Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86252/Gau-15765.inp" -scrdir="/home/scan-user-1/run/86252/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15766. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338648.cx1b/rwf ------------------------------------------------------------------ # opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=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; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.8275 -0.00012 0.00033 Br 0.00041 0.00019 -1.79175 Br 0.00032 -0.0003 1.79178 Al -1.82739 -0.00019 -0.00056 Cl 2.86555 1.89668 0.00008 Cl 2.86769 -1.89564 -0.00018 Cl -2.86724 -1.89596 -0.00024 Cl -2.8676 1.89538 0.00045 Add virtual bond connecting atoms Br3 and Al1 Dist= 4.84D+00. Add virtual bond connecting atoms Al4 and Br2 Dist= 4.84D+00. Add virtual bond connecting atoms Br2 and Al1 Dist= 4.84D+00. Add virtual bond connecting atoms Al4 and Br3 Dist= 4.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5592 estimate D2E/DX2 ! ! R2 R(1,3) 2.5589 estimate D2E/DX2 ! ! R3 R(1,5) 2.1623 estimate D2E/DX2 ! ! R4 R(1,6) 2.1622 estimate D2E/DX2 ! ! R5 R(2,4) 2.5591 estimate D2E/DX2 ! ! R6 R(3,4) 2.5599 estimate D2E/DX2 ! ! R7 R(4,7) 2.1622 estimate D2E/DX2 ! ! R8 R(4,8) 2.1622 estimate D2E/DX2 ! ! A1 A(2,1,3) 88.8801 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.0324 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.0838 estimate D2E/DX2 ! ! A4 A(3,1,5) 110.0563 estimate D2E/DX2 ! ! A5 A(3,1,6) 110.0977 estimate D2E/DX2 ! ! A6 A(5,1,6) 122.5531 estimate D2E/DX2 ! ! A7 A(1,2,4) 91.1339 estimate D2E/DX2 ! ! A8 A(1,3,4) 91.1255 estimate D2E/DX2 ! ! A9 A(2,4,3) 88.8604 estimate D2E/DX2 ! ! A10 A(2,4,7) 110.1033 estimate D2E/DX2 ! ! A11 A(2,4,8) 110.1085 estimate D2E/DX2 ! ! A12 A(3,4,7) 110.0733 estimate D2E/DX2 ! ! A13 A(3,4,8) 110.0718 estimate D2E/DX2 ! ! A14 A(7,4,8) 122.4987 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0043 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -110.9799 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 111.0218 estimate D2E/DX2 ! ! D4 D(2,1,3,4) 0.0043 estimate D2E/DX2 ! ! D5 D(5,1,3,4) 110.9571 estimate D2E/DX2 ! ! D6 D(6,1,3,4) -111.0085 estimate D2E/DX2 ! ! D7 D(1,2,4,3) 0.0043 estimate D2E/DX2 ! ! D8 D(1,2,4,7) -110.9904 estimate D2E/DX2 ! ! D9 D(1,2,4,8) 110.998 estimate D2E/DX2 ! ! D10 D(1,3,4,2) -0.0043 estimate D2E/DX2 ! ! D11 D(1,3,4,7) 111.0189 estimate D2E/DX2 ! ! D12 D(1,3,4,8) -111.0329 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.827497 -0.000115 0.000326 2 35 0 0.000412 0.000188 -1.791745 3 35 0 0.000324 -0.000299 1.791777 4 13 0 -1.827390 -0.000188 -0.000557 5 17 0 2.865553 1.896680 0.000080 6 17 0 2.867692 -1.895639 -0.000183 7 17 0 -2.867238 -1.895964 -0.000236 8 17 0 -2.867603 1.895384 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.559250 0.000000 3 Br 2.558878 3.583522 0.000000 4 Al 3.654887 2.559143 2.559883 0.000000 5 Cl 2.162265 3.875094 3.875338 5.061800 0.000000 6 Cl 2.162179 3.876229 3.876240 5.063253 3.792320 7 Cl 5.063080 3.876637 3.876567 2.162233 6.873794 8 Cl 5.063288 3.876756 3.876529 2.162230 5.733156 6 7 8 6 Cl 0.000000 7 Cl 5.734930 0.000000 8 Cl 6.874988 3.791348 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] 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 13 0 1.827497 -0.000115 0.000326 2 35 0 0.000412 0.000188 -1.791745 3 35 0 0.000324 -0.000299 1.791777 4 13 0 -1.827390 -0.000188 -0.000557 5 17 0 2.865553 1.896680 0.000080 6 17 0 2.867692 -1.895639 -0.000183 7 17 0 -2.867238 -1.895964 -0.000236 8 17 0 -2.867603 1.895384 0.000449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5006219 0.2757499 0.2751587 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 724.1793102604 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.14D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. 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. SCF Done: E(RB3LYP) = -2352.69556144 A.U. after 11 cycles NFock= 11 Conv=0.94D-09 -V/T= 2.0106 ********************************************************************** 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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59267-101.59265-101.59265-101.59261 -56.18758 Alpha occ. eigenvalues -- -56.18755 -9.49122 -9.49120 -9.49120 -9.49117 Alpha occ. eigenvalues -- -7.25151 -7.25149 -7.25149 -7.25145 -7.24426 Alpha occ. eigenvalues -- -7.24424 -7.24424 -7.24420 -7.24409 -7.24407 Alpha occ. eigenvalues -- -7.24407 -7.24403 -4.29090 -4.29083 -2.84259 Alpha occ. eigenvalues -- -2.84255 -2.84253 -2.84249 -2.84160 -2.84157 Alpha occ. eigenvalues -- -0.88989 -0.86994 -0.85862 -0.85472 -0.84849 Alpha occ. eigenvalues -- -0.84838 -0.50917 -0.49680 -0.43688 -0.43166 Alpha occ. eigenvalues -- -0.42279 -0.41229 -0.41062 -0.38699 -0.37556 Alpha occ. eigenvalues -- -0.37376 -0.36283 -0.36163 -0.35987 -0.35535 Alpha occ. eigenvalues -- -0.35410 -0.35085 -0.34832 -0.34600 Alpha virt. eigenvalues -- -0.12330 -0.11315 -0.06898 -0.02126 -0.00972 Alpha virt. eigenvalues -- -0.00643 0.01397 0.02790 0.03261 0.04621 Alpha virt. eigenvalues -- 0.04924 0.04962 0.05930 0.06776 0.14538 Alpha virt. eigenvalues -- 0.27173 0.28940 0.31314 0.31711 0.32674 Alpha virt. eigenvalues -- 0.36972 0.38887 0.42797 0.43092 0.43208 Alpha virt. eigenvalues -- 0.46495 0.47893 0.47909 0.62682 0.62936 Alpha virt. eigenvalues -- 0.63387 0.65249 0.66940 0.67138 0.69677 Alpha virt. eigenvalues -- 0.71740 0.71856 0.74073 0.76493 0.82142 Alpha virt. eigenvalues -- 0.82895 0.86940 0.86988 0.92639 4.55793 Alpha virt. eigenvalues -- 4.57304 4.59783 4.61632 4.62750 4.63654 Alpha virt. eigenvalues -- 4.63669 4.67328 5.76869 5.92112 5.94025 Alpha virt. eigenvalues -- 5.94788 5.95730 5.96535 5.98516 5.99648 Alpha virt. eigenvalues -- 6.00064 6.00304 6.00702 6.02103 6.08316 Alpha virt. eigenvalues -- 8.31288 8.75141 8.78782 8.80634 9.01029 Alpha virt. eigenvalues -- 121.99322 122.10915 218.33377 218.35829 218.36967 Alpha virt. eigenvalues -- 218.39147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.419620 0.137809 0.137913 -0.074385 0.265226 0.265273 2 Br 0.137809 7.021465 -0.066494 0.137817 -0.014137 -0.014095 3 Br 0.137913 -0.066494 7.021413 0.137799 -0.014143 -0.014108 4 Al -0.074385 0.137817 0.137799 11.419564 -0.001074 -0.001075 5 Cl 0.265226 -0.014137 -0.014143 -0.001074 17.117694 -0.015260 6 Cl 0.265273 -0.014095 -0.014108 -0.001075 -0.015260 17.117512 7 Cl -0.001076 -0.014093 -0.014081 0.265292 0.000000 0.000005 8 Cl -0.001078 -0.014087 -0.014079 0.265311 0.000005 0.000000 7 8 1 Al -0.001076 -0.001078 2 Br -0.014093 -0.014087 3 Br -0.014081 -0.014079 4 Al 0.265292 0.265311 5 Cl 0.000000 0.000005 6 Cl 0.000005 0.000000 7 Cl 17.117499 -0.015302 8 Cl -0.015302 17.117465 Mulliken charges: 1 1 Al 0.850697 2 Br -0.174186 3 Br -0.174221 4 Al 0.850751 5 Cl -0.338311 6 Cl -0.338251 7 Cl -0.338244 8 Cl -0.338235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.850697 2 Br -0.174186 3 Br -0.174221 4 Al 0.850751 5 Cl -0.338311 6 Cl -0.338251 7 Cl -0.338244 8 Cl -0.338235 Electronic spatial extent (au): = 3601.0984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0026 Z= -0.0018 Tot= 0.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.7153 YY= -122.6974 ZZ= -107.4840 XY= -0.0036 XZ= 0.0080 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4164 YY= -5.3985 ZZ= 9.8149 XY= -0.0036 XZ= 0.0080 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0686 YYY= -0.0105 ZZZ= -0.0026 XYY= -0.0051 XXY= 0.0041 XXZ= -0.0049 XZZ= 0.0058 YZZ= -0.0008 YYZ= 0.0001 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3374.5606 YYYY= -1292.3234 ZZZZ= -727.7858 XXXY= 0.0347 XXXZ= 0.0281 YYYX= -0.0545 YYYZ= -0.0335 ZZZX= -0.0062 ZZZY= -0.0308 XXYY= -854.5753 XXZZ= -625.4820 YYZZ= -333.0064 XXYZ= -0.0278 YYXZ= -0.0090 ZZXY= -0.0024 N-N= 7.241793102604D+02 E-N=-7.029474479520D+03 KE= 2.328065977225D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 13 0.000009687 0.000041502 0.000003524 2 35 -0.000036486 -0.000013045 -0.000043912 3 35 -0.000037398 -0.000012393 0.000018811 4 13 0.000004449 0.000002704 0.000033261 5 17 0.000011645 -0.000034682 0.000002652 6 17 -0.000001831 0.000017301 0.000000724 7 17 0.000025050 0.000014343 -0.000006857 8 17 0.000024884 -0.000015731 -0.000008202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043912 RMS 0.000022136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046834 RMS 0.000023184 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.06339 0.06346 0.07719 0.07866 Eigenvalues --- 0.10476 0.13220 0.13220 0.13221 0.13225 Eigenvalues --- 0.16284 0.17052 0.17632 0.21097 0.21099 Eigenvalues --- 0.21099 0.21102 0.25000 RFO step: Lambda=-1.13676201D-07 EMin= 2.30000012D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021803 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83628 0.00003 0.00000 0.00041 0.00041 4.83669 R2 4.83558 0.00002 0.00000 0.00029 0.00029 4.83587 R3 4.08609 -0.00002 0.00000 -0.00012 -0.00012 4.08597 R4 4.08593 -0.00002 0.00000 -0.00008 -0.00008 4.08585 R5 4.83608 -0.00001 0.00000 -0.00008 -0.00008 4.83600 R6 4.83748 -0.00003 0.00000 -0.00033 -0.00033 4.83715 R7 4.08603 -0.00002 0.00000 -0.00012 -0.00012 4.08591 R8 4.08602 -0.00003 0.00000 -0.00012 -0.00012 4.08590 A1 1.55125 0.00003 0.00000 0.00005 0.00005 1.55130 A2 1.92043 0.00003 0.00000 0.00021 0.00021 1.92064 A3 1.92132 -0.00001 0.00000 -0.00006 -0.00006 1.92127 A4 1.92085 0.00002 0.00000 0.00015 0.00015 1.92100 A5 1.92157 -0.00001 0.00000 -0.00007 -0.00007 1.92149 A6 2.13896 -0.00003 0.00000 -0.00020 -0.00020 2.13876 A7 1.59059 -0.00004 0.00000 -0.00020 -0.00020 1.59039 A8 1.59044 -0.00003 0.00000 -0.00012 -0.00012 1.59032 A9 1.55091 0.00005 0.00000 0.00027 0.00027 1.55118 A10 1.92166 -0.00003 0.00000 -0.00017 -0.00017 1.92149 A11 1.92176 -0.00003 0.00000 -0.00017 -0.00017 1.92158 A12 1.92114 -0.00001 0.00000 -0.00002 -0.00002 1.92112 A13 1.92112 0.00000 0.00000 0.00001 0.00001 1.92112 A14 2.13801 0.00003 0.00000 0.00012 0.00012 2.13813 D1 -0.00008 