Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3584/Gau-3622.inp -scrdir=/var/condor/execute/dir_3584/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3623. 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_Si2H4Br2 ------------- 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 H -1.51325 2.11196 -1.9106 Br -4.11328 -0.37702 0. Br 1.28673 0.726 -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(1,7) 2.31 estimate D2E/DX2 ! ! R5 R(4,5) 1.47 estimate D2E/DX2 ! ! R6 R(4,6) 1.47 estimate D2E/DX2 ! ! R7 R(4,8) 2.31 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(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 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(1,4,8) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,8) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 180.0 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 1 0 -1.513248 2.111962 -1.910602 7 35 0 -4.113279 -0.377021 0.000000 8 35 0 1.286735 0.725999 -1.910603 --------------------------------------------------------------------- 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 H 3.151142 4.324997 3.597666 1.470000 2.400500 7 Br 2.310000 3.124228 3.124228 3.796749 4.074997 8 Br 3.796749 4.074997 4.074998 2.310000 3.124228 6 7 8 6 H 0.000000 7 Br 4.074996 0.000000 8 Br 3.124228 5.833284 0.000000 Stoichiometry Br2H4Si2 Framework group CS[SG(Br2Si2),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 0.873652 0.778224 0.000000 2 1 0 1.700465 0.586702 1.200250 3 1 0 1.700465 0.586702 -1.200250 4 14 0 -0.873652 -0.778224 0.000000 5 1 0 -1.700464 -0.586702 1.200250 6 1 0 -1.700464 -0.586702 -1.200250 7 35 0 0.000000 2.916642 0.000000 8 35 0 0.000000 -2.916642 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5895351 0.3648674 0.3528383 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 46.5021506894 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= 794. LDataN: DoStor=T MaxTD1= 4 Len= 56 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=1416424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -36.5415467204 A.U. after 12 cycles Convg = 0.1739D-09 -V/T = 3.6068 ********************************************************************** 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 -- -0.78227 -0.77938 -0.59858 -0.53565 -0.42151 Alpha occ. eigenvalues -- -0.39532 -0.39174 -0.37685 -0.36649 -0.31275 Alpha occ. eigenvalues -- -0.30577 -0.30328 -0.28899 Alpha virt. eigenvalues -- -0.07540 -0.01318 0.00104 0.02053 0.07764 Alpha virt. eigenvalues -- 0.08267 0.11562 0.25922 0.26880 0.27550 Alpha virt. eigenvalues -- 0.29267 0.29462 0.31133 0.52100 0.52146 Alpha virt. eigenvalues -- 0.52661 0.53233 0.54632 0.56961 0.92880 Alpha virt. eigenvalues -- 0.99694 1.02217 1.06201 5.92076 10.52527 Alpha virt. eigenvalues -- 18.55032 18.71534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.582933 0.339042 0.339042 0.239033 -0.025369 -0.025369 2 H 0.339042 0.766863 -0.017159 -0.025369 -0.000314 0.000217 3 H 0.339042 -0.017159 0.766863 -0.025369 0.000217 -0.000314 4 Si 0.239033 -0.025369 -0.025369 2.582933 0.339042 0.339042 5 H -0.025369 -0.000314 0.000217 0.339042 0.766863 -0.017159 6 H -0.025369 0.000217 -0.000314 0.339042 -0.017159 0.766863 7 Br 0.267933 -0.024867 -0.024867 -0.034034 0.000686 0.000686 8 Br -0.034034 0.000686 0.000686 0.267933 -0.024867 -0.024867 7 8 1 Si 0.267933 -0.034034 2 H -0.024867 0.000686 3 H -0.024867 0.000686 4 Si -0.034034 0.267933 5 H 0.000686 -0.024867 6 H 0.000686 -0.024867 7 Br 7.052725 0.000330 8 Br 0.000330 7.052725 Mulliken atomic charges: 1 1 Si 0.316788 2 H -0.039099 3 H -0.039099 4 Si 0.316788 5 H -0.039099 6 H -0.039099 7 Br -0.238591 8 Br -0.238591 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.238591 4 Si 0.238591 7 Br -0.238591 8 Br -0.238591 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 