Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3499850.cx1/Gau-7499.inp -scrdir=/tmp/pbs.3499850.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 7500. 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/transoptb.chk --------------------------------------------------------------------- # b3lyp/lanl2dz geom=connectivity opt freq int=ultrafine scf=conver=9 --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Mo(CO)4(PCl3)2 trans opt 2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0.03819 0.00024 C 0.00003 -2.07034 -0.00054 C 0.00003 2.14723 0.0009 C 0.00001 0.02885 2.1091 O -0.00008 -3.26272 -0.00103 O -0.00005 0.01952 3.30123 O -0.00007 3.33929 0.00127 C 0.00005 0.03026 -2.10863 O 0.00004 0.02174 -3.30077 P -2.47969 0.00981 0.00006 P 2.47969 0.00981 0.00008 Cl 3.74233 2.05509 -0.00227 Cl 3.62891 -1.08307 -1.80679 Cl 3.62989 -1.07958 1.80841 Cl -3.74232 2.05509 -0.0018 Cl -3.62985 -1.07999 1.80816 Cl -3.62894 -1.08266 -1.80704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1085 estimate D2E/DX2 ! ! R2 R(1,3) 2.109 estimate D2E/DX2 ! ! R3 R(1,4) 2.1089 estimate D2E/DX2 ! ! R4 R(1,8) 2.1089 estimate D2E/DX2 ! ! R5 R(1,10) 2.4799 estimate D2E/DX2 ! ! R6 R(1,11) 2.4798 estimate D2E/DX2 ! ! R7 R(2,5) 1.1924 estimate D2E/DX2 ! ! R8 R(3,7) 1.1921 estimate D2E/DX2 ! ! R9 R(4,6) 1.1922 estimate D2E/DX2 ! ! R10 R(8,9) 1.1922 estimate D2E/DX2 ! ! R11 R(10,15) 2.4036 estimate D2E/DX2 ! ! R12 R(10,16) 2.4041 estimate D2E/DX2 ! ! R13 R(10,17) 2.4041 estimate D2E/DX2 ! ! R14 R(11,12) 2.4036 estimate D2E/DX2 ! ! R15 R(11,13) 2.4041 estimate D2E/DX2 ! ! R16 R(11,14) 2.4041 estimate D2E/DX2 ! ! A1 A(2,1,4) 89.7674 estimate D2E/DX2 ! ! A2 A(2,1,8) 89.7634 estimate D2E/DX2 ! ! A3 A(2,1,10) 89.3451 estimate D2E/DX2 ! ! A4 A(2,1,11) 89.3436 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.2357 estimate D2E/DX2 ! ! A6 A(3,1,8) 90.2335 estimate D2E/DX2 ! ! A7 A(3,1,10) 90.6564 estimate D2E/DX2 ! ! A8 A(3,1,11) 90.6549 estimate D2E/DX2 ! ! A9 A(4,1,10) 90.0013 estimate D2E/DX2 ! ! A10 A(4,1,11) 90.0007 estimate D2E/DX2 ! ! A11 A(8,1,10) 89.9945 estimate D2E/DX2 ! ! A12 A(8,1,11) 89.9928 estimate D2E/DX2 ! ! A13 A(1,10,15) 121.033 estimate D2E/DX2 ! ! A14 A(1,10,16) 118.9153 estimate D2E/DX2 ! ! A15 A(1,10,17) 118.8982 estimate D2E/DX2 ! ! A16 A(15,10,16) 97.7581 estimate D2E/DX2 ! ! A17 A(15,10,17) 97.7572 estimate D2E/DX2 ! ! A18 A(16,10,17) 97.5059 estimate D2E/DX2 ! ! A19 A(1,11,12) 121.0331 estimate D2E/DX2 ! ! A20 A(1,11,13) 118.897 estimate D2E/DX2 ! ! A21 A(1,11,14) 118.9166 estimate D2E/DX2 ! ! A22 A(12,11,13) 97.7569 estimate D2E/DX2 ! ! A23 A(12,11,14) 97.7583 estimate D2E/DX2 ! ! A24 A(13,11,14) 97.5058 estimate D2E/DX2 ! ! A25 L(1,2,5,10,-1) 179.9936 estimate D2E/DX2 ! ! A26 L(1,3,7,10,-1) 179.9942 estimate D2E/DX2 ! ! A27 L(1,4,6,11,-1) 180.0002 estimate D2E/DX2 ! ! A28 L(1,8,9,11,-1) 179.9988 estimate D2E/DX2 ! ! A29 L(1,2,5,10,-2) 179.9964 estimate D2E/DX2 ! ! A30 L(1,3,7,10,-2) 179.9998 estimate D2E/DX2 ! ! A31 L(1,4,6,11,-2) 180.2561 estimate D2E/DX2 ! ! A32 L(1,8,9,11,-2) 179.7453 estimate D2E/DX2 ! ! D1 D(2,1,10,15) -179.93 estimate D2E/DX2 ! ! D2 D(2,1,10,16) 59.2521 estimate D2E/DX2 ! ! D3 D(2,1,10,17) -59.1309 estimate D2E/DX2 ! ! D4 D(3,1,10,15) 0.0669 estimate D2E/DX2 ! ! D5 D(3,1,10,16) -120.751 estimate D2E/DX2 ! ! D6 D(3,1,10,17) 120.866 estimate D2E/DX2 ! ! D7 D(4,1,10,15) 90.3027 estimate D2E/DX2 ! ! D8 D(4,1,10,16) -30.5152 estimate D2E/DX2 ! ! D9 D(4,1,10,17) -148.8983 estimate D2E/DX2 ! ! D10 D(8,1,10,15) -90.1665 estimate D2E/DX2 ! ! D11 D(8,1,10,16) 149.0156 estimate D2E/DX2 ! ! D12 D(8,1,10,17) 30.6325 estimate D2E/DX2 ! ! D13 D(15,10,11,12) -0.0143 estimate D2E/DX2 ! ! D14 D(15,10,11,13) -121.1158 estimate D2E/DX2 ! ! D15 D(15,10,11,14) 121.1178 estimate D2E/DX2 ! ! D16 D(16,10,11,12) -121.1447 estimate D2E/DX2 ! ! D17 D(16,10,11,13) 117.7539 estimate D2E/DX2 ! ! D18 D(16,10,11,14) -0.0126 estimate D2E/DX2 ! ! D19 D(17,10,11,12) 121.0889 estimate D2E/DX2 ! ! D20 D(17,10,11,13) -0.0125 estimate D2E/DX2 ! ! D21 D(17,10,11,14) -117.779 estimate D2E/DX2 ! ! D22 D(2,1,11,12) 179.9157 estimate D2E/DX2 ! ! D23 D(2,1,11,13) 59.1183 estimate D2E/DX2 ! ! D24 D(2,1,11,14) -59.2647 estimate D2E/DX2 ! ! D25 D(3,1,11,12) -0.0812 estimate D2E/DX2 ! ! D26 D(3,1,11,13) -120.8786 estimate D2E/DX2 ! ! D27 D(3,1,11,14) 120.7384 estimate D2E/DX2 ! ! D28 D(4,1,11,12) -90.3169 estimate D2E/DX2 ! ! D29 D(4,1,11,13) 148.8857 estimate D2E/DX2 ! ! D30 D(4,1,11,14) 30.5026 estimate D2E/DX2 ! ! D31 D(8,1,11,12) 90.1523 estimate D2E/DX2 ! ! D32 D(8,1,11,13) -30.6451 estimate D2E/DX2 ! ! D33 D(8,1,11,14) -149.0282 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000005 0.038190 0.000236 2 6 0 0.000032 -2.070342 -0.000538 3 6 0 0.000033 2.147225 0.000896 4 6 0 0.000005 0.028853 2.109099 5 8 0 -0.000085 -3.262722 -0.001034 6 8 0 -0.000051 0.019515 3.301230 7 8 0 -0.000071 3.339285 0.001273 8 6 0 0.000046 0.030257 -2.108630 9 8 0 0.000044 0.021735 -3.300769 10 15 0 -2.479685 0.009814 0.000056 11 15 0 2.479690 0.009813 0.000079 12 17 0 3.742326 2.055092 -0.002274 13 17 0 3.628913 -1.083070 -1.806790 14 17 0 3.629893 -1.079579 1.808411 15 17 0 -3.742319 2.055094 -0.001797 16 17 0 -3.629854 -1.079988 1.808164 17 17 0 -3.628940 -1.082658 -1.807038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.108532 0.000000 3 C 2.109035 4.217567 0.000000 4 C 2.108883 2.976102 2.988648 0.000000 5 O 3.300913 1.192381 5.409948 3.909876 0.000000 6 O 3.301047 3.907579 3.926748 1.192168 4.655968 7 O 3.301095 5.409627 1.192060 3.924524 6.602008 8 C 2.108881 2.975999 2.988588 4.217729 3.909690 9 O 3.301046 3.907468 3.926665 5.409872 4.655740 10 P 2.479852 3.236672 3.273764 3.255348 4.105839 11 P 2.479848 3.236626 3.273719 3.255329 4.105944 12 Cl 4.251219 5.569916 3.743428 4.750632 6.502675 13 Cl 4.206132 4.172053 5.183755 5.453397 4.602311 14 Cl 4.206542 4.174901 5.182206 3.807246 4.606186 15 Cl 4.251222 5.569956 3.743486 4.750423 6.502575 16 Cl 4.206519 4.174719 5.182394 3.807358 4.605731 17 Cl 4.206159 4.172337 5.183649 5.453515 4.602490 6 7 8 9 10 6 O 0.000000 7 O 4.680875 0.000000 8 C 5.409871 3.924457 0.000000 9 O 6.601999 4.680771 1.192169 0.000000 10 P 4.128733 4.151369 3.255157 4.128516 0.000000 11 P 4.128778 4.151458 3.255105 4.128484 4.959376 12 Cl 5.390927 3.956602 4.747773 5.386954 6.549549 13 Cl 6.362150 5.999654 3.807792 4.076918 6.463286 14 Cl 4.075906 5.997395 5.454424 6.363365 6.464045 15 Cl 5.390561 3.956459 4.748053 5.387303 2.403626 16 Cl 4.075982 5.997513 5.454366 6.363266 2.404124 17 Cl 6.362234 5.999355 3.807765 4.076817 2.404136 11 12 13 14 15 11 P 0.000000 12 Cl 2.403626 0.000000 13 Cl 2.404138 3.621768 0.000000 14 Cl 2.404123 3.621792 3.615203 0.000000 15 Cl 6.549548 7.484644 8.212255 8.212949 0.000000 16 Cl 6.464006 8.213127 8.109107 7.259748 3.621789 17 Cl 6.463321 8.212076 7.257853 8.109386 3.621773 16 17 16 Cl 0.000000 17 Cl 3.615203 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000005 0.038190 0.000236 2 6 0 0.000032 -2.070342 -0.000538 3 6 0 0.000033 2.147225 0.000896 4 6 0 0.000005 0.028853 2.109099 5 8 0 -0.000085 -3.262722 -0.001034 6 8 0 -0.000051 0.019515 3.301230 7 8 0 -0.000071 3.339285 0.001273 8 6 0 0.000046 0.030257 -2.108630 9 8 0 0.000044 0.021735 -3.300769 10 15 0 -2.479685 0.009814 0.000056 11 15 0 2.479690 0.009813 0.000079 12 17 0 3.742326 2.055092 -0.002274 13 17 0 3.628913 -1.083070 -1.806790 14 17 0 3.629893 -1.079579 1.808411 15 17 0 -3.742318 2.055094 -0.001797 16 17 0 -3.629854 -1.079988 1.808164 17 17 0 -3.628940 -1.082658 -1.807038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2766398 0.1228065 0.1227423 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 964.1025443242 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3142 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -623.542006247 A.U. after 20 cycles Convg = 0.8035D-09 -V/T = 2.2213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29720 -19.29678 -19.29678 -19.29676 -10.38933 Alpha occ. eigenvalues -- -10.38901 -10.38897 -10.38896 -2.55261 -1.58182 Alpha occ. eigenvalues -- -1.57428 -1.57417 -1.20116 -1.20068 -1.20042 Alpha occ. eigenvalues -- -1.20023 -0.86551 -0.86485 -0.83176 -0.83175 Alpha occ. eigenvalues -- -0.83134 -0.83132 -0.68716 -0.67366 -0.63262 Alpha occ. eigenvalues -- -0.61834 -0.60984 -0.60963 -0.52774 -0.51620 Alpha occ. eigenvalues -- -0.51455 -0.50914 -0.50892 -0.50629 -0.50549 Alpha occ. eigenvalues -- -0.50532 -0.50129 -0.49565 -0.46803 -0.46788 Alpha occ. eigenvalues -- -0.45524 -0.44403 -0.44365 -0.43548 -0.43511 Alpha occ. eigenvalues -- -0.42361 -0.36406 -0.36399 -0.36395 -0.36395 Alpha occ. eigenvalues -- -0.36129 -0.35172 -0.35020 -0.35005 -0.34994 Alpha occ. eigenvalues -- -0.34975 -0.34622 -0.34618 -0.30851 -0.30813 Alpha occ. eigenvalues -- -0.30541 Alpha virt. eigenvalues -- -0.21981 -0.19667 -0.17588 -0.17562 -0.14029 Alpha virt. eigenvalues -- -0.14012 -0.11876 -0.11861 -0.11853 -0.10895 Alpha virt. eigenvalues -- -0.07269 -0.06288 -0.06265 -0.05356 -0.03920 Alpha virt. eigenvalues -- -0.02484 0.01468 0.01495 0.02512 0.03483 Alpha virt. eigenvalues -- 0.18125 0.19232 0.21156 0.21499 0.21725 Alpha virt. eigenvalues -- 0.26036 0.26377 0.26753 0.26791 0.28618 Alpha virt. eigenvalues -- 0.30503 0.31350 0.33826 0.33873 0.35430 Alpha virt. eigenvalues -- 0.40551 0.41470 0.42733 0.45071 0.45774 Alpha virt. eigenvalues -- 0.47137 0.49887 0.49997 0.50507 0.53308 Alpha virt. eigenvalues -- 0.54131 0.54133 0.55993 0.61066 0.61179 Alpha virt. eigenvalues -- 0.62875 0.62955 0.65154 0.65871 0.66837 Alpha virt. eigenvalues -- 0.66968 0.67186 0.67604 0.67783 0.69643 Alpha virt. eigenvalues -- 0.70304 0.70381 0.71167 0.71577 0.72149 Alpha virt. eigenvalues -- 0.72383 0.74081 0.75162 0.76119 0.76919 Alpha virt. eigenvalues -- 0.77121 0.77610 0.77956 0.78078 0.79943 Alpha virt. eigenvalues -- 0.80656 0.83507 0.86314 0.87193 0.89780 Alpha virt. eigenvalues -- 0.90457 1.12451 1.16240 1.16299 1.62331 Alpha virt. eigenvalues -- 1.72354 1.72384 1.73627 5.75818 5.77550 Alpha virt. eigenvalues -- 5.87492 6.07324 6.14769 7.56647 10.96162 Alpha virt. eigenvalues -- 14.85440 16.06470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.889928 0.052148 0.009414 0.033253 0.005184 0.004391 2 C 0.052148 5.240408 -0.010062 0.007157 0.592696 -0.000203 3 C 0.009414 -0.010062 5.300309 0.003290 0.000016 -0.000380 4 C 0.033253 0.007157 0.003290 5.268229 -0.000295 0.594021 5 O 0.005184 0.592696 0.000016 -0.000295 7.490355 0.000024 6 O 0.004391 -0.000203 -0.000380 0.594021 0.000024 7.486634 7 O 0.004146 0.000016 0.595075 -0.000303 0.000000 0.000024 8 C 0.033418 0.007172 0.003301 -0.010256 -0.000294 0.000017 9 O 0.004393 -0.000203 -0.000380 0.000017 0.000024 0.000000 10 P 0.074302 -0.005424 -0.003067 -0.004288 -0.000829 -0.000883 11 P 0.074303 -0.005428 -0.003069 -0.004290 -0.000829 -0.000883 12 Cl -0.030389 0.000043 0.003786 0.000338 0.000000 0.000003 13 Cl -0.033315 0.001308 0.000183 0.000081 0.000021 0.000000 14 Cl -0.033294 0.001299 0.000183 0.003065 0.000021 -0.000078 15 Cl -0.030387 0.000043 0.003783 0.000338 0.000000 0.000003 16 Cl -0.033293 0.001299 0.000183 0.003063 0.000022 -0.000078 17 Cl -0.033312 0.001307 0.000183 0.000080 0.000021 0.000000 7 8 9 10 11 12 1 Mo 0.004146 0.033418 0.004393 0.074302 0.074303 -0.030389 2 C 0.000016 0.007172 -0.000203 -0.005424 -0.005428 0.000043 3 C 0.595075 0.003301 -0.000380 -0.003067 -0.003069 0.003786 4 C -0.000303 -0.010256 0.000017 -0.004288 -0.004290 0.000338 5 O 0.000000 -0.000294 0.000024 -0.000829 -0.000829 0.000000 6 O 0.000024 0.000017 0.000000 -0.000883 -0.000883 0.000003 7 O 7.483520 -0.000303 0.000024 -0.000950 -0.000949 -0.000182 8 C -0.000303 5.267993 0.594017 -0.004301 -0.004305 0.000340 9 O 0.000024 0.594017 7.486648 -0.000883 -0.000883 0.000003 10 P -0.000950 -0.004301 -0.000883 4.074770 -0.004400 0.000014 11 P -0.000949 -0.004305 -0.000883 -0.004400 4.074775 0.170404 12 Cl -0.000182 0.000340 0.000003 0.000014 0.170404 7.031895 13 Cl 0.000000 0.003059 -0.000078 0.000019 0.167595 -0.019175 14 Cl 0.000000 0.000080 0.000000 0.000019 0.167614 -0.019175 15 Cl -0.000182 0.000340 0.000003 0.170403 0.000014 0.000000 16 Cl 0.000000 0.000080 0.000000 0.167612 0.000019 0.000000 17 Cl 0.000000 0.003058 -0.000078 0.167597 0.000019 0.000000 13 14 15 16 17 1 Mo -0.033315 -0.033294 -0.030387 -0.033293 -0.033312 2 C 0.001308 0.001299 0.000043 0.001299 0.001307 3 C 0.000183 0.000183 0.003783 0.000183 0.000183 4 C 0.000081 0.003065 0.000338 0.003063 0.000080 5 O 0.000021 0.000021 0.000000 0.000022 0.000021 6 O 0.000000 -0.000078 0.000003 -0.000078 0.000000 7 O 0.000000 0.000000 -0.000182 0.000000 0.000000 8 C 0.003059 0.000080 0.000340 0.000080 0.003058 9 O -0.000078 0.000000 0.000003 0.000000 -0.000078 10 P 0.000019 0.000019 0.170403 0.167612 0.167597 11 P 0.167595 0.167614 0.000014 0.000019 0.000019 12 Cl -0.019175 -0.019175 0.000000 0.000000 0.000000 13 Cl 7.041969 -0.019316 0.000000 0.000000 0.000000 14 Cl -0.019316 7.041897 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.031898 -0.019175 -0.019175 16 Cl 0.000000 0.000000 -0.019175 7.041904 -0.019316 17 Cl 0.000000 0.000000 -0.019175 -0.019316 7.041965 Mulliken atomic charges: 1 1 Mo 0.009110 2 C 0.116426 3 C 0.097252 4 C 0.106500 5 O -0.086139 6 O -0.082611 7 O -0.079936 8 C 0.106584 9 O -0.082625 10 P 0.370288 11 P 0.370293 12 Cl -0.137905 13 Cl -0.142350 14 Cl -0.142314 15 Cl -0.137907 16 Cl -0.142318 17 Cl -0.142349 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.009110 2 C 0.116426 3 C 0.097252 4 C 0.106500 5 O -0.086139 6 O -0.082611 7 O -0.079936 8 C 0.106584 9 O -0.082625 10 P 0.370288 11 P 0.370293 12 Cl -0.137905 13 Cl -0.142350 14 Cl -0.142314 15 Cl -0.137907 16 Cl -0.142318 17 Cl -0.142349 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4917.1192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.2730 Z= 0.0016 Tot= 0.2730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.3439 YY= -173.4789 ZZ= -173.6298 XY= 0.0000 XZ= 0.0003 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5264 YY= 5.3386 ZZ= 5.1878 XY= 0.0000 XZ= 0.0003 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -1.7411 ZZZ= -0.0030 XYY= 0.0024 XXY= 1.4623 XXZ= 0.0094 XZZ= 0.0005 YZZ= 2.9524 YYZ= 0.0091 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7431.5714 YYYY= -2251.6060 ZZZZ= -2247.4782 XXXY= 0.0004 XXXZ= 0.0007 YYYX= -0.0002 YYYZ= -0.0694 ZZZX= 0.0030 ZZZY= 0.0665 XXYY= -1554.3984 XXZZ= -1557.2591 YYZZ= -685.6755 XXYZ= -0.0152 YYXZ= -0.0005 ZZXY= -0.0001 N-N= 9.641025443242D+02 E-N=-3.330097021356D+03 KE= 5.105479837825D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3142 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000018993 -0.000473156 -0.000002294 2 6 -0.000016793 -0.026975633 -0.000013397 3 6 -0.000015447 0.028422260 0.000010392 4 6 -0.000008013 -0.000555587 0.027860472 5 8 0.000009667 0.040760458 0.000018708 6 8 0.000004381 0.000627388 -0.041479219 7 8 0.000008810 -0.042089978 -0.000012995 8 6 -0.000004937 -0.000534952 -0.027857681 9 8 0.000001693 0.000598137 0.041475958 10 15 -0.031616160 -0.001391736 -0.000010384 11 15 0.031618060 -0.001391499 -0.000011380 12 17 -0.014516495 -0.022001187 0.000025761 13 17 -0.013564922 0.011770462 0.019503477 14 17 -0.013575445 0.011732798 -0.019517901 15 17 0.014516272 -0.022001241 0.000020267 16 17 0.013575245 0.011737339 -0.019515538 17 17 0.013565092 0.011766128 0.019505754 ------------------------------------------------------------------- Cartesian Forces: Max 0.042089978 RMS 0.017804763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042089981 RMS 0.012203947 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.02861 0.02969 0.03142 Eigenvalues --- 0.03245 0.04438 0.04438 0.04441 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.04442 0.06422 Eigenvalues --- 0.06424 0.10136 0.10217 0.10217 0.11435 Eigenvalues --- 0.11435 0.11435 0.11435 0.11448 0.11448 Eigenvalues --- 0.13698 0.13703 0.13703 0.13714 0.17450 Eigenvalues --- 0.18438 0.24989 0.24990 0.24997 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.08747 1.08859 1.08859 1.08916 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.92353684D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.04472939 RMS(Int)= 0.00004392 Iteration 2 RMS(Cart)= 0.00011895 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98455 -0.01378 0.00000 -0.05022 -0.05022 3.93433 R2 3.98550 -0.01367 0.00000 -0.04984 -0.04984 3.93566 R3 3.98521 -0.01362 0.00000 -0.04965 -0.04965 3.93556 R4 3.98521 -0.01362 0.00000 -0.04965 -0.04965 3.93556 R5 4.68624 -0.01004 0.00000 -0.04563 -0.04563 4.64061 R6 4.68623 -0.01004 0.00000 -0.04562 -0.04562 4.64061 R7 2.25327 -0.04076 0.00000 -0.02325 -0.02325 2.23003 R8 2.25267 -0.04209 0.00000 -0.02397 -0.02397 2.22870 R9 2.25287 -0.04148 0.00000 -0.02363 -0.02363 2.22924 R10 2.25287 -0.04148 0.00000 -0.02363 -0.02363 2.22924 R11 4.54219 -0.02635 0.00000 -0.11013 -0.11013 4.43206 R12 4.54314 -0.02649 0.00000 -0.11084 -0.11084 4.43230 R13 4.54316 -0.02649 0.00000 -0.11084 -0.11084 4.43232 R14 4.54220 -0.02635 0.00000 -0.11013 -0.11013 4.43206 R15 4.54316 -0.02649 0.00000 -0.11084 -0.11084 4.43232 R16 4.54313 -0.02649 0.00000 -0.11084 -0.11084 4.43230 A1 1.56674 0.00009 0.00000 0.00056 0.00056 1.56730 A2 1.56667 0.00009 0.00000 0.00057 0.00057 1.56724 A3 1.55937 -0.00043 0.00000 -0.00128 -0.00128 1.55808 A4 1.55934 -0.00041 0.00000 -0.00125 -0.00125 1.55809 A5 1.57491 -0.00009 0.00000 -0.00057 -0.00057 1.57434 A6 1.57487 -0.00009 0.00000 -0.00056 -0.00056 1.57431 A7 1.58225 0.00041 0.00000 0.00125 0.00125 1.58350 A8 1.58223 0.00043 0.00000 0.00128 0.00128 1.58351 A9 1.57082 -0.00001 0.00000 -0.00001 -0.00001 1.57081 A10 1.57081 0.00000 0.00000 0.00001 0.00001 1.57082 A11 1.57070 -0.00001 0.00000 -0.00001 -0.00001 1.57069 A12 1.57067 0.00000 0.00000 0.00001 0.00001 1.57068 A13 2.11243 -0.00107 0.00000 -0.00213 -0.00213 2.11030 A14 2.07546 -0.00187 0.00000 -0.00428 -0.00429 2.07117 A15 2.07517 -0.00187 0.00000 -0.00428 -0.00429 2.07088 A16 1.70620 0.00195 0.00000 0.00452 0.00452 1.71072 A17 1.70619 0.00195 0.00000 0.00452 0.00452 1.71071 A18 1.70180 0.00236 0.00000 0.00483 0.00482 1.70662 A19 2.11243 -0.00107 0.00000 -0.00213 -0.00213 2.11029 A20 2.07514 -0.00187 0.00000 -0.00428 -0.00429 2.07086 A21 2.07549 -0.00187 0.00000 -0.00428 -0.00429 2.07120 A22 1.70618 0.00195 0.00000 0.00452 0.00452 1.71070 A23 1.70620 0.00195 0.00000 0.00452 0.00452 1.71073 A24 1.70180 0.00236 0.00000 0.00483 0.00482 1.70662 A25 3.14148 0.00001 0.00000 0.00010 0.00010 3.14158 A26 3.14149 0.00001 0.00000 0.00009 0.00009 3.14158 