Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3588/Gau-3626.inp -scrdir=/var/condor/execute/dir_3588/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3627. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 28-Oct-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=6280MB %NoSave %Chk=chk.chk ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- eclipsed_Si2H2Br4 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.80328 -0.37705 0. Si -1.02327 0.72603 -1.9106 H -1.9666 0.59222 1.09305 H -0.85991 2.15726 -1.61772 Br -3.8382 -1.36871 -0.46024 Br -0.28173 -1.99745 0.6287 Br 1.01163 -0.16842 -2.5393 Br -2.54484 0.46032 -3.62825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.34 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,5) 2.31 estimate D2E/DX2 ! ! R4 R(1,6) 2.31 estimate D2E/DX2 ! ! R5 R(2,4) 1.47 estimate D2E/DX2 ! ! R6 R(2,7) 2.31 estimate D2E/DX2 ! ! R7 R(2,8) 2.31 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4713 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 120.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) -120.0 estimate D2E/DX2 ! ! D4 D(5,1,2,4) 120.0 estimate D2E/DX2 ! ! D5 D(5,1,2,7) -120.0 estimate D2E/DX2 ! ! D6 D(5,1,2,8) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,2,4) -120.0 estimate D2E/DX2 ! ! D8 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D9 D(6,1,2,8) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.803279 -0.377049 0.000000 2 14 0 -1.023265 0.726027 -1.910602 3 1 0 -1.966600 0.592215 1.093048 4 1 0 -0.859914 2.157264 -1.617722 5 35 0 -3.838196 -1.368708 -0.460243 6 35 0 -0.281727 -1.997454 0.628704 7 35 0 1.011629 -0.168422 -2.539304 8 35 0 -2.544841 0.460325 -3.628248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.340000 0.000000 3 H 1.470000 3.151143 0.000000 4 H 3.151143 1.470000 3.320000 0.000000 5 Br 2.310000 3.796748 3.124228 4.758403 0.000000 6 Br 2.310000 3.796749 3.124228 4.758404 3.772214 7 Br 3.796748 2.310000 4.758403 3.124228 5.411468 8 Br 3.796748 2.310000 4.758402 3.124228 3.879999 6 7 8 6 Br 0.000000 7 Br 3.880000 0.000000 8 Br 5.411470 3.772215 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.170000 0.000002 0.880473 2 14 0 1.170000 -0.000002 0.880473 3 1 0 -1.659999 0.000003 2.266402 4 1 0 1.660001 -0.000003 2.266402 5 35 0 -1.939996 1.886110 -0.208472 6 35 0 -1.940004 -1.886104 -0.208471 7 35 0 1.939996 -1.886111 -0.208472 8 35 0 1.940003 1.886104 -0.208471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4246730 0.3779146 0.2111734 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 93.8214898676 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2061333. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -61.7258791257 A.U. after 12 cycles Convg = 0.8727D-09 -V/T = 3.8729 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.81250 -0.80215 -0.78680 -0.78147 -0.60752 Alpha occ. eigenvalues -- -0.53900 -0.44367 -0.41318 -0.41005 -0.40433 Alpha occ. eigenvalues -- -0.39051 -0.33088 -0.32804 -0.32498 -0.31794 Alpha occ. eigenvalues -- -0.31587 -0.31281 -0.30634 -0.30272 Alpha virt. eigenvalues -- -0.08869 -0.08755 -0.07817 0.00115 0.00417 Alpha virt. eigenvalues -- 0.02797 0.11960 0.23969 0.25574 0.27305 Alpha virt. eigenvalues -- 0.27518 0.29293 0.31807 0.43338 0.45012 Alpha virt. eigenvalues -- 0.48351 0.49563 0.50932 0.51327 0.52922 Alpha virt. eigenvalues -- 0.55394 0.56632 0.60389 0.61906 0.62679 Alpha virt. eigenvalues -- 0.97546 1.03812 5.93354 10.64853 17.97660 Alpha virt. eigenvalues -- 18.49011 18.82235 19.38855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.844297 0.077105 0.297465 -0.023781 0.273798 0.273798 2 Si 0.077105 2.844297 -0.023781 0.297465 -0.048366 -0.048366 3 H 0.297465 -0.023781 0.790031 0.000052 -0.027300 -0.027300 4 H -0.023781 0.297465 0.000052 0.790031 0.000448 