Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3598/Gau-3636.inp -scrdir=/var/condor/execute/dir_3598/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3637. 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_Si2H4Cl2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.80328 -0.37705 0. H -2.61993 0.54691 0.80017 H -2.61996 -1.53198 -0.40008 Si -1.02327 0.72603 -1.9106 H -1.51327 0.03307 -3.11085 H -1.51325 2.11196 -1.9106 Cl 1.13673 0.726 -1.9106 Cl -0.12329 -1.05589 1.17576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 2.34 estimate D2E/DX2 ! ! R4 R(1,8) 2.16 estimate D2E/DX2 ! ! R5 R(4,5) 1.47 estimate D2E/DX2 ! ! R6 R(4,6) 1.47 estimate D2E/DX2 ! ! R7 R(4,7) 2.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 120.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -120.0 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 120.0 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -120.0 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 0.0 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 1 0 -2.619934 0.546914 0.800166 3 1 0 -2.619960 -1.531980 -0.400082 4 14 0 -1.023265 0.726027 -1.910602 5 1 0 -1.513274 0.033068 -3.110852 6 1 0 -1.513248 2.111962 -1.910602 7 17 0 1.136735 0.726001 -1.910603 8 17 0 -0.123287 -1.055892 1.175755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.470000 0.000000 3 H 1.470000 2.400500 0.000000 4 Si 2.340000 3.151142 3.151143 0.000000 5 H 3.151142 4.096925 3.320000 1.470000 0.000000 6 H 3.151142 3.319999 4.096926 1.470000 2.400500 7 Cl 3.675704 4.636043 4.636044 2.160000 2.990535 8 Cl 2.160000 2.990535 2.990535 3.675704 4.636043 6 7 8 6 H 0.000000 7 Cl 2.990535 0.000000 8 Cl 4.636043 3.780000 0.000000 Stoichiometry Cl2H4Si2 Framework group C1[X(Cl2H4Si2)] 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 1.007091 0.000000 2 1 0 -1.660000 1.700056 1.200250 3 1 0 -1.660001 1.700056 -1.200249 4 14 0 1.170000 1.007092 0.000000 5 1 0 1.659999 1.700056 -1.200250 6 1 0 1.659999 1.700056 1.200250 7 17 0 1.890000 -1.029376 0.000000 8 17 0 -1.890000 -1.029376 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4211589 1.4719667 1.0540972 Standard basis: LANL2DZ (5D, 7F) There are 40 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. 40 basis functions, 64 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.8748428672 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= 300 NPrTT= 840 LenC2= 301 LenP2D= 778. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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=1399280. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.1065504822 A.U. after 12 cycles Convg = 0.9915D-09 -V/T = 3.3943 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.82473 -0.81853 -0.60274 -0.53748 -0.42681 Alpha occ. eigenvalues -- -0.40975 -0.39740 -0.38797 -0.38093 -0.32224 Alpha occ. eigenvalues -- -0.32115 -0.31829 -0.30424 Alpha virt. eigenvalues -- -0.07367 -0.01061 0.01503 0.01672 0.06668 Alpha virt. eigenvalues -- 0.10307 0.14338 0.25554 0.26509 0.27808 Alpha virt. eigenvalues -- 0.27916 0.29199 0.32580 0.66306 0.70158 Alpha virt. eigenvalues -- 0.73566 0.74909 0.76988 0.79983 0.93025 Alpha virt. eigenvalues -- 0.98079 1.01679 1.07783 4.78510 6.35672 Alpha virt. eigenvalues -- 7.86713 12.28565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.539227 0.327495 0.327495 0.223257 -0.023964 -0.023964 2 H 0.327495 0.788805 -0.018960 -0.023964 0.000353 -0.000342 3 H 0.327495 -0.018960 0.788805 -0.023963 -0.000342 0.000353 4 Si 0.223257 -0.023964 -0.023963 2.539227 0.327495 0.327495 5 H -0.023964 0.000353 -0.000342 0.327495 0.788805 -0.018960 6 H -0.023964 -0.000342 0.000353 0.327495 -0.018960 0.788805 7 Cl -0.041362 0.000230 0.000230 0.263860 -0.021260 -0.021260 8 Cl 0.263860 -0.021260 -0.021260 -0.041362 0.000230 0.000230 7 8 1 Si -0.041362 0.263860 2 H 0.000230 -0.021260 3 H 0.000230 -0.021260 4 Si 0.263860 -0.041362 5 H -0.021260 0.000230 6 H -0.021260 0.000230 7 Cl 7.121687 0.001118 8 Cl 0.001118 7.121687 Mulliken atomic charges: 1 1 Si 0.407956 2 H -0.052357 3 H -0.052357 4 Si 0.407956 5 H -0.052357 6 H -0.052357 7 Cl -0.303242 8 Cl -0.303243 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.303242 4 Si 0.303243 7 Cl -0.303242 8 Cl -0.303243 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 516.4727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.4414 Z= 0.0000 Tot= 4.4414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3635 YY= -49.9507 ZZ= -50.1772 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5330 YY= 1.8797 ZZ= 1.6533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.9576 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.6329 XXZ= 0.0000 XZZ= 0.0000 YZZ= -3.9770 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -858.0326 YYYY= -398.8137 ZZZZ= -103.0777 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -212.7530 XXZZ= -159.3376 YYZZ= -89.4297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.987484286725D+01 E-N=-1.790276592155D+02 KE= 1.675095515440D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 778. 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 -0.002805915 0.002697783 -0.004672550 2 1 -0.001215115 0.001471814 0.003709137 3 1 -0.001215189 -0.003948098 0.000579921 4 14 -0.005573657 -0.001216408 0.002106855 5 1 0.000611324 -0.001365034 -0.003894001 6 1 0.000611376 0.004054853 -0.000764844 7 17 0.006194408 0.001133556 -0.001963501 8 17 0.003392768 -0.002828466 0.004898982 ------------------------------------------------------------------- Cartesian Forces: Max 0.006194408 RMS 0.003099677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006194403 RMS 0.003262644 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 0.05722 0.05722 0.05978 0.05978 Eigenvalues --- 0.13294 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18253 0.18253 0.18253 0.18253 0.21232 Eigenvalues --- 0.21232 0.22461 0.22461 RFO step: Lambda=-1.64590520D-03 EMin= 2.40369062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03947206 RMS(Int)= 0.00027025 Iteration 2 RMS(Cart)= 0.00035348 RMS(Int)= 0.00010987 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00362 0.00000 0.01965 0.01965 2.79755 R2 2.77790 0.00362 0.00000 0.01965 0.01965 2.79755 R3 4.42196 0.00553 0.00000 0.04109 0.04109 4.46305 R4 4.08181 0.00619 0.00000 0.02895 0.02895 4.11076 R5 2.77790 0.00362 0.00000 0.01965 0.01965 2.79755 R6 2.77790 0.00362 0.00000 0.01965 0.01965 2.79755 R7 4.08181 0.00619 0.00000 0.02895 0.02895 4.11076 A1 1.91063 -0.00127 0.00000 -0.00047 -0.00072 1.90991 A2 1.91063 0.00191 0.00000 0.01512 0.01494 1.92557 A3 1.91063 -0.00394 0.00000 -0.02519 -0.02528 1.88535 A4 1.91063 0.00191 0.00000 0.01512 0.01494 1.92557 A5 1.91063 -0.00394 0.00000 -0.02519 -0.02528 1.88535 A6 1.91063 0.00532 0.00000 0.02060 0.02050 