Entering Link 1 = C:\G09W\l1.exe PID= 3276. 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: IA32W-G09RevB.01 12-Aug-2010 01-Nov-2010 ****************************************** %chk=F:\Computational Lab\Module 2\Si-Si-SiInput.chk ------------------------------------------------- # opt=maxcycle=50 b3lyp/lanl2dz geom=connectivity ------------------------------------------------- 1/6=50,14=-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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -6.23752 0.02133 1.20025 Si -5.4575 1.1244 3.11085 Si -3.1175 1.124 3.11107 Cl -2.39749 2.14226 4.87468 Cl -2.39717 2.14198 1.34742 Cl -2.39785 -0.91258 3.11129 Cl -6.17716 3.16099 3.11066 Cl -6.17784 0.10641 4.87449 Cl -8.39752 0.02135 1.20025 Cl -5.51754 -2.01515 1.20025 Cl -5.5175 1.03955 -0.56338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.34 estimate D2E/DX2 ! ! R2 R(1,9) 2.16 estimate D2E/DX2 ! ! R3 R(1,10) 2.16 estimate D2E/DX2 ! ! R4 R(1,11) 2.16 estimate D2E/DX2 ! ! R5 R(2,3) 2.34 estimate D2E/DX2 ! ! R6 R(2,7) 2.16 estimate D2E/DX2 ! ! R7 R(2,8) 2.16 estimate D2E/DX2 ! ! R8 R(3,4) 2.16 estimate D2E/DX2 ! ! R9 R(3,5) 2.16 estimate D2E/DX2 ! ! R10 R(3,6) 2.16 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4713 estimate D2E/DX2 ! ! A4 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4713 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4713 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 179.9889 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0111 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 59.9889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.9889 estimate D2E/DX2 ! ! D5 D(10,1,2,7) 179.9889 estimate D2E/DX2 ! ! D6 D(10,1,2,8) -60.0111 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -60.0111 estimate D2E/DX2 ! ! D8 D(11,1,2,7) 59.9889 estimate D2E/DX2 ! ! D9 D(11,1,2,8) 179.9889 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.9992 estimate D2E/DX2 ! ! D11 D(1,2,3,5) 59.9992 estimate D2E/DX2 ! ! D12 D(1,2,3,6) -60.0008 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 59.9992 estimate D2E/DX2 ! ! D14 D(7,2,3,5) -60.0008 estimate D2E/DX2 ! ! D15 D(7,2,3,6) 179.9992 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -60.0008 estimate D2E/DX2 ! ! D17 D(8,2,3,5) 179.9992 estimate D2E/DX2 ! ! D18 D(8,2,3,6) 59.9992 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -6.237517 0.021327 1.200250 2 14 0 -5.457503 1.124404 3.110853 3 14 0 -3.117503 1.124005 3.111066 4 17 0 -2.397491 2.142255 4.874685 5 17 0 -2.397169 2.141977 1.347419 6 17 0 -2.397849 -0.912585 3.111293 7 17 0 -6.177156 3.160994 3.110655 8 17 0 -6.177838 0.106407 4.874485 9 17 0 -8.397517 0.021354 1.200250 10 17 0 -5.517541 -2.015149 1.200250 11 17 0 -5.517504 1.039552 -0.563383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.340000 0.000000 3 Si 3.821204 2.340000 0.000000 4 Cl 5.722377 3.675704 2.160000 0.000000 5 Cl 4.389429 3.675704 2.160000 3.527265 0.000000 6 Cl 4.389456 3.675705 2.160000 3.527265 3.527265 7 Cl 3.675704 2.160000 3.675704 4.293658 4.293682 8 Cl 3.675705 2.160000 3.675704 4.293681 5.556726 9 Cl 2.160000 3.675704 5.722377 7.348469 6.365758 10 Cl 2.160000 3.675704 4.389270 6.365547 5.200008 11 Cl 2.160000 3.675705 4.389614 6.365769 3.821387 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.556726 0.000000 8 Cl 4.293659 3.527265 0.000000 9 Cl 6.365558 4.293831 4.293508 0.000000 10 Cl 3.821022 5.556725 4.293832 3.527265 0.000000 11 Cl 5.200608 4.293508 5.556727 3.527265 3.527265 11 11 Cl 0.000000 Stoichiometry Cl8Si3 Framework group C1[X(Cl8Si3)] Deg. of freedom 27 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 14 0 1.910602 -0.364314 0.000000 2 14 0 0.000000 0.986685 0.000000 3 14 0 -1.910602 -0.364315 0.000000 4 17 0 -3.674234 0.882762 0.000031 5 17 0 -1.910587 -1.611413 1.763618 6 17 0 -1.910618 -1.611370 -1.763647 7 17 0 0.000000 2.233761 1.763633 8 17 0 -0.000001 2.233763 -1.763632 9 17 0 3.674235 0.882762 -0.000395 10 17 0 1.910404 -1.611669 -1.763436 11 17 0 1.910800 -1.611113 1.763829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3475947 0.2186258 0.2054100 Standard basis: LANL2DZ (5D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 88 basis functions, 132 primitive gaussians, 88 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 285.1237432913 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2032. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8705577. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -131.466410258 A.U. after 13 cycles Convg = 0.4850D-08 -V/T = 3.6373 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90117 -0.89649 -0.88721 -0.86766 -0.86412 Alpha occ. eigenvalues -- -0.86351 -0.86314 -0.86233 -0.64807 -0.58944 Alpha occ. eigenvalues -- -0.54245 -0.47264 -0.47260 -0.46872 -0.45945 Alpha occ. eigenvalues -- -0.45245 -0.45126 -0.44643 -0.39538 -0.38917 Alpha occ. eigenvalues -- -0.38915 -0.38355 -0.38306 -0.38079 -0.37663 Alpha occ. eigenvalues -- -0.37527 -0.37403 -0.36749 -0.36729 -0.36501 Alpha occ. eigenvalues -- -0.36437 -0.36189 -0.35761 -0.33777 Alpha virt. eigenvalues -- -0.13622 -0.12083 -0.12000 -0.10981 -0.05672 Alpha virt. eigenvalues -- -0.05274 -0.04896 0.00711 0.01280 0.02546 Alpha virt. eigenvalues -- 0.23490 0.24017 0.26580 0.26829 0.27208 Alpha virt. eigenvalues -- 0.27777 0.29014 0.33463 0.37285 0.60876 Alpha virt. eigenvalues -- 0.61462 0.64323 0.64656 0.67007 0.67841 Alpha virt. eigenvalues -- 0.68244 0.68326 0.69467 0.69543 0.69912 Alpha virt. eigenvalues -- 0.70470 0.70771 0.71158 0.72093 0.73717 Alpha virt. eigenvalues -- 0.73869 0.74820 0.75408 0.76444 0.76917 Alpha virt. eigenvalues -- 0.77686 0.79047 0.84452 4.35132 6.12279 Alpha virt. eigenvalues -- 6.27539 6.66220 6.75413 6.80305 7.23661 Alpha virt. eigenvalues -- 7.64171 10.48927 12.98313 