0.000448 5 Br 0.273798 -0.048366 -0.027300 0.000448 7.013388 -0.038567 6 Br 0.273798 -0.048366 -0.027300 0.000448 -0.038567 7.013388 7 Br -0.048366 0.273798 0.000448 -0.027300 0.000516 -0.001925 8 Br -0.048366 0.273798 0.000448 -0.027300 -0.001925 0.000516 7 8 1 Si -0.048366 -0.048366 2 Si 0.273798 0.273798 3 H 0.000448 0.000448 4 H -0.027300 -0.027300 5 Br 0.000516 -0.001925 6 Br -0.001925 0.000516 7 Br 7.013388 -0.038567 8 Br -0.038567 7.013388 Mulliken atomic charges: 1 1 Si 0.354050 2 Si 0.354050 3 H -0.010066 4 H -0.010066 5 Br -0.171992 6 Br -0.171992 7 Br -0.171992 8 Br -0.171992 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.343984 2 Si 0.343984 5 Br -0.171992 6 Br -0.171992 7 Br -0.171992 8 Br -0.171992 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1055.2952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.0478 Tot= 3.0478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.7173 YY= -93.8713 ZZ= -83.1702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4644 YY= -3.6184 ZZ= 7.0828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -28.7664 XYY= 0.0000 XXY= 0.0000 XXZ= -7.9041 XZZ= 0.0000 YZZ= 0.0000 YYZ= -15.7987 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1794.6449 YYYY= -1417.6574 ZZZZ= -295.3047 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -546.2953 XXZZ= -336.0621 YYZZ= -282.9331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.382148986755D+01 E-N=-3.069799588188D+02 KE= 2.148525345364D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000524694 0.002192111 -0.000447964 2 14 -0.000524661 0.000708097 0.002122436 3 1 -0.000911307 0.000353978 0.003180673 4 1 0.000911340 0.002931514 -0.001283788 5 35 -0.007331955 -0.002753736 0.001198452 6 35 0.004184752 -0.004789744 0.004724687 7 35 0.007331895 -0.000339124 -0.002984122 8 35 -0.004184758 0.001696905 -0.006510374 ------------------------------------------------------------------- Cartesian Forces: Max 0.007331955 RMS 0.003438837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010601202 RMS 0.004842775 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00240 0.06085 0.06085 0.07532 0.07532 Eigenvalues --- 0.10563 0.10563 0.10563 0.10563 0.13294 Eigenvalues --- 0.16000 0.16000 0.18253 0.18253 0.23463 Eigenvalues --- 0.23463 0.24168 0.24168 RFO step: Lambda=-4.78978298D-03 EMin= 2.40369062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07905915 RMS(Int)= 0.00120120 Iteration 2 RMS(Cart)= 0.00143011 RMS(Int)= 0.00050928 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00050927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42196 0.01060 0.00000 0.07697 0.07697 4.49893 R2 2.77790 0.00270 0.00000 0.01441 0.01441 2.79231 R3 4.36527 0.00740 0.00000 0.06704 0.06704 4.43230 R4 4.36527 0.00740 0.00000 0.06704 0.06704 4.43230 R5 2.77790 0.00270 0.00000 0.01441 0.01441 2.79231 R6 4.36527 0.00740 0.00000 0.06704 0.06704 4.43230 R7 4.36527 0.00740 0.00000 0.06704 0.06704 4.43230 A1 1.91063 0.00058 0.00000 -0.00153 -0.00140 1.90923 A2 1.91063 0.00628 0.00000 0.03246 0.03178 1.94242 A3 1.91063 0.00628 0.00000 0.03246 0.03178 1.94242 A4 1.91063 -0.00482 0.00000 -0.03432 -0.03420 1.87644 A5 1.91063 -0.00482 0.00000 -0.03432 -0.03420 1.87644 A6 1.91063 -0.00349 0.00000 0.00523 0.00389 1.91452 A7 1.91063 0.00058 0.00000 -0.00153 -0.00140 1.90923 A8 1.91063 0.00628 0.00000 0.03246 0.03178 1.94242 A9 1.91063 0.00628 0.00000 0.03246 0.03178 1.94242 A10 1.91063 -0.00482 0.00000 -0.03432 -0.03420 1.87644 A11 1.91063 -0.00482 0.00000 -0.03432 -0.03420 1.87644 A12 1.91063 -0.00349 0.00000 0.00523 0.00389 1.91453 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 -0.00171 0.00000 -0.02308 -0.02346 2.07093 D3 -2.09439 0.00171 0.00000 0.02308 0.02346 -2.07093 D4 2.09440 -0.00171 0.00000 -0.02308 -0.02346 2.07093 D5 -2.09439 -0.00341 0.00000 -0.04617 -0.04693 -2.14132 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09439 0.00171 0.00000 0.02308 0.02346 -2.07093 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00341 0.00000 0.04617 0.04693 2.14132 Item Value Threshold Converged? Maximum Force 0.010601 0.000450 NO RMS Force 0.004843 0.000300 NO Maximum Displacement 0.192209 0.001800 NO RMS Displacement 0.079995 0.001200 NO Predicted change in Energy=-2.515178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.810068 -0.406092 0.005404 2 14 0 -1.016477 0.716185 -1.938456 3 1 0 -1.973586 0.569718 1.102872 4 1 0 -0.852929 2.154523 -1.642117 5 35 0 -3.902007 -1.395526 -0.376771 6 35 0 -0.285961 -2.034804 0.730416 7 35 0 1.075441 -0.109543 -2.604265 8 35 0 -2.540606 0.529736 -3.711451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.380732 0.000000 3 H 1.477627 3.191737 0.000000 4 H 3.191738 1.477627 3.361911 0.000000 5 Br 2.345474 3.901855 3.125754 4.847765 0.000000 6 Br 2.345474 3.901855 3.125753 4.847765 3.835405 7 Br 3.901855 2.345474 4.847765 3.125753 5.602720 8 Br 3.901855 2.345474 4.847765 3.125753 4.084133 6 7 8 6 Br 0.000000 7 Br 4.084133 0.000000 8 Br 5.602721 3.835405 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.190366 0.000001 0.846648 2 14 0 1.190366 -0.000001 0.846648 3 1 0 -1.680955 0.000001 2.240456 4 1 0 1.680956 -0.000001 2.240456 5 35 0 -2.042065 1.917704 -0.201336 6 35 0 -2.042068 -1.917701 -0.201336 7 35 0 2.042065 -1.917704 -0.201336 8 35 0 2.042068 1.917701 -0.201336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4130354 0.3452025 0.1972392 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 91.6357057059 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2061333. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -61.7280453836 A.U. after 12 cycles Convg = 0.1478D-09 -V/T = 3.8868 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000049046 -0.001553715 -0.000736970 2 14 0.000048999 -0.001415100 -0.000977060 3 1 -0.000066396 -0.000059693 0.000182365 4 1 0.000066391 0.000128087 -0.000142874 5 35 0.000983695 0.000782093 0.000319927 6 35 -0.000693418 0.001078582 -0.000193591 7 35 -0.000983674 0.000668124 0.000517343 8 35 0.000693450 0.000371624 0.001030859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553715 RMS 0.000728245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001259416 RMS 0.000539262 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-03 DEPred=-2.52D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9755D-01 Trust test= 8.61D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.06019 0.06019 0.06772 0.06914 Eigenvalues --- 0.10563 0.10563 0.10563 0.11836 0.13698 Eigenvalues --- 0.15824 0.16000 0.18221 0.18253 0.23477 Eigenvalues --- 0.23477 0.24242 0.24261 RFO step: Lambda=-6.26288098D-05 EMin= 2.40369062D-03 Quartic linear search produced a step of -0.05454. Iteration 1 RMS(Cart)= 0.00547607 RMS(Int)= 0.00002753 Iteration 2 RMS(Cart)= 0.00002174 RMS(Int)= 0.00002317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49893 -0.00052 -0.00420 0.00093 -0.00327 4.49566 R2 2.79231 0.00010 -0.00079 0.00143 0.00064 2.79295 R3 4.43230 -0.00126 -0.00366 -0.00729 -0.01095 4.42136 R4 4.43230 -0.00126 -0.00366 -0.00729 -0.01095 4.42136 R5 2.79231 0.00010 -0.00079 0.00143 0.00064 2.79295 R6 4.43230 -0.00126 -0.00366 -0.00729 -0.01095 4.42136 R7 4.43230 -0.00126 -0.00366 -0.00729 -0.01095 4.42136 A1 1.90923 0.00014 0.00008 -0.00066 -0.00059 1.90864 A2 1.94242 0.00010 -0.00173 0.00345 0.00175 1.94417 A3 1.94242 0.00010 -0.00173 0.00345 0.00175 1.94417 A4 1.87644 -0.00033 0.00187 -0.00545 -0.00359 1.87284 A5 1.87644 -0.00033 0.00187 -0.00545 -0.00359 1.87284 A6 1.91452 0.00029 -0.00021 0.00400 0.00385 1.91838 A7 1.90923 0.00014 0.00008 -0.00066 -0.00059 1.90864 A8 1.94242 0.00010 -0.00173 