 R2 3.76804 0.00030 -0.00025 0.00066 0.00128 3.76932 R3 3.88897 -0.00099 0.00019 -0.00557 -0.00529 3.88368 R4 3.88897 -0.00099 0.00019 -0.00557 -0.00529 3.88368 R5 5.10677 0.00280 0.00165 0.02661 0.02911 5.13588 R6 5.10677 0.00280 0.00165 0.02658 0.02911 5.13588 R7 2.27516 0.00261 -0.00014 0.00109 0.00095 2.27611 R8 2.27516 0.00261 -0.00014 0.00109 0.00095 2.27611 R9 2.27129 0.00129 -0.00018 0.00007 -0.00011 2.27117 R10 2.27129 0.00129 -0.00018 0.00007 -0.00011 2.27117 R11 2.81798 -0.00010 0.00021 0.00019 0.00041 2.81839 R12 2.81142 -0.00022 0.00028 0.00005 0.00033 2.81175 R13 2.81135 -0.00021 0.00028 0.00010 0.00038 2.81173 R14 2.81798 -0.00010 0.00021 0.00019 0.00041 2.81839 R15 2.81142 -0.00022 0.00028 0.00005 0.00033 2.81175 R16 2.81135 -0.00021 0.00028 0.00010 0.00038 2.81173 A1 1.56487 0.00153 -0.00016 0.00538 0.00582 1.57069 A2 1.56420 -0.00003 -0.00008 -0.00056 -0.00088 1.56332 A3 1.56270 0.00012 -0.00009 0.00062 0.00088 1.56358 A4 1.58230 0.00017 0.00012 0.00128 0.00100 1.58330 A5 1.56270 0.00013 -0.00009 0.00064 0.00088 1.56358 A6 1.56420 -0.00003 -0.00008 -0.00053 -0.00088 1.56332 A7 1.58230 0.00017 0.00012 0.00128 0.00100 1.58330 A8 1.57826 -0.00005 0.00009 -0.00004 -0.00019 1.57807 A9 1.57811 -0.00001 0.00008 0.00006 0.00029 1.57840 A10 1.57811 -0.00002 0.00008 0.00002 0.00029 1.57840 A11 1.57826 -0.00005 0.00009 -0.00002 -0.00019 1.57807 A12 1.55372 -0.00187 -0.00008 -0.00795 -0.00782 1.54590 A13 2.14321 0.00014 0.00065 0.00508 0.00556 2.14877 A14 2.10760 -0.00103 0.00046 -0.00523 -0.00472 2.10288 A15 2.10678 -0.00102 0.00046 -0.00516 -0.00462 2.10216 A16 1.66317 0.00068 -0.00068 0.00225 0.00157 1.66473 A17 1.66319 0.00067 -0.00068 0.00223 0.00155 1.66474 A18 1.66307 0.00122 -0.00070 0.00247 0.00174 1.66481 A19 2.14321 0.00014 0.00065 0.00508 0.00556 2.14877 A20 2.10760 -0.00103 0.00046 -0.00523 -0.00472 2.10288 A21 2.10678 -0.00102 0.00046 -0.00516 -0.00462 2.10216 A22 1.66317 0.00068 -0.00068 0.00225 0.00157 1.66473 A23 1.66319 0.00067 -0.00068 0.00223 0.00155 1.66474 A24 1.66307 0.00122 -0.00070 0.00247 0.00174 1.66481 A25 3.14692 0.00207 -0.00026 0.03649 0.03647 3.18338 A26 3.14692 0.00207 -0.00026 0.03649 0.03647 3.18338 A27 3.16889 0.00102 -0.00004 0.01830 0.01848 3.18737 A28 3.17208 0.00076 0.00011 0.01423 0.00870 3.18078 A29 3.14233 -0.00010 0.00000 -0.00179 -0.00182 3.14051 A30 3.14233 -0.00010 0.00000 -0.00179 -0.00182 3.14051 A31 3.10252 -0.00061 -0.00014 -0.01179 -0.01165 3.09087 A32 3.17667 0.00081 -0.00005 0.01446 0.02387 3.20054 D1 3.14021 -0.00005 0.00000 -0.00036 -0.00037 3.13984 D2 -1.03564 0.00004 0.00009 0.00293 0.00290 -1.03274 D3 1.03375 -0.00014 -0.00008 -0.00369 -0.00371 1.03004 D4 1.57593 -0.00002 0.00008 0.00019 0.00050 1.57643 D5 -2.59992 0.00007 0.00017 0.00348 0.00377 -2.59615 D6 -0.53053 -0.00011 0.00000 -0.00315 -0.00283 -0.53336 D7 -1.58019 0.00007 -0.00009 0.00026 0.00052 -1.57967 D8 0.52714 0.00016 0.00000 0.00355 0.00379 0.53093 D9 2.59654 -0.00002 -0.00017 -0.00307 -0.00282 2.59372 D10 -0.00205 0.00001 0.00000 0.00019 0.00027 -0.00178 D11 2.10528 0.00009 0.00009 0.00348 0.00354 2.10882 D12 -2.10851 -0.00009 -0.00008 -0.00314 -0.00307 -2.11158 D13 3.14021 -0.00005 0.00000 -0.00037 -0.00037 3.13984 D14 -1.03564 0.00004 0.00009 0.00292 0.00290 -1.03274 D15 1.03375 -0.00014 -0.00008 -0.00370 -0.00371 1.03004 D16 -1.58019 0.00007 -0.00009 0.00029 0.00052 -1.57967 D17 0.52714 0.00016 0.00000 0.00358 0.00379 0.53093 D18 2.59654 -0.00002 -0.00017 -0.00304 -0.00282 2.59372 D19 1.57593 -0.00002 0.00008 0.00016 0.00050 1.57643 D20 -2.59992 0.00006 0.00017 0.00345 0.00377 -2.59615 D21 -0.53053 -0.00012 0.00000 -0.00317 -0.00283 -0.53336 D22 -0.00205 0.00001 0.00000 0.00019 0.00027 -0.00178 D23 2.10528 0.00009 0.00009 0.00348 0.00354 2.10882 D24 -2.10851 -0.00008 -0.00008 -0.00314 -0.00307 -2.11158 Item Value Threshold Converged? Maximum Force 0.002804 0.002500 NO RMS Force 0.000923 0.001667 YES Maximum Displacement 0.068757 0.010000 NO RMS Displacement 0.017132 0.006667 NO Predicted change in Energy=-2.125960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.156927 0.008901 0.000000 2 6 0 2.151566 0.009007 0.000141 3 6 0 0.157033 2.003539 -0.000141 4 6 0 0.172152 0.023875 2.055044 5 6 0 0.171901 0.024126 -2.055044 6 15 0 0.123103 -2.708678 0.000278 7 1 0 -1.136117 -3.507877 0.002459 8 1 0 0.770821 -3.471779 -1.100640 9 1 0 0.773924 -3.470656 1.100129 10 15 0 -2.560652 -0.024924 -0.000278 11 1 0 -3.359850 -1.284144 -0.002459 12 1 0 -3.323753 0.622793 1.100640 13 1 0 -3.322630 0.625897 -1.100129 14 8 0 0.228415 0.087750 3.253880 15 8 0 0.235776 0.080389 -3.253880 16 8 0 3.354974 0.059389 -0.000786 17 8 0 0.207414 3.206948 0.000786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.994638 0.000000 3 C 1.994638 2.820695 0.000000 4 C 2.055155 2.853231 2.853609 0.000000 5 C 2.055155 2.853609 2.853231 4.110089 0.000000 6 P 2.717790 3.391235 4.712340 3.419257 3.419788 7 H 3.746958 4.814284 5.661091 4.289282 4.291768 8 H 3.701811 3.903082 5.618447 4.747246 3.673002 9 H 3.701120 3.900759 5.617648 3.672293 4.746689 10 P 2.717790 4.712340 3.391235 3.419788 3.419257 11 H 3.746958 5.661091 4.814284 4.291768 4.289282 12 H 3.701811 5.618447 3.903082 3.673002 4.747246 13 H 3.701120 5.617648 3.900759 4.746689 3.672293 14 O 3.255620 3.780413 3.776771 1.201854 5.309606 15 O 3.255620 3.776771 3.780413 5.309606 1.201854 16 O 3.198445 1.204463 3.742533 3.789202 3.788558 17 O 3.198445 3.742533 1.204463 3.788558 3.789202 6 7 8 9 10 6 P 0.000000 7 H 1.491428 0.000000 8 H 1.487911 2.203302 0.000000 9 H 1.487902 2.203298 2.200772 0.000000 10 P 3.795403 3.763013 4.918365 4.919691 0.000000 11 H 3.763013 3.144837 4.801478 4.804646 1.491428 12 H 4.918365 4.801478 6.194892 5.792002 1.487911 13 H 4.919691 4.804646 5.792002 6.197147 1.487902 14 O 4.291506 5.036091 5.650336 4.195053 4.287322 