Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3588/Gau-3626.inp -scrdir=/var/condor/execute/dir_3588/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3627. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 28-Oct-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=6280MB %NoSave %Chk=chk.chk ---------------------------------------------------------------- # 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; ----------------- eclipsed_Si2H2Cl4 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.80328 -0.37705 0. Si -1.02327 0.72603 -1.9106 H -1.9666 0.59222 1.09305 H -0.85991 2.15726 -1.61772 Cl 0.87949 -0.11034 -2.49848 Cl -2.44604 0.47758 -3.51671 Cl -3.70606 -1.30431 -0.43036 Cl -0.38053 -1.89223 0.58788 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(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,7) 2.16 estimate D2E/DX2 ! ! R4 R(1,8) 2.16 estimate D2E/DX2 ! ! R5 R(2,4) 1.47 estimate D2E/DX2 ! ! R6 R(2,5) 2.16 estimate D2E/DX2 ! ! R7 R(2,6) 2.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4713 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 120.0 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -120.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 120.0 estimate D2E/DX2 ! ! D5 D(7,1,2,5) -120.0 estimate D2E/DX2 ! ! D6 D(7,1,2,6) 0.0 estimate D2E/DX2 ! ! D7 D(8,1,2,4) -120.0 estimate D2E/DX2 ! ! D8 D(8,1,2,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,1,2,6) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.803279 -0.377049 0.000000 2 14 0 -1.023265 0.726027 -1.910602 3 1 0 -1.966600 0.592215 1.093048 4 1 0 -0.859914 2.157264 -1.617722 5 17 0 0.879493 -0.110341 -2.498479 6 17 0 -2.446038 0.477578 -3.516713 7 17 0 -3.706059 -1.304315 -0.430357 8 17 0 -0.380529 -1.892233 0.587879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.340000 0.000000 3 H 1.470000 3.151143 0.000000 4 H 3.151143 1.470000 3.320000 0.000000 5 Cl 3.675704 2.160000 4.636043 2.990535 0.000000 6 Cl 3.675704 2.160000 4.636043 2.990535 3.527266 7 Cl 2.160000 3.675704 2.990535 4.636044 5.170106 8 Cl 2.160000 3.675705 2.990535 4.636044 3.780000 6 7 8 6 Cl 0.000000 7 Cl 3.779999 0.000000 8 Cl 5.170107 3.527265 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 -1.170000 0.000000 0.678245 2 14 0 1.170000 0.000000 0.678245 3 1 0 -1.659999 0.000001 2.064175 4 1 0 1.660001 -0.000002 2.064174 5 17 0 1.889998 -1.763634 -0.339989 6 17 0 1.890001 1.763632 -0.339988 7 17 0 -1.889998 1.763634 -0.339989 8 17 0 -1.890002 -1.763631 -0.339988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0411273 0.7994668 0.4969962 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 98.1671758357 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 944. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 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) 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) 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=2027173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.8671256227 A.U. after 12 cycles Convg = 0.1116D-09 -V/T = 3.5617 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.86579 -0.85774 -0.84073 -0.83652 -0.61840 Alpha occ. eigenvalues -- -0.55048 -0.45921 -0.43733 -0.43139 -0.42831 Alpha occ. eigenvalues -- -0.41950 -0.35910 -0.35876 -0.35674 -0.34915 Alpha occ. eigenvalues -- -0.34734 -0.34603 -0.33777 -0.32518 Alpha virt. eigenvalues -- -0.09270 -0.08312 -0.06863 0.00294 0.01123 Alpha virt. eigenvalues -- 0.03130 0.12363 0.23343 0.25769 0.26341 Alpha virt. eigenvalues -- 0.27020 0.28717 0.31552 0.60903 0.61580 Alpha virt. eigenvalues -- 0.69855 0.70649 0.70815 0.72497 0.72659 Alpha virt. eigenvalues -- 0.73986 0.76263 0.77046 0.77141 0.79520 Alpha virt. eigenvalues -- 0.97260 1.04986 4.52697 5.96210 6.50972 Alpha virt. eigenvalues -- 6.73512 9.20573 13.62597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.711780 0.097245 0.281994 -0.024648 -0.037316 -0.037316 2 Si 0.097245 2.711780 -0.024648 