0.00345 0.00175 1.94417 A9 1.94242 0.00010 -0.00173 0.00345 0.00175 1.94417 A10 1.87644 -0.00033 0.00187 -0.00545 -0.00359 1.87284 A11 1.87644 -0.00033 0.00187 -0.00545 -0.00359 1.87284 A12 1.91453 0.00029 -0.00021 0.00400 0.00385 1.91838 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.07093 -0.00026 0.00128 -0.00504 -0.00375 2.06719 D3 -2.07093 0.00026 -0.00128 0.00504 0.00375 -2.06719 D4 2.07093 -0.00026 0.00128 -0.00504 -0.00375 2.06719 D5 -2.14132 -0.00052 0.00256 -0.01008 -0.00749 -2.14881 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.07093 0.00026 -0.00128 0.00504 0.00375 -2.06719 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.14132 0.00052 -0.00256 0.01009 0.00749 2.14881 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.009746 0.001800 NO RMS Displacement 0.005472 0.001200 NO Predicted change in Energy=-3.747133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.809780 -0.410350 0.002003 2 14 0 -1.016765 0.711111 -1.940443 3 1 0 -1.973059 0.566325 1.099193 4 1 0 -0.853456 2.149640 -1.643216 5 35 0 -3.900267 -1.391880 -0.372920 6 35 0 -0.288265 -2.030442 0.733028 7 35 0 1.073700 -0.104386 -2.603032 8 35 0 -2.538303 0.534178 -3.708981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.379001 0.000000 3 H 1.477965 3.189804 0.000000 4 H 3.189805 1.477965 3.358751 0.000000 5 Br 2.339681 3.897984 3.117020 4.841392 0.000000 6 Br 2.339680 3.897984 3.117020 4.841391 3.831115 7 Br 3.897984 2.339680 4.841391 3.117020 5.601017 8 Br 3.897984 2.339680 4.841391 3.117020 4.085822 6 7 8 6 Br 0.000000 7 Br 4.085822 0.000000 8 Br 5.601017 3.831116 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.189501 0.000001 0.838018 2 14 0 1.189501 -0.000001 0.838018 3 1 0 -1.679375 0.000001 2.232436 4 1 0 1.679376 -0.000001 2.232436 5 35 0 -2.042910 1.915559 -0.199496 6 35 0 -2.042913 -1.915557 -0.199495 7 35 0 2.042910 -1.915559 -0.199496 8 35 0 2.042912 1.915557 -0.199495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4142912 0.3452379 0.1973649 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 91.7462490372 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2061333. SCF Done: E(RB3LYP) = -61.7280870457 A.U. after 9 cycles Convg = 0.8115D-10 -V/T = 3.8853 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000057445 -0.000097436 -0.000243896 2 14 -0.000057451 -0.000259942 0.000037573 3 1 0.000013540 0.000018656 -0.000033454 4 1 -0.000013542 -0.000019643 0.000032887 5 35 -0.000094310 0.000127390 -0.000013738 6 35 0.000120871 0.000089348 0.000052143 7 35 0.000094310 0.000051794 0.000117183 8 35 -0.000120863 0.000089833 0.000051301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259942 RMS 0.000101879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000292647 RMS 0.000133155 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.17D-05 DEPred=-3.75D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 2.75D-02 DXNew= 8.4853D-01 8.2352D-02 Trust test= 1.11D+00 RLast= 2.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00240 0.05453 0.06025 0.06025 0.06862 Eigenvalues --- 0.10563 0.10563 0.10563 0.12608 0.13411 Eigenvalues --- 0.16000 0.16349 0.18246 0.18253 0.23486 Eigenvalues --- 0.23486 0.24251 0.24740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.64248286D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09927 -0.09927 Iteration 1 RMS(Cart)= 0.00290208 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.49566 -0.00029 -0.00032 -0.00228 -0.00261 4.49306 R2 2.79295 -0.00001 0.00006 -0.00009 -0.00003 2.79292 R3 4.42136 0.00003 -0.00109 0.00073 -0.00036 4.42100 R4 4.42136 0.00003 -0.00109 0.00073 -0.00036 4.42100 R5 2.79295 -0.00001 0.00006 -0.00009 -0.00003 2.79292 R6 4.42136 0.00003 -0.00109 0.00073 -0.00036 4.42100 R7 4.42136 0.00003 -0.00109 0.00073 -0.00036 4.42100 A1 1.90864 -0.00011 -0.00006 -0.00158 -0.00164 1.90700 A2 1.94417 -0.00009 0.00017 0.00016 0.00033 1.94450 A3 1.94417 -0.00009 0.00017 0.00016 0.00033 1.94450 A4 1.87284 0.00000 -0.00036 -0.00075 -0.00110 1.87174 A5 1.87284 0.00000 -0.00036 -0.00075 -0.00110 1.87174 A6 1.91838 0.00029 0.00038 0.00264 0.00302 1.92140 A7 1.90864 -0.00011 -0.00006 -0.00158 -0.00164 1.90700 A8 1.94417 -0.00009 0.00017 0.00016 0.00033 1.94450 A9 1.94417 -0.00009 0.00017 0.00016 0.00033 1.94450 A10 1.87284 0.00000 -0.00036 -0.00075 -0.00110 1.87174 A11 1.87284 0.00000 -0.00036 -0.00075 -0.00110 1.87174 A12 1.91838 0.00029 0.00038 0.00264 0.00302 1.92140 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06719 -0.00012 -0.00037 -0.00183 -0.00220 2.06499 D3 -2.06719 0.00012 0.00037 0.00183 0.00220 -2.06499 D4 2.06719 -0.00012 -0.00037 -0.00183 -0.00220 2.06499 D5 -2.14881 -0.00025 -0.00074 -0.00366 -0.00440 -2.15321 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.06719 0.00012 0.00037 0.00183 0.00220 -2.06499 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.14881 0.00025 0.00074 0.00366 0.00440 2.15321 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.006132 0.001800 NO RMS Displacement 0.002902 0.001200 NO Predicted change in Energy=-3.002604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.809550 -0.412116 0.000234 2 14 0 -1.016995 0.708696 -1.941087 3 1 0 -1.972067 0.566318 1.095948 4 1 0 -0.854448 2.146827 -1.641599 5 35 0 -3.902023 -1.389800 -0.372480 6 35 0 -0.286485 -2.028988 0.734551 7 35 0 1.075456 -0.102965 -2.601452 8 35 0 -2.540082 0.536225 -3.708482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.377623 0.000000 3 H 1.477949 3.186851 0.000000 4 H 3.186851 1.477949 3.352796 0.000000 5 Br 2.339492 3.897127 3.115671 4.837985 0.000000 6 Br 2.339492 3.897127 3.115671 4.837985 3.834865 7 Br 3.897127 2.339492 4.837985 3.115671 5.603530 8 Br 3.897127 2.339492 4.837985 3.115671 4.085751 6 7 8 6 Br 0.000000 7 Br 4.085751 0.000000 8 Br 5.603531 3.834865 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.188811 0.000001 0.834356 2 14 0 1.188811 -0.000001 0.834356 3 1 0 -1.676398 0.000002 2.229560 4 1 0 1.676398 -0.000002 2.229560 5 35 0 -2.042874 1.917434 -0.198723 6 35 0 -2.042877 -1.917431 -0.198722 7 35 0 2.042874 -1.917434 -0.198723 8 35 0 2.042877 1.917431 -0.198722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4136791 0.3453845 0.1972023 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 91.7422756197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2061333. SCF Done: E(RB3LYP) = -61.7280908666 A.U. after 8 cycles Convg = 0.5978D-09 -V/T = 3.8852 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000004240 -0.000018912 -0.000024780 2 14 -0.000004241 -0.000030918 -0.000003985 3 1 0.000009799 0.000021561 -0.000019557 4 1 -0.000009800 -0.000006156 0.000028452 5 35 -0.000060468 0.000020480 -0.000015596 6 35 0.000061958 -0.000001163 0.000021888 7 35 0.000060467 -0.000003267 0.000025530 8 35 -0.000061955 0.000018375 -0.000011953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061958 RMS 0.000029680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000091911 RMS 0.000045581 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= -3.82D-06 DEPred=-3.00D-06 R= 1.27D+00 SS= 1.41D+00 RLast= 9.71D-03 DXNew= 8.4853D-01 2.9141D-02 Trust test= 1.27D+00 RLast= 9.71D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.04233 0.06038 0.06038 0.06842 Eigenvalues --- 0.10563 0.10563 0.10563 0.12715 0.13398 Eigenvalues --- 0.16000 0.16539 0.18253 0.18272 0.23498 Eigenvalues --- 0.23498 0.24259 0.24384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.97543617D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44745 -0.49210 0.04465 Iteration 1 RMS(Cart)= 0.00125336 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.49306 -0.00005 -0.00102 0.00038 -0.00064 4.49241 R2 2.79292 0.00000 -0.00004 0.00005 0.00001 2.79293 R3 4.42100 0.00005 0.00033 -0.00004 0.00029 4.42129 R4 4.42100 0.00005 0.00033 -0.00004 0.00029 4.42129 R5 2.79292 0.00000 -0.00004 0.00005 0.00001 2.79293 R6 4.42100 0.00005 0.00033 -0.00004 0.00029 4.42129 R7 4.42100 0.00005 0.00033 -0.00004 0.00029 4.42129 A1 1.90700 -0.00007 -0.00071 -0.00024 -0.00094 1.90606 A2 1.94450 -0.00003 0.00007 0.00001 0.00008 1.94458 A3 1.94450 -0.00003 0.00007 0.00001 0.00008 1.94458 A4 1.87174 0.00002 -0.00033 0.00007 -0.00026 1.87148 A5 1.87174 0.00002 -0.00033 0.00007 -0.00026 1.87148 A6 1.92140 0.00009 0.00118 0.00007 0.00125 1.92265 A7 1.90700 -0.00007 -0.00071 -0.00024 -0.00094 1.90606 A8 1.94450 -0.00003 0.00007 0.00001 0.00008 1.94458 A9 1.94450 -0.00003 0.00007 0.00001 0.00008 1.94458 A10 1.87174 0.00002 -0.00033 0.00007 -0.00026 1.87148 A11 1.87174 0.00002 -0.00033 0.00007 -0.00026 1.87148 A12 1.92140 0.00009 0.00118 0.00007 0.00125 1.92265 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06499 -0.00004 -0.00082 -0.00005 -0.00087 2.06412 D3 -2.06499 0.00004 0.00082 0.00005 0.00087 -2.06412 D4 2.06499 -0.00004 -0.00082 -0.00005 -0.00087 2.06412 D5 -2.15321 -0.00007 -0.00163 -0.00010 -0.00174 -2.15495 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.06499 0.00004 0.00082 0.00005 0.00087 -2.06412 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.15321 0.00007 0.00163 0.00010 0.00174 2.15495 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002735 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-3.844776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.809493 -0.412843 -0.000371 2 14 0 -1.017052 0.707809 -1.941415 3 1 0 -1.971572 0.566615 1.094501 4 1 0 -0.854943 2.145722 -1.640619 5 35 0 -3.902951 -1.389066 -0.372354 6 35 0 -0.285601 -2.028573 0.735233 7 35 0 1.076384 -0.102488 -2.600879 8 35 0 -2.540966 0.537022 -3.708464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.377283 0.000000 3 H 1.477955 3.185566 0.000000 4 H 3.185566 1.477955 3.349824 0.000000 5 Br 2.339646 3.897082 3.115537 4.836690 0.000000 6 Br 2.339646 3.897082 3.115537 4.836689 3.836787 7 Br 3.897082 2.339646 4.836690 3.115537 5.604942 8 Br 3.897082 2.339646 4.836689 3.115537 4.085884 6 7 8 6 Br 0.000000 7 Br 4.085884 0.000000 8 Br 5.604944 3.836787 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.188642 0.000001 0.833007 2 14 0 1.188642 -0.000001 0.833007 3 1 0 -1.674912 0.000002 2.228676 4 1 0 1.674912 -0.000002 2.228676 5 35 0 -2.042940 1.918395 -0.198440 6 35 0 -2.042944 -1.918392 -0.198439 7 35 0 2.042940 -1.918395 -0.198440 8 35 0 2.042944 1.918392 -0.198439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4133425 0.3454117 0.1971088 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 91.7334648525 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2061333. SCF Done: E(RB3LYP) = -61.7280912691 A.U. after 7 cycles Convg = 0.7895D-09 -V/T = 3.8852 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 958. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000009800 -0.000016958 0.000022204 2 14 0.000009800 0.000010749 -0.000025788 3 1 0.000002696 0.000007035 -0.000004746 4 1 -0.000002696 -0.000000593 0.000008466 5 35 0.000001517 0.000000289 -0.000000635 6 35 -0.000000741 0.000000689 -0.000001327 7 35 -0.000001517 -0.000000406 0.000000567 8 35 0.000000742 -0.000000805 0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025788 RMS 0.000008951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018979 RMS 0.000006527 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.02D-07 DEPred=-3.84D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00240 0.04121 0.06045 0.06045 0.06835 Eigenvalues --- 0.10563 0.10563 0.10563 0.12375 0.13722 Eigenvalues --- 0.15614 0.16000 0.18253 