14.05551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.926800 -0.028936 -0.056000 0.000648 0.001985 0.001983 2 Si -0.028936 3.399084 -0.028936 -0.031291 -0.033401 -0.033400 3 Si -0.056000 -0.028936 2.926800 0.206353 0.196873 0.196876 4 Cl 0.000648 -0.031291 0.206353 7.089704 -0.028986 -0.028986 5 Cl 0.001985 -0.033401 0.196873 -0.028986 7.099844 -0.028626 6 Cl 0.001983 -0.033400 0.196876 -0.028986 -0.028626 7.099843 7 Cl -0.029061 0.213399 -0.029061 0.000294 0.000314 0.000095 8 Cl -0.029061 0.213399 -0.029061 0.000294 0.000095 0.000314 9 Cl 0.206353 -0.031291 0.000648 0.000000 -0.000001 -0.000001 10 Cl 0.196873 -0.033401 0.001985 -0.000001 -0.000043 -0.001576 11 Cl 0.196876 -0.033400 0.001983 -0.000001 -0.001573 -0.000042 7 8 9 10 11 1 Si -0.029061 -0.029061 0.206353 0.196873 0.196876 2 Si 0.213399 0.213399 -0.031291 -0.033401 -0.033400 3 Si -0.029061 -0.029061 0.000648 0.001985 0.001983 4 Cl 0.000294 0.000294 0.000000 -0.000001 -0.000001 5 Cl 0.000314 0.000095 -0.000001 -0.000043 -0.001573 6 Cl 0.000095 0.000314 -0.000001 -0.001576 -0.000042 7 Cl 7.076709 -0.028754 0.000294 0.000095 0.000314 8 Cl -0.028754 7.076707 0.000294 0.000314 0.000095 9 Cl 0.000294 0.000294 7.089704 -0.028986 -0.028986 10 Cl 0.000095 0.000314 -0.028986 7.099846 -0.028626 11 Cl 0.000314 0.000095 -0.028986 -0.028626 7.099840 Mulliken atomic charges: 1 1 Si 0.611539 2 Si 0.428176 3 Si 0.611539 4 Cl -0.208028 5 Cl -0.206482 6 Cl -0.206479 7 Cl -0.204638 8 Cl -0.204638 9 Cl -0.208028 10 Cl -0.206482 11 Cl -0.206480 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.611539 2 Si 0.428176 3 Si 0.611539 4 Cl -0.208028 5 Cl -0.206482 6 Cl -0.206479 7 Cl -0.204638 8 Cl -0.204638 9 Cl -0.208028 10 Cl -0.206482 11 Cl -0.206480 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2494.4169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2013 Z= 0.0000 Tot= 0.2013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.3826 YY= -142.4868 ZZ= -141.7644 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8380 YY= 0.0578 ZZ= 0.7802 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.8028 ZZZ= -0.0017 XYY= 0.0000 XXY= -3.6880 XXZ= 0.0006 XZZ= 0.0000 YZZ= 2.7145 YYZ= 0.0010 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3861.7061 YYYY= -1869.9005 ZZZZ= -1504.2720 XXXY= 0.0001 XXXZ= 0.0031 YYYX= 0.0001 YYYZ= -0.0007 ZZZX= -0.0030 ZZZY= 0.0005 XXYY= -942.3869 XXZZ= -895.4822 YYZZ= -571.5345 XXYZ= 0.0024 YYXZ= 0.0019 ZZXY= 0.0000 N-N= 2.851237432913D+02 E-N=-8.315655775592D+02 KE= 4.984827301626D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2032. 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 14 -0.007060106 -0.001949417 -0.003378952 2 14 0.000442324 -0.000312571 -0.000541845 3 14 0.006031315 0.002676805 0.004639054 4 17 0.000284505 -0.000808939 -0.001400847 5 17 0.000247721 -0.000727341 0.001721137 6 17 0.000249841 0.001854969 0.000231631 7 17 0.000332842 -0.000236203 -0.000407309 8 17 0.000333131 -0.000235082 -0.000408181 9 17 0.001430290 -0.000403579 -0.000699370 10 17 -0.001146678 0.001361321 -0.000623280 11 17 -0.001145186 -0.001219963 0.000867963 ------------------------------------------------------------------- Cartesian Forces: Max 0.007060106 RMS 0.002139049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019146762 RMS 0.003822976 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00240 0.00240 0.05900 0.07071 0.08852 Eigenvalues --- 0.08852 0.08852 0.08852 0.11892 0.13294 Eigenvalues --- 0.13294 0.18247 0.21232 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21232 0.21232 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-3.26087867D-03 EMin= 2.40368785D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09848687 RMS(Int)= 0.00136610 Iteration 2 RMS(Cart)= 0.00183389 RMS(Int)= 0.00014112 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00014112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42196 0.00681 0.00000 0.05002 0.05002 4.47198 R2 4.08181 -0.00143 0.00000 -0.00663 -0.00663 4.07517 R3 4.08181 -0.00167 0.00000 -0.00773 -0.00773 4.07408 R4 4.08181 -0.00167 0.00000 -0.00773 -0.00773 4.07408 R5 4.42196 0.00681 0.00000 0.05002 0.05002 4.47198 R6 4.08181 -0.00033 0.00000 -0.00155 -0.00155 4.08026 R7 4.08181 -0.00033 0.00000 -0.00155 -0.00155 4.08026 R8 4.08181 -0.00143 0.00000 -0.00663 -0.00663 4.07517 R9 4.08181 -0.00167 0.00000 -0.00773 -0.00773 4.07408 R10 4.08181 -0.00167 0.00000 -0.00773 -0.00773 4.07408 A1 1.91063 0.00148 0.00000 0.00489 0.00488 1.91551 A2 1.91063 0.00183 0.00000 0.00769 0.00766 1.91829 A3 1.91063 0.00182 0.00000 0.00767 0.00764 1.91827 A4 1.91063 -0.00182 0.00000 -0.00812 -0.00814 1.90249 A5 1.91063 -0.00182 0.00000 -0.00812 -0.00813 1.90250 A6 1.91063 -0.00149 0.00000 -0.00401 -0.00405 1.90658 A7 1.91063 0.01915 0.00000 0.08736 0.08730 1.99794 A8 1.91063 -0.00567 0.00000 -0.01944 -0.01966 1.89097 A9 1.91063 -0.00566 0.00000 -0.01942 -0.01965 1.89099 A10 1.91063 -0.00567 0.00000 -0.01943 -0.01966 1.89098 A11 1.91063 -0.00567 0.00000 -0.01942 -0.01965 1.89099 A12 1.91063 0.00351 0.00000 -0.00965 -0.01041 1.90022 A13 1.91063 0.00148 0.00000 0.00489 0.00488 1.91551 A14 1.91063 0.00182 0.00000 0.00767 0.00764 1.91827 A15 1.91063 0.00183 0.00000 0.00769 0.00766 1.91829 A16 1.91063 -0.00182 0.00000 -0.00812 -0.00813 1.90250 A17 1.91063 -0.00182 0.00000 -0.00813 -0.00814 1.90249 A18 1.91063 -0.00149 0.00000 -0.00401 -0.00405 1.90658 D1 3.14140 0.00000 0.00000 0.00009 0.00009 3.14149 D2 -1.04739 0.00132 0.00000 0.01789 0.01779 -1.02960 D3 1.04700 -0.00132 0.00000 -0.01773 -0.01763 1.02938 D4 1.04700 0.00021 0.00000 0.00234 0.00235 1.04935 D5 3.14140 0.00152 0.00000 0.02013 0.02004 -3.12174 D6 -1.04739 -0.00111 0.00000 -0.01548 -0.01537 -1.06276 D7 -1.04739 -0.00021 0.00000 -0.00216 -0.00217 -1.04956 D8 1.04700 0.00111 0.00000 0.01563 0.01553 1.06253 D9 3.14140 -0.00152 0.00000 -0.01998 -0.01989 3.12151 D10 3.14158 0.00000 0.00000 -0.00010 -0.00010 3.14147 D11 1.04718 0.00021 0.00000 0.00215 0.00216 1.04934 D12 -1.04721 -0.00021 0.00000 -0.00235 -0.00236 -1.04957 D13 1.04718 -0.00132 0.00000 -0.01790 -0.01780 1.02938 D14 -1.04721 -0.00111 0.00000 -0.01564 -0.01554 -1.06275 D15 3.14158 -0.00152 0.00000 -0.02014 -0.02005 3.12152 D16 -1.04721 0.00132 0.00000 0.01772 0.01762 -1.02959 D17 3.14158 0.00152 0.00000 0.01997 0.01988 -3.12173 D18 1.04718 0.00111 0.00000 0.01547 0.01536 1.06255 Item Value Threshold Converged? Maximum Force 0.019147 0.000450 NO RMS Force 0.003823 0.000300 NO Maximum Displacement 0.239127 0.001800 NO RMS Displacement 0.098726 0.001200 NO Predicted change in Energy=-1.656260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -6.305479 0.000648 1.164383 2 14 0 -5.420033 1.097854 3.064992 3 14 0 -3.055815 1.149141 3.154606 4 17 0 -2.416327 2.179044 4.938086 5 17 0 -2.278027 2.182780 1.429905 6 17 0 -2.278578 -0.861514 3.188105 7 17 0 -6.144739 3.131760 3.074596 8 17 0 -6.145348 0.089563 4.831155 9 17 0 -8.460347 0.042588 1.236711 10 17 0 -5.644082 -2.050955 1.126489 11 17 0 -5.643813 0.993632 -0.631204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.366472 0.000000 3 Si 3.979993 2.366472 0.000000 4 Cl 5.840527 3.701311 2.156489 0.000000 5 Cl 4.588309 3.704426 2.155912 3.510907 0.000000 6 Cl 4.588541 3.704459 2.155911 3.510898 3.515536 7 Cl 3.671323 2.159181 3.671326 4.275666 4.307787 8 Cl 3.671343 2.159181 3.671340 4.275859 5.559337 9 Cl 2.156489 3.701312 5.840527 7.402351 6.545138 10 Cl 2.155912 3.704455 4.588355 6.545194 5.417278 11 Cl 2.155911 3.704430 4.588494 6.545140 4.121985 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.559345 0.000000 8 Cl 4.307675 3.512899 0.000000 9 Cl 6.545197 4.275844 4.275681 0.000000 10 Cl 4.122092 5.559344 4.307857 3.510900 0.000000 11 Cl 5.417886 4.307606 5.559338 3.510905 3.515536 11 11 Cl 0.000000 Stoichiometry Cl8Si3 Framework group C1[X(Cl8Si3)] Deg. of freedom 27 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 14 0 1.989997 -0.359791 -0.000007 2 14 0 0.000000 0.920873 -0.000012 3 14 0 -1.989996 -0.359792 -0.000005 4 17 0 -3.701176 0.952577 0.000231 5 17 0 -2.060884 -1.606202 1.757662 6 17 0 -2.061154 -1.605899 -1.757874 7 17 0 0.000003 2.176623 1.756449 8 17 0 -0.000004 2.176656 -1.756449 9 17 0 3.701176 0.952577 -0.000217 10 17 0 2.060938 -1.606219 -1.757659 11 17 0 2.061100 -1.605882 1.757877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3522989 0.2086837 0.1973849 Standard basis: LANL2DZ (5D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 88 basis functions, 132 primitive gaussians, 88 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 282.5487155951 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8705577. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -131.468176089 A.U. after 11 cycles Convg = 0.7559D-08 -V/T = 3.6379 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. 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 14 -0.002875746 0.000081348 0.000139250 2 14 0.002013696 -0.001424598 -0.002465887 3 14 0.000806573 0.001382416 0.002394651 4 17 -0.000381051 -0.000300648 -0.000520785 5 17 -0.000393561 -0.000269200 0.000044976 6 17 -0.000394095 0.000173626 -0.000210944 7 17 0.000043641 0.001089380 -0.000699981 8 17 0.000043462 -0.001150964 0.000593278 9 17 0.000693965 0.000079453 0.000137501 10 17 0.000221817 0.000391203 0.000166358 11 17 0.000221298 -0.000052017 0.000421583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875746 RMS 0.001015732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005877421 RMS 0.001144526 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.77D-03 DEPred=-1.66D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1368D-01 Trust test= 1.07D+00 RLast= 1.38D-01 DXMaxT set to 4.14D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00240 0.05143 0.07038 0.08717 Eigenvalues --- 0.08763 0.08763 0.08771 0.13186 0.13294 Eigenvalues --- 0.13952 0.17938 0.19225 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21232 0.21363 Eigenvalues --- 0.21550 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26484 RFO step: Lambda=-2.21369930D-04 EMin= 2.40368821D-03 Quartic linear search produced a step of 0.39363. Iteration 1 RMS(Cart)= 0.04504713 RMS(Int)= 0.00042300 Iteration 2 RMS(Cart)= 0.00062860 RMS(Int)= 0.00010069 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47198 -0.00028 0.01969 -0.01054 0.00915 4.48114 R2 4.07517 -0.00069 -0.00261 -0.00306 -0.00567 4.06950 R3 4.07408 -0.00031 -0.00304 -0.00033 -0.00337 4.07071 R4 4.07408 -0.00031 -0.00304 -0.00033 -0.00337 4.07071 R5 4.47198 -0.00028 0.01969 -0.01054 0.00915 4.48114 R6 4.08026 0.00101 -0.00061 0.00695 0.00634 4.08660 R7 4.08026 0.00101 -0.00061 0.00695 0.00634 4.08660 R8 4.07517 -0.00069 -0.00261 -0.00306 -0.00567 4.06950 R9 4.07408 -0.00031 -0.00304 -0.00033 -0.00337 4.07071 R10 4.07408 -0.00031 -0.00304 -0.00033 -0.00337 4.07071 A1 1.91551 -0.00014 0.00192 -0.00079 0.00112 1.91663 A2 1.91829 -0.00074 0.00301 -0.00650 -0.00350 1.91479 A3 1.91827 -0.00074 0.00301 -0.00648 -0.00349 1.91478 A4 1.90249 0.00061 -0.00320 0.00641 0.00321 1.90570 A5 1.90250 0.00061 -0.00320 0.00641 0.00320 1.90570 A6 1.90658 0.00043 -0.00160 0.00117 -0.00046 1.90612 A7 1.99794 0.00588 0.03436 0.01658 0.05094 2.04888 A8 1.89097 -0.00191 -0.00774 -0.00501 -0.01288 1.87809 A9 1.89099 -0.00191 -0.00773 -0.00502 -0.01288 1.87811 A10 1.89098 -0.00191 -0.00774 -0.00501 -0.01288 1.87810 A11 1.89099 -0.00191 -0.00773 -0.00502 -0.01288 1.87810 A12 1.90022 0.00172 -0.00410 0.00322 -0.00144 1.89878 A13 1.91551 -0.00014 0.00192 -0.00079 0.00112 1.91663 A14 1.91827 -0.00074 0.00301 -0.00648 -0.00349 1.91478 A15 1.91829 -0.00074 0.00302 -0.00650 -0.00350 1.91480 A16 1.90250 0.00061 -0.00320 0.00641 0.00320 1.90570 