0.281994 0.238082 0.238082 3 H 0.281994 -0.024648 0.818417 0.000335 0.000304 0.000304 4 H -0.024648 0.281994 0.000335 0.818417 -0.024444 -0.024444 5 Cl -0.037316 0.238082 0.000304 -0.024444 7.102865 -0.028070 6 Cl -0.037316 0.238082 0.000304 -0.024444 -0.028070 7.102864 7 Cl 0.238082 -0.037316 -0.024444 0.000304 0.000180 0.000539 8 Cl 0.238082 -0.037316 -0.024444 0.000304 0.000539 0.000180 7 8 1 Si 0.238082 0.238082 2 Si -0.037316 -0.037316 3 H -0.024444 -0.024444 4 H 0.000304 0.000304 5 Cl 0.000180 0.000539 6 Cl 0.000539 0.000180 7 Cl 7.102865 -0.028070 8 Cl -0.028070 7.102864 Mulliken atomic charges: 1 1 Si 0.532097 2 Si 0.532097 3 H -0.027817 4 H -0.027817 5 Cl -0.252140 6 Cl -0.252140 7 Cl -0.252140 8 Cl -0.252140 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.504280 2 Si 0.504280 5 Cl -0.252140 6 Cl -0.252140 7 Cl -0.252140 8 Cl -0.252140 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 955.2646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.8848 Tot= 3.8848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.0500 YY= -83.0510 ZZ= -69.8092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4133 YY= -5.4142 ZZ= 7.8275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.0391 XYY= 0.0000 XXY= 0.0000 XXZ= 6.0286 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1393 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1382.4360 YYYY= -1003.9288 ZZZZ= -227.9907 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -424.7701 XXZZ= -259.5734 YYZZ= -199.3380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.816717583571D+01 E-N=-3.333765132875D+02 KE= 2.688315179336D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 944. 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 0.000027722 -0.001976586 -0.001232745 2 14 -0.000027681 -0.002055918 -0.001095335 3 1 -0.001045529 -0.000475204 0.003140364 4 1 0.001045538 0.002482013 -0.001981731 5 17 0.001830859 0.001182305 -0.000878212 6 17 -0.000574599 0.001607495 -0.001614897 7 17 -0.001830917 -0.000169367 0.001463019 8 17 0.000574608 -0.000594738 0.002199536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003140364 RMS 0.001517986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006822054 RMS 0.002705271 Search for a local minimum. Step number 1 out of a maximum of 38 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 0.06085 0.06085 0.07532 0.07532 Eigenvalues --- 0.13294 0.16000 0.16000 0.18253 0.18253 Eigenvalues --- 0.21232 0.21232 0.21232 0.21232 0.23463 Eigenvalues --- 0.23463 0.24168 0.24168 RFO step: Lambda=-1.32076194D-03 EMin= 2.40369062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04349840 RMS(Int)= 0.00038400 Iteration 2 RMS(Cart)= 0.00035523 RMS(Int)= 0.00014952 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42196 0.00682 0.00000 0.05081 0.05081 4.47277 R2 2.77790 0.00214 0.00000 0.01163 0.01163 2.78953 R3 4.08181 0.00139 0.00000 0.00653 0.00653 4.08833 R4 4.08181 0.00139 0.00000 0.00653 0.00653 4.08833 R5 2.77790 0.00214 0.00000 0.01163 0.01163 2.78953 R6 4.08181 0.00139 0.00000 0.00653 0.00653 4.08833 R7 4.08181 0.00139 0.00000 0.00653 0.00653 4.08833 A1 1.91063 0.00319 0.00000 0.01692 0.01686 1.92749 A2 1.91063 0.00326 0.00000 0.01729 0.01706 1.92769 A3 1.91063 0.00326 0.00000 0.01729 0.01706 1.92769 A4 1.91063 -0.00395 0.00000 -0.02736 -0.02741 1.88322 A5 1.91063 -0.00395 0.00000 -0.02736 -0.02741 1.88322 A6 1.91063 -0.00182 0.00000 0.00322 0.00283 1.91346 A7 1.91063 0.00319 0.00000 0.01692 0.01686 1.92749 A8 1.91063 0.00326 0.00000 0.01729 0.01706 1.92769 A9 1.91063 0.00326 0.00000 0.01729 0.01706 1.92769 A10 1.91063 -0.00395 0.00000 -0.02736 -0.02741 1.88322 A11 1.91063 -0.00395 0.00000 -0.02736 -0.02741 1.88322 A12 1.91063 -0.00182 0.00000 0.00322 0.00283 1.91346 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 -0.00089 0.00000 -0.01256 -0.01264 2.08175 D3 -2.09439 0.00089 0.00000 0.01256 0.01264 -2.08175 D4 2.09440 -0.00089 0.00000 -0.01256 -0.01264 2.08175 D5 -2.09440 -0.00177 0.00000 -0.02512 -0.02529 -2.11968 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09439 0.00089 0.00000 0.01256 0.01264 -2.08175 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09439 0.00177 0.00000 0.02511 0.02529 2.11968 Item Value Threshold Converged? Maximum Force 0.006822 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.091903 0.001800 NO RMS Displacement 0.043434 0.001200 NO Predicted change in Energy=-6.704611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.807760 -0.394473 0.004577 2 14 0 -1.018784 0.721279 -1.927980 3 1 0 -1.979562 0.560469 1.117051 4 1 0 -0.846953 2.162178 -1.657217 5 17 0 0.900244 -0.075623 -2.530318 6 17 0 -2.433934 0.513824 -3.551200 7 17 0 -3.726809 -1.314529 -0.384370 8 17 0 -0.392632 -1.903977 0.636512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.366889 0.000000 3 H 1.476154 3.197057 0.000000 4 H 3.197057 1.476154 3.397769 0.000000 5 Cl 3.722988 2.163454 4.690543 2.970312 0.000000 6 Cl 3.722989 2.163453 4.690544 2.970312 3.536437 7 Cl 2.163454 3.722988 2.970312 4.690544 5.248771 8 Cl 2.163453 3.722990 2.970312 4.690544 3.878559 6 7 8 6 Cl 0.000000 7 Cl 3.878558 0.000000 8 Cl 5.248772 3.536437 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 -1.183444 0.000000 0.659602 2 14 0 1.183445 0.000000 0.659602 3 1 0 -1.698884 0.000001 2.042841 4 1 0 1.698885 -0.000001 2.042841 5 17 0 1.939278 -1.768220 -0.331684 6 17 0 1.939280 1.768217 -0.331684 7 17 0 -1.939278 1.768219 -0.331684 8 17 0 -1.939281 -1.768217 -0.331684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0413050 0.7677900 0.4824339 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 97.3020425673 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 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=2027173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.8678233217 A.U. after 11 cycles Convg = 0.8350D-09 -V/T = 3.5643 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. 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 0.000151725 0.000362278 -0.000286880 2 14 -0.000151690 -0.000067318 0.000457209 3 1 -0.000097557 -0.000358941 0.000111411 4 1 0.000097541 -0.000082985 -0.000366555 5 17 0.000557502 0.000003611 0.000078625 6 17 -0.000475378 0.000186182 -0.000237692 7 17 -0.000557524 0.000069914 -0.000036183 8 17 0.000475381 -0.000112741 0.000280066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557524 RMS 0.000291761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000622393 RMS 0.000333161 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.98D-04 DEPred=-6.70D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 9.85D-02 DXNew= 5.0454D-01 2.9539D-01 Trust test= 1.04D+00 RLast= 9.85D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.05956 0.05956 0.06930 0.07190 Eigenvalues --- 0.13338 0.14986 0.16000 0.18253 0.18378 Eigenvalues --- 0.20994 0.21232 0.21232 0.21232 0.23394 Eigenvalues --- 0.23394 0.24172 0.25403 RFO step: Lambda=-1.65643690D-05 EMin= 2.40369062D-03 Quartic linear search produced a step of 0.08159. Iteration 1 RMS(Cart)= 0.00462033 RMS(Int)= 0.00001464 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47277 0.00008 0.00415 -0.00269 0.00145 4.47422 R2 2.78953 -0.00014 0.00095 -0.00159 -0.00065 2.78888 R3 4.08833 0.00047 0.00053 0.00196 0.00249 4.09083 R4 4.08833 0.00047 0.00053 0.00196 0.00249 4.09083 R5 2.78953 -0.00014 0.00095 -0.00159 -0.00065 2.78888 R6 4.08833 0.00047 0.00053 0.00196 0.00249 4.09083 R7 4.08833 0.00047 0.00053 0.00196 0.00249 4.09083 A1 1.92749 0.00062 0.00138 0.00201 0.00338 1.93087 A2 1.92769 -0.00015 0.00139 -0.00107 0.00030 1.92799 A3 1.92769 -0.00015 0.00139 -0.00107 0.00030 1.92799 A4 1.88322 -0.00038 -0.00224 -0.00180 -0.00404 1.87918 A5 1.88322 -0.00038 -0.00224 -0.00180 -0.00404 1.87918 A6 1.91346 0.00043 0.00023 0.00374 0.00394 1.91741 A7 1.92749 0.00062 0.00138 0.00201 0.00338 1.93087 A8 1.92769 -0.00015 0.00139 -0.00107 0.00030 1.92799 A9 1.92769 -0.00015 0.00139 -0.00107 