668.3810 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= -55.8753 YY= -70.9717 ZZ= -57.6620 XY= 0.5166 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6277 YY= -9.4687 ZZ= 3.8410 XY= 0.5166 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= -250.6502 YYYY= -1835.3068 ZZZZ= -121.2596 XXXY= -56.3905 XXXZ= 0.0000 YYYX= -80.5543 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -333.8241 XXZZ= -64.2568 YYZZ= -319.6929 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.0582 N-N= 4.650215068943D+01 E-N=-1.632052225852D+02 KE= 1.401766957980D+01 Symmetry A' KE= 9.283422625382D+00 Symmetry A" KE= 4.734246954415D+00 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 794. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.015397396 0.001207452 -0.002091697 2 1 -0.000911316 -0.003840753 0.000499815 3 1 -0.000911251 0.001487543 0.003576106 4 14 -0.015397362 -0.001207453 0.002091699 5 1 0.000911239 -0.001487540 -0.003576109 6 1 0.000911305 0.003840754 -0.000499819 7 35 -0.011200841 -0.000009957 0.000017484 8 35 0.011200829 0.000009954 -0.000017479 ------------------------------------------------------------------- Cartesian Forces: Max 0.015397396 RMS 0.005773755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011200684 RMS 0.003610392 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 --- 0.10563 0.10563 0.13294 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18253 0.18253 0.18253 Eigenvalues --- 0.18253 0.22461 0.22461 RFO step: Lambda=-3.21209972D-03 EMin= 2.40369062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02978499 RMS(Int)= 0.00032390 Iteration 2 RMS(Cart)= 0.00022215 RMS(Int)= 0.00025036 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00025036 ClnCor: largest displacement from symmetrization is 1.66D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00332 0.00000 0.01786 0.01786 2.79576 R2 2.77790 0.00332 0.00000 0.01786 0.01786 2.79576 R3 4.42196 0.00139 0.00000 0.01019 0.01019 4.43215 R4 4.36527 0.01120 0.00000 0.10291 0.10291 4.46817 R5 2.77790 0.00332 0.00000 0.01786 0.01786 2.79576 R6 2.77790 0.00332 0.00000 0.01786 0.01786 2.79576 R7 4.36527 0.01120 0.00000 0.10291 0.10291 4.46817 A1 1.91063 -0.00092 0.00000 0.00969 0.00904 1.91967 A2 1.91063 0.00289 0.00000 0.02069 0.02039 1.93102 A3 1.91063 -0.00165 0.00000 -0.01945 -0.01936 1.89128 A4 1.91063 0.00289 0.00000 0.02069 0.02039 1.93102 A5 1.91063 -0.00165 0.00000 -0.01945 -0.01936 1.89128 A6 1.91063 -0.00156 0.00000 -0.01218 -0.01209 1.89855 A7 1.91063 0.00289 0.00000 0.02069 0.02039 1.93102 A8 1.91063 0.00289 0.00000 0.02069 0.02039 1.93102 A9 1.91063 -0.00156 0.00000 -0.01218 -0.01209 1.89855 A10 1.91063 -0.00092 0.00000 0.00969 0.00904 1.91967 A11 1.91063 -0.00165 0.00000 -0.01945 -0.01936 1.89128 A12 1.91063 -0.00165 0.00000 -0.01945 -0.01936 1.89128 D1 1.04720 -0.00240 0.00000 -0.03722 -0.03761 1.00958 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.04720 -0.00120 0.00000 -0.01861 -0.01881 -1.06600 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00240 0.00000 0.03722 0.03761 -1.00958 D6 1.04720 0.00120 0.00000 0.01861 0.01881 1.06600 D7 -1.04720 -0.00120 0.00000 -0.01861 -0.01881 -1.06600 D8 1.04720 0.00120 0.00000 0.01861 0.01881 1.06600 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011201 0.000450 NO RMS Force 0.003610 0.000300 NO Maximum Displacement 0.072157 0.001800 NO RMS Displacement 0.029723 0.001200 NO Predicted change in Energy=-1.662159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.787021 -0.381279 0.007327 2 1 0 -1.318574 -1.784592 0.014294 3 1 0 -1.318548 0.314335 1.226109 4 14 0 -1.039523 0.730258 -1.917929 5 1 0 -1.507995 0.034643 -3.136711 6 1 0 -1.507970 2.133570 -1.924896 7 35 0 -4.151462 -0.385258 0.014268 8 35 0 1.324919 0.734236 -1.924870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.479451 