Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3583/Gau-3621.inp -scrdir=/var/condor/execute/dir_3583/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3622. 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; ------------- anti_Si2H4Cl2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.80328 -0.37705 0. H -1.3133 -1.76298 0. H -1.31327 0.31591 1.20025 Si -1.02327 0.72603 -1.9106 H -1.51327 0.03307 -3.11085 Cl -3.96328 -0.37702 0. Cl 1.13673 0.726 -1.9106 H -1.51325 2.11196 -1.9106 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(1,6) 2.16 estimate D2E/DX2 ! ! R5 R(4,5) 1.47 estimate D2E/DX2 ! ! R6 R(4,7) 2.16 estimate D2E/DX2 ! ! R7 R(4,8) 1.47 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(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,8) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,8) 109.4713 estimate D2E/DX2 ! ! A12 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -60.0 estimate D2E/DX2 ! ! D7 D(6,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(6,1,4,7) 180.0 estimate D2E/DX2 ! ! D9 D(6,1,4,8) 60.0 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 -1.313296 -1.762984 0.000000 3 1 0 -1.313270 0.315909 1.200250 4 14 0 -1.023265 0.726027 -1.910602 5 1 0 -1.513274 0.033068 -3.110852 6 17 0 -3.963279 -0.377023 0.000000 7 17 0 1.136735 0.726001 -1.910603 8 1 0 -1.513248 2.111962 -1.910602 --------------------------------------------------------------------- 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 3.597665 4.324997 1.470000 0.000000 6 Cl 2.160000 2.990535 2.990535 3.675704 3.980967 7 Cl 3.675704 3.980967 3.980968 2.160000 2.990535 8 H 3.151142 4.324997 3.597666 1.470000 2.400500 6 7 8 6 Cl 0.000000 7 Cl 5.556726 0.000000 8 H 3.980967 2.990535 0.000000 Stoichiometry Cl2H4Si2 Framework group CS[SG(Cl2Si2),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.170000 0.000000 2 1 0 0.692965 1.660000 1.200250 3 1 0 0.692965 1.660000 -1.200250 4 14 0 0.000000 -1.170000 0.000000 5 1 0 -0.692964 -1.659999 1.200250 6 17 0 -2.036468 1.890000 0.000000 7 17 0 2.036467 -1.890000 0.000000 8 1 0 -0.692964 -1.659999 -1.200250 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1826316 0.8622914 0.8028135 Standard basis: LANL2DZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 12 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 48.1691872958 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 40 RedAO= T NBF= 28 12 NBsUse= 40 1.00D-06 NBFU= 28 12 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=1399344. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.1109233690 A.U. after 12 cycles Convg = 0.6595D-09 -V/T = 3.3955 ********************************************************************** 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 -- -0.83014 -0.82806 -0.60255 -0.53953 -0.42694 Alpha occ. eigenvalues -- -0.41185 -0.39817 -0.39343 -0.38348 -0.33840 Alpha occ. eigenvalues -- -0.32766 -0.32613 -0.30493 Alpha virt. eigenvalues -- -0.07266 -0.00106 0.00306 0.02248 0.08112 Alpha virt. eigenvalues -- 0.08113 0.12234 0.25556 0.27080 0.27236 Alpha virt. eigenvalues -- 0.28993 0.29544 0.31040 0.70712 0.71596 Alpha virt. eigenvalues -- 0.72738 0.73402 0.74454 0.74973 0.92787 Alpha virt. eigenvalues -- 0.99902 1.02287 1.05948 4.79218 6.21400 Alpha virt. eigenvalues -- 8.19285 11.88691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.522382 0.333561 0.333561 0.239680 -0.025821 0.236613 2 H 0.333561 0.780127 -0.018921 -0.025821 -0.000376 -0.021506 3 H 0.333561 -0.018921 0.780127 -0.025821 0.000230 -0.021506 4 Si 0.239680 -0.025821 -0.025821 2.522382 0.333561 -0.024878 5 H -0.025821 -0.000376 0.000230 0.333561 0.780127 0.000487 6 Cl 0.236613 -0.021506 -0.021506 -0.024878 0.000487 7.145364 7 Cl -0.024878 0.000487 0.000487 0.236613 -0.021506 0.000098 8 H -0.025821 0.000230 -0.000376 0.333561 -0.018920 0.000487 7 8 1 Si -0.024878 -0.025821 2 H 0.000487 