A17 1.90249 0.00061 -0.00320 0.00641 0.00321 1.90570 A18 1.90658 0.00043 -0.00160 0.00117 -0.00046 1.90612 D1 3.14149 0.00000 0.00004 0.00070 0.00073 -3.14096 D2 -1.02960 0.00003 0.00700 0.00156 0.00848 -1.02112 D3 1.02938 -0.00003 -0.00694 -0.00015 -0.00701 1.02237 D4 1.04935 -0.00020 0.00092 -0.00267 -0.00173 1.04762 D5 -3.12174 -0.00017 0.00789 -0.00181 0.00601 -3.11573 D6 -1.06276 -0.00023 -0.00605 -0.00351 -0.00947 -1.07224 D7 -1.04956 0.00020 -0.00085 0.00407 0.00321 -1.04635 D8 1.06253 0.00023 0.00611 0.00493 0.01095 1.07348 D9 3.12151 0.00017 -0.00783 0.00322 -0.00453 3.11698 D10 3.14147 0.00000 -0.00004 -0.00076 -0.00080 3.14067 D11 1.04934 -0.00020 0.00085 -0.00413 -0.00327 1.04607 D12 -1.04957 0.00020 -0.00093 0.00260 0.00167 -1.04791 D13 1.02938 -0.00003 -0.00701 -0.00162 -0.00855 1.02084 D14 -1.06275 -0.00023 -0.00612 -0.00499 -0.01102 -1.07377 D15 3.12152 0.00017 -0.00789 0.00174 -0.00608 3.11545 D16 -1.02959 0.00003 0.00693 0.00008 0.00694 -1.02266 D17 -3.12173 -0.00017 0.00783 -0.00329 0.00447 -3.11726 D18 1.06255 0.00023 0.00605 0.00345 0.00941 1.07195 Item Value Threshold Converged? Maximum Force 0.005877 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.099657 0.001800 NO RMS Displacement 0.044756 0.001200 NO Predicted change in Energy=-1.240043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -6.337691 -0.007705 1.149592 2 14 0 -5.394716 1.079652 3.034157 3 14 0 -3.029063 1.161603 3.175940 4 17 0 -2.440722 2.198490 4.969326 5 17 0 -2.234281 2.200439 1.464387 6 17 0 -2.234273 -0.840003 3.222296 7 17 0 -6.121673 3.116306 3.045873 8 17 0 -6.121497 0.070381 4.803259 9 17 0 -8.486889 0.061197 1.266682 10 17 0 -5.696818 -2.063721 1.101089 11 17 0 -5.694964 0.977901 -0.654778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.371315 0.000000 3 Si 4.052208 2.371315 0.000000 4 Cl 5.885918 3.704424 2.153488 0.000000 5 Cl 4.670436 3.702525 2.154130 3.511014 0.000000 6 Cl 4.671922 3.702549 2.154127 3.511007 3.512055 7 Cl 3.660873 2.162537 3.660877 4.253406 4.295548 8 Cl 3.660890 2.162535 3.660886 4.254942 5.549385 9 Cl 2.153488 3.704424 5.885918 7.404980 6.611396 10 Cl 2.154129 3.702541 4.671685 6.613007 5.504926 11 Cl 2.154128 3.702533 4.670672 6.611390 4.238135 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.549359 0.000000 8 Cl 4.294037 3.516542 0.000000 9 Cl 6.613002 4.253641 4.254708 0.000000 10 Cl 4.241017 5.549357 4.294276 3.511010 0.000000 11 Cl 5.505712 4.295309 5.549387 3.511012 3.512055 11 11 Cl 0.000000 Stoichiometry Cl8Si3 Framework group C1[X(Cl8Si3)] Deg. of freedom 27 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 14 0 -2.026104 -0.355643 0.000007 2 14 0 0.000000 0.876443 0.000004 3 14 0 2.026104 -0.355643 0.000004 4 17 0 3.702490 0.996111 -0.001867 5 17 0 2.118930 -1.601147 -1.755096 6 17 0 2.120646 -1.598398 1.756958 7 17 0 -0.000005 2.135407 -1.758283 8 17 0 0.000005 2.135451 1.758258 9 17 0 -3.702490 0.996111 -0.001278 10 17 0 -2.120370 -1.598824 1.756676 11 17 0 -2.119205 -1.600722 -1.755379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3553002 0.2050634 0.1949897 Standard basis: LANL2DZ (5D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 88 basis functions, 132 primitive gaussians, 88 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 281.8684147191 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8705577. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -131.468396481 A.U. after 14 cycles Convg = 0.8884D-08 -V/T = 3.6379 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. 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 14 -0.000348611 0.000638906 0.001107110 2 14 0.000972918 -0.000688842 -0.001191084 3 14 -0.001088923 0.000376910 0.000653927 4 17 -0.000305207 -0.000076189 -0.000130703 5 17 -0.000131404 0.000052466 -0.000372264 6 17 -0.000135662 -0.000349654 -0.000144720 7 17 0.000071313 0.000891882 -0.000631180 8 17 0.000069973 -0.000990686 0.000457504 9 17 0.000244368 0.000118133 0.000205829 10 17 0.000328252 -0.000185871 0.000139421 11 17 0.000322984 0.000212944 -0.000093839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191084 RMS 0.000539857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001656734 RMS 0.000538032 Search for a local minimum. Step number 3 out of a maximum of 50 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= -2.20D-04 DEPred=-1.24D-04 R= 1.78D+00 SS= 1.41D+00 RLast= 6.72D-02 DXNew= 6.9573D-01 2.0157D-01 Trust test= 1.78D+00 RLast= 6.72D-02 DXMaxT set to 4.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00240 0.04740 0.06500 0.08763 Eigenvalues --- 0.08764 0.08764 0.08781 0.12455 0.13294 Eigenvalues --- 0.13941 0.15099 0.19750 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21237 0.21365 Eigenvalues --- 0.21827 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25022 0.27410 RFO step: Lambda=-7.77343670D-05 EMin= 2.40369134D-03 Quartic linear search produced a step of 0.00272. Iteration 1 RMS(Cart)= 0.00689079 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48114 -0.00166 0.00002 -0.00939 -0.00936 4.47177 R2 4.06950 -0.00023 -0.00002 -0.00131 -0.00132 4.06818 R3 4.07071 0.00027 -0.00001 0.00087 0.00086 4.07157 R4 4.07071 0.00027 -0.00001 0.00087 0.00086 4.07157 R5 4.48114 -0.00166 0.00002 -0.00939 -0.00936 4.47177 R6 4.08660 0.00081 0.00002 0.00352 0.00354 4.09014 R7 4.08660 0.00081 0.00002 0.00352 0.00354 4.09014 R8 4.06950 -0.00023 -0.00002 -0.00131 -0.00132 4.06818 R9 4.07071 0.00027 -0.00001 0.00087 0.00086 4.07158 R10 4.07071 0.00027 -0.00001 0.00087 0.00086 4.07157 A1 1.91663 -0.00043 0.00000 -0.00088 -0.00088 1.91576 A2 1.91479 -0.00057 -0.00001 -0.00205 -0.00206 1.91273 A3 1.91478 -0.00056 -0.00001 -0.00198 -0.00200 1.91279 A4 1.90570 0.00060 0.00001 0.00237 0.00237 1.90807 A5 1.90570 0.00059 0.00001 0.00235 0.00236 1.90806 A6 1.90612 0.00039 0.00000 