0.000000 3 H 1.479451 2.423632 0.000000 4 Si 2.345395 3.183681 3.183681 0.000000 5 H 3.183680 3.643395 4.375879 1.479451 0.000000 6 H 3.183680 4.375879 3.643395 1.479451 2.423632 7 Br 2.364455 3.159651 3.159651 3.829089 4.134356 8 Br 3.829089 4.134357 4.134357 2.364455 3.159651 6 7 8 6 H 0.000000 7 Br 4.134356 0.000000 8 Br 3.159651 5.916441 0.000000 Stoichiometry Br2H4Si2 Framework group CS[SG(Br2Si2),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 -1.110273 -0.377508 0.000000 2 1 0 -1.819544 0.088555 1.211816 3 1 0 -1.819544 0.088555 -1.211816 4 14 0 1.110273 0.377508 0.000000 5 1 0 1.819544 -0.088555 1.211816 6 1 0 1.819544 -0.088555 -1.211816 7 35 0 -1.110273 -2.741963 0.000000 8 35 0 1.110274 2.741963 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3399896 0.3551980 0.3434293 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 45.8896006672 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= 794. LDataN: DoStor=T MaxTD1= 4 Len= 56 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=1416424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -36.5432718219 A.U. after 13 cycles Convg = 0.6252D-09 -V/T = 3.6210 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 794. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.005018226 -0.000250895 0.000434457 2 1 -0.001410404 -0.000023761 0.000019737 3 1 -0.001410404 -0.000005186 0.000030461 4 14 -0.005018216 0.000250896 -0.000434458 5 1 0.001410399 0.000005189 -0.000030461 6 1 0.001410400 0.000023760 -0.000019739 7 35 0.000241476 0.000164859 -0.000285550 8 35 -0.000241478 -0.000164861 0.000285552 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018226 RMS 0.001570076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001976216 RMS 0.001030016 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= -1.73D-03 DEPred=-1.66D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2324D-01 Trust test= 1.04D+00 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.04673 0.05739 0.05763 0.05763 Eigenvalues --- 0.10563 0.11766 0.13431 0.15479 0.16000 Eigenvalues --- 0.16000 0.16000 0.18253 0.18253 0.18253 Eigenvalues --- 0.18932 0.22398 0.22667 RFO step: Lambda=-3.65505751D-04 EMin= 2.40369062D-03 Quartic linear search produced a step of 0.12894. Iteration 1 RMS(Cart)= 0.01371043 RMS(Int)= 0.00028430 Iteration 2 RMS(Cart)= 0.00019010 RMS(Int)= 0.00022617 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022617 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79576 -0.00042 0.00230 -0.00297 -0.00066 2.79509 R2 2.79576 -0.00042 0.00230 -0.00297 -0.00066 2.79509 R3 4.43215 -0.00056 0.00131 -0.00492 -0.00361 4.42855 R4 4.46817 -0.00024 0.01327 -0.00423 0.00904 4.47721 R5 2.79576 -0.00042 0.00230 -0.00297 -0.00066 2.79509 R6 2.79576 -0.00042 0.00230 -0.00297 -0.00066 2.79509 R7 4.46817 -0.00024 0.01327 -0.00423 0.00904 4.47721 A1 1.91967 -0.00018 0.00117 0.01259 0.01317 1.93284 A2 1.93102 0.00153 0.00263 0.01317 0.01550 1.94652 A3 1.89128 -0.00050 -0.00250 -0.01277 -0.01518 1.87609 A4 1.93102 0.00153 0.00263 0.01317 0.01550 1.94652 A5 1.89128 -0.00050 -0.00250 -0.01277 -0.01518 1.87609 A6 1.89855 -0.00198 -0.00156 -0.01486 -0.01633 1.88222 A7 1.93102 0.00153 0.00263 0.01317 0.01550 1.94652 A8 1.93102 0.00153 0.00263 0.01317 0.01550 1.94652 A9 1.89855 -0.00198 -0.00156 -0.01486 -0.01633 1.88222 A10 1.91967 -0.00018 0.00117 0.01259 0.01317 1.93284 A11 1.89128 -0.00050 -0.00250 -0.01277 -0.01518 1.87609 A12 1.89128 -0.00050 -0.00250 -0.01277 -0.01518 1.87609 D1 1.00958 -0.00186 -0.00485 -0.03391 -0.03911 0.97048 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.06600 -0.00093 -0.00243 -0.01696 -0.01955 -1.08556 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.00958 0.00186 0.00485 0.03391 0.03911 -0.97048 D6 1.06600 0.00093 0.00243 0.01696 0.01955 1.08556 D7 -1.06600 -0.00093 -0.00243 -0.01696 -0.01955 -1.08556 D8 1.06600 0.00093 0.00243 0.01696 0.01955 1.08556 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.030024 0.001800 NO RMS Displacement 0.013645 0.001200 NO Predicted change in Energy=-2.007192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.771132 -0.383387 0.010976 2 1 0 -1.325813 -1.793830 0.019749 3 1 0 -1.325787 0.314230 1.236837 4 14 0 -1.055411 0.732365 -1.921579 5 1 0 -1.500756 0.034748 -3.147439 6 1 0 -1.500731 2.142808 -1.930351 7 35 0 -4.140369 -0.384610 0.013145 8 35 0 1.313825 0.733588 -1.923748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.479100 0.000000 3 H 1.479100 2.434177 0.000000 4 Si 2.343486 3.197425 3.197425 0.000000 5 H 3.197425 3.661336 4.396658 1.479100 0.000000 6 H 3.197425 4.396658 3.661336 1.479100 2.434177 7 Br 2.369238 3.147645 3.147645 3.808904 4.139168 8 Br 3.808904 4.139168 4.139168 2.369238 3.147645 6 7 8 6 H 0.000000 7 Br 4.139168 0.000000 8 Br 3.147645 5.894926 0.000000 Stoichiometry Br2H4Si2 Framework group CS[SG(Br2Si2),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 -1.115382 -0.359033 0.000000 2 1 0 -1.828668 0.085550 1.217089 3 1 0 -1.828668 0.085550 -1.217089 4 14 0 1.115382 0.359033 0.000000 5 1 0 1.828668 -0.085550 1.217089 6 1 0 1.828668 -0.085550 -1.217089 7 35 0 -1.115382 -2.728271 0.000000 8 35 0 1.115382 2.728271 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2000502 0.3579531 0.3457838 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 45.9234435412 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= 790. LDataN: DoStor=T MaxTD1= 4 Len= 56 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=1416424. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -36.5435078640 A.U. after 10 cycles Convg = 0.7049D-09 -V/T = 3.6212 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 790. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.001343434 -0.000256869 0.000444882 2 1 -0.000300426 0.000446293 -0.000150388 3 1 -0.000300432 -0.000092902 -0.000461692 4 14 -0.001343433 0.000256869 -0.000444883 5 1 0.000300432 0.000092902 0.000461692 6 1 0.000300425 -0.000446293 0.000150387 7 35 0.000072586 0.000134002 -0.000232100 8 35 -0.000072587 -0.000134003 0.000232101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343434 RMS 0.000480444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000924829 RMS 0.000383937 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= -2.36D-04 DEPred=-2.01D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 8.68D-02 DXNew= 8.4853D-01 2.6032D-01 Trust test= 1.18D+00 RLast= 8.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.03749 0.05534 0.05849 0.05849 Eigenvalues --- 0.10563 0.11675 0.13526 0.16000 0.16000 Eigenvalues --- 0.16000 0.16366 0.18253 0.18253 0.18253 Eigenvalues --- 0.19247 0.21983 0.22367 RFO step: Lambda=-2.02710284D-05 EMin= 2.40369062D-03 Quartic linear search produced a step of 0.22803. Iteration 1 RMS(Cart)= 0.00490590 RMS(Int)= 0.00005497 Iteration 2 RMS(Cart)= 0.00001997 RMS(Int)= 0.00005287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005287 ClnCor: largest displacement from symmetrization is 6.54D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79509 -0.00052 -0.00015 -0.00273 -0.00288 2.79221 R2 2.79509 -0.00052 -0.00015 -0.00273 -0.00288 2.79221 R3 4.42855 -0.00069 -0.00082 -0.00529 -0.00611 4.42243 R4 4.47721 -0.00007 0.00206 0.00102 0.00308 4.48029 R5 2.79509 -0.00052 -0.00015 -0.00273 -0.00288 2.79221 R6 2.79509 -0.00052 -0.00015 -0.00273 -0.00288 2.79221 R7 4.47721 -0.00007 0.00206 0.00102 0.00308 4.48029 A1 1.93284 0.00021 0.00300 0.00252 0.00538 1.93823 A2 1.94652 0.00008 0.00353 -0.00104 0.00242 1.94894 A3 1.87609 0.00027 -0.00346 0.00159 -0.00186 1.87423 A4 1.94652 0.00008 0.00353 -0.00104 0.00242 1.94894 A5 1.87609 0.00027 -0.00346 0.00159 -0.00186 1.87423 A6 1.88222 -0.00092 -0.00372 -0.00359 -0.00730 1.87492 A7 1.94652 0.00008 0.00353 -0.00104 0.00242 1.94894 A8 1.94652 0.00008 0.00353 -0.00104 0.00242 1.94894 A9 1.88222 -0.00092 -0.00372 -0.00359 -0.00730 1.87492 A10 1.93284 0.00021 0.00300 0.00252 0.00538 1.93823 A11 1.87609 0.00027 -0.00346 0.00159 -0.00186 1.87423 A12 1.87609 0.00027 -0.00346 0.00159 -0.00186 1.87423 D1 0.97048 -0.00039 -0.00892 -0.00174 -0.01073 0.95974 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.08556 -0.00020 -0.00446 -0.00087 -0.00537 -1.09092 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -0.97048 0.00039 0.00892 0.00174 0.01073 -0.95974 D6 1.08556 0.00020 0.00446 0.00087 0.00537 1.09092 D7 -1.08556 -0.00020 -0.00446 -0.00087 -0.00537 -1.09092 D8 1.08556 0.00020 0.00446 0.00087 0.00537 1.09092 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.011108 0.001800 NO RMS Displacement 0.004917 0.001200 NO Predicted change in Energy=-1.819949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.765254 -0.383473 0.011126 2 1 0 -1.324772 -1.793848 0.017778 3 1 0 -1.324746 0.315946 1.235867 4 14 0 -1.061290 0.732451 -1.921728 5 1 0 -1.501798 0.033032 -3.146469 6 1 0 -1.501772 2.142826 -1.928380 7 35 0 -4.136120 -0.381772 0.008230 8 35 0 1.309576 0.730751 -1.918833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.477574 0.000000 3 H 1.477574 2.436180 0.000000 4 Si 2.340251 3.195824 3.195824 0.000000 5 H 3.195824 3.658045 4.395027 1.477574 0.000000 6 H 3.195824 4.395027 3.658045 1.477574 2.436180 7 Br 2.370868 3.146065 3.146065 3.797475 4.130841 8 Br 3.797475 4.130841 4.130841 2.370868 3.146065 6 7 8 6 H 0.000000 7 Br 4.130841 0.000000 8 Br 3.146065 5.882761 0.000000 Stoichiometry Br2H4Si2 Framework group CS[SG(Br2Si2),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 -1.116429 -0.350401 0.000000 2 1 0 -1.826752 0.091100 1.218090 3 1 0 -1.826752 0.091100 -1.218090 4 14 0 1.116429 0.350401 0.000000 5 1 0 1.826752 -0.091100 1.218090 6 1 0 1.826752 -0.091100 -1.218090 7 35 0 -1.116429 -2.721269 0.000000 8 35 0 1.116429 2.721269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1545031 0.3595356 0.3471829 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 45.9691546865 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= 790. LDataN: DoStor=T MaxTD1= 4 Len= 56 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=1416424. SCF Done: E(RB3LYP) = -36.5435287344 A.U. after 8 cycles Convg = 0.3427D-09 -V/T = 3.6205 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 790. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000000436 -0.000094510 0.000163697 2 1 0.000035052 0.000053080 -0.000052757 3 1 0.000035051 0.000019149 -0.000072347 4 14 0.000000434 0.000094510 -0.000163697 5 1 -0.000035051 -0.000019148 0.000072347 6 1 -0.000035052 -0.000053080 0.000052757 7 35 0.000084439 0.000055911 -0.000096842 8 35 -0.000084438 -0.000055911 0.000096842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163697 RMS 0.000075841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000317788 RMS 0.000118839 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-05 DEPred=-1.82D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5714D-02 Trust test= 1.15D+00 RLast= 2.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.03759 0.05495 0.05896 0.05896 Eigenvalues --- 0.10563 0.11832 0.13086 0.16000 0.16000 Eigenvalues --- 0.16000 0.16700 0.18174 0.18253 0.18253 Eigenvalues --- 0.18253 0.19888 0.22372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.52983112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15432 -0.15432 Iteration 1 RMS(Cart)= 0.00196460 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 8.64D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79221 -0.00004 -0.00044 0.00014 -0.00030 2.79191 R2 2.79221 -0.00004 -0.00044 0.00014 -0.00030 2.79191 R3 4.42243 -0.00011 -0.00094 -0.00020 -0.00114 4.42129 R4 4.48029 -0.00008 0.00048 -0.00089 -0.00042 4.47988 R5 2.79221 -0.00004 -0.00044 0.00014 -0.00030 2.79191 R6 2.79221 -0.00004 -0.00044 0.00014 -0.00030 2.79191 R7 4.48029 -0.00008 0.00048 -0.00089 -0.00042 4.47988 A1 1.93823 0.00009 0.00083 0.00012 0.00094 1.93917 A2 1.94894 -0.00006 0.00037 -0.00064 -0.00027 1.94867 A3 1.87423 0.00018 -0.00029 0.00107 0.00079 1.87502 A4 1.94894 -0.00006 0.00037 -0.00064 -0.00027 1.94867 A5 1.87423 0.00018 -0.00029 0.00107 0.00079 1.87502 A6 1.87492 -0.00032 -0.00113 -0.00087 -0.00199 1.87293 A7 1.94894 -0.00006 0.00037 -0.00064 -0.00027 1.94867 A8 1.94894 -0.00006 0.00037 -0.00064 -0.00027 1.94867 A9 1.87492 -0.00032 -0.00113 -0.00087 -0.00199 1.87293 A10 1.93823 0.00009 0.00083 0.00012 0.00094 1.93917 A11 1.87423 0.00018 -0.00029 0.00107 0.00079 1.87502 A12 1.87423 0.00018 -0.00029 0.00107 0.00079 1.87502 D1 0.95974 -0.00002 -0.00166 0.00083 -0.00083 0.95891 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.09092 -0.00001 -0.00083 0.00041 -0.00042 -1.09134 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.95974 0.00002 0.00166 -0.00083 0.00083 -0.95891 D6 1.09092 0.00001 0.00083 -0.00041 0.00042 1.09134 D7 -1.09092 -0.00001 -0.00083 0.00041 -0.00042 -1.09134 D8 1.09092 0.00001 0.00083 -0.00041 0.00042 1.09134 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.004442 0.001800 NO RMS Displacement 0.001965 0.001200 NO Predicted change in Energy=-1.178933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.764222 -0.383477 0.011133 2 1 0 -1.323493 -1.793612 0.016843 3 1 0 -1.323467 0.316638 1.235195 4 14 0 -1.062322 0.732456 -1.921736 5 1 0 -1.503077 0.032340 -3.145797 6 1 0 -1.503051 2.142590 -1.927445 7 35 0 -4.134862 -0.380415 0.005880 8 35 0 1.308319 0.729393 -1.916482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.477415 0.000000 3 H 1.477415 2.436706 0.000000 4 Si 2.339648 3.194888 3.194888 0.000000 5 H 3.194888 3.656316 4.393880 1.477415 0.000000 6 H 3.194888 4.393880 3.656316 1.477415 2.436706 7 Br 2.370648 3.146592 3.146592 3.794033 4.126710 8 Br 3.794033 4.126710 4.126710 2.370648 3.146592 6 7 8 6 H 0.000000 7 Br 4.126710 0.000000 8 Br 3.146592 5.878382 0.000000 Stoichiometry Br2H4Si2 Framework group CS[SG(Br2Si2),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 -1.116836 -0.348087 0.000000 2 1 0 -1.825715 0.094475 1.218353 3 1 0 -1.825715 0.094475 -1.218353 4 14 0 1.116836 0.348087 0.000000 5 1 0 1.825715 -0.094475 1.218353 6 1 0 1.825715 -0.094475 -1.218353 7 35 0 -1.116836 -2.718735 0.000000 8 35 0 1.116836 2.718735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1417560 0.3600932 0.3476809 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 45.9859133301 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= 790. LDataN: DoStor=T MaxTD1= 4 Len= 56 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=1416424. SCF Done: E(RB3LYP) = -36.5435301555 A.U. after 8 cycles Convg = 0.9627D-10 -V/T = 3.6203 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 790. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000057549 -0.000039398 0.000068241 2 1 0.000031942 0.000000986 -0.000005183 3 1 0.000031942 0.000003995 -0.000003445 4 14 0.000057549 0.000039398 -0.000068241 5 1 -0.000031941 -0.000003995 0.000003445 6 1 -0.000031941 -0.000000986 0.000005183 7 35 0.000007831 0.000017121 -0.000029655 8 35 -0.000007831 -0.000017121 0.000029655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068241 RMS 0.000032725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090025 RMS 0.000035130 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= -1.42D-06 DEPred=-1.18D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 4.07D-03 DXNew= 8.4853D-01 1.2213D-02 Trust test= 1.21D+00 RLast= 4.07D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00240 