1.93114 A7 1.91063 0.00191 0.00000 0.01512 0.01494 1.92557 A8 1.91063 0.00191 0.00000 0.01512 0.01494 1.92557 A9 1.91063 0.00532 0.00000 0.02060 0.02050 1.93114 A10 1.91063 -0.00127 0.00000 -0.00047 -0.00072 1.90991 A11 1.91063 -0.00394 0.00000 -0.02519 -0.02528 1.88535 A12 1.91063 -0.00394 0.00000 -0.02519 -0.02528 1.88535 D1 -2.09440 -0.00079 0.00000 -0.01795 -0.01803 -2.11243 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09440 -0.00040 0.00000 -0.00897 -0.00902 2.08538 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09439 0.00079 0.00000 0.01795 0.01803 2.11243 D6 -2.09440 0.00040 0.00000 0.00897 0.00902 -2.08538 D7 2.09439 -0.00040 0.00000 -0.00897 -0.00902 2.08538 D8 -2.09440 0.00040 0.00000 0.00897 0.00902 -2.08538 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006194 0.000450 NO RMS Force 0.003263 0.000300 NO Maximum Displacement 0.092298 0.001800 NO RMS Displacement 0.039684 0.001200 NO Predicted change in Energy=-8.324089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.811289 -0.381399 0.007534 2 1 0 -2.626858 0.536590 0.834410 3 1 0 -2.626884 -1.556474 -0.374019 4 14 0 -1.024027 0.731928 -1.920822 5 1 0 -1.496774 0.041699 -3.142164 6 1 0 -1.496748 2.134763 -1.933734 7 17 0 1.150836 0.754200 -1.959445 8 17 0 -0.147768 -1.082256 1.221419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.480399 0.000000 3 H 1.480399 2.416862 0.000000 4 Si 2.361745 3.193514 3.193514 0.000000 5 H 3.193514 4.163550 3.390270 1.480399 0.000000 6 H 3.193514 3.390269 4.163550 1.480399 2.416862 7 Cl 3.732663 4.703610 4.703611 2.175320 2.986021 8 Cl 2.175320 2.986021 2.986021 3.732663 4.703610 6 7 8 6 H 0.000000 7 Cl 2.986021 0.000000 8 Cl 4.703610 3.895746 0.000000 Stoichiometry Cl2H4Si2 Framework group C1[X(Cl2H4Si2)] 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 -1.180872 1.007242 0.000000 2 1 0 -1.695135 1.690476 1.208431 3 1 0 -1.695135 1.690476 -1.208431 4 14 0 1.180872 1.007242 0.000000 5 1 0 1.695135 1.690476 -1.208431 6 1 0 1.695135 1.690476 1.208431 7 17 0 1.947873 -1.028373 0.000000 8 17 0 -1.947873 -1.028373 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4251834 1.4005064 1.0176196 Standard basis: LANL2DZ (5D, 7F) There are 40 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. 40 basis functions, 64 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.2898242109 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= 300 NPrTT= 840 LenC2= 301 LenP2D= 778. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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=1399280. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.1075001951 A.U. after 11 cycles Convg = 0.6372D-10 -V/T = 3.4014 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 778. 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 -0.002542667 0.001277003 -0.002211756 2 1 0.000542677 -0.000110498 0.000249756 3 1 0.000542674 -0.000161056 0.000220552 4 14 -0.003582887 -0.000194078 0.000336209 5 1 0.000592745 -0.000090226 0.000097893 6 1 0.000592746 -0.000039673 0.000127079 7 17 0.002355694 0.000265007 -0.000459054 8 17 0.001499017 -0.000946479 0.001639321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582887 RMS 0.001276590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002366063 RMS 0.000786801 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= -9.50D-04 DEPred=-8.32D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0262D-01 