A27 3.14160 0.00000 0.00000 0.00003 0.00003 3.14163 A28 3.14157 0.00001 0.00000 0.00005 0.00005 3.14162 A29 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 A31 3.14606 -0.00052 0.00000 -0.00399 -0.00399 3.14208 A32 3.13715 0.00052 0.00000 0.00398 0.00398 3.14112 D1 -3.14037 0.00000 0.00000 -0.00001 -0.00001 -3.14038 D2 1.03414 0.00001 0.00000 -0.00041 -0.00041 1.03373 D3 -1.03203 -0.00001 0.00000 0.00041 0.00041 -1.03162 D4 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D5 -2.10750 0.00001 0.00000 -0.00040 -0.00041 -2.10791 D6 2.10951 0.00000 0.00000 0.00042 0.00042 2.10993 D7 1.57608 -0.00009 0.00000 -0.00057 -0.00057 1.57551 D8 -0.53259 -0.00008 0.00000 -0.00097 -0.00098 -0.53357 D9 -2.59876 -0.00010 0.00000 -0.00015 -0.00015 -2.59891 D10 -1.57370 0.00009 0.00000 0.00056 0.00056 -1.57314 D11 2.60081 0.00010 0.00000 0.00016 0.00015 2.60097 D12 0.53464 0.00009 0.00000 0.00098 0.00098 0.53562 D13 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D14 -2.11387 -0.00017 0.00000 -0.00095 -0.00094 -2.11481 D15 2.11390 0.00017 0.00000 0.00094 0.00094 2.11484 D16 -2.11437 -0.00017 0.00000 -0.00094 -0.00094 -2.11531 D17 2.05519 -0.00033 0.00000 -0.00189 -0.00188 2.05331 D18 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D19 2.11340 0.00017 0.00000 0.00095 0.00094 2.11434 D20 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D21 -2.05563 0.00033 0.00000 0.00189 0.00188 -2.05375 D22 3.14012 0.00000 0.00000 0.00001 0.00001 3.14013 D23 1.03181 0.00001 0.00000 -0.00041 -0.00041 1.03140 D24 -1.03436 -0.00001 0.00000 0.00041 0.00041 -1.03395 D25 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D26 -2.10973 0.00000 0.00000 -0.00042 -0.00042 -2.11015 D27 2.10728 -0.00001 0.00000 0.00040 0.00041 2.10769 D28 -1.57633 0.00009 0.00000 0.00057 0.00057 -1.57576 D29 2.59855 0.00010 0.00000 0.00015 0.00015 2.59869 D30 0.53237 0.00008 0.00000 0.00097 0.00097 0.53335 D31 1.57345 -0.00009 0.00000 -0.00056 -0.00056 1.57289 D32 -0.53486 -0.00009 0.00000 -0.00098 -0.00098 -0.53584 D33 -2.60103 -0.00010 0.00000 -0.00016 -0.00015 -2.60119 Item Value Threshold Converged? Maximum Force 0.042090 0.000450 NO RMS Force 0.012204 0.000300 NO Maximum Displacement 0.118017 0.001800 NO RMS Displacement 0.044699 0.001200 NO Predicted change in Energy=-1.887711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000008 0.039220 0.000227 2 6 0 0.000000 -2.042736 -0.000532 3 6 0 0.000004 2.121881 0.000892 4 6 0 -0.000015 0.031173 2.082822 5 8 0 -0.000020 -3.222815 -0.000998 6 8 0 -0.000077 0.026181 3.262472 7 8 0 -0.000013 3.301257 0.001276 8 6 0 0.000028 0.032564 -2.082373 9 8 0 0.000004 0.028374 -3.262028 10 15 0 -2.455500 0.008008 0.000046 11 15 0 2.455515 0.008006 0.000070 12 17 0 3.685813 2.004756 -0.002223 13 17 0 3.566494 -1.062735 -1.766432 14 17 0 3.567452 -1.059324 1.768017 15 17 0 -3.685797 2.004759 -0.001760 16 17 0 -3.567403 -1.059723 1.767774 17 17 0 -3.566511 -1.062330 -1.766677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.081957 0.000000 3 C 2.082660 4.164617 0.000000 4 C 2.082611 2.939636 2.950507 0.000000 5 O 3.262036 1.180080 5.344696 3.864032 0.000000 6 O 3.262272 3.863627 3.876837 1.179661 4.605021 7 O 3.262037 5.343993 1.179376 3.876375 6.524073 8 C 2.082610 2.939547 2.950463 4.165195 3.863886 9 O 3.262273 3.863529 3.876780 5.344850 4.604840 10 P 2.455707 3.199224 3.240055 3.219922 4.058030 11 P 2.455706 3.199234 3.240063 3.219941 4.058061 12 Cl 4.177139 5.474249 3.687671 4.672020 6.396316 13 Cl 4.129795 4.098620 5.097555 5.360352 4.527993 14 Cl 4.130198 4.101411 5.096026 3.743676 4.531773 15 Cl 4.177140 5.474241 3.687662 4.671778 6.396287 16 Cl 4.130172 4.101169 5.096161 3.743736 4.531418 17 Cl 4.129821 4.098837 5.097404 5.360436 4.528265 6 7 8 9 10 6 O 0.000000 7 O 4.621853 0.000000 8 C 5.344849 3.876331 0.000000 9 O 6.524501 4.621788 1.179663 0.000000 10 P 4.083241 4.107908 3.219735 4.083019 0.000000 11 P 4.083323 4.107934 3.219719 4.083042 4.911016 12 Cl 5.306484 3.907203 4.669215 5.302603 6.457765 13 Cl 6.260674 5.906707 3.744219 4.018355 6.366424 14 Cl 4.017334 5.904476 5.361365 6.261878 6.367171 15 Cl 5.306083 3.907163 4.669454 5.302884 2.345345 16 Cl 4.017353 5.904653 5.361276 6.261729 2.345471 17 Cl 6.260723 5.906476 3.744150 4.018177 2.345481 11 12 13 14 15 11 P 0.000000 12 Cl 2.345346 0.000000 13 Cl 2.345483 3.540646 0.000000 14 Cl 2.345470 3.540670 3.534451 0.000000 15 Cl 6.457766 7.371609 8.069653 8.070336 0.000000 16 Cl 6.367131 8.070505 7.961350 7.134854 3.540666 17 Cl 6.366460 8.069480 7.133005 7.961627 3.540649 16 17 16 Cl 0.000000 17 Cl 3.534451 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000005 0.040001 0.000227 2 6 0 -0.000002 -2.041956 -0.000531 3 6 0 0.000000 2.122661 0.000893 4 6 0 -0.000018 0.031953 2.082823 5 8 0 -0.000021 -3.222035 -0.000997 6 8 0 -0.000079 0.026961 3.262473 7 8 0 -0.000017 3.302037 0.001277 8 6 0 0.000025 0.033345 -2.082372 9 8 0 0.000002 0.029154 -3.262027 10 15 0 -2.455503 0.008787 0.000047 11 15 0 2.455513 0.008787 0.000071 12 17 0 3.685809 2.005537 -0.002222 13 17 0 3.566492 -1.061954 -1.766431 14 17 0 3.567449 -1.058542 1.768018 15 17 0 -3.685800 2.005537 -0.001759 16 17 0 -3.567405 -1.058944 1.767775 17 17 0 -3.566514 -1.061552 -1.766676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2863845 0.1268306 0.1267693 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 978.2937156724 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3158 LenP2D= 12167. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -623.562714122 A.U. after 14 cycles Convg = 0.4236D-09 -V/T = 2.2203 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3158 LenP2D= 12167. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000003520 -0.000609862 -0.000001800 2 6 -0.000001137 -0.010709520 -0.000004734 3 6 -0.000000994 0.011513046 0.000005346 4 6 -0.000004411 -0.000017864 0.011216642 5 8 0.000000828 0.016832943 0.000007922 6 8 0.000002746 0.000264859 -0.017281022 7 8 0.000000735 -0.017618751 -0.000005431 8 6 -0.000003312 -0.000008928 -0.011214787 9 8 0.000001865 0.000252424 0.017278827 10 15 -0.025183664 -0.000980589 -0.000007852 11 15 0.025184115 -0.000980695 -0.000008501 12 17 -0.010525730 -0.015597906 0.000018290 13 17 -0.009806469 0.008328027 0.013820148 14 17 -0.009814301 0.008301421 -0.013830452 15 17 0.010525674 -0.015597894 0.000014392 16 17 0.009814064 0.008304493 -0.013828803 17 17 0.009806472 0.008324796 0.013821815 ------------------------------------------------------------------- Cartesian Forces: Max 0.025184115 RMS 0.009995007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018855502 RMS 0.006627536 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-02 DEPred=-1.89D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02882 0.02990 0.03179 Eigenvalues --- 0.03283 0.04438 0.04438 0.04441 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.04442 0.06414 Eigenvalues --- 0.06422 0.07456 0.10135 0.10217 0.10377 Eigenvalues --- 0.11435 0.11435 0.11435 0.11444 0.11448 Eigenvalues --- 0.13699 0.13703 0.13711 0.14690 0.17502 Eigenvalues --- 0.18551 0.24931 0.24987 0.24988 0.24996 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.08777 1.08859 1.08898 1.13288 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.45737395D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.36651. Iteration 1 RMS(Cart)= 0.06567969 RMS(Int)= 0.00135937 Iteration 2 RMS(Cart)= 0.00146001 RMS(Int)= 0.00003086 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00003086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93433 -0.00612 -0.06863 0.03650 -0.03213 3.90220 R2 3.93566 -0.00611 -0.06811 0.03567 -0.03244 3.90322 R3 3.93556 -0.00607 -0.06784 0.03584 -0.03201 3.90356 R4 3.93556 -0.00606 -0.06784 0.03584 -0.03200 3.90356 R5 4.64061 -0.00496 -0.06235 0.02764 -0.03472 4.60590 R6 4.64061 -0.00496 -0.06234 0.02762 -0.03472 4.60589 R7 2.23003 -0.01683 -0.03177 0.01203 -0.01974 2.21029 R8 2.22870 -0.01762 -0.03275 0.01189 -0.02087 2.20783 R9 2.22924 -0.01728 -0.03230 0.01190 -0.02040 2.20884 R10 2.22924 -0.01728 -0.03229 0.01190 -0.02039 2.20885 R11 4.43206 -0.01880 -0.15050 -0.05385 -0.20434 4.22772 R12 4.43230 -0.01886 -0.15146 -0.05318 -0.20464 4.22766 R13 4.43232 -0.01886 -0.15147 -0.05317 -0.20464 4.22768 R14 4.43206 -0.01880 -0.15050 -0.05385 -0.20434 4.22772 R15 4.43232 -0.01886 -0.15147 -0.05317 -0.20464 4.22768 R16 4.43230 -0.01886 -0.15146 -0.05318 -0.20464 4.22766 A1 1.56730 0.00016 0.00077 0.00363 0.00440 1.57169 A2 1.56724 0.00016 0.00078 0.00366 0.00444 1.57168 A3 1.55808 -0.00042 -0.00175 -0.00232 -0.00413 1.55395 A4 1.55809 -0.00042 -0.00171 -0.00240 -0.00416 1.55393 A5 1.57434 -0.00016 -0.00078 -0.00366 -0.00444 1.56990 A6 1.57431 -0.00016 -0.00076 -0.00363 -0.00440 1.56991 A7 1.58350 0.00042 0.00171 0.00240 0.00416 1.58767 A8 1.58351 0.00042 0.00175 0.00232 0.00413 1.58764 A9 1.57081 0.00000 -0.00001 0.00005 0.00006 1.57087 A10 1.57082 0.00000 0.00002 0.00003 0.00006 1.57088 A11 1.57069 0.00000 -0.00001 0.00005 0.00006 1.57075 A12 1.57068 0.00000 0.00002 0.00002 0.00006 1.57074 A13 2.11030 -0.00104 -0.00291 -0.00305 -0.00596 2.10434 A14 2.07117 -0.00178 -0.00586 -0.00685 -0.01277 2.05840 A15 2.07088 -0.00177 -0.00586 -0.00683 -0.01275 2.05813 A16 1.71072 0.00186 0.00618 0.00748 0.01367 1.72439 A17 1.71071 0.00186 0.00618 0.00748 0.01366 1.72437 A18 1.70662 0.00222 0.00659 0.00662 0.01310 1.71972 A19 2.11029 -0.00104 -0.00291 -0.00305 -0.00596 2.10433 A20 2.07086 -0.00177 -0.00586 -0.00684 -0.01276 2.05810 A21 2.07120 -0.00178 -0.00586 -0.00684 -0.01277 2.05842 A22 1.71070 0.00186 0.00618 0.00748 0.01366 1.72437 A23 1.71073 0.00186 0.00618 0.00748 0.01366 1.72439 A24 1.70662 0.00222 0.00659 0.00662 0.01310 1.71972 A25 3.14158 0.00000 0.00013 -0.00036 -0.00023 3.14135 A26 3.14158 0.00000 0.00012 -0.00033 -0.00021 3.14137 A27 3.14163 0.00000 0.00004 -0.00007 -0.00003 3.14160 A28 3.14162 0.00000 0.00006 -0.00010 -0.00003 3.14159 A29 3.14155 0.00000 0.00003 0.00001 0.00004 3.14159 A30 3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14157 A31 3.14208 -0.00033 -0.00545 0.00111 -0.00434 3.13773 A32 3.14112 0.00032 0.00543 -0.00112 0.00431 3.14544 D1 -3.14038 0.00000 -0.00001 -0.00002 -0.00003 -3.14040 D2 1.03373 0.00000 -0.00057 -0.00144 -0.00201 1.03171 D3 -1.03162 0.00000 0.00056 0.00141 0.00198 -1.02964 D4 0.00117 0.00000 0.00001 0.00001 0.00001 0.00119 D5 -2.10791 0.00000 -0.00055 -0.00141 -0.00197 -2.10988 D6 2.10993 0.00000 0.00057 0.00144 0.00202 2.11195 D7 1.57551 -0.00016 -0.00077 -0.00365 -0.00442 1.57109 D8 -0.53357 -0.00016 -0.00133 -0.00507 -0.00641 -0.53998 D9 -2.59891 -0.00016 -0.00020 -0.00222 -0.00241 -2.60133 D10 -1.57314 0.00016 0.00077 0.00364 0.00441 -1.56873 D11 2.60097 0.00016 0.00021 0.00222 0.00242 2.60339 D12 0.53562 0.00017 0.00134 0.00507 0.00642 0.54204 D13 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D14 -2.11481 -0.00017 -0.00129 -0.00241 -0.00366 -2.11847 D15 2.11484 0.00017 0.00128 0.00241 0.00365 2.11849 D16 -2.11531 -0.00017 -0.00128 -0.00241 -0.00365 -2.11896 D17 2.05331 -0.00034 -0.00257 -0.00481 -0.00731 2.04601 D18 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D19 2.11434 0.00017 0.00129 0.00241 0.00366 2.11800 D20 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00021 D21 -2.05375 0.00034 0.00257 0.00482 0.00731 -2.04644 D22 3.14013 0.00000 0.00001 0.00002 0.00003 3.14016 D23 1.03140 0.00000 -0.00056 -0.00141 -0.00198 1.02942 D24 -1.03395 0.00000 0.00057 0.00144 0.00201 -1.03194 D25 -0.00142 0.00000 -0.00001 -0.00001 -0.00001 -0.00143 D26 -2.11015 0.00000 -0.00057 -0.00144 -0.00202 -2.11217 D27 2.10769 0.00000 0.00055 0.00141 0.00197 2.10966 D28 -1.57576 0.00016 0.00077 0.00365 0.00442 -1.57134 D29 2.59869 0.00016 0.00020 0.00222 0.00242 2.60111 D30 0.53335 0.00016 0.00133 0.00507 0.00641 0.53976 D31 1.57289 -0.00016 -0.00077 -0.00364 -0.00441 1.56848 D32 -0.53584 -0.00016 -0.00134 -0.00507 -0.00642 -0.54225 D33 -2.60119 -0.00016 -0.00021 -0.00222 -0.00242 -2.60361 Item Value Threshold Converged? Maximum Force 0.018856 0.000450 NO RMS Force 0.006628 0.000300 NO Maximum Displacement 0.187880 0.001800 NO RMS Displacement 0.066666 0.001200 NO Predicted change in Energy=-1.567761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000018 0.043019 0.000203 2 6 0 0.000046 -2.021937 -0.000510 3 6 0 0.000047 2.108513 0.000911 4 6 0 -0.000007 0.044158 2.065875 5 8 0 -0.000221 -3.191570 -0.000915 6 8 0 0.000020 0.048243 3.234735 7 8 0 -0.000192 3.276847 0.001330 8 6 0 0.000039 0.045548 -2.065470 9 8 0 0.000112 0.050408 -3.234331 10 15 0 -2.436972 0.001938 0.000017 11 15 0 2.437003 0.001938 0.000040 12 17 0 3.607115 1.908754 -0.002140 13 17 0 3.467135 -1.033652 -1.694483 14 17 0 3.468052 -1.030394 1.695978 15 17 0 -3.607085 1.908754 -0.001698 16 17 0 -3.467981 -1.030780 1.695745 17 17 0 -3.467145 -1.033272 -1.694712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.064955 0.000000 3 C 2.065495 4.130450 0.000000 4 C 2.065672 2.922104 2.919870 0.000000 5 O 3.234589 1.169633 5.300083 3.839473 0.000000 6 O 3.234537 3.840893 3.834362 1.168867 4.578845 7 O 3.233829 5.298784 1.168334 3.835704 6.468418 8 C 2.065675 2.922080 2.919890 4.131346 3.839443 9 O 3.234543 3.840861 3.834396 5.300210 4.578799 10 P 2.437336 3.167827 3.221291 3.195051 4.016995 11 P 2.437331 3.167779 3.221244 3.195070 4.017281 12 Cl 4.061049 5.334911 3.612596 4.556834 6.247093 13 Cl 4.006505 3.983335 4.976772 5.227145 4.421237 14 Cl 4.006885 3.986012 4.975243 3.649509 4.424821 15 Cl 4.061054 5.334953 3.612660 4.556598 6.246821 16 Cl 4.006860 3.985835 4.975424 3.649566 4.424141 17 Cl 4.006539 3.983615 4.976683 5.227228 4.421171 6 7 8 9 10 6 O 0.000000 7 O 4.569332 0.000000 8 C 5.300207 3.835748 0.000000 9 O 6.469067 4.569400 1.168871 0.000000 10 P 4.050244 4.082025 3.194865 4.050029 0.000000 11 P 4.050220 4.082273 3.194844 4.049932 4.873974 12 Cl 5.191338 3.858025 4.554104 5.187580 6.337739 13 Cl 6.122792 5.786065 3.650076 3.945449 6.229145 14 Cl 3.944423 5.783846 5.228122 6.123944 6.229871 15 Cl 5.191070 3.857637 4.554343 5.187990 2.237211 16 Cl 3.944593 5.783793 5.228039 6.123912 2.237182 17 Cl 6.122937 5.785625 3.650024 3.945460 2.237191 11 12 13 14 15 11 P 0.000000 12 Cl 2.237211 0.000000 13 Cl 2.237192 3.397259 0.000000 14 Cl 2.237181 3.397283 3.390463 0.000000 15 Cl 6.337740 7.214200 7.846519 7.847181 0.000000 16 Cl 6.229828 7.847334 7.719423 6.936033 3.397282 17 Cl 6.229189 7.846366 6.934279 7.719698 3.397264 16 17 16 Cl 0.000000 17 Cl 3.390459 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000012 0.046871 0.000209 2 6 0 0.000038 -2.018084 -0.000504 3 6 0 0.000044 2.112365 0.000917 4 6 0 -0.000012 0.048010 2.065882 5 8 0 -0.000230 -3.187718 -0.000908 6 8 0 0.000015 0.052095 3.234742 7 8 0 -0.000194 3.280700 0.001336 8 6 0 0.000033 0.049400 -2.065464 9 8 0 0.000106 0.054260 -3.234325 10 15 0 -2.436977 0.005793 0.000024 11 15 0 2.436997 0.005788 0.000046 12 17 0 3.607111 1.912602 -0.002133 13 17 0 3.467128 -1.029803 -1.694477 14 17 0 3.468045 -1.026545 1.695984 15 17 0 -3.607089 1.912610 -0.001691 16 17 0 -3.467988 -1.026925 1.695752 17 17 0 -3.467151 -1.029417 -1.694706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3007780 0.1330360 0.1329623 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.1379090593 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12249. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.575739162 A.U. after 15 cycles Convg = 0.3417D-09 -V/T = 2.2189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12249. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000022719 -0.000158553 -0.000000141 2 6 -0.000025734 0.008476430 0.000003126 3 6 -0.000023424 -0.008674548 -0.000002616 4 6 0.000002817 -0.000059216 -0.008585546 5 8 0.000011413 -0.006886394 -0.000001626 6 8 -0.000001644 0.000240281 0.007014002 7 8 0.000010391 0.007116682 0.000003129 8 6 0.000003566 -0.000064587 0.008585566 9 8 -0.000001964 0.000244839 -0.007013612 10 15 -0.001398493 0.000148595 -0.000001381 11 15 0.001400317 0.000149392 -0.000001489 12 17 -0.000069977 0.001442123 -0.000001300 13 17 -0.000168552 -0.000855811 -0.001377733 14 17 -0.000168711 -0.000853124 0.001379324 15 17 0.000069423 0.001441919 -0.000001037 16 17 0.000169002 -0.000853012 0.001379433 17 17 0.000168850 -0.000855017 -0.001378099 ------------------------------------------------------------------- Cartesian Forces: Max 0.008674548 RMS 0.003161954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007116680 RMS 0.001759573 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.30D-02 DEPred=-1.57D-02 R= 8.31D-01 SS= 1.41D+00 RLast= 5.12D-01 DXNew= 8.4853D-01 1.5346D+00 Trust test= 8.31D-01 RLast= 5.12D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02938 0.03048 0.03297 Eigenvalues --- 0.03400 0.04438 0.04438 0.04440 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.04442 0.06413 Eigenvalues --- 0.06421 0.09556 0.10133 0.10217 0.10714 Eigenvalues --- 0.11435 0.11435 0.11435 0.11445 0.11448 Eigenvalues --- 0.13699 0.13703 0.13711 0.14594 0.17641 Eigenvalues --- 0.18894 0.24917 0.24977 0.24979 0.24993 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25002 1.08777 1.08859 1.08898 1.16475 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.69639043D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05357. Iteration 1 RMS(Cart)= 0.00911447 RMS(Int)= 0.00002864 Iteration 2 RMS(Cart)= 0.00005200 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90220 -0.00159 0.00172 -0.01427 -0.01255 3.88965 R2 3.90322 -0.00156 0.00174 -0.01406 -0.01232 3.89090 R3 3.90356 -0.00157 0.00171 -0.01412 -0.01241 3.89115 R4 3.90356 -0.00157 0.00171 -0.01413 -0.01241 3.89115 R5 4.60590 0.00099 0.00186 0.00553 0.00739 4.61328 R6 4.60589 0.00100 0.00186 0.00555 0.00741 4.61330 R7 2.21029 0.00689 0.00106 0.00483 0.00589 2.21617 R8 2.20783 0.00712 0.00112 0.00497 0.00609 2.21392 R9 2.20884 0.00701 0.00109 0.00491 0.00600 2.21484 R10 2.20885 0.00701 0.00109 0.00491 0.00600 2.21484 R11 4.22772 0.00119 0.01095 -0.00312 0.00782 4.23554 R12 4.22766 0.00136 0.01096 -0.00177 0.00919 4.23685 R13 4.22768 0.00136 0.01096 -0.00177 0.00920 4.23688 R14 4.22772 0.00119 0.01095 -0.00312 0.00782 4.23554 R15 4.22768 0.00136 0.01096 -0.00176 0.00920 4.23688 R16 4.22766 0.00136 0.01096 -0.00177 0.00919 4.23685 A1 1.57169 0.00015 -0.00024 0.00240 0.00217 1.57386 A2 1.57168 0.00015 -0.00024 0.00243 0.00219 1.57386 A3 1.55395 -0.00037 0.00022 -0.00215 -0.00194 1.55202 A4 1.55393 -0.00035 0.00022 -0.00205 -0.00183 1.55209 A5 1.56990 -0.00015 0.00024 -0.00242 -0.00219 1.56772 A6 1.56991 -0.00015 0.00024 -0.00240 -0.00217 1.56775 A7 1.58767 0.00035 -0.00022 