0.00025 0.00024 1.90636 A7 2.04888 0.00043 0.00014 0.00277 0.00291 2.05178 A8 1.87809 -0.00030 -0.00004 -0.00264 -0.00268 1.87541 A9 1.87811 -0.00030 -0.00004 -0.00268 -0.00271 1.87540 A10 1.87810 -0.00030 -0.00004 -0.00264 -0.00268 1.87542 A11 1.87810 -0.00030 -0.00004 -0.00268 -0.00271 1.87539 A12 1.89878 0.00084 0.00000 0.00874 0.00874 1.90752 A13 1.91663 -0.00043 0.00000 -0.00088 -0.00088 1.91576 A14 1.91478 -0.00056 -0.00001 -0.00199 -0.00200 1.91278 A15 1.91480 -0.00057 -0.00001 -0.00205 -0.00206 1.91274 A16 1.90570 0.00059 0.00001 0.00235 0.00236 1.90806 A17 1.90570 0.00060 0.00001 0.00237 0.00237 1.90807 A18 1.90612 0.00039 0.00000 0.00025 0.00024 1.90636 D1 -3.14096 0.00000 0.00000 -0.00069 -0.00069 3.14154 D2 -1.02112 -0.00034 0.00002 -0.00439 -0.00437 -1.02550 D3 1.02237 0.00033 -0.00002 0.00308 0.00306 1.02543 D4 1.04762 -0.00012 0.00000 -0.00178 -0.00179 1.04583 D5 -3.11573 -0.00045 0.00002 -0.00548 -0.00547 -3.12120 D6 -1.07224 0.00022 -0.00003 0.00199 0.00196 -1.07027 D7 -1.04635 0.00011 0.00001 0.00042 0.00042 -1.04593 D8 1.07348 -0.00022 0.00003 -0.00329 -0.00326 1.07022 D9 3.11698 0.00045 -0.00001 0.00419 0.00417 3.12115 D10 3.14067 0.00000 0.00000 0.00073 0.00073 3.14140 D11 1.04607 -0.00011 -0.00001 -0.00038 -0.00038 1.04568 D12 -1.04791 0.00012 0.00000 0.00182 0.00183 -1.04608 D13 1.02084 0.00034 -0.00002 0.00443 0.00441 1.02525 D14 -1.07377 0.00022 -0.00003 0.00333 0.00330 -1.07047 D15 3.11545 0.00045 -0.00002 0.00553 0.00551 3.12095 D16 -1.02266 -0.00033 0.00002 -0.00304 -0.00302 -1.02568 D17 -3.11726 -0.00045 0.00001 -0.00415 -0.00413 -3.12139 D18 1.07195 -0.00022 0.00003 -0.00195 -0.00192 1.07003 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.021410 0.001800 NO RMS Displacement 0.006896 0.001200 NO Predicted change in Energy=-3.888870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -6.336951 -0.006212 1.152416 2 14 0 -5.392789 1.078582 3.031629 3 14 0 -3.032319 1.161695 3.176311 4 17 0 -2.448997 2.198082 4.970784 5 17 0 -2.239547 2.200578 1.463280 6 17 0 -2.240221 -0.841517 3.220412 7 17 0 -6.115598 3.118730 3.034543 8 17 0 -6.116084 0.061135 4.799767 9 17 0 -8.485129 0.064384 1.274259 10 17 0 -5.692636 -2.061665 1.105501 11 17 0 -5.692316 0.980751 -0.651076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.366360 0.000000 3 Si 4.047314 2.366360 0.000000 4 Cl 5.878353 3.698582 2.152788 0.000000 5 Cl 4.664256 3.696151 2.154586 3.513753 0.000000 6 Cl 4.664498 3.696093 2.154582 3.513767 3.513098 7 Cl 3.654676 2.164409 3.654681 4.247421 4.282014 8 Cl 3.654652 2.164409 3.654647 4.247742 5.544087 9 Cl 2.152788 3.698583 5.878353 7.392689 6.603510 10 Cl 2.154584 3.696083 4.664290 6.603564 5.497141 11 Cl 2.154584 3.696161 4.664463 6.603508 4.228486 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.544065 0.000000 8 Cl 4.281525 3.530567 0.000000 9 Cl 6.603563 4.247624 4.247539 0.000000 10 Cl 4.228568 5.544059 4.281728 3.513769 0.000000 11 Cl 5.497822 4.281811 5.544092 3.513751 3.513098 11 11 Cl 0.000000 Stoichiometry Cl8Si3 Framework group C1[X(Cl8Si3)] Deg. of freedom 27 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 14 0 -2.023657 -0.353446 -0.000008 2 14 0 0.000000 0.873123 -0.000026 3 14 0 2.023657 -0.353446 -0.000010 4 17 0 3.696344 1.001770 -0.000422 5 17 0 2.114122 -1.598196 -1.756330 6 17 0 2.114405 -1.597519 1.756768 7 17 0 -0.000005 2.125516 -1.765295 8 17 0 0.000005 2.125477 1.765271 9 17 0 -3.696345 1.001770 0.000088 10 17 0 -2.114162 -1.597883 1.756527 11 17 0 -2.114364 -1.597832 -1.756571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556231 0.2054822 0.1957663 Standard basis: LANL2DZ (5D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 88 basis functions, 132 primitive gaussians, 88 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 282.1097816023 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8705577. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -131.468451727 A.U. after 10 cycles Convg = 0.6080D-08 -V/T = 3.6379 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. 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 14 -0.000159902 0.000308514 0.000533640 2 14 0.000358447 -0.000252517 -0.000439554 3 14 -0.000527848 0.000178392 0.000308352 4 17 -0.000125149 -0.000042422 -0.000072858 5 17 -0.000026499 0.000019098 -0.000169198 6 17 -0.000024996 -0.000156689 -0.000068078 7 17 0.000054817 0.000337388 -0.000284210 8 17 0.000054171 -0.000414432 0.000150717 9 17 0.000121201 0.000044732 0.000077968 10 17 0.000137758 -0.000099229 0.000031643 11 17 0.000138001 0.000077164 -0.000068422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533640 RMS 0.000230682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000702904 RMS 0.000220718 Search for a local minimum. Step number 4 out of a maximum of 50 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= -5.52D-05 DEPred=-3.89D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 2.35D-02 DXNew= 6.9573D-01 7.0351D-02 Trust test= 1.42D+00 RLast= 2.35D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.00240 0.04745 0.05735 0.08244 Eigenvalues --- 0.08781 0.08781 0.08819 0.10920 0.13243 Eigenvalues --- 0.13294 0.13953 0.19759 0.21161 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21232 0.21263 Eigenvalues --- 0.21565 0.24960 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.18041602D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72724 -0.72724 Iteration 1 RMS(Cart)= 0.00500004 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.47177 -0.00070 -0.00681 -0.00015 -0.00696 4.46481 R2 4.06818 -0.00012 -0.00096 -0.00016 -0.00112 4.06706 R3 4.07157 0.00014 0.00063 0.00017 0.00080 4.07237 R4 4.07157 0.00013 0.00063 0.00016 0.00079 4.07236 R5 4.47177 -0.00070 -0.00681 -0.00015 -0.00696 4.46481 R6 4.09014 0.00030 0.00257 -0.00033 0.00225 4.09239 R7 4.09014 0.00030 0.00257 -0.00033 0.00225 4.09239 R8 4.06818 -0.00012 -0.00096 -0.00016 -0.00112 4.06706 R9 4.07158 0.00013 0.00063 0.00016 0.00079 4.07237 R10 4.07157 0.00014 0.00062 0.00017 0.00080 4.07237 A1 1.91576 -0.00017 -0.00064 0.00007 -0.00057 1.91519 A2 1.91273 -0.00018 -0.00150 0.00038 -0.00112 1.91161 A3 1.91279 -0.00019 -0.00145 0.00031 -0.00115 1.91164 A4 1.90807 0.00022 0.00173 -0.00015 0.00157 1.90965 A5 1.90806 0.00022 0.00171 -0.00014 0.00158 1.90964 A6 1.90636 0.00010 0.00017 -0.00047 -0.00030 1.90606 A7 2.05178 0.00020 0.00212 0.00003 0.00214 2.05393 A8 1.87541 -0.00014 -0.00195 -0.00015 -0.00209 1.87332 A9 1.87540 -0.00014 -0.00197 -0.00011 -0.00208 1.87332 A10 1.87542 -0.00014 -0.00195 -0.00015 -0.00209 1.87332 A11 1.87539 -0.00014 -0.00197 -0.00011 -0.00208 1.87331 A12 1.90752 0.00038 0.00636 0.00055 0.00691 1.91443 A13 1.91576 -0.00017 -0.00064 0.00007 -0.00057 1.91519 A14 1.91278 -0.00019 -0.00145 0.00031 -0.00115 1.91163 A15 1.91274 -0.00018 -0.00150 0.00038 -0.00112 1.91162 A16 1.90806 0.00022 0.00171 -0.00014 0.00158 1.90964 A17 1.90807 0.00022 0.00173 -0.00015 0.00157 1.90964 A18 1.90636 0.00010 0.00017 -0.00047 -0.00030 1.90606 D1 3.14154 0.00000 -0.00050 0.00050 0.00000 3.14153 D2 -1.02550 -0.00015 -0.00318 0.00020 -0.00298 -1.02847 D3 1.02543 0.00015 0.00223 0.00072 0.00294 1.02837 D4 1.04583 -0.00005 -0.00130 0.00041 -0.00089 1.04494 D5 -3.12120 -0.00020 -0.00398 0.00011 -0.00387 -3.12506 D6 -1.07027 0.00010 0.00143 0.00062 0.00205 -1.06822 D7 -1.04593 0.00005 0.00031 0.00056 0.00087 -1.04506 D8 1.07022 -0.00010 -0.00237 0.00027 -0.00210 1.06812 D9 3.12115 0.00020 0.00304 0.00078 0.00382 3.12497 D10 3.14140 0.00000 0.00053 -0.00046 0.00007 3.14147 D11 1.04568 -0.00005 -0.00028 -0.00053 -0.00081 1.04488 D12 -1.04608 0.00005 0.00133 -0.00037 0.00095 -1.04513 D13 1.02525 0.00015 0.00321 -0.00017 0.00304 1.02829 D14 -1.07047 0.00010 0.00240 -0.00023 0.00217 -1.06830 D15 3.12095 0.00020 0.00401 -0.00007 0.00393 3.12488 D16 -1.02568 -0.00015 -0.00220 -0.00068 -0.00288 -1.02856 D17 -3.12139 -0.00020 -0.00301 -0.00075 -0.00375 -3.12515 D18 1.07003 -0.00010 -0.00140 -0.00059 -0.00199 1.06804 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.015303 0.001800 NO RMS Displacement 0.005002 0.001200 NO Predicted change in Energy=-1.212117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -6.336544 -0.004930 1.154691 2 14 0 -5.391531 1.077699 3.030084 3 14 0 -3.034916 1.161934 3.176734 4 17 0 -2.455153 2.198428 4.971588 5 17 0 -2.243143 2.200317 1.462412 6 17 0 -2.243753 -0.842131 3.219546 7 17 0 -6.111177 3.120224 3.026445 8 17 0 -6.111724 0.053523 4.797059 9 17 0 -8.483896 0.067416 1.279544 10 17 0 -5.690549 -2.060310 1.108224 11 17 0 -5.690201 0.982372 -0.648504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.362675 0.000000 3 Si 4.043635 2.362675 0.000000 4 Cl 5.872707 3.694291 2.152195 0.000000 5 Cl 4.659800 3.691911 2.155004 3.515575 0.000000 6 Cl 4.659986 3.691902 2.155005 3.515585 3.513403 7 Cl 3.649773 2.165597 3.649777 4.242617 4.272484 8 Cl 3.649769 2.165599 3.649764 4.242828 5.540263 9 Cl 2.152195 3.694291 5.872707 7.383640 6.597705 10 Cl 2.155007 3.691891 4.659826 6.597743 5.492085 11 Cl 2.155002 3.691923 4.659960 6.597708 4.221560 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.540262 0.000000 8 Cl 4.272229 3.541148 0.000000 9 Cl 6.597747 4.242769 4.242676 0.000000 10 Cl 4.221616 5.540255 4.272375 3.515588 0.000000 11 Cl 5.492597 4.272339 5.540271 3.515572 3.513403 11 11 Cl 0.000000 Stoichiometry Cl8Si3 Framework group C1[X(Cl8Si3)] Deg. of freedom 27 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 14 0 -2.021817 -0.351523 -0.000005 2 14 0 0.000000 0.870971 -0.000004 3 14 0 2.021817 -0.351523 -0.000006 4 17 0 3.691820 1.006061 -0.000263 5 17 0 2.110687 -1.596752 -1.756580 6 17 0 2.110901 -1.596376 1.756824 7 17 0 -0.000004 2.117937 -1.770565 8 17 0 0.000004 2.117904 1.770583 9 17 0 -3.691820 1.006061 0.000119 10 17 0 -2.110715 -1.596643 1.756648 11 17 0 -2.110873 -1.596484 -1.756756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558789 0.2057684 0.1963146 Standard basis: LANL2DZ (5D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 88 basis functions, 132 primitive gaussians, 88 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 282.2830022318 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=8705577. SCF Done: E(RB3LYP) = -131.468463912 A.U. after 8 cycles Convg = 0.3725D-08 -V/T = 3.6378 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 2233 LenC2= 990 LenP2D= 2028. 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 14 -0.000006938 0.000016536 0.000030025 2 14 -0.000046032 0.000032461 0.000056427 3 14 -0.000029997 0.000008620 0.000015771 4 17 0.000000143 -0.000002184 -0.000003253 5 17 0.000021277 -0.000003542 -0.000009434 6 17 0.000021398 -0.000005750 -0.000007763 7 17 0.000016183 -0.000018422 -0.000015758 8 17 0.000016134 -0.000004023 -0.000024058 9 17 0.000003637 -0.000000883 -0.000001149 10 17 0.000001832 -0.000012588 -0.000019705 11 17 0.000002364 -0.000010224 -0.000021103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056427 RMS 0.000019656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045124 RMS 0.000018388 Search for a local minimum. Step number 5 out of a maximum of 50 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= -1.22D-05 DEPred=-1.21D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.77D-02 DXNew= 6.9573D-01 5.3013D-02 Trust test= 1.01D+00 RLast= 1.77D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00240 0.00240 0.04750 0.05494 0.08178 Eigenvalues --- 0.08790 0.08790 0.08842 0.11037 0.13120 Eigenvalues --- 0.13294 0.13961 0.19764 0.21101 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21232 0.21273 Eigenvalues --- 0.21581 0.24900 