0.00030 1.92799 A10 1.88322 -0.00038 -0.00224 -0.00180 -0.00404 1.87918 A11 1.88322 -0.00038 -0.00224 -0.00180 -0.00404 1.87918 A12 1.91346 0.00043 0.00023 0.00374 0.00394 1.91741 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.08175 -0.00017 -0.00103 -0.00164 -0.00268 2.07907 D3 -2.08175 0.00017 0.00103 0.00164 0.00268 -2.07907 D4 2.08175 -0.00017 -0.00103 -0.00164 -0.00268 2.07907 D5 -2.11968 -0.00035 -0.00206 -0.00328 -0.00536 -2.12505 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.08175 0.00017 0.00103 0.00164 0.00268 -2.07907 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.11968 0.00035 0.00206 0.00328 0.00536 2.12504 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.011084 0.001800 NO RMS Displacement 0.004621 0.001200 NO Predicted change in Energy=-1.178886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.807888 -0.396048 0.004086 2 14 0 -1.018656 0.720066 -1.929098 3 1 0 -1.981206 0.554959 1.119239 4 1 0 -0.845309 2.161318 -1.663082 5 17 0 0.904059 -0.073238 -2.529162 6 17 0 -2.436781 0.517385 -3.552084 7 17 0 -3.730624 -1.312335 -0.382883 8 17 0 -0.389785 -1.902961 0.640038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.367656 0.000000 3 H 1.475812 3.200957 0.000000 4 H 3.200957 1.475812 3.407633 0.000000 5 Cl 3.725078 2.164773 4.693635 2.967090 0.000000 6 Cl 3.725078 2.164772 4.693636 2.967090 3.543503 7 Cl 2.164772 3.725078 2.967090 4.693635 5.255678 8 Cl 2.164772 3.725078 2.967090 4.693637 3.881461 6 7 8 6 Cl 0.000000 7 Cl 3.881461 0.000000 8 Cl 5.255678 3.543503 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 -1.183828 0.000000 0.656693 2 14 0 1.183828 0.000000 0.656693 3 1 0 -1.703816 -0.000001 2.037864 4 1 0 1.703817 0.000001 2.037864 5 17 0 1.940730 -1.771752 -0.330340 6 17 0 1.940730 1.771751 -0.330341 7 17 0 -1.940730 1.771752 -0.330340 8 17 0 -1.940730 -1.771751 -0.330341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0383725 0.7672148 0.4812295 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 97.2249755371 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) 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) 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=2027173. SCF Done: E(RB3LYP) = -68.8678382866 A.U. after 8 cycles Convg = 0.5752D-09 -V/T = 3.5646 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. 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 0.000038505 0.000076217 -0.000082005 2 14 -0.000038494 -0.000032916 0.000107019 3 1 -0.000029006 -0.000090039 0.000042764 4 1 0.000029000 -0.000007985 -0.000099356 5 17 0.000122707 -0.000034606 0.000091550 6 17 -0.000156194 0.000014683 0.000006131 7 17 -0.000122713 0.000061988 -0.000075745 8 17 0.000156196 0.000012657 0.000009643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156196 RMS 0.000078571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000285586 RMS 0.000142376 Search for a local minimum. Step number 3 out of a maximum of 38 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 DE= -1.50D-05 DEPred=-1.18D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 1.53D-02 DXNew= 5.0454D-01 4.5845D-02 Trust test= 1.27D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00240 0.05945 0.05945 0.06332 0.07164 Eigenvalues --- 0.12111 0.13731 0.16000 0.18253 0.18395 Eigenvalues --- 0.20527 0.21232 0.21232 0.21232 0.23385 Eigenvalues --- 0.23385 0.24170 0.26204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.44403868D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31634 -0.31634 Iteration 1 RMS(Cart)= 0.00244174 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.47422 -0.00013 0.00046 -0.00117 -0.00071 4.47352 R2 2.78888 -0.00002 -0.00020 0.00009 -0.00012 2.78876 R3 4.09083 0.00010 0.00079 0.00006 0.00084 4.09167 R4 4.09083 0.00010 0.00079 0.00006 0.00084 4.09167 R5 2.78888 -0.00002 -0.00020 0.00009 -0.00012 2.78876 R6 4.09083 0.00010 0.00079 0.00006 0.00084 4.09167 R7 4.09083 0.00010 0.00079 0.00006 0.00084 4.09167 A1 1.93087 