0.18264 0.23504 Eigenvalues --- 0.23504 0.24217 0.24262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.14672056D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68360 -0.98560 0.33205 -0.03005 Iteration 1 RMS(Cart)= 0.00013689 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.49241 0.00002 0.00025 -0.00003 0.00022 4.49264 R2 2.79293 0.00000 0.00004 -0.00003 0.00001 2.79294 R3 4.42129 0.00000 -0.00002 -0.00001 -0.00003 4.42126 R4 4.42129 0.00000 -0.00002 -0.00001 -0.00003 4.42126 R5 2.79293 0.00000 0.00004 -0.00003 0.00001 2.79294 R6 4.42129 0.00000 -0.00002 -0.00001 -0.00003 4.42126 R7 4.42129 0.00000 -0.00002 -0.00001 -0.00003 4.42126 A1 1.90606 -0.00002 -0.00017 -0.00003 -0.00020 1.90586 A2 1.94458 0.00000 0.00001 0.00001 0.00002 1.94460 A3 1.94458 0.00000 0.00001 0.00001 0.00002 1.94460 A4 1.87148 0.00001 0.00005 0.00001 0.00006 1.87154 A5 1.87148 0.00001 0.00005 0.00001 0.00006 1.87154 A6 1.92265 0.00000 0.00005 -0.00001 0.00004 1.92269 A7 1.90606 -0.00002 -0.00017 -0.00003 -0.00020 1.90586 A8 1.94458 0.00000 0.00001 0.00001 0.00002 1.94460 A9 1.94458 0.00000 0.00001 0.00001 0.00002 1.94460 A10 1.87148 0.00001 0.00005 0.00001 0.00006 1.87154 A11 1.87148 0.00001 0.00005 0.00001 0.00006 1.87154 A12 1.92265 0.00000 0.00005 -0.00001 0.00004 1.92269 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06412 0.00000 -0.00004 0.00000 -0.00004 2.06408 D3 -2.06412 0.00000 0.00004 0.00000 0.00004 -2.06408 D4 2.06412 0.00000 -0.00004 0.00000 -0.00004 2.06408 D5 -2.15495 0.00000 -0.00008 0.00001 -0.00008 -2.15503 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.06412 0.00000 0.00004 0.00000 0.00004 -2.06408 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.15495 0.00000 0.00008 -0.00001 0.00008 2.15503 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.638747D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.478 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3396 -DE/DX = 0.0 ! ! R4 R(1,6) 2.3396 -DE/DX = 0.0 ! ! R5 R(2,4) 1.478 -DE/DX = 0.0 ! ! R6 R(2,7) 2.3396 -DE/DX = 0.0 ! ! R7 R(2,8) 2.3396 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.209 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.4163 -DE/DX = 0.0 ! ! A3 A(2,1,6) 111.4163 -DE/DX = 0.0 ! ! A4 A(3,1,5) 107.2279 -DE/DX = 0.0 ! ! A5 A(3,1,6) 107.2279 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.1596 -DE/DX = 0.0 ! ! A7 A(1,2,4) 109.209 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.4163 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.4163 -DE/DX = 0.0 ! ! A10 A(4,2,7) 107.2279 -DE/DX = 0.0 ! ! A11 A(4,2,8) 107.2279 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.1596 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 118.2653 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) -118.2652 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) 118.2653 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) -123.4695 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 0.0 -DE/DX = 0.0 ! ! D7 D(6,1,2,4) -118.2652 -DE/DX = 0.0 ! ! D8 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D9 D(6,1,2,8) 123.4696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.809493 -0.412843 -0.000371 2 14 0 -1.017052 0.707809 -1.941415 3 1 0 -1.971572 0.566615 1.094501 4 1 0 -0.854943 2.145722 -1.640619 5 35 0 -3.902951 -1.389066 -0.372354 6 35 0 -0.285601 -2.028573 0.735233 7 35 0 1.076384 -0.102488 -2.600879 8 35 0 -2.540966 0.537022 -3.708464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.377283 0.000000 3 H 1.477955 3.185566 0.000000 4 H 3.185566 1.477955 3.349824 0.000000 5 Br 2.339646 3.897082 3.115537 4.836690 0.000000 6 Br 2.339646 3.897082 3.115537 4.836689 3.836787 7 Br 3.897082 2.339646 4.836690 3.115537 5.604942 8 Br 3.897082 2.339646 4.836689 3.115537 4.085884 6 7 8 6 Br 0.000000 7 Br 4.085884 