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.26134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.35289200D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54163 -0.93710 0.39547 Iteration 1 RMS(Cart)= 0.00032578 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.46481 0.00001 -0.00007 0.00016 0.00009 4.46490 R2 4.06706 0.00000 -0.00008 0.00005 -0.00003 4.06703 R3 4.07237 0.00001 0.00009 0.00000 0.00010 4.07247 R4 4.07236 0.00001 0.00009 0.00002 0.00010 4.07247 R5 4.46481 0.00001 -0.00007 0.00016 0.00009 4.46490 R6 4.09239 -0.00002 -0.00018 0.00003 -0.00015 4.09224 R7 4.09239 -0.00002 -0.00018 0.00003 -0.00015 4.09224 R8 4.06706 0.00000 -0.00008 0.00005 -0.00003 4.06703 R9 4.07237 0.00001 0.00009 0.00002 0.00010 4.07247 R10 4.07237 0.00001 0.00009 0.00001 0.00010 4.07247 A1 1.91519 -0.00001 0.00004 -0.00007 -0.00003 1.91515 A2 1.91161 0.00004 0.00021 0.00002 0.00023 1.91184 A3 1.91164 0.00004 0.00017 0.00005 0.00022 1.91186 A4 1.90965 -0.00001 -0.00009 0.00004 -0.00005 1.90959 A5 1.90964 -0.00001 -0.00008 0.00003 -0.00005 1.90959 A6 1.90606 -0.00005 -0.00026 -0.00007 -0.00032 1.90573 A7 2.05393 0.00002 0.00001 0.00000 0.00001 2.05394 A8 1.87332 -0.00001 -0.00007 -0.00003 -0.00010 1.87322 A9 1.87332 -0.00001 -0.00005 -0.00004 -0.00010 1.87322 A10 1.87332 -0.00001 -0.00008 -0.00003 -0.00010 1.87322 A11 1.87331 -0.00001 -0.00005 -0.00004 -0.00010 1.87322 A12 1.91443 0.00002 0.00029 0.00015 0.00044 1.91487 A13 1.91519 -0.00001 0.00004 -0.00007 -0.00003 1.91515 A14 1.91163 0.00004 0.00017 0.00005 0.00022 1.91185 A15 1.91162 0.00004 0.00021 0.00002 0.00023 1.91185 A16 1.90964 -0.00001 -0.00008 0.00003 -0.00005 1.90959 A17 1.90964 -0.00001 -0.00009 0.00004 -0.00005 1.90959 A18 1.90606 -0.00005 -0.00026 -0.00007 -0.00032 1.90573 D1 3.14153 0.00000 0.00027 -0.00030 -0.00003 3.14151 D2 -1.02847 -0.00001 0.00012 -0.00035 -0.00023 -1.02871 D3 1.02837 0.00001 0.00038 -0.00021 0.00018 1.02855 D4 1.04494 0.00000 0.00022 -0.00031 -0.00008 1.04486 D5 -3.12506 -0.00001 0.00007 -0.00036 -0.00029 -3.12536 D6 -1.06822 0.00000 0.00034 -0.00022 0.00012 -1.06810 D7 -1.04506 0.00000 0.00030 -0.00027 0.00003 -1.04502 D8 1.06812 0.00000 0.00015 -0.00032 -0.00017 1.06795 D9 3.12497 0.00001 0.00042 -0.00018 0.00023 3.12520 D10 3.14147 0.00000 -0.00025 0.00032 0.00007 3.14153 D11 1.04488 0.00000 -0.00029 0.00030 0.00001 1.04489 D12 -1.04513 0.00000 -0.00020 0.00033 0.00013 -1.04500 D13 1.02829 0.00001 -0.00010 0.00037 0.00028 1.02857 D14 -1.06830 0.00000 -0.00013 0.00035 0.00022 -1.06808 D15 3.12488 0.00001 -0.00005 0.00038 0.00034 3.12522 D16 -1.02856 -0.00001 -0.00036 0.00023 -0.00013 -1.02869 D17 -3.12515 -0.00001 -0.00040 0.00021 -0.00019 -3.12534 D18 1.06804 0.00000 -0.00032 0.00024 -0.00007 1.06796 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.865607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3627 -DE/DX = 0.0 ! ! R2 R(1,9) 2.1522 -DE/DX = 0.0 ! ! R3 R(1,10) 2.155 -DE/DX = 0.0 ! ! R4 R(1,11) 2.155 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3627 -DE/DX = 0.0 ! ! R6 R(2,7) 2.1656 -DE/DX = 0.0 ! ! R7 R(2,8) 2.1656 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1522 -DE/DX = 0.0 ! ! R9 R(3,5) 2.155 -DE/DX = 0.0 ! ! R10 R(3,6) 2.155 -DE/DX = 0.0 ! ! A1 A(2,1,9) 109.7323 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5272 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5288 -DE/DX = 0.0 ! ! A4 A(9,1,10) 109.4146 -DE/DX = 0.0 ! ! A5 A(9,1,11) 109.4141 -DE/DX = 0.0 ! ! A6 A(10,1,11) 109.209 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6814 -DE/DX = 0.0 ! ! A8 A(1,2,7) 107.3334 -DE/DX = 0.0 ! ! A9 A(1,2,8) 107.3332 -DE/DX = 0.0 ! ! A10 A(3,2,7) 107.3336 -DE/DX = 0.0 ! ! A11 A(3,2,8) 107.333 -DE/DX = 0.0 ! ! A12 A(7,2,8) 109.6888 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.7322 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.5282 -DE/DX = 0.0 ! ! A15 A(2,3,6) 109.5278 -DE/DX = 0.0 ! ! A16 A(4,3,5) 109.4141 -DE/DX = 0.0 ! ! A17 A(4,3,6) 109.4146 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.209 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.9966 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.9272 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 58.9214 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.8709 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) -179.0529 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) -61.2043 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -59.8774 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) 61.1988 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) 179.0474 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9927 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 59.867 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -59.8813 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.9166 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -61.2091 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) 179.0426 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -58.932 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) -179.0577 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) 61.194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -6.336544 -0.004930 1.154691 2 14 0 -5.391531 1.077699 3.030084 3 14 0 -3.034916 1.161934 3.176734 4 17 0 -2.455153 2.198428 4.971588 5 17 0 -2.243143 2.200317 1.462412 6 17 0 -2.243753 -0.842131 3.219546 7 17 0 -6.111177 3.120224 3.026445 8 17 0 -6.111724 0.053523 4.797059 9 17 0 -8.483896 0.067416 1.279544 10 17 0 -5.690549 -2.060310 1.108224 11 17 0 -5.690201 0.982372 -0.648504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.362675 0.000000 3 Si 4.043635 2.362675 0.000000 4 Cl 5.872707 3.694291 2.152195 0.000000 5 Cl 4.659800 3.691911 2.155004 3.515575 0.000000 6 Cl 4.659986 3.691902 2.155005 3.515585 3.513403 7 Cl 3.649773 2.165597 3.649777 4.242617 4.272484 8 