0.00205 0.00184 1.58950 A8 1.58764 0.00037 -0.00022 0.00215 0.00193 1.58957 A9 1.57087 0.00000 0.00000 0.00005 0.00005 1.57092 A10 1.57088 0.00000 0.00000 0.00004 0.00004 1.57093 A11 1.57075 0.00000 0.00000 0.00004 0.00004 1.57079 A12 1.57074 0.00000 0.00000 0.00004 0.00004 1.57078 A13 2.10434 -0.00120 0.00032 -0.00423 -0.00392 2.10042 A14 2.05840 -0.00149 0.00068 -0.00648 -0.00580 2.05260 A15 2.05813 -0.00149 0.00068 -0.00646 -0.00579 2.05233 A16 1.72439 0.00175 -0.00073 0.00763 0.00690 1.73129 A17 1.72437 0.00174 -0.00073 0.00763 0.00690 1.73127 A18 1.71972 0.00186 -0.00070 0.00667 0.00595 1.72567 A19 2.10433 -0.00120 0.00032 -0.00424 -0.00392 2.10041 A20 2.05810 -0.00149 0.00068 -0.00646 -0.00579 2.05231 A21 2.05842 -0.00149 0.00068 -0.00648 -0.00580 2.05262 A22 1.72437 0.00174 -0.00073 0.00764 0.00690 1.73127 A23 1.72439 0.00175 -0.00073 0.00763 0.00690 1.73129 A24 1.71972 0.00186 -0.00070 0.00666 0.00595 1.72567 A25 3.14135 0.00003 0.00001 0.00060 0.00062 3.14197 A26 3.14137 0.00003 0.00001 0.00055 0.00056 3.14193 A27 3.14160 0.00001 0.00000 0.00023 0.00023 3.14183 A28 3.14159 0.00001 0.00000 0.00026 0.00026 3.14185 A29 3.14159 0.00000 0.00000 0.00003 0.00003 3.14162 A30 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 A31 3.13773 -0.00036 0.00023 -0.00825 -0.00802 3.12971 A32 3.14544 0.00036 -0.00023 0.00825 0.00802 3.15346 D1 -3.14040 0.00000 0.00000 -0.00002 -0.00002 -3.14042 D2 1.03171 0.00002 0.00011 -0.00094 -0.00083 1.03088 D3 -1.02964 -0.00002 -0.00011 0.00092 0.00082 -1.02882 D4 0.00119 0.00000 0.00000 0.00001 0.00000 0.00119 D5 -2.10988 0.00002 0.00011 -0.00092 -0.00081 -2.11069 D6 2.11195 -0.00002 -0.00011 0.00095 0.00084 2.11279 D7 1.57109 -0.00015 0.00024 -0.00242 -0.00218 1.56891 D8 -0.53998 -0.00013 0.00034 -0.00334 -0.00300 -0.54298 D9 -2.60133 -0.00017 0.00013 -0.00148 -0.00135 -2.60268 D10 -1.56873 0.00015 -0.00024 0.00241 0.00217 -1.56655 D11 2.60339 0.00017 -0.00013 0.00149 0.00135 2.60475 D12 0.54204 0.00013 -0.00034 0.00335 0.00301 0.54505 D13 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D14 -2.11847 -0.00011 0.00020 -0.00174 -0.00154 -2.12001 D15 2.11849 0.00011 -0.00020 0.00174 0.00154 2.12003 D16 -2.11896 -0.00011 0.00020 -0.00173 -0.00153 -2.12049 D17 2.04601 -0.00022 0.00039 -0.00348 -0.00307 2.04293 D18 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D19 2.11800 0.00011 -0.00020 0.00175 0.00155 2.11955 D20 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D21 -2.04644 0.00022 -0.00039 0.00348 0.00308 -2.04336 D22 3.14016 0.00000 0.00000 0.00002 0.00002 3.14018 D23 1.02942 0.00002 0.00011 -0.00092 -0.00082 1.02860 D24 -1.03194 -0.00002 -0.00011 0.00095 0.00084 -1.03110 D25 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D26 -2.11217 0.00002 0.00011 -0.00095 -0.00084 -2.11301 D27 2.10966 -0.00002 -0.00011 0.00092 0.00082 2.11048 D28 -1.57134 0.00015 -0.00024 0.00242 0.00219 -1.56915 D29 2.60111 0.00017 -0.00013 0.00148 0.00135 2.60246 D30 0.53976 0.00013 -0.00034 0.00335 0.00301 0.54276 D31 1.56848 -0.00015 0.00024 -0.00240 -0.00217 1.56631 D32 -0.54225 -0.00013 0.00034 -0.00335 -0.00301 -0.54526 D33 -2.60361 -0.00017 0.00013 -0.00148 -0.00135 -2.60496 Item Value Threshold Converged? Maximum Force 0.007117 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.029319 0.001800 NO RMS Displacement 0.009147 0.001200 NO Predicted change in Energy=-2.349848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000014 0.044297 0.000194 2 6 0 -0.000096 -2.014017 -0.000496 3 6 0 -0.000081 2.103272 0.000921 4 6 0 -0.000037 0.049915 2.059292 5 8 0 0.000295 -3.186765 -0.000863 6 8 0 -0.000174 0.063758 3.231252 7 8 0 0.000281 3.274827 0.001370 8 6 0 0.000014 0.051303 -2.058901 9 8 0 -0.000110 0.065920 -3.230854 10 15 0 -2.440831 -0.001446 -0.000001 11 15 0 2.440807 -0.001452 0.000025 12 17 0 3.609196 1.911273 -0.002147 13 17 0 3.459650 -1.045547 -1.702519 14 17 0 3.460560 -1.042285 1.704002 15 17 0 -3.609225 1.911276 -0.001717 16 17 0 -3.460543 -1.042654 1.703772 17 17 0 -3.459710 -1.045160 -1.702755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058315 0.000000 3 C 2.058975 4.117290 0.000000 4 C 2.059106 2.915913 2.907433 0.000000 5 O 3.231063 1.172748 5.290038 3.836710 0.000000 6 O 3.231116 3.842050 3.820295 1.172041 4.583936 7 O 3.230530 5.288845 1.171555 3.825585 6.461593 8 C 2.059107 2.915918 2.907481 4.118193 3.836744 9 O 3.231121 3.842051 3.820363 5.290171 4.583973 10 P 2.441245 3.163484 3.222902 3.193870 4.013148 11 P 2.441251 3.163610 3.223011 3.193891 4.012770 12 Cl 4.063496 5.332438 3.614381 4.554201 6.246132 13 Cl 4.007028 3.975508 4.978605 5.226920 4.409942 14 Cl 4.007393 3.978155 4.977052 3.646212 4.413479 15 Cl 4.063498 5.332330 3.614249 4.553973 6.246492 16 Cl 4.007356 3.977785 4.977083 3.646259 4.413660 17 Cl 4.007049 3.975587 4.978370 5.226999 4.410730 6 7 8 9 10 6 O 0.000000 7 O 4.554459 0.000000 8 C 5.290167 3.825680 0.000000 9 O 6.462107 4.554598 1.172045 0.000000 10 P 4.049945 4.085706 3.193677 4.049700 0.000000 11 P 4.050120 4.085361 3.193655 4.049839 4.881638 12 Cl 5.186110 3.857921 4.551475 5.182371 6.345181 13 Cl 6.127237 5.791036 3.646803 3.942221 6.229317 14 Cl 3.941130 5.788777 5.227882 6.128390 6.230039 15 Cl 5.185621 3.858474 4.551715 5.182507 2.241351 16 Cl 3.941001 5.789311 5.227801 6.128138 2.242047 17 Cl 6.127194 5.791189 3.646746 3.941880 2.242058 11 12 13 14 15 11 P 0.000000 12 Cl 2.241351 0.000000 13 Cl 2.242059 3.414149 0.000000 14 Cl 2.242046 3.414168 3.406523 0.000000 15 Cl 6.345189 7.218421 7.848855 7.849514 0.000000 16 Cl 6.229992 7.849653 7.713099 6.921103 3.414162 17 Cl 6.229357 7.848693 6.919359 7.713374 3.414147 16 17 16 Cl 0.000000 17 Cl 3.406528 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000010 0.049953 0.000194 2 6 0 -0.000088 -2.008362 -0.000043 3 6 0 -0.000080 2.108928 0.000468 4 6 0 -0.000028 0.056024 2.059291 5 8 0 0.000305 -3.181109 -0.000152 6 8 0 -0.000164 0.070125 3.231247 7 8 0 0.000280 3.280483 0.000660 8 6 0 0.000014 0.056506 -2.058902 9 8 0 -0.000112 0.070865 -3.230859 10 15 0 -2.440826 0.004206 0.000013 11 15 0 2.440812 0.004208 0.000030 12 17 0 3.609197 1.916935 -0.002564 13 17 0 3.459653 -1.040259 -1.702286 14 17 0 3.460570 -1.036248 1.704235 15 17 0 -3.609224 1.916925 -0.002121 16 17 0 -3.460534 -1.036629 1.704018 17 17 0 -3.459706 -1.039885 -1.702508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2998330 0.1331257 0.1330379 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.3168365731 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -623.575996032 A.U. after 13 cycles Convg = 0.5767D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000035140 -0.000421333 -0.000000958 2 6 0.000044765 0.000466677 0.000001135 3 6 0.000040864 -0.000559937 0.000000491 4 6 -0.000009155 0.000291528 -0.000510814 5 8 -0.000020417 -0.001065354 -0.000000247 6 8 0.000005134 0.000022006 0.001072084 7 8 -0.000018735 0.001080741 0.000000646 8 6 -0.000010079 0.000291313 0.000511449 9 8 0.000005742 0.000022711 -0.001072533 10 15 -0.001517472 0.000022738 -0.000001088 11 15 0.001514445 0.000021308 -0.000001021 12 17 -0.000268429 0.000069270 -0.000000085 13 17 -0.000324914 -0.000077256 -0.000091812 14 17 -0.000325159 -0.000077624 0.000092314 15 17 0.000269417 0.000069604 -0.000000084 16 17 0.000324698 -0.000078367 0.000091930 17 17 0.000324437 -0.000078026 -0.000091408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517472 RMS 0.000469507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001080736 RMS 0.000378133 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.57D-04 DEPred=-2.35D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 4.49D-02 DXNew= 1.4270D+00 1.3471D-01 Trust test= 1.09D+00 RLast= 4.49D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02970 0.03081 0.03324 Eigenvalues --- 0.03455 0.04421 0.04438 0.04440 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.04445 0.06182 Eigenvalues --- 0.06421 0.09494 0.10132 0.10217 0.10768 Eigenvalues --- 0.11435 0.11435 0.11435 0.11444 0.11448 Eigenvalues --- 0.13699 0.13703 0.13711 0.17494 0.17724 Eigenvalues --- 0.18796 0.21009 0.24972 0.24974 0.24991 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25030 1.08111 1.08777 1.08859 1.08898 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.79857664D-05 EMin= 2.29999996D-03 Quartic linear search produced a step of 0.13673. Iteration 1 RMS(Cart)= 0.00661464 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88965 0.00060 -0.00172 0.00428 0.00256 3.89222 R2 3.89090 0.00052 -0.00168 0.00364 0.00196 3.89285 R3 3.89115 0.00056 -0.00170 0.00399 0.00229 3.89344 R4 3.89115 0.00056 -0.00170 0.00399 0.00229 3.89344 R5 4.61328 0.00060 0.00101 0.00572 0.00673 4.62002 R6 4.61330 0.00060 0.00101 0.00569 0.00670 4.62000 R7 2.21617 0.00107 0.00080 0.00066 0.00146 2.21763 R8 2.21392 0.00108 0.00083 0.00066 0.00149 2.21541 R9 2.21484 0.00107 0.00082 0.00066 0.00148 2.21631 R10 2.21484 0.00107 0.00082 0.00066 0.00148 2.21632 R11 4.23554 -0.00008 0.00107 -0.00255 -0.00148 4.23406 R12 4.23685 -0.00004 0.00126 -0.00219 -0.00093 4.23592 R13 4.23688 -0.00004 0.00126 -0.00219 -0.00094 4.23594 R14 4.23554 -0.00008 0.00107 -0.00255 -0.00148 4.23406 R15 4.23688 -0.00004 0.00126 -0.00220 -0.00094 4.23594 R16 4.23685 -0.00004 0.00126 -0.00219 -0.00094 4.23592 A1 1.57386 0.00015 0.00030 0.00270 0.00300 1.57686 A2 1.57386 0.00015 0.00030 0.00272 0.00302 1.57689 A3 1.55202 -0.00022 -0.00026 -0.00145 -0.00172 1.55030 A4 1.55209 -0.00027 -0.00025 -0.00168 -0.00193 1.55016 A5 1.56772 -0.00015 -0.00030 -0.00272 -0.00302 1.56469 A6 1.56775 -0.00015 -0.00030 -0.00270 -0.00300 1.56475 A7 1.58950 0.00026 0.00025 0.00166 0.00192 1.59143 A8 1.58957 0.00022 0.00026 0.00146 0.00173 1.59130 A9 1.57092 0.00000 0.00001 0.00005 0.00006 1.57098 A10 1.57093 0.00001 0.00001 0.00007 0.00008 1.57101 A11 1.57079 0.00000 0.00001 0.00004 0.00006 1.57085 A12 1.57078 0.00001 0.00001 0.00006 0.00007 1.57085 A13 2.10042 -0.00035 -0.00054 -0.00101 -0.00154 2.09888 A14 2.05260 -0.00060 -0.00079 -0.00293 -0.00373 2.04886 A15 2.05233 -0.00060 -0.00079 -0.00292 -0.00372 2.04861 A16 1.73129 0.00061 0.00094 0.00312 0.00407 1.73535 A17 1.73127 0.00061 0.00094 0.00312 0.00406 1.73533 A18 1.72567 0.00074 0.00081 0.00243 0.00323 1.72890 A19 2.10041 -0.00034 -0.00054 -0.00100 -0.00153 2.09888 A20 2.05231 -0.00060 -0.00079 -0.00293 -0.00373 2.04858 A21 2.05262 -0.00060 -0.00079 -0.00293 -0.00373 2.04889 A22 1.73127 0.00061 0.00094 0.00311 0.00406 1.73533 A23 1.73129 0.00061 0.00094 0.00312 0.00406 1.73535 A24 1.72567 0.00075 0.00081 0.00245 0.00325 1.72891 A25 3.14197 -0.00005 0.00008 -0.00119 -0.00111 3.14086 A26 3.14193 -0.00004 0.00008 -0.00109 -0.00102 3.14092 A27 3.14183 -0.00001 0.00003 -0.00030 -0.00027 3.14157 A28 3.14185 -0.00001 0.00004 -0.00033 -0.00030 3.14155 A29 3.14162 0.00000 0.00000 0.00001 0.00001 3.14163 A30 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 A31 3.12971 -0.00002 -0.00110 -0.00037 -0.00147 3.12824 A32 3.15346 0.00002 0.00110 0.00037 0.00147 3.15492 D1 -3.14042 0.00000 0.00000 -0.00003 -0.00003 -3.14045 D2 1.03088 0.00001 -0.00011 -0.00084 -0.00096 1.02992 D3 -1.02882 -0.00001 0.00011 0.00078 0.00090 -1.02792 D4 0.00119 0.00000 0.00000 -0.00001 -0.00001 0.00118 D5 -2.11069 0.00001 -0.00011 -0.00082 -0.00094 -2.11163 D6 2.11279 -0.00001 0.00011 0.00080 0.00092 2.11371 D7 1.56891 -0.00015 -0.00030 -0.00273 -0.00303 1.56588 D8 -0.54298 -0.00014 -0.00041 -0.00354 -0.00396 -0.54693 D9 -2.60268 -0.00016 -0.00018 -0.00192 -0.00210 -2.60478 D10 -1.56655 0.00015 0.00030 0.00269 0.00299 -1.56357 D11 2.60475 0.00016 0.00019 0.00188 0.00206 2.60681 D12 0.54505 0.00014 0.00041 0.00351 0.00392 0.54896 D13 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D14 -2.12001 -0.00008 -0.00021 -0.00142 -0.00162 -2.12163 D15 2.12003 0.00008 0.00021 0.00143 0.00164 2.12167 D16 -2.12049 -0.00008 -0.00021 -0.00143 -0.00163 -2.12212 D17 2.04293 -0.00017 -0.00042 -0.00285 -0.00326 2.03967 D18 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D19 2.11955 0.00008 0.00021 0.00143 0.00164 2.12119 D20 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D21 -2.04336 0.00017 0.00042 0.00286 0.00327 -2.04009 D22 3.14018 0.00000 0.00000 0.00004 0.00004 3.14022 D23 1.02860 0.00001 -0.00011 -0.00077 -0.00088 1.02772 D24 -1.03110 -0.00001 0.00011 0.00084 0.00096 -1.03014 D25 -0.00143 0.00000 0.00000 0.00002 0.00002 -0.00142 D26 -2.11301 0.00001 -0.00011 -0.00079 -0.00091 -2.11391 D27 2.11048 -0.00001 0.00011 0.00082 0.00094 2.11142 D28 -1.56915 0.00015 0.00030 0.00274 0.00304 -1.56611 D29 2.60246 0.00016 0.00018 0.00193 0.00211 2.60457 D30 0.54276 0.00014 0.00041 0.00355 0.00396 0.54672 D31 1.56631 -0.00015 -0.00030 -0.00269 -0.00298 1.56333 D32 -0.54526 -0.00014 -0.00041 -0.00349 -0.00391 -0.54917 D33 -2.60496 -0.00016 -0.00018 -0.00188 -0.00206 -2.60702 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.023675 0.001800 NO RMS Displacement 0.006626 0.001200 NO Predicted change in Energy=-2.770802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000036 0.045741 0.000188 2 6 0 0.000175 -2.013930 -0.000467 3 6 0 0.000161 2.105751 0.000924 4 6 0 -0.000002 0.057578 2.060472 5 8 0 -0.000610 -3.187451 -0.000805 6 8 0 0.000198 0.076286 3.233146 7 8 0 -0.000560 3.278095 0.001389 8 6 0 0.000045 0.058941 -2.060089 9 8 0 0.000292 0.078406 -3.232754 10 15 0 -2.444254 -0.004541 -0.000013 11 15 0 2.444316 -0.004538 0.000009 12 17 0 3.612861 1.907176 -0.002127 13 17 0 3.453536 -1.053634 -1.704537 14 17 0 3.454450 -1.050442 1.705958 15 17 0 -3.612793 1.907176 -0.001702 16 17 0 -3.454348 -1.050820 1.705733 17 17 0 -3.453519 -1.053279 -1.704751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059672 0.000000 3 C 2.060010 4.119682 0.000000 4 C 2.060318 2.922091 2.904609 0.000000 5 O 3.233193 1.173522 5.293203 3.844357 0.000000 6 O 3.233102 3.850358 3.816541 1.172823 4.594608 7 O 3.232354 5.292026 1.172344 3.822506 6.465547 8 C 2.060319 2.922129 2.904687 4.120561 3.844440 9 O 3.233107 3.850396 3.816648 5.293267 4.594706 10 P 2.444807 3.164313 3.229318 3.197471 4.012769 11 P 2.444797 3.164093 3.229120 3.197508 4.013552 12 Cl 4.064166 5.331658 3.618155 4.552813 6.245991 13 Cl 4.005168 3.968844 4.981577 5.228481 4.403067 14 Cl 4.005527 3.971425 4.980041 3.645083 4.406505 15 Cl 4.064170 5.331849 3.618408 4.552563 6.245246 16 Cl 4.005509 3.971452 4.980357 3.645119 4.405198 17 Cl 4.005210 3.969312 4.981637 5.228546 4.402352 6 7 8 9 10 6 O 0.000000 7 O 4.549267 0.000000 8 C 5.293263 3.822648 0.000000 9 O 6.465900 4.549471 1.172827 0.000000 10 P 4.054033 4.092351 3.197270 4.053800 0.000000 11 P 4.053815 4.093055 3.197264 4.053503 4.888570 12 Cl 5.183674 3.864744 4.550123 5.179962 6.351638 13 Cl 6.130495 5.796968 3.645661 3.942316 6.228155 14 Cl 3.941279 5.794729 5.229413 6.131589 6.228880 15 Cl 5.183638 3.863632 4.550332 5.180586 2.240569 16 Cl 3.941732 5.794217 5.229322 6.131748 2.241553 17 Cl 6.130816 5.796088 3.645600 3.942628 2.241563 11 12 13 14 15 11 P 0.000000 12 Cl 2.240570 0.000000 13 Cl 2.241563 3.419061 0.000000 14 Cl 2.241550 3.419086 3.410496 0.000000 15 Cl 6.351631 7.225654 7.848505 7.849174 0.000000 16 Cl 6.228839 7.849330 7.703818 6.908799 3.419091 17 Cl 6.228204 7.848373 6.907055 7.704089 3.419070 16 17 16 Cl 0.000000 17 Cl 3.410485 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000026 0.053121 0.000204 2 6 0 0.000159 -2.006551 -0.000451 3 6 0 0.000156 2.113131 0.000939 4 6 0 -0.000013 0.064958 2.060488 5 8 0 -0.000629 -3.180072 -0.000790 6 8 0 0.000187 0.083666 3.233161 7 8 0 -0.000562 3.285475 0.001404 8 6 0 0.000034 0.066321 -2.060073 9 8 0 0.000281 0.085786 -3.232738 10 15 0 -2.444264 0.002845 0.000003 11 15 0 2.444305 0.002835 0.000025 12 17 0 3.612856 1.914546 -0.002111 13 17 0 3.453522 -1.046264 -1.704521 14 17 0 3.454437 -1.043072 1.705973 15 17 0 -3.612798 1.914566 -0.001687 16 17 0 -3.454362 -1.043431 1.705748 17 17 0 -3.453533 -1.045890 -1.704736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992366 0.1331825 0.1330789 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9543399671 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576027215 A.U. after 13 cycles Convg = 0.5455D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000068962 0.000013912 0.000000288 2 6 -0.000087734 -0.000401307 0.000000050 3 6 -0.000080493 0.000347715 0.000000000 4 6 0.000017133 -0.000039498 0.000375589 5 8 0.000040795 0.000362235 0.000000287 6 8 -0.000009595 0.000086961 -0.000343065 7 8 0.000037586 -0.000327823 0.000000157 8 6 0.000018166 -0.000039433 -0.000375616 9 8 -0.000010230 0.000086845 0.000343139 10 15 -0.000178762 -0.000015152 -0.000000491 11 15 0.000184183 -0.000012274 -0.000000654 12 17 -0.000018587 -0.000022096 0.000000029 13 17 -0.000061773 -0.000004901 0.000000615 14 17 -0.000062005 -0.000005307 -0.000000449 15 17 0.000016782 -0.000022696 -0.000000034 16 17 0.000062866 -0.000003772 0.000000323 17 17 0.000062705 -0.000003409 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401307 RMS 0.000151009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000362262 RMS 0.000102309 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.12D-05 DEPred=-2.77D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.4270D+00 6.6122D-02 Trust test= 1.13D+00 RLast= 2.20D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02983 0.03096 0.03206 Eigenvalues --- 0.03492 0.04199 0.04438 0.04440 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.04460 0.05832 Eigenvalues --- 0.06421 0.09346 0.10131 0.10217 0.10621 Eigenvalues --- 0.11435 0.11435 0.11435 0.11443 0.11448 Eigenvalues --- 0.13697 0.13703 0.13710 0.17271 0.17753 Eigenvalues --- 0.18003 0.21421 0.24967 0.24969 0.24989 Eigenvalues --- 0.24990 0.25000 0.25000 0.25000 0.25014 Eigenvalues --- 0.25226 1.08776 1.08859 1.08897 1.18828 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.66221443D-06. DIIS coeffs: 1.14225 -0.14225 Iteration 1 RMS(Cart)= 0.00400137 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89222 0.00004 0.00036 -0.00018 0.00018 3.89240 R2 3.89285 0.00002 0.00028 -0.00030 -0.00002 3.89283 R3 3.89344 0.00003 0.00033 -0.00022 0.00011 3.89354 R4 3.89344 0.00003 0.00033 -0.00022 0.00011 3.89355 R5 4.62002 0.00004 0.00096 0.00020 0.00116 4.62117 R6 4.62000 0.00004 0.00095 0.00027 0.00122 4.62122 R7 2.21763 -0.00036 0.00021 -0.00034 -0.00013 2.21750 R8 2.21541 -0.00033 0.00021 -0.00031 -0.00009 2.21532 R9 2.21631 -0.00034 0.00021 -0.00032 -0.00011 2.21620 R10 2.21632 -0.00034 0.00021 -0.00032 -0.00011 2.21621 R11 4.23406 -0.00003 -0.00021 -0.00032 -0.00053 4.23353 R12 4.23592 -0.00003 -0.00013 -0.00030 -0.00043 4.23549 R13 4.23594 -0.00003 -0.00013 -0.00030 -0.00044 4.23550 R14 4.23406 -0.00003 -0.00021 -0.00033 -0.00054 4.23353 R15 4.23594 -0.00003 -0.00013 -0.00030 -0.00043 4.23551 R16 4.23592 -0.00003 -0.00013 -0.00030 -0.00043 4.23549 A1 1.57686 0.00005 0.00043 0.00074 0.00116 1.57802 A2 1.57689 0.00005 0.00043 0.00074 0.00117 1.57806 A3 1.55030 -0.00020 -0.00025 -0.00118 -0.00143 1.54887 A4 1.55016 -0.00011 -0.00027 -0.00075 -0.00102 1.54914 A5 1.56469 -0.00005 -0.00043 -0.00074 -0.00117 1.56352 A6 1.56475 -0.00005 -0.00043 -0.00074 -0.00116 1.56358 A7 1.59143 0.00012 0.00027 0.00077 0.00104 1.59247 A8 1.59130 0.00020 0.00025 0.00116 0.00141 1.59271 A9 1.57098 0.00001 0.00001 0.00004 0.00006 1.57103 A10 1.57101 0.00000 0.00001 0.00000 0.00001 1.57102 A11 1.57085 0.00001 0.00001 0.00004 0.00005 1.57090 A12 1.57085 0.00000 0.00001 0.00000 0.00001 1.57086 A13 2.09888 0.00004 -0.00022 0.00041 0.00019 2.09907 A14 2.04886 -0.00012 -0.00053 -0.00061 -0.00114 2.04772 A15 2.04861 -0.00012 -0.00053 -0.00061 -0.00114 2.04747 A16 1.73535 0.00004 0.00058 0.00035 0.00093 1.73628 A17 1.73533 0.00004 0.00058 0.00035 0.00093 1.73626 A18 1.72890 0.00016 0.00046 0.00030 0.00076 1.72966 A19 2.09888 0.00004 -0.00022 0.00039 0.00018 2.09906 A20 2.04858 -0.00012 -0.00053 -0.00060 -0.00113 2.04745 A21 2.04889 -0.00012 -0.00053 -0.00061 -0.00114 2.04775 A22 1.73533 0.00004 0.00058 0.00036 0.00094 1.73627 A23 1.73535 0.00004 0.00058 0.00036 0.00094 1.73629 A24 1.72891 0.00016 0.00046 0.00027 0.00073 1.72965 A25 3.14086 0.00009 -0.00016 0.00238 0.00223 3.14308 A26 3.14092 0.00008 -0.00014 0.00219 0.00205 3.14296 A27 3.14157 0.00002 -0.00004 0.00062 0.00059 3.14216 A28 3.14155 0.00002 -0.00004 0.00066 0.00062 3.14217 A29 3.14163 0.00000 0.00000 0.00001 0.00001 3.14164 A30 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 A31 3.12824 -0.00016 -0.00021 -0.00412 -0.00433 3.12391 A32 3.15492 0.00016 0.00021 0.00412 0.00433 3.15925 D1 -3.14045 0.00000 0.00000 -0.00003 -0.00003 -3.14048 D2 1.02992 0.00001 -0.00014 -0.00034 -0.00048 1.02945 D3 -1.02792 -0.00001 0.00013 0.00028 0.00041 -1.02751 D4 0.00118 0.00000 0.00000 -0.00002 -0.00002 0.00116 D5 -2.11163 0.00001 -0.00013 -0.00034 -0.00047 -2.11210 D6 2.11371 -0.00001 0.00013 0.00029 0.00042 2.11413 D7 1.56588 -0.00005 -0.00043 -0.00076 -0.00119 1.56468 D8 -0.54693 -0.00004 -0.00056 -0.00108 -0.00164 -0.54857 D9 -2.60478 -0.00006 -0.00030 -0.00045 -0.00075 -2.60553 D10 -1.56357 0.00005 0.00043 0.00071 0.00114 -1.56243 D11 2.60681 0.00006 0.00029 0.00040 0.00069 2.60750 D12 0.54896 0.00004 0.00056 0.00102 0.00158 0.55055 D13 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D14 -2.12163 -0.00005 -0.00023 -0.00072 -0.00094 -2.12258 D15 2.12167 0.00005 0.00023 0.00073 0.00096 2.12263 D16 -2.12212 -0.00005 -0.00023 -0.00071 -0.00094 -2.12306 D17 2.03967 -0.00010 -0.00046 -0.00143 -0.00189 2.03779 D18 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D19 2.12119 0.00005 0.00023 0.00071 0.00095 2.12214 D20 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D21 -2.04009 0.00010 0.00047 0.00144 0.00190 -2.03819 D22 3.14022 0.00000 0.00001 0.00003 0.00004 3.14026 D23 1.02772 0.00001 -0.00013 -0.00029 -0.00042 1.02730 D24 -1.03014 -0.00001 0.00014 0.00036 0.00049 -1.02964 D25 -0.00142 0.00000 0.00000 0.00003 0.00003 -0.00139 D26 -2.11391 0.00001 -0.00013 -0.00030 -0.00043 -2.11434 D27 2.11142 -0.00001 0.00013 0.00035 0.00049 2.11190 D28 -1.56611 0.00005 0.00043 0.00077 0.00120 -1.56491 D29 2.60457 0.00006 0.00030 0.00045 0.00075 2.60532 D30 0.54672 0.00004 0.00056 0.00109 0.00166 0.54838 D31 1.56333 -0.00005 -0.00042 -0.00071 -0.00113 1.56220 D32 -0.54917 -0.00004 -0.00056 -0.00103 -0.00159 -0.55076 D33 -2.60702 -0.00006 -0.00029 -0.00038 -0.00068 -2.60770 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.016507 0.001800 NO RMS Displacement 0.004004 0.001200 NO Predicted change in Energy=-2.628965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000082 0.046784 0.000186 2 6 0 -0.000369 -2.012983 -0.000441 3 6 0 -0.000331 2.106783 0.000912 4 6 0 -0.000080 0.061045 2.060512 5 8 0 0.001215 -3.186432 -0.000753 6 8 0 -0.000485 0.085021 3.233032 7 8 0 0.001136 3.279077 0.001383 8 6 0 -0.000029 0.062372 -2.060131 9 8 0 -0.000425 0.087087 -3.232639 10 15 0 -2.444921 -0.006500 -0.000022 11 15 0 2.444780 -0.006514 0.000004 12 17 0 3.615863 1.903312 -0.002082 13 17 0 3.450322 -1.058030 -1.704924 14 17 0 3.451232 -1.054928 1.706290 15 17 0 -3.616020 1.903319 -0.001677 16 17 0 -3.451329 -1.055255 1.706080 17 17 0 -3.450496 -1.057644 -1.705156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059767 0.000000 3 C 2.059999 4.119766 0.000000 4 C 2.060375 2.923887 2.902929 0.000000 5 O 3.233217 1.173450 5.293215 3.846416 0.000000 6 O 3.233071 3.854473 3.812363 1.172765 4.599975 7 O 3.232293 5.292060 1.172295 3.820438 6.465509 8 C 2.060377 2.923939 2.903019 4.120644 3.846526 9 O 3.233077 3.854529 3.812483 5.293215 4.600110 10 P 2.445420 3.162563 3.231406 3.198063 4.011925 11 P 2.445442 3.163016 3.231809 3.198062 4.010347 12 Cl 4.064697 5.330526 3.621915 4.552284 6.242690 13 Cl 4.004161 3.965409 4.983264 5.228395 4.396662 14 Cl 4.004513 3.967915 4.981768 3.644506 4.399991 15 Cl 4.064693 5.330136 3.621410 4.552101 6.244193 16 Cl 4.004456 3.967187 4.981513 3.644566 4.401732 17 Cl 4.004162 3.965110 4.982761 5.228488 4.398981 6 7 8 9 10 6 O 0.000000 7 O 4.543737 0.000000 8 C 5.293211 3.820606 0.000000 9 O 6.465671 4.543974 1.172768 0.000000 10 P 4.054168 4.096122 3.197857 4.053904 0.000000 11 P 4.054647 4.094692 3.197810 4.054351 4.889701 12 Cl 5.181710 3.867685 4.549649 5.178099 6.354565 13 Cl 6.131724 5.798177 3.645050 3.943711 6.226259 14 Cl 3.942686 5.795987 5.229291 6.132793 6.226983 15 Cl 5.180892 3.869953 4.549913 5.177870 2.240286 16 Cl 3.942097 5.797581 5.229236 6.132262 2.241323 17 Cl 6.131391 5.799413 3.645019 3.942918 2.241332 11 12 13 14 15 11 P 0.000000 12 Cl 2.240285 0.000000 13 Cl 2.241335 3.420032 0.000000 14 Cl 2.241323 3.420062 3.411215 0.000000 15 Cl 6.354585 7.231883 7.848810 7.849485 0.000000 16 Cl 6.226929 7.849595 7.698554 6.902561 3.420047 17 Cl 6.226292 7.848640 6.900818 7.698819 3.420021 16 17 16 Cl 0.000000 17 Cl 3.411237 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000055 0.055201 0.000216 2 6 0 -0.000330 -2.004566 -0.000859 3 6 0 -0.000317 2.115199 0.001391 4 6 0 -0.000050 0.069013 2.060545 5 8 0 0.001261 -3.178015 -0.001426 6 8 0 -0.000453 0.092734 3.233070 7 8 0 0.001143 3.287493 0.002116 8 6 0 -0.000007 0.071236 -2.060098 9 8 0 -0.000405 0.096207 -3.232600 10 15 0 -2.444894 0.001901 0.000001 11 15 0 2.444806 0.001918 0.000018 12 17 0 3.615878 1.911751 -0.001655 13 17 0 3.450352 -1.049221 -1.705141 14 17 0 3.451268 -1.046861 1.706073 15 17 0 -3.616005 1.911713 -0.001236 16 17 0 -3.451292 -1.047231 1.705877 17 17 0 -3.450466 -1.048878 -1.705359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991489 0.1332215 0.1331114 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9733477637 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576029804 A.U. after 13 cycles Convg = 0.3189D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000145227 -0.000191153 -0.000000112 2 6 0.000177835 -0.000218351 0.000000412 3 6 0.000163478 0.000161158 0.000000244 4 6 -0.000029938 0.000137820 0.000184937 5 8 -0.000082431 0.000204524 -0.000000020 6 8 0.000017171 -0.000025895 -0.000184945 7 8 -0.000076187 -0.000172729 -0.000000099 8 6 -0.000031199 0.000137880 -0.000185154 9 8 0.000017924 -0.000026000 0.000185178 10 15 0.000130136 0.000013760 -0.000000367 11 15 -0.000141815 0.000008216 -0.000000283 12 17 0.000048668 -0.000012271 0.000000045 13 17 0.000012039 0.000000126 -0.000001114 14 17 0.000011834 -0.000000154 0.000001171 15 17 -0.000044992 -0.000011010 0.000000031 16 17 -0.000013555 -0.000003054 -0.000000324 17 17 -0.000013739 -0.000002868 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218351 RMS 0.000098554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204636 RMS 0.000065634 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.59D-06 DEPred=-2.63D-06 R= 9.85D-01 SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.4270D+00 3.0523D-02 Trust test= 9.85D-01 RLast= 1.02D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02289 0.02983 0.03095 Eigenvalues --- 0.03505 0.03820 0.04438 0.04440 0.04441 Eigenvalues --- 0.04441 0.04441 0.04442 0.05141 0.06420 Eigenvalues --- 0.06752 0.10130 0.10208 0.10340 0.10838 Eigenvalues --- 0.11435 0.11435 0.11435 0.11448 0.11449 Eigenvalues --- 0.13688 0.13703 0.13708 0.16550 0.17744 Eigenvalues --- 0.18222 0.22240 0.24963 0.24965 0.24988 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25036 Eigenvalues --- 0.27523 1.08773 1.08859 1.08896 1.12296 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.69413633D-07. DIIS coeffs: 0.85472 0.24515 -0.09987 Iteration 1 RMS(Cart)= 0.00252145 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89240 0.00001 0.00023 -0.00008 0.00015 3.89255 R2 3.89283 -0.00001 0.00020 -0.00027 -0.00007 3.89276 R3 3.89354 0.00000 0.00021 -0.00016 0.00005 3.89360 R4 3.89355 0.00000 0.00021 -0.00016 0.00005 3.89360 R5 4.62117 -0.00006 0.00050 -0.00037 0.00013 4.62130 R6 4.62122 -0.00007 0.00049 -0.00043 0.00006 4.62128 R7 2.21750 -0.00020 0.00017 -0.00030 -0.00014 2.21736 R8 2.21532 -0.00017 0.00016 -0.00026 -0.00010 2.21522 R9 2.21620 -0.00019 0.00016 -0.00028 -0.00012 2.21609 R10 2.21621 -0.00019 0.00016 -0.00028 -0.00012 2.21609 R11 4.23353 0.00001 -0.00007 -0.00001 -0.00008 4.23345 R12 4.23549 0.00001 -0.00003 -0.00005 -0.00008 4.23541 R13 4.23550 0.00001 -0.00003 -0.00005 -0.00008 4.23543 R14 4.23353 0.00001 -0.00007 -0.00001 -0.00007 4.23345 R15 4.23551 0.00001 -0.00003 -0.00005 -0.00008 4.23543 R16 4.23549 0.00001 -0.00003 -0.00005 -0.00008 4.23541 A1 1.57802 0.00005 0.00013 0.00093 0.00106 1.57908 A2 1.57806 0.00005 0.00013 0.00093 0.00107 1.57912 A3 1.54887 0.00004 0.00004 -0.00055 -0.00051 1.54835 A4 1.54914 -0.00015 -0.00004 -0.00092 -0.00097 1.54817 A5 1.56352 -0.00005 -0.00013 -0.00093 -0.00107 1.56246 A6 1.56358 -0.00005 -0.00013 -0.00093 -0.00106 1.56252 A7 1.59247 0.00014 0.00004 0.00091 0.00095 1.59341 A8 1.59271 -0.00003 -0.00003 0.00057 0.00054 1.59325 A9 1.57103 0.00000 0.00000 0.00002 0.00002 1.57105 A10 1.57102 0.00001 0.00001 0.00003 0.00004 1.57106 A11 1.57090 0.00000 0.00000 0.00002 0.00002 1.57092 A12 1.57086 0.00001 0.00001 0.00003 0.00004 1.57090 A13 2.09907 0.00010 -0.00018 0.00061 0.00043 2.09950 A14 2.04772 0.00000 -0.00021 -0.00032 -0.00053 2.04719 A15 2.04747 0.00000 -0.00021 -0.00032 -0.00052 2.04695 A16 1.73628 -0.00007 0.00027 0.00001 0.00029 1.73657 A17 1.73626 -0.00007 0.00027 0.00001 0.00028 1.73654 A18 1.72966 0.00000 0.00021 -0.00002 0.00019 1.72985 A19 2.09906 0.00011 -0.00018 0.00063 0.00045 2.09951 A20 2.04745 0.00000 -0.00021 -0.00032 -0.00053 2.04692 A21 2.04775 0.00000 -0.00021 -0.00033 -0.00054 2.04721 A22 1.73627 -0.00007 0.00027 0.00000 0.00027 1.73654 A23 1.73629 -0.00007 0.00027 0.00000 0.00027 1.73657 A24 1.72965 0.00001 0.00022 0.00000 0.00022 1.72986 A25 3.14308 -0.00018 -0.00043 -0.00202 -0.00246 3.14063 A26 3.14296 -0.00017 -0.00040 -0.00187 -0.00227 3.14070 A27 3.14216 -0.00004 -0.00011 -0.00036 -0.00048 3.14168 A28 3.14217 -0.00004 -0.00012 -0.00037 -0.00049 3.14168 A29 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A30 3.14153 0.00000 0.00000 0.00000 0.00000 3.14152 A31 3.12391 0.00004 0.00048 -0.00141 -0.00093 3.12298 A32 3.15925 -0.00004 -0.00048 0.00141 0.00093 3.16018 D1 -3.14048 0.00000 0.00000 -0.00003 -0.00003 -3.14052 D2 1.02945 0.00000 -0.00003 -0.00032 -0.00035 1.02910 D3 -1.02751 0.00000 0.00003 0.00026 0.00029 -1.02722 D4 0.00116 0.00000 0.00000 -0.00003 -0.00003 0.00113 D5 -2.11210 0.00000 -0.00003 -0.00031 -0.00034 -2.11244 D6 2.11413 0.00000 0.00003 0.00026 0.00029 2.11442 D7 1.56468 -0.00005 -0.00013 -0.00096 -0.00109 1.56359 D8 -0.54857 -0.00005 -0.00016 -0.00125 -0.00141 -0.54998 D9 -2.60553 -0.00005 -0.00010 -0.00067 -0.00077 -2.60630 D10 -1.56243 0.00005 0.00013 0.00090 0.00103 -1.56139 D11 2.60750 0.00005 0.00011 0.00061 0.00072 2.60822 D12 0.55055 0.00005 0.00016 0.00119 0.00135 0.55190 D13 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00023 D14 -2.12258 -0.00002 -0.00002 -0.00058 -0.00060 -2.12318 D15 2.12263 0.00002 0.00002 0.00059 0.00061 2.12325 D16 -2.12306 -0.00002 -0.00003 -0.00059 -0.00061 -2.12367 D17 2.03779 -0.00004 -0.00005 -0.00117 -0.00122 2.03657 D18 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00020 D19 2.12214 0.00002 0.00003 0.00060 0.00063 2.12276 D20 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D21 -2.03819 0.00004 0.00005 0.00118 0.00123 -2.03695 D22 3.14026 0.00000 0.00000 0.00004 0.00004 3.14029 D23 1.02730 0.00000 -0.00003 -0.00024 -0.00027 1.02703 D24 -1.02964 0.00000 0.00002 0.00032 0.00034 -1.02930 D25 -0.00139 0.00000 0.00000 0.00003 0.00003 -0.00135 D26 -2.11434 0.00000 -0.00003 -0.00024 -0.00027 -2.11461 D27 2.11190 0.00000 0.00002 0.00031 0.00034 2.11224 D28 -1.56491 0.00005 0.00013 0.00097 0.00110 -1.56381 D29 2.60532 0.00005 0.00010 0.00069 0.00079 2.60611 D30 0.54838 0.00004 0.00015 0.00125 0.00140 0.54978 D31 1.56220 -0.00005 -0.00013 -0.00089 -0.00103 1.56117 D32 -0.55076 -0.00004 -0.00016 -0.00117 -0.00133 -0.55209 D33 -2.60770 -0.00005 -0.00011 -0.00062 -0.00072 -2.60842 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.009296 0.001800 NO RMS Displacement 0.002522 0.001200 NO Predicted change in Energy=-1.251751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000056 0.047415 0.000184 2 6 0 0.000243 -2.012433 -0.000417 3 6 0 0.000224 2.107376 0.000899 4 6 0 0.000034 0.063883 2.060520 5 8 0 -0.000785 -3.185809 -0.000713 6 8 0 0.000194 0.089941 3.232934 7 8 0 -0.000733 3.279617 0.001365 8 6 0 0.000082 0.065174 -2.060142 9 8 0 0.000271 0.091951 -3.232543 10 15 0 -2.444812 -0.007692 -0.000024 11 15 0 2.444911 -0.007688 -0.000001 12 17 0 3.618244 1.900710 -0.002038 13 17 0 3.448578 -1.060661 -1.705078 14 17 0 3.449483 -1.057649 1.706386 15 17 0 -3.618134 1.900713 -0.001642 16 17 0 -3.449349 -1.058005 1.706169 17 17 0 -3.448523 -1.060328 -1.705283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059849 0.000000 3 C 2.059961 4.119809 0.000000 4 C 2.060402 2.925500 2.901363 0.000000 5 O 3.233225 1.173377 5.293185 3.848270 0.000000 6 O 3.233029 3.856752 3.810000 1.172703 4.602935 7 O 3.232202 5.292051 1.172242 3.818517 6.465427 8 C 2.060403 2.925563 2.901461 4.120663 3.848395 9 O 3.233035 3.856822 3.810129 5.293138 4.603090 10 P 2.445489 3.161848 3.232911 3.198162 4.009202 11 P 2.445476 3.161550 3.232645 3.198171 4.010222 12 Cl 4.065217 5.329411 3.623919 4.551871 6.242600 13 Cl 4.003506 3.962669 4.983770 5.228459 4.395363 14 Cl 4.003853 3.965103 4.982314 3.644440 4.398591 15 Cl 4.065220 5.329669 3.624256 4.551659 6.241628 16 Cl 4.003839 3.965231 4.982684 3.644508 4.396998 17 Cl 4.003550 3.963214 4.983900 5.228544 4.394329 6 7 8 9 10 6 O 0.000000 7 O 4.540603 0.000000 8 C 5.293134 3.818698 0.000000 9 O 6.465478 4.540857 1.172707 0.000000 10 P 4.054579 4.096331 3.197953 4.054324 0.000000 11 P 4.054385 4.097262 3.197918 4.054074 4.889723 12 Cl 5.180175 3.872775 4.549295 5.176630 6.356308 13 Cl 6.131818 5.800665 3.644955 3.943664 6.224789 14 Cl 3.942702 5.798531 5.229324 6.132835 6.225508 15 Cl 5.180124 3.871302 4.549518 5.177181 2.240245 16 Cl 3.943113 5.797782 5.229264 6.132957 2.241283 17 Cl 6.132109 5.799572 3.644936 3.943914 2.241291 11 12 13 14 15 11 P 0.000000 12 Cl 2.240246 0.000000 13 Cl 2.241291 3.420359 0.000000 14 Cl 2.241280 3.420392 3.411465 0.000000 15 Cl 6.356297 7.236378 7.849194 7.849871 0.000000 16 Cl 6.225470 7.850021 7.695323 6.898831 3.420398 17 Cl 6.224837 7.849076 6.897101 7.695581 3.420369 16 17 16 Cl 0.000000 17 Cl 3.411453 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000039 0.056495 0.000222 2 6 0 0.000221 -2.003353 -0.001044 3 6 0 0.000212 2.116455 0.001600 4 6 0 0.000019 0.072299 2.060563 5 8 0 -0.000811 -3.176729 -0.001718 6 8 0 0.000180 0.097979 3.232985 7 8 0 -0.000741 3.288697 0.002444 8 6 0 0.000063 0.074918 -2.060099 9 8 0 0.000251 0.102073 -3.232492 10 15 0 -2.444829 0.001395 -0.000003 11 15 0 2.444893 0.001385 0.000016 12 17 0 3.618232 1.909781 -0.001407 13 17 0 3.448556 -1.051041 -1.705401 14 17 0 3.449464 -1.049128 1.706064 15 17 0 -3.618146 1.909803 -0.001004 16 17 0 -3.449367 -1.049466 1.705853 17 17 0 -3.448545 -1.050690 -1.705599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991176 0.1332433 0.1331294 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9933969223 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576030631 A.U. after 12 cycles Convg = 0.7105D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000106820 -0.000072368 0.000000207 2 6 -0.000116352 -0.000063176 0.000000168 3 6 -0.000107526 0.000035442 -0.000000025 4 6 0.000009601 0.000044274 0.000044284 5 8 0.000053615 0.000065159 -0.000000019 6 8 -0.000006744 -0.000010098 -0.000053343 7 8 0.000049841 -0.000047106 -0.000000068 8 6 0.000009527 0.000044237 -0.000044613 9 8 -0.000006721 -0.000010125 0.000053643 10 15 0.000205965 0.000008626 -0.000000209 11 15 -0.000197771 0.000012081 -0.000000278 12 17 0.000052830 -0.000011459 0.000000119 13 17 0.000036265 0.000003371 0.000002429 14 17 0.000036027 0.000003205 -0.000002389 15 17 -0.000055103 -0.000012222 0.000000067 16 17 -0.000035044 0.000005030 -0.000001526 17 17 -0.000035230 0.000005130 0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205965 RMS 0.000057039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000118754 RMS 0.000041862 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.27D-07 DEPred=-1.25D-06 R= 6.61D-01 SS= 1.41D+00 RLast= 6.48D-03 DXNew= 1.4270D+00 1.9434D-02 Trust test= 6.61D-01 RLast= 6.48D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02044 0.02980 0.03093 Eigenvalues --- 0.03511 0.03945 0.04438 0.04440 0.04441 Eigenvalues --- 0.04441 0.04442 0.04448 0.05151 0.06420 Eigenvalues --- 0.09508 0.09955 0.10130 0.10259 0.10697 Eigenvalues --- 0.11435 0.11435 0.11436 0.11443 0.11449 Eigenvalues --- 0.13684 0.13703 0.13707 0.16597 0.17732 Eigenvalues --- 0.18605 0.22050 0.24556 0.24960 0.24971 Eigenvalues --- 0.24987 0.24988 0.25000 0.25000 0.25000 Eigenvalues --- 0.29184 1.06642 1.08792 1.08859 1.08903 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.21484114D-07. DIIS coeffs: 0.91175 0.21574 -0.18414 0.05666 Iteration 1 RMS(Cart)= 0.00093205 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89255 0.00000 -0.00014 0.00027 0.00013 3.89268 R2 3.89276 -0.00001 -0.00011 0.00011 0.00000 3.89276 R3 3.89360 -0.00001 -0.00012 0.00018 0.00006 3.89365 