Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/56965/Gau-9432.inp -scrdir=/home/scan-user-1/run/56965/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 9433. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 8-Mar-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.841414.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 extra basis ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,10=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- Optimised (LANL2DZ) Mo(trans) for extrabasis ram209 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0.00004 0.05699 -0.00117 C -0.00002 0.05965 -2.06161 C 0.00014 2.11687 -0.01668 C 0.0004 0.0902 2.05898 C 0.00001 -2.00288 0.01397 O -0.00004 3.28902 -0.02568 O -0.00025 0.12573 3.23108 O -0.00041 -3.17615 0.0225 O -0.00049 0.07783 -3.23409 P -2.44424 0.00132 0.00003 P 2.44431 0.0013 -0.00011 Cl -3.61977 1.90853 -0.00746 Cl -3.44998 -1.05822 -1.69991 Cl -3.44707 -1.04276 1.71127 Cl 3.44685 -1.04592 1.70937 Cl 3.61991 1.9085 -0.00373 Cl 3.45027 -1.05525 -1.70178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0604 estimate D2E/DX2 ! ! R2 R(1,3) 2.0599 estimate D2E/DX2 ! ! R3 R(1,4) 2.0604 estimate D2E/DX2 ! ! R4 R(1,5) 2.0599 estimate D2E/DX2 ! ! R5 R(1,10) 2.4449 estimate D2E/DX2 ! ! R6 R(1,11) 2.4449 estimate D2E/DX2 ! ! R7 R(2,9) 1.1726 estimate D2E/DX2 ! ! R8 R(3,6) 1.1722 estimate D2E/DX2 ! ! R9 R(4,7) 1.1726 estimate D2E/DX2 ! ! R10 R(5,8) 1.1733 estimate D2E/DX2 ! ! R11 R(10,12) 2.2404 estimate D2E/DX2 ! ! R12 R(10,13) 2.2414 estimate D2E/DX2 ! ! R13 R(10,14) 2.2414 estimate D2E/DX2 ! ! R14 R(11,15) 2.2414 estimate D2E/DX2 ! ! R15 R(11,16) 2.2404 estimate D2E/DX2 ! ! R16 R(11,17) 2.2414 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.4947 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.4952 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0283 estimate D2E/DX2 ! ! A4 A(2,1,11) 90.0283 estimate D2E/DX2 ! ! A5 A(3,1,4) 89.5078 estimate D2E/DX2 ! ! A6 A(3,1,10) 91.3078 estimate D2E/DX2 ! ! A7 A(3,1,11) 91.3024 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.5023 estimate D2E/DX2 ! ! A9 A(4,1,10) 90.0028 estimate D2E/DX2 ! ! A10 A(4,1,11) 89.9861 estimate D2E/DX2 ! ! A11 A(5,1,10) 88.6942 estimate D2E/DX2 ! ! A12 A(5,1,11) 88.6957 estimate D2E/DX2 ! ! A13 A(1,10,12) 120.3428 estimate D2E/DX2 ! ! A14 A(1,10,13) 117.3214 estimate D2E/DX2 ! ! A15 A(1,10,14) 117.2753 estimate D2E/DX2 ! ! A16 A(12,10,13) 99.4646 estimate D2E/DX2 ! ! A17 A(12,10,14) 99.4588 estimate D2E/DX2 ! ! A18 A(13,10,14) 99.0954 estimate D2E/DX2 ! ! A19 A(1,11,15) 117.2666 estimate D2E/DX2 ! ! A20 A(1,11,16) 120.3448 estimate D2E/DX2 ! ! A21 A(1,11,17) 117.3288 estimate D2E/DX2 ! ! A22 A(15,11,16) 99.4543 estimate D2E/DX2 ! ! A23 A(15,11,17) 99.093 estimate D2E/DX2 ! ! A24 A(16,11,17) 99.4705 estimate D2E/DX2 ! ! A25 L(1,2,9,10,-1) 179.9924 estimate D2E/DX2 ! ! A26 L(1,3,6,10,-1) 179.9882 estimate D2E/DX2 ! ! A27 L(1,4,7,10,-1) 179.9721 estimate D2E/DX2 ! ! A28 L(1,5,8,10,-1) 179.9806 estimate D2E/DX2 ! ! A29 L(1,2,9,10,-2) 178.9349 estimate D2E/DX2 ! ! A30 L(1,3,6,10,-2) 180.0118 estimate D2E/DX2 ! ! A31 L(1,4,7,10,-2) 181.0636 estimate D2E/DX2 ! ! A32 L(1,5,8,10,-2) 179.9938 estimate D2E/DX2 ! ! D1 D(2,1,10,12) -89.6873 estimate D2E/DX2 ! ! D2 D(2,1,10,13) 31.4349 estimate D2E/DX2 ! ! D3 D(2,1,10,14) 149.2452 estimate D2E/DX2 ! ! D4 D(3,1,10,12) -0.1921 estimate D2E/DX2 ! ! D5 D(3,1,10,13) 120.9301 estimate D2E/DX2 ! ! D6 D(3,1,10,14) -121.2596 estimate D2E/DX2 ! ! D7 D(4,1,10,12) 89.3156 estimate D2E/DX2 ! ! D8 D(4,1,10,13) -149.5622 estimate D2E/DX2 ! ! D9 D(4,1,10,14) -31.7519 estimate D2E/DX2 ! ! D10 D(5,1,10,12) 179.818 estimate D2E/DX2 ! ! D11 D(5,1,10,13) -59.0598 estimate D2E/DX2 ! ! D12 D(5,1,10,14) 58.7505 estimate D2E/DX2 ! ! D13 D(12,10,11,15) 121.7175 estimate D2E/DX2 ! ! D14 D(12,10,11,16) 0.1182 estimate D2E/DX2 ! ! D15 D(12,10,11,17) -121.6101 estimate D2E/DX2 ! ! D16 D(13,10,11,15) -116.5746 estimate D2E/DX2 ! ! D17 D(13,10,11,16) 121.8261 estimate D2E/DX2 ! ! D18 D(13,10,11,17) 0.0978 estimate D2E/DX2 ! ! D19 D(14,10,11,15) 0.1023 estimate D2E/DX2 ! ! D20 D(14,10,11,16) -121.497 estimate D2E/DX2 ! ! D21 D(14,10,11,17) 116.7747 estimate D2E/DX2 ! ! D22 D(2,1,11,15) -149.1421 estimate D2E/DX2 ! ! D23 D(2,1,11,16) 89.8039 estimate D2E/DX2 ! ! D24 D(2,1,11,17) -31.3363 estimate D2E/DX2 ! ! D25 D(3,1,11,15) 121.3627 estimate D2E/DX2 ! ! D26 D(3,1,11,16) 0.3087 estimate D2E/DX2 ! ! D27 D(3,1,11,17) -120.8315 estimate D2E/DX2 ! ! D28 D(4,1,11,15) 31.8554 estimate D2E/DX2 ! ! D29 D(4,1,11,16) -89.1987 estimate D2E/DX2 ! ! D30 D(4,1,11,17) 149.6612 estimate D2E/DX2 ! ! D31 D(5,1,11,15) -58.6474 estimate D2E/DX2 ! ! D32 D(5,1,11,16) -179.7014 estimate D2E/DX2 ! ! D33 D(5,1,11,17) 59.1584 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 0.000042 0.056988 -0.001171 2 6 0 -0.000016 0.059650 -2.061605 3 6 0 0.000144 2.116869 -0.016676 4 6 0 0.000399 0.090196 2.058976 5 6 0 0.000010 -2.002882 0.013971 6 8 0 -0.000039 3.289022 -0.025681 7 8 0 -0.000249 0.125728 3.231084 8 8 0 -0.000405 -3.176149 0.022497 9 8 0 -0.000485 0.077825 -3.234094 10 15 0 -2.444243 0.001316 0.000032 11 15 0 2.444305 0.001304 -0.000105 12 17 0 -3.619769 1.908534 -0.007464 13 17 0 -3.449981 -1.058223 -1.699910 14 17 0 -3.447067 -1.042759 1.711270 15 17 0 3.446845 -1.045924 1.709367 16 17 0 3.619909 1.908495 -0.003733 17 17 0 3.450269 -1.055252 -1.701775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.060436 0.000000 3 C 2.059939 2.900670 0.000000 4 C 2.060415 4.120694 2.900989 0.000000 5 C 2.059926 2.926099 4.119865 2.926264 0.000000 6 O 3.232127 3.817569 1.172188 3.818152 5.292053 7 O 3.232986 5.293101 3.809539 1.172647 3.857564 8 O 3.233224 3.848880 5.293163 3.849189 1.173298 9 O 3.232990 1.172630 3.809131 5.293085 3.857365 10 P 2.444919 3.198124 3.232781 3.197409 3.160914 11 P 2.444897 3.198108 3.232617 3.196935 3.160939 12 Cl 4.065869 4.554172 3.625915 4.547762 5.329393 13 Cl 4.004007 3.644547 4.981752 5.230030 3.966385 14 Cl 4.003056 5.228007 4.985209 3.645478 3.960429 15 Cl 4.002850 5.227177 4.986204 3.645680 3.958637 16 Cl 4.065897 4.555977 3.625781 4.545529 5.329433 17 Cl 4.004148 3.643755 4.980489 5.230383 3.968132 6 7 8 9 10 6 O 0.000000 7 O 4.540148 0.000000 8 O 6.465351 4.604066 0.000000 9 O 4.539350 6.465355 4.603665 0.000000 10 P 4.096804 4.053182 4.008632 4.054304 0.000000 11 P 4.096897 4.053629 4.009155 4.054817 4.888548 12 Cl 3.874084 5.173733 6.241370 5.182842 2.240401 13 Cl 5.796868 6.133277 4.399076 3.942505 2.241414 14 Cl 5.802011 3.944078 4.391217 6.131171 2.241447 15 Cl 5.803719 3.945991 4.389410 6.130636 6.222817 16 Cl 3.874321 5.171832 6.241872 5.185927 6.356987 17 Cl 5.795398 6.134646 4.402098 3.942026 6.225573 11 12 13 14 15 11 P 0.000000 12 Cl 6.356931 0.000000 13 Cl 6.225315 3.419773 0.000000 14 Cl 6.223113 3.419650 3.411216 0.000000 15 Cl 2.241443 7.849418 7.693473 6.893913 0.000000 16 Cl 2.240410 7.239679 7.852501 7.848139 3.419540 17 Cl 2.241418 7.851124 6.900251 7.695601 3.411156 16 17 16 Cl 0.000000 17 Cl 3.419930 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 0.000042 0.056988 -0.001171 2 6 0 -0.000016 0.059650 -2.061605 3 6 0 0.000144 2.116869 -0.016676 4 6 0 0.000399 0.090196 2.058976 5 6 0 0.000010 -2.002882 0.013971 6 8 0 -0.000039 3.289022 -0.025681 7 8 0 -0.000249 0.125728 3.231084 8 8 0 -0.000405 -3.176149 0.022497 9 8 0 -0.000485 0.077825 -3.234094 10 15 0 -2.444243 0.001316 0.000032 11 15 0 2.444305 0.001304 -0.000105 12 17 0 -3.619769 1.908534 -0.007464 13 17 0 -3.449981 -1.058223 -1.699910 14 17 0 -3.447067 -1.042759 1.711270 15 17 0 3.446845 -1.045924 1.709367 16 17 0 3.619909 1.908495 -0.003733 17 17 0 3.450269 -1.055252 -1.701775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991633 0.1332379 0.1331277 Standard basis: LANL2DZ (5D, 7F) There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 996.0064192819 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3323 LenP2D= 12606. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.674503916 A.U. after 19 cycles Convg = 0.2272D-09 -V/T = 2.2192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28433 -19.28327 -19.28325 -19.28290 -10.37180 Alpha occ. eigenvalues -- -10.37150 -10.37133 -10.37132 -2.52952 -1.55774 Alpha occ. eigenvalues -- -1.55478 -1.55457 -1.20163 -1.20067 -1.20005 Alpha occ. eigenvalues -- -1.19980 -0.89689 -0.89620 -0.84871 -0.84869 Alpha occ. eigenvalues -- -0.84800 -0.84798 -0.67029 -0.65667 -0.62251 Alpha occ. eigenvalues -- -0.60752 -0.59727 -0.59696 -0.52193 -0.51391 Alpha occ. eigenvalues -- -0.50964 -0.50677 -0.50644 -0.50389 -0.50134 Alpha occ. eigenvalues -- -0.50116 -0.49726 -0.49059 -0.46837 -0.46789 Alpha occ. eigenvalues -- -0.46187 -0.46137 -0.46045 -0.44340 -0.44311 Alpha occ. eigenvalues -- -0.43213 -0.37814 -0.37802 -0.37800 -0.37793 Alpha occ. eigenvalues -- -0.36839 -0.35823 -0.35774 -0.35717 -0.35660 Alpha occ. eigenvalues -- -0.35047 -0.35041 -0.34890 -0.29778 -0.29711 Alpha occ. eigenvalues -- -0.29432 Alpha virt. eigenvalues -- -0.17378 -0.15816 -0.13813 -0.13734 -0.10377 Alpha virt. eigenvalues -- -0.10041 -0.10002 -0.09888 -0.09365 -0.08584 Alpha virt. eigenvalues -- -0.05091 -0.03715 -0.03684 -0.02668 -0.02038 Alpha virt. eigenvalues -- 0.00903 0.01939 0.01962 0.02522 0.04154 Alpha virt. eigenvalues -- 0.19169 0.20636 0.20897 0.21169 0.22350 Alpha virt. eigenvalues -- 0.25775 0.26557 0.27091 0.27146 0.27632 Alpha virt. eigenvalues -- 0.28646 0.31927 0.33407 0.33494 0.33720 Alpha virt. eigenvalues -- 0.36864 0.37364 0.38013 0.38953 0.43825 Alpha virt. eigenvalues -- 0.45148 0.48694 0.49866 0.52578 0.53680 Alpha virt. eigenvalues -- 0.54051 0.54224 0.54936 0.59929 0.62013 Alpha virt. eigenvalues -- 0.62492 0.62525 0.63076 0.63272 0.64357 Alpha virt. eigenvalues -- 0.64696 0.64748 0.64820 0.66572 0.66958 Alpha virt. eigenvalues -- 0.67170 0.67231 0.67871 0.69052 0.69298 Alpha virt. eigenvalues -- 0.70710 0.70851 0.72476 0.72544 0.72791 Alpha virt. eigenvalues -- 0.73370 0.73404 0.73708 0.74193 0.74244 Alpha virt. eigenvalues -- 0.75953 0.78041 0.80129 0.80204 0.80726 Alpha virt. eigenvalues -- 0.81402 0.81791 0.83574 0.85139 0.85209 Alpha virt. eigenvalues -- 0.86808 0.89797 0.91210 0.91704 0.92786 Alpha virt. eigenvalues -- 0.94889 1.17577 1.28797 1.28806 1.67706 Alpha virt. eigenvalues -- 1.75574 1.75778 1.77899 6.29657 6.54865 Alpha virt. eigenvalues -- 6.66616 6.89955 7.14952 8.14960 12.43736 Alpha virt. eigenvalues -- 16.11445 17.51863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.963780 0.001389 -0.030954 0.002022 0.023791 0.009163 2 C 0.001389 5.334315 0.004668 -0.013720 0.008852 -0.000461 3 C -0.030954 0.004668 5.375466 0.004722 -0.013482 0.595969 4 C 0.002022 -0.013720 0.004722 5.333494 0.008892 -0.000457 5 C 0.023791 0.008852 -0.013482 0.008892 5.302594 0.000034 6 O 0.009163 -0.000461 0.595969 -0.000457 0.000034 7.475246 7 O 0.009105 0.000034 -0.000538 0.593811 -0.000186 0.000040 8 O 0.009528 -0.000281 0.000034 -0.000277 0.591507 0.000000 9 O 0.009100 0.593868 -0.000540 0.000034 -0.000189 0.000041 10 P 0.084236 -0.006069 -0.003700 -0.006118 -0.009278 -0.001074 11 P 0.084225 -0.006064 -0.003720 -0.006157 -0.009283 -0.001073 12 Cl -0.043056 0.000436 0.002362 0.000440 0.000189 -0.000065 13 Cl -0.045931 0.001903 0.000311 0.000221 0.001356 0.000000 14 Cl -0.045967 0.000222 0.000311 0.001894 0.001370 0.000000 15 Cl -0.045983 0.000222 0.000310 0.001908 0.001375 0.000000 16 Cl -0.043064 0.000436 0.002371 0.000442 0.000189 -0.000066 17 Cl -0.045932 0.001912 0.000312 0.000221 0.001355 0.000000 7 8 9 10 11 12 1 Mo 0.009105 0.009528 0.009100 0.084236 0.084225 -0.043056 2 C 0.000034 -0.000281 0.593868 -0.006069 -0.006064 0.000436 3 C -0.000538 0.000034 -0.000540 -0.003700 -0.003720 0.002362 4 C 0.593811 -0.000277 0.000034 -0.006118 -0.006157 0.000440 5 C -0.000186 0.591507 -0.000189 -0.009278 -0.009283 0.000189 6 O 0.000040 0.000000 0.000041 -0.001074 -0.001073 -0.000065 7 O 7.480859 0.000029 0.000000 -0.001032 -0.001028 0.000009 8 O 0.000029 7.486165 0.000029 -0.001007 -0.001006 0.000000 9 O 0.000000 0.000029 7.480730 -0.001031 -0.001030 0.000009 10 P -0.001032 -0.001007 -0.001031 4.100237 -0.004675 0.194941 11 P -0.001028 -0.001006 -0.001030 -0.004675 4.100285 0.000027 12 Cl 0.000009 0.000000 0.000009 0.194941 0.000027 7.009996 13 Cl 0.000000 0.000056 -0.000018 0.189125 0.000041 -0.030137 14 Cl -0.000017 0.000056 0.000000 0.189056 0.000041 -0.030142 15 Cl -0.000018 0.000056 0.000000 0.000041 0.189035 0.000000 16 Cl 0.000009 0.000000 0.000008 0.000027 0.194943 0.000000 17 Cl 0.000000 0.000055 -0.000020 0.000041 0.189146 0.000000 13 14 15 16 17 1 Mo -0.045931 -0.045967 -0.045983 -0.043064 -0.045932 2 C 0.001903 0.000222 0.000222 0.000436 0.001912 3 C 0.000311 0.000311 0.000310 0.002371 0.000312 4 C 0.000221 0.001894 0.001908 0.000442 0.000221 5 C 0.001356 0.001370 0.001375 0.000189 0.001355 6 O 0.000000 0.000000 0.000000 -0.000066 0.000000 