0.000230 3 H 0.000487 -0.000376 4 Si 0.236613 0.333561 5 H -0.021506 -0.018920 6 Cl 0.000098 0.000487 7 Cl 7.145365 -0.021506 8 H -0.021506 0.780127 Mulliken atomic charges: 1 1 Si 0.410724 2 H -0.047782 3 H -0.047782 4 Si 0.410724 5 H -0.047782 6 Cl -0.315159 7 Cl -0.315159 8 H -0.047782 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.315159 4 Si 0.315159 6 Cl -0.315159 7 Cl -0.315159 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 614.3072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4566 YY= -55.1554 ZZ= -50.1213 XY= 8.9168 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5455 YY= -0.2443 ZZ= 4.7898 XY= 8.9168 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -706.9993 YYYY= -855.7794 ZZZZ= -102.8495 XXXY= 298.5334 XXXZ= 0.0000 YYYX= 301.2301 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -285.9484 XXZZ= -132.4905 YYZZ= -158.8350 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 89.4907 N-N= 4.816918729580D+01 E-N=-1.755011471331D+02 KE= 1.674460776734D+01 Symmetry A' KE= 1.114141534310D+01 Symmetry A" KE= 5.603192424240D+00 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014789255 0.000690892 -0.001196974 2 1 -0.001421830 -0.003844025 0.000549303 3 1 -0.001421765 0.001446331 0.003603689 4 14 -0.014789202 -0.000690896 0.001196982 5 1 0.001421746 -0.001446332 -0.003603700 6 17 -0.007721180 0.000324419 -0.000561747 7 17 0.007721166 -0.000324424 0.000561756 8 1 0.001421811 0.003844035 -0.000549307 ------------------------------------------------------------------- Cartesian Forces: Max 0.014789255 RMS 0.005122406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007722379 RMS 0.003228652 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=-1.98845967D-03 EMin= 2.40369062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02560451 RMS(Int)= 0.00056290 Iteration 2 RMS(Cart)= 0.00033378 RMS(Int)= 0.00044849 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00044849 ClnCor: largest displacement from symmetrization is 2.08D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00315 0.00000 0.01707 0.01707 2.79497 R2 2.77790 0.00315 0.00000 0.01707 0.01707 2.79497 R3 4.42196 0.00120 0.00000 0.00888 0.00888 4.43084 R4 4.08181 0.00772 0.00000 0.03603 0.03603 4.11784 R5 2.77790 0.00315 0.00000 0.01707 0.01707 2.79497 R6 4.08181 0.00772 0.00000 0.03603 0.03603 4.11784 R7 2.77790 0.00315 0.00000 0.01707 0.01707 2.79497 A1 1.91063 -0.00105 0.00000 0.01489 0.01373 1.92436 A2 1.91063 0.00379 0.00000 0.02705 0.02650 1.93713 A3 1.91063 -0.00129 0.00000 -0.02211 -0.02192 1.88872 A4 1.91063 0.00379 0.00000 0.02705 0.02650 1.93713 A5 1.91063 -0.00129 0.00000 -0.02211 -0.02192 1.88872 A6 1.91063 -0.00395 0.00000 -0.02476 -0.02457 1.88606 A7 1.91063 0.00379 0.00000 0.02705 0.02650 1.93713 A8 1.91063 -0.00395 0.00000 -0.02476 -0.02457 1.88606 A9 1.91063 0.00379 0.00000 0.02705 0.02650 1.93713 A10 1.91063 -0.00129 0.00000 -0.02211 -0.02192 1.88872 A11 1.91063 -0.00105 0.00000 0.01489 0.01372 1.92436 A12 1.91063 -0.00129 0.00000 -0.02211 -0.02192 1.88872 D1 1.04720 -0.00336 0.00000 -0.05136 -0.05207 0.99513 D2 -1.04720 -0.00168 0.00000 -0.02568 -0.02603 -1.07323 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00168 0.00000 0.02568 0.02603 1.07323 D6 -1.04720 0.00336 0.00000 0.05136 0.05207 -0.99513 D7 -1.04720 -0.00168 0.00000 -0.02568 -0.02603 -1.07323 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.04720 0.00168 0.00000 0.02568 0.02603 1.07323 Item Value Threshold Converged? Maximum Force 0.007722 0.000450 NO RMS Force 0.003229 0.000300 NO Maximum Displacement 0.056541 0.001800 NO RMS Displacement 0.025450 0.001200 NO Predicted change in Energy=-1.030689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.781174 -0.382070 0.008696 2 1 0 -1.321650 -1.787884 0.016714 3 1 0 -1.321624 0.313886 1.230170 4 14 0 -1.045370 0.731048 -1.919299 5 1 0 -1.504919 0.035092 -3.140772 6 17 0 -3.960225 -0.377753 0.001265 7 17 0 1.133681 0.726731 -1.911867 8 1 0 -1.504894 2.136862 -1.927316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.479033 0.000000 3 H 1.479033 2.426914 0.000000 4 Si 2.344697 3.188964 3.188964 0.000000 5 H 3.188964 3.650554 4.383658 1.479033 0.000000 6 Cl 2.179068 2.991786 2.991786 3.662565 4.008910 7 Cl 3.662565 4.008911 4.008911 2.179068 2.991786 8 H 3.188964 4.383658 3.650554 1.479033 2.426914 6 7 8 6 Cl 0.000000 7 Cl 5.552282 0.000000 8 H 4.008910 2.991786 0.000000 Stoichiometry Cl2H4Si2 Framework group CS[SG(Cl2Si2),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.663120 -0.966785 0.000000 2 1 0 -1.506301 -1.030871 1.213457 3 1 0 -1.506301 -1.030871 -1.213457 4 14 0 0.663120 0.966785 0.000000 5 1 0 1.506300 1.030871 1.213457 6 17 0 0.663120 -2.695780 0.000000 7 17 0 -0.663120 2.695780 0.000000 8 1 0 1.506300 1.030871 -1.213457 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8560914 0.8651568 0.8030289 Standard basis: LANL2DZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 12 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 47.9671468093 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 40 RedAO= T NBF= 28 12 NBsUse= 40 1.00D-06 NBFU= 28 12 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=1399344. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.1122583763 A.U. after 13 cycles Convg = 0.2399D-09 -V/T = 3.4012 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.008239407 -0.000442006 0.000765402 2 1 -0.000958954 0.000156335 -0.000027396 3 1 -0.000958957 -0.000054425 -0.000149077 4 14 -0.008239388 0.000442006 -0.000765402 5 1 0.000958952 0.000054428 0.000149077 6 17 -0.004014389 0.000312391 -0.000540991 7 17 0.004014380 -0.000312393 0.000540995 8 1 0.000958949 -0.000156337 0.000027392 ------------------------------------------------------------------- Cartesian Forces: Max 0.008239407 RMS 0.002693572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004016392 RMS 0.001414991 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-03 DEPred=-1.03D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0569D-01 Trust test= 1.30D+00 RLast= 1.35D-01 DXMaxT set to 4.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.04473 0.05666 0.05831 0.05831 Eigenvalues --- 0.13362 0.14661 0.16000 0.16000 0.16000 Eigenvalues --- 0.17585 0.18253 0.18253 0.18253 0.20771 Eigenvalues --- 0.21232 0.22373 0.22392 RFO step: Lambda=-2.45446658D-04 EMin= 2.40369062D-03 Quartic linear search produced a step of 0.58024. Iteration 1 RMS(Cart)= 0.01376284 RMS(Int)= 0.00051958 Iteration 2 RMS(Cart)= 0.00027546 RMS(Int)= 0.00047327 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00047327 ClnCor: largest displacement from symmetrization is 9.12D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79497 -0.00045 0.00990 -0.01161 -0.00171 2.79326 R2 2.79497 -0.00045 0.00990 -0.01161 -0.00171 2.79326 R3 4.43084 -0.00067 0.00515 -0.01197 -0.00682 4.42401 R4 4.11784 0.00402 0.02091 0.01348 0.03439 4.15224 R5 2.79497 -0.00045 0.00990 -0.01161 -0.00171 2.79326 R6 4.11784 0.00402 0.02091 0.01348 0.03439 4.15224 R7 2.79497 -0.00045 0.00990 -0.01161 -0.00171 2.79326 A1 1.92436 -0.00008 0.00796 0.00762 0.01437 1.93873 A2 1.93713 0.00109 0.01537 0.00098 0.01573 1.95286 A3 1.88872 0.00010 -0.01272 0.00035 -0.01218 1.87654 A4 1.93713 0.00109 0.01537 0.00098 0.01573 1.95286 A5 1.88872 0.00010 -0.01272 0.00035 -0.01218 1.87654 A6 1.88606 -0.00240 -0.01426 -0.01071 -0.02478 1.86129 A7 1.93713 0.00109 0.01537 0.00098 0.01573 1.95286 A8 1.88606 -0.00240 -0.01426 -0.01071 -0.02478 1.86129 A9 1.93713 0.00109 0.01537 0.00098 0.01573 1.95286 A10 1.88872 0.00010 -0.01272 0.00035 -0.01218 1.87654 A11 1.92436 -0.00008 0.00796 0.00762 0.01437 1.93873 A12 1.88872 0.00010 -0.01272 0.00035 -0.01218 1.87654 D1 0.99513 -0.00144 -0.03021 -0.01117 -0.04209 0.95304 D2 -1.07323 -0.00072 -0.01511 -0.00558 -0.02105 -1.09428 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.07323 0.00072 0.01511 0.00558 0.02105 1.09428 D6 -0.99513 0.00144 0.03021 0.01117 0.04209 -0.95304 D7 -1.07323 -0.00072 -0.01511 -0.00558 -0.02104 -1.09428 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.07323 0.00072 0.01511 0.00558 0.02104 1.09428 Item Value Threshold Converged? Maximum Force 0.004016 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.039773 0.001800 NO RMS Displacement 0.013738 0.001200 NO Predicted change in Energy=-3.081271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.760127 -0.384494 0.012894 2 1 0 -1.322576 -1.796355 0.020786 3 1 0 -1.322550 0.314595 1.239542 4 14 0 -1.066417 0.733472 -1.923496 5 1 0 -1.503994 0.034383 -3.150144 6 17 0 -3.957277 -0.373105 -0.006785 7 17 0 1.130734 0.722083 -1.903817 8 1 0 -1.503968 2.145333 -1.931388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.478129 0.000000 3 H 1.478129 2.437514 0.000000 4 Si 2.341087 3.200918 3.200918 0.000000 5 H 3.200918 3.665967 4.402362 1.478129 0.000000 6 Cl 2.197268 2.994671 2.994671 3.640792 4.008161 7 Cl 3.640792 4.008161 4.008161 2.197268 2.994671 8 H 3.200918 4.402362 3.665967 1.478129 2.437514 6 7 8 6 Cl 0.000000 7 Cl 5.539497 0.000000 8 H 4.008161 2.994671 0.000000 Stoichiometry Cl2H4Si2 Framework group CS[SG(Cl2Si2),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.121502 -0.335268 0.000000 2 1 0 -1.829701 0.109648 1.218757 3 1 0 -1.829701 0.109648 -1.218757 4 14 0 1.121502 0.335268 0.000000 5 1 0 1.829701 -0.109649 1.218757 6 17 0 -1.121502 -2.532536 0.000000 7 17 0 1.121502 2.532536 0.000000 8 1 0 1.829701 -0.109649 -1.218757 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6075635 0.8713417 0.8063636 Standard basis: LANL2DZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 12 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 47.9046049101 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 40 RedAO= T NBF= 28 12 NBsUse= 40 1.00D-06 NBFU= 28 12 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=1399344. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.1126112014 A.U. after 13 cycles Convg = 0.2385D-09 -V/T = 3.4031 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001004139 -0.000247534 0.000428721 2 1 -0.000013015 0.000390231 -0.000119955 3 1 -0.000013021 -0.000091231 -0.000397927 4 14 -0.001004140 0.000247534 -0.000428721 5 1 0.000013022 0.000091232 0.000397928 6 17 -0.000574569 0.000131069 -0.000227006 7 17 0.000574566 -0.000131069 0.000227006 8 1 0.000013017 -0.000390232 0.000119955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004140 RMS 0.000406805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000681496 RMS 0.000334450 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-04 DEPred=-3.08D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 6.8229D-01 3.1410D-01 Trust test= 1.15D+00 RLast= 1.05D-01 DXMaxT set to 4.06D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.04131 0.05456 0.05965 0.05965 Eigenvalues --- 0.13154 0.14474 0.16000 0.16000 0.16000 Eigenvalues --- 0.17035 0.18253 0.18253 0.18253 0.20991 Eigenvalues --- 0.21232 0.22369 0.22501 RFO step: Lambda=-1.22981977D-05 EMin= 2.40369062D-03 Quartic linear search produced a step of 0.11225. Iteration 1 RMS(Cart)= 0.00382082 RMS(Int)= 0.00002456 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00002419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002419 ClnCor: largest displacement from symmetrization is 8.74D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79326 -0.00038 -0.00019 -0.00148 -0.00167 2.79159 R2 2.79326 -0.00038 -0.00019 -0.00148 -0.00167 2.79159 R3 4.42401 -0.00047 -0.00077 -0.00292 -0.00368 4.42033 R4 4.15224 0.00058 0.00386 0.00127 0.00513 4.15737 R5 2.79326 -0.00038 -0.00019 -0.00148 -0.00167 2.79159 R6 4.15224 0.00058 0.00386 0.00127 0.00513 4.15737 R7 2.79326 -0.00038 -0.00019 -0.00148 -0.00167 2.79159 