R4 3.89360 -0.00001 -0.00012 0.00018 0.00006 3.89366 R5 4.62130 -0.00008 -0.00025 -0.00049 -0.00074 4.62057 R6 4.62128 -0.00007 -0.00023 -0.00047 -0.00070 4.62058 R7 2.21736 -0.00007 -0.00009 -0.00003 -0.00012 2.21724 R8 2.21522 -0.00005 -0.00009 0.00000 -0.00009 2.21513 R9 2.21609 -0.00005 -0.00009 -0.00001 -0.00010 2.21599 R10 2.21609 -0.00005 -0.00009 -0.00001 -0.00010 2.21599 R11 4.23345 0.00002 0.00002 0.00022 0.00024 4.23369 R12 4.23541 0.00001 0.00000 0.00018 0.00018 4.23559 R13 4.23543 0.00001 0.00000 0.00018 0.00018 4.23561 R14 4.23345 0.00002 0.00002 0.00022 0.00024 4.23369 R15 4.23543 0.00001 0.00001 0.00018 0.00018 4.23561 R16 4.23541 0.00001 0.00001 0.00018 0.00018 4.23559 A1 1.57908 0.00001 -0.00012 0.00059 0.00048 1.57956 A2 1.57912 0.00001 -0.00012 0.00060 0.00048 1.57960 A3 1.54835 -0.00008 -0.00004 -0.00032 -0.00036 1.54799 A4 1.54817 0.00005 0.00006 -0.00019 -0.00012 1.54805 A5 1.56246 -0.00001 0.00012 -0.00060 -0.00048 1.56198 A6 1.56252 -0.00001 0.00012 -0.00059 -0.00048 1.56204 A7 1.59341 -0.00004 -0.00006 0.00020 0.00014 1.59355 A8 1.59325 0.00007 0.00003 0.00032 0.00035 1.59360 A9 1.57105 0.00000 0.00000 0.00000 0.00000 1.57105 A10 1.57106 0.00000 -0.00001 0.00003 0.00002 1.57109 A11 1.57092 0.00000 0.00000 0.00000 0.00000 1.57092 A12 1.57090 0.00000 -0.00001 0.00003 0.00003 1.57093 A13 2.09950 0.00010 0.00007 0.00048 0.00055 2.10006 A14 2.04719 0.00004 0.00011 -0.00004 0.00008 2.04727 A15 2.04695 0.00004 0.00011 -0.00003 0.00008 2.04703 A16 1.73657 -0.00010 -0.00014 -0.00020 -0.00033 1.73623 A17 1.73654 -0.00010 -0.00014 -0.00020 -0.00033 1.73621 A18 1.72985 -0.00005 -0.00010 -0.00014 -0.00025 1.72961 A19 2.09951 0.00010 0.00007 0.00048 0.00055 2.10006 A20 2.04692 0.00005 0.00011 -0.00003 0.00009 2.04701 A21 2.04721 0.00005 0.00011 -0.00003 0.00008 2.04729 A22 1.73654 -0.00009 -0.00013 -0.00019 -0.00033 1.73621 A23 1.73657 -0.00009 -0.00013 -0.00019 -0.00033 1.73624 A24 1.72986 -0.00006 -0.00011 -0.00015 -0.00026 1.72961 A25 3.14063 0.00012 0.00056 0.00068 0.00124 3.14187 A26 3.14070 0.00011 0.00052 0.00064 0.00116 3.14186 A27 3.14168 0.00001 0.00013 -0.00006 0.00007 3.14175 A28 3.14168 0.00001 0.00014 -0.00008 0.00006 3.14174 A29 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A30 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 A31 3.12298 0.00002 -0.00039 0.00065 0.00026 3.12324 A32 3.16018 -0.00002 0.00039 -0.00065 -0.00026 3.15993 D1 -3.14052 0.00000 0.00000 -0.00003 -0.00003 -3.14054 D2 1.02910 0.00000 0.00002 -0.00016 -0.00013 1.02897 D3 -1.02722 0.00000 -0.00002 0.00010 0.00008 -1.02714 D4 0.00113 0.00000 0.00000 -0.00003 -0.00003 0.00110 D5 -2.11244 0.00000 0.00002 -0.00015 -0.00013 -2.11257 D6 2.11442 0.00000 -0.00002 0.00011 0.00008 2.11450 D7 1.56359 -0.00001 0.00012 -0.00062 -0.00051 1.56309 D8 -0.54998 -0.00001 0.00014 -0.00075 -0.00061 -0.55059 D9 -2.60630 -0.00002 0.00009 -0.00049 -0.00040 -2.60670 D10 -1.56139 0.00001 -0.00012 0.00057 0.00045 -1.56094 D11 2.60822 0.00002 -0.00009 0.00044 0.00035 2.60857 D12 0.55190 0.00001 -0.00014 0.00070 0.00056 0.55246 D13 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D14 -2.12318 -0.00001 0.00002 -0.00024 -0.00021 -2.12339 D15 2.12325 0.00001 -0.00002 0.00024 0.00022 2.12347 D16 -2.12367 -0.00001 0.00003 -0.00023 -0.00020 -2.12387 D17 2.03657 -0.00001 0.00005 -0.00047 -0.00042 2.03614 D18 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D19 2.12276 0.00001 -0.00003 0.00025 0.00022 2.12298 D20 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D21 -2.03695 0.00001 -0.00005 0.00049 0.00043 -2.03652 D22 3.14029 0.00000 0.00000 0.00004 0.00004 3.14033 D23 1.02703 0.00000 0.00002 -0.00010 -0.00008 1.02696 D24 -1.02930 0.00000 -0.00002 0.00017 0.00014 -1.02915 D25 -0.00135 0.00000 0.00000 0.00003 0.00003 -0.00132 D26 -2.11461 0.00000 0.00002 -0.00010 -0.00008 -2.11469 D27 2.11224 0.00000 -0.00002 0.00016 0.00014 2.11238 D28 -1.56381 0.00001 -0.00012 0.00063 0.00051 -1.56330 D29 2.60611 0.00001 -0.00009 0.00049 0.00040 2.60651 D30 0.54978 0.00001 -0.00014 0.00076 0.00062 0.55040 D31 1.56117 -0.00001 0.00012 -0.00056 -0.00044 1.56073 D32 -0.55209 -0.00001 0.00014 -0.00070 -0.00056 -0.55265 D33 -2.60842 -0.00001 0.00009 -0.00043 -0.00034 -2.60876 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002935 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-4.047635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000027 0.047627 0.000182 2 6 0 -0.000086 -2.012292 -0.000401 3 6 0 -0.000079 2.107589 0.000880 4 6 0 -0.000074 0.065099 2.060540 5 8 0 0.000206 -3.185607 -0.000687 6 8 0 -0.000010 0.091494 3.232893 7 8 0 0.000199 3.279783 0.001337 8 6 0 -0.000028 0.066357 -2.060167 9 8 0 0.000074 0.093452 -3.232507 10 15 0 -2.444491 -0.008063 -0.000024 11 15 0 2.444443 -0.008066 -0.000003 12 17 0 3.619351 1.899513 -0.001988 13 17 0 3.448064 -1.061439 -1.704986 14 17 0 3.448955 -1.058509 1.706249 15 17 0 -3.619400 1.899515 -0.001603 16 17 0 -3.448963 -1.058838 1.706048 17 17 0 -3.448152 -1.061100 -1.705190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059919 0.000000 3 C 2.059962 4.119882 0.000000 4 C 2.060432 2.926266 2.900684 0.000000 5 O 3.233234 1.173315 5.293196 3.849122 0.000000 6 O 3.233009 3.857474 3.809271 1.172650 4.603849 7 O 3.232156 5.292075 1.172194 3.817658 6.465390 8 C 2.060434 2.926332 2.900783 4.120707 3.849250 9 O 3.233014 3.857548 3.809402 5.293123 4.604008 10 P 2.445098 3.161021 3.232821 3.197882 4.009156 11 P 2.445105 3.161114 3.232907 3.197945 4.008873 12 Cl 4.065635 5.329404 3.625407 4.551849 6.241526 13 Cl 4.003369 3.962256 4.984216 5.228569 4.393683 14 Cl 4.003709 3.964624 4.982801 3.644697 4.396822 15 Cl 4.065631 5.329322 3.625298 4.551598 6.241796 16 Cl 4.003674 3.964315 4.982836 3.644686 4.396915 17 Cl 4.003390 3.962352 4.984022 5.228603 4.394318 6 7 8 9 10 6 O 0.000000 7 O 4.539619 0.000000 8 C 5.293119 3.817840 0.000000 9 O 6.465400 4.539873 1.172653 0.000000 10 P 4.054275 4.097126 3.197675 4.054029 0.000000 11 P 4.054242 4.096862 3.197695 4.053928 4.888934 12 Cl 5.180074 3.873424 4.549337 5.176609 6.356810 13 Cl 6.131976 5.800475 3.645191 3.944076 6.224042 14 Cl 3.943160 5.798398 5.229407 6.132953 6.224750 15 Cl 5.179854 3.873842 4.549507 5.176987 2.240373 16 Cl 3.943322 5.798827 5.229301 6.132940 2.241378 17 Cl 6.132113 5.800571 3.645096 3.944103 2.241386 11 12 13 14 15 11 P 0.000000 12 Cl 2.240373 0.000000 13 Cl 2.241388 3.420055 0.000000 14 Cl 2.241377 3.420088 3.411237 0.000000 15 Cl 6.356813 7.238752 7.849702 7.850371 0.000000 16 Cl 6.224706 7.850496 7.694423 6.897918 3.420084 17 Cl 6.224084 7.849568 6.896216 7.694674 3.420055 16 17 16 Cl 0.000000 17 Cl 3.411239 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000018 0.056943 0.000221 2 6 0 -0.000075 -2.002976 -0.001106 3 6 0 -0.000071 2.116905 0.001664 4 6 0 -0.000064 0.073670 2.060586 5 8 0 0.000218 -3.176290 -0.001816 6 8 0 0.000000 0.099641 3.232948 7 8 0 0.000206 3.289098 0.002545 8 6 0 -0.000019 0.076418 -2.060120 9 8 0 0.000082 0.103937 -3.232451 10 15 0 -2.444481 0.001251 -0.000004 11 15 0 2.444453 0.001252 0.000016 12 17 0 3.619359 1.908832 -0.001280 13 17 0 3.448074 -1.051503 -1.705349 14 17 0 3.448966 -1.049807 1.705887 15 17 0 -3.619393 1.908829 -0.000893 16 17 0 -3.448952 -1.050141 1.705689 17 17 0 -3.448142 -1.051170 -1.705550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991393 0.1332437 0.1331300 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0023694788 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031045 A.U. after 12 cycles Convg = 0.4336D-09 -V/T = 2.2190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000047485 0.000055528 0.000000456 2 6 0.000034506 0.000043655 -0.000000038 3 6 0.000032414 -0.000044403 -0.000000249 4 6 0.000011930 -0.000056593 -0.000045216 5 8 -0.000015575 -0.000032438 0.000000022 6 8 -0.000004770 0.000024124 0.000035175 7 8 -0.000014724 0.000036697 0.000000015 8 6 0.000012476 -0.000056723 0.000044944 9 8 -0.000005129 0.000024166 -0.000034937 10 15 0.000065394 0.000003195 -0.000000203 11 15 -0.000069138 0.000002537 -0.000000333 12 17 0.000018224 -0.000012232 0.000000148 13 17 0.000012918 0.000006358 0.000003274 14 17 0.000012650 0.000006223 -0.000003199 15 17 -0.000017768 -0.000012023 0.000000090 16 17 -0.000012868 0.000005926 -0.000003330 17 17 -0.000013056 0.000006004 0.000003381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069138 RMS 0.000027880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041649 RMS 0.000018449 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.14D-07 DEPred=-4.05D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.21D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.02041 0.02976 0.03089 Eigenvalues --- 0.03510 0.03867 0.04438 0.04440 0.04441 Eigenvalues --- 0.04441 0.04442 0.04454 0.06420 0.07459 Eigenvalues --- 0.09002 0.09927 0.10130 0.10334 0.10532 Eigenvalues --- 0.11435 0.11435 0.11436 0.11447 0.11449 Eigenvalues --- 0.13689 0.13703 0.13706 0.16522 0.17720 Eigenvalues --- 0.18844 0.19457 0.23504 0.24959 0.24987 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.25047 Eigenvalues --- 0.30239 1.08743 1.08859 1.08889 1.20144 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.48375478D-08. DIIS coeffs: 0.84678 0.22110 -0.02935 -0.09013 0.05161 Iteration 1 RMS(Cart)= 0.00021382 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.89268 -0.00001 -0.00014 0.00014 0.00000 3.89268 R2 3.89276 -0.00001 -0.00011 0.00011 0.00000 3.89277 R3 3.89365 -0.00001 -0.00012 0.00011 -0.00001 3.89364 R4 3.89366 -0.00001 -0.00012 0.00011 -0.00001 3.89365 R5 4.62057 -0.00002 -0.00018 -0.00015 -0.00033 4.62024 R6 4.62058 -0.00003 -0.00019 -0.00016 -0.00035 4.62023 R7 2.21724 0.00003 -0.00007 0.00007 0.00000 2.21724 R8 2.21513 0.00004 -0.00007 0.00008 0.00001 2.21513 R9 2.21599 0.00004 -0.00007 0.00008 0.00001 2.21599 R10 2.21599 0.00004 -0.00007 0.00008 0.00001 2.21600 R11 4.23369 0.00000 0.00001 0.00005 0.00007 4.23376 R12 4.23559 0.00000 0.00000 0.00006 0.00006 4.23565 R13 4.23561 0.00000 0.00000 0.00006 0.00006 4.23567 R14 4.23369 0.00000 0.00001 0.00005 0.00007 4.23376 R15 4.23561 0.00000 0.00000 0.00006 0.00006 4.23567 R16 4.23559 0.00000 0.00000 0.00006 0.00006 4.23565 A1 1.57956 -0.00001 -0.00011 0.00005 -0.00006 1.57950 A2 1.57960 -0.00001 -0.00011 0.00005 -0.00006 1.57954 A3 1.54799 0.00002 0.00005 -0.00005 0.00000 1.54799 A4 1.54805 -0.00002 0.00001 -0.00008 -0.00006 1.54798 A5 1.56198 0.00001 0.00011 -0.00005 0.00006 1.56204 A6 1.56204 0.00001 0.00011 -0.00005 0.00006 1.56210 A7 1.59355 0.00002 -0.00002 0.00008 0.00006 1.59361 A8 1.59360 -0.00002 -0.00005 0.00005 0.00000 1.59360 A9 1.57105 0.00001 0.00000 0.00002 0.00002 1.57108 A10 1.57109 -0.00001 0.00000 -0.00002 -0.00003 1.57106 A11 1.57092 0.00001 0.00000 0.00003 0.00003 1.57095 A12 1.57093 -0.00001 0.00000 -0.00002 -0.00003 1.57090 A13 2.10006 0.00004 0.00003 0.00020 0.00023 2.10029 A14 2.04727 0.00002 0.00010 0.00001 0.00011 2.04738 A15 2.04703 0.00002 0.00010 0.00002 0.00012 2.04715 A16 1.73623 -0.00004 -0.00010 -0.00012 -0.00023 1.73601 A17 1.73621 -0.00004 -0.00010 -0.00012 -0.00023 1.73598 A18 1.72961 -0.00002 -0.00009 -0.00005 -0.00013 1.72947 A19 2.10006 0.00004 0.00003 0.00020 0.00023 2.10029 A20 2.04701 0.00002 0.00010 0.00002 0.00012 2.04712 A21 2.04729 0.00002 0.00010 0.00001 0.00011 2.04741 A22 1.73621 -0.00004 -0.00010 -0.00012 -0.00023 1.73598 A23 1.73624 -0.00004 -0.00010 -0.00012 -0.00023 1.73601 A24 1.72961 -0.00002 -0.00009 -0.00005 -0.00013 1.72947 A25 3.14187 -0.00003 -0.00021 -0.00009 -0.00030 3.14157 A26 3.14186 -0.00003 -0.00020 -0.00009 -0.00029 3.14157 A27 3.14175 0.00001 -0.00001 0.00024 0.00024 3.14199 A28 3.14174 0.00001 0.00000 0.00025 0.00025 3.14199 A29 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A30 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A31 3.12324 -0.00004 -0.00019 -0.00042 -0.00062 3.12263 A32 3.15993 0.00004 0.00019 0.00042 0.00062 3.16054 D1 -3.14054 0.00000 0.00000 -0.00002 -0.00002 -3.14057 D2 1.02897 0.00000 0.00003 -0.00004 -0.00001 1.02895 D3 -1.02714 0.00000 -0.00002 0.00000 -0.00002 -1.02717 D4 0.00110 0.00000 0.00000 -0.00002 -0.00002 0.00108 D5 -2.11257 0.00000 0.00003 -0.00004 -0.00002 -2.11259 D6 2.11450 0.00000 -0.00002 0.00000 -0.00003 2.11448 D7 1.56309 0.00001 0.00011 -0.00008 0.00004 1.56312 D8 -0.55059 0.00001 0.00014 -0.00009 0.00005 -0.55054 D9 -2.60670 0.00001 0.00009 -0.00005 0.00004 -2.60666 D10 -1.56094 -0.00001 -0.00011 0.00003 -0.00008 -1.56102 D11 2.60857 -0.00001 -0.00008 0.00001 -0.00008 2.60849 D12 0.55246 -0.00001 -0.00014 0.00005 -0.00008 0.55237 D13 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D14 -2.12339 0.00000 0.00004 -0.00005 -0.00001 -2.12340 D15 2.12347 0.00000 -0.00004 0.00005 0.00001 2.12348 D16 -2.12387 0.00000 0.00004 -0.00004 0.00000 -2.12387 D17 2.03614 0.00000 0.00008 -0.00009 -0.00002 2.03613 D18 -0.00019 0.00000 0.00000 0.00001 0.00000 -0.00018 D19 2.12298 0.00000 -0.00004 0.00006 0.00002 2.12300 D20 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D21 -2.03652 0.00000 -0.00008 0.00010 0.00003 -2.03649 D22 3.14033 0.00000 0.00000 0.00003 0.00003 3.14036 D23 1.02696 0.00000 0.00002 0.00000 0.00003 1.02698 D24 -1.02915 0.00000 -0.00003 0.00005 0.00002 -1.02914 D25 -0.00132 0.00000 0.00000 0.00003 0.00003 -0.00129 D26 -2.11469 0.00000 0.00002 0.00001 0.00003 -2.11466 D27 2.11238 0.00000 -0.00003 0.00005 0.00002 2.11240 D28 -1.56330 -0.00001 -0.00011 0.00008 -0.00003 -1.56333 D29 2.60651 -0.00001 -0.00009 0.00006 -0.00003 2.60648 D30 0.55040 -0.00001 -0.00014 0.00010 -0.00004 0.55036 D31 1.56073 0.00001 0.00011 -0.00002 0.00009 1.56081 D32 -0.55265 0.00001 0.00014 -0.00005 0.00009 -0.55256 D33 -2.60876 0.00001 0.00008 0.00000 0.00008 -2.60868 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-9.096963D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0599 -DE/DX = 0.0 ! ! R2 R(1,3) 2.06 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0604 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0604 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4451 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4451 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1733 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1722 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1726 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1727 -DE/DX = 0.0 ! ! R11 R(10,15) 2.2404 -DE/DX = 0.0 ! ! R12 R(10,16) 2.2414 -DE/DX = 0.0 ! ! R13 R(10,17) 2.2414 -DE/DX = 0.0 ! ! R14 R(11,12) 2.2404 -DE/DX = 0.0 ! ! R15 R(11,13) 2.2414 -DE/DX = 0.0 ! ! R16 R(11,14) 2.2414 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.5021 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.5046 -DE/DX = 0.0 ! ! A3 A(2,1,10) 88.6933 -DE/DX = 0.0 ! ! A4 A(2,1,11) 88.6965 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.4947 -DE/DX = 0.0 ! ! A6 A(3,1,8) 89.4986 -DE/DX = 0.0 ! ! A7 A(3,1,10) 91.3036 -DE/DX = 0.0 ! ! A8 A(3,1,11) 91.3066 -DE/DX = 0.0 ! ! A9 A(4,1,10) 90.0146 -DE/DX = 0.0 ! ! A10 A(4,1,11) 90.0167 -DE/DX = 0.0 ! ! A11 A(8,1,10) 90.007 -DE/DX = 0.0 ! ! A12 A(8,1,11) 90.0076 -DE/DX = 0.0 ! ! A13 A(1,10,15) 120.3245 -DE/DX = 0.0 ! ! A14 A(1,10,16) 117.2998 -DE/DX = 0.0 ! ! A15 A(1,10,17) 117.2861 -DE/DX = 0.0 ! ! A16 A(15,10,16) 99.4789 -DE/DX = 0.0 ! ! A17 A(15,10,17) 99.4775 -DE/DX = 0.0 ! ! A18 A(16,10,17) 99.0992 -DE/DX = 0.0 ! ! A19 A(1,11,12) 120.3244 -DE/DX = 0.0 ! ! A20 A(1,11,13) 117.2848 -DE/DX = 0.0 ! ! A21 A(1,11,14) 117.3012 -DE/DX = 0.0 ! ! A22 A(12,11,13) 99.4774 -DE/DX = 0.0 ! ! A23 A(12,11,14) 99.4791 -DE/DX = 0.0 ! ! A24 A(13,11,14) 99.0991 -DE/DX = 0.0 ! ! A25 L(1,2,5,10,-1) 180.0159 -DE/DX = 0.0 ! ! A26 L(1,3,7,10,-1) 180.0151 -DE/DX = 0.0 ! ! A27 L(1,4,6,11,-1) 180.0092 -DE/DX = 0.0 ! ! A28 L(1,8,9,11,-1) 180.0086 -DE/DX = 0.0 ! ! A29 L(1,2,5,10,-2) 180.0029 -DE/DX = 0.0 ! ! A30 L(1,3,7,10,-2) 179.9962 -DE/DX = 0.0 ! ! A31 L(1,4,6,11,-2) 178.9485 -DE/DX = 0.0 ! ! A32 L(1,8,9,11,-2) 181.0504 -DE/DX = 0.0 ! ! D1 D(2,1,10,15) -179.9399 -DE/DX = 0.0 ! ! D2 D(2,1,10,16) 58.9554 -DE/DX = 0.0 ! ! D3 D(2,1,10,17) -58.851 -DE/DX = 0.0 ! ! D4 D(3,1,10,15) 0.0633 -DE/DX = 0.0 ! ! D5 D(3,1,10,16) -121.0414 -DE/DX = 0.0 ! ! D6 D(3,1,10,17) 121.1522 -DE/DX = 0.0 ! ! D7 D(4,1,10,15) 89.5582 -DE/DX = 0.0 ! ! D8 D(4,1,10,16) -31.5464 -DE/DX = 0.0 ! ! D9 D(4,1,10,17) -149.3529 -DE/DX = 0.0 ! ! D10 D(8,1,10,15) -89.4353 -DE/DX = 0.0 ! ! D11 D(8,1,10,16) 149.46 -DE/DX = 0.0 ! ! D12 D(8,1,10,17) 31.6536 -DE/DX = 0.0 ! ! D13 D(15,10,11,12) -0.0125 -DE/DX = 0.0 ! ! D14 D(15,10,11,13) -121.6612 -DE/DX = 0.0 ! ! D15 D(15,10,11,14) 121.6656 -DE/DX = 0.0 ! ! D16 D(16,10,11,12) -121.6888 -DE/DX = 0.0 ! ! D17 D(16,10,11,13) 116.6625 -DE/DX = 0.0 ! ! D18 D(16,10,11,14) -0.0107 -DE/DX = 0.0 ! ! D19 D(17,10,11,12) 121.638 -DE/DX = 0.0 ! ! D20 D(17,10,11,13) -0.0107 -DE/DX = 0.0 ! ! D21 D(17,10,11,14) -116.6839 -DE/DX = 0.0 ! ! D22 D(2,1,11,12) 179.9276 -DE/DX = 0.0 ! ! D23 D(2,1,11,13) 58.8402 -DE/DX = 0.0 ! ! D24 D(2,1,11,14) -58.9662 -DE/DX = 0.0 ! ! D25 D(3,1,11,12) -0.0756 -DE/DX = 0.0 ! ! D26 D(3,1,11,13) -121.163 -DE/DX = 0.0 ! ! D27 D(3,1,11,14) 121.0306 -DE/DX = 0.0 ! ! D28 D(4,1,11,12) -89.5706 -DE/DX = 0.0 ! ! D29 D(4,1,11,13) 149.342 -DE/DX = 0.0 ! ! D30 D(4,1,11,14) 31.5356 -DE/DX = 0.0 ! ! D31 D(8,1,11,12) 89.423 -DE/DX = 0.0 ! ! D32 D(8,1,11,13) -31.6644 -DE/DX = 0.0 ! ! D33 D(8,1,11,14) -149.4708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000027 0.047627 0.000182 2 6 0 -0.000086 -2.012292 -0.000401 3 6 0 -0.000079 2.107589 0.000880 4 6 0 -0.000074 0.065099 2.060540 5 8 0 0.000206 -3.185607 -0.000687 6 8 0 -0.000010 0.091494 3.232893 7 8 0 0.000199 3.279783 0.001337 8 6 0 -0.000028 0.066357 -2.060167 9 8 0 0.000074 0.093452 -3.232507 10 15 0 -2.444491 -0.008063 -0.000024 11 15 0 2.444443 -0.008066 -0.000003 12 17 0 3.619351 1.899513 -0.001988 13 17 0 3.448064 -1.061439 -1.704986 14 17 0 3.448955 -1.058509 1.706249 15 17 0 -3.619400 1.899515 -0.001603 16 17 0 -3.448963 -1.058838 1.706048 17 17 0 -3.448152 -1.061100 -1.705190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059919 0.000000 3 C 2.059962 4.119882 0.000000 4 C 2.060432 2.926266 2.900684 0.000000 5 O 3.233234 1.173315 5.293196 3.849122 0.000000 6 O 3.233009 3.857474 3.809271 1.172650 4.603849 7 O 3.232156 5.292075 1.172194 3.817658 6.465390 8 C 2.060434 2.926332 2.900783 4.120707 3.849250 9 O 3.233014 3.857548 3.809402 5.293123 4.604008 10 P 2.445098 3.161021 3.232821 3.197882 4.009156 11 P 2.445105 3.161114 3.232907 3.197945 4.008873 12 Cl 4.065635 5.329404 3.625407 4.551849 6.241526 13 Cl 4.003369 3.962256 4.984216 5.228569 