Cl 3.649769 2.165599 3.649764 4.242828 5.540263 9 Cl 2.152195 3.694291 5.872707 7.383640 6.597705 10 Cl 2.155007 3.691891 4.659826 6.597743 5.492085 11 Cl 2.155002 3.691923 4.659960 6.597708 4.221560 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.540262 0.000000 8 Cl 4.272229 3.541148 0.000000 9 Cl 6.597747 4.242769 4.242676 0.000000 10 Cl 4.221616 5.540255 4.272375 3.515588 0.000000 11 Cl 5.492597 4.272339 5.540271 3.515572 3.513403 11 11 Cl 0.000000 Stoichiometry Cl8Si3 Framework group C1[X(Cl8Si3)] Deg. of freedom 27 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 14 0 -2.021817 -0.351523 -0.000005 2 14 0 0.000000 0.870971 -0.000004 3 14 0 2.021817 -0.351523 -0.000006 4 17 0 3.691820 1.006061 -0.000263 5 17 0 2.110687 -1.596752 -1.756580 6 17 0 2.110901 -1.596376 1.756824 7 17 0 -0.000004 2.117937 -1.770565 8 17 0 0.000004 2.117904 1.770583 9 17 0 -3.691820 1.006061 0.000119 10 17 0 -2.110715 -1.596643 1.756648 11 17 0 -2.110873 -1.596484 -1.756756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558789 0.2057684 0.1963146 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90176 -0.89884 -0.88464 -0.86660 -0.86482 Alpha occ. eigenvalues -- -0.86473 -0.86451 -0.86233 -0.64202 -0.59100 Alpha occ. eigenvalues -- -0.54235 -0.47118 -0.47021 -0.47021 -0.46097 Alpha occ. eigenvalues -- -0.45538 -0.44991 -0.44508 -0.39398 -0.38856 Alpha occ. eigenvalues -- -0.38698 -0.38402 -0.38316 -0.38265 -0.37578 Alpha occ. eigenvalues -- -0.37563 -0.37316 -0.36737 -0.36627 -0.36566 Alpha occ. eigenvalues -- -0.36439 -0.36143 -0.36024 -0.33884 Alpha virt. eigenvalues -- -0.13819 -0.12023 -0.11704 -0.10729 -0.05651 Alpha virt. eigenvalues -- -0.05314 -0.05169 0.00665 0.01559 0.02140 Alpha virt. eigenvalues -- 0.22119 0.23919 0.26284 0.26887 0.27486 Alpha virt. eigenvalues -- 0.28014 0.29994 0.33218 0.37824 0.62016 Alpha virt. eigenvalues -- 0.63349 0.64278 0.66092 0.66234 0.67826 Alpha virt. eigenvalues -- 0.68142 0.68602 0.68888 0.69632 0.69836 Alpha virt. eigenvalues -- 0.70423 0.70825 0.71857 0.72881 0.73796 Alpha virt. eigenvalues -- 0.74148 0.74180 0.74588 0.75992 0.76865 Alpha virt. eigenvalues -- 0.77369 0.77475 0.82752 4.30783 6.03466 Alpha virt. eigenvalues -- 6.40503 6.60063 6.66058 6.74938 7.16852 Alpha virt. eigenvalues -- 7.35288 10.58116 12.67361 14.00352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.909404 -0.030896 -0.040018 0.000496 0.001268 0.001267 2 Si -0.030896 3.418529 -0.030896 -0.031837 -0.034217 -0.034217 3 Si -0.040018 -0.030896 2.909404 0.209286 0.198571 0.198574 4 Cl 0.000496 -0.031837 0.209286 7.081546 -0.029910 -0.029910 5 Cl 0.001268 -0.034217 0.198571 -0.029910 7.102212 -0.029408 6 Cl 0.001267 -0.034217 0.198574 -0.029910 -0.029408 7.102206 7 Cl -0.030291 0.206745 -0.030291 0.000309 0.000374 0.000102 8 Cl -0.030291 0.206745 -0.030291 0.000309 0.000102 0.000374 9 Cl 0.209286 -0.031837 0.000496 0.000000 0.000000 0.000000 10 Cl 0.198571 -0.034217 0.001268 0.000000 -0.000018 -0.000246 11 Cl 0.198574 -0.034216 0.001267 0.000000 -0.000246 -0.000018 7 8 9 10 11 1 Si -0.030291 -0.030291 0.209286 0.198571 0.198574 2 Si 0.206745 0.206745 -0.031837 -0.034217 -0.034216 3 Si -0.030291 -0.030291 0.000496 0.001268 0.001267 4 Cl 0.000309 0.000309 0.000000 0.000000 0.000000 5 Cl 0.000374 0.000102 0.000000 -0.000018 -0.000246 6 Cl 0.000102 0.000374 0.000000 -0.000246 -0.000018 7 Cl 7.089533 -0.027222 0.000309 0.000102 0.000374 8 Cl -0.027222 7.089533 0.000309 0.000374 0.000102 9 Cl 0.000309 0.000309 7.081546 -0.029909 -0.029911 10 Cl 0.000102 0.000374 -0.029909 7.102212 -0.029408 11 Cl 0.000374 0.000102 -0.029911 -0.029408 7.102206 Mulliken atomic charges: 1 1 Si 0.612629 2 Si 0.430313 3 Si 0.612629 4 Cl -0.200289 5 Cl -0.208727 6 Cl -0.208724 7 Cl -0.210045 8 Cl -0.210045 9 Cl -0.200289 10 Cl -0.208727 11 Cl -0.208724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.612629 2 Si 0.430313 3 Si 0.612629 4 Cl -0.200289 5 Cl -0.208727 6 Cl -0.208724 7 Cl -0.210045 8 Cl -0.210045 9 Cl -0.200289 10 Cl -0.208727 11 Cl -0.208724 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2571.3866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0736 Z= -0.0001 Tot= 0.0736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.0684 YY= -142.8195 ZZ= -142.2346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3609 YY= -0.1120 ZZ= 0.4729 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.2668 ZZZ= -0.0007 XYY= 0.0000 XXY= -2.1177 XXZ= 0.0003 XZZ= 0.0000 YZZ= 2.5293 YYZ= 0.0005 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4165.9771 YYYY= -1797.8356 ZZZZ= -1504.2645 XXXY= 0.0000 XXXZ= 0.0016 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.0023 ZZZY= 0.0000 XXYY= -989.7942 XXZZ= -952.5471 YYZZ= -560.2356 XXYZ= 0.0006 YYXZ= 0.0022 ZZXY= 0.0000 N-N= 2.822830022318D+02 E-N=-8.258873814980D+02 KE= 4.984015146372D+01 1|1|UNPC-CHWS-LAP15|FOpt|RB3LYP|LANL2DZ|Cl8Si3|SH1308|01-Nov-2010|0||# opt=maxcycle=50 b3lyp/lanl2dz geom=connectivity||Title Card Required| |0,1|Si,-6.3365438812,-0.0049301054,1.1546906763|Si,-5.3915305892,1.07 7699244,3.0300836892|Si,-3.0349157696,1.1619340908,3.1767344833|Cl,-2. 4551531159,2.1984279202,4.9715881155|Cl,-2.243142653,2.2003167358,1.46 24124848|Cl,-2.2437534301,-0.842130518,3.2195460367|Cl,-6.111177449,3. 1202235967,3.0264450636|Cl,-6.1117244648,0.0535229342,4.7970593994|Cl, -8.4838960618,0.0674156757,1.2795442915|Cl,-5.6905486499,-2.0603098311 ,1.1082240264|Cl,-5.6902008846,0.9823719074,-0.6485035528||Version=IA3 2W-G09RevB.01|State=1-A|HF=-131.4684639|RMSD=3.725e-009|RMSF=1.966e-00 5|Dipole=0.0167218,-0.0118043,-0.0204918|Quadrupole=-0.2066401,0.22744 77,-0.0208076,-0.0435571,-0.0755766,-0.215021|PG=C01 [X(Cl8Si3)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 5 minutes 58.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 01 13:31:41 2010.