0.000000 8 Br 5.604944 3.836787 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.188642 0.000001 0.833007 2 14 0 1.188642 -0.000001 0.833007 3 1 0 -1.674912 0.000002 2.228676 4 1 0 1.674912 -0.000002 2.228676 5 35 0 -2.042940 1.918395 -0.198440 6 35 0 -2.042944 -1.918392 -0.198439 7 35 0 2.042940 -1.918395 -0.198440 8 35 0 2.042944 1.918392 -0.198439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4133425 0.3454117 0.1971088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.80737 -0.79951 -0.78448 -0.78081 -0.60677 Alpha occ. eigenvalues -- -0.54042 -0.43936 -0.41072 -0.40752 -0.40218 Alpha occ. eigenvalues -- -0.38997 -0.32752 -0.32641 -0.32633 -0.31899 Alpha occ. eigenvalues -- -0.31610 -0.31473 -0.30632 -0.30621 Alpha virt. eigenvalues -- -0.09570 -0.09460 -0.09419 -0.00219 -0.00138 Alpha virt. eigenvalues -- 0.02494 0.11042 0.24042 0.25434 0.27333 Alpha virt. eigenvalues -- 0.27708 0.29517 0.31512 0.43793 0.45012 Alpha virt. eigenvalues -- 0.48461 0.50051 0.51248 0.52177 0.52560 Alpha virt. eigenvalues -- 0.55690 0.56404 0.59625 0.60279 0.61236 Alpha virt. eigenvalues -- 0.96454 1.02737 5.87572 10.50531 17.94559 Alpha virt. eigenvalues -- 18.47211 18.76474 19.25850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.826069 0.082654 0.301478 -0.022600 0.267892 0.267892 2 Si 0.082654 2.826069 -0.022600 0.301478 -0.040927 -0.040927 3 H 0.301478 -0.022600 0.783527 0.000016 -0.027870 -0.027870 4 H -0.022600 0.301478 0.000016 0.783527 0.000358 0.000358 5 Br 0.267892 -0.040927 -0.027870 0.000358 7.008876 -0.033761 6 Br 0.267892 -0.040927 -0.027870 0.000358 -0.033761 7.008876 7 Br -0.040927 0.267892 0.000358 -0.027870 0.000339 0.000632 8 Br -0.040927 0.267892 0.000358 -0.027870 0.000632 0.000339 7 8 1 Si -0.040927 -0.040927 2 Si 0.267892 0.267892 3 H 0.000358 0.000358 4 H -0.027870 -0.027870 5 Br 0.000339 0.000632 6 Br 0.000632 0.000339 7 Br 7.008876 -0.033761 8 Br -0.033761 7.008876 Mulliken atomic charges: 1 1 Si 0.358470 2 Si 0.358470 3 H -0.007396 4 H -0.007396 5 Br -0.175537 6 Br -0.175537 7 Br -0.175537 8 Br -0.175537 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.351074 2 Si 0.351074 5 Br -0.175537 6 Br -0.175537 7 Br -0.175537 8 Br -0.175537 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1107.6402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9116 Tot= 2.9116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.6332 YY= -94.2699 ZZ= -83.7351 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7538 YY= -3.3905 ZZ= 7.1443 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -27.5711 XYY= 0.0000 XXY= 0.0000 XXZ= -7.8440 XZZ= 0.0000 YZZ= 0.0000 YYZ= -15.0038 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1960.2360 YYYY= -1462.7348 ZZZZ= -283.7254 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -578.2651 XXZZ= -361.4635 YYZZ= -290.4266 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.173346485247D+01 E-N=-3.027753515851D+02 KE= 2.139449043338D+01 1\1\GINC-CHWS-125\FOpt\RB3LYP\LANL2DZ\Br4H2Si2\CONDOR_JOB\28-Oct-2010\ 0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\e clipsed_Si2H2Br4\\0,1\Si,-1.809493304,-0.4128430331,-0.000371199\Si,-1 .0170515282,0.7078085224,-1.9414150026\H,-1.9715719351,0.5666145553,1. 094500916\H,-0.8549431519,2.1457215917,-1.6406185989\Br,-3.9029505966, -1.3890657213,-0.3723535366\Br,-0.2856010132,-2.0285731685,0.735232935 9\Br,1.0763837892,-0.1024880563,-2.6008792213\Br,-2.5409658202,0.53702 22698,-3.7084640436\\Version=EM64L-G09RevB.01\State=1-A\HF=-61.7280913 \RMSD=7.895e-10\RMSF=8.951e-06\Dipole=0.0000122,0.9920338,0.5727505\Qu adrupole=-2.5507561,3.2934802,-0.7427241,-0.0423667,0.073549,3.4954482 \PG=C01 [X(Br4H2Si2)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 1 minutes 55.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:09:37 2010.