Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/18809/Gau-2905.inp -scrdir=/home/scan-user-1/run/18809/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 2906. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 30-Oct-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3082302.cx1/rwf %NoSave ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Si_opt_cl_3 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0.00509 0. Si -1.63063 0.00022 0.00157 Si 1.63063 0.00022 -0.00157 Cl -2.40553 -1.92135 1.10659 Cl -2.40922 1.91676 1.11279 Cl -2.41638 0.00321 -2.21198 Cl 2.40922 1.91686 -1.11261 Cl 2.40554 -1.92124 -1.10676 Cl 2.41638 0.00301 2.21198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6306 estimate D2E/DX2 ! ! R2 R(1,3) 1.6306 estimate D2E/DX2 ! ! R3 R(2,4) 2.3482 estimate D2E/DX2 ! ! R4 R(2,5) 2.3482 estimate D2E/DX2 ! ! R5 R(2,6) 2.3489 estimate D2E/DX2 ! ! R6 R(3,7) 2.3482 estimate D2E/DX2 ! ! R7 R(3,8) 2.3482 estimate D2E/DX2 ! ! R8 R(3,9) 2.3489 estimate D2E/DX2 ! ! A1 A(1,2,4) 109.445 estimate D2E/DX2 ! ! A2 A(1,2,5) 109.2434 estimate D2E/DX2 ! ! A3 A(1,2,6) 109.4881 estimate D2E/DX2 ! ! A4 A(4,2,5) 109.6199 estimate D2E/DX2 ! ! A5 A(4,2,6) 109.519 estimate D2E/DX2 ! ! A6 A(5,2,6) 109.5115 estimate D2E/DX2 ! ! A7 A(1,3,7) 109.2434 estimate D2E/DX2 ! ! A8 A(1,3,8) 109.445 estimate D2E/DX2 ! ! A9 A(1,3,9) 109.4881 estimate D2E/DX2 ! ! A10 A(7,3,8) 109.6199 estimate D2E/DX2 ! ! A11 A(7,3,9) 109.5116 estimate D2E/DX2 ! ! A12 A(8,3,9) 109.519 estimate D2E/DX2 ! ! A13 L(2,1,3,8,-1) 179.7029 estimate D2E/DX2 ! ! A14 L(2,1,3,8,-2) 180.2512 estimate D2E/DX2 ! ! D1 D(4,2,3,7) 179.8015 estimate D2E/DX2 ! ! D2 D(4,2,3,8) 59.7749 estimate D2E/DX2 ! ! D3 D(4,2,3,9) -60.1873 estimate D2E/DX2 ! ! D4 D(5,2,3,7) -60.1718 estimate D2E/DX2 ! ! D5 D(5,2,3,8) 179.8015 estimate D2E/DX2 ! ! D6 D(5,2,3,9) 59.8393 estimate D2E/DX2 ! ! D7 D(6,2,3,7) 59.8393 estimate D2E/DX2 ! ! D8 D(6,2,3,8) -60.1874 estimate D2E/DX2 ! ! D9 D(6,2,3,9) 179.8505 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 41 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.005092 0.000000 2 14 0 -1.630625 0.000218 0.001571 3 14 0 1.630625 0.000219 -0.001571 4 17 0 -2.405534 -1.921346 1.106588 5 17 0 -2.409217 1.916757 1.112789 6 17 0 -2.416384 0.003210 -2.211982 7 17 0 2.409216 1.916860 -1.112613 8 17 0 2.405535 -1.921243 -1.106765 9 17 0 2.416383 0.003006 2.211982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.630633 0.000000 3 Si 1.630633 3.261252 0.000000 4 Cl 3.274491 2.348181 4.605541 0.000000 5 Cl 3.270640 2.348219 4.608171 3.838110 0.000000 6 Cl 3.275939 2.348881 4.611313 3.836266 3.836120 7 Cl 3.270640 4.608171 2.348219 6.545112 5.307515 8 Cl 3.274491 4.605541 2.348181 5.295783 6.545113 9 Cl 3.275939 4.611312 2.348881 5.308099 5.306325 6 7 8 9 6 Cl 0.000000 7 Cl 5.306325 0.000000 8 Cl 5.308100 3.838109 0.000000 9 Cl 6.551877 3.836120 3.836266 0.000000 Stoichiometry Cl6OSi2 Framework group C1[X(Cl6OSi2)] Deg. of freedom 21 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 8 0 0.000000 0.005092 0.000000 2 14 0 -1.630625 0.000218 0.001571 3 14 0 1.630625 0.000219 -0.001571 4 17 0 -2.405534 -1.921346 1.106588 5 17 0 -2.409217 1.916757 1.112789 6 17 0 -2.416384 0.003210 -2.211982 7 17 0 2.409216 1.916860 -1.112613 8 17 0 2.405535 -1.921243 -1.106765 9 17 0 2.416383 0.003006 2.211982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4908641 0.2685014 0.2684033 Standard basis: LANL2DZ (5D, 7F) There are 73 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. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 216.5802039549 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1820. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-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 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) 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) 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=4779097. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.867886219 A.U. after 13 cycles Convg = 0.8898D-09 -V/T = 2.5497 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26447 -1.12554 -0.86454 -0.85808 -0.84347 Alpha occ. eigenvalues -- -0.84340 -0.84302 -0.84296 -0.71270 -0.53871 Alpha occ. eigenvalues -- -0.51343 -0.51340 -0.50651 -0.43768 -0.43759 Alpha occ. eigenvalues -- -0.40877 -0.40874 -0.37947 -0.37293 -0.36979 Alpha occ. eigenvalues -- -0.36978 -0.36877 -0.36877 -0.36049 -0.36046 Alpha occ. eigenvalues -- -0.36008 -0.36006 -0.35599 -0.35578 Alpha virt. eigenvalues -- -0.19501 -0.17562 -0.08742 -0.08721 -0.04445 Alpha virt. eigenvalues -- -0.04427 -0.03781 0.02964 0.21049 0.21049 Alpha virt. eigenvalues -- 0.28204 0.31219 0.31236 0.40183 0.54808 Alpha virt. eigenvalues -- 0.54851 0.64152 0.64158 0.69242 0.69457 Alpha virt. eigenvalues -- 0.70644 0.70651 0.70670 0.70800 0.70901 Alpha virt. eigenvalues -- 0.70923 0.71904 0.71910 0.73916 0.74175 Alpha virt. eigenvalues -- 0.74189 0.74904 0.77628 0.77649 0.84954 Alpha virt. eigenvalues -- 1.39537 4.04361 6.14018 6.14067 6.21865 Alpha virt. eigenvalues -- 6.22142 6.82772 9.72128 11.89631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.938827 0.101492 0.101492 -0.021881 -0.022057 -0.021781 