0.00001 0.00000 0.00011 0.00011 0.00003 D2 -1.93696 -0.00003 0.00000 -0.00010 -0.00010 -1.93706 D3 1.93770 0.00001 0.00000 0.00004 0.00004 1.93774 D4 0.00008 -0.00001 0.00000 -0.00011 -0.00011 -0.00003 D5 1.93657 0.00003 0.00000 0.00015 0.00015 1.93672 D6 -1.93746 -0.00001 0.00000 -0.00005 -0.00005 -1.93752 D7 0.00008 -0.00001 0.00000 -0.00011 -0.00011 -0.00003 D8 -1.93715 -0.00001 0.00000 -0.00017 -0.00017 -1.93732 D9 1.93728 0.00000 0.00000 -0.00002 -0.00002 1.93727 D10 -0.00008 0.00001 0.00000 0.00011 0.00011 0.00003 D11 1.93765 -0.00001 0.00000 0.00003 0.00003 1.93767 D12 -1.93789 0.00002 0.00000 0.00018 0.00018 -1.93770 Item Value Threshold Converged? Maximum Force 0.000047 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000525 0.000060 NO RMS Displacement 0.000218 0.000040 NO Predicted change in Energy=-5.683850D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.827355 0.000012 0.000306 2 35 0 0.000135 0.000097 -1.791936 3 35 0 0.000140 -0.000383 1.791937 4 13 0 -1.827299 -0.000219 -0.000431 5 17 0 2.865695 1.896581 0.000126 6 17 0 2.867591 -1.895443 -0.000191 7 17 0 -2.867045 -1.895980 -0.000268 8 17 0 -2.867325 1.895382 0.000368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.559466 0.000000 3 Br 2.559034 3.583872 0.000000 4 Al 3.654654 2.559102 2.559710 0.000000 5 Cl 2.162203 3.875509 3.875625 5.061822 0.000000 6 Cl 2.162139 3.876303 3.876242 5.062990 3.792025 7 Cl 5.062823 3.876326 3.876343 2.162171 6.873705 8 Cl 5.062850 3.876440 3.876339 2.162165 5.733020 6 7 8 6 Cl 0.000000 7 Cl 5.734636 0.000000 8 Cl 6.874564 3.791363 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] 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 13 0 1.827404 -0.000057 0.000312 2 35 0 0.000184 0.000119 -1.791929 3 35 0 0.000189 -0.000362 1.791943 4 13 0 -1.827250 -0.000106 -0.000425 5 17 0 2.865838 1.896460 0.000132 6 17 0 2.867546 -1.895564 -0.000185 7 17 0 -2.867090 -1.895817 -0.000262 8 17 0 -2.867182 1.895546 0.000374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5005912 0.2757719 0.2751602 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 724.1967263989 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.14D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. 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. SCF Done: E(RB3LYP) = -2352.69556152 A.U. after 8 cycles NFock= 8 Conv=0.22D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 13 -0.000006527 0.000029317 -0.000003732 2 35 -0.000011240 -0.000008225 -0.000017236 3 35 -0.000018969 -0.000007723 0.000005185 4 13 0.000004452 -0.000000057 0.000021557 5 17 0.000009004 -0.000016995 0.000002116 6 17 0.000000241 0.000003869 0.000000660 7 17 0.000011501 -0.000000902 -0.000003768 8 17 0.000011537 0.000000715 -0.000004782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029317 RMS 0.000011239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021924 RMS 0.000012139 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.49D-08 DEPred=-5.68D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.39D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00231 0.05333 0.06404 0.06787 0.07856 Eigenvalues --- 0.09488 0.12091 0.13223 0.13225 0.13231 Eigenvalues --- 0.14419 0.16541 0.17222 0.21015 0.21099 Eigenvalues --- 0.21102 0.21651 0.23784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.78374823D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.97587 -0.97587 Iteration 1 RMS(Cart)= 0.00033561 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83669 0.00001 0.00040 -0.00019 0.00021 4.83690 R2 4.83587 0.00001 0.00029 -0.00002 0.00027 4.83614 R3 4.08597 -0.00001 -0.00011 0.00000 -0.00011 4.08586 R4 4.08585 0.00000 -0.00007 0.00003 -0.00004 4.08581 R5 4.83600 0.00000 -0.00008 0.00004 -0.00003 4.83597 R6 4.83715 -0.00002 -0.00032 -0.00015 -0.00047 4.83668 R7 4.08591 0.00000 -0.00011 0.00006 -0.00006 4.08585 R8 4.08590 0.00000 -0.00012 0.00006 -0.00006 4.08584 A1 1.55130 0.00001 0.00005 0.00002 0.00007 1.55137 A2 1.92064 0.00002 0.00020 0.00009 0.00030 1.92093 A3 1.92127 -0.00001 -0.00006 -0.00004 -0.00010 1.92117 A4 1.92100 0.00001 0.00015 0.00005 0.00020 1.92119 A5 1.92149 -0.00001 -0.00007 -0.00006 -0.00013 1.92136 A6 2.13876 -0.00002 -0.00019 -0.00004 -0.00023 2.13852 A7 1.59039 -0.00002 -0.00019 -0.00001 -0.00021 1.59018 A8 1.59032 -0.00002 -0.00012 -0.00001 -0.00013 1.59019 A9 1.55118 0.00002 0.00027 0.00000 0.00027 1.55145 A10 1.92149 -0.00002 -0.00017 -0.00004 -0.00021 1.92129 A11 1.92158 -0.00001 -0.00017 -0.00006 -0.00023 1.92135 A12 1.92112 -0.00001 -0.00002 -0.00001 -0.00003 1.92109 A13 1.92112 0.00000 0.00001 -0.00001 0.00000 1.92112 A14 2.13813 0.00002 0.00012 0.00009 0.00021 2.13833 D1 0.00003 0.00001 0.00010 -0.00014 -0.00004 -0.00001 D2 -1.93706 -0.00001 -0.00010 -0.00022 -0.00031 -1.93738 D3 1.93774 0.00000 0.00004 -0.00020 -0.00016 1.93757 D4 -0.00003 -0.00001 -0.00010 0.00014 0.00004 0.00001 D5 1.93672 0.00002 0.00015 0.00025 0.00040 1.93713 D6 -1.93752 0.00000 -0.00005 0.00019 0.00013 -1.93738 D7 -0.00003 -0.00001 -0.00010 0.00014 0.00004 0.00001 D8 -1.93732 0.00000 -0.00016 0.00016 -0.00001 -1.93733 D9 1.93727 0.00000 -0.00001 0.00012 0.00011 1.93738 D10 0.00003 0.00001 0.00010 -0.00014 -0.00004 -0.00001 D11 1.93767 -0.00001 0.00003 -0.00019 -0.00016 1.93751 D12 -1.93770 0.00001 0.00018 -0.00008 0.00010 -1.93760 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000923 0.000060 NO RMS Displacement 0.000336 0.000040 NO Predicted change in Energy=-3.389511D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.827142 0.000211 0.000251 2 35 0 -0.000124 0.000218 -1.792102 3 35 0 -0.000081 -0.000252 1.792074 4 13 0 -1.827204 -0.000264 -0.000260 5 17 0 2.866114 1.896366 0.000190 6 17 0 2.867153 -1.895344 -0.000215 7 17 0 -2.866556 -1.896206 -0.000293 8 17 0 -2.867197 1.895319 0.000266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.559577 0.000000 3 Br 2.559174 3.584176 0.000000 4 Al 3.654346 2.559085 2.559461 0.000000 5 Cl 2.162144 3.875953 3.875962 5.062059 0.000000 6 Cl 2.162118 3.876247 3.876171 5.062441 3.791710 7 Cl 5.062332 3.876008 3.876068 2.162140 6.873654 8 Cl 5.062436 3.876093 3.876096 2.162133 5.733312 6 7 8 6 Cl 0.000000 7 Cl 5.733709 0.000000 8 Cl 6.874002 3.791525 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] 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 13 0 1.827241 -0.000020 0.000264 2 35 0 -0.000025 0.000216 -1.792090 3 35 0 0.000018 -0.000255 1.792086 4 13 0 -1.827105 -0.000038 -0.000248 5 17 0 2.866451 1.896005 0.000202 6 17 0 2.867015 -1.895705 -0.000203 7 17 0 -2.866694 -1.895850 -0.000281 8 17 0 -2.866861 1.895675 0.000278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5005586 0.2757987 0.2751709 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 724.2161855419 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.14D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. 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. SCF Done: E(RB3LYP) = -2352.69556156 A.U. after 8 cycles NFock= 8 Conv=0.25D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 13 -0.000011441 0.000011123 -0.000009941 2 35 0.000010214 -0.000002628 0.000003464 3 35 0.000000186 -0.000002372 -0.000001671 4 13 -0.000005022 -0.000001891 0.000007446 5 17 0.000004184 0.000000822 0.000001734 6 17 0.000001437 -0.000006093 0.000001037 7 17 0.000000087 -0.000006335 -0.000000790 8 17 0.000000355 0.000007374 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011441 RMS 0.000005506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008909 RMS 0.000003884 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.73D-08 DEPred=-3.39D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.10D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00231 0.04598 0.06409 0.07330 0.07892 Eigenvalues --- 0.09022 0.11958 0.13226 0.13227 0.13267 Eigenvalues --- 0.14504 0.16657 0.17257 0.21050 0.21099 Eigenvalues --- 0.21110 0.22377 0.24259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.52086890D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.67912 -1.29711 0.61799 Iteration 1 RMS(Cart)= 0.00007837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83690 -0.00001 -0.00011 -0.00006 -0.00017 4.83673 R2 4.83614 0.00000 0.00000 0.00005 0.00005 4.83619 R3 4.08586 0.00000 0.00000 0.00001 0.00000 4.08586 R4 4.08581 0.00001 0.00002 0.00002 0.00004 4.08585 R5 4.83597 0.00001 0.00003 0.00011 0.00013 4.83610 R6 4.83668 0.00000 -0.00012 0.00002 -0.00010 4.83658 R7 4.08585 0.00001 0.00003 0.00000 0.00003 4.08588 R8 4.08584 0.00001 0.00003 0.00000 0.00003 4.08587 A1 1.55137 0.00000 0.00002 0.00001 0.00003 1.55139 A2 1.92093 0.00001 0.00007 0.00005 0.00012 1.92105 A3 1.92117 0.00000 -0.00003 -0.00001 -0.00004 1.92113 A4 1.92119 0.00000 0.00004 0.00000 0.00004 1.92124 A5 1.92136 0.00000 -0.00004 -0.00004 -0.00008 1.92129 A6 2.13852 0.00000 -0.00004 -0.00001 -0.00005 2.13848 A7 1.59018 0.00000 -0.00002 0.00001 -0.00001 1.59017 A8 1.59019 0.00000 -0.00001 0.00000 -0.00001 1.59018 A9 1.55145 0.00000 0.00001 -0.00002 -0.00001 1.55144 A10 1.92129 0.00000 -0.00004 -0.00001 -0.00005 1.92124 A11 1.92135 0.00000 -0.00005 -0.00002 -0.00007 1.92128 A12 1.92109 0.00000 -0.00001 0.00001 0.00000 1.92109 A13 1.92112 0.00000 -0.00001 0.00001 0.00000 1.92112 A14 2.13833 0.00001 0.00007 0.00003 0.00009 2.13843 D1 -0.00001 0.00000 -0.00009 0.00012 0.00003 0.00002 D2 -1.93738 0.00000 -0.00015 0.00011 -0.00004 -1.93742 D3 1.93757 0.00000 -0.00013 0.00009 -0.00005 1.93752 D4 0.00001 0.00000 0.00009 -0.00012 -0.00003 -0.00002 D5 1.93713 0.00001 0.00018 -0.00007 0.00011 1.93724 D6 -1.93738 0.00000 0.00012 -0.00011 0.00001 -1.93737 D7 0.00001 0.00000 0.00009 -0.00012 -0.00003 -0.00002 D8 -1.93733 0.00000 0.00010 -0.00012 -0.00002 -1.93735 D9 1.93738 0.00000 0.00008 -0.00013 -0.00004 1.93733 D10 -0.00001 0.00000 -0.00009 0.00012 0.00003 0.00002 D11 1.93751 0.00000 -0.00013 0.00010 -0.00002 1.93749 D12 -1.93760 0.00001 -0.00004 0.00015 0.00011 -1.93749 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000200 