7 O 0.000000 -0.000017 -0.000018 0.000009 0.000000 8 O 0.000056 0.000056 0.000056 0.000000 0.000055 9 O -0.000018 0.000000 0.000000 0.000008 -0.000020 10 P 0.189125 0.189056 0.000041 0.000027 0.000041 11 P 0.000041 0.000041 0.189035 0.194943 0.189146 12 Cl -0.030137 -0.030142 0.000000 0.000000 0.000000 13 Cl 7.022733 -0.030487 0.000000 0.000000 0.000000 14 Cl -0.030487 7.022893 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.022929 -0.030150 -0.030490 16 Cl 0.000000 0.000000 -0.030150 7.009983 -0.030127 17 Cl 0.000000 0.000000 -0.030490 -0.030127 7.022681 Mulliken atomic charges: 1 1 Mo 0.104549 2 C 0.078340 3 C 0.066096 4 C 0.078629 5 C 0.090916 6 O -0.077297 7 O -0.081077 8 O -0.084943 9 O -0.080991 10 P 0.276279 11 P 0.276294 12 Cl -0.105008 13 Cl -0.109172 14 Cl -0.109228 15 Cl -0.109234 16 Cl -0.104999 17 Cl -0.109153 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.104549 2 C 0.078340 3 C 0.066096 4 C 0.078629 5 C 0.090916 6 O -0.077297 7 O -0.081077 8 O -0.084943 9 O -0.080991 10 P 0.276279 11 P 0.276294 12 Cl -0.105008 13 Cl -0.109172 14 Cl -0.109228 15 Cl -0.109234 16 Cl -0.104999 17 Cl -0.109153 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4588.9317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= 0.3139 Z= -0.0064 Tot= 0.3140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.7096 YY= -172.0246 ZZ= -172.1820 XY= 0.0000 XZ= -0.0002 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4042 YY= 2.2808 ZZ= 2.1234 XY= 0.0000 XZ= -0.0002 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -1.1289 ZZZ= -0.0237 XYY= 0.0062 XXY= 1.9662 XXZ= -0.0371 XZZ= 0.0115 YZZ= 1.6208 YYZ= 0.0119 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6682.1134 YYYY= -2105.3682 ZZZZ= -2099.2939 XXXY= 0.0052 XXXZ= -0.0026 YYYX= -0.0094 YYYZ= 1.4804 ZZZX= -0.0013 ZZZY= -1.4690 XXYY= -1415.8434 XXZZ= -1418.2158 YYZZ= -634.7197 XXYZ= 0.0131 YYXZ= 0.0007 ZZXY= 0.0019 N-N= 9.960064192819D+02 E-N=-3.395118589848D+03 KE= 5.115347543119D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3323 LenP2D= 12606. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000108921 0.000275585 -0.000007527 2 6 -0.000058501 -0.000092202 -0.001095340 3 6 -0.000032716 0.001248370 -0.000006768 4 6 -0.000083319 -0.000073888 0.001105817 5 6 -0.000037791 -0.001027716 0.000010059 6 8 0.000012857 -0.000435097 0.000002869 7 8 0.000039424 -0.000019934 -0.000399476 8 8 0.000018171 0.000393317 -0.000004591 9 8 0.000024023 -0.000012723 0.000393553 10 15 -0.026827002 -0.002316876 0.000047348 11 15 0.026836738 -0.002325461 0.000048482 12 17 0.013177697 -0.021521873 0.000083553 13 17 0.011173104 0.011944436 0.019111684 14 17 0.011138080 0.011768592 -0.019240441 15 17 -0.011136578 0.011802668 -0.019215886 16 17 -0.013179341 -0.021522851 0.000035477 17 17 -0.011173768 0.011915653 0.019131187 ------------------------------------------------------------------- Cartesian Forces: Max 0.026836738 RMS 0.010156812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025237350 RMS 0.006990986 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.02974 0.03087 0.03408 Eigenvalues --- 0.03509 0.04691 0.04691 0.04699 0.04699 Eigenvalues --- 0.04699 0.04699 0.04705 0.04705 0.06420 Eigenvalues --- 0.06427 0.10130 0.11047 0.11047 0.15454 Eigenvalues --- 0.15454 0.15473 0.15473 0.17023 0.17023 Eigenvalues --- 0.17024 0.17025 0.17069 0.17070 0.17714 Eigenvalues --- 0.19212 0.24959 0.24961 0.24987 0.24988 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 1.19472 1.19862 1.19872 1.20139 RFO step: Lambda=-2.10340803D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.04291994 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00004758 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89366 0.00070 0.00000 0.00357 0.00357 3.89723 R2 3.89272 0.00081 0.00000 0.00414 0.00414 3.89686 R3 3.89362 0.00070 0.00000 0.00359 0.00359 3.89721 R4 3.89270 0.00063 0.00000 0.00323 0.00323 3.89592 R5 4.62023 -0.00866 0.00000 -0.05886 -0.05886 4.56137 R6 4.62019 -0.00865 0.00000 -0.05879 -0.05879 4.56139 R7 2.21595 -0.00039 0.00000 -0.00029 -0.00029 2.21566 R8 2.21511 -0.00044 0.00000 -0.00032 -0.00032 2.21480 R9 2.21598 -0.00040 0.00000 -0.00029 -0.00029 2.21569 R10 2.21721 -0.00039 0.00000 -0.00029 -0.00029 2.21692 R11 4.23374 -0.02524 0.00000 -0.11768 -0.11768 4.11606 R12 4.23566 -0.02515 0.00000 -0.11758 -0.11758 4.11808 R13 4.23572 -0.02515 0.00000 -0.11759 -0.11759 4.11813 R14 4.23571 -0.02515 0.00000 -0.11757 -0.11757 4.11814 R15 4.23376 -0.02524 0.00000 -0.11769 -0.11769 4.11607 R16 4.23567 -0.02516 0.00000 -0.11759 -0.11759 4.11808 A1 1.56198 0.00005 0.00000 0.00057 0.00057 1.56254 A2 1.57944 -0.00005 0.00000 -0.00056 -0.00056 1.57888 A3 1.57129 -0.00004 0.00000 -0.00012 -0.00012 1.57117 A4 1.57129 0.00005 0.00000 0.00015 0.00014 1.57143 A5 1.56221 0.00005 0.00000 0.00055 0.00055 1.56276 A6 1.59362 0.00042 0.00000 0.00179 0.00179 1.59541 A7 1.59353 0.00047 0.00000 0.00195 0.00195 1.59548 A8 1.57956 -0.00005 0.00000 -0.00056 -0.00056 1.57900 A9 1.57084 -0.00004 0.00000 -0.00014 -0.00015 1.57070 A10 1.57055 0.00004 0.00000 0.00013 0.00013 1.57069 A11 1.54801 -0.00047 0.00000 -0.00193 -0.00193 1.54608 A12 1.54803 -0.00043 0.00000 -0.00181 -0.00181 1.54622 A13 2.10038 0.00001 0.00000 -0.00009 -0.00009 2.10029 A14 2.04764 0.00026 0.00000 0.00091 0.00091 2.04856 A15 2.04684 0.00027 0.00000 0.00095 0.00095 2.04779 A16 1.73599 -0.00024 0.00000 -0.00089 -0.00089 1.73509 A17 1.73588 -0.00024 0.00000 -0.00088 -0.00088 1.73500 A18 1.72954 -0.00018 0.00000 -0.00044 -0.00044 1.72910 A19 2.04669 0.00026 0.00000 0.00093 0.00093 2.04762 A20 2.10041 0.00001 0.00000 -0.00010 -0.00010 2.10031 A21 2.04777 0.00027 0.00000 0.00094 0.00094 2.04871 A22 1.73580 -0.00024 0.00000 -0.00086 -0.00086 1.73495 A23 1.72950 -0.00018 0.00000 -0.00042 -0.00042 1.72908 A24 1.73609 -0.00025 0.00000 -0.00093 -0.00093 1.73516 A25 3.14146 0.00005 0.00000 0.00069 0.00069 3.14215 A26 3.14139 0.00003 0.00000 0.00037 0.00037 3.14176 A27 3.14111 0.00009 0.00000 0.00114 0.00114 3.14224 A28 3.14125 0.00004 0.00000 0.00053 0.00053 3.14178 A29 3.12300 0.00001 0.00000 0.00016 0.00016 3.12316 A30 3.14180 0.00000 0.00000 0.00002 0.00002 3.14182 A31 3.16016 -0.00001 0.00000 -0.00018 -0.00018 3.15998 A32 3.14148 0.00000 0.00000 -0.00003 -0.00003 3.14145 D1 -1.56534 -0.00005 0.00000 -0.00054 -0.00054 -1.56588 D2 0.54864 -0.00015 0.00000 -0.00106 -0.00106 0.54758 D3 2.60482 0.00004 0.00000 -0.00009 -0.00009 2.60473 D4 -0.00335 0.00000 0.00000 0.00002 0.00002 -0.00333 D5 2.11063 -0.00010 0.00000 -0.00050 -0.00050 2.11013 D6 -2.11638 0.00010 0.00000 0.00048 0.00048 -2.11590 D7 1.55885 0.00005 0.00000 0.00057 0.00057 1.55942 D8 -2.61035 -0.00004 0.00000 0.00005 0.00005 -2.61030 D9 -0.55417 0.00015 0.00000 0.00103 0.00103 -0.55315 D10 3.13842 0.00000 0.00000 0.00001 0.00001 3.13843 D11 -1.03079 -0.00010 0.00000 -0.00051 -0.00051 -1.03129 D12 1.02539 0.00009 0.00000 0.00047 0.00047 1.02586 D13 2.12437 0.00010 0.00000 0.00033 0.00033 2.12470 D14 0.00206 0.00000 0.00000 -0.00002 -0.00002 0.00204 D15 -2.12250 -0.00010 0.00000 -0.00030 -0.00030 -2.12280 D16 -2.03461 0.00020 0.00000 0.00065 0.00065 -2.03396 D17 2.12627 0.00010 0.00000 0.00030 0.00030 2.12657 D18 0.00171 0.00000 0.00000 0.00002 0.00002 0.00172 D19 0.00178 0.00000 0.00000 -0.00002 -0.00002 0.00176 D20 -2.12052 -0.00010 0.00000 -0.00037 -0.00037 -2.12089 D21 2.03810 -0.00020 0.00000 -0.00065 -0.00065 2.03745 D22 -2.60302 -0.00004 0.00000 0.00007 0.00007 -2.60295 D23 1.56737 0.00005 0.00000 0.00053 0.00053 1.56790 D24 -0.54692 0.00015 0.00000 0.00109 0.00109 -0.54583 D25 2.11818 -0.00010 0.00000 -0.00050 -0.00050 2.11768 D26 0.00539 0.00000 0.00000 -0.00004 -0.00004 0.00535 D27 -2.10891 0.00010 0.00000 0.00052 0.00052 -2.10839 D28 0.55598 -0.00015 0.00000 -0.00105 -0.00105 0.55493 D29 -1.55681 -0.00006 0.00000 -0.00060 -0.00060 -1.55741 D30 2.61208 0.00004 0.00000 -0.00004 -0.00004 2.61204 D31 -1.02359 -0.00010 0.00000 -0.00049 -0.00049 -1.02408 D32 -3.13638 0.00000 0.00000 -0.00003 -0.00003 -3.13641 D33 1.03251 0.00010 0.00000 0.00053 0.00053 1.03304 Item Value Threshold Converged? Maximum Force 0.025237 0.000450 NO RMS Force 0.006991 0.000300 NO Maximum Displacement 0.114623 0.001800 NO RMS Displacement 0.042926 0.001200 NO Predicted change in Energy=-1.134571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000021 0.058832 -0.001177 2 6 0 -0.000332 0.060335 -2.063503 3 6 0 -0.000068 2.120902 -0.016690 4 6 0 0.000025 0.090924 2.060887 5 6 0 -0.000195 -2.002745 0.013987 6 8 0 0.000101 3.292887 -0.025703 7 8 0 0.000510 0.125563 3.232866 8 8 0 -0.000074 -3.175860 0.022489 9 8 0 -0.000158 0.077620 -3.235853 10 15 0 -2.413061 -0.000621 0.000038 11 15 0 2.413029 -0.000676 -0.000043 12 17 0 -3.559197 1.851555 -0.007269 13 17 0 -3.390777 -1.031304 -1.652429 14 17 0 -3.388013 -1.016293 1.663436 15 17 0 3.387605 -1.019414 1.661707 16 17 0 3.559253 1.851461 -0.003601 17 17 0 3.391042 -1.028431 -1.654158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.062327 0.000000 3 C 2.062129 2.904373 0.000000 4 C 2.062314 4.124504 2.904675 0.000000 5 C 2.061633 2.927844 4.123762 2.928011 0.000000 6 O 3.234148 3.821259 1.172019 3.821835 5.295781 7 O 3.234732 5.296771 3.813266 1.172491 3.858871 8 O 3.234778 3.850236 5.296907 3.850577 1.173145 9 O 3.234730 1.172477 3.812874 5.296757 3.858676 10 P 2.413773 3.175403 3.213048 3.174660 3.135382 11 P 2.413785 3.175831 3.213162 3.174651 3.135623 12 Cl 3.985176 4.483536 3.569319 4.477182 5.246197 13 Cl 3.925845 3.585496 4.910087 5.152248 3.900857 14 Cl 3.924961 5.150300 4.913552 3.586461 3.895007 15 Cl 3.924769 5.149870 4.914767 3.587185 3.893471 16 Cl 3.985217 4.485752 3.569529 4.475455 5.246417 17 Cl 3.926041 3.585302 4.909096 5.153009 3.902882 6 7 8 9 10 6 O 0.000000 7 O 4.544251 0.000000 8 O 6.468926 4.604988 0.000000 9 O 4.543457 6.468897 4.604555 0.000000 10 P 4.083039 4.036388 3.988126 4.037229 0.000000 11 P 4.082945 4.035826 3.988153 4.037335 4.826091 12 Cl 3.840101 5.113613 6.159801 5.122242 2.178127 13 Cl 5.730874 6.058488 4.347567 3.902979 2.179194 14 Cl 5.735986 3.905001 4.339881 6.056174 2.179223 15 Cl 5.737463 3.905372 4.337472 6.055288 6.119380 16 Cl 3.840021 5.110587 6.159825 5.124780 6.252900 17 Cl 5.729235 6.058912 4.349973 3.901967 6.122122 11 12 13 14 15 11 P 0.000000 12 Cl 6.252864 0.000000 13 Cl 6.121826 3.323521 0.000000 14 Cl 6.119700 3.323419 3.315900 0.000000 15 Cl 2.179228 7.699741 7.545204 6.775619 0.000000 16 Cl 2.178130 7.118451 7.702720 7.698540 3.323346 17 Cl 2.179194 7.701454 6.781820 7.547328 3.315878 16 17 16 Cl 0.000000 17 Cl 3.323614 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000008 0.059016 -0.000992 2 6 0 -0.000366 0.066954 -2.063303 3 6 0 -0.000079 2.121125 -0.010070 4 6 0 0.000086 0.084674 2.061163 5 6 0 -0.000158 -2.002599 0.007740 6 8 0 0.000076 3.293132 -0.015426 7 8 0 0.000596 0.115656 3.233245 8 8 0 -0.000022 -3.175734 0.012581 9 8 0 -0.000219 0.087897 -3.235593 10 15 0 -2.413047 -0.000469 0.000094 11 15 0 2.413044 -0.000467 -0.000098 12 17 0 -3.559205 1.851708 -0.001408 13 17 0 -3.390789 -1.026002 -1.655559 14 17 0 -3.387949 -1.021337 1.660336 15 17 0 3.387669 -1.024374 1.658442 16 17 0 3.559246 1.851685 0.002097 17 17 0 3.391030 -1.023044 -1.657434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3071631 0.1375270 0.1374198 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1005.4016823528 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3327 LenP2D= 12638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.689090480 A.U. after 14 cycles Convg = 0.5624D-09 -V/T = 2.2186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3327 LenP2D= 12638. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000086461 -0.000121927 0.000002249 2 6 0.000046240 0.000219937 0.001593477 3 6 0.000028371 -0.001362396 0.000007883 4 6 0.000051626 0.000198046 -0.001596310 5 6 0.000033295 0.001831515 -0.000016462 6 8 -0.000010976 0.000882050 -0.000006202 7 8 -0.000021900 -0.000012832 0.001029175 8 8 -0.000012493 -0.001181396 0.000008438 9 8 -0.000019082 -0.000027412 -0.001028743 10 15 -0.019786112 -0.001464171 0.000028799 11 15 0.019779965 -0.001470201 0.000031774 12 17 0.007732324 -0.011646118 0.000044566 13 17 0.006560649 0.006497463 0.010340536 14 17 0.006540732 0.006401757 -0.010410585 15 17 -0.006539313 0.006419682 -0.010397959 16 17 -0.007734583 -0.011646582 0.000017266 17 17 -0.006562283 0.006482585 0.010352099 ------------------------------------------------------------------- Cartesian Forces: Max 0.019786112 RMS 0.006201389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013973766 RMS 0.003806212 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-02 DEPred=-1.13D-02 R= 1.29D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0004D-01 Trust test= 1.29D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02970 0.03084 0.03402 Eigenvalues --- 0.03503 0.04691 0.04691 0.04699 0.04699 Eigenvalues --- 0.04699 0.04699 0.04705 0.04705 0.06420 Eigenvalues --- 0.06426 0.09378 0.10128 0.11047 0.11788 Eigenvalues --- 0.15454 0.15463 0.15473 0.15574 0.17023 Eigenvalues --- 0.17024 0.17025 0.17054 0.17070 0.17692 Eigenvalues --- 0.19208 0.24952 0.24955 0.24985 0.24986 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25169 1.19497 1.19867 1.19914 1.20163 RFO step: Lambda=-1.14864886D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.85714. Iteration 1 RMS(Cart)= 0.03113879 RMS(Int)= 0.00006116 Iteration 2 RMS(Cart)= 0.00014403 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89723 -0.00056 0.00306 -0.01093 -0.00787 3.88936 R2 3.89686 -0.00048 0.00355 -0.01059 -0.00704 3.88982 R3 3.89721 -0.00056 0.00308 -0.01095 -0.00787 3.88934 R4 3.89592 -0.00065 0.00277 -0.01154 -0.00877 3.88715 R5 4.56137 -0.00104 -0.05045 0.05855 0.00810 4.56947 R6 4.56139 -0.00105 -0.05040 0.05833 0.00794 4.56933 R7 2.21566 0.00103 -0.00025 0.00186 0.00161 2.21727 R8 2.21480 0.00088 -0.00027 0.00166 0.00138 2.21618 R9 2.21569 0.00103 -0.00025 0.00186 0.00161 2.21730 R10 2.21692 0.00118 -0.00025 0.00210 0.00185 2.21878 R11 4.11606 -0.01397 -0.10087 -0.01572 -0.11659 3.99947 R12 4.11808 -0.01386 -0.10078 -0.01492 -0.11570 4.00238 R13 4.11813 -0.01386 -0.10079 -0.01490 -0.11569 4.00244 R14 4.11814 -0.01385 -0.10077 -0.01490 -0.11567 4.00247 R15 4.11607 -0.01397 -0.10088 -0.01573 -0.11661 3.99946 R16 4.11808 -0.01386 -0.10079 -0.01494 -0.11573 4.00235 A1 1.56254 -0.00008 0.00049 -0.00325 -0.00277 1.55978 A2 1.57888 0.00008 -0.00048 0.00317 0.00269 1.58157 A3 1.57117 0.00004 -0.00010 0.00046 0.00036 1.57153 A4 1.57143 -0.00003 0.00012 -0.00029 -0.00016 1.57127 A5 1.56276 -0.00008 0.00047 -0.00318 -0.00271 1.56005 A6 1.59541 0.00034 0.00153 0.00105 0.00259 1.59800 A7 1.59548 0.00030 0.00167 0.00056 0.00224 1.59772 A8 1.57900 0.00008 -0.00048 0.00326 0.00278 1.58178 A9 1.57070 0.00004 -0.00012 0.00048 0.00037 1.57106 A10 1.57069 -0.00003 0.00011 -0.00031 -0.00019 1.57050 A11 1.54608 -0.00029 -0.00165 -0.00055 -0.00221 1.54387 A12 1.54622 -0.00035 -0.00155 -0.00107 -0.00262 1.54360 A13 2.10029 -0.00079 -0.00008 -0.00607 -0.00616 2.09413 A14 2.04856 -0.00057 0.00078 -0.00499 -0.00421 2.04434 A15 2.04779 -0.00056 0.00082 -0.00496 -0.00415 2.04365 A16 1.73509 0.00083 -0.00077 0.00679 0.00601 1.74110 A17 1.73500 0.00083 -0.00075 0.00679 0.00602 1.74103 A18 1.72910 0.00078 -0.00038 0.00682 0.00644 1.73554 A19 2.04762 -0.00056 0.00080 -0.00495 -0.00416 2.04346 A20 2.10031 -0.00079 -0.00008 -0.00609 -0.00618 2.09413 A21 2.04871 -0.00056 0.00080 -0.00499 -0.00419 2.04452 A22 1.73495 0.00083 -0.00073 0.00682 0.00607 1.74102 A23 1.72908 0.00078 -0.00036 0.00681 0.00645 1.73553 A24 1.73516 0.00083 -0.00080 0.00678 0.00598 1.74113 A25 3.14215 -0.00004 0.00059 -0.00295 -0.00235 3.13980 A26 3.14176 -0.00002 0.00032 -0.00162 -0.00130 3.14046 A27 3.14224 -0.00005 0.00098 -0.00402 -0.00305 3.13920 A28 3.14178 -0.00003 0.00045 -0.00204 -0.00159 3.14019 A29 3.12316 0.00007 0.00014 0.00246 0.00260 3.12576 A30 3.14182 0.00000 0.00001 -0.00006 -0.00005 3.14177 A31 3.15998 -0.00007 -0.00015 -0.00246 -0.00261 3.15737 A32 3.14145 0.00000 -0.00003 0.00006 0.00003 3.14148 D1 -1.56588 0.00008 -0.00047 0.00327 0.00280 -1.56308 D2 0.54758 0.00001 -0.00091 0.00269 0.00178 0.54936 D3 2.60473 0.00015 -0.00007 0.00380 0.00372 2.60846 D4 -0.00333 0.00000 0.00002 0.00002 0.00004 -0.00329 D5 2.11013 -0.00007 -0.00043 -0.00056 -0.00098 2.10915 D6 -2.11590 0.00007 0.00041 0.00056 0.00097 -2.11493 D7 1.55942 -0.00008 0.00049 -0.00315 -0.00266 1.55676 D8 -2.61030 -0.00015 0.00004 -0.00373 -0.00368 -2.61398 D9 -0.55315 -0.00001 0.00088 -0.00261 -0.00173 -0.55488 D10 3.13843 0.00000 0.00001 0.00010 0.00012 3.13854 D11 -1.03129 -0.00007 -0.00043 -0.00048 -0.00091 -1.03220 D12 1.02586 0.00007 0.00040 0.00064 0.00104 1.02690 D13 2.12470 0.00005 0.00029 -0.00029 -0.00001 2.12469 D14 0.00204 0.00000 -0.00002 -0.00002 -0.00003 0.00201 D15 -2.12280 -0.00005 -0.00026 0.00038 0.00013 -2.12267 D16 -2.03396 0.00011 0.00056 -0.00066 -0.00011 -2.03407 D17 2.12657 0.00005 0.00026 -0.00038 -0.00013 2.12644 D18 0.00172 0.00000 0.00001 0.00001 0.00003 0.00175 D19 0.00176 0.00000 -0.00002 0.00002 0.00001 0.00177 D20 -2.12089 -0.00006 -0.00032 0.00030 -0.00002 -2.12091 D21 2.03745 -0.00011 -0.00056 0.00069 0.00014 2.03759 D22 -2.60295 -0.00015 0.00006 -0.00380 -0.00373 -2.60668 D23 1.56790 -0.00009 0.00045 -0.00330 -0.00285 1.56506 D24 -0.54583 -0.00001 0.00093 -0.00269 -0.00176 -0.54760 D25 2.11768 -0.00007 -0.00043 -0.00054 -0.00096 2.11672 D26 0.00535 0.00000 -0.00004 -0.00004 -0.00007 0.00527 D27 -2.10839 0.00007 0.00044 0.00057 0.00101 -2.10738 D28 0.55493 0.00002 -0.00090 0.00265 0.00176 0.55669 D29 -1.55741 0.00008 -0.00051 0.00315 0.00264 -1.55477 D30 2.61204 0.00015 -0.00003 0.00376 0.00372 2.61577 D31 -1.02408 -0.00007 -0.00042 -0.00062 -0.00103 -1.02511 D32 -3.13641 0.00000 -0.00003 -0.00012 -0.00015 -3.13656 D33 1.03304 0.00007 0.00045 0.00049 0.00093 1.03397 Item Value Threshold Converged? Maximum Force 0.013974 0.000450 NO RMS Force 0.003806 0.000300 NO Maximum Displacement 0.100996 0.001800 NO RMS Displacement 0.031137 0.001200 NO Predicted change in Energy=-5.906040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000286 0.059644 -0.001146 2 6 0 0.000479 0.066790 -2.059295 3 6 0 0.000605 2.117989 -0.016682 4 6 0 0.000943 0.097294 2.056658 5 6 0 0.000539 -1.997292 0.013882 6 8 0 -0.000547 3.290705 -0.025688 7 8 0 -0.001805 0.132797 3.229462 8 8 0 -0.000959 -3.171387 0.022359 9 8 0 -0.001824 0.084961 -3.232482 10 15 0 -2.416889 -0.005755 0.000174 11 15 0 2.417385 -0.005811 -0.000001 12 17 0 -3.523818 1.798110 -0.007032 13 17 0 -3.356837 -1.010144 -1.610258 14 17 0 -3.354174 -0.995422 1.621280 15 17 0 3.354336 -0.998487 1.619477 16 17 0 3.524353 1.798033 -0.003653 17 17 0 3.357597 -1.007290 -1.612072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.058161 0.000000 3 C 2.058403 2.894769 0.000000 4 C 2.058148 4.116066 2.895159 0.000000 5 C 2.056991 2.925491 4.115395 2.925787 0.000000 6 O 3.231154 3.811717 1.172752 3.812354 5.288146 7 O 3.231437 5.289169 3.805055 1.173344 3.857102 8 O 3.231117 3.849555 5.289520 3.850020 1.174126 9 O 3.231435 1.173330 3.804547 5.289155 3.856768 10 P 2.418060 3.176530 3.217895 3.175792 3.132151 11 P 2.417985 3.176066 3.217395 3.174849 3.131666 12 Cl 3.929581 4.430567 3.538923 4.424424 5.179441 13 Cl 3.873495 3.554292 4.857686 5.093856 3.858013 14 Cl 3.872704 5.092016 4.861151 3.555333 3.852476 15 Cl 3.872430 5.090828 4.861785 3.554872 3.850131 16 Cl 3.929510 4.431767 3.538268 4.421743 5.179003 17 Cl 3.873624 3.553012 4.856133 5.093801 3.859232 6 7 8 9 10 6 O 0.000000 7 O 4.535239 0.000000 8 O 6.462271 4.604687 0.000000 9 O 4.534349 6.462121 4.604106 0.000000 10 P 4.087301 4.034864 3.982265 4.036190 0.000000 11 P 4.088286 4.037464 3.983686 4.038533 4.834274 12 Cl 3.826438 5.064853 6.091576 5.073740 2.116429 13 Cl 5.680919 5.998786 4.312578 3.884196 2.117968 14 Cl 5.685965 3.885551 4.305278 5.997039 2.118001 15 Cl 5.688496 3.890442 4.304682 5.998265 6.075747 16 Cl 3.827986 5.065554 6.092917 5.078768 6.209028 17 Cl 5.680362 6.002152 4.316779 3.886445 6.078413 11 12 13 14 15 11 P 0.000000 12 Cl 6.209032 0.000000 13 Cl 6.078096 3.237978 0.000000 14 Cl 6.076082 3.237901 3.231572 0.000000 15 Cl 2.118016 7.601019 7.447897 6.708511 0.000000 16 Cl 2.116423 7.048172 7.603803 7.599864 3.237897 17 Cl 2.117954 7.602650 6.714435 7.450005 3.231562 16 17 16 Cl 0.000000 17 Cl 3.238002 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 -0.000205 0.061049 0.000678 2 6 0 -0.000442 0.084357 2.058707 3 6 0 -0.000506 2.119453 0.000050 4 6 0 -0.000818 0.082539 -2.057358 5 6 0 -0.000475 -1.995942 0.001804 6 8 0 0.000656 3.292204 -0.000154 7 8 0 0.001955 0.108830 -3.230404 8 8 0 0.001012 -3.170067 0.002547 9 8 0 0.001838 0.111741 3.231715 10 15 0 2.416970 -0.004379 -0.000077 11 15 0 -2.417304 -0.004392 -0.000004 12 17 0 3.523914 1.799477 -0.007013 13 17 0 3.356875 -0.996099 1.618212 14 17 0 3.354280 -1.006754 -1.613341 15 17 0 -3.354231 -1.009746 -1.611656 16 17 0 -3.524257 1.799435 -0.010541 17 17 0 -3.357559 -0.993172 1.619862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3150194 0.1401327 0.1400286 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4580453886 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3340 LenP2D= 12675. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -623.694082301 A.U. after 19 cycles Convg = 0.4235D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3340 LenP2D= 12675. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000483282 0.000198422 -0.000006961 2 6 -0.000272082 -0.000166045 0.002098273 3 6 -0.000163270 -0.001964423 0.000018775 4 6 -0.000313148 -0.000196994 -0.002097840 5 6 -0.000182739 0.002166482 -0.000012010 6 8 0.000067475 0.001759615 -0.000015853 7 8 0.000143059 0.000192946 0.001847600 8 8 0.000078595 -0.001926897 0.000011142 9 8 0.000118195 0.000165146 -0.001847941 10 15 -0.001854525 -0.000272577 0.000009566 11 15 0.001889286 -0.000274042 0.000005657 12 17 0.000430990 0.000918363 -0.000005849 13 17 0.000473630 -0.000383538 -0.000731291 14 17 0.000473054 -0.000376808 0.000731474 15 17 -0.000472583 -0.000376586 0.000733631 16 17 -0.000427704 0.000919051 -0.000004073 17 17 -0.000471516 -0.000382114 -0.000734301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166482 RMS 0.000934197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001926825 RMS 0.000710880 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.99D-03 DEPred=-5.91D-03 R= 8.45D-01 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 8.4853D-01 8.5745D-01 Trust test= 8.45D-01 RLast= 2.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03013 0.03128 0.03441 Eigenvalues --- 0.03542 0.04691 0.04691 0.04699 0.04699 Eigenvalues --- 0.04699 0.04700 0.04705 0.04705 0.06419 Eigenvalues --- 0.06426 0.10126 0.10866 0.11047 0.13061 Eigenvalues --- 0.15454 0.15463 0.15473 0.15689 0.17023 Eigenvalues --- 0.17024 0.17025 0.17054 0.17070 0.17801 Eigenvalues --- 0.19319 0.24942 0.24947 0.24982 0.24983 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25819 1.19514 1.19867 1.19958 1.20214 RFO step: Lambda=-1.17794408D-04 EMin= 2.29999994D-03 Quartic linear search produced a step of -0.02201. Iteration 1 RMS(Cart)= 0.00521210 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88936 -0.00025 0.00017 -0.00161 -0.00144 3.88792 R2 3.88982 -0.00020 0.00015 -0.00130 -0.00115 3.88867 R3 3.88934 -0.00025 0.00017 -0.00161 -0.00144 3.88790 R4 3.88715 -0.00024 0.00019 -0.00156 -0.00137 3.88578 R5 4.56947 0.00048 -0.00018 0.00308 0.00290 4.57237 R6 4.56933 0.00052 -0.00017 0.00343 0.00325 4.57258 R7 2.21727 0.00185 -0.00004 0.00151 0.00148 2.21875 R8 2.21618 0.00176 -0.00003 0.00144 0.00140 2.21758 R9 2.21730 0.00185 -0.00004 0.00152 0.00148 2.21878 R10 2.21878 0.00193 -0.00004 0.00159 0.00154 2.22032 R11 3.99947 0.00056 0.00257 -0.00068 0.00188 4.00135 R12 4.00238 0.00053 0.00255 -0.00083 0.00171 4.00409 R13 4.00244 0.00053 0.00255 -0.00084 0.00171 4.00415 R14 4.00247 0.00053 0.00255 -0.00083 0.00172 4.00419 R15 3.99946 0.00056 0.00257 -0.00067 0.00189 4.00136 R16 4.00235 0.00053 0.00255 -0.00082 0.00173 4.00408 A1 1.55978 -0.00004 0.00006 -0.00061 -0.00055 1.55923 A2 1.58157 0.00004 -0.00006 0.00060 0.00054 1.58212 A3 1.57153 -0.00016 -0.00001 -0.00062 -0.00063 1.57090 A4 1.57127 0.00017 0.00000 0.00066 0.00066 1.57193 A5 1.56005 -0.00004 0.00006 -0.00061 -0.00055 1.55950 A6 1.59800 0.00001 -0.00006 0.00003 -0.00002 1.59798 A7 1.59772 0.00023 -0.00005 0.00089 0.00084 1.59855 A8 1.58178 0.00004 -0.00006 0.00061 0.00055 1.58234 A9 1.57106 -0.00017 -0.00001 -0.00063 -0.00064 1.57043 A10 1.57050 0.00017 0.00000 0.00068 0.00068 1.57118 A11 1.54387 -0.00023 0.00005 -0.00090 -0.00085 1.54302 A12 1.54360 -0.00001 0.00006 -0.00002 0.00003 1.54363 A13 2.09413 -0.00134 0.00014 -0.00566 -0.00554 2.08860 A14 2.04434 -0.00120 0.00009 -0.00454 -0.00445 2.03989 A15 2.04365 -0.00119 0.00009 -0.00448 -0.00440 2.03925 A16 1.74110 0.00162 -0.00013 0.00605 0.00591 1.74701 A17 1.74103 0.00161 -0.00013 0.00608 0.00594 1.74697 A18 1.73554 0.00149 -0.00014 0.00648 0.00634 1.74187 A19 2.04346 -0.00120 0.00009 -0.00449 -0.00441 2.03905 A20 2.09413 -0.00134 0.00014 -0.00565 -0.00552 2.08861 A21 2.04452 -0.00120 0.00009 -0.00452 -0.00444 2.04008 A22 1.74102 0.00161 -0.00013 0.00605 0.00591 1.74693 A23 1.73553 0.00149 -0.00014 0.00650 0.00636 1.74189 A24 1.74113 0.00161 -0.00013 0.00603 0.00589 1.74703 A25 3.13980 0.00028 0.00005 0.00566 0.00571 3.14551 A26 3.14046 0.00015 0.00003 0.00315 0.00318 3.14363 A27 3.13920 0.00033 0.00007 0.00683 0.00689 3.14609 A28 3.14019 0.00018 0.00003 0.00370 0.00374 3.14393 A29 3.12576 -0.00023 -0.00006 -0.00464 -0.00470 3.12107 A30 3.14177 0.00000 0.00000 0.00007 0.00008 3.14184 A31 3.15737 0.00023 0.00006 0.00464 0.00469 3.16206 A32 3.14148 0.00000 0.00000 -0.00010 -0.00010 3.14138 D1 -1.56308 0.00004 -0.00006 0.00071 0.00065 -1.56244 D2 0.54936 0.00001 -0.00004 -0.00007 -0.00011 0.54925 D3 2.60846 0.00007 -0.00008 0.00138 0.00130 2.60975 D4 -0.00329 0.00000 0.00000 0.00008 0.00008 -0.00321 D5 2.10915 -0.00003 0.00002 -0.00070 -0.00067 2.10848 D6 -2.11493 0.00003 -0.00002 0.00075 0.00073 -2.11420 D7 1.55676 -0.00004 0.00006 -0.00054 -0.00048 1.55628 D8 -2.61398 -0.00007 0.00008 -0.00132 -0.00124 -2.61522 D9 -0.55488 -0.00001 0.00004 0.00013 0.00017 -0.55471 D10 3.13854 0.00000 0.00000 0.00009 0.00009 3.13863 D11 -1.03220 -0.00003 0.00002 -0.00069 -0.00067 -1.03287 D12 1.02690 0.00003 -0.00002 0.00076 0.00074 1.02764 D13 2.12469 -0.00001 0.00000 -0.00069 -0.00069 2.12400 D14 0.00201 0.00000 0.00000 -0.00006 -0.00006 0.00195 D15 -2.12267 0.00002 0.00000 0.00066 0.00066 -2.12201 D16 -2.03407 -0.00003 0.00000 -0.00141 -0.00141 -2.03548 D17 2.12644 -0.00002 0.00000 -0.00078 -0.00078 2.12566 D18 0.00175 0.00000 0.00000 -0.00006 -0.00006 0.00169 D19 0.00177 0.00000 0.00000 -0.00009 -0.00009 0.00168 D20 -2.12091 0.00001 0.00000 0.00053 0.00053 -2.12037 D21 2.03759 0.00003 0.00000 0.00126 0.00125 2.03884 D22 -2.60668 -0.00006 0.00008 -0.00144 -0.00135 -2.60803 D23 1.56506 -0.00003 0.00006 -0.00073 -0.00067 1.56439 D24 -0.54760 0.00000 0.00004 0.00005 0.00009 -0.54751 D25 2.11672 -0.00003 0.00002 -0.00085 -0.00083 2.11590 D26 0.00527 0.00000 0.00000 -0.00014 -0.00014 0.00513 D27 -2.10738 0.00003 -0.00002 0.00064 0.00061 -2.10677 D28 0.55669 0.00000 -0.00004 -0.00026 -0.00030 0.55639 D29 -1.55477 0.00003 -0.00006 0.00045 0.00039 -1.55438 D30 2.61577 0.00007 -0.00008 0.00123 0.00114 2.61691 D31 -1.02511 -0.00003 0.00002 -0.00085 -0.00083 -1.02594 D32 -3.13656 0.00000 0.00000 -0.00015 -0.00015 -3.13671 D33 1.03397 0.00003 -0.00002 0.00063 0.00061 1.03458 Item Value Threshold Converged? Maximum Force 0.001927 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.014598 0.001800 NO RMS Displacement 0.005219 0.001200 NO Predicted change in Energy=-6.167021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000422 0.058886 -0.001110 2 6 0 -0.001492 0.067195 -2.058492 3 6 0 -0.000968 2.116624 -0.016599 4 6 0 -0.001191 0.097607 2.055912 5 6 0 -0.001094 -1.997327 0.013862 6 8 0 0.001114 3.290082 -0.025654 7 8 0 0.003267 0.138080 3.229334 8 8 0 0.001272 -3.172238 0.022221 9 8 0 0.002111 0.090355 -3.232371 10 15 0 -2.419105 -0.007517 0.000127 11 15 0 2.418370 -0.007623 0.000113 12 17 0 -3.517266 1.802863 -0.007265 13 17 0 -3.350564 -1.013581 -1.615376 14 17 0 -3.348122 -0.998753 1.626207 15 17 0 3.346913 -1.001746 1.624726 16 17 0 3.516628 1.802710 -0.003746 17 17 0 3.350217 -1.010878 -1.616905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057399 0.000000 3 C 2.057797 2.893007 0.000000 4 C 2.057387 4.114516 2.893395 0.000000 5 C 2.056268 2.925218 4.114064 2.925529 0.000000 6 O 3.231290 3.810438 1.173495 3.811144 5.287558 7 O 3.231417 5.288303 3.801412 1.174128 3.859954 8 O 3.231209 3.850104 5.289006 3.850687 1.174943 9 O 3.231415 1.174113 3.800916 5.288289 3.859592 10 P 2.419595 3.176216 3.218640 3.175470 3.131503 11 P 2.419706 3.177921 3.219612 3.176737 3.132558 12 Cl 3.925517 4.425014 3.530281 4.418980 5.177389 13 Cl 3.870335 3.546930 4.855314 5.092288 3.852418 14 Cl 3.869606 5.090499 4.858789 3.548042 3.846999 15 Cl 3.869487 5.091222 4.860709 3.550253 3.846455 16 Cl 3.925631 4.428450 3.531599 4.418667 5.178317 17 Cl 3.870655 3.548407 4.855171 5.094139 3.855356 6 7 8 9 10 6 O 0.000000 7 O 4.531012 0.000000 8 O 6.462498 4.609098 0.000000 9 O 4.530042 6.461881 4.608350 0.000000 10 P 4.090512 4.039413 3.984241 4.039914 0.000000 11 P 4.088844 4.035074 3.982165 4.036936 4.837475 12 Cl 3.819838 5.063716 6.093654 5.071490 2.117425 13 Cl 5.681768 6.003809 4.310027 3.882497 2.118875 14 Cl 5.686839 3.885127 4.302934 6.001332 2.118904 15 Cl 5.686644 3.879941 4.297949 5.997647 6.072460 16 Cl 3.817276 5.056433 6.091676 5.070306 6.205632 17 Cl 5.678629 6.000684 4.309715 3.877145 6.075080 11 12 13 14 15 11 P 0.000000 12 Cl 6.205617 0.000000 13 Cl 6.074731 3.247487 0.000000 14 Cl 6.072803 3.247444 3.241617 0.000000 15 Cl 2.118925 7.592508 7.440067 6.695035 0.000000 16 Cl 2.117426 7.033895 7.595208 7.591425 3.247415 17 Cl 2.118869 7.594103 6.700782 7.442154 3.241645 16 17 16 Cl 0.000000 17 Cl 3.247499 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 0.000283 0.060670 0.000631 2 6 0 0.001456 0.085693 2.057878 3 6 0 0.000875 2.118466 -0.000598 4 6 0 0.000949 0.082678 -2.056638 5 6 0 0.000908 -1.995597 0.002365 6 8 0 -0.001180 3.291959 -0.001077 7 8 0 -0.003566 0.113616 -3.230349 8 8 0 -0.001486 -3.170538 0.003551 9 8 0 -0.002088 0.118390 3.231529 10 15 0 2.418964 -0.005797 -0.000187 11 15 0 -2.418511 -0.005791 0.000069 12 17 0 3.517166 1.804558 -0.007559 13 17 0 3.350482 -0.998724 1.623389 14 17 0 3.347877 -1.010232 -1.618206 15 17 0 -3.347158 -1.013060 -1.616367 16 17 0 -3.516728 1.804539 -0.010724 17 17 0 -3.350300 -0.995855 1.625231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141761 0.1404138 0.1403111 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.6192249085 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3342 LenP2D= 12677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.694147543 A.U. after 13 cycles Convg = 0.9280D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3342 LenP2D= 12677. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000859323 -0.000246934 0.000005996 2 6 0.000488827 0.000195202 0.000578880 3 6 0.000300183 -0.000515011 0.000000921 4 6 0.000527872 0.000187517 -0.000582171 5 6 0.000327054 0.000605725 -0.000008738 6 8 -0.000124288 0.000441464 -0.000002739 7 8 -0.000236195 -0.000007736 0.000506998 8 8 -0.000138790 -0.000532194 0.000004981 9 8 -0.000212868 -0.000015033 -0.000506100 10 15 -0.000672891 -0.000077990 -0.000000443 11 15 0.000611894 -0.000080891 0.000005767 12 17 0.000048999 0.000122167 0.000000176 13 17 0.000057894 -0.000050817 -0.000039105 14 17 0.000058033 -0.000048417 0.000038508 15 17 -0.000060349 -0.000048221 0.000032800 16 17 -0.000054331 0.000121740 -0.000001026 17 17 -0.000061721 -0.000050575 -0.000034707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859323 RMS 0.000310764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000531935 RMS 0.000196117 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.52D-05 DEPred=-6.17D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.4270D+00 7.2483D-02 Trust test= 1.06D+00 RLast= 2.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03057 0.03173 0.03483 Eigenvalues --- 0.03581 0.04625 0.04691 0.04692 0.04699 Eigenvalues --- 0.04699 0.04705 0.04705 0.05459 0.06300 Eigenvalues --- 0.06419 0.10126 0.10177 0.11049 0.13053 Eigenvalues --- 0.15454 0.15463 0.15473 0.15553 0.17023 Eigenvalues --- 0.17024 0.17024 0.17046 0.17070 0.17921 Eigenvalues --- 0.19328 0.21549 0.24941 0.24981 0.24981 Eigenvalues --- 0.24983 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28062 1.15381 1.19605 1.19867 1.20075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.25085390D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06654 -0.06654 Iteration 1 RMS(Cart)= 0.00347679 RMS(Int)= 0.00001502 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88792 -0.00007 -0.00010 -0.00069 -0.00078 3.88714 R2 3.88867 -0.00007 -0.00008 -0.00065 -0.00072 3.88795 R3 3.88790 -0.00007 -0.00010 -0.00069 -0.00078 3.88712 R4 3.88578 -0.00007 -0.00009 -0.00069 -0.00078 3.88500 R5 4.57237 0.00051 0.00019 0.00494 0.00513 4.57750 R6 4.57258 0.00044 0.00022 0.00430 0.00451 4.57709 R7 2.21875 0.00051 0.00010 0.00068 0.00078 2.21953 R8 2.21758 0.00044 0.00009 0.00061 0.00070 2.21829 R9 2.21878 0.00051 0.00010 0.00068 0.00078 2.21956 R10 2.22032 0.00053 0.00010 0.00071 0.00082 2.22114 R11 4.00135 0.00008 0.00013 0.00011 0.00024 4.00159 R12 4.00409 0.00003 0.00011 -0.00023 -0.00012 4.00398 R13 4.00415 0.00003 0.00011 -0.00024 -0.00013 4.00402 R14 4.00419 0.00002 0.00011 -0.00027 -0.00016 4.00403 R15 4.00136 0.00008 0.00013 0.00010 0.00022 4.00158 R16 4.00408 0.00002 0.00011 -0.00026 -0.00014 4.00394 A1 1.55923 -0.00008 -0.00004 -0.00144 -0.00147 1.55776 A2 1.58212 0.00008 0.00004 0.00140 0.00144 1.58355 A3 1.57090 0.00030 -0.00004 0.00121 0.00117 1.57207 A4 1.57193 -0.00030 0.00004 -0.00113 -0.00109 1.57084 A5 1.55950 -0.00008 -0.00004 -0.00140 -0.00144 1.55806 A6 1.59798 0.00026 0.00000 0.00124 0.00124 1.59922 A7 1.59855 -0.00014 0.00006 -0.00035 -0.00030 1.59826 A8 1.58234 0.00008 0.00004 0.00144 0.00148 1.58382 A9 1.57043 0.00031 -0.00004 0.00124 0.00119 1.57162 A10 1.57118 -0.00030 0.00005 -0.00114 -0.00109 1.57009 A11 1.54302 0.00015 -0.00006 0.00038 0.00033 1.54335 A12 1.54363 -0.00027 0.00000 -0.00127 -0.00127 1.54236 A13 2.08860 -0.00019 -0.00037 -0.00154 -0.00191 2.08669 A14 2.03989 -0.00011 -0.00030 -0.00122 -0.00151 2.03837 A15 2.03925 -0.00011 -0.00029 -0.00121 -0.00150 2.03775 A16 1.74701 0.00019 0.00039 0.00182 0.00221 1.74923 A17 1.74697 0.00019 0.00040 0.00181 0.00220 1.74917 A18 1.74187 0.00013 0.00042 0.00135 0.00177 1.74364 A19 2.03905 -0.00011 -0.00029 -0.00119 -0.00148 2.03757 A20 2.08861 -0.00020 -0.00037 -0.00157 -0.00194 2.08667 A21 2.04008 -0.00011 -0.00030 -0.00124 -0.00153 2.03855 A22 1.74693 0.00019 0.00039 0.00185 0.00224 1.74917 A23 1.74189 0.00013 0.00042 0.00133 0.00175 1.74364 A24 1.74703 0.00020 0.00039 0.00184 0.00223 1.74926 A25 3.14551 -0.00048 0.00038 -0.00990 -0.00952 3.13599 A26 3.14363 -0.00028 0.00021 -0.00578 -0.00557 3.13806 A27 3.14609 -0.00053 0.00046 -0.01090 -0.01044 3.13564 A28 3.14393 -0.00031 0.00025 -0.00646 -0.00621 3.13772 A29 3.12107 0.00004 -0.00031 0.00009 -0.00022 3.12084 A30 3.14184 0.00000 0.00001 -0.00002 -0.00001 3.14183 A31 3.16206 -0.00004 0.00031 -0.00010 0.00022 3.16228 A32 3.14138 0.00000 -0.00001 0.00002 0.00002 3.14139 D1 -1.56244 0.00007 0.00004 0.00147 0.00151 -1.56093 D2 0.54925 0.00007 -0.00001 0.00155 0.00154 0.55079 D3 2.60975 0.00007 0.00009 0.00139 0.00148 2.61123 D4 -0.00321 0.00000 0.00001 0.00006 0.00007 -0.00314 D5 2.10848 0.00000 -0.00004 0.00014 0.00010 2.10858 D6 -2.11420 0.00000 0.00005 -0.00001 0.00004 -2.11416 D7 1.55628 -0.00007 -0.00003 -0.00131 -0.00134 1.55494 D8 -2.61522 -0.00007 -0.00008 -0.00123 -0.00131 -2.61653 D9 -0.55471 -0.00007 0.00001 -0.00138 -0.00137 -0.55609 D10 3.13863 0.00000 0.00001 0.00010 0.00010 3.13873 D11 -1.03287 0.00000 -0.00004 0.00018 0.00014 -1.03273 D12 1.02764 0.00000 0.00005 0.00003 0.00007 1.02771 D13 2.12400 0.00002 -0.00005 0.00019 0.00014 2.12415 D14 0.00195 0.00000 0.00000 -0.00009 -0.00009 0.00186 D15 -2.12201 -0.00002 0.00004 -0.00029 -0.00025 -2.12226 D16 -2.03548 0.00004 -0.00009 0.00042 0.00032 -2.03516 D17 2.12566 0.00002 -0.00005 0.00014 0.00008 2.12574 D18 0.00169 0.00000 0.00000 -0.00007 -0.00007 0.00162 D19 0.00168 0.00000 -0.00001 -0.00004 -0.00004 0.00163 D20 -2.12037 -0.00002 0.00004 -0.00031 -0.00028 -2.12065 D21 2.03884 -0.00004 0.00008 -0.00052 -0.00043 2.03841 D22 -2.60803 -0.00009 -0.00009 -0.00149 -0.00158 -2.60962 D23 1.56439 -0.00009 -0.00004 -0.00161 -0.00166 1.56273 D24 -0.54751 -0.00009 0.00001 -0.00168 -0.00167 -0.54918 D25 2.11590 0.00000 -0.00006 -0.00003 -0.00008 2.11582 D26 0.00513 0.00000 -0.00001 -0.00015 -0.00016 0.00497 D27 -2.10677 0.00000 0.00004 -0.00021 -0.00017 -2.10694 D28 0.55639 0.00009 -0.00002 0.00141 0.00139 0.55778 D29 -1.55438 0.00009 0.00003 0.00129 0.00132 -1.55306 D30 2.61691 0.00009 0.00008 0.00123 0.00130 2.61821 D31 -1.02594 0.00000 -0.00006 -0.00006 -0.00012 -1.02606 D32 -3.13671 0.00000 -0.00001 -0.00018 -0.00019 -3.13690 D33 1.03458 0.00000 0.00004 -0.00025 -0.00021 1.03437 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.014031 0.001800 NO RMS Displacement 0.003478 0.001200 NO Predicted change in Energy=-1.374628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000659 0.058612 -0.001083 2 6 0 0.001862 0.069976 -2.058035 3 6 0 0.001691 2.115967 -0.016542 4 6 0 0.002291 0.100264 2.055468 5 6 0 0.001634 -1.997190 0.013783 6 8 0 -0.001862 3.289794 -0.025573 7 8 0 -0.004158 0.142443 3.229232 8 8 0 -0.002359 -3.172529 0.022102 9 8 0 -0.004427 0.094927 -3.232277 10 15 0 -2.420705 -0.009016 0.000204 11 15 0 2.421807 -0.009096 0.000076 12 17 0 -3.516333 1.803045 -0.007274 13 17 0 -3.348807 -1.016303 -1.616388 14 17 0 -3.346332 -1.001275 1.627504 15 17 0 3.347068 -1.004151 1.625881 16 17 0 3.517461 1.802951 -0.004082 17 17 0 3.350179 -1.013680 -1.618014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.056984 0.000000 3 C 2.057414 2.890289 0.000000 4 C 2.056973 4.113614 2.890724 0.000000 5 C 2.055855 2.926705 4.113269 2.927079 0.000000 6 O 3.231276 3.807643 1.173867 3.808392 5.287131 7 O 3.231406 5.287767 3.798669 1.174540 3.862276 8 O 3.231226 3.852380 5.288639 3.853021 1.175376 9 O 3.231402 1.174524 3.798103 5.287752 3.861851 10 P 2.422309 3.179846 3.222396 3.179144 3.133807 11 P 2.422094 3.177767 3.220734 3.176579 3.132082 12 Cl 3.925853 4.425703 3.531925 4.419850 5.178641 13 Cl 3.870863 3.549935 4.857618 