15 O 4.287322 5.036019 4.188151 5.644193 4.291506 16 O 4.255254 5.735442 4.511837 4.509440 5.916227 17 O 5.916227 6.847916 6.792346 6.791162 4.255254 11 12 13 14 15 11 H 0.000000 12 H 2.203302 0.000000 13 H 2.203298 2.200772 0.000000 14 O 5.036019 4.188151 5.644193 0.000000 15 O 5.036091 5.650336 4.195053 6.507768 0.000000 16 O 6.847916 6.792346 6.791162 4.513206 4.506934 17 O 5.735442 4.511837 4.509440 4.506934 4.513206 16 17 16 O 0.000000 17 O 4.451322 0.000000 Stoichiometry C4H6MoO4P2 Framework group C2[C2(Mo),X(C4H6O4P2)] Deg. of freedom 23 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.131602 2 6 0 -0.000065 1.410348 1.542099 3 6 0 0.000065 -1.410348 1.542099 4 6 0 2.055044 0.000478 0.152956 5 6 0 -2.055044 -0.000478 0.152956 6 15 0 0.000000 1.897701 -1.813934 7 1 0 0.002229 1.572417 -3.269456 8 1 0 -1.101064 2.895139 -1.895523 9 1 0 1.099705 2.896862 -1.892534 10 15 0 0.000000 -1.897701 -1.813934 11 1 0 -0.002229 -1.572417 -3.269456 12 1 0 1.101064 -2.895139 -1.895523 13 1 0 -1.099705 -2.896862 -1.892534 14 8 0 3.253881 -0.004729 0.237906 15 8 0 -3.253881 0.004729 0.237906 16 8 0 -0.001112 2.225661 2.428662 17 8 0 0.001112 -2.225661 2.428662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5535222 0.5410618 0.5279633 Standard basis: LANL2MB (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 211 primitive gaussians, 68 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 570.7875722636 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T NBF= 34 33 NBsUse= 67 1.00D-06 NBFU= 34 33 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (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. 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=3832608. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -531.345827517 A.U. after 16 cycles Convg = 0.1778D-08 -V/T = 2.1300 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3658. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 -0.000782272 -0.000782272 0.000000000 2 6 -0.002073787 0.002579678 -0.000152122 3 6 0.002579678 -0.002073786 0.000152122 4 6 0.000498514 0.000877413 -0.001635731 5 6 0.000877413 0.000498515 0.001635731 6 15 -0.000231194 -0.003388430 0.000001969 7 1 -0.000002882 0.000486887 -0.000000953 8 1 0.000048864 0.000681712 -0.000115825 9 1 0.000048208 0.000680808 0.000110013 10 15 -0.003388430 -0.000231195 -0.000001969 11 1 0.000486887 -0.000002882 0.000000953 12 1 0.000681712 0.000048864 0.000115825 13 1 0.000680808 0.000048208 -0.000110013 14 8 -0.000039336 -0.000228202 0.001627566 15 8 -0.000228202 -0.000039337 -0.001627566 16 8 0.001792992 -0.000948973 0.000054233 17 8 -0.000948973 0.001792991 -0.000054233 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388430 RMS 0.001168806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002868017 RMS 0.000812914 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.63D-04 DEPred=-2.13D-04 R= 7.69D-01 SS= 1.41D+00 RLast= 7.74D-02 DXNew= 1.4270D+00 2.3217D-01 Trust test= 7.69D-01 RLast= 7.74D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02818 0.02818 0.02936 Eigenvalues --- 0.03083 0.04494 0.05439 0.05456 0.05456 Eigenvalues --- 0.05456 0.05457 0.05457 0.06161 0.08932 Eigenvalues --- 0.09918 0.10061 0.10206 0.11552 0.14104 Eigenvalues --- 0.14149 0.14455 0.14614 0.15471 0.15471 Eigenvalues --- 0.15888 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16048 0.24794 0.25000 0.25609 Eigenvalues --- 0.25638 0.25638 0.25638 0.25638 0.25977 Eigenvalues --- 0.30766 1.27701 1.61879 1.62060 1.62060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.57171518D-05. DIIS coeffs: 0.79664 0.20336 Iteration 1 RMS(Cart)= 0.01032988 RMS(Int)= 0.00003724 Iteration 2 RMS(Cart)= 0.00004055 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 ClnCor: largest displacement from symmetrization is 4.84D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.76932 -0.00028 -0.00026 -0.00190 -0.00235 3.76697 R2 3.76932 -0.00028 -0.00026 -0.00190 -0.00235 3.76697 R3 3.88368 0.00000 0.00108 -0.00369 -0.00274 3.88094 R4 3.88368 0.00000 0.00108 -0.00368 -0.00274 3.88094 R5 5.13588 0.00154 -0.00592 0.03251 0.02640 5.16228 R6 5.13588 0.00154 -0.00592 0.03252 0.02640 5.16228 R7 2.27611 0.00175 -0.00019 0.00145 0.00126 2.27736 R8 2.27611 0.00175 -0.00019 0.00145 0.00126 2.27736 R9 2.27117 0.00161 0.00002 0.00058 0.00061 2.27178 R10 2.27117 0.00161 0.00002 0.00058 0.00061 2.27178 R11 2.81839 -0.00026 -0.00008 0.00001 -0.00007 2.81832 R12 2.81175 -0.00024 -0.00007 0.00012 0.00005 2.81180 R13 2.81173 -0.00025 -0.00008 0.00014 0.00007 2.81179 R14 2.81839 -0.00026 -0.00008 0.00001 -0.00007 2.81832 R15 2.81175 -0.00024 -0.00007 0.00012 0.00005 2.81180 R16 2.81173 -0.00025 -0.00008 0.00014 0.00007 2.81179 A1 1.57069 -0.00287 -0.00118 -0.00551 -0.00683 1.56386 A2 1.56332 -0.00028 0.00018 -0.00292 -0.00267 1.56065 A3 1.56358 -0.00040 -0.00018 -0.00263 -0.00301 1.56057 A4 1.58330 0.00094 -0.00020 0.00401 0.00389 1.58719 A5 1.56358 -0.00041 -0.00018 -0.00264 -0.00301 1.56057 A6 1.56332 -0.00029 0.00018 -0.00293 -0.00267 1.56065 A7 1.58330 0.00094 -0.00020 0.00401 0.00389 1.58719 A8 1.57807 0.00035 0.00004 0.00274 0.00285 1.58092 A9 1.57840 0.00031 -0.00006 0.00285 0.00283 1.58123 A10 1.57840 0.00032 -0.00006 0.00287 0.00283 1.58123 A11 1.57807 0.00035 0.00004 0.00275 0.00285 1.58092 A12 1.54590 0.00098 0.00159 -0.00250 -0.00096 1.54495 A13 2.14877 -0.00024 -0.00113 0.00454 0.00345 2.15222 A14 2.10288 -0.00075 0.00096 -0.00617 -0.00522 2.09766 A15 2.10216 -0.00074 0.00094 -0.00606 -0.00517 2.09699 A16 1.66473 0.00069 -0.00032 0.00322 0.00291 1.66764 A17 1.66474 0.00069 -0.00032 0.00323 0.00292 1.66765 A18 1.66481 0.00092 -0.00035 0.00363 0.00325 1.66807 A19 2.14877 -0.00024 -0.00113 0.00454 0.00345 2.15222 A20 2.10288 -0.00075 0.00096 -0.00617 -0.00522 2.09766 A21 2.10216 -0.00074 0.00094 -0.00606 -0.00517 2.09699 A22 1.66473 0.00069 -0.00032 0.00322 0.00291 1.66764 A23 1.66474 0.00069 -0.00032 0.00323 0.00292 1.66765 A24 1.66481 0.00092 -0.00035 0.00363 0.00325 1.66807 A25 3.18338 -0.00233 -0.00742 -0.00933 -0.01680 3.16658 A26 3.18338 -0.00233 -0.00742 -0.00933 -0.01680 3.16658 A27 3.18737 -0.00071 -0.00376 0.00245 -0.00135 3.18602 A28 3.18078 -0.00024 -0.00177 0.00392 0.00252 3.18330 A29 3.14051 0.00010 0.00037 0.00021 0.00063 3.14114 A30 3.14051 0.00010 0.00037 0.00021 0.00063 3.14114 A31 3.09087 0.00021 0.00237 -0.00542 -0.00311 3.08776 A32 3.20054 -0.00055 -0.00485 0.00654 -0.00172 3.19883 D1 3.13984 0.00004 0.00008 -0.00002 0.00007 3.13991 D2 -1.03274 0.00007 -0.00059 0.00317 0.00264 -1.03011 D3 1.03004 0.00001 0.00075 -0.00334 -0.00256 1.02748 D4 1.57643 0.00031 -0.00010 0.00283 0.00266 1.57910 D5 -2.59615 0.00034 -0.00077 0.00603 0.00523 -2.59092 D6 -0.53336 0.00028 0.00058 -0.00049 0.00003 -0.53333 D7 -1.57967 -0.00035 -0.00011 -0.00258 -0.00286 -1.58253 D8 0.53093 -0.00032 -0.00077 0.00061 -0.00030 0.53063 D9 2.59372 -0.00038 0.00057 -0.00591 -0.00550 2.58822 D10 -0.00178 0.00000 -0.00005 0.00007 -0.00009 -0.00187 D11 2.10882 0.00003 -0.00072 0.00327 0.00248 2.11129 D12 -2.11158 -0.00003 0.00062 -0.00325 -0.00272 -2.11430 D13 3.13984 0.00004 0.00008 -0.00002 0.00007 3.13991 D14 -1.03274 0.00007 -0.00059 0.00317 0.00264 -1.03011 D15 1.03004 0.00001 0.00075 -0.00334 -0.00256 1.02748 D16 -1.57967 -0.00035 -0.00011 -0.00259 -0.00286 -1.58253 D17 0.53093 -0.00032 -0.00077 0.00060 -0.00030 0.53063 D18 2.59372 -0.00038 0.00057 -0.00591 -0.00550 2.58822 D19 1.57643 0.00032 -0.00010 0.00285 0.00266 1.57910 D20 -2.59615 0.00034 -0.00077 0.00604 0.00523 -2.59092 D21 -0.53336 0.00028 0.00058 -0.00047 0.00003 -0.53333 D22 -0.00178 0.00000 -0.00005 0.00006 -0.00009 -0.00187 D23 2.10882 0.00003 -0.00072 0.00325 0.00248 2.11129 D24 -2.11158 -0.00003 0.00062 -0.00326 -0.00272 -2.11430 Item Value Threshold Converged? Maximum Force 0.002868 0.002500 NO RMS Force 0.000813 0.001667 YES Maximum Displacement 0.031913 0.010000 NO RMS Displacement 0.010188 0.006667 NO Predicted change in Energy=-1.193441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.157712 0.009686 0.000000 2 6 0 2.151095 0.016598 0.000080 3 6 0 0.164623 2.003069 -0.000080 4 6 0 0.178391 0.030691 2.053494 5 6 0 0.178717 0.030365 -2.053494 6 15 0 0.122407 -2.721845 0.000624 7 1 0 -1.134401 -3.524764 0.002853 8 1 0 0.774745 -3.478767 -1.101867 9 1 0 0.777821 -3.477432 1.102204 10 15 0 -2.573819 -0.025621 -0.000624 11 1 0 -3.376738 -1.282428 -0.002853 12 1 0 -3.330741 0.626717 1.101867 13 1 0 -3.329405 0.629793 -1.102204 14 8 0 0.240824 0.096514 3.252240 15 8 0 0.244541 0.092798 -3.252240 16 8 0 3.355737 0.050884 -0.000306 17 8 0 0.198909 3.207710 0.000306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.993395 0.000000 3 C 1.993395 2.809295 0.000000 4 C 2.053705 2.847502 2.847390 0.000000 5 C 2.053705 2.847390 2.847502 4.106988 0.000000 6 P 2.731759 3.408027 4.725103 3.434219 3.434710 7 H 3.763231 4.830708 5.678416 4.309271 4.311819 8 H 3.710006 3.914869 5.624652 4.756914 3.684407 9 H 3.709363 3.912646 5.623782 3.683909 4.756258 10 P 2.731759 4.725103 3.408027 3.434710 3.434219 11 H 3.763231 5.678416 4.830708 4.311819 4.309271 12 H 3.710006 5.624652 3.914869 3.684407 4.756914 13 H 3.709363 5.623782 3.912646 4.756258 3.683909 14 O 3.254461 3.772541 3.770722 1.202175 5.306510 15 O 3.254461 3.770722 3.772541 5.306510 1.202175 16 O 3.198290 1.205129 3.740886 3.783388 3.782784 17 O 3.198290 3.740886 1.205129 3.782784 3.783388 6 7 8 9 10 6 P 0.000000 7 H 1.491392 0.000000 8 H 1.487939 2.206209 0.000000 9 H 1.487937 2.206220 2.204073 0.000000 10 P 3.813038 3.783641 4.934555 4.936063 0.000000 11 H 3.783641 3.171148 4.823540 4.826960 1.491392 12 H 4.934555 4.823540 6.210190 5.807264 1.487939 13 H 4.936063 4.826960 5.807264 6.212730 1.487937 14 O 4.304670 5.056029 5.659148 4.205248 4.303285 15 O 4.303285 5.058050 4.202535 5.656157 4.304670 16 O 4.259396 5.739914 4.509256 4.506683 5.930049 17 O 5.930049 6.863231 6.801129 6.800032 4.259396 11 12 13 14 15 11 H 0.000000 12 H 2.206209 0.000000 13 H 2.206220 2.204073 0.000000 14 O 5.058050 4.202535 5.656157 0.000000 15 O 5.056029 5.659148 4.205248 6.504483 0.000000 16 O 6.863231 6.801129 6.800032 4.503756 4.500708 17 O 5.739914 4.509256 4.506683 4.500708 4.503756 16 17 16 O 0.000000 17 O 4.464427 0.000000 Stoichiometry C4H6MoO4P2 Framework group C2[C2(Mo),X(C4H6O4P2)] Deg. of freedom 23 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.132370 2 6 0 -0.000380 1.404647 1.546792 3 6 0 0.000380 -1.404647 1.546792 4 6 0 2.053494 0.000442 0.161845 5 6 0 -2.053494 -0.000442 0.161845 6 15 0 0.000000 1.906519 -1.824079 7 1 0 0.002334 1.585572 -3.280526 8 1 0 -1.102817 2.902655 -1.898031 9 1 0 1.101253 2.904608 -1.894912 10 15 0 0.000000 -1.906519 -1.824079 11 1 0 -0.002334 -1.585572 -3.280526 12 1 0 1.102817 -2.902655 -1.898031 13 1 0 -1.101253 -2.904608 -1.894912 14 8 0 3.252241 -0.001563 0.252536 15 8 0 -3.252241 0.001563 0.252536 16 8 0 -0.001037 2.232213 2.422846 17 8 0 0.001037 -2.232213 2.422846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5520654 0.5400435 0.5251612 Standard basis: LANL2MB (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 211 primitive gaussians, 68 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 570.5116895637 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T NBF= 34 33 NBsUse= 67 1.00D-06 NBFU= 34 33 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (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. 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=3832608. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -531.345980830 A.U. after 11 cycles Convg = 0.3943D-08 -V/T = 2.1300 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3658. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.000377859 0.000377859 0.000000000 2 6 -0.000865459 0.000256157 -0.000051990 3 6 0.000256157 -0.000865459 0.000051990 4 6 0.000134622 0.000284900 -0.000596411 5 6 0.000284900 0.000134622 0.000596411 6 15 -0.000179428 -0.001911205 0.000003775 7 1 0.000086752 0.000357655 -0.000000247 8 1 -0.000025398 0.000528683 0.000024031 9 1 -0.000028390 0.000527936 -0.000029966 10 15 -0.001911205 -0.000179429 -0.000003775 11 1 0.000357655 0.000086752 0.000000247 12 1 0.000528683 -0.000025398 -0.000024031 13 1 0.000527936 -0.000028390 0.000029966 14 8 0.000025815 -0.000051512 0.001082190 15 8 -0.000051512 0.000025815 -0.001082190 16 8 0.000553138 -0.000072125 0.000020013 17 8 -0.000072125 0.000553138 -0.000020013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911205 RMS 0.000534410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001077624 RMS 0.000331679 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.53D-04 DEPred=-1.19D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 5.04D-02 DXNew= 1.4270D+00 1.5117D-01 Trust test= 1.28D+00 RLast= 5.04D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02747 0.02810 0.02810 Eigenvalues --- 0.03124 0.04334 0.05308 0.05456 0.05456 Eigenvalues --- 0.05456 0.05457 0.05500 0.05624 0.09225 Eigenvalues --- 0.09889 0.10076 0.10187 0.11502 0.11935 Eigenvalues --- 0.14131 0.14149 0.14643 0.15471 0.15471 Eigenvalues --- 0.15901 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16596 0.24784 0.25000 0.25595 Eigenvalues --- 0.25638 0.25638 0.25638 0.25638 0.25987 Eigenvalues --- 0.30269 1.23697 1.62060 1.62060 1.62512 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.92467927D-05. DIIS coeffs: 1.45824 -0.32561 -0.13263 Iteration 1 RMS(Cart)= 0.00576136 RMS(Int)= 0.00001855 Iteration 2 RMS(Cart)= 0.00001703 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001234 ClnCor: largest displacement from symmetrization is 4.42D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.76697 -0.00031 -0.00091 -0.00249 -0.00360 3.76337 R2 3.76697 -0.00031 -0.00091 -0.00249 -0.00360 3.76337 R3 3.88094 0.00049 -0.00196 0.00477 0.00275 3.88369 R4 3.88094 0.00049 -0.00196 0.00478 0.00275 3.88369 R5 5.16228 0.00050 0.01596 0.00065 0.01640 5.17868 R6 5.16228 0.00050 0.01596 0.00066 0.01640 5.17868 R7 2.27736 0.00055 0.00070 0.00017 0.00087 2.27823 R8 2.27736 0.00055 0.00070 0.00017 0.00087 2.27823 R9 2.27178 0.00108 0.00026 0.00072 0.00098 2.27276 R10 2.27178 0.00108 0.00026 0.00072 0.00098 2.27276 R11 2.81832 -0.00027 0.00002 -0.00131 -0.00129 2.81704 R12 2.81180 -0.00030 0.00007 -0.00150 -0.00143 2.81037 R13 2.81179 -0.00030 0.00008 -0.00152 -0.00144 2.81035 R14 2.81832 -0.00027 0.00002 -0.00131 -0.00129 2.81704 R15 2.81180 -0.00030 0.00007 -0.00150 -0.00143 2.81037 R16 2.81179 -0.00030 0.00008 -0.00152 -0.00144 2.81035 A1 1.56386 -0.00032 -0.00236 0.00062 -0.00188 1.56198 A2 1.56065 -0.00010 -0.00134 -0.00071 -0.00199 1.55866 A3 1.56057 -0.00014 -0.00126 -0.00096 -0.00236 1.55821 A4 1.58719 0.00018 0.00192 0.00000 0.00201 1.58920 A5 1.56057 -0.00014 -0.00126 -0.00096 -0.00236 1.55821 A6 1.56065 -0.00010 -0.00134 -0.00072 -0.00199 1.55866 A7 1.58719 0.00018 0.00192 0.00000 0.00201 1.58920 A8 1.58092 0.00013 0.00128 0.00089 0.00225 1.58317 A9 1.58123 0.00011 0.00133 0.00081 0.00214 1.58337 A10 1.58123 0.00011 0.00133 0.00082 0.00214 1.58337 A11 1.58092 0.00013 0.00128 0.00089 0.00225 1.58317 A12 1.54495 -0.00004 -0.00148 -0.00061 -0.00214 1.54281 A13 2.15222 -0.00012 0.00232 -0.00060 0.00178 2.15400 A14 2.09766 -0.00052 -0.00302 -0.00342 -0.00647 2.09119 A15 2.09699 -0.00051 -0.00298 -0.00335 -0.00639 2.09060 A16 1.66764 0.00045 0.00154 0.00321 0.00477 1.67241 A17 1.66765 0.00045 0.00154 0.00321 0.00476 1.67242 A18 1.66807 0.00062 0.00172 0.00335 0.00502 1.67309 A19 2.15222 -0.00012 0.00232 -0.00060 0.00178 2.15400 A20 2.09766 -0.00052 -0.00302 -0.00342 -0.00647 2.09119 A21 2.09699 -0.00051 -0.00298 -0.00335 -0.00639 2.09060 A22 1.66764 0.00045 0.00154 0.00321 0.00477 1.67241 A23 1.66765 0.00045 0.00154 0.00321 0.00476 1.67242 A24 1.66807 0.00062 0.00172 0.00335 0.00502 1.67309 A25 3.16658 -0.00020 -0.00286 0.00260 -0.00032 3.16626 A26 3.16658 -0.00020 -0.00286 0.00260 -0.00032 3.16626 A27 3.18602 -0.00025 0.00183 -0.00454 -0.00276 3.18325 A28 3.18330 -0.00006 0.00231 -0.00167 0.00154 3.18484 A29 3.14114 0.00004 0.00005 0.00062 0.00069 3.14183 A30 3.14114 0.00004 0.00005 0.00062 0.00069 3.14183 A31 3.08776 0.00006 -0.00297 0.00129 -0.00175 3.08601 A32 3.19883 -0.00019 0.00238 -0.00315 -0.00362 3.19520 D1 3.13991 0.00001 -0.00002 0.00006 0.00006 3.13997 D2 -1.03011 0.00004 0.00159 0.00077 0.00239 -1.02772 D3 1.02748 -0.00001 -0.00167 -0.00071 -0.00237 1.02511 D4 1.57910 0.00011 0.00129 0.00076 0.00198 1.58108 D5 -2.59092 0.00013 0.00290 0.00147 0.00432 -2.58661 D6 -0.53333 0.00008 -0.00036 -0.00001 -0.00044 -0.53377 D7 -1.58253 -0.00012 -0.00124 -0.00088 -0.00224 -1.58478 D8 0.53063 -0.00010 0.00037 -0.00018 0.00009 0.53073 D9 2.58822 -0.00015 -0.00289 -0.00166 -0.00467 2.58356 D10 -0.00187 0.00000 0.00000 -0.00001 -0.00008 -0.00195 D11 2.11129 0.00003 0.00161 0.00069 0.00226 2.11355 D12 -2.11430 -0.00002 -0.00165 -0.00079 -0.00250 -2.11680 D13 3.13991 0.00001 -0.00002 0.00007 0.00006 3.13997 D14 -1.03011 0.00004 0.00159 0.00077 0.00239 -1.02772 D15 1.02748 -0.00001 -0.00167 -0.00071 -0.00237 1.02511 D16 -1.58253 -0.00012 -0.00124 -0.00088 -0.00224 -1.58478 D17 0.53063 -0.00010 0.00037 -0.00018 0.00009 0.53073 D18 2.58822 -0.00015 -0.00289 -0.00166 -0.00467 2.58356 D19 1.57910 0.00011 0.00129 0.00077 0.00198 1.58108 D20 -2.59092 0.00013 0.00290 0.00148 0.00432 -2.58661 D21 -0.53333 0.00008 -0.00036 0.00000 -0.00044 -0.53377 D22 -0.00187 0.00000 0.00000 -0.00002 -0.00008 -0.00195 D23 2.11129 0.00003 0.00161 0.00068 0.00226 2.11355 D24 -2.11430 -0.00002 -0.00165 -0.00080 -0.00250 -2.11680 Item Value Threshold Converged? Maximum Force 0.001078 0.002500 YES RMS Force 0.000332 0.001667 YES Maximum Displacement 0.017371 0.010000 NO RMS Displacement 0.005717 0.006667 YES Predicted change in Energy=-3.151330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.157682 0.009656 0.000000 2 6 0 2.149152 0.018434 0.000059 3 6 0 0.166460 2.001126 -0.000059 4 6 0 0.182442 0.035465 2.054847 5 6 0 0.183491 0.034415 -2.054847 6 15 0 0.119338 -2.730515 0.000960 7 1 0 -1.136327 -3.533957 0.003226 8 1 0 0.775762 -3.479623 -1.103421 9 1 0 0.778800 -3.478123 1.104536 10 15 0 -2.582488 -0.028689 -0.000960 11 1 0 -3.385930 -1.284354 -0.003226 12 1 0 -3.331597 0.627734 1.103421 13 1 0 -3.330097 0.630772 -1.104536 14 8 0 0.249003 0.100771 3.253921 15 8 0 0.248797 0.100977 -3.253921 16 8 0 3.354233 0.053479 0.000314 17 8 0 0.201504 3.206206 -0.000314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.991489 0.000000 3 C 1.991489 2.803950 0.000000 4 C 2.055159 2.844362 2.843716 0.000000 5 C 2.055159 2.843716 2.844362 4.109695 0.000000 6 P 2.740439 3.417143 4.731875 3.445733 3.446056 7 H 3.772488 4.838787 5.686335 4.323086 4.325606 8 H 3.711419 3.916666 5.623812 4.762618 3.688423 9 H 3.710847 3.914542 5.622922 3.688364 4.761724 10 P 2.740439 4.731875 3.417143 3.446056 3.445733 11 H 3.772488 5.686335 4.838787 4.325606 4.323086 12 H 3.711419 5.623812 3.916666 3.688423 4.762618 13 H 3.710847 5.622922 3.914542 4.761724 3.688364 14 O 3.256477 3.768948 3.769158 1.202694 5.309588 15 O 3.256477 3.769158 3.768948 5.309588 1.202694 16 O 3.196850 1.205590 3.735669 3.779112 3.778578 17 O 3.196850 3.735669 1.205590 3.778578 3.779112 6 7 8 9 10 6 P 0.000000 7 H 1.490711 0.000000 8 H 1.487183 2.209910 0.000000 9 H 1.487174 2.209912 2.207960 0.000000 10 P 3.820960 3.791873 4.939859 4.941556 0.000000 11 H 3.791873 3.181425 4.832112 4.835776 1.490711 12 H 4.939859 4.832112 6.213769 5.809770 1.487183 13 H 4.941556 4.835776 5.809770 6.216594 1.487174 14 O 4.314481 5.069260 5.664197 4.208209 4.316058 15 O 4.316058 5.073492 4.209873 5.664539 4.314481 16 O 4.267922 5.747593 4.511047 4.508256 5.937290 17 O 5.937290 6.871652 6.800509 6.799575 4.267922 11 12 13 14 15 11 H 0.000000 12 H 2.209910 0.000000 13 H 2.209912 2.207960 0.000000 14 O 5.073492 4.209873 5.664539 0.000000 15 O 5.069260 5.664197 4.208209 6.507842 0.000000 16 O 6.871652 6.800509 6.799575 4.497849 4.498448 17 O 5.747593 4.511047 4.508256 4.498448 4.497849 16 17 16 O 0.000000 17 O 4.458631 0.000000 Stoichiometry C4H6MoO4P2 Framework group C2[C2(Mo),X(C4H6O4P2)] Deg. of freedom 23 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.132618 2 6 0 -0.000372 1.401975 1.547007 3 6 0 0.000372 -1.401975 1.547007 4 6 0 2.054848 -0.000110 0.168375 5 6 0 -2.054848 0.000110 0.168375 6 15 0 0.000372 1.910480 -1.832089 7 1 0 0.002737 1.590710 -3.288098 8 1 0 -1.104315 2.904001 -1.897627 9 1 0 1.103642 2.905768 -1.894418 10 15 0 -0.000372 -1.910480 -1.832089 11 1 0 -0.002737 -1.590710 -3.288098 12 1 0 1.104315 -2.904001 -1.897627 13 1 0 -1.103642 -2.905768 -1.894418 14 8 0 3.253921 0.001147 0.261619 15 8 0 -3.253921 -0.001147 0.261619 16 8 0 -0.000372 2.229315 2.423907 17 8 0 0.000372 -2.229315 2.423907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5515198 0.5384341 0.5236923 Standard basis: LANL2MB (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 211 primitive gaussians, 68 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 570.2920737232 Hartrees. NAtoms= 17 NActive= 17 NUniq= 9 SFac= 2.68D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T NBF= 34 33 NBsUse= 67 1.00D-06 NBFU= 34 33 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (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=3832608. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -531.346011238 A.U. after 11 cycles Convg = 0.1911D-08 -V/T = 2.1301 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4659 LenC2= 476 LenP2D= 3658. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 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 0.000014805 0.000014805 0.000000000 2 6 0.000274928 0.000090508 0.000060787 3 6 0.000090508 0.000274928 -0.000060787 4 6 -0.000140828 -0.000251486 -0.000070470 5 6 -0.000251486 -0.000140828 0.000070470 6 15 -0.000050117 -0.000162990 0.000002473 7 1 0.000079362 0.000047127 0.000000043 8 1 -0.000017940 0.000087588 0.000035082 9 1 -0.000019253 0.000083830 -0.000036062 10 15 -0.000162990 -0.000050117 -0.000002473 11 1 0.000047127 0.000079362 -0.000000043 12 1 0.000087588 -0.000017940 -0.000035082 13 1 0.000083830 -0.000019253 0.000036062 14 8 0.000058275 0.000109960 -0.000021324 15 8 0.000109960 0.000058275 0.000021324 16 8 -0.000147665 -0.000056105 -0.000019401 17 8 -0.000056105 -0.000147665 0.000019401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274928 RMS 0.000103380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000249129 RMS 0.000075910 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.04D-05 DEPred=-3.15D-05 R= 9.65D-01 SS= 1.41D+00 RLast= 3.37D-02 DXNew= 1.4270D+00 1.0100D-01 Trust test= 9.65D-01 RLast= 3.37D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02583 0.02814 0.02814 Eigenvalues --- 0.03174 0.04104 0.05265 0.05456 0.05456 Eigenvalues --- 0.05457 0.05458 0.05484 0.06455 0.09168 Eigenvalues --- 0.09865 0.10072 0.10186 0.10844 0.11708 Eigenvalues --- 0.14112 0.14149 0.14668 0.15471 0.15471 Eigenvalues --- 0.15891 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.17096 0.24813 0.25000 0.25539 Eigenvalues --- 0.25638 0.25638 0.25638 0.25638 0.25821 Eigenvalues --- 0.30206 1.25046 1.62060 1.62060 1.62406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.24522696D-06. DIIS coeffs: 0.87026 0.21888 -0.06054 -0.02861 Iteration 1 RMS(Cart)= 0.00129980 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 