2 Si 0.101492 2.140485 -0.073731 0.226570 0.226827 0.226559 3 Si 0.101492 -0.073731 2.140485 -0.002908 -0.002907 -0.002896 4 Cl -0.021881 0.226570 -0.002908 7.046711 -0.015010 -0.015072 5 Cl -0.022057 0.226827 -0.002907 -0.015010 7.046719 -0.015077 6 Cl -0.021781 0.226559 -0.002896 -0.015072 -0.015077 7.046631 7 Cl -0.022057 -0.002907 0.226827 0.000000 0.000009 0.000009 8 Cl -0.021881 -0.002908 0.226571 0.000009 0.000000 0.000009 9 Cl -0.021781 -0.002896 0.226559 0.000009 0.000009 0.000000 7 8 9 1 O -0.022057 -0.021881 -0.021781 2 Si -0.002907 -0.002908 -0.002896 3 Si 0.226827 0.226571 0.226559 4 Cl 0.000000 0.000009 0.000009 5 Cl 0.000009 0.000000 0.000009 6 Cl 0.000009 0.000009 0.000000 7 Cl 7.046719 -0.015010 -0.015077 8 Cl -0.015010 7.046711 -0.015072 9 Cl -0.015077 -0.015072 7.046631 Mulliken atomic charges: 1 1 O -1.010371 2 Si 1.160508 3 Si 1.160508 4 Cl -0.218429 5 Cl -0.218512 6 Cl -0.218382 7 Cl -0.218512 8 Cl -0.218429 9 Cl -0.218382 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.010371 2 Si 1.160508 3 Si 1.160508 4 Cl -0.218429 5 Cl -0.218512 6 Cl -0.218382 7 Cl -0.218512 8 Cl -0.218429 9 Cl -0.218382 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1928.5551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0141 Z= 0.0000 Tot= 0.0141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.8264 YY= -108.9997 ZZ= -108.9800 XY= 0.0000 XZ= -0.0076 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8910 YY= 0.9356 ZZ= 0.9554 XY= 0.0000 XZ= -0.0076 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0263 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0452 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0271 YYZ= 0.0000 XYZ= 0.0222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3125.7908 YYYY= -1180.6333 ZZZZ= -1179.2414 XXXY= 0.0001 XXXZ= -0.1297 YYYX= -0.0008 YYYZ= 0.0001 ZZZX= -5.3326 ZZZY= 0.0001 XXYY= -741.1843 XXZZ= -740.8873 YYZZ= -393.3343 XXYZ= 0.0000 YYXZ= 5.6247 ZZXY= 0.0008 N-N= 2.165802039549D+02 E-N=-8.053570773539D+02 KE= 1.115459902018D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1820. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000137 -0.000348530 0.000000008 2 14 -0.044254574 0.000200687 0.000045226 3 14 0.044254397 0.000200599 -0.000045304 4 17 0.013236299 0.032166320 -0.018488744 5 17 0.013223998 -0.032116578 -0.018582914 6 17 0.013466742 -0.000076167 0.037110903 7 17 -0.013223966 -0.032118254 0.018579980 8 17 -0.013236323 0.032164627 0.018491711 9 17 -0.013466710 -0.000072707 -0.037110865 ------------------------------------------------------------------- Cartesian Forces: Max 0.044254574 RMS 0.022145172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039477446 RMS 0.017380500 Search for a local minimum. Step number 1 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.02947 0.03378 0.08860 0.08877 Eigenvalues --- 0.09952 0.10955 0.13014 0.13014 0.13034 Eigenvalues --- 0.13034 0.13035 0.13035 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.45723 Eigenvalues --- 0.457231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.14040968D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.05317851 RMS(Int)= 0.00001721 Iteration 2 RMS(Cart)= 0.00005219 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 3.08145 0.00433 0.00000 0.00480 0.00480 3.08625 R2 3.08145 0.00433 0.00000 0.00480 0.00480 3.08625 R3 4.43742 -0.03939 0.00000 -0.12229 -0.12229 4.31513 R4 4.43749 -0.03939 0.00000 -0.12230 -0.12230 4.31519 R5 4.43874 -0.03948 0.00000 -0.12271 -0.12271 4.31603 R6 4.43749 -0.03939 0.00000 -0.12230 -0.12230 4.31519 R7 4.43742 -0.03939 0.00000 -0.12229 -0.12229 4.31513 R8 4.43874 -0.03948 0.00000 -0.12271 -0.12271 4.31603 A1 1.91018 -0.00062 0.00000 -0.00120 -0.00120 1.90897 A2 1.90666 -0.00026 0.00000 -0.00044 -0.00044 1.90622 A3 1.91093 -0.00068 0.00000 -0.00128 -0.00128 1.90965 A4 1.91323 0.00045 0.00000 0.00085 0.00085 1.91408 A5 1.91147 0.00055 0.00000 0.00091 0.00091 1.91238 A6 1.91134 0.00056 0.00000 0.00115 0.00114 1.91248 A7 1.90666 -0.00027 0.00000 -0.00045 -0.00045 1.90621 A8 1.91018 -0.00062 0.00000 -0.00121 -0.00121 1.90896 A9 1.91093 -0.00067 0.00000 -0.00126 -0.00126 1.90966 A10 1.91323 0.00044 0.00000 0.00082 0.00082 1.91405 A11 1.91134 0.00056 0.00000 0.00116 0.00116 1.91250 A12 1.91147 0.00055 0.00000 0.00093 0.00093 1.91240 A13 3.13641 0.00023 0.00000 0.00119 0.00119 3.13760 A14 3.14598 -0.00009 0.00000 -0.00049 -0.00049 3.14549 D1 3.13813 -0.00003 0.00000 0.00003 0.00003 3.13816 D2 1.04327 -0.00004 0.00000 -0.00005 -0.00005 1.04322 D3 -1.05047 0.00002 0.00000 0.00004 0.00004 -1.05042 D4 -1.05020 -0.00003 0.00000 -0.00001 -0.00001 -1.05021 D5 3.13813 -0.00004 0.00000 -0.00009 -0.00009 3.13803 D6 1.04439 0.00002 0.00000 0.00000 0.00000 1.04439 D7 1.04439 0.00002 0.00000 0.00006 0.00006 1.04445 D8 -1.05047 0.00001 0.00000 -0.00002 -0.00002 -1.05049 D9 3.13898 0.00007 0.00000 0.00007 0.00007 3.13905 Item Value Threshold Converged? Maximum Force 0.039477 0.000450 NO RMS Force 0.017381 0.000300 NO Maximum Displacement 0.114398 0.001800 NO RMS Displacement 0.053180 0.001200 NO Predicted change in Energy=-2.313564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.004188 -0.000264 2 14 0 -1.633168 