Trust test= 1.14D+00 RLast= 1.01D-01 DXMaxT set to 3.03D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.05477 0.05560 0.05560 0.05791 Eigenvalues --- 0.13611 0.15281 0.16000 0.16000 0.16000 Eigenvalues --- 0.17836 0.18253 0.18253 0.18253 0.19946 Eigenvalues --- 0.21232 0.22259 0.22372 RFO step: Lambda=-7.33001545D-05 EMin= 2.40369062D-03 Quartic linear search produced a step of 0.20973. Iteration 1 RMS(Cart)= 0.00869312 RMS(Int)= 0.00004157 Iteration 2 RMS(Cart)= 0.00003848 RMS(Int)= 0.00003259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79755 -0.00023 0.00412 -0.00466 -0.00054 2.79701 R2 2.79755 -0.00023 0.00412 -0.00466 -0.00054 2.79701 R3 4.46305 -0.00013 0.00862 -0.00763 0.00099 4.46404 R4 4.11076 0.00237 0.00607 0.00882 0.01489 4.12565 R5 2.79755 -0.00023 0.00412 -0.00466 -0.00054 2.79701 R6 2.79755 -0.00023 0.00412 -0.00466 -0.00054 2.79701 R7 4.11076 0.00237 0.00607 0.00882 0.01489 4.12565 A1 1.90991 0.00018 -0.00015 0.00570 0.00547 1.91538 A2 1.92557 0.00013 0.00313 0.00006 0.00315 1.92872 A3 1.88535 -0.00082 -0.00530 -0.00358 -0.00890 1.87645 A4 1.92557 0.00013 0.00313 0.00006 0.00315 1.92872 A5 1.88535 -0.00082 -0.00530 -0.00358 -0.00890 1.87645 A6 1.93114 0.00114 0.00430 0.00126 0.00554 1.93668 A7 1.92557 0.00013 0.00313 0.00006 0.00315 1.92872 A8 1.92557 0.00013 0.00313 0.00006 0.00315 1.92872 A9 1.93114 0.00114 0.00430 0.00126 0.00554 1.93668 A10 1.90991 0.00018 -0.00015 0.00570 0.00547 1.91538 A11 1.88535 -0.00082 -0.00530 -0.00358 -0.00890 1.87645 A12 1.88535 -0.00082 -0.00530 -0.00358 -0.00890 1.87645 D1 -2.11243 -0.00041 -0.00378 -0.00722 -0.01103 -2.12346 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.08538 -0.00020 -0.00189 -0.00361 -0.00552 2.07986 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.11243 0.00041 0.00378 0.00722 0.01103 2.12346 D6 -2.08538 0.00020 0.00189 0.00361 0.00552 -2.07986 D7 2.08538 -0.00020 -0.00189 -0.00361 -0.00552 2.07986 D8 -2.08538 0.00020 0.00189 0.00361 0.00552 -2.07986 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.022964 0.001800 NO RMS Displacement 0.008710 0.001200 NO Predicted change in Energy=-6.296501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.815683 -0.380761 0.006430 2 1 0 -2.625509 0.535770 0.840032 3 1 0 -2.625535 -1.560933 -0.370499 4 14 0 -1.028246 0.732813 -1.922356 5 1 0 -1.492407 0.041509 -3.146035 6 1 0 -1.492382 2.138211 -1.935505 7 17 0 1.154212 0.761216 -1.971597 8 17 0 -0.153962 -1.088773 1.232709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.480115 0.000000 3 H 1.480115 2.421063 0.000000 4 Si 2.362270 3.197008 3.197008 0.000000 5 H 3.197008 4.173362 3.399324 1.480115 0.000000 6 H 3.197008 3.399323 4.173362 1.480115 2.421063 7 Cl 3.746596 4.716182 4.716182 2.183198 2.983602 8 Cl 2.183198 2.983602 2.983602 3.746596 4.716182 6 7 8 6 H 0.000000 7 Cl 2.983602 0.000000 8 Cl 4.716182 3.924456 0.000000 Stoichiometry Cl2H4Si2 Framework group C1[X(Cl2H4Si2)] 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 -1.181135 1.009286 0.000000 2 1 0 -1.699662 1.684921 1.210532 3 1 0 -1.699662 1.684921 -1.210531 4 14 0 1.181135 1.009286 0.000000 5 1 0 1.699662 1.684921 -1.210532 6 1 0 1.699662 1.684921 1.210531 7 17 0 1.962228 -1.029402 0.000000 8 17 0 -1.962228 -1.029402 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4176230 1.3849904 1.0088277 Standard basis: LANL2DZ (5D, 7F) There are 40 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. 