0.00025 0.00107 0.00105 0.00212 1.93298 A2 1.92799 -0.00023 0.00009 -0.00107 -0.00098 1.92701 A3 1.92799 -0.00023 0.00009 -0.00107 -0.00098 1.92701 A4 1.87918 -0.00003 -0.00128 0.00015 -0.00113 1.87805 A5 1.87918 -0.00003 -0.00128 0.00015 -0.00113 1.87805 A6 1.91741 0.00029 0.00125 0.00088 0.00213 1.91953 A7 1.93087 0.00025 0.00107 0.00105 0.00212 1.93298 A8 1.92799 -0.00023 0.00009 -0.00107 -0.00098 1.92701 A9 1.92799 -0.00023 0.00009 -0.00107 -0.00098 1.92701 A10 1.87918 -0.00003 -0.00128 0.00015 -0.00113 1.87805 A11 1.87918 -0.00003 -0.00128 0.00015 -0.00113 1.87805 A12 1.91741 0.00029 0.00125 0.00088 0.00213 1.91953 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.07907 -0.00003 -0.00085 0.00016 -0.00069 2.07838 D3 -2.07907 0.00003 0.00085 -0.00016 0.00068 -2.07839 D4 2.07907 -0.00003 -0.00085 0.00016 -0.00069 2.07838 D5 -2.12505 -0.00005 -0.00170 0.00033 -0.00137 -2.12642 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.07907 0.00003 0.00085 -0.00016 0.00068 -2.07839 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.12504 0.00005 0.00170 -0.00033 0.00137 2.12641 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.005314 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-1.974615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.807826 -0.395990 0.003915 2 14 0 -1.018719 0.719948 -1.928963 3 1 0 -1.982109 0.552645 1.120856 4 1 0 -0.844406 2.161561 -1.665894 5 17 0 0.904978 -0.073935 -2.526722 6 17 0 -2.439042 0.517249 -3.550619 7 17 0 -3.731543 -1.310571 -0.384707 8 17 0 -0.387524 -1.901760 0.639187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.367282 0.000000 3 H 1.475750 3.202734 0.000000 4 H 3.202734 1.475750 3.413056 0.000000 5 Cl 3.723862 2.165219 4.693900 2.966279 0.000000 6 Cl 3.723862 2.165219 4.693902 2.966279 3.546876 7 Cl 2.165219 3.723862 2.966279 4.693900 5.254981 8 Cl 2.165219 3.723862 2.966279 4.693902 3.877432 6 7 8 6 Cl 0.000000 7 Cl 3.877432 0.000000 8 Cl 5.254979 3.546876 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 -1.183641 -0.000001 0.656266 2 14 0 1.183641 0.000001 0.656266 3 1 0 -1.706528 -0.000003 2.036276 4 1 0 1.706528 0.000003 2.036276 5 17 0 1.938718 -1.773437 -0.330116 6 17 0 1.938715 1.773439 -0.330119 7 17 0 -1.938718 1.773437 -0.330116 8 17 0 -1.938715 -1.773439 -0.330119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0367291 0.7685728 0.4813500 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 97.2266889518 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) 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) 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=2027173. SCF Done: E(RB3LYP) = -68.8678407298 A.U. after 8 cycles Convg = 0.1534D-09 -V/T = 3.5647 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. 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 -0.000016859 -0.000022935 0.000041742 2 14 0.000016859 0.000024680 -0.000040732 3 1 -0.000006295 -0.000023423 0.000007043 4 1 0.000006294 -0.000005612 -0.000023805 5 17 -0.000024816 -0.000015756 0.000043054 6 17 -0.000009097 -0.000018543 0.000047862 7 17 0.000024815 0.000029409 -0.000035173 8 17 0.000009099 0.000032179 -0.000039990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047862 RMS 0.000026810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114716 RMS 0.000059134 Search for a local minimum. Step number 4 out of a maximum of 38 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= -2.44D-06 DEPred=-1.97D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 5.99D-03 DXNew= 5.0454D-01 1.7978D-02 Trust test= 1.24D+00 RLast= 5.99D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.05940 0.05940 0.07090 0.07171 Eigenvalues --- 0.09531 0.13346 0.16000 0.18253 0.18493 Eigenvalues --- 0.20110 0.21232 0.21232 0.21232 0.23163 Eigenvalues --- 0.23379 0.23379 0.24166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.55105644D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70258 -0.90536 0.20278 Iteration 1 RMS(Cart)= 