0.000298 0.001706 3 14 0 1.633168 0.000299 -0.001775 4 17 0 -2.385000 -1.868791 1.076637 5 17 0 -2.387961 1.864653 1.082835 6 17 0 -2.394974 0.003131 -2.151445 7 17 0 2.388247 1.864735 -1.082564 8 17 0 2.385288 -1.868672 -1.076710 9 17 0 2.394399 0.002933 2.151579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.633173 0.000000 3 Si 1.633173 3.266337 0.000000 4 Cl 3.218072 2.283467 4.560936 0.000000 5 Cl 3.215088 2.283500 4.563077 3.733451 0.000000 6 Cl 3.219236 2.283947 4.565853 3.731582 3.731740 7 Cl 3.215080 4.563282 2.283500 6.433137 5.244150 8 Cl 3.218065 4.561142 2.283467 5.233789 6.433137 9 Cl 3.219251 4.565442 2.283947 5.244188 5.242059 6 7 8 9 6 Cl 0.000000 7 Cl 5.242831 0.000000 8 Cl 5.244960 3.733413 0.000000 9 Cl 6.438486 3.731759 3.731599 0.000000 Stoichiometry Cl6OSi2 Framework group C1[X(Cl6OSi2)] Deg. of freedom 21 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 8 0 0.000000 -0.004132 -0.000282 2 14 0 1.633168 -0.000242 0.001190 3 14 0 -1.633168 -0.000243 -0.001296 4 17 0 2.385328 1.868893 1.075810 5 17 0 2.388290 -1.864551 1.082171 6 17 0 2.394318 -0.003169 -2.152192 7 17 0 -2.388577 -1.864727 -1.081774 8 17 0 -2.385616 1.868681 -1.076084 9 17 0 -2.393744 -0.002783 2.152289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5187562 0.2755869 0.2754946 Standard basis: LANL2DZ (5D, 7F) There are 73 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. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 220.4556352566 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1820. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-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 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=4779097. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.894050289 A.U. after 14 cycles Convg = 0.6804D-09 -V/T = 2.5481 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1820. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000085 -0.000279185 0.000006620 2 14 -0.034465599 0.000159944 0.000019875 3 14 0.034465457 0.000159879 -0.000023325 4 17 0.010517349 0.025440538 -0.014613368 5 17 0.010494413 -0.025404600 -0.014694267 6 17 0.010699671 -0.000056293 0.029358054 7 17 -0.010498527 -0.025405697 0.014691005 8 17 -0.010521498 0.025438975 0.014614766 9 17 -0.010691352 -0.000053561 -0.029359360 ------------------------------------------------------------------- Cartesian Forces: Max 0.034465599 RMS 0.017442285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031244848 RMS 0.013745467 Search for a local minimum. Step number 2 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.62D-02 DEPred=-2.31D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08662976 RMS(Int)= 0.01974359 Iteration 2 RMS(Cart)= 0.01974445 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08625 0.00275 0.00960 0.00000 0.00960 3.09585 R2 3.08625 0.00275 0.00960 0.00000 0.00960 3.09585 R3 4.31513 -0.03117 -0.24458 0.00000 -0.24458 4.07054 R4 4.31519 -0.03117 -0.24460 0.00000 -0.24460 4.07059 R5 4.31603 -0.03124 -0.24542 0.00000 -0.24542 4.07062 R6 4.31519 -0.03117 -0.24460 0.00000 -0.24460 4.07059 R7 4.31513 -0.03117 -0.24459 0.00000 -0.24459 4.07054 R8 4.31603 -0.03124 -0.24541 0.00000 -0.24541 4.07062 A1 1.90897 -0.00063 -0.00241 0.00000 -0.00241 1.90656 A2 1.90622 -0.00034 -0.00088 0.00000 -0.00088 1.90534 A3 1.90965 -0.00069 -0.00255 0.00000 -0.00256 1.90709 A4 1.91408 0.00049 0.00170 0.00000 0.00170 1.91578 A5 1.91238 0.00059 0.00183 0.00000 0.00182 1.91421 A6 1.91248 0.00058 0.00229 0.00000 0.00228 1.91476 A7 1.90621 -0.00034 -0.00089 0.00000 -0.00090 1.90531 A8 1.90896 -0.00063 -0.00242 0.00000 -0.00242 1.90654 A9 1.90966 -0.00069 -0.00253 0.00000 -0.00253 1.90714 A10 1.91405 0.00048 0.00165 0.00000 0.00164 1.91569 A11 1.91250 0.00059 0.00232 0.00000 0.00231 1.91481 A12 1.91240 0.00059 0.00186 0.00000 0.00185 1.91425 A13 3.13760 0.00017 0.00239 0.00000 0.00239 3.13999 A14 3.14549 -0.00008 -0.00098 0.00000 -0.00098 3.14450 D1 3.13816 -0.00002 0.00007 0.00000 0.00007 3.13823 D2 1.04322 -0.00002 -0.00010 0.00000 -0.00010 1.04312 D3 -1.05042 0.00002 0.00008 0.00000 0.00009 -1.05034 D4 -1.05021 -0.00003 -0.00002 0.00000 -0.00002 -1.05023 D5 3.13803 -0.00003 -0.00019 0.00000 -0.00019 3.13784 D6 1.04439 0.00001 0.00000 0.00000 0.00000 1.04439 D7 1.04445 0.00001 0.00013 0.00000 0.00013 1.04458 D8 -1.05049 0.00001 -0.00004 0.00000 -0.00004 -1.05053 D9 3.13905 0.00005 0.00014 0.00000 0.00014 3.13920 Item Value Threshold Converged? Maximum Force 0.031245 0.000450 NO RMS Force 0.013745 0.000300 NO Maximum Displacement 0.229040 0.001800 NO RMS Displacement 0.106366 0.001200 NO Predicted change in Energy=-3.377922D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000001 0.002381 -0.000795 2 14 0 -1.638252 0.000463 0.001968 3 14 0 1.638251 0.000463 -0.002155 4 17 0 -2.344215 -1.763595 1.016658 5 17 0 -2.345846 1.760338 1.022819 6 17 0 -2.352514 0.002989 -2.030242 7 17 0 2.346675 1.760378 -1.022362 8 17 0 2.345042 -1.763447 -1.016527 9 17 0 2.350860 0.002802 2.030636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.638254 0.000000 3 Si 1.638254 3.276505 0.000000 4 Cl 3.106320 2.154038 4.473245 0.000000 5 Cl 3.105026 2.154063 4.474457 3.523939 0.000000 6 