A1 1.93873 0.00020 0.00161 0.00069 0.00224 1.94097 A2 1.95286 -0.00014 0.00177 -0.00154 0.00019 1.95304 A3 1.87654 0.00038 -0.00137 0.00233 0.00097 1.87751 A4 1.95286 -0.00014 0.00177 -0.00154 0.00019 1.95304 A5 1.87654 0.00038 -0.00137 0.00233 0.00097 1.87751 A6 1.86129 -0.00068 -0.00278 -0.00204 -0.00481 1.85647 A7 1.95286 -0.00014 0.00177 -0.00154 0.00019 1.95304 A8 1.86129 -0.00068 -0.00278 -0.00204 -0.00481 1.85647 A9 1.95286 -0.00014 0.00177 -0.00154 0.00019 1.95304 A10 1.87654 0.00038 -0.00137 0.00233 0.00097 1.87751 A11 1.93873 0.00020 0.00161 0.00069 0.00224 1.94097 A12 1.87654 0.00038 -0.00137 0.00233 0.00097 1.87751 D1 0.95304 -0.00005 -0.00472 0.00148 -0.00328 0.94977 D2 -1.09428 -0.00002 -0.00236 0.00074 -0.00164 -1.09591 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09428 0.00002 0.00236 -0.00074 0.00164 1.09591 D6 -0.95304 0.00005 0.00472 -0.00148 0.00328 -0.94977 D7 -1.09428 -0.00002 -0.00236 0.00074 -0.00164 -1.09591 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.09428 0.00002 0.00236 -0.00074 0.00164 1.09591 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.008608 0.001800 NO RMS Displacement 0.003827 0.001200 NO Predicted change in Energy=-9.663854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.757078 -0.384455 0.012826 2 1 0 -1.320059 -1.795564 0.018999 3 1 0 -1.320033 0.315747 1.237964 4 14 0 -1.069465 0.733433 -1.923428 5 1 0 -1.506511 0.033232 -3.148567 6 17 0 -3.956884 -0.370475 -0.011340 7 17 0 1.130340 0.719454 -1.899262 8 1 0 -1.506485 2.144542 -1.929602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.477246 0.000000 3 H 1.477246 2.437931 0.000000 4 Si 2.339137 3.198695 3.198695 0.000000 5 H 3.198695 3.662340 4.399573 1.477246 0.000000 6 Cl 2.199983 2.997440 2.997440 3.634815 4.001187 7 Cl 3.634815 4.001187 4.001187 2.199983 2.997440 8 H 3.198695 4.399573 3.662340 1.477246 2.437931 6 7 8 6 Cl 0.000000 7 Cl 5.534622 0.000000 8 H 4.001187 2.997440 0.000000 Stoichiometry Cl2H4Si2 Framework group CS[SG(Cl2Si2),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.122167 -0.329593 0.000000 2 1 0 -1.827465 0.116426 1.218966 3 1 0 -1.827465 0.116426 -1.218966 4 14 0 1.122167 0.329593 0.000000 5 1 0 1.827465 -0.116426 1.218966 6 17 0 -1.122167 -2.529575 0.000000 7 17 0 1.122167 2.529575 0.000000 8 1 0 1.827465 -0.116426 -1.218966 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5694596 0.8733824 0.8077790 Standard basis: LANL2DZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 12 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 47.9159838940 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 40 RedAO= T NBF= 28 12 NBsUse= 40 1.00D-06 NBFU= 28 12 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=1399344. SCF Done: E(RB3LYP) = -40.1126228036 A.U. after 8 cycles Convg = 0.1541D-09 -V/T = 3.4031 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000032324 -0.000093957 0.000162737 2 1 0.000032023 0.000105797 -0.000033085 3 1 0.000032022 -0.000024247 -0.000108166 4 14 -0.000032326 0.000093957 -0.000162737 5 1 -0.000032021 0.000024247 0.000108166 6 17 -0.000014289 0.000041814 -0.000072424 7 17 0.000014290 -0.000041814 0.000072424 8 1 -0.000032022 -0.000105798 0.000033085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162737 RMS 0.000076475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209119 RMS 0.000090808 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= -1.16D-05 DEPred=-9.66D-06 R= 1.20D+00 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 6.8229D-01 3.9095D-02 Trust test= 1.20D+00 RLast= 1.30D-02 DXMaxT set to 4.06D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.04327 0.05451 0.05996 0.05996 Eigenvalues --- 0.12520 0.14177 0.15827 0.16000 0.16000 Eigenvalues --- 0.16000 0.18253 0.18253 0.18253 0.19519 Eigenvalues --- 0.21232 0.21746 0.22377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.78003395D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23055 -0.23055 Iteration 1 RMS(Cart)= 0.00144641 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 9.01D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79159 -0.00009 -0.00038 -0.00011 -0.00050 2.79109 R2 2.79159 -0.00009 -0.00038 -0.00011 -0.00050 2.79109 R3 4.42033 -0.00008 -0.00085 0.00011 -0.00074 4.41959 R4 4.15737 0.00002 0.00118 -0.00073 0.00045 4.15782 R5 2.79159 -0.00009 -0.00038 -0.00011 -0.00050 2.79109 R6 4.15737 0.00002 0.00118 -0.00073 0.00045 4.15782 R7 2.79159 -0.00009 -0.00038 -0.00011 -0.00050 2.79109 A1 1.94097 0.00006 0.00052 -0.00019 0.00033 1.94130 A2 1.95304 -0.00006 0.00004 -0.00045 -0.00041 1.95263 A3 1.87751 0.00014 0.00022 0.00069 0.00092 1.87842 A4 1.95304 -0.00006 0.00004 -0.00045 -0.00041 1.95263 A5 1.87751 0.00014 0.00022 0.00069 0.00092 1.87842 A6 1.85647 -0.00021 -0.00111 -0.00019 -0.00130 1.85517 A7 1.95304 -0.00006 0.00004 -0.00045 -0.00041 1.95263 A8 1.85647 -0.00021 -0.00111 -0.00019 -0.00130 1.85517 A9 1.95304 -0.00006 0.00004 -0.00045 -0.00041 1.95263 A10 1.87751 0.00014 0.00022 0.00069 0.00092 1.87842 A11 1.94097 0.00006 0.00052 -0.00019 0.00033 1.94130 A12 1.87751 0.00014 0.00022 0.00069 0.00092 1.87842 D1 0.94977 0.00002 -0.00076 0.00096 0.00020 0.94997 D2 -1.09591 0.00001 -0.00038 0.00048 0.00010 -1.09581 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09591 -0.00001 0.00038 -0.00048 -0.00010 1.09581 D6 -0.94977 -0.00002 0.00076 -0.00096 -0.00020 -0.94997 D7 -1.09591 0.00001 -0.00038 0.00048 0.00010 -1.09581 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.09591 -0.00001 0.00038 -0.00048 -0.00010 1.09581 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.003283 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-7.339666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.756562 -0.384432 0.012786 2 1 0 -1.318949 -1.795084 0.018329 3 1 0 -1.318923 0.316087 1.237213 4 14 0 -1.069981 0.733410 -1.923389 5 1 0 -1.507621 0.032891 -3.147816 6 17 0 -3.956581 -0.369472 -0.013078 7 17 0 1.130037 0.718450 -1.897525 8 1 0 -1.507595 2.144062 -1.928931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.476982 0.000000 3 H 1.476982 2.437770 0.000000 4 Si 2.338747 3.197739 3.197739 0.000000 5 H 3.197739 3.660815 4.398214 1.476982 0.000000 6 Cl 2.200222 2.998409 2.998409 3.632918 3.998235 7 Cl 3.632918 3.998235 3.998235 2.200222 2.998409 8 H 3.197739 4.398214 3.660815 1.476982 2.437770 6 7 8 6 Cl 0.000000 7 Cl 5.532486 0.000000 8 H 3.998235 2.998409 0.000000 Stoichiometry Cl2H4Si2 Framework group CS[SG(Cl2Si2),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.122408 -0.328078 0.000000 2 1 0 -1.826525 0.119151 1.218885 3 1 0 -1.826525 0.119151 -1.218885 4 14 0 1.122408 0.328078 0.000000 5 1 0 1.826525 -0.119151 1.218885 6 17 0 -1.122408 -2.528300 0.000000 7 17 0 1.122408 2.528300 0.000000 8 1 0 1.826525 -0.119151 -1.218885 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5598134 0.8741653 0.8083607 Standard basis: LANL2DZ (5D, 7F) There are 28 symmetry adapted basis functions of A' symmetry. There are 12 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 47.9243638014 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 40 RedAO= T NBF= 28 12 NBsUse= 40 1.00D-06 NBFU= 28 12 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=1399344. SCF Done: E(RB3LYP) = -40.1126236348 A.U. after 7 cycles Convg = 0.9580D-09 -V/T = 3.4031 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 776. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000050843 -0.000018510 0.000032061 2 1 0.000011850 0.000004023 0.000000283 3 1 0.000011850 -0.000002257 -0.000003343 4 14 0.000050842 0.000018510 -0.000032061 5 1 -0.000011849 0.000002257 0.000003343 6 17 0.000038806 0.000007263 -0.000012581 7 17 -0.000038805 -0.000007263 0.000012581 8 1 -0.000011849 -0.000004023 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050843 RMS 0.000022334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041378 RMS 0.000018002 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= -8.31D-07 DEPred=-7.34D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.11D-03 DXMaxT set to 4.06D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00240 0.04102 0.05456 0.06005 0.06005 Eigenvalues --- 0.12672 0.13796 0.14845 0.16000 0.16000 Eigenvalues --- 0.16000 0.18253 0.18253 0.18253 0.18644 Eigenvalues --- 0.21232 0.22102 0.22381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.28064522D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32897 -0.40239 0.07342 Iteration 1 RMS(Cart)= 0.00025421 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.79D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79109 0.00000 -0.00004 0.00003 -0.00001 2.79108 R2 2.79109 0.00000 -0.00004 0.00003 -0.00001 2.79108 R3 4.41959 0.00001 0.00003 0.00010 0.00013 4.41972 R4 4.15782 -0.00004 -0.00023 -0.00004 -0.00027 4.15755 R5 2.79109 0.00000 -0.00004 0.00003 -0.00001 2.79108 R6 4.15782 -0.00004 -0.00023 -0.00004 -0.00027 4.15755 R7 2.79109 0.00000 -0.00004 0.00003 -0.00001 2.79108 A1 1.94130 0.00000 -0.00006 -0.00002 -0.00007 1.94123 A2 1.95263 0.00000 -0.00015 0.00006 -0.00008 1.95255 A3 1.87842 0.00002 0.00023 0.00000 0.00024 1.87866 A4 1.95263 0.00000 -0.00015 0.00006 -0.00008 1.95255 A5 1.87842 0.00002 0.00023 0.00000 0.00024 1.87866 A6 1.85517 -0.00004 -0.00007 -0.00013 -0.00020 1.85497 A7 1.95263 0.00000 -0.00015 0.00006 -0.00008 1.95255 A8 1.85517 -0.00004 -0.00007 -0.00013 -0.00020 1.85497 A9 1.95263 0.00000 -0.00015 0.00006 -0.00008 1.95255 A10 1.87842 0.00002 0.00023 0.00000 0.00024 1.87866 A11 1.94130 0.00000 -0.00006 -0.00002 -0.00007 1.94123 A12 1.87842 0.00002 0.00023 0.00000 0.00024 1.87866 D1 0.94997 0.00001 0.00031 -0.00008 0.00023 0.95020 D2 -1.09581 0.00000 0.00015 -0.00004 0.00012 -1.09570 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09581 0.00000 -0.00015 0.00004 -0.00012 1.09570 D6 -0.94997 -0.00001 -0.00031 0.00008 -0.00023 -0.95020 D7 -1.09581 0.00000 0.00015 -0.00004 0.00012 -1.09570 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.09581 0.00000 -0.00015 0.00004 -0.00012 1.09570 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-2.992076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.477 -DE/DX = 0.0 ! ! R2 R(1,3) 1.477 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3387 -DE/DX = 0.0 ! ! R4 R(1,6) 2.2002 -DE/DX = 0.0 ! ! R5 R(4,5) 1.477 -DE/DX = 0.0 ! ! R6 R(4,7) 2.2002 -DE/DX = 0.0 ! ! R7 R(4,8) 1.477 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2284 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.8777 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6258 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.8777 -DE/DX = 0.0 ! ! A5 A(3,1,6) 107.6258 -DE/DX = 0.0 ! ! A6 A(4,1,6) 106.2936 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.8777 -DE/DX = 0.0 ! ! A8 A(1,4,7) 106.2936 -DE/DX = 0.0 ! ! A9 A(1,4,8) 111.8777 -DE/DX = 0.0 ! ! A10 A(5,4,7) 107.6258 -DE/DX = 0.0 ! ! A11 A(5,4,8) 111.2284 -DE/DX = 0.0 ! ! A12 A(7,4,8) 107.6258 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 54.4291 -DE/DX = 0.0 ! ! D2 D(2,1,4,7) -62.7854 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,7) 62.7854 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -54.4291 -DE/DX = 0.0 ! ! D7 D(6,1,4,5) -62.7854 -DE/DX = 0.0 ! ! D8 D(6,1,4,7) 180.0 -DE/DX = 0.0 ! ! D9 D(6,1,4,8) 62.7854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.756562 -0.384432 0.012786 2 1 0 -1.318949 -1.795084 0.018329 3 1 0 -1.318923 0.316087 1.237213 4 14 0 -1.069981 0.733410 -1.923389 5 1 0 -1.507621 0.032891 -3.147816 6 17 0 -3.956581 -0.369472 -0.013078 7 17 0 1.130037 0.718450 -1.897525 8 1 0 -1.507595 2.144062 -1.928931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.476982 0.000000 3 H 1.476982 2.437770 0.000000 4 Si 2.338747 3.197739 3.197739 