5.095007 3.852928 14 Cl 3.870143 5.093249 4.861002 3.551030 3.847703 15 Cl 3.869745 5.090716 4.860477 3.548494 3.844075 16 Cl 3.925637 4.425083 3.529699 4.415576 5.177106 17 Cl 3.870860 3.546710 4.855077 5.093496 3.852636 6 7 8 9 10 6 O 0.000000 7 O 4.527646 0.000000 8 O 6.462499 4.612453 0.000000 9 O 4.526602 6.461684 4.611644 0.000000 10 P 4.090674 4.035995 3.982046 4.037095 0.000000 11 P 4.093593 4.041747 3.985521 4.042961 4.842512 12 Cl 3.816053 5.056475 6.091405 5.064760 2.117551 13 Cl 5.681127 6.000784 4.304959 3.876958 2.118814 14 Cl 5.686072 3.878627 4.298117 5.998955 2.118837 15 Cl 5.690394 3.887947 4.300306 6.003515 6.074564 16 Cl 3.820576 5.060970 6.094688 5.073685 6.208467 17 Cl 5.682599 6.006996 4.311627 3.884358 6.077095 11 12 13 14 15 11 P 0.000000 12 Cl 6.208495 0.000000 13 Cl 6.076792 3.250544 0.000000 14 Cl 6.074896 3.250479 3.243929 0.000000 15 Cl 2.118840 7.593011 7.439570 6.693401 0.000000 16 Cl 2.117543 7.033795 7.595614 7.591931 3.250482 17 Cl 2.118792 7.594564 6.698986 7.441559 3.243911 16 17 16 Cl 0.000000 17 Cl 3.250564 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 -0.000477 0.060961 0.000645 2 6 0 -0.001688 0.087713 2.057455 3 6 0 -0.001474 2.118374 0.000714 4 6 0 -0.002099 0.087227 -2.056159 5 6 0 -0.001486 -1.994894 0.001160 6 8 0 0.002098 3.292236 0.000962 7 8 0 0.004355 0.120624 -3.230206 8 8 0 0.002487 -3.170263 0.001633 9 8 0 0.004596 0.121448 3.231478 10 15 0 2.420886 -0.006715 -0.000125 11 15 0 -2.421626 -0.006713 -0.000018 12 17 0 3.516544 1.805333 -0.006198 13 17 0 3.348964 -1.001895 1.623962 14 17 0 3.346503 -1.011136 -1.619953 15 17 0 -3.346897 -1.013887 -1.618337 16 17 0 -3.517250 1.805332 -0.009420 17 17 0 -3.350022 -0.999149 1.625539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3139332 0.1403989 0.1402831 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4932155243 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.694146718 A.U. after 13 cycles Convg = 0.9549D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001380122 0.000010623 -0.000001651 2 6 -0.000791635 -0.000014096 -0.000166114 3 6 -0.000510033 0.000177687 -0.000000394 4 6 -0.000816761 -0.000012531 0.000167308 5 6 -0.000543354 -0.000171084 0.000001529 6 8 0.000214349 -0.000172308 0.000000711 7 8 0.000364610 0.000034368 -0.000157182 8 8 0.000232339 0.000167547 -0.000001519 9 8 0.000349717 0.000036065 0.000155704 10 15 0.000235309 -0.000019950 0.000002729 11 15 -0.000136334 -0.000018521 -0.000000022 12 17 -0.000077782 -0.000107352 0.000000284 13 17 -0.000078265 0.000049266 0.000111019 14 17 -0.000079277 0.000048749 -0.000112220 15 17 0.000085468 0.000049069 -0.000105143 16 17 0.000087010 -0.000105146 0.000000470 17 17 0.000084516 0.000047615 0.000104492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380122 RMS 0.000298010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000808532 RMS 0.000218540 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 8.25D-07 DEPred=-1.37D-05 R=-6.00D-02 Trust test=-6.00D-02 RLast= 2.02D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03071 0.03187 0.03508 Eigenvalues --- 0.03596 0.04615 0.04691 0.04692 0.04699 Eigenvalues --- 0.04701 0.04705 0.04707 0.05553 0.06419 Eigenvalues --- 0.08441 0.10008 0.10126 0.11123 0.12906 Eigenvalues --- 0.15423 0.15454 0.15466 0.15473 0.17023 Eigenvalues --- 0.17024 0.17025 0.17032 0.17070 0.17957 Eigenvalues --- 0.19188 0.23601 0.24939 0.24981 0.24981 Eigenvalues --- 0.24982 0.25000 0.25000 0.25000 0.25198 Eigenvalues --- 0.31645 1.12948 1.19601 1.19867 1.20078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.13384536D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47616 0.59138 -0.06754 Iteration 1 RMS(Cart)= 0.00197228 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88714 0.00001 0.00031 -0.00024 0.00007 3.88721 R2 3.88795 0.00001 0.00030 -0.00026 0.00004 3.88799 R3 3.88712 0.00001 0.00031 -0.00024 0.00007 3.88719 R4 3.88500 0.00000 0.00032 -0.00027 0.00005 3.88505 R5 4.57750 0.00000 -0.00249 0.00277 0.00028 4.57778 R6 4.57709 0.00012 -0.00214 0.00284 0.00069 4.57779 R7 2.21953 -0.00016 -0.00031 0.00019 -0.00011 2.21941 R8 2.21829 -0.00017 -0.00027 0.00015 -0.00012 2.21817 R9 2.21956 -0.00016 -0.00031 0.00019 -0.00012 2.21944 R10 2.22114 -0.00017 -0.00032 0.00020 -0.00012 2.22102 R11 4.00159 -0.00005 0.00000 -0.00023 -0.00023 4.00136 R12 4.00398 -0.00007 0.00018 -0.00048 -0.00030 4.00367 R13 4.00402 -0.00007 0.00018 -0.00049 -0.00031 4.00372 R14 4.00403 -0.00007 0.00020 -0.00049 -0.00029 4.00374 R15 4.00158 -0.00004 0.00001 -0.00022 -0.00021 4.00137 R16 4.00394 -0.00007 0.00019 -0.00048 -0.00028 4.00365 A1 1.55776 -0.00002 0.00073 -0.00097 -0.00024 1.55752 A2 1.58355 0.00002 -0.00072 0.00095 0.00024 1.58379 A3 1.57207 -0.00047 -0.00065 -0.00005 -0.00071 1.57136 A4 1.57084 0.00047 0.00061 0.00011 0.00072 1.57156 A5 1.55806 -0.00002 0.00072 -0.00095 -0.00023 1.55782 A6 1.59922 -0.00030 -0.00065 0.00026 -0.00039 1.59883 A7 1.59826 0.00038 0.00021 0.00043 0.00064 1.59890 A8 1.58382 0.00002 -0.00074 0.00098 0.00024 1.58405 A9 1.57162 -0.00047 -0.00067 -0.00004 -0.00071 1.57092 A10 1.57009 0.00048 0.00062 0.00011 0.00073 1.57082 A11 1.54335 -0.00039 -0.00023 -0.00042 -0.00065 1.54269 A12 1.54236 0.00031 0.00067 -0.00026 0.00040 1.54277 A13 2.08669 0.00018 0.00063 0.00005 0.00067 2.08736 A14 2.03837 0.00019 0.00049 0.00008 0.00057 2.03895 A15 2.03775 0.00020 0.00049 0.00009 0.00058 2.03833 A16 1.74923 -0.00024 -0.00076 0.00005 -0.00071 1.74852 A17 1.74917 -0.00025 -0.00075 0.00004 -0.00071 1.74846 A18 1.74364 -0.00023 -0.00050 -0.00038 -0.00088 1.74277 A19 2.03757 0.00020 0.00048 0.00011 0.00059 2.03816 A20 2.08667 0.00020 0.00064 0.00005 0.00069 2.08736 A21 2.03855 0.00020 0.00050 0.00007 0.00058 2.03912 A22 1.74917 -0.00026 -0.00077 0.00004 -0.00073 1.74844 A23 1.74364 -0.00023 -0.00049 -0.00039 -0.00087 1.74276 A24 1.74926 -0.00025 -0.00077 0.00005 -0.00073 1.74853 A25 3.13599 0.00078 0.00537 0.00088 0.00626 3.14224 A26 3.13806 0.00047 0.00313 0.00074 0.00387 3.14193 A27 3.13564 0.00081 0.00594 0.00046 0.00640 3.14204 A28 3.13772 0.00051 0.00351 0.00067 0.00417 3.14190 A29 3.12084 -0.00006 -0.00020 0.00000 -0.00020 3.12065 A30 3.14183 0.00000 0.00001 -0.00001 0.00000 3.14183 A31 3.16228 0.00006 0.00020 0.00000 0.00020 3.16248 A32 3.14139 0.00000 -0.00002 0.00002 0.00000 3.14140 D1 -1.56093 0.00004 -0.00075 0.00103 0.00029 -1.56064 D2 0.55079 0.00003 -0.00081 0.00123 0.00041 0.55120 D3 2.61123 0.00004 -0.00069 0.00084 0.00016 2.61139 D4 -0.00314 0.00000 -0.00003 0.00006 0.00003 -0.00311 D5 2.10858 0.00000 -0.00010 0.00025 0.00016 2.10873 D6 -2.11416 0.00000 0.00003 -0.00013 -0.00010 -2.11427 D7 1.55494 -0.00003 0.00067 -0.00090 -0.00023 1.55471 D8 -2.61653 -0.00004 0.00060 -0.00070 -0.00010 -2.61663 D9 -0.55609 -0.00003 0.00073 -0.00109 -0.00036 -0.55645 D10 3.13873 0.00000 -0.00005 0.00008 0.00003 3.13877 D11 -1.03273 0.00000 -0.00012 0.00028 0.00016 -1.03257 D12 1.02771 0.00000 0.00001 -0.00011 -0.00010 1.02761 D13 2.12415 0.00002 -0.00012 0.00029 0.00016 2.12431 D14 0.00186 0.00000 0.00004 -0.00007 -0.00003 0.00184 D15 -2.12226 -0.00002 0.00017 -0.00039 -0.00022 -2.12248 D16 -2.03516 0.00004 -0.00026 0.00062 0.00036 -2.03480 D17 2.12574 0.00002 -0.00010 0.00027 0.00017 2.12591 D18 0.00162 0.00000 0.00003 -0.00005 -0.00002 0.00160 D19 0.00163 0.00000 0.00002 -0.00005 -0.00004 0.00160 D20 -2.12065 -0.00002 0.00018 -0.00041 -0.00023 -2.12088 D21 2.03841 -0.00004 0.00031 -0.00073 -0.00042 2.03799 D22 -2.60962 -0.00001 0.00074 -0.00089 -0.00015 -2.60977 D23 1.56273 -0.00001 0.00082 -0.00110 -0.00027 1.56246 D24 -0.54918 -0.00001 0.00088 -0.00128 -0.00040 -0.54958 D25 2.11582 0.00000 -0.00001 0.00008 0.00007 2.11588 D26 0.00497 0.00000 0.00007 -0.00013 -0.00005 0.00492 D27 -2.10694 0.00000 0.00013 -0.00031 -0.00018 -2.10711 D28 0.55778 0.00000 -0.00075 0.00103 0.00028 0.55806 D29 -1.55306 0.00001 -0.00066 0.00083 0.00016 -1.55290 D30 2.61821 0.00001 -0.00061 0.00064 0.00004 2.61825 D31 -1.02606 0.00000 0.00001 0.00006 0.00006 -1.02600 D32 -3.13690 0.00000 0.00009 -0.00015 -0.00006 -3.13696 D33 1.03437 0.00000 0.00015 -0.00033 -0.00018 1.03419 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.008433 0.001800 NO RMS Displacement 0.001972 0.001200 NO Predicted change in Energy=-9.354527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000056 0.058689 -0.001080 2 6 0 -0.000312 0.070563 -2.058069 3 6 0 -0.000087 2.116066 -0.016519 4 6 0 0.000092 0.100805 2.055501 5 6 0 -0.000167 -1.997139 0.013759 6 8 0 0.000295 3.289834 -0.025538 7 8 0 0.000304 0.143542 3.229202 8 8 0 0.000125 -3.172421 0.022064 9 8 0 -0.000093 0.096094 -3.232254 10 15 0 -2.421558 -0.009244 0.000196 11 15 0 2.421450 -0.009329 0.000087 12 17 0 -3.518564 1.801843 -0.007316 13 17 0 -3.350538 -1.016554 -1.615667 14 17 0 -3.348094 -1.001475 1.626786 15 17 0 3.347629 -1.004297 1.625223 16 17 0 3.518515 1.801733 -0.004145 17 17 0 3.350729 -1.013972 -1.617249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057023 0.000000 3 C 2.057435 2.889983 0.000000 4 C 2.057012 4.113681 2.890423 0.000000 5 C 2.055881 2.927091 4.113316 2.927470 0.000000 6 O 3.231238 3.807214 1.173803 3.807969 5.287119 7 O 3.231396 5.287775 3.798099 1.174479 3.862848 8 O 3.231193 3.852778 5.288627 3.853424 1.175312 9 O 3.231391 1.174463 3.797530 5.287758 3.862412 10 P 2.422456 3.178876 3.221915 3.178172 3.132897 11 P 2.422461 3.179201 3.222021 3.178023 3.133019 12 Cl 3.926644 4.425044 3.532492 4.419241 5.178014 13 Cl 3.871534 3.549867 4.857581 5.094379 3.852475 14 Cl 3.870821 5.092648 4.860932 3.550939 3.847313 15 Cl 3.870632 5.092217 4.862015 3.551393 3.845815 16 Cl 3.926647 4.426929 3.532637 4.417533 5.178115 17 Cl 3.871739 3.549651 4.856691 5.094958 3.854259 6 7 8 9 10 6 O 0.000000 7 O 4.526863 0.000000 8 O 6.462430 4.613171 0.000000 9 O 4.525815 6.461631 4.612351 0.000000 10 P 4.092669 4.039213 3.983807 4.040214 0.000000 11 P 4.092324 4.038874 3.983522 4.040174 4.843008 12 Cl 3.820578 5.060380 6.093057 5.068476 2.117431 13 Cl 5.683446 6.003893 4.307769 3.882888 2.118653 14 Cl 5.688340 3.884659 4.301012 6.002003 2.118675 15 Cl 5.689395 3.885211 4.298449 6.001099 6.075719 16 Cl 3.820049 5.057859 6.092780 5.070552 6.210002 17 Cl 5.681699 6.004438 4.309617 3.881816 6.078233 11 12 13 14 15 11 P 0.000000 12 Cl 6.210005 0.000000 13 Cl 6.077911 3.249367 0.000000 14 Cl 6.076030 3.249298 3.242489 0.000000 15 Cl 2.118688 7.595013 7.441033 6.695724 0.000000 16 Cl 2.117431 7.037080 7.597607 7.593960 3.249285 17 Cl 2.118642 7.596571 6.701268 7.442993 3.242488 16 17 16 Cl 0.000000 17 Cl 3.249378 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000025 0.061181 0.000667 2 6 0 0.000290 0.087570 2.057521 3 6 0 0.000088 2.118615 0.001589 4 6 0 -0.000130 0.088784 -2.056160 5 6 0 0.000105 -1.994700 0.000336 6 8 0 -0.000276 3.292418 0.002326 7 8 0 -0.000346 0.123238 -3.230133 8 8 0 -0.000205 -3.170012 0.000324 9 8 0 0.000075 0.121386 3.231498 10 15 0 2.421526 -0.006795 -0.000138 11 15 0 -2.421481 -0.006806 -0.000010 12 17 0 3.518560 1.804282 -0.005410 13 17 0 3.350498 -1.002692 1.622789 14 17 0 3.348041 -1.010494 -1.619689 15 17 0 -3.347682 -1.013203 -1.618082 16 17 0 -3.518519 1.804257 -0.008553 17 17 0 -3.350770 -0.999998 1.624378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140427 0.1403352 0.1402159 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4250261294 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.694155758 A.U. after 12 cycles Convg = 0.9212D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000074881 0.000032419 -0.000002152 2 6 0.000037013 -0.000031736 -0.000044294 3 6 0.000042784 0.000050981 0.000000935 4 6 0.000021833 -0.000031702 0.000045560 5 6 0.000041474 -0.000053875 0.000001153 6 8 -0.000019334 -0.000051215 -0.000000227 7 8 -0.000008119 0.000035713 -0.000047015 8 8 -0.000018116 0.000054834 -0.000000837 9 8 -0.000017032 0.000035961 0.000045463 10 15 0.000101559 -0.000028659 0.000002265 11 15 -0.000106053 -0.000028633 0.000000922 12 17 -0.000027999 -0.000010934 -0.000000229 13 17 -0.000021481 0.000009374 0.000013532 14 17 -0.000022261 0.000009537 -0.000014260 15 17 0.000021824 0.000010302 -0.000014208 16 17 0.000027828 -0.000011356 -0.000000299 17 17 0.000020961 0.000008989 0.000013690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106053 RMS 0.000035749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063496 RMS 0.000028939 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.04D-06 DEPred=-9.35D-06 R= 9.66D-01 SS= 1.41D+00 RLast= 1.11D-02 DXNew= 7.1352D-01 3.3450D-02 Trust test= 9.66D-01 RLast= 1.11D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03065 0.03181 0.03490 Eigenvalues --- 0.03591 0.04463 0.04691 0.04693 0.04699 Eigenvalues --- 0.04701 0.04705 0.04709 0.05852 0.06419 Eigenvalues --- 0.09824 0.10125 0.10155 0.11157 0.13035 Eigenvalues --- 0.15454 0.15462 0.15473 0.15506 0.17023 Eigenvalues --- 0.17024 0.17025 0.17031 0.17070 0.17940 Eigenvalues --- 0.19154 0.24731 0.24938 0.24980 0.24981 Eigenvalues --- 0.24982 0.25000 0.25000 0.25000 0.25438 Eigenvalues --- 0.32822 1.15130 1.19603 1.19867 1.20080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.55441714D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93213 0.03121 0.01525 0.02142 Iteration 1 RMS(Cart)= 0.00069931 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88721 0.00000 0.00005 -0.00006 -0.00001 3.88720 R2 3.88799 0.00000 0.00005 -0.00005 0.00000 3.88799 R3 3.88719 0.00000 0.00005 -0.00007 -0.00001 3.88718 R4 3.88505 0.00000 0.00005 -0.00006 -0.00001 3.88504 R5 4.57778 -0.00003 -0.00027 0.00003 -0.00024 4.57754 R6 4.57779 -0.00003 -0.00028 0.00003 -0.00025 4.57753 R7 2.21941 -0.00004 -0.00005 0.00002 -0.00004 2.21938 R8 2.21817 -0.00005 -0.00005 0.00001 -0.00004 2.21812 R9 2.21944 -0.00005 -0.00005 0.00001 -0.00004 2.21941 R10 2.22102 -0.00005 -0.00005 0.00001 -0.00005 2.22097 R11 4.00136 0.00001 -0.00003 0.00012 0.00009 4.00145 R12 4.00367 -0.00001 -0.00001 0.00004 0.00003 4.00370 R13 4.00372 -0.00001 -0.00001 0.00004 0.00003 4.00374 R14 4.00374 -0.00001 -0.00001 0.00004 0.00002 4.00376 R15 4.00137 0.00000 -0.00003 0.00012 0.00009 4.00145 R16 4.00365 -0.00001 -0.00001 0.00004 0.00003 4.00368 A1 1.55752 -0.00001 0.00008 -0.00026 -0.00018 1.55734 A2 1.58379 0.00001 -0.00008 0.00026 0.00018 1.58397 A3 1.57136 0.00002 0.00002 0.00000 0.00002 1.57138 A4 1.57156 -0.00002 -0.00002 0.00001 -0.00001 1.57155 A5 1.55782 -0.00001 0.00008 -0.00027 -0.00019 1.55764 A6 1.59883 0.00006 -0.00002 0.00027 0.00025 1.59908 A7 1.59890 0.00001 -0.00005 0.00020 0.00015 1.59904 A8 1.58405 0.00001 -0.00008 0.00026 0.00018 1.58424 A9 1.57092 0.00002 0.00002 0.00000 0.00002 1.57093 A10 1.57082 -0.00002 -0.00002 0.00003 0.00000 1.57082 A11 1.54269 -0.00001 0.00005 -0.00020 -0.00014 1.54255 A12 1.54277 -0.00006 0.00002 -0.00027 -0.00025 1.54252 A13 2.08736 0.00004 0.00014 0.00004 0.00018 2.08754 A14 2.03895 0.00004 0.00011 0.00005 0.00016 2.03910 A15 2.03833 0.00004 0.00011 0.00007 0.00018 2.03850 A16 1.74852 -0.00006 -0.00016 -0.00007 -0.00023 1.74829 A17 1.74846 -0.00006 -0.00016 -0.00007 -0.00023 1.74823 A18 1.74277 -0.00004 -0.00014 -0.00005 -0.00019 1.74258 A19 2.03816 0.00004 0.00011 0.00006 0.00017 2.03833 A20 2.08736 0.00004 0.00014 0.00004 0.00018 2.08754 A21 2.03912 0.00004 0.00011 0.00004 0.00016 2.03928 A22 1.74844 -0.00006 -0.00016 -0.00007 -0.00023 1.74821 A23 1.74276 -0.00004 -0.00014 -0.00004 -0.00018 1.74258 A24 1.74853 -0.00006 -0.00016 -0.00007 -0.00023 1.74830 A25 3.14224 -0.00004 -0.00020 -0.00003 -0.00022 3.14202 A26 3.14193 -0.00004 -0.00013 -0.00042 -0.00055 3.14138 A27 3.14204 -0.00002 -0.00020 0.00040 0.00020 3.14224 A28 3.14190 -0.00004 -0.00014 -0.00033 -0.00047 3.14143 A29 3.12065 -0.00006 0.00012 -0.00144 -0.00132 3.11933 A30 3.14183 0.00000 0.00000 0.00002 0.00002 3.14185 A31 3.16248 0.00006 -0.00012 0.00144 0.00132 3.16380 A32 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D1 -1.56064 0.00001 -0.00009 0.00033 0.00024 -1.56041 D2 0.55120 0.00001 -0.00008 0.00030 0.00022 0.55142 D3 2.61139 0.00002 -0.00009 0.00033 0.00023 2.61162 D4 -0.00311 0.00000 -0.00001 0.00006 0.00006 -0.00306 D5 2.10873 -0.00001 0.00000 0.00004 0.00004 2.10877 D6 -2.11427 0.00001 -0.00001 0.00006 0.00005 -2.11421 D7 1.55471 -0.00001 0.00008 -0.00020 -0.00013 1.55458 D8 -2.61663 -0.00002 0.00008 -0.00023 -0.00015 -2.61678 D9 -0.55645 -0.00001 0.00007 -0.00020 -0.00013 -0.55658 D10 3.13877 0.00000 -0.00001 0.00006 0.00005 3.13882 D11 -1.03257 -0.00001 0.00000 0.00003 0.00003 -1.03254 D12 1.02761 0.00001 -0.00001 0.00006 0.00005 1.02766 D13 2.12431 0.00001 0.00000 0.00004 0.00004 2.12435 D14 0.00184 0.00000 0.00001 -0.00006 -0.00005 0.00179 D15 -2.12248 -0.00001 0.00001 -0.00013 -0.00012 -2.12259 D16 -2.03480 0.00002 -0.00001 0.00011 0.00010 -2.03470 D17 2.12591 0.00001 0.00000 0.00001 0.00001 2.12593 D18 0.00160 0.00000 0.00001 -0.00006 -0.00006 0.00154 D19 0.00160 0.00000 0.00001 -0.00006 -0.00006 0.00154 D20 -2.12088 -0.00001 0.00001 -0.00016 -0.00014 -2.12102 D21 2.03799 -0.00002 0.00002 -0.00023 -0.00021 2.03778 D22 -2.60977 -0.00002 0.00010 -0.00039 -0.00029 -2.61006 D23 1.56246 -0.00001 0.00009 -0.00038 -0.00029 1.56217 D24 -0.54958 -0.00001 0.00009 -0.00036 -0.00027 -0.54985 D25 2.11588 -0.00001 0.00002 -0.00013 -0.00011 2.11577 D26 0.00492 0.00000 0.00001 -0.00012 -0.00011 0.00481 D27 -2.10711 0.00001 0.00001 -0.00010 -0.00009 -2.10721 D28 0.55806 0.00001 -0.00006 0.00014 0.00007 0.55814 D29 -1.55290 0.00001 -0.00007 0.00014 0.00008 -1.55282 D30 2.61825 0.00002 -0.00007 0.00017 0.00009 2.61834 D31 -1.02600 -0.00001 0.00002 -0.00013 -0.00011 -1.02610 D32 -3.13696 0.00000 0.00001 -0.00012 -0.00010 -3.13706 D33 1.03419 0.00001 0.00001 -0.00010 -0.00009 1.03410 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003527 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-2.172095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000017 0.058728 -0.001071 2 6 0 -0.000217 0.071019 -2.058052 3 6 0 0.000059 2.116103 -0.016465 4 6 0 0.000119 0.101180 2.055498 5 6 0 -0.000026 -1.997096 0.013729 6 8 0 -0.000144 3.289849 -0.025475 7 8 0 0.000540 0.145293 3.229128 8 8 0 -0.000228 -3.172355 0.021995 9 8 0 -0.000249 0.097960 -3.232187 10 15 0 -2.421381 -0.009673 0.000172 11 15 0 2.421340 -0.009770 0.000119 12 17 0 -3.519092 1.801041 -0.007419 13 17 0 -3.350448 -1.017124 -1.615573 14 17 0 -3.348089 -1.001963 1.626644 15 17 0 3.347643 -1.004710 1.625220 16 17 0 3.519126 1.800908 -0.004259 17 17 0 3.350734 -1.014653 -1.617021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057018 0.000000 3 C 2.057433 2.889714 0.000000 4 C 2.057007 4.113661 2.890147 0.000000 5 C 2.055877 2.927350 4.113310 2.927726 0.000000 6 O 3.231214 3.806868 1.173781 3.807632 5.287091 7 O 3.231358 5.287702 3.797100 1.174459 3.863757 8 O 3.231165 3.853059 5.288598 3.853721 1.175288 9 O 3.231354 1.174444 3.796547 5.287686 3.863319 10 P 2.422330 3.178809 3.222200 3.178099 3.132570 11 P 2.422326 3.179078 3.222144 3.177924 3.132517 12 Cl 3.926778 4.424992 3.533238 4.419276 5.177848 13 Cl 3.871623 3.550196 4.857999 5.094474 3.852310 14 Cl 3.870931 5.092792 4.861301 3.551245 3.847247 15 Cl 3.870730 5.092333 4.862194 3.551626 3.845597 16 Cl 3.926776 4.426777 3.533176 4.417588 5.177798 17 Cl 3.871818 3.549939 4.856999 5.095008 3.853847 6 7 8 9 10 6 O 0.000000 7 O 4.525558 0.000000 8 O 6.462378 4.614378 0.000000 9 O 4.524506 6.461488 4.613530 0.000000 10 P 4.092663 4.039292 3.983091 4.040001 0.000000 11 P 4.092887 4.038664 3.983266 4.040235 4.842720 12 Cl 3.820979 5.060094 6.092448 5.067728 2.117477 13 Cl 5.683571 6.004287 4.307043 3.883387 2.118668 14 Cl 5.688400 3.885546 4.300427 6.002176 2.118689 15 Cl 5.689966 3.885631 4.298517 6.001555 6.075567 16 Cl 3.821342 5.057302 6.092609 5.070063 6.210301 17 Cl 5.682442 6.004535 4.309408 3.882751 6.078043 11 12 13 14 15 11 P 0.000000 12 Cl 6.210300 0.000000 13 Cl 6.077726 3.249100 0.000000 14 Cl 6.075882 3.249036 3.242253 0.000000 15 Cl 2.118701 7.595380 7.440921 6.695733 0.000000 16 Cl 2.117477 7.038219 7.597939 7.594378 3.249016 17 Cl 2.118657 7.596938 6.701183 7.442833 3.242257 16 17 16 Cl 0.000000 17 Cl 3.249114 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000001 0.061396 0.000674 2 6 0 0.000259 0.087628 2.057525 3 6 0 -0.000034 2.118829 0.002124 4 6 0 -0.000196 0.089909 -2.056135 5 6 0 -0.000035 -1.994480 -0.000192 6 8 0 0.000193 3.292609 0.003178 7 8 0 -0.000650 0.126067 -3.230038 8 8 0 0.000142 -3.169768 -0.000492 9 8 0 0.000324 0.122527 3.231450 10 15 0 2.421361 -0.007062 -0.000175 11 15 0 -2.421359 -0.007057 0.000018 12 17 0 3.519110 1.803638 -0.004888 13 17 0 3.350454 -1.003559 1.622334 14 17 0 3.348002 -1.010372 -1.619911 15 17 0 -3.347730 -1.012970 -1.618275 16 17 0 -3.519108 1.803632 -0.007844 17 17 0 -3.350728 -1.000938 1.623958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140642 0.1403293 0.1402090 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4232322674 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.694155995 A.U. after 11 cycles Convg = 0.5820D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000000602 -0.000069582 0.000000799 2 6 0.000013916 0.000047796 -0.000016684 3 6 -0.000022848 0.000017865 -0.000000538 4 6 0.000027927 0.000048041 0.000016812 5 6 -0.000020944 -0.000026592 -0.000000905 6 8 0.000011196 -0.000014902 0.000000349 7 8 -0.000014418 -0.000006620 -0.000012484 8 8 0.000009719 0.000018472 0.000000323 9 8 -0.000005652 -0.000006490 0.000011858 10 15 0.000027523 -0.000009776 -0.000000215 11 15 -0.000026881 -0.000009981 0.000002316 12 17 -0.000007708 0.000001524 0.000000105 13 17 0.000000564 0.000001943 0.000003010 14 17 0.000000368 0.000002456 -0.000003277 15 17 0.000000319 0.000002301 -0.000004010 16 17 0.000007182 0.000002180 -0.000000711 17 17 -0.000000867 0.000001365 0.000003252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069582 RMS 0.000017838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032208 RMS 0.000012275 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.38D-07 DEPred=-2.17D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.38D-03 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.02955 0.03071 0.03179 Eigenvalues --- 0.03579 0.03590 0.04691 0.04696 0.04699 Eigenvalues --- 0.04700 0.04705 0.05004 0.06419 0.07907 Eigenvalues --- 0.09534 0.09875 0.10125 0.11152 0.13096 Eigenvalues --- 0.15454 0.15463 0.15474 0.15556 0.16939 Eigenvalues --- 0.17023 0.17024 0.17025 0.17070 0.17933 Eigenvalues --- 0.18408 0.23651 0.24937 0.24980 0.24981 Eigenvalues --- 0.24998 0.25000 0.25000 0.25098 0.26889 Eigenvalues --- 0.32733 1.14303 1.19602 1.19867 1.20065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.48105027D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03297 0.02509 -0.02495 -0.04922 0.01613 Iteration 1 RMS(Cart)= 0.00070875 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88720 0.00001 0.00000 0.00001 0.00001 3.88721 R2 3.88799 0.00000 0.00000 0.00001 0.00000 3.88799 R3 3.88718 0.00001 0.00000 0.00001 0.00001 3.88719 R4 3.88504 0.00001 0.00000 0.00004 0.00003 3.88508 R5 4.57754 -0.00002 0.00013 -0.00035 -0.00022 4.57732 R6 4.57753 -0.00002 0.00013 -0.00034 -0.00021 4.57732 R7 2.21938 -0.00001 -0.00001 -0.00001 -0.00001 2.21936 R8 2.21812 -0.00001 -0.00001 -0.00001 -0.00002 2.21810 R9 2.21941 -0.00001 -0.00001 -0.00001 -0.00001 2.21939 R10 2.22097 -0.00002 -0.00001 -0.00002 -0.00002 2.22095 R11 4.00145 0.00001 -0.00003 0.00012 0.00008 4.00154 R12 4.00370 0.00000 -0.00005 0.00004 -0.00001 4.00370 R13 4.00374 0.00000 -0.00005 0.00004 -0.00001 4.00373 R14 4.00376 0.00000 -0.00005 0.00004 -0.00001 4.00375 R15 4.00145 0.00001 -0.00003 0.00012 0.00009 4.00154 R16 4.00368 0.00000 -0.00005 0.00004 -0.00001 4.00368 A1 1.55734 -0.00002 -0.00006 -0.00035 -0.00041 1.55693 A2 1.58397 0.00002 0.00006 0.00035 0.00041 1.58438 A3 1.57138 0.00001 0.00001 0.00003 0.00004 1.57142 A4 1.57155 -0.00001 -0.00001 -0.00002 -0.00002 1.57153 A5 1.55764 -0.00002 -0.00006 -0.00035 -0.00041 1.55723 A6 1.59908 0.00000 0.00003 0.00012 0.00015 1.59922 A7 1.59904 0.00002 0.00002 0.00020 0.00021 1.59926 A8 1.58424 0.00002 0.00006 0.00035 0.00041 1.58465 A9 1.57093 0.00001 0.00001 0.00004 0.00005 1.57098 A10 1.57082 -0.00001 0.00000 0.00000 -0.00001 1.57082 A11 1.54255 -0.00002 -0.00002 -0.00020 -0.00022 1.54233 A12 1.54252 0.00000 -0.00003 -0.00012 -0.00015 1.54237 A13 2.08754 0.00001 0.00007 0.00004 0.00011 2.08765 A14 2.03910 0.00000 0.00006 -0.00002 0.00004 2.03914 A15 2.03850 0.00000 0.00006 -0.00001 0.00005 2.03856 A16 1.74829 -0.00001 -0.00007 -0.00002 -0.00009 1.74820 A17 1.74823 -0.00001 -0.00007 -0.00002 -0.00009 1.74814 A18 1.74258 0.00000 -0.00010 0.00003 -0.00007 1.74251 A19 2.03833 0.00000 0.00006 0.00000 0.00007 2.03839 A20 2.08754 0.00001 0.00007 0.00004 0.00011 2.08765 A21 2.03928 0.00000 0.00006 -0.00003 0.00003 2.03931 A22 1.74821 -0.00001 -0.00007 -0.00002 -0.00009 1.74812 A23 1.74258 0.00000 -0.00010 0.00002 -0.00008 1.74250 A24 1.74830 -0.00001 -0.00007 -0.00002 -0.00009 1.74821 A25 3.14202 -0.00001 -0.00005 -0.00017 -0.00022 3.14180 A26 3.14138 0.00002 -0.00003 0.00043 0.00040 3.14178 A27 3.14224 -0.00003 -0.00008 -0.00038 -0.00045 3.14179 A28 3.14143 0.00002 -0.00004 0.00041 0.00038 3.14180 A29 3.11933 0.00001 0.00001 -0.00044 -0.00042 3.11891 A30 3.14185 0.00000 0.00000 0.00000 0.00000 3.14185 A31 3.16380 -0.00001 -0.00001 0.00044 0.00043 3.16423 A32 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -1.56041 0.00002 0.00006 0.00042 0.00049 -1.55992 D2 0.55142 0.00002 0.00008 0.00041 0.00049 0.55191 D3 2.61162 0.00002 0.00004 0.00042 0.00047 2.61209 D4 -0.00306 0.00000 0.00000 0.00007 0.00008 -0.00298 D5 2.10877 0.00000 0.00002 0.00006 0.00008 2.10885 D6 -2.11421 0.00000 -0.00001 0.00007 0.00006 -2.11415 D7 1.55458 -0.00002 -0.00005 -0.00028 -0.00033 1.55425 D8 -2.61678 -0.00002 -0.00003 -0.00029 -0.00033 -2.61710 D9 -0.55658 -0.00002 -0.00007 -0.00028 -0.00035 -0.55693 D10 3.13882 0.00000 0.00001 0.00007 0.00008 3.13890 D11 -1.03254 0.00000 0.00003 0.00006 0.00009 -1.03245 D12 1.02766 0.00000 -0.00001 0.00008 0.00006 1.02772 D13 2.12435 0.00000 0.00003 0.00001 0.00003 2.12438 D14 0.00179 0.00000 -0.00001 -0.00008 -0.00009 0.00170 D15 -2.12259 0.00000 -0.00004 -0.00011 -0.00015 -2.12274 D16 -2.03470 0.00001 0.00006 0.00005 0.00011 -2.03459 D17 2.12593 0.00000 0.00003 -0.00004 -0.00001 2.12591 D18 0.00154 0.00000 0.00000 -0.00007 -0.00007 0.00147 D19 0.00154 0.00000 0.00000 -0.00007 -0.00007 0.00147 D20 -2.12102 0.00000 -0.00004 -0.00015 -0.00019 -2.12121 D21 2.03778 -0.00001 -0.00007 -0.00018 -0.00025 2.03753 D22 -2.61006 -0.00002 -0.00005 -0.00049 -0.00054 -2.61060 D23 1.56217 -0.00002 -0.00007 -0.00051 -0.00058 1.56159 D24 -0.54985 -0.00002 -0.00009 -0.00048 -0.00057 -0.55042 D25 2.11577 0.00000 0.00001 -0.00014 -0.00013 2.11564 D26 0.00481 0.00000 -0.00001 -0.00016 -0.00017 0.00465 D27 -2.10721 0.00000 -0.00003 -0.00013 -0.00016 -2.10737 D28 0.55814 0.00002 0.00007 0.00021 0.00028 0.55842 D29 -1.55282 0.00002 0.00005 0.00020 0.00025 -1.55257 D30 2.61834 0.00002 0.00003 0.00022 0.00025 2.61860 D31 -1.02610 0.00000 0.00001 -0.00014 -0.00013 -1.02624 D32 -3.13706 0.00000 -0.00001 -0.00016 -0.00017 -3.13723 D33 1.03410 0.00000 -0.00003 -0.00013 -0.00016 1.03394 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003354 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-9.586175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000021 0.058707 -0.001054 2 6 0 -0.000170 0.071903 -2.058037 3 6 0 -0.000014 2.116085 -0.016389 4 6 0 0.000183 0.101945 2.055505 5 6 0 -0.000102 -1.997135 0.013682 6 8 0 0.000214 3.289821 -0.025362 7 8 0 0.000101 0.146880 3.229097 8 8 0 0.000096 -3.172383 0.021915 9 8 0 -0.000440 0.099736 -3.232144 10 15 0 -2.421257 -0.010129 0.000186 11 15 0 2.421214 -0.010225 0.000106 12 17 0 -3.519524 1.800299 -0.007495 13 17 0 -3.350208 -1.017821 -1.615472 14 17 0 -3.347885 -1.002513 1.626642 15 17 0 3.347485 -1.005137 1.625235 16 17 0 3.519544 1.800176 -0.004536 17 17 0 3.350453 -1.015471 -1.616894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057026 0.000000 3 C 2.057435 2.889119 0.000000 4 C 2.057014 4.113652 2.889551 0.000000 5 C 2.055895 2.927958 4.113330 2.928341 0.000000 6 O 3.231205 3.806148 1.173770 3.806910 5.287100 7 O 3.231354 5.287666 3.796176 1.174452 3.864673 8 O 3.231171 3.853776 5.288606 3.854440 1.175276 9 O 3.231351 1.174437 3.795622 5.287650 3.864227 10 P 2.422215 3.178785 3.222340 3.178093 3.132151 11 P 2.422216 3.178962 3.222392 3.177835 3.132214 12 Cl 3.926842 4.424696 3.533660 4.419131 5.177576 13 Cl 3.871565 3.550510 4.858213 5.094612 3.851806 14 Cl 3.870888 5.092978 4.861424 3.551522 3.846890 15 Cl 3.870707 5.092475 4.862377 3.551787 3.845451 16 Cl 3.926839 4.426306 3.533727 4.417427 5.177626 17 Cl 3.871753 3.550164 4.857354 5.095041 3.853396 6 7 8 9 10 6 O 0.000000 7 O 4.524332 0.000000 8 O 6.462376 4.615574 0.000000 9 O 4.523284 6.461413 4.614722 0.000000 10 P 4.093146 4.038997 3.982872 4.039850 0.000000 11 P 4.092944 4.038917 3.982653 4.040290 4.842471 12 Cl 3.821983 5.059356 6.092303 5.066975 2.117522 13 Cl 5.684150 6.004244 4.306705 3.883750 2.118665 14 Cl 5.688850 3.885611 4.300286 6.002345 2.118684 15 Cl 5.689935 3.886450 4.297976 6.001956 6.075295 16 Cl 3.821670 5.057296 6.092089 5.069442 6.210503 17 Cl 5.682659 6.004960 4.308463 3.883453 6.077689 11 12 13 14 15 11 P 0.000000 12 Cl 6.210509 0.000000 13 Cl 6.077389 3.249008 0.000000 14 Cl 6.075586 3.248940 3.242150 0.000000 15 Cl 2.118696 7.595531 7.440526 6.695370 0.000000 16 Cl 2.117522 7.039069 7.598008 7.594563 3.248929 17 Cl 2.118654 7.597060 6.700662 7.442340 3.242146 16 17 16 Cl 0.000000 17 Cl 3.249024 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000002 0.061575 0.000661 2 6 0 0.000180 0.088482 2.057510 3 6 0 0.000036 2.119010 0.002281 4 6 0 -0.000231 0.091103 -2.056141 5 6 0 0.000041 -1.994320 -0.000371 6 8 0 -0.000168 3.292779 0.003430 7 8 0 -0.000164 0.128214 -3.230006 8 8 0 -0.000180 -3.169596 -0.000770 9 8 0 0.000467 0.124141 3.231406 10 15 0 2.421237 -0.007316 -0.000154 11 15 0 -2.421234 -0.007314 -0.000007 12 17 0 3.519540 1.803100 -0.004558 13 17 0 3.350191 -1.004234 1.622171 14 17 0 3.347821 -1.010538 -1.619972 15 17 0 -3.347548 -1.013019 -1.618454 16 17 0 -3.519528 1.803099 -0.007417 17 17 0 -3.350471 -1.001741 1.623671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140691 0.1403320 0.1402101 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4260537761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. SCF Done: E(RB3LYP) = -623.694156080 A.U. after 11 cycles Convg = 0.4320D-09 -V/T = 2.2180 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12678. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000005208 -0.000027699 -0.000000261 2 6 -0.000017461 0.000016680 -0.000004056 3 6 0.000022438 0.000003274 0.000000030 4 6 -0.000019548 0.000016509 0.000004558 5 6 0.000024596 -0.000007601 -0.000000302 6 8 -0.000010661 0.000000493 0.000000170 7 8 0.000009471 -0.000003675 -0.000000088 8 8 -0.000011599 0.000001706 0.000000261 9 8 0.000008531 -0.000003809 -0.000000435 10 15 -0.000014547 0.000000636 0.000000597 11 15 0.000014331 0.000000197 0.000000944 12 17 0.000003906 0.000003871 -0.000000172 13 17 0.000008431 -0.000001292 -0.000002493 14 17 0.000007990 -0.000001083 0.000002225 15 17 -0.000008074 -0.000000245 0.000002592 16 17 -0.000003651 0.000003238 -0.000000554 17 17 -0.000008944 -0.000001197 -0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027699 RMS 0.000009365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025761 RMS 0.000008547 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.51D-08 DEPred=-9.59D-08 R= 8.87D-01 Trust test= 8.87D-01 RLast= 2.11D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 -1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.02081 0.03065 0.03178 Eigenvalues --- 0.03565 0.03590 0.04691 0.04699 0.04699 Eigenvalues --- 0.04705 0.04716 0.05931 0.06419 0.09022 Eigenvalues --- 0.09780 0.09940 0.10125 0.11151 0.13133 Eigenvalues --- 0.15454 0.15463 0.15474 0.15570 0.16907 Eigenvalues --- 0.17023 0.17024 0.17025 0.17070 0.17924 Eigenvalues --- 0.18499 0.23886 0.24936 0.24980 0.24982 Eigenvalues --- 0.24997 0.25000 0.25000 0.25979 0.28104 Eigenvalues --- 0.32685 1.14298 1.19598 1.19867 1.20066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.65634564D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89486 0.24510 -0.09710 -0.01684 -0.02601 Iteration 1 RMS(Cart)= 0.00036609 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.88721 0.00000 -0.00002 0.00004 0.00002 3.88723 R2 3.88799 0.00000 -0.00002 0.00003 0.00001 3.88800 R3 3.88719 0.00000 -0.00002 0.00004 0.00002 3.88721 R4 3.88508 0.00001 -0.00002 0.00005 0.00003 3.88511 R5 4.57732 -0.00001 0.00013 -0.00020 -0.00006 4.57726 R6 4.57732 -0.00001 0.00013 -0.00020 -0.00006 4.57726 R7 2.21936 0.00000 0.00001 -0.00001 0.00000 2.21937 R8 2.21810 0.00000 0.00001 -0.00001 0.00000 2.21810 R9 2.21939 0.00000 0.00001 -0.00001 0.00000 2.21939 R10 2.22095 0.00000 0.00001 -0.00001 0.00000 2.22095 R11 4.00154 0.00000 0.00000 0.00002 0.00002 4.00156 R12 4.00370 0.00000 -0.00001 -0.00001 -0.00003 4.00367 R13 4.00373 0.00000 -0.00001 -0.00002 -0.00003 4.00371 R14 4.00375 0.00000 -0.00001 -0.00002 -0.00003 4.00373 R15 4.00154 0.00000 0.00000 0.00002 0.00002 4.00156 R16 4.00368 0.00000 -0.00001 -0.00001 -0.00002 4.00365 A1 1.55693 -0.00001 -0.00003 -0.00019 -0.00022 1.55671 A2 1.58438 0.00001 0.00003 0.00019 0.00022 1.58460 A3 1.57142 -0.00001 0.00000 -0.00002 -0.00002 1.57140 A4 1.57153 0.00001 0.00000 0.00001 0.00002 1.57155 A5 1.55723 -0.00001 -0.00003 -0.00019 -0.00022 1.55701 A6 1.59922 0.00001 0.00003 0.00008 0.00011 1.59934 A7 1.59926 -0.00001 0.00002 0.00003 0.00005 1.59931 A8 1.58465 0.00001 0.00003 0.00019 0.00022 1.58487 A9 1.57098 -0.00001 0.00000 -0.00001 -0.00001 1.57097 A10 1.57082 0.00001 0.00000 0.00003 0.00004 1.57085 A11 1.54233 0.00001 -0.00002 -0.00003 -0.00005 1.54228 A12 1.54237 -0.00001 -0.00004 -0.00008 -0.00012 1.54226 A13 2.08765 0.00000 -0.00001 0.00002 0.00001 2.08767 A14 2.03914 -0.00002 0.00000 -0.00006 -0.00005 2.03909 A15 2.03856 -0.00001 0.00001 -0.00004 -0.00004 2.03852 A16 1.74820 0.00001 0.00000 0.00003 0.00003 1.74823 A17 1.74814 0.00001 0.00000 0.00003 0.00003 1.74817 A18 1.74251 0.00002 -0.00001 0.00004 0.00003 1.74254 A19 2.03839 -0.00001 0.00000 -0.00004 -0.00003 2.03836 A20 2.08765 0.00000 -0.00001 0.00002 0.00002 2.08766 A21 2.03931 -0.00002 0.00000 -0.00007 -0.00006 2.03924 A22 1.74812 0.00001 0.00000 0.00003 0.00003 1.74815 A23 1.74250 0.00002 -0.00001 0.00005 0.00004 1.74254 A24 1.74821 0.00001 0.00000 0.00002 0.00003 1.74824 A25 3.14180 0.00002 0.00001 0.00025 0.00026 3.14206 A26 3.14178 -0.00002 -0.00010 -0.00023 -0.00033 3.14146 A27 3.14179 0.00002 0.00008 0.00016 0.00024 3.14203 A28 3.14180 -0.00003 -0.00009 -0.00028 -0.00037 3.14143 A29 3.11891 0.00001 -0.00015 0.00007 -0.00009 3.11882 A30 3.14185 0.00000 0.00000 -0.00001 -0.00001 3.14184 A31 3.16423 -0.00001 0.00015 -0.00006 0.00009 3.16432 A32 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D1 -1.55992 0.00001 0.00003 0.00026 0.00029 -1.55963 D2 0.55191 0.00001 0.00004 0.00026 0.00030 0.55221 D3 2.61209 0.00001 0.00003 0.00024 0.00027 2.61236 D4 -0.00298 0.00000 0.00000 0.00007 0.00007 -0.00291 D5 2.10885 0.00000 0.00001 0.00007 0.00008 2.10893 D6 -2.11415 0.00000 0.00000 0.00005 0.00005 -2.11411 D7 1.55425 -0.00001 -0.00003 -0.00013 -0.00015 1.55410 D8 -2.61710 0.00000 -0.00002 -0.00012 -0.00014 -2.61725 D9 -0.55693 -0.00001 -0.00003 -0.00014 -0.00018 -0.55710 D10 3.13890 0.00000 0.00000 0.00006 0.00007 3.13897 D11 -1.03245 0.00000 0.00001 0.00007 0.00008 -1.03238 D12 1.02772 0.00000 0.00000 0.00005 0.00004 1.02777 D13 2.12438 0.00000 0.00001 -0.00002 0.00000 2.12438 D14 0.00170 0.00000 0.00000 -0.00007 -0.00008 0.00162 D15 -2.12274 0.00000 -0.00002 -0.00008 -0.00010 -2.12284 D16 -2.03459 0.00000 0.00003 0.00000 0.00003 -2.03456 D17 2.12591 0.00000 0.00001 -0.00006 -0.00004 2.12587 D18 0.00147 0.00000 0.00000 -0.00006 -0.00006 0.00141 D19 0.00147 0.00000 0.00000 -0.00006 -0.00007 0.00140 D20 -2.12121 0.00000 -0.00002 -0.00012 -0.00014 -2.12135 D21 2.03753 0.00000 -0.00003 -0.00013 -0.00016 2.03737 D22 -2.61060 0.00000 -0.00003 -0.00030 -0.00033 -2.61093 D23 1.56159 -0.00001 -0.00003 -0.00033 -0.00036 1.56123 D24 -0.55042 -0.00001 -0.00004 -0.00032 -0.00036 -0.55078 D25 2.11564 0.00000 0.00000 -0.00011 -0.00011 2.11553 D26 0.00465 0.00000 0.00000 -0.00014 -0.00014 0.00451 D27 -2.10737 0.00000 -0.00001 -0.00013 -0.00014 -2.10751 D28 0.55842 0.00000 0.00003 0.00008 0.00011 0.55853 D29 -1.55257 0.00000 0.00003 0.00005 0.00008 -1.55250 D30 2.61860 0.00000 0.00002 0.00006 0.00008 2.61868 D31 -1.02624 0.00000 0.00000 -0.00011 -0.00011 -1.02635 D32 -3.13723 0.00000 0.00000 -0.00014 -0.00014 -3.13737 D33 1.03394 0.00000 -0.00001 -0.00013 -0.00014 1.03380 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-3.043310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.057 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0574 -DE/DX = 0.0 ! ! R3 R(1,4) 2.057 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0559 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4222 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4222 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1744 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1738 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1745 -DE/DX = 0.0 ! ! R10 R(5,8) 1.1753 -DE/DX = 0.0 ! ! R11 R(10,12) 2.1175 -DE/DX = 0.0 ! ! R12 R(10,13) 2.1187 -DE/DX = 0.0 ! ! R13 R(10,14) 2.1187 -DE/DX = 0.0 ! ! R14 R(11,15) 2.1187 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1175 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1187 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.2054 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.7782 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0356 -DE/DX = 0.0 ! ! A4 A(2,1,11) 90.0421 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.2226 -DE/DX = 0.0 ! ! A6 A(3,1,10) 91.6288 -DE/DX = 0.0 ! ! A7 A(3,1,11) 91.6307 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.7938 -DE/DX = 0.0 ! ! A9 A(4,1,10) 90.0106 -DE/DX = 0.0 ! ! A10 A(4,1,11) 90.0011 -DE/DX = 0.0 ! ! A11 A(5,1,10) 88.3691 -DE/DX = 0.0 ! ! A12 A(5,1,11) 88.3713 -DE/DX = 0.0 ! ! A13 A(1,10,12) 119.6136 -DE/DX = 0.0 ! ! A14 A(1,10,13) 116.8342 -DE/DX = 0.0 ! ! A15 A(1,10,14) 116.8006 -DE/DX = 0.0 ! ! A16 A(12,10,13) 100.1643 -DE/DX = 0.0 ! ! A17 A(12,10,14) 100.1608 -DE/DX = 0.0 ! ! A18 A(13,10,14) 99.8383 -DE/DX = 0.0 ! ! A19 A(1,11,15) 116.7914 -DE/DX = 0.0 ! ! A20 A(1,11,16) 119.6134 -DE/DX = 0.0 ! ! A21 A(1,11,17) 116.8437 -DE/DX = 0.0 ! ! A22 A(15,11,16) 100.1599 -DE/DX = 0.0 ! ! A23 A(15,11,17) 99.8381 -DE/DX = 0.0 ! ! A24 A(16,11,17) 100.1653 -DE/DX = 0.0 ! ! A25 