ClnCor: largest displacement from symmetrization is 2.66D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.76337 0.00013 0.00029 0.00037 0.00079 3.76416 R2 3.76337 0.00013 0.00029 0.00037 0.00079 3.76416 R3 3.88369 -0.00010 -0.00075 0.00044 -0.00029 3.88340 R4 3.88369 -0.00010 -0.00075 0.00043 -0.00029 3.88340 R5 5.17868 -0.00005 0.00106 -0.00132 -0.00014 5.17854 R6 5.17868 -0.00006 0.00106 -0.00133 -0.00014 5.17854 R7 2.27823 -0.00015 0.00003 -0.00009 -0.00007 2.27817 R8 2.27823 -0.00015 0.00003 -0.00009 -0.00007 2.27817 R9 2.27276 -0.00001 -0.00008 0.00011 0.00004 2.27280 R10 2.27276 -0.00001 -0.00008 0.00011 0.00004 2.27280 R11 2.81704 -0.00009 0.00017 -0.00060 -0.00043 2.81661 R12 2.81037 -0.00008 0.00020 -0.00060 -0.00040 2.80997 R13 2.81035 -0.00008 0.00020 -0.00061 -0.00040 2.80995 R14 2.81704 -0.00009 0.00017 -0.00060 -0.00043 2.81661 R15 2.81037 -0.00008 0.00020 -0.00060 -0.00040 2.80997 R16 2.81035 -0.00008 0.00020 -0.00061 -0.00040 2.80995 A1 1.56198 -0.00004 -0.00020 0.00010 0.00000 1.56198 A2 1.55866 0.00002 0.00000 0.00015 0.00010 1.55877 A3 1.55821 0.00008 0.00006 0.00048 0.00061 1.55882 A4 1.58920 -0.00003 0.00012 -0.00021 -0.00016 1.58904 A5 1.55821 0.00008 0.00006 0.00048 0.00061 1.55882 A6 1.55866 0.00002 0.00000 0.00015 0.00010 1.55877 A7 1.58920 -0.00003 0.00012 -0.00021 -0.00016 1.58904 A8 1.58317 -0.00005 -0.00004 -0.00031 -0.00039 1.58278 A9 1.58337 -0.00004 -0.00002 -0.00032 -0.00033 1.58304 A10 1.58337 -0.00005 -0.00002 -0.00033 -0.00033 1.58304 A11 1.58317 -0.00005 -0.00004 -0.00031 -0.00039 1.58278 A12 1.54281 0.00010 -0.00003 0.00032 0.00032 1.54313 A13 2.15400 0.00005 0.00024 0.00002 0.00024 2.15424 A14 2.09119 -0.00008 0.00024 -0.00108 -0.00084 2.09035 A15 2.09060 -0.00007 0.00024 -0.00102 -0.00077 2.08983 A16 1.67241 0.00003 -0.00031 0.00092 0.00061 1.67302 A17 1.67242 0.00003 -0.00031 0.00091 0.00060 1.67302 A18 1.67309 0.00008 -0.00031 0.00090 0.00058 1.67367 A19 2.15400 0.00005 0.00024 0.00002 0.00024 2.15424 A20 2.09119 -0.00008 0.00024 -0.00108 -0.00084 2.09035 A21 2.09060 -0.00007 0.00024 -0.00102 -0.00077 2.08983 A22 1.67241 0.00003 -0.00031 0.00092 0.00061 1.67302 A23 1.67242 0.00003 -0.00031 0.00091 0.00060 1.67302 A24 1.67309 0.00008 -0.00031 0.00090 0.00058 1.67367 A25 3.16626 -0.00012 -0.00041 -0.00127 -0.00164 3.16461 A26 3.16626 -0.00012 -0.00041 -0.00127 -0.00164 3.16461 A27 3.18325 0.00025 0.00077 0.00293 0.00373 3.18698 A28 3.18484 0.00013 0.00027 0.00153 0.00106 3.18590 A29 3.14183 -0.00003 -0.00009 -0.00042 -0.00052 3.14131 A30 3.14183 -0.00003 -0.00009 -0.00042 -0.00052 3.14131 A31 3.08601 -0.00011 -0.00038 -0.00125 -0.00159 3.08442 A32 3.19520 0.00020 0.00100 0.00236 0.00493 3.20013 D1 3.13997 -0.00002 -0.00001 -0.00009 -0.00011 3.13986 D2 -1.02772 -0.00001 0.00001 0.00020 0.00019 -1.02753 D3 1.02511 -0.00003 -0.00003 -0.00044 -0.00047 1.02465 D4 1.58108 -0.00004 -0.00001 -0.00023 -0.00020 1.58088 D5 -2.58661 -0.00003 0.00001 0.00006 0.00010 -2.58651 D6 -0.53377 -0.00005 -0.00002 -0.00058 -0.00056 -0.53433 D7 -1.58478 0.00006 0.00005 0.00038 0.00050 -1.58428 D8 0.53073 0.00007 0.00007 0.00067 0.00079 0.53152 D9 2.58356 0.00004 0.00003 0.00003 0.00014 2.58369 D10 -0.00195 0.00000 0.00001 0.00008 0.00011 -0.00184 D11 2.11355 0.00001 0.00003 0.00038 0.00041 2.11396 D12 -2.11680 -0.00001 -0.00001 -0.00027 -0.00025 -2.11705 D13 3.13997 -0.00002 -0.00001 -0.00009 -0.00011 3.13986 D14 -1.02772 -0.00001 0.00001 0.00020 0.00019 -1.02753 D15 1.02511 -0.00003 -0.00003 -0.00044 -0.00047 1.02465 D16 -1.58478 0.00006 0.00005 0.00039 0.00050 -1.58428 D17 0.53073 0.00007 0.00007 0.00068 0.00079 0.53152 D18 2.58356 0.00004 0.00003 0.00003 0.00014 2.58369 D19 1.58108 -0.00004 -0.00001 -0.00024 -0.00020 1.58088 D20 -2.58661 -0.00003 0.00001 0.00006 0.00010 -2.58651 D21 -0.53377 -0.00005 -0.00002 -0.00059 -0.00056 -0.53433 D22 -0.00195 0.00000 0.00001 0.00008 0.00011 -0.00184 D23 2.11355 0.00001 0.00003 0.00038 0.00041 2.11396 D24 -2.11680 -0.00001 -0.00001 -0.00027 -0.00025 -2.11705 Item Value Threshold Converged? Maximum Force 0.000249 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.004836 0.010000 YES RMS Displacement 0.001396 0.006667 YES Predicted change in Energy=-2.001525D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9915 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.9915 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.0552 -DE/DX = -0.0001 ! ! R4 R(1,5) 2.0552 -DE/DX = -0.0001 ! ! R5 R(1,6) 2.7404 -DE/DX = -0.0001 ! ! R6 R(1,10) 2.7404 -DE/DX = -0.0001 ! ! R7 R(2,16) 1.2056 -DE/DX = -0.0001 ! ! R8 R(3,17) 1.2056 -DE/DX = -0.0001 ! ! R9 R(4,14) 1.2027 -DE/DX = 0.0 ! ! R10 R(5,15) 1.2027 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4907 -DE/DX = -0.0001 ! ! R12 R(6,8) 1.4872 -DE/DX = -0.0001 ! ! R13 R(6,9) 1.4872 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.4907 -DE/DX = -0.0001 ! ! R15 R(10,12) 1.4872 -DE/DX = -0.0001 ! ! R16 R(10,13) 1.4872 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 89.4949 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.3049 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.2791 -DE/DX = 0.0001 ! ! A4 A(2,1,6) 91.0542 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.2791 -DE/DX = 0.0001 ! ! A6 A(3,1,5) 89.3049 -DE/DX = 0.0 ! ! A7 A(3,1,10) 91.0542 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.7091 -DE/DX = -0.0001 ! ! A9 A(4,1,10) 90.7204 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.7204 -DE/DX = 0.0 ! ! A11 A(5,1,10) 90.7091 -DE/DX = -0.0001 ! ! A12 A(6,1,10) 88.3966 -DE/DX = 0.0001 ! ! A13 A(1,6,7) 123.415 -DE/DX = 0.0 ! ! A14 A(1,6,8) 119.8165 -DE/DX = -0.0001 ! ! A15 A(1,6,9) 119.7826 -DE/DX = -0.0001 ! ! A16 A(7,6,8) 95.822 -DE/DX = 0.0 ! ! A17 A(7,6,9) 95.8225 -DE/DX = 0.0 ! ! A18 A(8,6,9) 95.8609 -DE/DX = 0.0001 ! ! A19 