0.000000 5 H 3.197739 3.660815 4.398214 1.476982 0.000000 6 Cl 2.200222 2.998409 2.998409 3.632918 3.998235 7 Cl 3.632918 3.998235 3.998235 2.200222 2.998409 8 H 3.197739 4.398214 3.660815 1.476982 2.437770 6 7 8 6 Cl 0.000000 7 Cl 5.532486 0.000000 8 H 3.998235 2.998409 0.000000 Stoichiometry Cl2H4Si2 Framework group CS[SG(Cl2Si2),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.122408 -0.328078 0.000000 2 1 0 -1.826525 0.119151 1.218885 3 1 0 -1.826525 0.119151 -1.218885 4 14 0 1.122408 0.328078 0.000000 5 1 0 1.826525 -0.119151 1.218885 6 17 0 -1.122408 -2.528300 0.000000 7 17 0 1.122408 2.528300 0.000000 8 1 0 1.826525 -0.119151 -1.218885 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5598134 0.8741653 0.8083607 ********************************************************************** 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 -- -0.82133 -0.81900 -0.60374 -0.54103 -0.42873 Alpha occ. eigenvalues -- -0.40560 -0.40056 -0.39041 -0.38035 -0.33257 Alpha occ. eigenvalues -- -0.32402 -0.32206 -0.30494 Alpha virt. eigenvalues -- -0.07573 -0.00887 -0.00566 0.01525 0.07200 Alpha virt. eigenvalues -- 0.07242 0.13534 0.25413 0.26638 0.27073 Alpha virt. eigenvalues -- 0.28992 0.29469 0.30818 0.71017 0.71545 Alpha virt. eigenvalues -- 0.73292 0.74145 0.74710 0.75150 0.92186 Alpha virt. eigenvalues -- 0.99023 1.03792 1.05034 4.66065 6.13825 Alpha virt. eigenvalues -- 8.22041 11.87192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.520281 0.334502 0.334502 0.239702 -0.023314 0.228412 2 H 0.334502 0.771052 -0.017621 -0.023314 -0.000327 -0.020966 3 H 0.334502 -0.017621 0.771052 -0.023314 0.000178 -0.020966 4 Si 0.239702 -0.023314 -0.023314 2.520281 0.334502 -0.025034 5 H -0.023314 -0.000327 0.000178 0.334502 0.771052 0.000405 6 Cl 0.228412 -0.020966 -0.020966 -0.025034 0.000405 7.164080 7 Cl -0.025034 0.000405 0.000405 0.228412 -0.020966 0.000112 8 H -0.023314 0.000178 -0.000327 0.334502 -0.017621 0.000405 7 8 1 Si -0.025034 -0.023314 2 H 0.000405 0.000178 3 H 0.000405 -0.000327 4 Si 0.228412 0.334502 5 H -0.020966 -0.017621 6 Cl 0.000112 0.000405 7 Cl 7.164080 -0.020966 8 H -0.020966 0.771052 Mulliken atomic charges: 1 1 Si 0.414264 2 H -0.043908 3 H -0.043908 4 Si 0.414264 5 H -0.043908 6 Cl -0.326448 7 Cl -0.326448 8 H -0.043908 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.326448 4 Si 0.326448 6 Cl -0.326448 7 Cl -0.326448 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 613.7251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8094 YY= -65.5933 ZZ= -50.0551 XY= -6.4306 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3432 YY= -10.4407 ZZ= 5.0975 XY= -6.4306 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.9904 YYYY= -1098.7219 ZZZZ= -103.4960 XXXY= -238.3362 XXXZ= 0.0000 YYYX= -276.3078 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -273.9317 XXZZ= -101.5692 YYZZ= -189.1452 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -77.4407 N-N= 4.792436380144D+01 E-N=-1.750469455089D+02 KE= 1.669234380639D+01 Symmetry A' KE= 1.110009502563D+01 Symmetry A" KE= 5.592248780756D+00 1\1\GINC-CHWS-142\FOpt\RB3LYP\LANL2DZ\Cl2H4Si2\CONDOR_JOB\28-Oct-2010\ 0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\a nti_Si2H4Cl2\\0,1\Si,-1.7565623008,-0.3844318535,0.0127863358\H,-1.318 9489734,-1.7950842777,0.0183290945\H,-1.3189231237,0.3160869604,1.2372 134469\Si,-1.0699814888,0.7334100761,-1.9233887194\H,-1.5076206957,0.0 328912571,-3.1478158172\Cl,-3.956581033,-0.3694721811,-0.0130779394\Cl ,1.130037239,0.7184504402,-1.8975245075\H,-1.507594846,2.1440624913,-1 .928931467\\Version=EM64L-G09RevB.01\State=1-A'\HF=-40.1126236\RMSD=9. 580e-10\RMSF=2.233e-05\Dipole=0.,0.,0.\Quadrupole=-7.8900952,3.8675123 ,4.022583,-2.3098501,4.0010286,-0.1343929\PG=CS [SG(Cl2Si2),X(H4)]\\@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 51.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:09:08 2010.