40 basis functions, 64 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.1532876000 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= 300 NPrTT= 840 LenC2= 301 LenP2D= 778. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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=1399280. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.1075759280 A.U. after 11 cycles Convg = 0.1215D-09 -V/T = 3.4025 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 778. 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 -0.000671971 0.000339002 -0.000587153 2 1 0.000235752 -0.000013522 -0.000084280 3 1 0.000235753 0.000079746 -0.000030436 4 14 -0.000948792 -0.000052468 0.000090902 5 1 0.000141732 -0.000053214 0.000199860 6 1 0.000141732 -0.000146481 0.000146011 7 17 0.000503738 0.000023648 -0.000040971 8 17 0.000362056 -0.000176711 0.000306067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948792 RMS 0.000328245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000504799 RMS 0.000199798 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= -7.57D-05 DEPred=-6.30D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.0895D-01 1.0768D-01 Trust test= 1.20D+00 RLast= 3.59D-02 DXMaxT set to 3.03D-01 ITU= 1 1 0 Eigenvalues --- 0.00240 0.04808 0.05532 0.05532 0.05737 Eigenvalues --- 0.13583 0.15411 0.16000 0.16000 0.16000 Eigenvalues --- 0.16721 0.18253 0.18253 0.18253 0.19882 Eigenvalues --- 0.21232 0.22362 0.22544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.09420627D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20723 -0.20723 Iteration 1 RMS(Cart)= 0.00168900 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79701 -0.00018 -0.00011 -0.00073 -0.00084 2.79617 R2 2.79701 -0.00018 -0.00011 -0.00073 -0.00084 2.79617 R3 4.46404 -0.00048 0.00021 -0.00367 -0.00346 4.46058 R4 4.12565 0.00050 0.00309 0.00080 0.00388 4.12953 R5 2.79701 -0.00018 -0.00011 -0.00073 -0.00084 2.79617 R6 2.79701 -0.00018 -0.00011 -0.00073 -0.00084 2.79617 R7 4.12565 0.00050 0.00309 0.00080 0.00388 4.12953 A1 1.91538 0.00023 0.00113 0.00182 0.00294 1.91832 A2 1.92872 -0.00013 0.00065 -0.00088 -0.00023 1.92848 A3 1.87645 -0.00004 -0.00184 0.00024 -0.00161 1.87485 A4 1.92872 -0.00013 0.00065 -0.00088 -0.00023 1.92848 A5 1.87645 -0.00004 -0.00184 0.00024 -0.00161 1.87485 A6 1.93668 0.00010 0.00115 -0.00043 0.00072 1.93740 A7 1.92872 -0.00013 0.00065 -0.00088 -0.00023 1.92848 A8 1.92872 -0.00013 0.00065 -0.00088 -0.00023 1.92848 A9 1.93668 0.00010 0.00115 -0.00043 0.00072 1.93740 A10 1.91538 0.00023 0.00113 0.00182 0.00294 1.91832 A11 1.87645 -0.00004 -0.00184 0.00024 -0.00161 1.87485 A12 1.87645 -0.00004 -0.00184 0.00024 -0.00161 1.87485 D1 -2.12346 -0.00012 -0.00229 -0.00111 -0.00340 -2.12686 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.07986 -0.00006 -0.00114 -0.00055 -0.00170 2.07816 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12346 0.00012 0.00229 0.00111 0.00340 2.12686 D6 -2.07986 0.00006 0.00114 0.00055 0.00170 -2.07816 D7 2.07986 -0.00006 -0.00114 -0.00055 -0.00170 2.07816 D8 -2.07986 0.00006 0.00114 0.00055 0.00170 -2.07816 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.003408 0.001800 NO RMS Displacement 0.001689 0.001200 NO Predicted change in Energy=-4.639728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.816735 -0.380089 0.005266 2 1 0 -2.624326 