Cl 3.106923 2.154079 4.476533 3.522001 3.522712 7 Cl 3.105002 4.475063 2.154063 6.211315 5.118839 8 Cl 3.106298 4.473850 2.154038 5.111063 6.211314 9 Cl 3.106969 4.475322 2.154079 5.117816 5.115044 6 7 8 9 6 Cl 0.000000 7 Cl 5.117286 0.000000 8 Cl 5.120053 3.523830 0.000000 9 Cl 6.213892 3.522767 3.522055 0.000000 Stoichiometry Cl6OSi2 Framework group C1[X(Cl6OSi2)] Deg. of freedom 21 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 8 0 0.000000 -0.002215 -0.000851 2 14 0 1.638253 -0.000296 0.000525 3 14 0 -1.638252 -0.000297 -0.000824 4 17 0 2.345075 1.763649 1.014812 5 17 0 2.346711 -1.760285 1.020581 6 17 0 2.350794 -0.002598 -2.032290 7 17 0 -2.347540 -1.760099 -1.020625 8 17 0 -2.345901 1.763725 -1.014401 9 17 0 -2.349139 -0.002862 2.032569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5822498 0.2904192 0.2903370 Standard basis: LANL2DZ (5D, 7F) There are 73 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. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 228.7298761597 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1844. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-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 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=4779097. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921661447 A.U. after 13 cycles Convg = 0.5651D-09 -V/T = 2.5432 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1844. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000024 -0.000123888 0.000019298 2 14 -0.005649610 0.000070444 -0.000009553 3 14 0.005649537 0.000070471 -0.000022169 4 17 0.001655422 0.002604533 -0.001456555 5 17 0.001624792 -0.002616423 -0.001484704 6 17 0.001691951 0.000003372 0.002984407 7 17 -0.001627164 -0.002616190 0.001488826 8 17 -0.001657801 0.002604027 0.001461123 9 17 -0.001687152 0.000003654 -0.002980671 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649610 RMS 0.002228355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003378374 RMS 0.001665806 Search for a local minimum. Step number 3 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02962 0.03418 0.08914 0.08921 Eigenvalues --- 0.09922 0.10972 0.11343 0.13014 0.13021 Eigenvalues --- 0.13034 0.13035 0.13035 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25036 0.45671 Eigenvalues --- 0.457231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.43142317D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.08926. Iteration 1 RMS(Cart)= 0.01266525 RMS(Int)= 0.00002694 Iteration 2 RMS(Cart)= 0.00003414 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09585 0.00068 0.00086 0.00101 0.00187 3.09772 R2 3.09585 0.00068 0.00086 0.00101 0.00187 3.09772 R3 4.07054 -0.00336 -0.02183 -0.00015 -0.02198 4.04856 R4 4.07059 -0.00338 -0.02183 -0.00026 -0.02209 4.04850 R5 4.07062 -0.00338 -0.02191 -0.00018 -0.02209 4.04853 R6 4.07059 -0.00338 -0.02183 -0.00028 -0.02211 4.04847 R7 4.07054 -0.00337 -0.02183 -0.00017 -0.02200 4.04854 R8 4.07062 -0.00337 -0.02191 -0.00014 -0.02204 4.04858 A1 1.90656 -0.00122 -0.00022 -0.00508 -0.00531 1.90125 A2 1.90534 -0.00108 -0.00008 -0.00459 -0.00468 1.90066 A3 1.90709 -0.00128 -0.00023 -0.00521 -0.00546 1.90164 A4 1.91578 0.00111 0.00015 0.00452 0.00466 1.92044 A5 1.91421 0.00123 0.00016 0.00520 0.00535 1.91956 A6 1.91476 0.00119 0.00020 0.00503 0.00521 1.91998 A7 1.90531 -0.00108 -0.00008 -0.00458 -0.00467 1.90064 A8 1.90654 -0.00122 -0.00022 -0.00507 -0.00530 1.90124 A9 1.90714 -0.00128 -0.00023 -0.00523 -0.00547 1.90166 A10 1.91569 0.00112 0.00015 0.00458 0.00471 1.92041 A11 1.91481 0.00119 0.00021 0.00500 0.00519 1.91999 A12 1.91425 0.00123 0.00017 0.00517 0.00532 1.91957 A13 3.13999 0.00005 0.00021 0.00072 0.00094 3.14093 A14 3.14450 -0.00004 -0.00009 -0.00081 -0.00090 3.14360 D1 3.13823 0.00000 0.00001 0.00022 0.00023 3.13845 D2 1.04312 0.00002 -0.00001 0.00049 0.00048 1.04360 D3 -1.05034 0.00001 0.00001 0.00016 0.00017 -1.05017 D4 -1.05023 -0.00003 0.00000 -0.00007 -0.00008 -1.05031 D5 3.13784 -0.00001 -0.00002 0.00020 0.00018 3.13802 D6 1.04439 -0.00001 0.00000 -0.00013 -0.00013 1.04426 D7 1.04458 -0.00001 0.00001 -0.00012 -0.00011 1.04447 D8 -1.05053 0.00001 0.00000 0.00015 0.00015 -1.05038 D9 3.13920 0.00000 0.00001 -0.00018 -0.00017 3.13903 Item Value Threshold Converged? Maximum Force 0.003378 0.000450 NO RMS Force 0.001666 0.000300 NO Maximum Displacement 0.026161 0.001800 NO RMS Displacement 0.012667 0.001200 NO Predicted change in Energy=-3.215852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000001 0.001457 -0.000770 2 14 0 -1.639242 0.000444 0.002061 3 14 0 1.639241 0.000444 -0.002271 4 17 0 -2.331562 -1.756753 1.013425 5 17 0 -2.332505 1.753835 1.019295 6 17 0 -2.338670 0.003130 -2.022940 7 17 0 2.333299 1.753901 -1.018825 8 17 0 2.332354 -1.756629 -1.013280 9 17 0 2.337084 0.002943 2.023303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.639243 0.000000 3 Si 1.639244 3.278486 0.000000 4 Cl 3.091289 2.142406 4.459446 0.000000 5 Cl 3.090621 2.142373 4.460129 3.510594 0.000000 6 Cl 3.091690 2.142390 4.461714 3.509523 3.510015 7 Cl 3.090597 4.460707 2.142361 6.181882 5.091529 8 Cl 3.091266 4.460022 2.142394 5.085237 6.181880 9 Cl 3.091738 4.460560 2.142415 5.090446 5.087113 6 7 8 9 6 Cl 0.000000 7 Cl 5.089277 0.000000 8 Cl 5.092605 3.510535 0.000000 9 Cl 6.183426 3.510044 3.509552 0.000000 Stoichiometry Cl6OSi2 Framework group C1[X(Cl6OSi2)] Deg. of freedom 21 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 8 0 0.000000 -0.001230 -0.000825 2 14 0 1.639243 -0.000217 0.000212 3 14 0 -1.639243 -0.000217 -0.000531 4 17 0 2.332670 1.756964 1.010846 5 17 0 2.333620 -1.753625 1.016658 6 17 0 2.336453 -0.002870 -2.025554 7 17 0 -2.334414 -1.753657 -1.016353 8 17 0 -2.333462 1.756873 -1.010752 9 17 0 -2.334868 -0.002749 2.025806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5865173 0.2930976 0.2930542 Standard basis: LANL2DZ (5D, 7F) There are 73 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. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.6651978713 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1844. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-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 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=4779097. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921936530 A.U. after 11 cycles Convg = 0.3120D-09 -V/T = 2.5427 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1844. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000023 -0.000059227 0.000016251 2 14 -0.000977174 0.000021323 -0.000006178 3 14 0.000977156 0.000021355 -0.000013310 4 17 0.000194196 -0.000075125 0.000068289 5 17 0.000173433 0.000075480 0.000059357 6 17 0.000204423 0.000007920 -0.000101798 7 17 -0.000173649 0.000076780 -0.000057500 8 17 -0.000194429 -0.000076426 -0.000066475 9 17 -0.000203979 0.000007920 0.000101365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977174 RMS 0.000285027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000487251 RMS 0.000290428 Search for a local minimum. Step number 4 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.75D-04 DEPred=-3.22D-04 R= 8.55D-01 SS= 1.41D+00 RLast= 5.69D-02 DXNew= 8.4853D-01 1.7082D-01 Trust test= 8.55D-01 RLast= 5.69D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02987 0.03433 0.09001 0.09005 Eigenvalues --- 0.09979 0.11003 0.13014 0.13021 0.13034 Eigenvalues --- 0.13035 0.13035 0.15349 0.23064 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.45559 Eigenvalues --- 0.457231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00580669D-05 EMin= 2.29999857D-03 Quartic linear search produced a step of 0.04729. Iteration 1 RMS(Cart)= 0.00319646 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09772 0.00041 0.00009 0.00090 0.00098 3.09870 R2 3.09772 0.00041 0.00009 0.00090 0.00098 3.09870 R3 4.04856 0.00003 -0.00104 0.00079 -0.00025 4.04831 R4 4.04850 0.00003 -0.00104 0.00081 -0.00023 4.04826 R5 4.04853 0.00003 -0.00104 0.00079 -0.00025 4.04828 R6 4.04847 0.00003 -0.00105 0.00081 -0.00023 4.04824 R7 4.04854 0.00003 -0.00104 0.00079 -0.00025 4.04829 R8 4.04858 0.00003 -0.00104 0.00079 -0.00025 4.04833 A1 1.90125 -0.00045 -0.00025 -0.00181 -0.00207 1.89918 A2 1.90066 -0.00038 -0.00022 -0.00154 -0.00176 1.89889 A3 1.90164 -0.00049 -0.00026 -0.00193 -0.00219 1.89944 A4 1.92044 0.00039 0.00022 0.00152 0.00174 1.92218 A5 1.91956 0.00046 0.00025 0.00190 0.00215 1.92171 A6 1.91998 0.00043 0.00025 0.00175 0.00200 1.92198 A7 1.90064 -0.00038 -0.00022 -0.00154 -0.00176 1.89888 A8 1.90124 -0.00045 -0.00025 -0.00181 -0.00206 1.89917 A9 1.90166 -0.00049 -0.00026 -0.00193 -0.00220 1.89946 A10 1.92041 0.00040 0.00022 0.00155 0.00177 1.92218 A11 1.91999 0.00043 0.00025 0.00174 0.00198 1.92197 A12 1.91957 0.00046 0.00025 0.00189 0.00213 1.92171 A13 3.14093 0.00001 0.00004 0.00043 0.00048 3.14140 A14 3.14360 -0.00002 -0.00004 -0.00065 -0.00069 3.14291 D1 3.13845 0.00000 0.00001 0.00017 0.00018 3.13863 D2 1.04360 0.00001 0.00002 0.00032 0.00035 1.04394 D3 -1.05017 0.00001 0.00001 0.00009 0.00009 -1.05008 D4 -1.05031 -0.00001 0.00000 0.00007 0.00007 -1.05024 D5 3.13802 0.00000 0.00001 0.00022 0.00023 3.13826 D6 1.04426 -0.00001 -0.00001 -0.00001 -0.00002 1.04424 D7 1.04447 -0.00001 -0.00001 -0.00004 -0.00005 1.04442 D8 -1.05038 0.00000 0.00001 0.00011 0.00012 -1.05026 D9 3.13903 0.00000 -0.00001 -0.00012 -0.00013 3.13890 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.007630 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-5.617174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000001 0.000881 -0.000628 2 14 0 -1.639763 0.000391 0.002142 3 14 0 1.639762 0.000391 -0.002324 4 17 0 -2.328445 -1.757586 1.014351 5 17 0 -2.328885 1.754928 1.019956 6 17 0 -2.334632 0.003212 -2.024287 7 17 0 2.329527 1.755013 -1.019530 8 17 0 2.329085 -1.757483 -1.014251 9 17 0 2.333351 0.003025 2.024570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.639764 0.000000 3 Si 1.639764 3.279528 0.000000 4 Cl 3.089343 2.142273 4.457666 0.000000 5 Cl 3.089009 2.142249 4.457983 3.512519 0.000000 6 Cl 3.089612 2.142257 4.459164 3.511947 3.512257 7 Cl 3.088987 4.458449 2.142237 6.178327 5.085302 8 Cl 3.089322 4.458130 2.142261 5.080139 6.178326 9 Cl 3.089654 4.458234 2.142282 5.084549 5.080833 6 7 8 9 6 Cl 0.000000 7 Cl 5.082590 0.000000 8 Cl 5.086303 3.512500 0.000000 9 Cl 6.179264 3.512267 3.511956 0.000000 Stoichiometry Cl6OSi2 Framework group C1[X(Cl6OSi2)] Deg. of freedom 21 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 8 0 0.000000 -0.000614 -0.000673 2 14 0 1.639764 -0.000124 0.000068 3 14 0 -1.639764 -0.000124 -0.000340 4 17 0 2.329699 1.757980 1.011203 5 17 0 2.330146 -1.754533 1.017248 6 17 0 2.332125 -0.003200 -2.027219 7 17 0 -2.330787 -1.754874 -1.016470 8 17 0 -2.330338 1.757623 -1.011633 9 17 0 -2.330844 -0.002503 2.027411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5857837 0.2935774 0.2935549 Standard basis: LANL2DZ (5D, 7F) There are 73 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. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.7214583360 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1844. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) 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) 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=4779097. SCF Done: E(RB3LYP) = -172.921943332 A.U. after 9 cycles Convg = 0.4148D-09 -V/T = 2.5427 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1844. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000018 -0.000027673 0.000012641 2 14 -0.000218342 0.000006327 -0.000002812 3 14 0.000218330 0.000006348 -0.000009458 4 17 0.000029564 -0.000044244 0.000039771 5 17 0.000018516 0.000046105 0.000034086 6 17 0.000032547 0.000005636 -0.000059916 7 17 -0.000018469 0.000046869 -0.000033757 8 17 -0.000029537 -0.000045015 -0.000039467 9 17 -0.000032627 0.000005646 0.000058912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218342 RMS 0.000067184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137727 RMS 0.000070525 Search for a local minimum. Step number 5 out of a maximum of 41 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 3 4 5 DE= -6.80D-06 DEPred=-5.62D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 7.13D-03 DXNew= 8.4853D-01 2.1405D-02 Trust test= 1.21D+00 RLast= 7.13D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00230 0.02996 0.03431 0.09029 0.09035 Eigenvalues --- 0.10002 0.11015 0.13014 0.13021 0.13034 Eigenvalues --- 0.13035 0.13035 0.16108 0.18075 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25046 0.44642 Eigenvalues --- 0.457231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.44302496D-07. DIIS coeffs: 1.27505 -0.27505 Iteration 1 RMS(Cart)= 0.00085703 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09870 0.00014 0.00027 0.00014 0.00041 3.09911 R2 3.09870 0.00014 0.00027 0.00014 0.00041 3.09911 R3 4.04831 0.00004 -0.00007 0.00029 0.00022 4.04853 R4 4.04826 0.00005 -0.00006 0.00031 0.00024 4.04851 R5 4.04828 0.00005 -0.00007 0.00031 0.00024 4.04852 R6 4.04824 0.00005 -0.00006 0.00031 0.00025 4.04849 R7 4.04829 0.00005 -0.00007 0.00029 0.00022 4.04851 R8 4.04833 0.00005 -0.00007 0.00030 0.00023 4.04856 A1 1.89918 -0.00010 -0.00057 0.00000 -0.00057 1.89862 A2 1.89889 -0.00006 -0.00049 0.00009 -0.00040 1.89849 A3 1.89944 -0.00012 -0.00060 -0.00005 -0.00065 1.89879 A4 1.92218 0.00007 0.00048 -0.00008 0.00040 1.92257 A5 1.92171 0.00011 0.00059 0.00007 0.00066 1.92236 A6 1.92198 0.00009 0.00055 -0.00003 0.00052 1.92250 A7 1.89888 -0.00006 -0.00048 0.00009 -0.00040 1.89848 A8 1.89917 -0.00010 -0.00057 0.00000 -0.00057 1.89861 A9 1.89946 -0.00012 -0.00060 -0.00005 -0.00065 1.89881 A10 1.92218 0.00007 0.00049 -0.00008 0.00041 1.92259 A11 1.92197 0.00009 0.00054 -0.00003 0.00051 1.92249 A12 1.92171 0.00011 0.00059 0.00006 0.00065 1.92236 A13 3.14140 0.00000 0.00013 0.00001 0.00015 3.14155 A14 3.14291 -0.00002 -0.00019 -0.00036 -0.00055 3.14237 D1 3.13863 0.00000 0.00005 0.00008 0.00013 3.13876 D2 1.04394 0.00001 0.00009 0.00018 0.00027 1.04421 D3 -1.05008 0.00000 0.00003 0.00006 0.00009 -1.04999 D4 -1.05024 0.00000 0.00002 0.00009 0.00011 -1.05013 D5 3.13826 0.00000 0.00006 0.00019 0.00025 3.13851 D6 1.04424 0.00000 -0.00001 0.00008 0.00007 1.04431 D7 1.04442 0.00000 -0.00001 0.00002 0.00001 1.04443 D8 -1.05026 0.00000 0.00003 0.00012 0.00015 -1.05011 D9 3.13890 0.00000 -0.00004 0.00001 -0.00003 3.13887 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.002367 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-3.949338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000001 0.000594 -0.000402 2 14 0 -1.639977 0.000354 0.002216 3 14 0 1.639977 0.000355 -0.002336 4 17 0 -2.327912 -1.757836 1.014808 5 17 0 -2.328161 1.755364 1.020117 6 17 0 -2.333379 0.003206 -2.024852 7 17 0 2.328562 1.755460 -1.019781 8 17 0 2.328312 -1.757742 -1.014798 9 17 0 2.332579 0.003019 2.025026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.639979 0.000000 3 Si 1.639979 3.279957 0.000000 4 Cl 3.088997 2.142389 4.457573 0.000000 5 Cl 3.088852 2.142377 4.457756 3.513205 0.000000 6 Cl 3.089184 2.142386 4.458491 3.512952 3.513107 7 Cl 3.088833 4.458046 2.142367 6.177827 5.083921 8 Cl 3.088978 4.457862 2.142379 5.079342 6.177826 9 Cl 3.089222 4.457912 2.142406 5.083437 5.079671 6 7 8 9 6 Cl 0.000000 7 Cl 5.080773 0.000000 8 Cl 5.084537 3.513206 0.000000 9 Cl 6.178404 3.513106 3.512952 0.000000 Stoichiometry Cl6OSi2 Framework group C1[X(Cl6OSi2)] Deg. of freedom 21 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 8 0 0.000000 -0.000307 -0.000431 2 14 0 1.639979 -0.000067 0.000016 3 14 0 -1.639979 -0.000067 -0.000194 4 17 0 2.329253 1.758230 1.011513 5 17 0 2.329509 -1.754970 1.017190 6 17 0 2.330697 -0.003132 -2.027967 7 17 0 -2.329910 -1.755278 -1.016543 8 17 0 -2.329653 1.757924 -1.011928 9 17 0 -2.329897 -0.002519 2.028083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5855013 0.2936684 0.2936586 Standard basis: LANL2DZ (5D, 7F) There are 73 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. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.7219230431 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1844. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) 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) 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=4779097. SCF Done: E(RB3LYP) = -172.921943728 A.U. after 8 cycles Convg = 0.7914D-09 -V/T = 2.5427 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1844. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000019 -0.000012033 0.000008331 2 14 -0.000008129 0.000002130 -0.000000832 3 14 0.000008120 0.000002136 -0.000005063 4 17 0.000000263 0.000001504 0.000006325 5 17 -0.000004503 -0.000000463 0.000003097 6 17 -0.000000646 0.000002839 -0.000001580 7 17 0.000004860 0.000000176 -0.000003542 8 17 0.000000077 0.000000865 -0.000006769 9 17 -0.000000060 0.000002846 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012033 RMS 0.000004538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014736 RMS 0.000006351 Search for a local minimum. Step number 6 out of a maximum of 41 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 3 4 5 6 DE= -3.96D-07 DEPred=-3.95D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.17D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00230 0.02997 0.03388 0.09015 0.09045 Eigenvalues --- 0.10006 0.11012 0.13013 0.13021 0.13033 Eigenvalues --- 0.13034 0.13035 0.15451 0.18115 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25306 0.44083 Eigenvalues --- 0.457231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.10719 -0.13517 0.02798 Iteration 1 RMS(Cart)= 0.00015154 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09911 0.00001 0.00002 0.00002 0.00003 3.09915 R2 3.09911 0.00001 0.00002 0.00002 0.00003 3.09915 R3 4.04853 0.00000 0.00003 -0.00003 0.00001 4.04853 R4 4.04851 0.00000 0.00003 -0.00002 0.00001 4.04852 R5 4.04852 0.00000 0.00003 -0.00001 0.00002 4.04854 R6 4.04849 0.00000 0.00003 -0.00001 0.00002 4.04851 R7 4.04851 0.00000 0.00003 -0.00002 0.00001 4.04852 R8 4.04856 0.00000 0.00003 -0.00002 0.00001 4.04857 A1 1.89862 0.00000 0.00000 0.00000 -0.00001 1.89861 A2 1.89849 0.00001 0.00001 0.00004 0.00005 1.89854 A3 1.89879 -0.00001 -0.00001 -0.00003 -0.00003 1.89876 A4 1.92257 -0.00001 -0.00001 -0.00004 -0.00004 1.92253 A5 1.92236 0.00001 0.00001 0.00004 0.00005 1.92241 A6 1.92250 0.00000 0.00000 -0.00001 -0.00001 1.92248 A7 1.89848 0.00001 0.00001 0.00005 0.00005 1.89853 A8 1.89861 0.00000 0.00000 0.00000 0.00000 1.89860 A9 1.89881 -0.00001 -0.00001 -0.00003 -0.00004 1.89878 A10 1.92259 -0.00001 -0.00001 -0.00004 -0.00004 1.92254 A11 1.92249 0.00000 0.00000 -0.00001 -0.00001 1.92248 A12 1.92236 0.00001 0.00001 0.00004 0.00005 1.92240 A13 3.14155 0.00000 0.00000 0.00002 0.00002 3.14156 A14 3.14237 -0.00001 -0.00004 -0.00023 -0.00027 3.14209 D1 3.13876 0.00000 0.00001 0.00008 0.00009 3.13885 D2 1.04421 0.00000 0.00002 0.00014 0.00016 1.04437 D3 -1.04999 0.00000 0.00001 0.00007 0.00008 -1.04991 D4 -1.05013 0.00000 0.00001 0.00009 0.00010 -1.05003 D5 3.13851 0.00000 0.00002 0.00015 0.00017 3.13868 D6 1.04431 0.00000 0.00001 0.00008 0.00009 1.04440 D7 1.04443 0.00000 0.00000 0.00005 0.00005 1.04448 D8 -1.05011 0.00000 0.00001 0.00011 0.00012 -1.04999 D9 3.13887 0.00000 0.00000 0.00004 0.00004 3.13891 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-3.555557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.64 -DE/DX = 0.0 ! ! R2 R(1,3) 1.64 -DE/DX = 0.0 ! ! R3 R(2,4) 2.1424 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1424 -DE/DX = 0.0 ! ! R5 R(2,6) 2.1424 -DE/DX = 0.0 ! ! R6 R(3,7) 2.1424 -DE/DX = 0.0 ! ! R7 R(3,8) 2.1424 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1424 -DE/DX = 0.0 ! ! A1 A(1,2,4) 108.7827 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.7756 -DE/DX = 0.0 ! ! A3 A(1,2,6) 108.7929 -DE/DX = 0.0 ! ! A4 A(4,2,5) 110.1554 -DE/DX = 0.0 ! ! A5 A(4,2,6) 110.1433 -DE/DX = 0.0 ! ! A6 A(5,2,6) 110.1509 -DE/DX = 0.0 ! ! A7 A(1,3,7) 108.775 -DE/DX = 0.0 ! ! A8 A(1,3,8) 108.7822 -DE/DX = 0.0 ! ! A9 A(1,3,9) 108.794 -DE/DX = 0.0 ! ! A10 A(7,3,8) 110.1562 -DE/DX = 0.0 ! ! A11 A(7,3,9) 110.1505 -DE/DX = 0.0 ! ! A12 A(8,3,9) 110.1429 -DE/DX = 0.0 ! ! A13 L(2,1,3,8,-1) 179.9974 -DE/DX = 0.0 ! ! A14 L(2,1,3,8,-2) 180.0443 -DE/DX = 0.0 ! ! D1 D(4,2,3,7) 179.8377 -DE/DX = 0.0 ! ! D2 D(4,2,3,8) 59.8291 -DE/DX = 0.0 ! ! D3 D(4,2,3,9) -60.1598 -DE/DX = 0.0 ! ! D4 D(5,2,3,7) -60.168 -DE/DX = 0.0 ! ! D5 D(5,2,3,8) 179.8233 -DE/DX = 0.0 ! ! D6 D(5,2,3,9) 59.8345 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 59.8417 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) -60.167 -DE/DX = 0.0 ! ! D9 D(6,2,3,9) 179.8441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000001 0.000594 -0.000402 2 14 0 -1.639977 0.000354 0.002216 3 14 0 1.639977 