A(1,10,11) 123.415 -DE/DX = 0.0 ! ! A20 A(1,10,12) 119.8165 -DE/DX = -0.0001 ! ! A21 A(1,10,13) 119.7826 -DE/DX = -0.0001 ! ! A22 A(11,10,12) 95.822 -DE/DX = 0.0 ! ! A23 A(11,10,13) 95.8225 -DE/DX = 0.0 ! ! A24 A(12,10,13) 95.8609 -DE/DX = 0.0001 ! ! A25 L(1,2,16,6,-1) 181.4132 -DE/DX = -0.0001 ! ! A26 L(1,3,17,10,-1) 181.4132 -DE/DX = -0.0001 ! ! A27 L(1,4,14,6,-1) 182.3871 -DE/DX = 0.0002 ! ! A28 L(1,5,15,6,-1) 182.4778 -DE/DX = 0.0001 ! ! A29 L(1,2,16,6,-2) 180.0139 -DE/DX = 0.0 ! ! A30 L(1,3,17,10,-2) 180.0139 -DE/DX = 0.0 ! ! A31 L(1,4,14,6,-2) 176.8153 -DE/DX = -0.0001 ! ! A32 L(1,5,15,6,-2) 183.0716 -DE/DX = 0.0002 ! ! D1 D(2,1,6,7) 179.9068 -DE/DX = 0.0 ! ! D2 D(2,1,6,8) -58.8839 -DE/DX = 0.0 ! ! D3 D(2,1,6,9) 58.7347 -DE/DX = 0.0 ! ! D4 D(4,1,6,7) 90.5891 -DE/DX = 0.0 ! ! D5 D(4,1,6,8) -148.2016 -DE/DX = 0.0 ! ! D6 D(4,1,6,9) -30.583 -DE/DX = 0.0 ! ! D7 D(5,1,6,7) -90.801 -DE/DX = 0.0001 ! ! D8 D(5,1,6,8) 30.4083 -DE/DX = 0.0001 ! ! D9 D(5,1,6,9) 148.0269 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) -0.1117 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 121.0976 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -121.2839 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) 179.9068 -DE/DX = 0.0 ! ! D14 D(3,1,10,12) -58.8839 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) 58.7347 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) -90.801 -DE/DX = 0.0001 ! ! D17 D(4,1,10,12) 30.4083 -DE/DX = 0.0001 ! ! D18 D(4,1,10,13) 148.0269 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 90.5891 -DE/DX = 0.0 ! ! D20 D(5,1,10,12) -148.2016 -DE/DX = 0.0 ! ! D21 D(5,1,10,13) -30.583 -DE/DX = -0.0001 ! ! D22 D(6,1,10,11) -0.1117 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 121.0976 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -121.2839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.157682 0.009656 0.000000 2 6 0 2.149152 0.018434 0.000059 3 6 0 0.166460 2.001126 -0.000059 4 6 0 0.182442 0.035465 2.054847 5 6 0 0.183491 0.034415 -2.054847 6 15 0 0.119338 -2.730515 0.000960 7 1 0 -1.136327 -3.533957 0.003226 8 1 0 0.775762 -3.479623 -1.103421 9 1 0 0.778800 -3.478123 1.104536 10 15 0 -2.582488 -0.028689 -0.000960 11 1 0 -3.385930 -1.284354 -0.003226 12 1 0 -3.331597 0.627734 1.103421 13 1 0 -3.330097 0.630772 -1.104536 14 8 0 0.249003 0.100771 3.253921 15 8 0 0.248797 0.100977 -3.253921 16 8 0 3.354233 0.053479 0.000314 17 8 0 0.201504 3.206206 -0.000314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.991489 0.000000 3 C 1.991489 2.803950 0.000000 4 C 2.055159 2.844362 2.843716 0.000000 5 C 2.055159 2.843716 2.844362 4.109695 0.000000 6 P 2.740439 3.417143 4.731875 3.445733 3.446056 7 H 3.772488 4.838787 5.686335 4.323086 4.325606 8 H 3.711419 3.916666 5.623812 4.762618 3.688423 9 H 3.710847 3.914542 5.622922 3.688364 4.761724 10 P 2.740439 4.731875 3.417143 3.446056 3.445733 11 H 3.772488 5.686335 4.838787 4.325606 4.323086 12 H 3.711419 5.623812 3.916666 3.688423 4.762618 13 H 3.710847 5.622922 3.914542 4.761724 3.688364 14 O 3.256477 3.768948 3.769158 1.202694 5.309588 15 O 3.256477 3.769158 3.768948 5.309588 1.202694 16 O 3.196850 1.205590 3.735669 3.779112 3.778578 17 O 3.196850 3.735669 1.205590 3.778578 3.779112 6 7 8 9 10 6 P 0.000000 7 H 1.490711 0.000000 8 H 1.487183 2.209910 0.000000 9 H 1.487174 2.209912 2.207960 0.000000 10 P 3.820960 3.791873 4.939859 4.941556 0.000000 11 H 3.791873 3.181425 4.832112 4.835776 1.490711 12 H 4.939859 4.832112 6.213769 5.809770 1.487183 13 H 4.941556 4.835776 5.809770 6.216594 1.487174 14 O 4.314481 5.069260 5.664197 4.208209 4.316058 15 O 4.316058 5.073492 4.209873 5.664539 4.314481 16 O 4.267922 5.747593 4.511047 4.508256 5.937290 17 O 5.937290 6.871652 6.800509 6.799575 4.267922 11 12 13 14 15 11 H 0.000000 12 H 2.209910 0.000000 13 H 2.209912 2.207960 0.000000 14 O 5.073492 4.209873 5.664539 0.000000 15 O 5.069260 5.664197 4.208209 6.507842 0.000000 16 O 6.871652 6.800509 6.799575 4.497849 4.498448 17 O 5.747593 4.511047 4.508256 4.498448 4.497849 16 17 16 O 0.000000 17 O 4.458631 0.000000 Stoichiometry C4H6MoO4P2 Framework group C2[C2(Mo),X(C4H6O4P2)] Deg. of freedom 23 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.132618 2 6 0 -0.000372 1.401975 1.547007 3 6 0 0.000372 -1.401975 1.547007 4 6 0 2.054848 -0.000110 0.168375 5 6 0 -2.054848 0.000110 0.168375 6 15 0 0.000372 1.910480 -1.832089 7 1 0 0.002737 1.590710 -3.288098 8 1 0 -1.104315 2.904001 -1.897627 9 1 0 1.103642 2.905768 -1.894418 10 15 0 -0.000372 -1.910480 -1.832089 11 1 0 -0.002737 -1.590710 -3.288098 12 1 0 1.104315 -2.904001 -1.897627 13 1 0 -1.103642 -2.905768 -1.894418 14 8 0 3.253921 0.001147 0.261619 15 8 0 -3.253921 -0.001147 0.261619 16 8 0 -0.000372 2.229315 2.423907 17 8 0 0.000372 -2.229315 2.423907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5515198 0.5384341 0.5236923 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.01417 -19.01414 -18.98994 -18.98994 -10.07105 Alpha occ. eigenvalues -- -10.07105 -10.06029 -10.05998 -2.34271 -1.37559 Alpha occ. eigenvalues -- -1.37496 -1.37349 -1.05483 -1.05462 -1.03530 Alpha occ. eigenvalues -- -1.03502 -0.68302 -0.67969 -0.49001 -0.46484 Alpha occ. eigenvalues -- -0.46239 -0.45626 -0.42083 -0.41469 -0.41390 Alpha occ. eigenvalues -- -0.40929 -0.36506 -0.35884 -0.35605 -0.35536 Alpha occ. eigenvalues -- -0.35305 -0.34219 -0.34062 -0.33693 -0.33068 Alpha occ. eigenvalues -- -0.32770 -0.32704 -0.29648 -0.29367 -0.29128 Alpha occ. eigenvalues -- -0.13274 -0.13111 -0.12621 Alpha virt. eigenvalues -- 0.02773 0.03654 0.05793 0.08037 0.09336 Alpha virt. eigenvalues -- 0.10019 0.11737 0.12983 0.13166 0.14396 Alpha virt. eigenvalues -- 0.14702 0.15038 0.15184 0.17618 0.18826 Alpha virt. eigenvalues -- 0.22611 0.23505 0.26530 0.28890 0.38249 Alpha virt. eigenvalues -- 0.62161 