4.393683 14 Cl 4.003709 3.964624 4.982801 3.644697 4.396822 15 Cl 4.065631 5.329322 3.625298 4.551598 6.241796 16 Cl 4.003674 3.964315 4.982836 3.644686 4.396915 17 Cl 4.003390 3.962352 4.984022 5.228603 4.394318 6 7 8 9 10 6 O 0.000000 7 O 4.539619 0.000000 8 C 5.293119 3.817840 0.000000 9 O 6.465400 4.539873 1.172653 0.000000 10 P 4.054275 4.097126 3.197675 4.054029 0.000000 11 P 4.054242 4.096862 3.197695 4.053928 4.888934 12 Cl 5.180074 3.873424 4.549337 5.176609 6.356810 13 Cl 6.131976 5.800475 3.645191 3.944076 6.224042 14 Cl 3.943160 5.798398 5.229407 6.132953 6.224750 15 Cl 5.179854 3.873842 4.549507 5.176987 2.240373 16 Cl 3.943322 5.798827 5.229301 6.132940 2.241378 17 Cl 6.132113 5.800571 3.645096 3.944103 2.241386 11 12 13 14 15 11 P 0.000000 12 Cl 2.240373 0.000000 13 Cl 2.241388 3.420055 0.000000 14 Cl 2.241377 3.420088 3.411237 0.000000 15 Cl 6.356813 7.238752 7.849702 7.850371 0.000000 16 Cl 6.224706 7.850496 7.694423 6.897918 3.420084 17 Cl 6.224084 7.849568 6.896216 7.694674 3.420055 16 17 16 Cl 0.000000 17 Cl 3.411239 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000018 0.056943 0.000221 2 6 0 -0.000075 -2.002976 -0.001106 3 6 0 -0.000071 2.116905 0.001664 4 6 0 -0.000064 0.073670 2.060586 5 8 0 0.000218 -3.176290 -0.001816 6 8 0 0.000000 0.099641 3.232948 7 8 0 0.000206 3.289098 0.002545 8 6 0 -0.000019 0.076418 -2.060120 9 8 0 0.000082 0.103937 -3.232451 10 15 0 -2.444481 0.001251 -0.000004 11 15 0 2.444453 0.001252 0.000016 12 17 0 3.619359 1.908832 -0.001280 13 17 0 3.448074 -1.051503 -1.705349 14 17 0 3.448966 -1.049807 1.705887 15 17 0 -3.619393 1.908829 -0.000893 16 17 0 -3.448952 -1.050141 1.705689 17 17 0 -3.448142 -1.051170 -1.705550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991393 0.1332437 0.1331300 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28396 -19.28304 -19.28304 -19.28275 -10.37111 Alpha occ. eigenvalues -- -10.37086 -10.37070 -10.37069 -2.53005 -1.55944 Alpha occ. eigenvalues -- -1.55483 -1.55464 -1.20137 -1.20050 -1.19990 Alpha occ. eigenvalues -- -1.19972 -0.90487 -0.90413 -0.85129 -0.85127 Alpha occ. eigenvalues -- -0.85064 -0.85063 -0.67897 -0.66681 -0.62322 Alpha occ. eigenvalues -- -0.60726 -0.59710 -0.59681 -0.52213 -0.51369 Alpha occ. eigenvalues -- -0.50925 -0.50725 -0.50693 -0.50439 -0.50125 Alpha occ. eigenvalues -- -0.50110 -0.49713 -0.49042 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46714 -0.46514 -0.46469 -0.44294 -0.44273 Alpha occ. eigenvalues -- -0.43794 -0.37768 -0.37754 -0.37750 -0.37742 Alpha occ. eigenvalues -- -0.36848 -0.35891 -0.35848 -0.35846 -0.35796 Alpha occ. eigenvalues -- -0.35266 -0.35261 -0.35086 -0.29542 -0.29484 Alpha occ. eigenvalues -- -0.29416 Alpha virt. eigenvalues -- -0.18307 -0.16608 -0.14270 -0.14193 -0.10849 Alpha virt. eigenvalues -- -0.10629 -0.10062 -0.10027 -0.09851 -0.08855 Alpha virt. eigenvalues -- -0.05056 -0.03726 -0.03697 -0.02648 -0.01555 Alpha virt. eigenvalues -- 0.00916 0.01919 0.01939 0.02444 0.04425 Alpha virt. eigenvalues -- 0.19280 0.21687 0.21824 0.22081 0.22382 Alpha virt. eigenvalues -- 0.26683 0.27161 0.29710 0.29757 0.30806 Alpha virt. eigenvalues -- 0.31687 0.32349 0.34950 0.34997 0.37035 Alpha virt. eigenvalues -- 0.42287 0.43773 0.43855 0.45963 0.46557 Alpha virt. eigenvalues -- 0.49123 0.50130 0.52820 0.53590 0.54351 Alpha virt. eigenvalues -- 0.56083 0.56101 0.56863 0.62380 0.62958 Alpha virt. eigenvalues -- 0.64069 0.64108 0.65724 0.66252 0.66308 Alpha virt. eigenvalues -- 0.66337 0.66769 0.67495 0.68164 0.68894 Alpha virt. eigenvalues -- 0.71657 0.72026 0.72231 0.72358 0.72455 Alpha virt. eigenvalues -- 0.73574 0.76084 0.76405 0.77720 0.78500 Alpha virt. eigenvalues -- 0.78756 0.79061 0.79700 0.80231 0.82239 Alpha virt. eigenvalues -- 0.82788 0.86429 0.89052 0.89332 0.91804 Alpha virt. eigenvalues -- 0.92697 1.16136 1.20546 1.20924 1.66935 Alpha virt. eigenvalues -- 1.74722 1.74881 1.76678 6.01863 6.17120 Alpha virt. eigenvalues -- 6.27258 6.56731 6.78066 7.87960 12.42746 Alpha virt. eigenvalues -- 15.96760 17.25101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315202 0.008454 -0.055442 -0.017572 0.010358 0.009866 2 C 0.008454 5.289708 -0.012342 0.011857 0.594667 -0.000245 3 C -0.055442 -0.012342 5.382078 0.007434 0.000029 -0.000639 4 C -0.017572 0.011857 0.007434 5.330409 -0.000356 0.596412 5 O 0.010358 0.594667 0.000029 -0.000356 7.483561 0.000030 6 O 0.009866 -0.000245 -0.000639 0.596412 0.000030 7.478391 7 O 0.010142 0.000028 0.597795 -0.000548 0.000000 0.000042 8 C -0.017364 0.011871 0.007450 -0.012644 -0.000354 0.000029 9 O 0.009867 -0.000244 -0.000639 0.000029 0.000030 0.000000 10 P -0.009231 -0.008906 -0.003907 -0.006003 -0.001146 -0.001145 11 P -0.009223 -0.008899 -0.003903 -0.005995 -0.001147 -0.001146 12 Cl -0.052786 0.000066 0.002660 0.000678 0.000000 0.000006 13 Cl -0.057833 0.001930 0.000320 0.000134 0.000059 0.000000 14 Cl -0.057809 0.001924 0.000321 0.002286 0.000059 0.000028 15 Cl -0.052791 0.000066 0.002667 0.000678 0.000000 0.000006 16 Cl -0.057816 0.001927 0.000321 0.002288 0.000059 0.000028 17 Cl -0.057837 0.001932 0.000320 0.000134 0.000059 0.000000 7 8 9 10 11 12 1 Mo 0.010142 -0.017364 0.009867 -0.009231 -0.009223 -0.052786 2 C 0.000028 0.011871 -0.000244 -0.008906 -0.008899 0.000066 3 C 0.597795 0.007450 -0.000639 -0.003907 -0.003903 0.002660 4 C -0.000548 -0.012644 0.000029 -0.006003 -0.005995 0.000678 5 O 0.000000 -0.000354 0.000030 -0.001146 -0.001147 0.000000 6 O 0.000042 0.000029 0.000000 -0.001145 -0.001146 0.000006 7 O 7.473175 -0.000546 0.000042 -0.001186 -0.001187 -0.000014 8 C -0.000546 5.330111 0.596401 -0.006018 -0.006013 0.000681 9 O 0.000042 0.596401 7.478423 -0.001145 -0.001145 0.000007 10 P -0.001186 -0.006018 -0.001145 4.253796 -0.004777 0.000031 11 P -0.001187 -0.006013 -0.001145 -0.004777 4.253773 0.167325 12 Cl -0.000014 0.000681 0.000007 0.000031 0.167325 7.064124 13 Cl 0.000000 0.002285 0.000029 0.000047 0.162501 -0.033720 14 Cl 0.000000 0.000134 0.000000 0.000047 0.162525 -0.033720 15 Cl -0.000015 0.000681 0.000007 0.167328 0.000031 0.000000 16 Cl 0.000000 0.000134 0.000000 0.162523 0.000047 0.000000 17 Cl 0.000000 0.002287 0.000028 0.162504 0.000047 0.000000 13 14 15 16 17 1 Mo -0.057833 -0.057809 -0.052791 -0.057816 -0.057837 2 C 0.001930 0.001924 0.000066 0.001927 0.001932 3 C 0.000320 0.000321 0.002667 0.000321 0.000320 4 C 0.000134 0.002286 0.000678 0.002288 0.000134 5 O 0.000059 0.000059 0.000000 0.000059 0.000059 6 O 0.000000 0.000028 0.000006 0.000028 0.000000 7 O 0.000000 0.000000 -0.000015 0.000000 0.000000 8 C 0.002285 0.000134 0.000681 0.000134 0.002287 9 O 0.000029 0.000000 0.000007 0.000000 0.000028 10 P 0.000047 0.000047 0.167328 0.162523 0.162504 11 P 0.162501 0.162525 0.000031 0.000047 0.000047 12 Cl -0.033720 -0.033720 0.000000 0.000000 0.000000 13 Cl 7.078801 -0.034070 0.000000 0.000000 0.000000 14 Cl -0.034070 7.078730 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.064114 -0.033719 -0.033720 16 Cl 0.000000 0.000000 -0.033719 7.078734 -0.034070 17 Cl 0.000000 0.000000 -0.033720 -0.034070 7.078792 Mulliken atomic charges: 1 1 Mo 0.081813 2 C 0.106204 3 C 0.075478 4 C 0.090778 5 O -0.085906 6 O -0.081662 7 O -0.077727 8 C 0.090876 9 O -0.081687 10 P 0.297189 11 P 0.297183 12 Cl -0.115339 13 Cl -0.120482 14 Cl -0.120455 15 Cl -0.115333 16 Cl -0.120454 17 Cl -0.120476 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081813 2 C 0.106204 3 C 0.075478 4 C 0.090778 5 O -0.085906 6 O -0.081662 7 O -0.077727 8 C 0.090876 9 O -0.081687 10 P 0.297189 11 P 0.297183 12 Cl -0.115339 13 Cl -0.120482 14 Cl -0.120455 15 Cl -0.115333 16 Cl -0.120454 17 Cl -0.120476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4591.2690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.3048 Z= 0.0012 Tot= 0.3048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6680 YY= -173.1414 ZZ= -173.2926 XY= 0.0000 XZ= 0.0002 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3007 YY= 2.2259 ZZ= 2.0748 XY= 0.0000 XZ= 0.0002 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -1.3333 ZZZ= -0.0003 XYY= -0.0063 XXY= 1.8908 XXZ= 0.0068 XZZ= -0.0015 YZZ= 1.9987 YYZ= 0.0030 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.1341 YYYY= -2111.5768 ZZZZ= -2105.3403 XXXY= -0.0011 XXXZ= 0.0003 YYYX= -0.0006 YYYZ= -0.1345 ZZZX= 0.0020 ZZZY= 0.1313 XXYY= -1428.1432 XXZZ= -1430.1925 YYZZ= -636.6480 XXYZ= -0.0079 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 9.960023694788D+02 E-N=-3.394771496767D+03 KE= 5.115343270682D+02 Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\LANL2DZ\C4Cl6Mo1O4P2\CSY07\08-Feb-2010 \0\\# b3lyp/lanl2dz geom=connectivity opt freq int=ultrafine scf=conve r=9\\Mo(CO)4(PCl3)2 trans opt 2\\0,1\Mo,-0.0000272662,0.0476268596,0.0 001819176\C,-0.0000858869,-2.0122922489,-0.0004005571\C,-0.000079123,2 .1075891798,0.0008802563\C,-0.0000736835,0.0650988279,2.0605400298\O,0 .0002062233,-3.1856069744,-0.0006866498\O,-0.0000104335,0.0914937361,3 .2328929276\O,0.000199415,3.2797829069,0.0013366373\C,-0.0000280454,0. 0663570614,-2.0601668225\O,0.0000736798,0.093452209,-3.2325072197\P,-2 .444490844,-0.0080629161,-0.00002407\P,2.4444431426,-0.0080660993,-0.0 00002628\Cl,3.6193510836,1.8995125795,-0.0019877358\Cl,3.4480642936,-1 .0614385716,-1.7049863392\Cl,3.4489553306,-1.0585094814,1.7062491366\C l,-3.6194004552,1.8995153594,-0.0016030853\Cl,-3.4489630152,-1.0588379 386,1.7060484606\Cl,-3.4481515757,-1.0611001292,-1.7051897284\\Version =EM64L-GDVRevH.01\State=1-A\HF=-623.576031\RMSD=4.336e-10\RMSF=2.788e- 05\Dipole=-0.0003238,0.1199337,0.0004219\Quadrupole=-3.1974358,1.65490 21,1.5425337,0.0000103,0.0001742,-0.0004256\PG=C01 [X(C4Cl6Mo1O4P2)]\\ @ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 40 minutes 23.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Mon Feb 8 19:40:17 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; -------------------------- Mo(CO)4(PCl3)2 trans opt 2 -------------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod2/Mo/transoptb.chk Charge = 0 Multiplicity = 1 Mo,0,-0.0000272662,0.0476268596,0.0001819176 C,0,-0.0000858869,-2.0122922489,-0.0004005571 C,0,-0.000079123,2.1075891798,0.0008802563 C,0,-0.0000736835,0.0650988279,2.0605400298 O,0,0.0002062233,-3.1856069744,-0.0006866498 O,0,-0.0000104335,0.0914937361,3.2328929276 O,0,0.000199415,3.2797829069,0.0013366373 C,0,-0.0000280454,0.0663570614,-2.0601668225 O,0,0.0000736798,0.093452209,-3.2325072197 P,0,-2.444490844,-0.0080629161,-0.00002407 P,0,2.4444431426,-0.0080660993,-0.000002628 Cl,0,3.6193510836,1.8995125795,-0.0019877358 Cl,0,3.4480642936,-1.0614385716,-1.7049863392 Cl,0,3.4489553306,-1.0585094814,1.7062491366 Cl,0,-3.6194004552,1.8995153594,-0.0016030853 Cl,0,-3.4489630152,-1.0588379386,1.7060484606 Cl,0,-3.4481515757,-1.0611001292,-1.7051897284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0599 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.06 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0604 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.0604 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4451 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4451 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1733 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1722 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.1726 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1727 calculate D2E/DX2 analytically ! ! R11 R(10,15) 2.2404 calculate D2E/DX2 analytically ! ! R12 R(10,16) 2.2414 calculate D2E/DX2 analytically ! ! R13 R(10,17) 2.2414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 2.2404 calculate D2E/DX2 analytically ! ! R15 R(11,13) 2.2414 calculate D2E/DX2 analytically ! ! R16 R(11,14) 2.2414 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.5021 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 90.5046 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 88.6933 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 88.6965 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 89.4947 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 89.4986 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 91.3036 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 91.3066 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 90.0146 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 90.0167 calculate D2E/DX2 analytically ! ! A11 A(8,1,10) 90.007 calculate D2E/DX2 analytically ! ! A12 A(8,1,11) 90.0076 calculate D2E/DX2 analytically ! ! A13 A(1,10,15) 120.3245 calculate D2E/DX2 analytically ! ! A14 A(1,10,16) 117.2998 calculate D2E/DX2 analytically ! ! A15 A(1,10,17) 117.2861 calculate D2E/DX2 analytically ! ! A16 A(15,10,16) 99.4789 calculate D2E/DX2 analytically ! ! A17 A(15,10,17) 99.4775 calculate D2E/DX2 analytically ! ! A18 A(16,10,17) 99.0992 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 120.3244 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 117.2848 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 117.3012 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 99.4774 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 99.4791 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 99.0991 calculate D2E/DX2 analytically ! ! A25 L(1,2,5,10,-1) 180.0159 calculate D2E/DX2 analytically ! ! A26 L(1,3,7,10,-1) 180.0151 calculate D2E/DX2 analytically ! ! A27 L(1,4,6,11,-1) 180.0092 calculate D2E/DX2 analytically ! ! A28 L(1,8,9,11,-1) 180.0086 calculate D2E/DX2 analytically ! ! A29 L(1,2,5,10,-2) 180.0029 calculate D2E/DX2 analytically ! ! A30 L(1,3,7,10,-2) 179.9962 calculate D2E/DX2 analytically ! ! A31 L(1,4,6,11,-2) 178.9485 calculate D2E/DX2 analytically ! ! A32 L(1,8,9,11,-2) 181.0504 calculate D2E/DX2 analytically ! ! D1 D(2,1,10,15) -179.9399 calculate D2E/DX2 analytically ! ! D2 D(2,1,10,16) 58.9554 calculate D2E/DX2 analytically ! ! D3 D(2,1,10,17) -58.851 calculate D2E/DX2 analytically ! ! D4 D(3,1,10,15) 0.0633 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,16) -121.0414 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,17) 121.1522 calculate D2E/DX2 analytically ! ! D7 D(4,1,10,15) 89.5582 calculate D2E/DX2 analytically ! ! D8 D(4,1,10,16) -31.5464 calculate D2E/DX2 analytically ! ! D9 D(4,1,10,17) -149.3529 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,15) -89.4353 calculate D2E/DX2 analytically ! ! D11 D(8,1,10,16) 149.46 calculate D2E/DX2 analytically ! ! D12 D(8,1,10,17) 31.6536 calculate D2E/DX2 analytically ! ! D13 D(15,10,11,12) -0.0125 calculate D2E/DX2 analytically ! ! D14 D(15,10,11,13) -121.6612 calculate D2E/DX2 analytically ! ! D15 D(15,10,11,14) 121.6656 calculate D2E/DX2 analytically ! ! D16 D(16,10,11,12) -121.6888 calculate D2E/DX2 analytically ! ! D17 D(16,10,11,13) 116.6625 calculate D2E/DX2 analytically ! ! D18 D(16,10,11,14) -0.0107 calculate D2E/DX2 analytically ! ! D19 D(17,10,11,12) 121.638 calculate D2E/DX2 analytically ! ! D20 D(17,10,11,13) -0.0107 calculate D2E/DX2 analytically ! ! D21 D(17,10,11,14) -116.6839 calculate D2E/DX2 analytically ! ! D22 D(2,1,11,12) 179.9276 calculate D2E/DX2 analytically ! ! D23 D(2,1,11,13) 58.8402 calculate D2E/DX2 analytically ! ! D24 D(2,1,11,14) -58.9662 calculate D2E/DX2 analytically ! ! D25 D(3,1,11,12) -0.0756 calculate D2E/DX2 analytically ! ! D26 D(3,1,11,13) -121.163 calculate D2E/DX2 analytically ! ! D27 D(3,1,11,14) 121.0306 calculate D2E/DX2 analytically ! ! D28 D(4,1,11,12) -89.5706 calculate D2E/DX2 analytically ! ! D29 D(4,1,11,13) 149.342 calculate D2E/DX2 analytically ! ! D30 D(4,1,11,14) 31.5356 calculate D2E/DX2 analytically ! ! D31 D(8,1,11,12) 89.423 calculate D2E/DX2 analytically ! ! D32 D(8,1,11,13) -31.6644 calculate D2E/DX2 analytically ! ! D33 D(8,1,11,14) -149.4708 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000027 0.047627 0.000182 2 6 0 -0.000086 -2.012292 -0.000401 3 6 0 -0.000079 2.107589 0.000880 4 6 0 -0.000074 0.065099 2.060540 5 8 0 0.000206 -3.185607 -0.000687 6 8 0 -0.000010 0.091494 3.232893 7 8 0 0.000199 3.279783 0.001337 8 6 0 -0.000028 0.066357 -2.060167 9 8 0 0.000074 0.093452 -3.232507 10 15 0 -2.444491 -0.008063 -0.000024 11 15 0 2.444443 -0.008066 -0.000003 12 17 0 3.619351 1.899513 -0.001988 13 17 0 3.448064 -1.061439 -1.704986 14 17 0 3.448955 -1.058509 1.706249 15 17 0 -3.619400 1.899515 -0.001603 16 17 0 -3.448963 -1.058838 1.706048 17 17 0 -3.448152 -1.061100 -1.705190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059919 0.000000 3 C 2.059962 4.119882 0.000000 4 C 2.060432 2.926266 2.900684 0.000000 5 O 3.233234 1.173315 5.293196 3.849122 0.000000 6 O 3.233009 3.857474 3.809271 1.172650 4.603849 7 O 3.232156 5.292075 1.172194 3.817658 6.465390 8 C 2.060434 2.926332 2.900783 4.120707 3.849250 9 O 3.233014 3.857548 3.809402 5.293123 4.604008 10 P 2.445098 3.161021 3.232821 3.197882 4.009156 11 P 2.445105 3.161114 3.232907 3.197945 4.008873 12 Cl 4.065635 5.329404 3.625407 4.551849 6.241526 13 Cl 4.003369 3.962256 4.984216 5.228569 4.393683 14 Cl 4.003709 3.964624 4.982801 3.644697 4.396822 15 Cl 4.065631 5.329322 3.625298 4.551598 6.241796 16 Cl 4.003674 3.964315 4.982836 3.644686 4.396915 17 Cl 4.003390 3.962352 4.984022 5.228603 4.394318 6 7 8 9 10 6 O 0.000000 7 O 4.539619 0.000000 8 C 5.293119 3.817840 0.000000 9 O 6.465400 4.539873 1.172653 0.000000 10 P 4.054275 4.097126 3.197675 4.054029 0.000000 11 P 4.054242 4.096862 3.197695 4.053928 4.888934 12 Cl 5.180074 3.873424 4.549337 5.176609 6.356810 13 Cl 6.131976 5.800475 3.645191 3.944076 6.224042 14 Cl 3.943160 5.798398 5.229407 6.132953 6.224750 15 Cl 5.179854 3.873842 4.549507 5.176987 2.240373 16 Cl 3.943322 5.798827 5.229301 6.132940 2.241378 17 Cl 6.132113 5.800571 3.645096 3.944103 2.241386 11 12 13 14 15 11 P 0.000000 12 Cl 2.240373 0.000000 13 Cl 2.241388 3.420055 0.000000 14 Cl 2.241377 3.420088 3.411237 0.000000 15 Cl 6.356813 7.238752 7.849702 7.850371 0.000000 16 Cl 6.224706 7.850496 7.694423 6.897918 3.420084 17 Cl 6.224084 7.849568 6.896216 7.694674 3.420055 16 17 16 Cl 0.000000 17 Cl 3.411239 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000018 0.056943 0.000221 2 6 0 -0.000075 -2.002976 -0.001106 3 6 0 -0.000071 2.116905 0.001664 4 6 0 -0.000064 0.073670 2.060586 5 8 0 0.000218 -3.176290 -0.001816 6 8 0 0.000000 0.099641 3.232948 7 8 0 0.000206 3.289098 0.002545 8 6 0 -0.000019 0.076418 -2.060120 9 8 0 0.000082 0.103937 -3.232451 10 15 0 -2.444481 0.001251 -0.000004 11 15 0 2.444453 0.001252 0.000016 12 17 0 3.619359 1.908832 -0.001280 13 17 0 3.448074 -1.051503 -1.705349 14 17 0 3.448966 -1.049807 1.705887 15 17 0 -3.619393 1.908829 -0.000893 16 17 0 -3.448952 -1.050141 1.705689 17 17 0 -3.448142 -1.051170 -1.705550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991393 0.1332437 0.1331300 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0023694788 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Initial guess read from the checkpoint file: /work/csy07/Mod2/Mo/transoptb.