0.537070 0.839555 3 1 0 -2.624352 -1.561170 -0.371863 4 14 0 -1.029909 0.732621 -1.922023 5 1 0 -1.492156 0.039955 -3.145120 6 1 0 -1.492130 2.138195 -1.933701 7 17 0 1.154561 0.761832 -1.972664 8 17 0 -0.154465 -1.089362 1.233729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.479670 0.000000 3 H 1.479670 2.422838 0.000000 4 Si 2.360437 3.194796 3.194796 0.000000 5 H 3.194796 4.172118 3.396531 1.479670 0.000000 6 H 3.194796 3.396531 4.172118 1.479670 2.422838 7 Cl 3.747638 4.715834 4.715834 2.185252 2.983433 8 Cl 2.185252 2.983433 2.983433 3.747638 4.715834 6 7 8 6 H 0.000000 7 Cl 2.983433 0.000000 8 Cl 4.715834 3.927012 0.000000 Stoichiometry Cl2H4Si2 Framework group C1[X(Cl2H4Si2)] 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 -1.180218 1.010119 0.000000 2 1 0 -1.698265 1.683554 1.211419 3 1 0 -1.698266 1.683554 -1.211419 4 14 0 1.180218 1.010119 0.000000 5 1 0 1.698266 1.683554 -1.211419 6 1 0 1.698266 1.683554 1.211419 7 17 0 1.963506 -1.029928 0.000000 8 17 0 -1.963506 -1.029928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4139194 1.3841581 1.0080982 Standard basis: LANL2DZ (5D, 7F) There are 40 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. 40 basis functions, 64 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.1408878740 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= 300 NPrTT= 840 LenC2= 301 LenP2D= 778. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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=1399280. SCF Done: E(RB3LYP) = -40.1075812327 A.U. after 8 cycles Convg = 0.2776D-09 -V/T = 3.4026 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 778. 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 -0.000086934 0.000031381 -0.000054352 2 1 0.000053899 0.000006160 -0.000039701 3 1 0.000053899 0.000031302 -0.000025187 4 14 -0.000107064 0.000002917 -0.000005047 5 1 0.000018374 -0.000018938 0.000061831 6 1 0.000018374 -0.000044079 0.000047314 7 17 0.000024423 -0.000004801 0.000008316 8 17 0.000025030 -0.000003941 0.000006826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107064 RMS 0.000042055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137678 RMS 0.000045246 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= -5.30D-06 DEPred=-4.64D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 1.04D-02 DXNew= 5.0895D-01 3.1239D-02 Trust test= 1.14D+00 RLast= 1.04D-02 DXMaxT set to 3.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.04590 0.05534 0.05534 0.05733 Eigenvalues --- 0.12696 0.15631 0.16000 0.16000 0.16000 Eigenvalues --- 0.16298 0.18253 0.18253 0.18253 0.18872 Eigenvalues --- 0.21232 0.22170 0.22367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.56060473D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36646 -0.43704 0.07058 Iteration 1 RMS(Cart)= 0.00071446 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79617 -0.00005 -0.00027 -0.00001 -0.00028 2.79589 R2 2.79617 -0.00005 -0.00027 -0.00001 -0.00028 2.79589 R3 4.46058 -0.00014 -0.00134 0.00011 -0.00123 4.45935 R4 4.12953 0.00002 0.00037 -0.00009 0.00028 4.12981 R5 2.79617 -0.00005 -0.00027 -0.00001 -0.00028 2.79589 R6 2.79617 -0.00005 -0.00027 -0.00001 -0.00028 2.79589 R7 4.12953 0.00002 0.00037 -0.00009 0.00028 4.12981 A1 1.91832 0.00008 0.00069 0.00015 0.00084 1.91916 A2 1.92848 -0.00005 -0.00031 -0.00005 -0.00036 1.92813 A3 1.87485 0.00003 0.00004 -0.00005 -0.00001 