0.03894 0.05498 0.05910 0.05910 Eigenvalues --- 0.10563 0.11935 0.12662 0.14100 0.16000 Eigenvalues --- 0.16000 0.16000 0.17205 0.18253 0.18253 Eigenvalues --- 0.18253 0.19989 0.22376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.57813916D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46179 -0.53035 0.06856 Iteration 1 RMS(Cart)= 0.00067991 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79191 0.00001 0.00006 -0.00003 0.00003 2.79194 R2 2.79191 0.00001 0.00006 -0.00003 0.00003 2.79194 R3 4.42129 0.00003 -0.00011 0.00036 0.00025 4.42155 R4 4.47988 -0.00001 -0.00040 0.00022 -0.00018 4.47969 R5 2.79191 0.00001 0.00006 -0.00003 0.00003 2.79194 R6 2.79191 0.00001 0.00006 -0.00003 0.00003 2.79194 R7 4.47988 -0.00001 -0.00040 0.00022 -0.00018 4.47969 A1 1.93917 0.00001 0.00007 -0.00012 -0.00005 1.93912 A2 1.94867 -0.00002 -0.00029 0.00005 -0.00024 1.94843 A3 1.87502 0.00006 0.00049 0.00008 0.00058 1.87559 A4 1.94867 -0.00002 -0.00029 0.00005 -0.00024 1.94843 A5 1.87502 0.00006 0.00049 0.00008 0.00058 1.87559 A6 1.87293 -0.00009 -0.00042 -0.00016 -0.00058 1.87235 A7 1.94867 -0.00002 -0.00029 0.00005 -0.00024 1.94843 A8 1.94867 -0.00002 -0.00029 0.00005 -0.00024 1.94843 A9 1.87293 -0.00009 -0.00042 -0.00016 -0.00058 1.87235 A10 1.93917 0.00001 0.00007 -0.00012 -0.00005 1.93912 A11 1.87502 0.00006 0.00049 0.00008 0.00058 1.87559 A12 1.87502 0.00006 0.00049 0.00008 0.00058 1.87559 D1 0.95891 0.00002 0.00035 0.00007 0.00043 0.95934 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.09134 0.00001 0.00018 0.00004 0.00021 -1.09113 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.95891 -0.00002 -0.00035 -0.00007 -0.00043 -0.95934 D6 1.09134 -0.00001 -0.00018 -0.00004 -0.00021 1.09113 D7 -1.09134 0.00001 0.00018 0.00004 0.00021 -1.09113 D8 1.09134 -0.00001 -0.00018 -0.00004 -0.00021 1.09113 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-1.346223D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4774 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4774 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3396 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3706 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4774 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4774 -DE/DX = 0.0 ! ! R7 R(4,8) 2.3706 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.1065 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.6505 -DE/DX = 0.0 ! ! A3 A(2,1,7) 107.4307 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 111.6505 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.4307 -DE/DX = 0.0001 ! ! A6 A(4,1,7) 107.3108 -DE/DX = -0.0001 ! ! A7 A(1,4,5) 111.6505 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.6505 -DE/DX = 0.0 ! ! A9 A(1,4,8) 107.3108 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 111.1065 -DE/DX = 0.0 ! ! A11 A(5,4,8) 107.4307 -DE/DX = 0.0001 ! ! A12 A(6,4,8) 107.4307 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 54.9416 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -62.5292 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -54.9416 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) 62.5292 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -62.5292 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 62.5292 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.764222 -0.383477 0.011133 2 1 0 -1.323493 -1.793612 0.016843 3 1 0 -1.323467 0.316638 1.235195 4 14 0 -1.062322 0.732456 -1.921736 5 1 0 -1.503077 0.032340 -3.145797 6 1 0 -1.503051 2.142590 -1.927445 7 35 0 -4.134862 -0.380415 0.005880 8 35 0 1.308319 0.729393 -1.916482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.477415 0.000000 3 H 1.477415 2.436706 0.000000 4 Si 2.339648 3.194888 3.194888 0.000000 5 H 3.194888 3.656316 4.393880 1.477415 0.000000 6 H 3.194888 4.393880 