0.00165677 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.47352 -0.00003 -0.00079 0.00057 -0.00022 4.47330 R2 2.78876 -0.00001 0.00005 -0.00014 -0.00009 2.78867 R3 4.09167 -0.00003 0.00009 -0.00014 -0.00005 4.09162 R4 4.09167 -0.00003 0.00009 -0.00014 -0.00005 4.09162 R5 2.78876 -0.00001 0.00005 -0.00014 -0.00009 2.78867 R6 4.09167 -0.00003 0.00009 -0.00014 -0.00005 4.09162 R7 4.09167 -0.00003 0.00009 -0.00014 -0.00005 4.09162 A1 1.93298 0.00009 0.00080 0.00049 0.00129 1.93428 A2 1.92701 -0.00011 -0.00075 -0.00016 -0.00090 1.92611 A3 1.92701 -0.00011 -0.00075 -0.00016 -0.00090 1.92611 A4 1.87805 0.00002 0.00003 -0.00004 -0.00001 1.87804 A5 1.87805 0.00002 0.00003 -0.00004 -0.00001 1.87804 A6 1.91953 0.00010 0.00069 -0.00010 0.00060 1.92013 A7 1.93298 0.00009 0.00080 0.00049 0.00129 1.93428 A8 1.92701 -0.00011 -0.00075 -0.00016 -0.00090 1.92611 A9 1.92701 -0.00011 -0.00075 -0.00016 -0.00090 1.92611 A10 1.87805 0.00002 0.00003 -0.00004 -0.00001 1.87804 A11 1.87805 0.00002 0.00003 -0.00004 -0.00001 1.87804 A12 1.91953 0.00010 0.00069 -0.00010 0.00060 1.92013 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.07838 0.00002 0.00006 0.00016 0.00023 2.07861 D3 -2.07839 -0.00002 -0.00006 -0.00017 -0.00023 -2.07862 D4 2.07838 0.00002 0.00006 0.00016 0.00023 2.07861 D5 -2.12642 0.00003 0.00013 0.00033 0.00045 -2.12596 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.07839 -0.00002 -0.00006 -0.00017 -0.00023 -2.07862 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.12641 -0.00003 -0.00013 -0.00033 -0.00046 2.12596 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003289 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-3.308567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.807807 -0.395494 0.004139 2 14 0 -1.018738 0.720389 -1.928645 3 1 0 -1.982677 0.551682 1.122160 4 1 0 -0.843838 2.162209 -1.667380 5 17 0 0.904675 -0.075044 -2.525160 6 17 0 -2.440004 0.516255 -3.549260 7 17 0 -3.731241 -1.309772 -0.386447 8 17 0 -0.386562 -1.901080 0.637647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.367167 0.000000 3 H 1.475701 3.203912 0.000000 4 H 3.203912 1.475701 3.416472 0.000000 5 Cl 3.722580 2.165193 4.693882 2.966207 0.000000 6 Cl 3.722580 2.165193 4.693886 2.966207 3.547575 7 Cl 2.165193 3.722580 2.966207 4.693882 5.252653 8 Cl 2.165193 3.722580 2.966207 4.693886 3.873635 6 7 8 6 Cl 0.000000 7 Cl 3.873635 0.000000 8 Cl 5.252649 3.547575 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 1.183583 0.000002 0.656781 2 14 0 -1.183583 -0.000002 0.656781 3 1 0 1.708236 0.000006 2.036068 4 1 0 -1.708236 -0.000006 2.036068 5 17 0 -1.936821 1.773785 -0.330321 6 17 0 -1.936814 -1.773790 -0.330326 7 17 0 1.936821 -1.773785 -0.330321 8 17 0 1.936814 1.773790 -0.330326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0362430 0.7697082 0.4817408 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 97.2468688891 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) 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) 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=2027173. SCF Done: E(RB3LYP) = -68.8678412043 A.U. after 11 cycles Convg = 0.6430D-09 -V/T = 3.5647 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. 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 -0.000011705 -0.000016280 0.000028839 2 14 0.000011703 0.000016835 -0.000028519 3 1 -0.000002422 -0.000003629 0.000005824 4 1 0.000002423 0.000003229 -0.000006055 5 17 -0.000017193 -0.000001693 0.000002848 6 17 0.000011295 -0.000006733 0.000011568 7 17 0.000017194 0.000001619 -0.000002890 8 17 -0.000011294 0.000006651 -0.000011614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028839 RMS 0.000012583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024688 RMS 0.000012308 Search for a local minimum. Step number 5 out of a maximum of 38 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= -4.75D-07 DEPred=-3.31D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.83D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00240 