1.87484 A4 1.92848 -0.00005 -0.00031 -0.00005 -0.00036 1.92813 A5 1.87485 0.00003 0.00004 -0.00005 -0.00001 1.87484 A6 1.93740 -0.00001 -0.00013 0.00005 -0.00008 1.93732 A7 1.92848 -0.00005 -0.00031 -0.00005 -0.00036 1.92813 A8 1.92848 -0.00005 -0.00031 -0.00005 -0.00036 1.92813 A9 1.93740 -0.00001 -0.00013 0.00005 -0.00008 1.93732 A10 1.91832 0.00008 0.00069 0.00015 0.00084 1.91916 A11 1.87485 0.00003 0.00004 -0.00005 -0.00001 1.87484 A12 1.87485 0.00003 0.00004 -0.00005 -0.00001 1.87484 D1 -2.12686 -0.00002 -0.00047 -0.00012 -0.00058 -2.12744 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.07816 -0.00001 -0.00023 -0.00006 -0.00029 2.07787 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12686 0.00002 0.00047 0.00012 0.00058 2.12744 D6 -2.07816 0.00001 0.00023 0.00006 0.00029 -2.07787 D7 2.07816 -0.00001 -0.00023 -0.00006 -0.00029 2.07787 D8 -2.07816 0.00001 0.00023 0.00006 0.00029 -2.07787 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001635 0.001800 YES RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-2.210322D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4797 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4797 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3604 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.1853 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4797 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4797 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1853 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9115 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 110.494 -DE/DX = -0.0001 ! ! A3 A(2,1,8) 107.4209 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.494 -DE/DX = -0.0001 ! ! A5 A(3,1,8) 107.4209 -DE/DX = 0.0 ! ! A6 A(4,1,8) 111.0046 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.494 -DE/DX = -0.0001 ! ! A8 A(1,4,6) 110.494 -DE/DX = -0.0001 ! ! A9 A(1,4,7) 111.0046 -DE/DX = 0.0 ! ! A10 A(5,4,6) 109.9115 -DE/DX = 0.0001 ! ! A11 A(5,4,7) 107.4209 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.4209 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -121.8601 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 119.0699 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 121.8601 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -119.07 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 119.0699 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -119.07 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.816735 -0.380089 0.005266 2 1 0 -2.624326 0.537070 0.839555 3 1 0 -2.624352 -1.561170 -0.371863 4 14 0 -1.029909 0.732621 -1.922023 5 1 0 -1.492156 0.039955 -3.145120 6 1 0 -1.492130 2.138195 -1.933701 7 17 0 1.154561 0.761832 -1.972664 8 17 0 -0.154465 -1.089362 1.233729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.479670 0.000000 3 H 1.479670 2.422838 0.000000 4 Si 2.360437 3.194796 3.194796 0.000000 5 H 3.194796 4.172118 3.396531 1.479670 0.000000 6 H 3.194796 3.396531 4.172118 1.479670 2.422838 7 Cl 3.747638 4.715834 4.715834 2.185252 2.983433 8 Cl 2.185252 2.983433 2.983433 3.747638 4.715834 6 7 8 6 H 0.000000 7 Cl 2.983433 0.000000 8 Cl 4.715834 3.927012 0.000000 Stoichiometry Cl2H4Si2 Framework group C1[X(Cl2H4Si2)] 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 -1.180218 1.010119 0.000000 2 1 0 -1.698265 1.683554 1.211419 3 1 0 -1.698266 1.683554 -1.211419 4 14 0 1.180218 1.010119 