L(1,2,9,10,-1) 180.0118 -DE/DX = 0.0 ! ! A26 L(1,3,6,10,-1) 180.011 -DE/DX = 0.0 ! ! A27 L(1,4,7,10,-1) 180.0112 -DE/DX = 0.0 ! ! A28 L(1,5,8,10,-1) 180.0119 -DE/DX = 0.0 ! ! A29 L(1,2,9,10,-2) 178.7001 -DE/DX = 0.0 ! ! A30 L(1,3,6,10,-2) 180.0146 -DE/DX = 0.0 ! ! A31 L(1,4,7,10,-2) 181.2968 -DE/DX = 0.0 ! ! A32 L(1,5,8,10,-2) 179.988 -DE/DX = 0.0 ! ! D1 D(2,1,10,12) -89.3768 -DE/DX = 0.0 ! ! D2 D(2,1,10,13) 31.6223 -DE/DX = 0.0 ! ! D3 D(2,1,10,14) 149.6618 -DE/DX = 0.0 ! ! D4 D(3,1,10,12) -0.1707 -DE/DX = 0.0 ! ! D5 D(3,1,10,13) 120.8284 -DE/DX = 0.0 ! ! D6 D(3,1,10,14) -121.1322 -DE/DX = 0.0 ! ! D7 D(4,1,10,12) 89.0519 -DE/DX = 0.0 ! ! D8 D(4,1,10,13) -149.949 -DE/DX = 0.0 ! ! D9 D(4,1,10,14) -31.9095 -DE/DX = 0.0 ! ! D10 D(5,1,10,12) 179.8457 -DE/DX = 0.0 ! ! D11 D(5,1,10,13) -59.1553 -DE/DX = 0.0 ! ! D12 D(5,1,10,14) 58.8842 -DE/DX = 0.0 ! ! D13 D(12,10,11,15) 121.7181 -DE/DX = 0.0 ! ! D14 D(12,10,11,16) 0.0973 -DE/DX = 0.0 ! ! D15 D(12,10,11,17) -121.6243 -DE/DX = 0.0 ! ! D16 D(13,10,11,15) -116.5733 -DE/DX = 0.0 ! ! D17 D(13,10,11,16) 121.8058 -DE/DX = 0.0 ! ! D18 D(13,10,11,17) 0.0843 -DE/DX = 0.0 ! ! D19 D(14,10,11,15) 0.0843 -DE/DX = 0.0 ! ! D20 D(14,10,11,16) -121.5366 -DE/DX = 0.0 ! ! D21 D(14,10,11,17) 116.7419 -DE/DX = 0.0 ! ! D22 D(2,1,11,15) -149.5764 -DE/DX = 0.0 ! ! D23 D(2,1,11,16) 89.4726 -DE/DX = 0.0 ! ! D24 D(2,1,11,17) -31.5369 -DE/DX = 0.0 ! ! D25 D(3,1,11,15) 121.2174 -DE/DX = 0.0 ! ! D26 D(3,1,11,16) 0.2664 -DE/DX = 0.0 ! ! D27 D(3,1,11,17) -120.7432 -DE/DX = 0.0 ! ! D28 D(4,1,11,15) 31.995 -DE/DX = 0.0 ! ! D29 D(4,1,11,16) -88.956 -DE/DX = 0.0 ! ! D30 D(4,1,11,17) 150.0345 -DE/DX = 0.0 ! ! D31 D(5,1,11,15) -58.799 -DE/DX = 0.0 ! ! D32 D(5,1,11,16) -179.75 -DE/DX = 0.0 ! ! D33 D(5,1,11,17) 59.2405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000021 0.058707 -0.001054 2 6 0 -0.000170 0.071903 -2.058037 3 6 0 -0.000014 2.116085 -0.016389 4 6 0 0.000183 0.101945 2.055505 5 6 0 -0.000102 -1.997135 0.013682 6 8 0 0.000214 3.289821 -0.025362 7 8 0 0.000101 0.146880 3.229097 8 8 0 0.000096 -3.172383 0.021915 9 8 0 -0.000440 0.099736 -3.232144 10 15 0 -2.421257 -0.010129 0.000186 11 15 0 2.421214 -0.010225 0.000106 12 17 0 -3.519524 1.800299 -0.007495 13 17 0 -3.350208 -1.017821 -1.615472 14 17 0 -3.347885 -1.002513 1.626642 15 17 0 3.347485 -1.005137 1.625235 16 17 0 3.519544 1.800176 -0.004536 17 17 0 3.350453 -1.015471 -1.616894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057026 0.000000 3 C 2.057435 2.889119 0.000000 4 C 2.057014 4.113652 2.889551 0.000000 5 C 2.055895 2.927958 4.113330 2.928341 0.000000 6 O 3.231205 3.806148 1.173770 3.806910 5.287100 7 O 3.231354 5.287666 3.796176 1.174452 3.864673 8 O 3.231171 3.853776 5.288606 3.854440 1.175276 9 O 3.231351 1.174437 3.795622 5.287650 3.864227 10 P 2.422215 3.178785 3.222340 3.178093 3.132151 11 P 2.422216 3.178962 3.222392 3.177835 3.132214 12 Cl 3.926842 4.424696 3.533660 4.419131 5.177576 13 Cl 3.871565 3.550510 4.858213 5.094612 3.851806 14 Cl 3.870888 5.092978 4.861424 3.551522 3.846890 15 Cl 3.870707 5.092475 4.862377 3.551787 3.845451 16 Cl 3.926839 4.426306 3.533727 4.417427 5.177626 17 Cl 3.871753 3.550164 4.857354 5.095041 3.853396 6 7 8 9 10 6 O 0.000000 7 O 4.524332 0.000000 8 O 6.462376 4.615574 0.000000 9 O 4.523284 6.461413 4.614722 0.000000 10 P 4.093146 4.038997 3.982872 4.039850 0.000000 11 P 4.092944 4.038917 3.982653 4.040290 4.842471 12 Cl 3.821983 5.059356 6.092303 5.066975 2.117522 13 Cl 5.684150 6.004244 4.306705 3.883750 2.118665 14 Cl 5.688850 3.885611 4.300286 6.002345 2.118684 15 Cl 5.689935 3.886450 4.297976 6.001956 6.075295 16 Cl 3.821670 5.057296 6.092089 5.069442 6.210503 17 Cl 5.682659 6.004960 4.308463 3.883453 6.077689 11 12 13 14 15 11 P 0.000000 12 Cl 6.210509 0.000000 13 Cl 6.077389 3.249008 0.000000 14 Cl 6.075586 3.248940 3.242150 0.000000 15 Cl 2.118696 7.595531 7.440526 6.695370 0.000000 16 Cl 2.117522 7.039069 7.598008 7.594563 3.248929 17 Cl 2.118654 7.597060 6.700662 7.442340 3.242146 16 17 16 Cl 0.000000 17 Cl 3.249024 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000002 0.061575 0.000661 2 6 0 0.000180 0.088482 2.057510 3 6 0 0.000036 2.119010 0.002281 4 6 0 -0.000231 0.091103 -2.056141 5 6 0 0.000041 -1.994320 -0.000371 6 8 0 -0.000168 3.292779 0.003430 7 8 0 -0.000164 0.128214 -3.230006 8 8 0 -0.000180 -3.169596 -0.000770 9 8 0 0.000467 0.124141 3.231406 10 15 0 2.421237 -0.007316 -0.000154 11 15 0 -2.421234 -0.007314 -0.000007 12 17 0 3.519540 1.803100 -0.004558 13 17 0 3.350191 -1.004234 1.622171 14 17 0 3.347821 -1.010538 -1.619972 15 17 0 -3.347548 -1.013019 -1.618454 16 17 0 -3.519528 1.803099 -0.007417 17 17 0 -3.350471 -1.001741 1.623671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140691 0.1403320 0.1402101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27406 -19.27274 -19.27273 -19.27227 -10.36157 Alpha occ. eigenvalues -- -10.36096 -10.36088 -10.36087 -2.51404 -1.54153 Alpha occ. eigenvalues -- -1.54037 -1.54013 -1.19121 -1.18997 -1.18933 Alpha occ. eigenvalues -- -1.18891 -0.93064 -0.92995 -0.86539 -0.86536 Alpha occ. eigenvalues -- -0.86476 -0.86474 -0.65950 -0.64712 -0.61403 Alpha occ. eigenvalues -- -0.59834 -0.58845 -0.58809 -0.51391 -0.50440 Alpha occ. eigenvalues -- -0.50030 -0.49985 -0.49955 -0.49731 -0.49253 Alpha occ. eigenvalues -- -0.49243 -0.48811 -0.48088 -0.47999 -0.47953 Alpha occ. eigenvalues -- -0.47514 -0.47501 -0.46836 -0.44377 -0.43786 Alpha occ. eigenvalues -- -0.43775 -0.39051 -0.39018 -0.39013 -0.39009 Alpha occ. eigenvalues -- -0.37112 -0.36403 -0.36359 -0.36246 -0.36188 Alpha occ. eigenvalues -- -0.35358 -0.35351 -0.34177 -0.28529 -0.28466 Alpha occ. eigenvalues -- -0.28317 Alpha virt. eigenvalues -- -0.13155 -0.13071 -0.10933 -0.10833 -0.08857 Alpha virt. eigenvalues -- -0.08822 -0.08810 -0.07174 -0.06599 -0.05901 Alpha virt. eigenvalues -- -0.04179 -0.02591 -0.02563 -0.01513 -0.00479 Alpha virt. eigenvalues -- 0.02082 0.02291 0.02360 0.02554 0.05095 Alpha virt. eigenvalues -- 0.19933 0.21344 0.21755 0.21900 0.23084 Alpha virt. eigenvalues -- 0.26560 0.27410 0.28165 0.28306 0.28810 Alpha virt. eigenvalues -- 0.30146 0.33009 0.34177 0.34343 0.34913 Alpha virt. eigenvalues -- 0.38368 0.38533 0.39380 0.39915 0.44534 Alpha virt. eigenvalues -- 0.46177 0.49338 0.50486 0.53161 0.54528 Alpha virt. eigenvalues -- 0.54544 0.55282 0.55854 0.61117 0.62080 Alpha virt. eigenvalues -- 0.62939 0.63131 0.63191 0.64526 0.64936 Alpha virt. eigenvalues -- 0.65495 0.65503 0.65567 0.66271 0.66387 Alpha virt. eigenvalues -- 0.66520 0.67208 0.67315 0.68628 0.69593 Alpha virt. eigenvalues -- 0.70176 0.71771 0.72700 0.73039 0.73976 Alpha virt. eigenvalues -- 0.74091 0.74360 0.74623 0.74626 0.75802 Alpha virt. eigenvalues -- 0.76525 0.78417 0.80277 0.80789 0.80811 Alpha virt. eigenvalues -- 0.82023 0.82456 0.83653 0.86045 0.86982 Alpha virt. eigenvalues -- 0.87707 0.91300 0.93226 0.93467 0.93717 Alpha virt. eigenvalues -- 0.96050 1.18245 1.29970 1.29992 1.68622 Alpha virt. eigenvalues -- 1.76520 1.76855 1.78871 6.49538 7.01206 Alpha virt. eigenvalues -- 7.14040 7.43803 7.86642 8.45993 13.20638 Alpha virt. eigenvalues -- 16.83348 17.91575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.101605 -0.003808 -0.037596 -0.003244 0.018911 0.010150 2 C -0.003808 5.351448 0.008962 -0.013409 0.011947 -0.000627 3 C -0.037596 0.008962 5.392825 0.009006 -0.013266 0.591571 4 C -0.003244 -0.013409 0.009006 5.350719 0.011971 -0.000622 5 C 0.018911 0.011947 -0.013266 0.011971 5.319533 0.000036 6 O 0.010150 -0.000627 0.591571 -0.000622 0.000036 7.490199 7 O 0.010202 0.000036 -0.000695 0.588395 -0.000247 0.000045 8 O 0.010449 -0.000337 0.000037 -0.000333 0.585646 0.000000 9 O 0.010197 0.588457 -0.000698 0.000036 -0.000250 0.000045 10 P 0.049896 -0.008069 -0.005292 -0.008116 -0.012037 -0.001125 11 P 0.049895 -0.008046 -0.005294 -0.008135 -0.012036 -0.001125 12 Cl -0.059726 0.000452 0.000537 0.000455 0.000288 0.000071 13 Cl -0.063227 0.000468 0.000374 0.000304 0.001099 0.000000 14 Cl -0.063268 0.000304 0.000374 0.000472 0.001103 0.000000 15 Cl -0.063276 0.000304 0.000373 0.000478 0.001101 0.000000 16 Cl -0.059725 0.000451 0.000533 0.000456 0.000288 0.000072 17 Cl -0.063218 0.000468 0.000374 0.000303 0.001098 0.000000 7 8 9 10 11 12 1 Mo 0.010202 0.010449 0.010197 0.049896 0.049895 -0.059726 2 C 0.000036 -0.000337 0.588457 -0.008069 -0.008046 0.000452 3 C -0.000695 0.000037 -0.000698 -0.005292 -0.005294 0.000537 4 C 0.588395 -0.000333 0.000036 -0.008116 -0.008135 0.000455 5 C -0.000247 0.585646 -0.000250 -0.012037 -0.012036 0.000288 6 O 0.000045 0.000000 0.000045 -0.001125 -0.001125 0.000071 7 O 7.497675 0.000030 0.000000 -0.001125 -0.001124 0.000015 8 O 0.000030 7.503847 0.000030 -0.001148 -0.001148 -0.000001 9 O 0.000000 0.000030 7.497542 -0.001125 -0.001125 0.000014 10 P -0.001125 -0.001148 -0.001125 4.234701 -0.005415 0.201058 11 P -0.001124 -0.001148 -0.001125 -0.005415 4.234699 0.000049 12 Cl 0.000015 -0.000001 0.000014 0.201058 0.000049 7.013960 13 Cl -0.000001 0.000098 0.000086 0.194288 0.000075 -0.045782 14 Cl 0.000087 0.000099 -0.000001 0.194223 0.000075 -0.045785 15 Cl 0.000087 0.000099 -0.000001 0.000075 0.194201 0.000000 16 Cl 0.000015 -0.000001 0.000014 0.000049 0.201055 0.000000 17 Cl -0.000001 0.000097 0.000086 0.000075 0.194313 0.000000 13 14 15 16 17 1 Mo -0.063227 -0.063268 -0.063276 -0.059725 -0.063218 2 C 0.000468 0.000304 0.000304 0.000451 0.000468 3 C 0.000374 0.000374 0.000373 0.000533 0.000374 4 C 0.000304 0.000472 0.000478 0.000456 0.000303 5 C 0.001099 0.001103 0.001101 0.000288 0.001098 6 O 0.000000 0.000000 0.000000 0.000072 0.000000 7 O -0.000001 0.000087 0.000087 0.000015 -0.000001 8 O 0.000098 0.000099 0.000099 -0.000001 0.000097 9 O 0.000086 -0.000001 -0.000001 0.000014 0.000086 10 P 0.194288 0.194223 0.000075 0.000049 0.000075 11 P 0.000075 0.000075 0.194201 0.201055 0.194313 12 Cl -0.045782 -0.045785 0.000000 0.000000 0.000000 13 Cl 7.027018 -0.046101 0.000000 0.000000 -0.000001 14 Cl -0.046101 7.027149 -0.000001 0.000000 0.000000 15 Cl 0.000000 -0.000001 7.027189 -0.045785 -0.046101 16 Cl 0.000000 0.000000 -0.045785 7.013968 -0.045783 17 Cl -0.000001 0.000000 -0.046101 -0.045783 7.026970 Mulliken atomic charges: 1 1 Mo 0.155784 2 C 0.070999 3 C 0.057874 4 C 0.071266 5 C 0.084817 6 O -0.088690 7 O -0.093394 8 O -0.097463 9 O -0.093308 10 P 0.169087 11 P 0.169087 12 Cl -0.065604 13 Cl -0.068697 14 Cl -0.068728 15 Cl -0.068743 16 Cl -0.065606 17 Cl -0.068682 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.155784 2 C 0.070999 3 C 0.057874 4 C 0.071266 5 C 0.084817 6 O -0.088690 7 O -0.093394 8 O -0.097463 9 O -0.093308 10 P 0.169087 11 P 0.169087 12 Cl -0.065604 13 Cl -0.068697 14 Cl -0.068728 15 Cl -0.068743 16 Cl -0.065606 17 Cl -0.068682 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4416.5544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.2293 Z= 0.0024 Tot= 0.2293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.6925 YY= -171.7416 ZZ= -171.8694 XY= 0.0000 XZ= -0.0016 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7420 YY= -0.3071 ZZ= -0.4349 XY= 0.0000 XZ= -0.0016 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.9926 ZZZ= -0.0088 XYY= 0.0051 XXY= 1.5157 XXZ= 0.0147 XZZ= -0.0043 YZZ= 0.6799 YYZ= 0.0054 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6211.1817 YYYY= -2035.3021 ZZZZ= -2029.1183 XXXY= 0.0018 XXXZ= -0.0036 YYYX= 0.0005 YYYZ= -0.1387 ZZZX= -0.0194 ZZZY= 0.1325 XXYY= -1330.5293 XXZZ= -1331.8754 YYZZ= -606.7673 XXYZ= -0.0230 YYXZ= 0.0005 ZZXY= -0.0005 N-N= 1.012426053776D+03 E-N=-3.428601888177D+03 KE= 5.120474703525D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\C4Cl6Mo1O4P2\SCAN-USER-1\08-Mar-20 12\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 extrabasis\\Optimised (LANL2DZ) Mo(trans) for extrabasis ram209\\0,1\ Mo,-0.0000208024,0.0587070814,-0.0010542378\C,-0.0001697217,0.07190284 41,-2.0580374869\C,-0.000014244,2.1160850371,-0.0163892498\C,0.0001832 453,0.101944823,2.0555051393\C,-0.0001016101,-1.9971351932,0.013681585 9\O,0.0002139613,3.2898210253,-0.0253622954\O,0.0001011471,0.146879914 5,3.2290968694\O,0.000096049,-3.1723825199,0.0219146253\O,-0.000439731 7,0.0997355932,-3.2321444973\P,-2.4212572628,-0.0101287418,0.000185682 1\P,2.4212136143,-0.0102245564,0.0001063596\Cl,-3.5195243415,1.8002988 171,-0.0074947565\Cl,-3.3502084323,-1.0178207767,-1.6154717327\Cl,-3.3 478848003,-1.0025125626,1.6266415498\Cl,3.347484561,-1.0051373136,1.62 52347462\Cl,3.5195440904,1.8001759035,-0.0045357462\Cl,3.3504532785,-1 .0154713751,-1.6168935549\\Version=EM64L-G09RevB.01\State=1-A\HF=-623. 6941561\RMSD=4.320e-10\RMSF=9.365e-06\Dipole=-0.0000367,0.0901875,-0.0 015539\Quadrupole=0.5516673,-0.2283133,-0.323354,0.0000047,-0.0011633, 0.0003287\PG=C01 [X(C4Cl6Mo1O4P2)]\\@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 42 minutes 9.7 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 18:03:26 2012.