0.000355 -0.002336 4 17 0 -2.327912 -1.757836 1.014808 5 17 0 -2.328161 1.755364 1.020117 6 17 0 -2.333379 0.003206 -2.024852 7 17 0 2.328562 1.755460 -1.019781 8 17 0 2.328312 -1.757742 -1.014798 9 17 0 2.332579 0.003019 2.025026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.639979 0.000000 3 Si 1.639979 3.279957 0.000000 4 Cl 3.088997 2.142389 4.457573 0.000000 5 Cl 3.088852 2.142377 4.457756 3.513205 0.000000 6 Cl 3.089184 2.142386 4.458491 3.512952 3.513107 7 Cl 3.088833 4.458046 2.142367 6.177827 5.083921 8 Cl 3.088978 4.457862 2.142379 5.079342 6.177826 9 Cl 3.089222 4.457912 2.142406 5.083437 5.079671 6 7 8 9 6 Cl 0.000000 7 Cl 5.080773 0.000000 8 Cl 5.084537 3.513206 0.000000 9 Cl 6.178404 3.513106 3.512952 0.000000 Stoichiometry Cl6OSi2 Framework group C1[X(Cl6OSi2)] Deg. of freedom 21 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 8 0 0.000000 -0.000307 -0.000431 2 14 0 1.639979 -0.000067 0.000016 3 14 0 -1.639979 -0.000067 -0.000194 4 17 0 2.329253 1.758230 1.011513 5 17 0 2.329509 -1.754970 1.017190 6 17 0 2.330697 -0.003132 -2.027967 7 17 0 -2.329910 -1.755278 -1.016543 8 17 0 -2.329653 1.757924 -1.011928 9 17 0 -2.329897 -0.002519 2.028083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5855013 0.2936684 0.2936586 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23310 -1.09771 -0.90223 -0.89220 -0.86476 Alpha occ. eigenvalues -- -0.86476 -0.86412 -0.86412 -0.68528 -0.54808 Alpha occ. eigenvalues -- -0.51825 -0.50370 -0.50369 -0.45980 -0.45979 Alpha occ. eigenvalues -- -0.41384 -0.41384 -0.39702 -0.38493 -0.38198 Alpha occ. eigenvalues -- -0.38197 -0.37992 -0.37992 -0.36707 -0.36707 Alpha occ. eigenvalues -- -0.36385 -0.36384 -0.35930 -0.35898 Alpha virt. eigenvalues -- -0.12324 -0.10292 -0.02949 -0.02948 -0.01019 Alpha virt. eigenvalues -- 0.01103 0.01104 0.05394 0.21129 0.21129 Alpha virt. eigenvalues -- 0.28183 0.30961 0.30963 0.39091 0.55014 Alpha virt. eigenvalues -- 0.55018 0.64142 0.64143 0.66340 0.67213 Alpha virt. eigenvalues -- 0.68579 0.68581 0.68982 0.68984 0.71647 Alpha virt. eigenvalues -- 0.72013 0.74256 0.74284 0.74285 0.76236 Alpha virt. eigenvalues -- 0.76238 0.77073 0.82339 0.82341 0.90335 Alpha virt. eigenvalues -- 1.43643 4.33559 6.92878 6.92906 7.00621 Alpha virt. eigenvalues -- 7.00628 7.53686 10.66290 12.47117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 9.000636 0.103783 0.103783 -0.036056 -0.036068 -0.036036 2 Si 0.103783 2.099035 -0.102757 0.260932 0.260943 0.260925 3 Si 0.103783 -0.102757 2.099035 -0.004596 -0.004596 -0.004594 4 Cl -0.036056 0.260932 -0.004596 7.057191 -0.032925 -0.032943 5 Cl -0.036068 0.260943 -0.004596 -0.032925 7.057176 -0.032932 6 Cl -0.036036 0.260925 -0.004594 -0.032943 -0.032932 7.057165 7 Cl -0.036069 -0.004595 0.260948 -0.000001 0.000032 0.000033 8 Cl -0.036057 -0.004595 0.260938 0.000033 -0.000001 0.000032 9 Cl -0.036034 -0.004594 0.260914 0.000032 0.000033 -0.000001 7 8 9 1 O -0.036069 -0.036057 -0.036034 2 Si -0.004595 -0.004595 -0.004594 3 Si 0.260948 0.260938 0.260914 4 Cl -0.000001 0.000033 0.000032 5 Cl 0.000032 -0.000001 0.000033 6 Cl 0.000033 0.000032 -0.000001 7 Cl 7.057165 -0.032925 -0.032932 8 Cl -0.032925 7.057180 -0.032943 9 Cl -0.032932 -0.032943 7.057187 Mulliken atomic charges: 1 1 O -0.991885 2 Si 1.130923 3 Si 1.130923 4 Cl -0.211668 5 Cl -0.211663 6 Cl -0.211650 7 Cl -0.211657 8 Cl -0.211662 9 Cl -0.211662 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.991885 2 Si 1.130923 3 Si 1.130923 4 Cl -0.211668 5 Cl -0.211663 6 Cl -0.211650 7 Cl -0.211657 8 Cl -0.211662 9 Cl -0.211662 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1747.8295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.7299 YY= -107.4332 ZZ= -107.4313 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1984 YY= 0.0982 ZZ= 0.1002 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0262 ZZZ= -0.0019 XYY= 0.0007 XXY= -0.0003 XXZ= 0.0028 XZZ= -0.0007 YZZ= 0.0253 YYZ= -0.0006 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2909.6502 YYYY= -1008.0436 ZZZZ= -1007.9240 XXXY= 0.0000 XXXZ= 0.0110 YYYX= -0.0038 YYYZ= 0.0000 ZZZX= 8.2558 ZZZY= 0.0000 XXYY= -677.5864 XXZZ= -677.5629 YYZZ= -335.9968 XXYZ= 0.0000 YYXZ= -8.2777 ZZXY= 0.0037 N-N= 2.297219230431D+02 E-N=-8.317115804874D+02 KE= 1.120890308360D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\LANL2DZ\Cl6O1Si2\SCAN-USER-1\30-Oct-2 009\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver= 9\\Si_opt_cl_3\\0,1\O,-0.000000742,0.0005941606,-0.0004020021\Si,-1.63 99773035,0.000354015,0.0022155108\Si,1.6399768043,0.0003545339,-0.0023 356087\Cl,-2.3279118355,-1.7578364828,1.0148081634\Cl,-2.3281613475,1. 7553640877,1.0201168495\Cl,-2.3333792996,0.0032063081,-2.0248517165\Cl ,2.328561738,1.7554595731,-1.0197809342\Cl,2.3283116128,-1.7577424215, -1.0147976386\Cl,2.3325792496,0.0030192259,2.025026253\\Version=EM64L- G09RevA.02\State=1-A\HF=-172.9219437\RMSD=7.914e-10\RMSF=4.538e-06\Dip ole=-0.0000003,0.0000213,-0.0000396\Quadrupole=-0.1474973,0.0730365,0. 0744608,-0.0000003,0.0001366,0.0000002\PG=C01 [X(Cl6O1Si2)]\\@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 3 minutes 8.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 15:45:19 2009.