0.000060 NO RMS Displacement 0.000078 0.000040 NO Predicted change in Energy=-1.839273D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.827086 0.000288 0.000192 2 35 0 -0.000113 0.000202 -1.792102 3 35 0 -0.000116 -0.000264 1.792076 4 13 0 -1.827226 -0.000291 -0.000196 5 17 0 2.866208 1.896363 0.000222 6 17 0 2.867047 -1.895317 -0.000225 7 17 0 -2.866503 -1.896293 -0.000288 8 17 0 -2.867136 1.895358 0.000233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.559487 0.000000 3 Br 2.559202 3.584178 0.000000 4 Al 3.654312 2.559154 2.559408 0.000000 5 Cl 2.162146 3.876036 3.876048 5.062176 0.000000 6 Cl 2.162138 3.876135 3.876105 5.062344 3.791680 7 Cl 5.062291 3.876013 3.876037 2.162156 6.873733 8 Cl 5.062312 3.876068 3.876066 2.162151 5.733344 6 7 8 6 Cl 0.000000 7 Cl 5.733550 0.000000 8 Cl 6.873869 3.791651 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] 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 13 0 1.827185 0.000004 0.000204 2 35 0 -0.000013 0.000203 -1.792090 3 35 0 -0.000016 -0.000262 1.792088 4 13 0 -1.827127 -0.000003 -0.000184 5 17 0 2.866605 1.895916 0.000234 6 17 0 2.866850 -1.895764 -0.000213 7 17 0 -2.866700 -1.895842 -0.000276 8 17 0 -2.866739 1.895809 0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5005520 0.2758011 0.2751752 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 724.2161200433 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.14D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. 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. SCF Done: E(RB3LYP) = -2352.69556156 A.U. after 6 cycles NFock= 6 Conv=0.67D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 13 -0.000003525 0.000003292 -0.000007756 2 35 0.000006640 -0.000000386 0.000002514 3 35 0.000000587 -0.000000252 -0.000000381 4 13 -0.000006500 -0.000001718 0.000004623 5 17 0.000001194 0.000001037 0.000001446 6 17 0.000000384 -0.000002705 0.000001116 7 17 0.000000412 -0.000000309 -0.000000661 8 17 0.000000806 0.000001041 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007756 RMS 0.000003012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005336 RMS 0.000002012 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.30D-09 DEPred=-1.84D-09 R= 2.88D+00 Trust test= 2.88D+00 RLast= 3.74D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00231 0.02549 0.06464 0.06774 0.07801 Eigenvalues --- 0.08236 0.11913 0.13147 0.13226 0.13235 Eigenvalues --- 0.15368 0.15907 0.17218 0.20627 0.21060 Eigenvalues --- 0.21099 0.21543 0.24323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.32537526D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.90860 -1.04551 0.20203 -0.06511 Iteration 1 RMS(Cart)= 0.00009205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83673 -0.00001 -0.00016 -0.00004 -0.00019 4.83654 R2 4.83619 0.00000 0.00003 0.00004 0.00007 4.83626 R3 4.08586 0.00000 0.00001 0.00000 0.00001 4.08587 R4 4.08585 0.00000 0.00003 0.00000 0.00003 4.08588 R5 4.83610 0.00000 0.00012 0.00005 0.00017 4.83627 R6 4.83658 0.00000 -0.00005 -0.00001 -0.00005 4.83653 R7 4.08588 0.00000 0.00003 -0.00002 0.00001 4.08589 R8 4.08587 0.00000 0.00003 -0.00002 0.00001 4.08589 A1 1.55139 0.00000 0.00002 0.00000 0.00001 1.55141 A2 1.92105 0.00000 0.00008 0.00002 0.00010 1.92115 A3 1.92113 0.00000 -0.00003 0.00001 -0.00001 1.92111 A4 1.92124 0.00000 0.00002 -0.00001 0.00001 1.92125 A5 1.92129 0.00000 -0.00006 -0.00002 -0.00008 1.92121 A6 2.13848 0.00000 -0.00002 0.00000 -0.00002 2.13845 A7 1.59017 0.00000 0.00001 0.00001 0.00001 1.59018 A8 1.59018 0.00000 0.00000 0.00000 0.00001 1.59019 A9 1.55144 0.00000 -0.00002 -0.00001 -0.00003 1.55141 A10 1.92124 0.00000 -0.00003 0.00000 -0.00003 1.92120 A11 1.92128 0.00000 -0.00005 -0.00002 -0.00006 1.92122 A12 1.92109 0.00000 0.00000 0.00002 0.00002 1.92112 A13 1.92112 0.00000 0.00000 0.00001 0.00001 1.92113 A14 2.13843 0.00000 0.00006 0.00000 0.00007 2.13849 D1 0.00002 0.00000 0.00004 -0.00007 -0.00003 -0.00001 D2 -1.93742 0.00000 0.00000 -0.00006 -0.00006 -1.93748 D3 1.93752 0.00000 -0.00002 -0.00009 -0.00011 1.93742 D4 -0.00002 0.00000 -0.00004 0.00007 0.00003 0.00001 D5 1.93724 0.00000 0.00005 0.00009 0.00015 1.93738 D6 -1.93737 0.00000 -0.00001 0.00006 0.00005 -1.93732 D7 -0.00002 0.00000 -0.00004 0.00007 0.00003 0.00001 D8 -1.93735 0.00000 -0.00003 0.00006 0.00003 -1.93732 D9 1.93733 0.00000 -0.00005 0.00008 0.00002 1.93736 D10 0.00002 0.00000 0.00004 -0.00007 -0.00003 -0.00001 D11 1.93749 0.00000 0.00000 -0.00008 -0.00008 1.93741 D12 -1.93749 0.00000 0.00010 -0.00005 0.00005 -1.93744 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000264 0.000060 NO RMS Displacement 0.000092 0.000040 NO Predicted change in Energy=-1.702962D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.827061 0.000347 0.000116 2 35 0 -0.000082 0.000258 -1.792091 3 35 0 -0.000125 -0.000203 1.792068 4 13 0 -1.827267 -0.000314 -0.000131 5 17 0 2.866347 1.896338 0.000259 6 17 0 2.866913 -1.895340 -0.000226 7 17 0 -2.866428 -1.896384 -0.000286 8 17 0 -2.867171 1.895345 0.000202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.559386 0.000000 3 Br 2.559239 3.584159 0.000000 4 Al 3.654328 2.559243 2.559380 0.000000 5 Cl 2.162151 3.876087 3.876095 5.062342 0.000000 6 Cl 2.162156 3.876046 3.876050 5.062257 3.791677 7 Cl 5.062254 3.876048 3.876045 2.162159 6.873823 8 Cl 5.062295 3.876064 3.876060 2.162158 5.733519 6 7 8 6 Cl 0.000000 7 Cl 5.733340 0.000000 8 Cl 6.873792 3.791729 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] 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 13 0 1.827156 0.000005 0.000127 2 35 0 0.000014 0.000248 -1.792080 3 35 0 -0.000030 -0.000213 1.792080 4 13 0 -1.827172 0.000007 -0.000120 5 17 0 2.866787 1.895808 0.000270 6 17 0 2.866665 -1.895869 -0.000214 7 17 0 -2.866676 -1.895874 -0.000275 8 17 0 -2.866732 1.895855 0.000214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5005497 0.2758004 0.2751768 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 724.2145003382 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.14D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. 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. SCF Done: E(RB3LYP) = -2352.69556157 A.U. after 6 cycles NFock= 6 Conv=0.80D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 13 0.000002298 -0.000001961 -0.000003961 2 35 0.000001493 0.000000669 0.000000645 3 35 -0.000000931 0.000000695 0.000000079 4 13 -0.000002284 -0.000000706 0.000002832 5 17 -0.000000904 0.000000219 0.000000812 6 17 -0.000000417 0.000000755 0.000000802 7 17 0.000000245 0.000002451 -0.000000592 8 17 0.000000499 -0.000002123 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003961 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002267 RMS 0.000001215 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.12D-09 DEPred=-1.70D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.93D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00233 0.02010 0.05807 0.06510 0.07848 Eigenvalues --- 0.08410 0.11836 0.12937 0.13226 0.13240 Eigenvalues --- 0.14582 0.16510 0.17231 0.20828 0.21062 Eigenvalues --- 0.21100 0.22606 0.24239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.39775408D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.63394 -0.89936 0.12030 0.30081 -0.15570 Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83654 0.00000 -0.00004 -0.00002 -0.00007 4.83647 R2 4.83626 0.00000 0.00004 0.00001 0.00005 4.83631 R3 4.08587 0.00000 0.00000 0.00000 0.00000 4.08587 R4 4.08588 0.00000 0.00001 0.00000 0.00000 4.08588 R5 4.83627 0.00000 0.00006 0.00001 0.00007 4.83634 R6 4.83653 0.00000 0.00001 -0.00003 -0.00002 4.83650 R7 4.08589 0.00000 -0.00001 0.00000 -0.00002 4.08587 R8 4.08589 0.00000 -0.00001 0.00000 -0.00001 4.08587 A1 1.55141 0.00000 0.00000 0.00000 0.00000 1.55141 A2 1.92115 0.00000 0.00002 0.00000 0.00002 1.92117 A3 1.92111 0.00000 0.00001 0.00001 0.00002 1.92113 A4 1.92125 0.00000 -0.00001 -0.00001 -0.00002 1.92122 A5 1.92121 0.00000 -0.00002 0.00000 -0.00002 1.92119 A6 2.13845 0.00000 0.00000 0.00000 0.00000 2.13846 A7 1.59018 0.00000 0.00001 0.00000 0.00001 1.59019 A8 1.59019 0.00000 0.00001 0.00000 0.00001 1.59019 A9 1.55141 0.00000 -0.00002 0.00000 -0.00002 1.55139 A10 1.92120 0.00000 0.00000 0.00000 -0.00001 1.92120 A11 1.92122 0.00000 -0.00001 -0.00001 -0.00002 1.92120 A12 1.92112 0.00000 0.00001 0.00001 0.00002 1.92114 A13 1.92113 0.00000 0.00001 0.00001 0.00001 1.92114 A14 2.13849 0.00000 0.00001 0.00000 0.00000 2.13850 D1 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D2 -1.93748 0.00000 0.00000 0.00003 0.00003 -1.93744 D3 1.93742 0.00000 -0.00003 0.00001 -0.00001 1.93740 D4 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D5 1.93738 0.00000 0.00003 -0.00002 0.00001 1.93739 D6 -1.93732 0.00000 0.00000 -0.00003 -0.00002 -1.93735 D7 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D8 -1.93732 0.00000 0.00000 -0.00003 -0.00003 -1.93735 D9 1.93736 0.00000 0.00001 -0.00001 0.00000 1.93735 D10 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D11 1.93741 0.00000 -0.00001 0.00001 0.00000 1.93741 D12 -1.93744 0.00000 0.00001 0.00002 0.00004 -1.93740 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000077 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-1.902920D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.827070 0.000350 0.000075 2 35 0 -0.000070 0.000242 -1.792084 3 35 0 -0.000121 -0.000217 1.792063 4 13 0 -1.827282 -0.000322 -0.000099 5 17 0 2.866339 1.896351 0.000275 6 17 0 2.866931 -1.895332 -0.000218 7 17 0 -2.866461 -1.896371 -0.000291 8 17 0 -2.867157 1.895346 0.000190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.559350 0.000000 3 Br 2.559267 3.584147 0.000000 4 Al 3.654352 2.559281 2.559367 0.000000 5 Cl 2.162152 3.876090 3.876089 5.062356 0.000000 6 Cl 2.162156 3.876039 3.876044 5.062282 3.791683 7 Cl 5.062290 3.876063 3.876060 2.162151 6.873844 8 Cl 5.062290 3.876062 3.876063 2.162151 5.733496 6 7 8 6 Cl 0.000000 7 Cl 5.733392 0.000000 8 Cl 6.873791 3.791718 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] 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 13 0 1.827163 0.000006 0.000086 2 35 0 0.000024 0.000235 -1.792073 3 35 0 -0.000028 -0.000224 1.792074 4 13 0 -1.827189 0.000008 -0.000088 5 17 0 2.866782 1.895815 0.000286 6 17 0 2.866675 -1.895868 -0.000207 7 17 0 -2.866717 -1.895849 -0.000280 8 17 0 -2.866714 1.895868 0.000201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5005518 0.2757993 0.2751761 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 724.2140736937 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.14D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. 