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.576031045 A.U. after 1 cycles Convg = 0.4930D-09 -V/T = 2.2190 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 158 NOA= 61 NOB= 61 NVA= 97 NVB= 97 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.10D-14 1.85D-09 XBig12= 6.22D+02 1.47D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.10D-14 1.85D-09 XBig12= 8.56D+01 1.49D+00. 51 vectors produced by pass 2 Test12= 1.10D-14 1.85D-09 XBig12= 9.37D-01 2.38D-01. 51 vectors produced by pass 3 Test12= 1.10D-14 1.85D-09 XBig12= 9.85D-03 1.95D-02. 51 vectors produced by pass 4 Test12= 1.10D-14 1.85D-09 XBig12= 3.58D-05 1.47D-03. 51 vectors produced by pass 5 Test12= 1.10D-14 1.85D-09 XBig12= 5.32D-08 5.02D-05. 31 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 7.17D-11 1.65D-06. 8 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 1.35D-13 7.84D-08. 2 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 1.56D-16 2.64D-09. Inverted reduced A of dimension 347 with in-core refinement. Isotropic polarizability for W= 0.000000 240.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28396 -19.28304 -19.28304 -19.28275 -10.37111 Alpha occ. eigenvalues -- -10.37086 -10.37070 -10.37069 -2.53005 -1.55944 Alpha occ. eigenvalues -- -1.55483 -1.55464 -1.20137 -1.20050 -1.19990 Alpha occ. eigenvalues -- -1.19972 -0.90487 -0.90413 -0.85129 -0.85127 Alpha occ. eigenvalues -- -0.85064 -0.85063 -0.67897 -0.66681 -0.62322 Alpha occ. eigenvalues -- -0.60726 -0.59710 -0.59681 -0.52213 -0.51369 Alpha occ. eigenvalues -- -0.50925 -0.50725 -0.50693 -0.50439 -0.50125 Alpha occ. eigenvalues -- -0.50110 -0.49713 -0.49042 -0.47153 -0.47104 Alpha occ. eigenvalues -- -0.46714 -0.46514 -0.46469 -0.44294 -0.44273 Alpha occ. eigenvalues -- -0.43794 -0.37768 -0.37754 -0.37750 -0.37742 Alpha occ. eigenvalues -- -0.36848 -0.35891 -0.35848 -0.35846 -0.35796 Alpha occ. eigenvalues -- -0.35266 -0.35261 -0.35086 -0.29542 -0.29484 Alpha occ. eigenvalues -- -0.29416 Alpha virt. eigenvalues -- -0.18307 -0.16608 -0.14270 -0.14193 -0.10849 Alpha virt. eigenvalues -- -0.10629 -0.10062 -0.10027 -0.09851 -0.08855 Alpha virt. eigenvalues -- -0.05056 -0.03726 -0.03697 -0.02648 -0.01555 Alpha virt. eigenvalues -- 0.00916 0.01919 0.01939 0.02444 0.04425 Alpha virt. eigenvalues -- 0.19280 0.21687 0.21824 0.22081 0.22382 Alpha virt. eigenvalues -- 0.26683 0.27161 0.29710 0.29757 0.30806 Alpha virt. eigenvalues -- 0.31687 0.32349 0.34950 0.34997 0.37035 Alpha virt. eigenvalues -- 0.42287 0.43773 0.43855 0.45963 0.46557 Alpha virt. eigenvalues -- 0.49123 0.50130 0.52820 0.53590 0.54351 Alpha virt. eigenvalues -- 0.56083 0.56101 0.56863 0.62380 0.62958 Alpha virt. eigenvalues -- 0.64069 0.64108 0.65724 0.66252 0.66308 Alpha virt. eigenvalues -- 0.66337 0.66769 0.67495 0.68164 0.68894 Alpha virt. eigenvalues -- 0.71657 0.72026 0.72231 0.72358 0.72455 Alpha virt. eigenvalues -- 0.73574 0.76084 0.76405 0.77720 0.78500 Alpha virt. eigenvalues -- 0.78756 0.79061 0.79700 0.80231 0.82239 Alpha virt. eigenvalues -- 0.82788 0.86429 0.89052 0.89332 0.91804 Alpha virt. eigenvalues -- 0.92697 1.16136 1.20546 1.20924 1.66935 Alpha virt. eigenvalues -- 1.74722 1.74881 1.76678 6.01863 6.17120 Alpha virt. eigenvalues -- 6.27258 6.56731 6.78066 7.87960 12.42746 Alpha virt. eigenvalues -- 15.96760 17.25101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.315202 0.008454 -0.055442 -0.017572 0.010358 0.009866 2 C 0.008454 5.289708 -0.012342 0.011857 0.594667 -0.000245 3 C -0.055442 -0.012342 5.382078 0.007434 0.000029 -0.000639 4 C -0.017572 0.011857 0.007434 5.330409 -0.000356 0.596412 5 O 0.010358 0.594667 0.000029 -0.000356 7.483561 0.000030 6 O 0.009866 -0.000245 -0.000639 0.596412 0.000030 7.478391 7 O 0.010142 0.000028 0.597795 -0.000548 0.000000 0.000042 8 C -0.017364 0.011871 0.007450 -0.012644 -0.000354 0.000029 9 O 0.009867 -0.000244 -0.000639 0.000029 0.000030 0.000000 10 P -0.009231 -0.008906 -0.003907 -0.006003 -0.001146 -0.001145 11 P -0.009223 -0.008899 -0.003903 -0.005995 -0.001147 -0.001146 12 Cl -0.052786 0.000066 0.002660 0.000678 0.000000 0.000006 13 Cl -0.057833 0.001930 0.000320 0.000134 0.000059 0.000000 14 Cl -0.057809 0.001924 0.000321 0.002286 0.000059 0.000028 15 Cl -0.052791 0.000066 0.002667 0.000678 0.000000 0.000006 16 Cl -0.057816 0.001927 0.000321 0.002288 0.000059 0.000028 17 Cl -0.057837 0.001932 0.000320 0.000134 0.000059 0.000000 7 8 9 10 11 12 1 Mo 0.010142 -0.017364 0.009867 -0.009231 -0.009223 -0.052786 2 C 0.000028 0.011871 -0.000244 -0.008906 -0.008899 0.000066 3 C 0.597795 0.007450 -0.000639 -0.003907 -0.003903 0.002660 4 C -0.000548 -0.012644 0.000029 -0.006003 -0.005995 0.000678 5 O 0.000000 -0.000354 0.000030 -0.001146 -0.001147 0.000000 6 O 0.000042 0.000029 0.000000 -0.001145 -0.001146 0.000006 7 O 7.473175 -0.000546 0.000042 -0.001186 -0.001187 -0.000014 8 C -0.000546 5.330111 0.596401 -0.006018 -0.006013 0.000681 9 O 0.000042 0.596401 7.478423 -0.001145 -0.001145 0.000007 10 P -0.001186 -0.006018 -0.001145 4.253796 -0.004777 0.000031 11 P -0.001187 -0.006013 -0.001145 -0.004777 4.253773 0.167325 12 Cl -0.000014 0.000681 0.000007 0.000031 0.167325 7.064124 13 Cl 0.000000 0.002285 0.000029 0.000047 0.162501 -0.033720 14 Cl 0.000000 0.000134 0.000000 0.000047 0.162525 -0.033720 15 Cl -0.000015 0.000681 0.000007 0.167328 0.000031 0.000000 16 Cl 0.000000 0.000134 0.000000 0.162523 0.000047 0.000000 17 Cl 0.000000 0.002287 0.000028 0.162504 0.000047 0.000000 13 14 15 16 17 1 Mo -0.057833 -0.057809 -0.052791 -0.057816 -0.057837 2 C 0.001930 0.001924 0.000066 0.001927 0.001932 3 C 0.000320 0.000321 0.002667 0.000321 0.000320 4 C 0.000134 0.002286 0.000678 0.002288 0.000134 5 O 0.000059 0.000059 0.000000 0.000059 0.000059 6 O 0.000000 0.000028 0.000006 0.000028 0.000000 7 O 0.000000 0.000000 -0.000015 0.000000 0.000000 8 C 0.002285 0.000134 0.000681 0.000134 0.002287 9 O 0.000029 0.000000 0.000007 0.000000 0.000028 10 P 0.000047 0.000047 0.167328 0.162523 0.162504 11 P 0.162501 0.162525 0.000031 0.000047 0.000047 12 Cl -0.033720 -0.033720 0.000000 0.000000 0.000000 13 Cl 7.078801 -0.034070 0.000000 0.000000 0.000000 14 Cl -0.034070 7.078730 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.064114 -0.033719 -0.033720 16 Cl 0.000000 0.000000 -0.033719 7.078733 -0.034070 17 Cl 0.000000 0.000000 -0.033720 -0.034070 7.078792 Mulliken atomic charges: 1 1 Mo 0.081813 2 C 0.106204 3 C 0.075478 4 C 0.090778 5 O -0.085906 6 O -0.081662 7 O -0.077727 8 C 0.090876 9 O -0.081687 10 P 0.297189 11 P 0.297183 12 Cl -0.115339 13 Cl -0.120482 14 Cl -0.120455 15 Cl -0.115333 16 Cl -0.120454 17 Cl -0.120476 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081813 2 C 0.106204 3 C 0.075478 4 C 0.090778 5 O -0.085906 6 O -0.081662 7 O -0.077727 8 C 0.090876 9 O -0.081687 10 P 0.297189 11 P 0.297183 12 Cl -0.115339 13 Cl -0.120482 14 Cl -0.120455 15 Cl -0.115333 16 Cl -0.120454 17 Cl -0.120476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.622334 2 C 1.136320 3 C 1.134425 4 C 1.134320 5 O -0.728425 6 O -0.725095 7 O -0.721511 8 C 1.134325 9 O -0.725118 10 P 1.963747 11 P 1.963719 12 Cl -0.499469 13 Cl -0.486324 14 Cl -0.486387 15 Cl -0.499471 16 Cl -0.486389 17 Cl -0.486332 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.622334 2 C 1.136320 3 C 1.134425 4 C 1.134320 5 O -0.728425 6 O -0.725095 7 O -0.721511 8 C 1.134325 9 O -0.725118 10 P 1.963747 11 P 1.963719 12 Cl -0.499469 13 Cl -0.486324 14 Cl -0.486387 15 Cl -0.499471 16 Cl -0.486389 17 Cl -0.486332 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4591.2690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.3048 Z= 0.0012 Tot= 0.3048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6680 YY= -173.1414 ZZ= -173.2926 XY= 0.0000 XZ= 0.0002 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3007 YY= 2.2259 ZZ= 2.0748 XY= 0.0000 XZ= 0.0002 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -1.3333 ZZZ= -0.0003 XYY= -0.0063 XXY= 1.8908 XXZ= 0.0068 XZZ= -0.0015 YZZ= 1.9987 YYZ= 0.0030 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6733.1341 YYYY= -2111.5768 ZZZZ= -2105.3403 XXXY= -0.0011 XXXZ= 0.0003 YYYX= -0.0006 YYYZ= -0.1345 ZZZX= 0.0020 ZZZY= 0.1313 XXYY= -1428.1432 XXZZ= -1430.1924 YYZZ= -636.6480 XXYZ= -0.0079 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 9.960023694788D+02 E-N=-3.394771497145D+03 KE= 5.115343271326D+02 Exact polarizability: 297.718 0.000 212.852 0.000 -0.002 211.609 Approx polarizability: 478.000 0.001 484.453 -0.002 0.000 482.324 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3241 LenP2D= 16514. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -2.1186 -1.4451 -0.0003 0.0003 0.0005 3.3845 Low frequencies --- 5.1876 6.2523 37.2138 Diagonal vibrational polarizability: 150.6038292 57.4301925 154.9168518 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.0168 6.1721 37.2138 Red. masses -- 21.7868 34.6922 27.0477 Frc consts -- 0.0003 0.0008 0.0221 IR Inten -- 0.0943 0.0000 0.4186 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.17 0.00 2 6 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 -0.17 0.00 3 6 0.00 0.00 0.27 0.00 0.00 0.00 0.00 -0.17 0.00 4 6 0.00 -0.21 0.04 0.04 0.00 0.00 0.00 -0.25 0.00 5 8 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 -0.17 0.00 6 8 0.00 -0.33 0.04 0.07 0.00 0.00 0.00 -0.35 0.00 7 8 0.00 0.00 0.41 0.00 0.00 0.00 0.00 -0.17 0.00 8 6 0.00 0.21 0.04 -0.04 0.00 0.00 0.00 -0.25 0.00 9 8 0.00 0.33 0.05 -0.07 0.00 0.00 0.00 -0.35 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 11 15 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 12 17 0.00 0.00 -0.28 0.00 0.00 0.40 -0.27 0.20 0.00 13 17 -0.08 -0.19 0.07 0.04 0.35 -0.21 0.17 0.19 0.00 14 17 0.08 0.19 0.07 -0.04 -0.35 -0.21 0.17 0.19 0.00 15 17 0.00 0.00 -0.27 0.00 0.00 -0.40 0.27 0.20 0.00 16 17 -0.08 0.19 0.07 -0.04 0.35 0.21 -0.17 0.19 0.00 17 17 0.08 -0.19 0.07 0.04 -0.35 0.21 -0.17 0.19 0.00 4 5 6 A A A Frequencies -- 40.2139 72.2698 78.5718 Red. masses -- 25.6626 17.9491 18.7874 Frc consts -- 0.0245 0.0552 0.0683 IR Inten -- 0.3116 0.0001 1.0691 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.10 2 6 0.00 0.00 0.32 0.37 0.00 0.00 0.00 0.00 0.16 3 6 0.00 0.00 0.15 -0.09 0.00 0.00 0.00 0.00 0.21 4 6 0.00 0.06 0.15 -0.09 0.00 0.00 0.00 0.01 -0.11 5 8 0.00 0.00 0.49 0.77 0.00 0.00 0.00 0.00 0.54 6 8 0.00 0.10 0.15 -0.21 0.00 0.00 0.00 0.03 -0.11 7 8 0.00 0.00 0.20 -0.10 0.00 0.00 0.00 0.00 0.67 8 6 0.00 -0.07 0.15 -0.09 0.00 0.00 0.00 -0.01 -0.11 9 8 0.00 -0.10 0.15 -0.21 0.00 0.00 0.00 -0.03 -0.11 10 15 0.00 0.00 -0.03 -0.01 -0.07 0.00 0.00 0.00 -0.09 11 15 0.00 0.00 -0.03 -0.01 0.07 0.00 0.00 0.00 -0.09 12 17 0.00 0.00 -0.13 0.18 -0.05 0.00 0.00 0.00 -0.03 13 17 -0.23 0.07 -0.21 -0.12 -0.03 -0.01 0.16 0.00 0.00 14 17 0.23 -0.07 -0.21 -0.12 -0.03 0.01 -0.16 0.00 0.00 15 17 0.00 0.00 -0.13 0.18 0.05 0.00 0.00 0.00 -0.03 16 17 -0.23 -0.07 -0.21 -0.12 0.03 -0.01 0.16 0.00 0.00 17 17 0.23 0.07 -0.21 -0.12 0.03 0.01 -0.16 0.00 0.00 7 8 9 A A A Frequencies -- 79.0859 80.1256 83.3487 Red. masses -- 18.8209 18.6267 15.8706 Frc consts -- 0.0694 0.0705 0.0650 IR Inten -- 0.0000 1.0954 0.0010 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.11 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.11 0.00 0.31 0.00 0.00 4 6 0.29 0.00 0.00 0.00 0.19 0.00 -0.18 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.11 0.00 0.01 0.00 0.00 6 8 0.57 0.00 0.00 0.00 0.61 -0.01 -0.43 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.12 0.00 0.67 0.00 0.00 8 6 -0.29 0.00 0.00 0.00 0.19 0.00 -0.18 0.00 0.00 9 8 -0.57 0.00 0.00 0.00 0.61 0.01 -0.42 0.00 0.00 10 15 0.00 0.00 0.07 0.00 -0.09 0.00 0.01 0.01 0.00 11 15 0.00 0.00 -0.07 0.00 -0.09 0.00 0.01 -0.01 0.00 12 17 0.00 0.00 0.02 -0.18 0.01 0.00 -0.06 0.03 0.00 13 17 0.20 -0.03 0.07 0.08 -0.02 0.01 0.05 0.04 -0.01 14 17 -0.20 0.03 0.07 0.08 -0.02 -0.01 0.05 0.04 0.01 15 17 0.00 0.00 -0.02 0.18 0.01 0.00 -0.06 -0.03 0.00 16 17 -0.20 -0.03 -0.07 -0.08 -0.02 -0.01 0.05 -0.04 -0.01 17 17 0.20 0.03 -0.07 -0.08 -0.02 0.01 0.05 -0.04 0.01 10 11 12 A A A Frequencies -- 88.3000 96.8802 102.4185 Red. masses -- 15.5398 18.0544 27.9560 Frc consts -- 0.0714 0.0998 0.1728 IR Inten -- 0.0015 0.0280 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.19 0.11 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.17 0.19 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.18 -0.01 0.14 0.00 0.00 0.14 0.00 0.00 5 8 0.00 0.00 0.50 0.38 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.47 -0.01 0.43 0.00 0.00 0.39 0.00 0.00 7 8 0.00 0.00 -0.42 0.52 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.18 -0.01 0.14 0.00 0.00 -0.14 0.00 0.00 9 8 0.00 0.47 -0.01 0.43 0.00 0.00 -0.39 0.00 0.00 10 15 0.00 0.00 0.00 -0.09 0.02 0.00 0.00 0.00 -0.17 11 15 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 0.17 12 17 0.00 0.00 -0.01 -0.19 0.04 0.00 0.00 0.00 0.27 13 17 0.03 0.00 0.01 -0.09 -0.01 0.00 -0.32 -0.10 0.06 14 17 -0.03 0.00 0.01 -0.09 -0.01 0.00 0.32 0.10 0.06 15 17 0.00 0.00 -0.01 -0.19 -0.04 0.00 0.00 0.00 -0.27 16 17 0.03 0.00 0.01 -0.09 0.01 0.00 0.32 -0.10 -0.06 17 17 -0.03 0.00 0.01 -0.09 0.01 0.00 -0.32 0.10 -0.06 13 14 15 A A A Frequencies -- 103.0664 109.9513 123.2063 Red. masses -- 27.6893 34.5586 31.4480 Frc consts -- 0.1733 0.2462 0.2813 IR Inten -- 0.0000 0.0092 0.4328 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 2 6 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 3 6 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.23 5 8 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 6 8 0.15 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 -0.22 7 8 0.33 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.16 8 6 0.06 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.23 9 8 0.15 0.00 0.00 0.00 0.06 0.00 0.00 0.02 -0.22 10 15 -0.01 -0.17 0.00 -0.18 0.00 0.00 0.00 0.00 0.02 11 15 -0.01 0.17 0.00 0.18 0.00 0.00 0.00 0.00 0.02 12 17 0.34 -0.02 0.00 0.41 -0.12 0.00 0.00 0.00 0.37 13 17 -0.19 0.20 -0.10 0.37 0.05 0.05 -0.25 -0.20 -0.01 14 17 -0.19 0.20 0.10 0.37 0.05 -0.05 0.25 0.20 -0.01 15 17 0.34 0.02 0.00 -0.41 -0.12 0.00 0.00 0.00 0.37 16 17 -0.19 -0.20 -0.10 -0.37 0.05 -0.05 -0.25 0.20 -0.01 17 17 -0.19 -0.20 0.10 -0.37 0.05 0.05 0.25 -0.20 -0.01 16 17 18 A A A Frequencies -- 125.3095 161.1820 162.6481 Red. masses -- 31.6851 32.6724 32.7364 Frc consts -- 0.2931 0.5001 0.5102 IR Inten -- 0.3858 0.0000 0.0619 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 0.00 0.00 0.00 0.04 0.00 0.00 2 6 0.00 0.23 0.00 0.00 0.00 0.00 0.03 0.00 0.00 3 6 0.00 0.22 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.06 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 5 8 0.00 0.23 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 6 8 0.00 -0.16 0.01 0.20 0.00 0.00 -0.02 0.00 0.00 7 8 0.00 0.22 0.00 0.00 0.00 0.00 0.16 0.00 0.00 8 6 0.00 0.06 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 8 0.00 -0.16 -0.01 -0.20 0.00 0.00 -0.02 0.00 0.00 10 15 -0.01 -0.03 0.00 0.00 0.00 -0.31 0.03 -0.30 0.00 11 15 0.01 -0.03 0.00 0.00 0.00 0.31 0.03 0.30 0.00 12 17 -0.24 0.13 0.00 0.00 0.00 -0.34 0.09 0.35 0.00 13 17 0.17 -0.25 0.22 -0.07 0.30 0.16 -0.08 -0.19 0.28 14 17 0.17 -0.25 -0.22 0.07 -0.30 0.16 -0.08 -0.18 -0.28 15 17 0.24 0.13 0.00 0.00 0.00 0.34 0.09 -0.35 0.00 16 17 -0.17 -0.25 -0.22 0.07 0.30 -0.16 -0.08 0.18 0.28 17 17 -0.17 -0.25 0.22 -0.07 -0.30 -0.16 -0.08 0.19 -0.28 19 20 21 A A A Frequencies -- 171.7113 190.3620 190.5945 Red. masses -- 38.6649 29.9766 30.1123 Frc consts -- 0.6717 0.6400 0.6445 IR Inten -- 6.4390 0.7520 0.7998 Atom AN X Y Z X Y Z X Y Z 1 42 0.38 0.00 0.00 0.00 0.00 0.15 0.00 0.15 0.00 2 6 0.17 0.00 0.00 0.00 0.00 0.09 0.00 0.24 0.00 3 6 0.18 0.00 0.00 0.00 0.00 0.09 0.00 0.24 0.00 4 6 0.18 0.00 0.00 0.00 0.01 0.24 0.00 0.09 0.00 5 8 -0.18 0.00 0.00 0.00 0.00 -0.11 0.00 0.23 0.00 6 8 -0.18 0.00 0.00 0.00 -0.01 0.24 0.00 -0.11 0.00 7 8 -0.18 0.00 0.00 0.00 0.00 -0.10 0.00 0.24 0.00 8 6 0.18 0.00 0.00 0.00 -0.01 0.24 0.00 0.09 0.00 9 8 -0.18 0.00 0.00 0.00 0.01 0.24 0.00 -0.11 0.00 10 15 0.16 0.04 0.00 0.00 0.00 -0.30 0.01 -0.29 0.00 11 15 0.16 -0.04 0.00 0.00 0.00 -0.30 -0.01 -0.29 0.00 12 17 -0.21 0.18 0.00 0.00 0.00 0.21 -0.21 -0.29 0.00 13 17 -0.21 -0.07 -0.22 0.15 -0.24 -0.17 0.10 0.08 -0.23 14 17 -0.21 -0.07 0.22 -0.15 0.24 -0.17 0.10 0.09 0.23 15 17 -0.21 -0.18 0.00 0.00 0.00 0.21 0.21 -0.29 0.00 16 17 -0.21 0.07 -0.22 0.15 0.24 -0.17 -0.10 0.09 0.23 17 17 -0.21 0.07 0.22 -0.15 -0.24 -0.17 -0.10 0.08 -0.23 22 23 24 A A A Frequencies -- 240.1560 251.6831 346.2713 Red. masses -- 34.1240 36.9295 12.7408 Frc consts -- 1.1596 1.3783 0.9001 IR Inten -- 0.0424 37.7176 0.0036 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.17 0.00 0.00 0.00 0.00 0.45 3 6 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 -0.45 4 6 0.00 0.00 0.01 0.17 0.00 0.00 0.00 0.45 -0.01 5 8 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 -0.22 6 8 0.00 0.00 0.01 -0.08 0.00 0.00 0.00 -0.21 0.00 7 8 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.21 8 6 0.00 0.00 -0.01 0.17 0.00 0.00 0.00 -0.45 -0.01 9 8 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 0.21 0.01 10 15 0.32 0.02 0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 11 15 -0.32 0.02 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 12 17 -0.06 -0.37 0.00 -0.09 -0.32 0.00 0.00 0.00 0.00 13 17 -0.02 0.18 0.31 -0.06 0.16 0.26 0.00 0.00 0.00 14 17 -0.03 0.18 -0.31 -0.06 0.16 -0.26 0.00 0.00 0.00 15 17 0.06 -0.37 0.00 -0.09 0.32 0.00 0.00 0.00 0.00 16 17 0.03 0.18 -0.31 -0.06 -0.16 0.26 0.00 0.00 0.00 17 17 0.03 0.18 0.31 -0.06 -0.16 -0.26 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 388.6445 388.6551 389.4053 Red. masses -- 20.2897 17.7680 22.0063 Frc consts -- 1.8056 1.5813 1.9661 IR Inten -- 1.5237 0.0001 0.4035 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.21 2 6 0.01 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.20 3 6 -0.01 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.18 4 6 0.00 -0.16 -0.18 0.57 0.00 0.00 0.00 -0.02 -0.40 5 8 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 6 8 0.00 0.06 -0.19 -0.22 0.00 0.00 0.00 0.00 -0.40 7 8 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 8 6 0.00 -0.16 0.17 -0.57 0.00 0.00 0.00 0.02 -0.40 9 8 0.00 