0.05936 0.05936 0.06355 0.07185 Eigenvalues --- 0.07967 0.14167 0.16000 0.18253 0.18628 Eigenvalues --- 0.19989 0.21232 0.21232 0.21232 0.22459 Eigenvalues --- 0.23374 0.23374 0.24162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.39924087D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65341 -1.03277 0.47028 -0.09092 Iteration 1 RMS(Cart)= 0.00043845 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.47330 0.00002 0.00026 0.00004 0.00029 4.47359 R2 2.78867 0.00000 -0.00008 0.00008 0.00000 2.78867 R3 4.09162 -0.00002 -0.00013 0.00003 -0.00009 4.09153 R4 4.09162 -0.00002 -0.00013 0.00003 -0.00009 4.09153 R5 2.78867 0.00000 -0.00008 0.00008 0.00000 2.78867 R6 4.09162 -0.00002 -0.00013 0.00003 -0.00009 4.09153 R7 4.09162 -0.00002 -0.00013 0.00003 -0.00009 4.09153 A1 1.93428 0.00002 0.00035 0.00004 0.00039 1.93467 A2 1.92611 -0.00001 -0.00019 -0.00001 -0.00020 1.92591 A3 1.92611 -0.00001 -0.00019 -0.00001 -0.00020 1.92591 A4 1.87804 0.00000 0.00005 0.00000 0.00006 1.87809 A5 1.87804 0.00000 0.00005 0.00000 0.00006 1.87809 A6 1.92013 0.00000 -0.00006 -0.00003 -0.00009 1.92004 A7 1.93428 0.00002 0.00035 0.00004 0.00039 1.93467 A8 1.92611 -0.00001 -0.00019 -0.00001 -0.00020 1.92591 A9 1.92611 -0.00001 -0.00019 -0.00001 -0.00020 1.92591 A10 1.87804 0.00000 0.00005 0.00000 0.00006 1.87809 A11 1.87804 0.00000 0.00005 0.00000 0.00006 1.87809 A12 1.92013 0.00000 -0.00006 -0.00003 -0.00009 1.92004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 2.07861 0.00001 0.00016 0.00003 0.00019 2.07880 D3 -2.07862 -0.00001 -0.00016 -0.00003 -0.00019 -2.07881 D4 2.07861 0.00001 0.00016 0.00003 0.00019 2.07880 D5 -2.12596 0.00002 0.00033 0.00005 0.00038 -2.12558 D6 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 -2.07862 -0.00001 -0.00016 -0.00003 -0.00019 -2.07881 D8 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 2.12596 -0.00002 -0.00033 -0.00006 -0.00039 2.12557 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-2.129341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3672 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4757 -DE/DX = 0.0 ! ! R3 R(1,7) 2.1652 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1652 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4757 -DE/DX = 0.0 ! ! R6 R(2,5) 2.1652 -DE/DX = 0.0 ! ! R7 R(2,6) 2.1652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8258 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.3579 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.3579 -DE/DX = 0.0 ! ! A4 A(3,1,7) 107.6036 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.6036 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.0153 -DE/DX = 0.0 ! ! A7 A(1,2,4) 110.8258 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.3579 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.3579 -DE/DX = 0.0 ! ! A10 A(4,2,5) 107.6036 -DE/DX = 0.0 ! ! A11 A(4,2,6) 107.6036 -DE/DX = 0.0 ! ! A12 A(5,2,6) 110.0153 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 119.0956 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -119.0959 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 119.0956 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) -121.8087 -DE/DX = 0.0 ! ! D6 D(7,1,2,6) -0.0002 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -119.0959 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -0.0002 -DE/DX = 0.0 ! ! D9 D(8,1,2,6) 121.8083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.807807 -0.395494 0.004139 2 14 0 -1.018738 0.720389 -1.928645 3 1 0 -1.982677 0.551682 1.122160 4 1 0 -0.843838 2.162209 -1.667380 5 17 0 0.904675 -0.075044 -2.525160 6 17 0 -2.440004 0.516255 -3.549260 7 17 0 -3.731241 -1.309772 -0.386447 8 17 0 -0.386562 -1.901080 0.637647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.367167 0.000000 3 H 1.475701 3.203912 0.000000 4 H 3.203912 1.475701 3.416472 0.000000 5 Cl 3.722580 2.165193 4.693882 2.966207 0.000000 6 Cl 3.722580 2.165193 4.693886 2.966207 