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. SCF Done: E(RB3LYP) = -2352.69556157 A.U. after 6 cycles NFock= 6 Conv=0.27D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 13 0.000001795 -0.000002111 -0.000001900 2 35 0.000000102 0.000000625 -0.000000038 3 35 -0.000001458 0.000000623 -0.000000133 4 13 0.000001441 -0.000000173 0.000002130 5 17 -0.000000786 0.000000091 0.000000352 6 17 -0.000000227 0.000000888 0.000000418 7 17 -0.000000474 0.000000646 -0.000000427 8 17 -0.000000393 -0.000000589 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001448 RMS 0.000000732 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.22D-10 DEPred=-1.90D-10 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.47D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00234 0.01458 0.05583 0.06538 0.07767 Eigenvalues --- 0.08408 0.10173 0.12318 0.13226 0.13237 Eigenvalues --- 0.13519 0.16238 0.17230 0.20633 0.21052 Eigenvalues --- 0.21097 0.21688 0.23786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.43274117D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.96618 -1.09164 0.11573 0.02048 -0.01074 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83647 0.00000 -0.00004 -0.00001 -0.00005 4.83642 R2 4.83631 0.00000 0.00004 0.00002 0.00006 4.83637 R3 4.08587 0.00000 0.00000 0.00000 0.00000 4.08587 R4 4.08588 0.00000 0.00000 0.00000 -0.00001 4.08588 R5 4.83634 0.00000 0.00005 0.00001 0.00005 4.83639 R6 4.83650 0.00000 -0.00002 -0.00003 -0.00005 4.83645 R7 4.08587 0.00000 -0.00002 0.00001 -0.00001 4.08586 R8 4.08587 0.00000 -0.00001 0.00001 -0.00001 4.08587 A1 1.55141 0.00000 0.00000 0.00000 -0.00001 1.55140 A2 1.92117 0.00000 0.00001 0.00000 0.00001 1.92118 A3 1.92113 0.00000 0.00002 0.00001 0.00003 1.92116 A4 1.92122 0.00000 -0.00002 -0.00001 -0.00003 1.92120 A5 1.92119 0.00000 -0.00001 0.00000 -0.00001 1.92118 A6 2.13846 0.00000 0.00001 0.00000 0.00001 2.13846 A7 1.59019 0.00000 0.00001 0.00000 0.00001 1.59020 A8 1.59019 0.00000 0.00001 0.00000 0.00000 1.59020 A9 1.55139 0.00000 -0.00001 0.00000 0.00000 1.55139 A10 1.92120 0.00000 -0.00001 0.00000 -0.00001 1.92119 A11 1.92120 0.00000 -0.00001 0.00000 -0.00002 1.92118 A12 1.92114 0.00000 0.00002 0.00001 0.00003 1.92117 A13 1.92114 0.00000 0.00001 0.00001 0.00002 1.92116 A14 2.13850 0.00000 -0.00001 -0.00001 -0.00001 2.13849 D1 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 D2 -1.93744 0.00000 0.00004 -0.00001 0.00003 -1.93741 D3 1.93740 0.00000 0.00000 -0.00002 -0.00002 1.93739 D4 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 D5 1.93739 0.00000 0.00000 0.00001 0.00001 1.93740 D6 -1.93735 0.00000 -0.00003 0.00001 -0.00002 -1.93737 D7 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 D8 -1.93735 0.00000 -0.00003 0.00001 -0.00002 -1.93738 D9 1.93735 0.00000 0.00000 0.00002 0.00002 1.93737 D10 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 D11 1.93741 0.00000 0.00001 -0.00002 -0.00001 1.93740 D12 -1.93740 0.00000 0.00003 -0.00001 0.00002 -1.93739 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000071 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-1.836835D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.827080 0.000342 0.000038 2 35 0 -0.000063 0.000241 -1.792081 3 35 0 -0.000122 -0.000218 1.792059 4 13 0 -1.827285 -0.000324 -0.000065 5 17 0 2.866326 1.896355 0.000288 6 17 0 2.866949 -1.895332 -0.000208 7 17 0 -2.866483 -1.896358 -0.000299 8 17 0 -2.867157 1.895341 0.000179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.559324 0.000000 3 Br 2.559299 3.584140 0.000000 4 Al 3.654365 2.559309 2.559342 0.000000 5 Cl 2.162151 3.876083 3.876076 5.062349 0.000000 6 Cl 2.162153 3.876049 3.876051 5.062300 3.791687 7 Cl 5.062313 3.876072 3.876070 2.162146 6.873847 8 Cl 5.062300 3.876058 3.876063 2.162147 5.733483 6 7 8 6 Cl 0.000000 7 Cl 5.733432 0.000000 8 Cl 6.873803 3.791698 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] 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 13 0 1.827174 0.000001 0.000049 2 35 0 0.000031 0.000234 -1.792070 3 35 0 -0.000029 -0.000225 1.792070 4 13 0 -1.827191 0.000003 -0.000054 5 17 0 2.866767 1.895823 0.000299 6 17 0 2.866695 -1.895864 -0.000197 7 17 0 -2.866737 -1.895839 -0.000288 8 17 0 -2.866716 1.895859 0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5005539 0.2757986 0.2751754 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 724.2140240931 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.14D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. 