0.000000 5 1 0 1.698266 1.683554 -1.211419 6 1 0 1.698266 1.683554 1.211419 7 17 0 1.963506 -1.029928 0.000000 8 17 0 -1.963506 -1.029928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4139194 1.3841581 1.0080982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.81935 -0.81433 -0.60225 -0.53844 -0.42628 Alpha occ. eigenvalues -- -0.40556 -0.39840 -0.38453 -0.38011 -0.32073 Alpha occ. eigenvalues -- -0.31965 -0.31675 -0.30471 Alpha virt. eigenvalues -- -0.07962 -0.02083 0.00975 0.01581 0.06518 Alpha virt. eigenvalues -- 0.09518 0.14180 0.25459 0.26360 0.27649 Alpha virt. eigenvalues -- 0.27884 0.29398 0.32272 0.67679 0.70247 Alpha virt. eigenvalues -- 0.74030 0.75006 0.76754 0.78429 0.92635 Alpha virt. eigenvalues -- 0.97569 1.01327 1.07248 4.75929 6.21157 Alpha virt. eigenvalues -- 7.82951 12.19328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.538989 0.327229 0.327229 0.217960 -0.022217 -0.022217 2 H 0.327229 0.784689 -0.017861 -0.022217 0.000294 -0.000319 3 H 0.327229 -0.017861 0.784689 -0.022217 -0.000319 0.000294 4 Si 0.217960 -0.022217 -0.022217 2.538989 0.327229 0.327229 5 H -0.022217 0.000294 -0.000319 0.327229 0.784689 -0.017861 6 H -0.022217 -0.000319 0.000294 0.327229 -0.017861 0.784689 7 Cl -0.036055 0.000179 0.000179 0.261292 -0.021812 -0.021812 8 Cl 0.261292 -0.021812 -0.021812 -0.036055 0.000179 0.000179 7 8 1 Si -0.036055 0.261292 2 H 0.000179 -0.021812 3 H 0.000179 -0.021812 4 Si 0.261292 -0.036055 5 H -0.021812 0.000179 6 H -0.021812 0.000179 7 Cl 7.124407 0.001048 8 Cl 0.001048 7.124407 Mulliken atomic charges: 1 1 Si 0.407790 2 H -0.050182 3 H -0.050182 4 Si 0.407790 5 H -0.050182 6 H -0.050182 7 Cl -0.307426 8 Cl -0.307426 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.307426 4 Si 0.307426 7 Cl -0.307426 8 Cl -0.307426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 533.6117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.6254 Z= 0.0000 Tot= 4.6254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2871 YY= -49.8417 ZZ= -50.2201 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1708 YY= 2.2746 ZZ= 1.8962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4036 ZZZ= 0.0000 XYY= 0.0000 XXY= 8.4623 XXZ= 0.0000 XZZ= 0.0000 YZZ= -3.8163 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -913.0056 YYYY= -399.0056 ZZZZ= -103.8488 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -220.4148 XXZZ= -167.5874 YYZZ= -89.4665 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.914088787400D+01 E-N=-1.775589374853D+02 KE= 1.669367020929D+01 1\1\GINC-CHWS-135\FOpt\RB3LYP\LANL2DZ\Cl2H4Si2\CONDOR_JOB\28-Oct-2010\ 0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\e clipsed_Si2H4Cl2\\0,1\Si,-1.8167345697,-0.3800893129,0.0052663097\H,-2 .6243264124,0.537070064,0.8395553745\H,-2.6243524491,-1.5611697932,-0. 3718628617\Si,-1.0299088197,0.7326207684,-1.92202264\H,-1.4921557344,0 .0399552894,-3.1451197209\H,-1.4921300844,2.1381951225,-1.9337014465\C l,1.1545613736,0.7618318283,-1.9726639842\Cl,-0.1544652339,-1.08936246 89,1.2337288148\\Version=EM64L-G09RevB.01\State=1-A\HF=-40.1075812\RMS D=2.776e-10\RMSF=4.206e-05\Dipole=-1.7156789,0.3033135,-0.5253184\Quad rupole=1.1586688,0.415224,-1.5738928,-0.753002,1.3042439,1.7225916\PG= C01 [X(Cl2H4Si2)]\\@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 1 minutes 6.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:09:29 2010.