3.547575 7 Cl 2.165193 3.722580 2.966207 4.693882 5.252653 8 Cl 2.165193 3.722580 2.966207 4.693886 3.873635 6 7 8 6 Cl 0.000000 7 Cl 3.873635 0.000000 8 Cl 5.252649 3.547575 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 1.183583 0.000002 0.656781 2 14 0 -1.183583 -0.000002 0.656781 3 1 0 1.708236 0.000006 2.036068 4 1 0 -1.708236 -0.000006 2.036068 5 17 0 -1.936821 1.773785 -0.330321 6 17 0 -1.936814 -1.773790 -0.330326 7 17 0 1.936821 -1.773785 -0.330321 8 17 0 1.936814 1.773790 -0.330326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0362430 0.7697082 0.4817408 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.86466 -0.85762 -0.84045 -0.83688 -0.61641 Alpha occ. eigenvalues -- -0.55142 -0.45721 -0.43699 -0.43027 -0.42806 Alpha occ. eigenvalues -- -0.42017 -0.36012 -0.35811 -0.35584 -0.34887 Alpha occ. eigenvalues -- -0.34777 -0.34712 -0.33935 -0.32598 Alpha virt. eigenvalues -- -0.09313 -0.08654 -0.07666 0.00195 0.01075 Alpha virt. eigenvalues -- 0.03176 0.11906 0.23394 0.25657 0.26258 Alpha virt. eigenvalues -- 0.27258 0.28805 0.31545 0.61467 0.62126 Alpha virt. eigenvalues -- 0.69861 0.70719 0.70924 0.72221 0.73437 Alpha virt. eigenvalues -- 0.73966 0.75372 0.76375 0.76849 0.78448 Alpha virt. eigenvalues -- 0.96784 1.04554 4.52392 5.98638 6.43330 Alpha virt. eigenvalues -- 6.71803 9.16108 13.43176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.703679 0.097386 0.287414 -0.023086 -0.034214 -0.034214 2 Si 0.097386 2.703679 -0.023086 0.287414 0.235572 0.235572 3 H 0.287414 -0.023086 0.810944 0.000213 0.000252 0.000252 4 H -0.023086 0.287414 0.000213 0.810944 -0.025905 -0.025905 5 Cl -0.034214 0.235572 0.000252 -0.025905 7.103832 -0.026613 6 Cl -0.034214 0.235572 0.000252 -0.025905 -0.026613 7.103832 7 Cl 0.235572 -0.034214 -0.025905 0.000252 0.000144 0.000785 8 Cl 0.235572 -0.034214 -0.025905 0.000252 0.000785 0.000144 7 8 1 Si 0.235572 0.235572 2 Si -0.034214 -0.034214 3 H -0.025905 -0.025905 4 H 0.000252 0.000252 5 Cl 0.000144 0.000785 6 Cl 0.000785 0.000144 7 Cl 7.103832 -0.026613 8 Cl -0.026613 7.103832 Mulliken atomic charges: 1 1 Si 0.531890 2 Si 0.531890 3 H -0.024181 4 H -0.024181 5 Cl -0.253855 6 Cl -0.253855 7 Cl -0.253855 8 Cl -0.253855 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.507709 2 Si 0.507709 5 Cl -0.253855 6 Cl -0.253855 7 Cl -0.253855 8 Cl -0.253855 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 977.3945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.7522 Tot= 3.7522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.7622 YY= -83.2887 ZZ= -69.9883 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7491 YY= -5.2756 ZZ= 8.0247 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.0460 XYY= 0.0000 XXY= 0.0000 XXZ= 5.9459 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2512 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1445.7182 YYYY= -1015.0187 ZZZZ= -222.0224 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -437.6074 XXZZ= -268.4077 YYZZ= -200.6874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.724686888914D+01 E-N=-3.315174292002D+02 KE= 2.685243846881D+01 1\1\GINC-CHWS-134\FOpt\RB3LYP\LANL2DZ\Cl4H2Si2\CONDOR_JOB\28-Oct-2010\ 0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\e clipsed_Si2H2Cl4\\0,1\Si,-1.8078067558,-0.3954936056,0.0041389949\Si,- 1.0187377589,0.7203892287,-1.9286450783\H,-1.9826773166,0.5516823984,1 .122159746\H,-0.8438378159,2.1622085519,-1.6673798016\Cl,0.904674963,- 0.075043582,-2.5251601733\Cl,-2.4400039503,0.5162550201,-3.5492596921\ Cl,-3.7312405183,-1.3097719979,-0.3864473711\Cl,-0.3865615883,-1.90107 99274,0.6376467455\\Version=EM64L-G09RevB.01\State=1-A\HF=-68.8678412\ RMSD=6.430e-10\RMSF=1.258e-05\Dipole=0.0000157,1.278452,0.7381141\Quad rupole=-3.7135779,3.9114807,-0.1979028,0.2952532,-0.5111877,3.5588375\ PG=C01 [X(Cl4H2Si2)]\\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 1 minutes 42.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:09:36 2010.