0.06 0.19 0.22 0.00 0.00 0.00 0.00 -0.40 10 15 0.00 -0.25 0.00 0.00 0.00 0.27 0.00 0.00 0.26 11 15 0.00 -0.24 0.00 0.00 0.00 -0.27 0.00 0.00 0.27 12 17 0.08 0.13 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 13 17 -0.04 0.05 0.06 -0.08 0.07 0.13 0.08 -0.07 -0.12 14 17 -0.04 0.05 -0.06 0.08 -0.07 0.13 -0.07 0.07 -0.12 15 17 -0.08 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 17 0.04 0.05 -0.06 0.08 0.08 -0.13 0.07 0.07 -0.12 17 17 0.04 0.05 0.06 -0.08 -0.08 -0.13 -0.07 -0.07 -0.12 28 29 30 A A A Frequencies -- 389.6299 401.3294 406.8635 Red. masses -- 17.3026 14.9431 14.7817 Frc consts -- 1.5476 1.4181 1.4417 IR Inten -- 1.6855 3.9085 0.0391 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 2 6 -0.57 0.00 0.00 0.00 0.47 0.00 0.00 0.35 0.00 3 6 0.58 0.00 0.00 0.00 -0.14 0.00 0.00 -0.35 0.00 4 6 0.00 0.00 0.00 0.00 -0.09 0.33 0.00 0.00 -0.32 5 8 0.22 0.00 0.00 0.00 0.49 0.00 0.00 0.37 0.00 6 8 0.00 0.00 0.00 0.00 0.04 0.35 0.00 -0.01 -0.34 7 8 -0.22 0.01 0.00 0.00 -0.16 0.00 0.00 -0.38 0.00 8 6 0.00 0.00 0.00 0.00 -0.09 -0.33 0.00 0.00 0.32 9 8 0.00 0.00 0.00 0.00 0.04 -0.35 0.00 -0.01 0.34 10 15 0.01 0.25 0.00 0.00 -0.04 0.00 -0.12 0.00 0.00 11 15 0.01 -0.26 0.00 0.00 -0.04 0.00 0.12 0.00 0.00 12 17 0.09 0.15 0.00 0.02 0.03 0.00 -0.03 -0.03 0.00 13 17 -0.05 0.05 0.08 -0.01 0.01 0.01 -0.02 0.02 0.03 14 17 -0.05 0.05 -0.08 -0.01 0.01 -0.01 -0.02 0.02 -0.03 15 17 0.09 -0.15 0.00 -0.02 0.03 0.00 0.03 -0.03 0.00 16 17 -0.05 -0.05 0.08 0.01 0.01 -0.01 0.02 0.02 -0.03 17 17 -0.05 -0.05 -0.07 0.01 0.01 0.01 0.02 0.02 0.03 31 32 33 A A A Frequencies -- 408.7450 423.3102 425.6239 Red. masses -- 32.1842 25.2491 25.1145 Frc consts -- 3.1681 2.6657 2.6806 IR Inten -- 727.5895 168.4878 166.0716 Atom AN X Y Z X Y Z X Y Z 1 42 -0.08 0.00 0.00 0.00 0.00 -0.16 0.00 -0.15 0.00 2 6 0.03 0.00 0.00 0.00 0.00 -0.27 0.00 0.19 0.00 3 6 -0.12 0.00 0.00 0.00 0.00 -0.28 0.00 0.31 0.00 4 6 -0.04 0.00 0.00 0.00 0.00 0.26 0.00 -0.27 -0.07 5 8 -0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.20 0.00 6 8 0.01 0.00 0.00 0.00 0.01 0.28 0.00 0.10 -0.09 7 8 0.04 0.00 0.00 0.00 0.00 0.10 0.00 0.33 0.00 8 6 -0.04 0.00 0.00 0.00 0.00 0.26 0.00 -0.27 0.07 9 8 0.01 0.00 0.00 0.00 -0.01 0.28 0.00 0.10 0.08 10 15 0.58 0.03 0.00 0.00 0.00 0.43 0.00 0.43 0.00 11 15 0.58 -0.03 0.00 0.00 0.00 0.43 0.00 0.43 0.00 12 17 -0.14 -0.17 0.00 0.00 0.00 -0.02 -0.10 -0.18 0.00 13 17 -0.12 0.10 0.15 0.08 -0.08 -0.15 0.05 -0.07 -0.08 14 17 -0.12 0.10 -0.15 -0.08 0.08 -0.15 0.05 -0.07 0.08 15 17 -0.14 0.17 0.00 0.00 0.00 -0.02 0.10 -0.18 0.00 16 17 -0.12 -0.10 0.15 0.08 0.08 -0.15 -0.05 -0.07 0.08 17 17 -0.12 -0.10 -0.15 -0.08 -0.08 -0.15 -0.05 -0.07 -0.08 34 35 36 A A A Frequencies -- 436.3723 436.4920 457.8346 Red. masses -- 18.3513 18.9397 29.1099 Frc consts -- 2.0589 2.1261 3.5951 IR Inten -- 0.0036 5.9893 0.0798 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 2 6 0.01 0.00 0.00 0.51 0.00 0.00 0.00 0.12 0.00 3 6 -0.01 0.00 0.00 -0.58 0.00 0.00 0.00 -0.13 0.00 4 6 -0.56 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 -0.12 5 8 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.15 0.00 6 8 0.18 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.15 7 8 0.00 0.00 0.00 0.19 0.00 0.00 0.00 -0.17 0.00 8 6 0.56 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.12 9 8 -0.18 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.15 10 15 0.00 0.01 0.34 -0.04 0.35 -0.01 0.57 0.00 0.00 11 15 0.00 -0.01 -0.34 -0.04 -0.35 0.01 -0.57 0.00 0.00 12 17 0.00 0.00 0.02 0.09 0.15 0.00 0.13 0.14 0.00 13 17 -0.06 0.06 0.11 -0.03 0.05 0.05 0.10 -0.07 -0.11 14 17 0.06 -0.06 0.11 -0.03 0.05 -0.06 0.10 -0.07 0.11 15 17 0.00 0.00 -0.02 0.09 -0.15 0.00 -0.13 0.14 0.00 16 17 0.06 0.06 -0.11 -0.03 -0.05 0.06 -0.10 -0.07 0.11 17 17 -0.06 -0.06 -0.11 -0.03 -0.05 -0.05 -0.10 -0.07 -0.11 37 38 39 A A A Frequencies -- 483.2924 523.1038 574.1373 Red. masses -- 12.3170 12.3784 14.3912 Frc consts -- 1.6950 1.9957 2.7950 IR Inten -- 0.0016 0.0096 87.8423 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 2 6 0.00 0.00 0.48 0.50 0.00 0.00 0.00 0.00 0.66 3 6 0.00 0.00 -0.48 0.45 0.00 0.00 0.00 0.00 0.67 4 6 0.00 -0.48 0.01 -0.48 0.00 0.00 0.00 0.00 0.06 5 8 0.00 0.00 -0.14 -0.16 0.00 0.00 0.00 0.00 -0.20 6 8 0.00 0.14 0.00 0.15 0.00 0.00 0.00 0.00 0.06 7 8 0.00 0.00 0.14 -0.14 0.00 0.00 0.00 0.00 -0.20 8 6 0.00 0.48 0.02 -0.48 0.00 0.00 0.00 -0.01 0.06 9 8 0.00 -0.14 0.00 0.15 0.00 0.00 0.00 0.00 0.06 10 15 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.05 11 15 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.05 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 574.3183 603.5870 1950.3757 Red. masses -- 14.4064 14.1946 13.4113 Frc consts -- 2.7997 3.0469 30.0579 IR Inten -- 89.8420 138.2471 1475.4208 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.06 0.00 0.49 0.00 0.00 0.00 0.61 0.00 3 6 0.00 0.06 0.00 0.47 0.00 0.00 0.00 0.53 0.00 4 6 0.00 0.66 -0.02 0.48 0.00 0.00 0.00 0.00 0.01 5 8 0.00 0.06 0.00 -0.14 0.00 0.00 0.00 -0.45 0.00 6 8 0.00 -0.20 0.00 -0.13 0.00 0.00 0.00 0.00 -0.01 7 8 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 -0.39 0.00 8 6 0.00 0.66 0.02 0.48 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 -0.20 0.00 -0.13 0.00 0.00 0.00 0.00 0.01 10 15 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1951.0074 1977.2942 2031.0766 Red. masses -- 13.4126 13.3318 13.2971 Frc consts -- 30.0803 30.7101 32.3192 IR Inten -- 1466.9388 0.6826 3.7951 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 -0.39 0.00 3 6 0.00 0.00 0.00 0.00 0.44 0.00 0.00 0.43 0.00 4 6 0.00 0.01 0.57 0.00 -0.01 -0.41 0.00 0.01 0.41 5 8 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.27 0.00 6 8 0.00 -0.01 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.29 7 8 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 -0.30 0.00 8 6 0.00 -0.01 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 9 8 0.00 0.01 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.29 10 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6033.11241******************** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01436 0.00639 0.00639 Rotational constants (GHZ): 0.29914 0.13324 0.13313 Zero-point vibrational energy 111054.5 (Joules/Mol) 26.54265 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.22 8.88 53.54 57.86 103.98 (Kelvin) 113.05 113.79 115.28 119.92 127.04 139.39 147.36 148.29 158.20 177.27 180.29 231.90 234.01 247.05 273.89 274.22 345.53 362.12 498.21 559.17 559.19 560.27 560.59 577.42 585.39 588.09 609.05 612.38 627.84 628.01 658.72 695.35 752.63 826.05 826.31 868.43 2806.15 2807.06 2844.88 2922.26 Zero-point correction= 0.042298 (Hartree/Particle) Thermal correction to Energy= 0.066525 Thermal correction to Enthalpy= 0.067469 Thermal correction to Gibbs Free Energy= -0.019079 Sum of electronic and zero-point Energies= -623.533733 Sum of electronic and thermal Energies= -623.509506 Sum of electronic and thermal Enthalpies= -623.508562 Sum of electronic and thermal Free Energies= -623.595110 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.745 74.844 182.157 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.359 Vibrational 39.968 68.883 102.394 Vibration 1 0.593 1.987 9.382 Vibration 2 0.593 1.987 8.970 Vibration 3 0.594 1.982 5.402 Vibration 4 0.594 1.981 5.249 Vibration 5 0.598 1.967 4.091 Vibration 6 0.600 1.964 3.926 Vibration 7 0.600 1.963 3.913 Vibration 8 0.600 1.963 3.888 Vibration 9 0.600 1.961 3.810 Vibration 10 0.601 1.957 3.697 Vibration 11 0.603 1.951 3.516 Vibration 12 0.604 1.947 3.408 Vibration 13 0.605 1.947 3.395 Vibration 14 0.606 1.941 3.270 Vibration 15 0.610 1.930 3.049 Vibration 16 0.610 1.928 3.017 Vibration 17 0.622 1.890 2.536 Vibration 18 0.623 1.888 2.519 Vibration 19 0.626 1.877 2.417 Vibration 20 0.634 1.853 2.224 Vibration 21 0.634 1.853 2.222 Vibration 22 0.657 1.779 1.802 Vibration 23 0.664 1.760 1.719 Vibration 24 0.724 1.583 1.183 Vibration 25 0.757 1.494 1.005 Vibration 26 0.757 1.494 1.005 Vibration 27 0.757 1.493 1.002 Vibration 28 0.758 1.492 1.002 Vibration 29 0.767 1.467 0.958 Vibration 30 0.772 1.455 0.938 Vibration 31 0.773 1.451 0.931 Vibration 32 0.785 1.420 0.881 Vibration 33 0.787 1.414 0.873 Vibration 34 0.797 1.391 0.838 Vibration 35 0.797 1.391 0.838 Vibration 36 0.816 1.344 0.772 Vibration 37 0.839 1.287 0.701 Vibration 38 0.878 1.199 0.603 Vibration 39 0.930 1.087 0.496 Vibration 40 0.931 1.087 0.496 Vibration 41 0.962 1.024 0.444 Q Log10(Q) Ln(Q) Total Bot 0.596897D+09 8.775899 20.207254 Total V=0 0.170521D+29 28.231777 65.006069 Vib (Bot) 0.120582D-06 -6.918719 -15.930938 Vib (Bot) 1 0.413049D+02 1.616001 3.720980 Vib (Bot) 2 0.335730D+02 1.525991 3.513723 Vib (Bot) 3 0.556102D+01 0.745155 1.715782 Vib (Bot) 4 0.514499D+01 0.711385 1.638024 Vib (Bot) 5 0.285290D+01 0.455286 1.048336 Vib (Bot) 6 0.262166D+01 0.418577 0.963808 Vib (Bot) 7 0.260442D+01 0.415710 0.957208 Vib (Bot) 8 0.257021D+01 0.409969 0.943987 Vib (Bot) 9 0.246956D+01 0.392619 0.904039 Vib (Bot) 10 0.232917D+01 0.367200 0.845510 Vib (Bot) 11 0.211962D+01 0.326259 0.751239 Vib (Bot) 12 0.200287D+01 0.301652 0.694580 Vib (Bot) 13 0.199002D+01 0.298858 0.688145 Vib (Bot) 14 0.186277D+01 0.270159 0.622064 Vib (Bot) 15 0.165741D+01 0.219431 0.505258 Vib (Bot) 16 0.162877D+01 0.211861 0.487828 Vib (Bot) 17 0.125381D+01 0.098232 0.226189 Vib (Bot) 18 0.124194D+01 0.094102 0.216678 Vib (Bot) 19 0.117297D+01 0.069288 0.159543 Vib (Bot) 20 0.105123D+01 0.021697 0.049959 Vib (Bot) 21 0.104986D+01 0.021130 0.048654 Vib (Bot) 22 0.816415D+00 -0.088089 -0.202832 Vib (Bot) 23 0.774846D+00 -0.110785 -0.255091 Vib (Bot) 24 0.534103D+00 -0.272375 -0.627167 Vib (Bot) 25 0.462389D+00 -0.334992 -0.771348 Vib (Bot) 26 0.462373D+00 -0.335007 -0.771383 Vib (Bot) 27 0.461235D+00 -0.336077 -0.773847 Vib (Bot) 28 0.460895D+00 -0.336398 -0.774584 Vib (Bot) 29 0.443682D+00 -0.352928 -0.812646 Vib (Bot) 30 0.435862D+00 -0.360651 -0.830429 Vib (Bot) 31 0.433249D+00 -0.363263 -0.836444 Vib (Bot) 32 0.413749D+00 -0.383263 -0.882495 Vib (Bot) 33 0.410766D+00 -0.386405 -0.889731 Vib (Bot) 34 0.397297D+00 -0.400885 -0.923072 Vib (Bot) 35 0.397150D+00 -0.401045 -0.923441 Vib (Bot) 36 0.372170D+00 -0.429259 -0.988404 Vib (Bot) 37 0.345078D+00 -0.462082 -1.063984 Vib (Bot) 38 0.307690D+00 -0.511886 -1.178661 Vib (Bot) 39 0.266967D+00 -0.573542 -1.320629 Vib (Bot) 40 0.266835D+00 -0.573757 -1.321124 Vib (Bot) 41 0.246474D+00 -0.608229 -1.400498 Vib (V=0) 0.344476D+13 12.537159 28.867876 Vib (V=0) 1 0.418079D+02 1.621258 3.733085 Vib (V=0) 2 0.340768D+02 1.532458 3.528616 Vib (V=0) 3 0.608345D+01 0.784150 1.805573 Vib (V=0) 4 0.566923D+01 0.753524 1.735053 Vib (V=0) 5 0.339638D+01 0.531017 1.222711 Vib (V=0) 6 0.316892D+01 0.500911 1.153389 Vib (V=0) 7 0.315198D+01 0.498583 1.148030 Vib (V=0) 8 0.311839D+01 0.493931 1.137318 Vib (V=0) 9 0.301967D+01 0.479959 1.105146 Vib (V=0) 10 0.288223D+01 0.459728 1.058564 Vib (V=0) 11 0.267780D+01 0.427778 0.984995 Vib (V=0) 12 0.256434D+01 0.408975 0.941699 Vib (V=0) 13 0.255187D+01 0.406859 0.936828 Vib (V=0) 14 0.242871D+01 0.385375 0.887359 Vib (V=0) 15 0.223119D+01 0.348537 0.802535 Vib (V=0) 16 0.220379D+01 0.343170 0.790179 Vib (V=0) 17 0.184983D+01 0.267132 0.615094 Vib (V=0) 18 0.183881D+01 0.264538 0.609121 Vib (V=0) 19 0.177510D+01 0.249222 0.573854 Vib (V=0) 20 0.166408D+01 0.221174 0.509272 Vib (V=0) 21 0.166284D+01 0.220851 0.508528 Vib (V=0) 22 0.145736D+01 0.163566 0.376625 Vib (V=0) 23 0.142216D+01 0.152950 0.352180 Vib (V=0) 24 0.123162D+01 0.090476 0.208329 Vib (V=0) 25 0.118103D+01 0.072261 0.166388 Vib (V=0) 26 0.118102D+01 0.072257 0.166379 Vib (V=0) 27 0.118025D+01 0.071973 0.165725 Vib (V=0) 28 0.118002D+01 0.071889 0.165530 Vib (V=0) 29 0.116847D+01 0.067618 0.155696 Vib (V=0) 30 0.116331D+01 0.065694 0.151267 Vib (V=0) 31 0.116159D+01 0.065054 0.149792 Vib (V=0) 32 0.114899D+01 0.060316 0.138884 Vib (V=0) 33 0.114709D+01 0.059599 0.137231 Vib (V=0) 34 0.113863D+01 0.056382 0.129823 Vib (V=0) 35 0.113854D+01 0.056347 0.129743 Vib (V=0) 36 0.112331D+01 0.050498 0.116276 Vib (V=0) 37 0.110752D+01 0.044351 0.102122 Vib (V=0) 38 0.108709D+01 0.036265 0.083503 Vib (V=0) 39 0.106681D+01 0.028086 0.064671 Vib (V=0) 40 0.106675D+01 0.028061 0.064613 Vib (V=0) 41 0.105745D+01 0.024259 0.055860 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.119144D+08 7.076071 16.293255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000047497 0.000055536 0.000000456 2 6 0.000034508 0.000043642 -0.000000038 3 6 0.000032416 -0.000044420 -0.000000249 4 6 0.000011931 -0.000056594 -0.000045218 5 8 -0.000015575 -0.000032428 0.000000022 6 8 -0.000004770 0.000024124 0.000035177 7 8 -0.000014724 0.000036712 0.000000015 8 6 0.000012478 -0.000056724 0.000044946 9 8 -0.000005129 0.000024166 -0.000034940 10 15 0.000065401 0.000003189 -0.000000203 11 15 -0.000069137 0.000002531 -0.000000333 12 17 0.000018223 -0.000012231 0.000000148 13 17 0.000012916 0.000006360 0.000003275 14 17 0.000012648 0.000006225 -0.000003200 15 17 -0.000017768 -0.000012020 0.000000090 16 17 -0.000012866 0.000005927 -0.000003330 17 17 -0.000013055 0.000006005 0.000003380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069137 RMS 0.000027882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041646 RMS 0.000018449 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00007 0.00008 0.01844 0.01939 0.02034 Eigenvalues --- 0.02128 0.02514 0.02602 0.03452 0.04863 Eigenvalues --- 0.05957 0.06332 0.07930 0.08062 0.08085 Eigenvalues --- 0.08693 0.08797 0.08863 0.09184 0.09190 Eigenvalues --- 0.09229 0.09628 0.09642 0.10531 0.10612 Eigenvalues --- 0.10734 0.10909 0.11268 0.11312 0.11351 Eigenvalues --- 0.12095 0.13309 0.13823 0.14579 0.15204 Eigenvalues --- 0.17090 0.17733 0.17993 0.18659 0.21697 Eigenvalues --- 0.29482 1.00506 1.00943 1.00976 1.03642 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 76.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00082598 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89268 -0.00001 0.00000 -0.00003 -0.00003 3.89265 R2 3.89276 -0.00001 0.00000 -0.00004 -0.00004 3.89273 R3 3.89365 -0.00001 0.00000 -0.00004 -0.00004 3.89361 R4 3.89366 -0.00001 0.00000 -0.00004 -0.00004 3.89361 R5 4.62057 -0.00002 0.00000 -0.00029 -0.00029 4.62027 R6 4.62058 -0.00003 0.00000 -0.00030 -0.00030 4.62027 R7 2.21724 0.00003 0.00000 0.00002 0.00002 2.21727 R8 2.21513 0.00004 0.00000 0.00003 0.00003 2.21516 R9 2.21599 0.00004 0.00000 0.00003 0.00003 2.21602 R10 2.21599 0.00004 0.00000 0.00003 0.00003 2.21602 R11 4.23369 0.00000 0.00000 0.00003 0.00003 4.23372 R12 4.23559 0.00000 0.00000 0.00005 0.00005 4.23565 R13 4.23561 0.00000 0.00000 0.00004 0.00004 4.23565 R14 4.23369 0.00000 0.00000 0.00003 0.00003 4.23372 R15 4.23561 0.00000 0.00000 0.00004 0.00004 4.23565 R16 4.23559 0.00000 0.00000 0.00006 0.00006 4.23565 A1 1.57956 -0.00001 0.00000 -0.00009 -0.00009 1.57947 A2 1.57960 -0.00001 0.00000 -0.00012 -0.00012 1.57948 A3 1.54799 0.00002 0.00000 0.00004 0.00004 1.54803 A4 1.54805 -0.00002 0.00000 -0.00001 -0.00001 1.54803 A5 1.56198 0.00001 0.00000 0.00013 0.00013 1.56211 A6 1.56204 0.00001 0.00000 0.00008 0.00008 1.56212 A7 1.59355 0.00002 0.00000 0.00001 0.00001 1.59356 A8 1.59360 -0.00002 0.00000 -0.00004 -0.00004 1.59356 A9 1.57105 0.00001 0.00000 -0.00004 -0.00004 1.57101 A10 1.57109 -0.00001 0.00000 -0.00008 -0.00008 1.57101 A11 1.57092 0.00001 0.00000 0.00006 0.00006 1.57098 A12 1.57093 -0.00001 0.00000 0.00005 0.00005 1.57098 A13 2.10006 0.00004 0.00000 0.00029 0.00029 2.10035 A14 2.04727 0.00002 0.00000 0.00001 0.00001 2.04727 A15 2.04703 0.00002 0.00000 0.00020 0.00020 2.04723 A16 1.73623 -0.00004 0.00000 -0.00027 -0.00027 1.73596 A17 1.73621 -0.00004 0.00000 -0.00025 -0.00025 1.73596 A18 1.72961 -0.00002 0.00000 -0.00011 -0.00011 1.72950 A19 2.10006 0.00004 0.00000 0.00030 0.00030 2.10035 A20 2.04701 0.00002 0.00000 0.00022 0.00022 2.04723 A21 2.04729 0.00002 0.00000 -0.00002 -0.00002 2.04727 A22 1.73621 -0.00004 0.00000 -0.00025 -0.00025 1.73596 A23 1.73624 -0.00004 0.00000 -0.00028 -0.00028 1.73596 A24 1.72961 -0.00002 0.00000 -0.00011 -0.00011 1.72950 A25 3.14187 -0.00003 0.00000 -0.00028 -0.00028 3.14159 A26 3.14186 -0.00003 0.00000 -0.00026 -0.00026 3.14159 A27 3.14175 0.00001 0.00000 0.00008 0.00008 3.14183 A28 3.14174 0.00001 0.00000 0.00009 0.00009 3.14183 A29 3.14164 0.00000 0.00000 -0.00004 -0.00004 3.14160 A30 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 A31 3.12324 -0.00004 0.00000 -0.00047 -0.00047 3.12277 A32 3.15993 0.00004 0.00000 0.00049 0.00049 3.16041 D1 -3.14054 0.00000 0.00000 -0.00085 -0.00085 -3.14139 D2 1.02897 0.00000 0.00000 -0.00073 -0.00073 1.02824 D3 -1.02714 0.00000 0.00000 -0.00075 -0.00075 -1.02789 D4 0.00110 0.00000 0.00000 -0.00089 -0.00089 0.00021 D5 -2.11257 0.00000 0.00000 -0.00077 -0.00077 -2.11334 D6 2.11450 0.00000 0.00000 -0.00079 -0.00079 2.11371 D7 1.56309 0.00001 0.00000 -0.00076 -0.00076 1.56232 D8 -0.55059 0.00001 0.00000 -0.00064 -0.00064 -0.55123 D9 -2.60670 0.00001 0.00000 -0.00066 -0.00066 -2.60736 D10 -1.56094 -0.00001 0.00000 -0.00097 -0.00097 -1.56191 D11 2.60857 -0.00001 0.00000 -0.00085 -0.00085 2.60772 D12 0.55246 -0.00001 0.00000 -0.00087 -0.00087 0.55159 D13 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D14 -2.12339 0.00000 0.00000 0.00002 0.00002 -2.12337 D15 2.12347 0.00000 0.00000 -0.00001 -0.00001 2.12346 D16 -2.12387 0.00000 0.00000 0.00042 0.00042 -2.12345 D17 2.03614 0.00000 0.00000 0.00022 0.00022 2.03636 D18 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D19 2.12298 0.00000 0.00000 0.00039 0.00039 2.12337 D20 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D21 -2.03652 0.00000 0.00000 0.00016 0.00016 -2.03636 D22 3.14033 0.00000 0.00000 0.00106 0.00106 3.14139 D23 1.02696 0.00000 0.00000 0.00094 0.00094 1.02789 D24 -1.02915 0.00000 0.00000 0.00091 0.00091 -1.02824 D25 -0.00132 0.00000 0.00000 0.00111 0.00111 -0.00021 D26 -2.11469 0.00000 0.00000 0.00098 0.00098 -2.11371 D27 2.11238 0.00000 0.00000 0.00096 0.00096 2.11334 D28 -1.56330 -0.00001 0.00000 0.00098 0.00098 -1.56232 D29 2.60651 -0.00001 0.00000 0.00085 0.00085 2.60736 D30 0.55040 -0.00001 0.00000 0.00083 0.00083 0.55123 D31 1.56073 0.00001 0.00000 0.00119 0.00119 1.56191 D32 -0.55265 0.00001 0.00000 0.00106 0.00106 -0.55159 D33 -2.60876 0.00001 0.00000 0.00104 0.00104 -2.60772 Item Value Threshold Converged? 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What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 27 minutes 6.4 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Mon Feb 8 20:07:26 2010.