0.62764 0.66572 0.67784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.139585 0.332294 0.332294 0.307342 0.307342 0.015992 2 C 0.332294 4.997388 0.000027 -0.000300 -0.000307 -0.002356 3 C 0.332294 0.000027 4.997388 -0.000307 -0.000300 -0.001171 4 C 0.307342 -0.000300 -0.000307 5.018369 -0.000577 -0.002660 5 C 0.307342 -0.000307 -0.000300 -0.000577 5.018369 -0.002667 6 P 0.015992 -0.002356 -0.001171 -0.002660 -0.002667 4.298024 7 H -0.010433 0.000016 0.000000 -0.000002 -0.000002 0.345181 8 H -0.015771 -0.000127 0.000000 0.000018 -0.000392 0.350210 9 H -0.015786 -0.000128 0.000000 -0.000391 0.000018 0.350223 10 P 0.015992 -0.001171 -0.002356 -0.002667 -0.002660 -0.008967 11 H -0.010433 0.000000 0.000016 -0.000002 -0.000002 -0.001279 12 H -0.015771 0.000000 -0.000127 -0.000392 0.000018 0.000100 13 H -0.015786 0.000000 -0.000128 0.000018 -0.000391 0.000100 14 O -0.012695 -0.000154 -0.000153 0.493922 0.000000 -0.000232 15 O -0.012695 -0.000153 -0.000154 0.000000 0.493922 -0.000230 16 O -0.012509 0.492559 -0.000198 -0.000162 -0.000162 -0.000297 17 O -0.012509 -0.000198 0.492559 -0.000162 -0.000162 0.000003 7 8 9 10 11 12 1 Mo -0.010433 -0.015771 -0.015786 0.015992 -0.010433 -0.015771 2 C 0.000016 -0.000127 -0.000128 -0.001171 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.002356 0.000016 -0.000127 4 C -0.000002 0.000018 -0.000391 -0.002667 -0.000002 -0.000392 5 C -0.000002 -0.000392 0.000018 -0.002660 -0.000002 0.000018 6 P 0.345181 0.350210 0.350223 -0.008967 -0.001279 0.000100 7 H 0.575281 -0.011103 -0.011101 -0.001279 0.000454 -0.000001 8 H -0.011103 0.568055 -0.011058 0.000100 -0.000001 0.000000 9 H -0.011101 -0.011058 0.568041 0.000100 -0.000001 0.000000 10 P -0.001279 0.000100 0.000100 4.298024 0.345181 0.350210 11 H 0.000454 -0.000001 -0.000001 0.345181 0.575281 -0.011103 12 H -0.000001 0.000000 0.000000 0.350210 -0.011103 0.568055 13 H -0.000001 0.000000 0.000000 0.350223 -0.011101 -0.011058 14 O 0.000000 0.000000 0.000014 -0.000230 0.000000 0.000014 15 O 0.000000 0.000014 0.000000 -0.000232 0.000000 0.000000 16 O 0.000000 0.000003 0.000003 0.000003 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 -0.000297 0.000000 0.000003 13 14 15 16 17 1 Mo -0.015786 -0.012695 -0.012695 -0.012509 -0.012509 2 C 0.000000 -0.000154 -0.000153 0.492559 -0.000198 3 C -0.000128 -0.000153 -0.000154 -0.000198 0.492559 4 C 0.000018 0.493922 0.000000 -0.000162 -0.000162 5 C -0.000391 0.000000 0.493922 -0.000162 -0.000162 6 P 0.000100 -0.000232 -0.000230 -0.000297 0.000003 7 H -0.000001 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000014 0.000003 0.000000 9 H 0.000000 0.000014 0.000000 0.000003 0.000000 10 P 0.350223 -0.000230 -0.000232 0.000003 -0.000297 11 H -0.011101 0.000000 0.000000 0.000000 0.000000 12 H -0.011058 0.000014 0.000000 0.000000 0.000003 13 H 0.568041 0.000000 0.000014 0.000000 0.000003 14 O 0.000000 7.625663 0.000000 0.000000 0.000000 15 O 0.000014 0.000000 7.625663 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.640075 0.000001 17 O 0.000003 0.000000 0.000000 0.000001 7.640075 Mulliken atomic charges: 1 1 Mo -0.316451 2 C 0.182609 3 C 0.182609 4 C 0.187952 5 C 0.187952 6 P -0.339974 7 H 0.112988 8 H 0.120052 9 H 0.120065 10 P -0.339974 11 H 0.112988 12 H 0.120052 13 H 0.120065 14 O -0.106151 15 O -0.106151 16 O -0.119316 17 O -0.119316 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo -0.316451 2 C 0.182609 3 C 0.182609 4 C 0.187952 5 C 0.187952 6 P 0.013131 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 P 0.013131 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.106151 15 O -0.106151 16 O -0.119316 17 O -0.119316 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2326.4530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -5.8794 Tot= 5.8794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2211 YY= -81.2127 ZZ= -83.5637 XY= -0.0018 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5553 YY= 5.4532 ZZ= 3.1021 XY= -0.0018 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.7217 XYY= 0.0000 XXY= 0.0000 XXZ= 6.6624 XZZ= 0.0000 YZZ= 0.0000 YYZ= -27.4449 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1102.1832 YYYY= -1167.8170 ZZZZ= -1214.5931 XXXY= -0.2180 XXXZ= 0.0000 YYYX= -0.0834 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -349.4116 XXZZ= -366.9172 YYZZ= -402.0257 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0405 N-N= 5.702920737232D+02 E-N=-2.359804117643D+03 KE= 4.701946052203D+02 Symmetry A KE= 2.357504072254D+02 Symmetry B KE= 2.344441979949D+02 Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\LANL2MB\C4H6Mo1O4P2\CSY07\08-Feb-2010\ 0\\# opt=loose b3lyp/lanl2mb geom=connectivity\\Mo(CO)4(L)2 cis opt 1\ \0,1\Mo,0.1576824379,0.0096561798,0.\C,2.1491522614,0.0184339741,0.000 0589034\C,0.1664595673,2.0011260062,-0.0000589034\C,0.1824417388,0.035 4647182,2.0548474855\C,0.1834909681,0.0344154892,-2.0548474855\P,0.119 338178,-2.7305147453,0.0009601406\H,-1.1363269758,-3.5339566966,0.0032 260462\H,0.7757616777,-3.4796227809,-1.1034214481\H,0.7787999131,-3.47 81226173,1.1045358223\P,-2.5824884743,-0.028688995,-0.0009601406\H,-3. 3859300064,-1.2843544171,-0.0032260462\H,-3.331596729,0.6277342545,1.1 034214481\H,-3.3300965665,0.6307724904,-1.1045358223\O,0.2490030369,0. 1007706232,3.2539211882\O,0.2487968509,0.1009768091,-3.2539211882\O,3. 3542325204,0.0534787732,0.0003135085\O,0.2015039641,3.2062062768,-0.00 03135085\\Version=EM64L-GDVRevH.01\State=1-A\HF=-531.3460112\RMSD=1.91 1e-09\RMSF=1.034e-04\Dipole=-1.6356264,-1.635627,0.\Quadrupole=3.18031 99,3.1803193,-6.3606393,-0.8739847,0.0013394,-0.0013394\PG=C02 [C2(Mo1 ),X(C4H6O4P2)]\\@ The archive entry for this job was punched. SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 2 minutes 35.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Mon Feb 8 16:12:22 2010.