3.656316 1.477415 2.436706 7 Br 2.370648 3.146592 3.146592 3.794033 4.126710 8 Br 3.794033 4.126710 4.126710 2.370648 3.146592 6 7 8 6 H 0.000000 7 Br 4.126710 0.000000 8 Br 3.146592 5.878382 0.000000 Stoichiometry Br2H4Si2 Framework group CS[SG(Br2Si2),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 -1.116836 -0.348087 0.000000 2 1 0 -1.825715 0.094475 1.218353 3 1 0 -1.825715 0.094475 -1.218353 4 14 0 1.116836 0.348087 0.000000 5 1 0 1.825715 -0.094475 1.218353 6 1 0 1.825715 -0.094475 -1.218353 7 35 0 -1.116836 -2.718735 0.000000 8 35 0 1.116836 2.718735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1417560 0.3600932 0.3476809 ********************************************************************** 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 -- -0.77316 -0.77023 -0.60133 -0.53803 -0.42416 Alpha occ. eigenvalues -- -0.39540 -0.38857 -0.37844 -0.36020 -0.30770 Alpha occ. eigenvalues -- -0.30215 -0.29981 -0.28916 Alpha virt. eigenvalues -- -0.08411 -0.02392 -0.00799 0.01255 0.06799 Alpha virt. eigenvalues -- 0.07320 0.12555 0.25688 0.26895 0.26959 Alpha virt. eigenvalues -- 0.29125 0.29380 0.30894 0.52813 0.52825 Alpha virt. eigenvalues -- 0.52976 0.53367 0.54552 0.57492 0.92181 Alpha virt. eigenvalues -- 0.98805 1.03065 1.05194 5.91053 10.36769 Alpha virt. eigenvalues -- 18.43338 18.66284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.575594 0.340319 0.340319 0.238950 -0.023125 -0.023125 2 H 0.340319 0.756984 -0.015851 -0.023125 -0.000263 0.000172 3 H 0.340319 -0.015851 0.756984 -0.023125 0.000172 -0.000263 4 Si 0.238950 -0.023125 -0.023125 2.575594 0.340319 0.340319 5 H -0.023125 -0.000263 0.000172 0.340319 0.756984 -0.015851 6 H -0.023125 0.000172 -0.000263 0.340319 -0.015851 0.756984 7 Br 0.259757 -0.023381 -0.023381 -0.032003 0.000508 0.000508 8 Br -0.032003 0.000508 0.000508 0.259757 -0.023381 -0.023381 7 8 1 Si 0.259757 -0.032003 2 H -0.023381 0.000508 3 H -0.023381 0.000508 4 Si -0.032003 0.259757 5 H 0.000508 -0.023381 6 H 0.000508 -0.023381 7 Br 7.070272 0.000309 8 Br 0.000309 7.070272 Mulliken atomic charges: 1 1 Si 0.323314 2 H -0.035362 3 H -0.035362 4 Si 0.323314 5 H -0.035362 6 H -0.035362 7 Br -0.252589 8 Br -0.252589 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.252589 4 Si 0.252589 7 Br -0.252589 8 Br -0.252589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 678.2604 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= -57.5680 YY= -70.8103 ZZ= -57.6708 XY= -5.7994 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4484 YY= -8.7939 ZZ= 4.3456 XY= -5.7994 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= -562.7960 YYYY= -1520.7541 ZZZZ= -122.0688 XXXY= -322.0305 XXXZ= 0.0000 YYYX= -345.8753 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -364.7464 XXZZ= -116.5436 YYZZ= -273.5418 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -105.4492 N-N= 4.598591333011D+01 E-N=-1.621809179973D+02 KE= 1.394609102058D+01 Symmetry A' KE= 9.224973030306D+00 Symmetry A" KE= 4.721117990275D+00 1\1\GINC-CHWS-102\FOpt\RB3LYP\LANL2DZ\Br2H4Si2\CONDOR_JOB\28-Oct-2010\ 0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\a nti_Si2H4Br2\\0,1\Si,-1.7642219101,-0.3834772759,0.0111331924\H,-1.323 4929529,-1.793611741,0.0168427879\H,-1.3234671177,0.3166380187,1.23519 51231\Si,-1.0623218564,0.7324555438,-1.9217355109\H,-1.50307667,0.0323 402427,-3.1457974303\H,-1.5030508349,2.1425900024,-1.9274450952\Br,-4. 1348623887,-0.3804151712,0.0058797368\Br,1.3083186189,0.729393471,-1.9 164821106\\Version=EM64L-G09RevB.01\State=1-A'\HF=-36.5435302\RMSD=9.6 27e-11\RMSF=3.272e-05\Dipole=0.,0.,0.\Quadrupole=-6.5601289,3.2554829, 3.304646,-2.1431235,3.7122093,-0.0426673\PG=CS [SG(Br2Si2),X(H4)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 55.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:09:20 2010.