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. SCF Done: E(RB3LYP) = -2352.69556157 A.U. after 5 cycles NFock= 5 Conv=0.70D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 13 0.000000391 -0.000001178 -0.000000281 2 35 -0.000000303 0.000000232 -0.000000343 3 35 -0.000001036 0.000000217 -0.000000148 4 13 0.000002793 0.000000345 0.000001028 5 17 -0.000000299 0.000000191 -0.000000017 6 17 0.000000048 0.000000341 0.000000077 7 17 -0.000000749 -0.000000830 -0.000000179 8 17 -0.000000845 0.000000683 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002793 RMS 0.000000784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001088 RMS 0.000000468 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.44D-10 DEPred=-1.84D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.34D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00234 0.01258 0.04754 0.06522 0.06770 Eigenvalues --- 0.07938 0.10139 0.12581 0.13209 0.13226 Eigenvalues --- 0.13418 0.15750 0.17221 0.20545 0.21053 Eigenvalues --- 0.21098 0.22465 0.25407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.33384241D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.17625 -1.95564 0.70763 0.16153 -0.08977 Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83642 0.00000 -0.00001 0.00000 -0.00001 4.83641 R2 4.83637 0.00000 0.00003 0.00000 0.00003 4.83640 R3 4.08587 0.00000 0.00000 0.00000 0.00000 4.08587 R4 4.08588 0.00000 -0.00001 0.00000 0.00000 4.08587 R5 4.83639 0.00000 0.00001 0.00000 0.00001 4.83640 R6 4.83645 0.00000 -0.00004 0.00000 -0.00004 4.83641 R7 4.08586 0.00000 0.00000 0.00000 0.00001 4.08587 R8 4.08587 0.00000 0.00000 0.00000 0.00001 4.08587 A1 1.55140 0.00000 0.00000 0.00000 0.00000 1.55140 A2 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A3 1.92116 0.00000 0.00001 0.00000 0.00002 1.92117 A4 1.92120 0.00000 -0.00001 0.00000 -0.00002 1.92118 A5 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A6 2.13846 0.00000 0.00000 0.00000 0.00000 2.13847 A7 1.59020 0.00000 0.00000 0.00000 0.00000 1.59020 A8 1.59020 0.00000 0.00000 0.00000 0.00000 1.59020 A9 1.55139 0.00000 0.00001 0.00000 0.00001 1.55140 A10 1.92119 0.00000 -0.00001 0.00000 -0.00001 1.92118 A11 1.92118 0.00000 -0.00001 0.00000 0.00000 1.92117 A12 1.92117 0.00000 0.00001 0.00000 0.00001 1.92118 A13 1.92116 0.00000 0.00001 0.00000 0.00001 1.92117 A14 2.13849 0.00000 -0.00001 0.00000 -0.00001 2.13847 D1 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D2 -1.93741 0.00000 0.00001 0.00001 0.00002 -1.93739 D3 1.93739 0.00000 0.00000 0.00001 0.00001 1.93739 D4 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D5 1.93740 0.00000 0.00000 -0.00001 -0.00001 1.93739 D6 -1.93737 0.00000 -0.00001 -0.00001 -0.00002 -1.93739 D7 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D8 -1.93738 0.00000 -0.00001 -0.00001 -0.00002 -1.93739 D9 1.93737 0.00000 0.00002 -0.00001 0.00001 1.93738 D10 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D11 1.93740 0.00000 -0.00001 0.00001 0.00000 1.93740 D12 -1.93739 0.00000 0.00000 0.00001 0.00000 -1.93738 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000048 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-2.423076D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5593 -DE/DX = 0.0 ! ! R2 R(1,3) 2.5593 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1622 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1622 -DE/DX = 0.0 ! ! R5 R(2,4) 2.5593 -DE/DX = 0.0 ! ! R6 R(3,4) 2.5593 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1621 -DE/DX = 0.0 ! ! R8 R(4,8) 2.1621 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.8886 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0758 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.0742 -DE/DX = 0.0 ! ! A4 A(3,1,5) 110.0764 -DE/DX = 0.0 ! ! A5 A(3,1,6) 110.0752 -DE/DX = 0.0 ! ! A6 A(5,1,6) 122.525 -DE/DX = 0.0 ! ! A7 A(1,2,4) 91.1118 -DE/DX = 0.0 ! ! A8 A(1,3,4) 91.1116 -DE/DX = 0.0 ! ! A9 A(2,4,3) 88.888 -DE/DX = 0.0 ! ! A10 A(2,4,7) 110.076 -DE/DX = 0.0 ! ! A11 A(2,4,8) 110.0754 -DE/DX = 0.0 ! ! A12 A(3,4,7) 110.0747 -DE/DX = 0.0 ! ! A13 A(3,4,8) 110.0744 -DE/DX = 0.0 ! ! A14 A(7,4,8) 122.5262 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -111.0056 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 111.004 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) 111.005 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -111.0031 -DE/DX = 0.0 ! ! D7 D(1,2,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(1,2,4,7) -111.0034 -DE/DX = 0.0 ! ! D9 D(1,2,4,8) 111.0032 -DE/DX = 0.0 ! ! D10 D(1,3,4,2) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,3,4,7) 111.0047 -DE/DX = 0.0 ! ! D12 D(1,3,4,8) -111.0041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.827080 0.000342 0.000038 2 35 0 -0.000063 0.000241 -1.792081 3 35 0 -0.000122 -0.000218 1.792059 4 13 0 -1.827285 -0.000324 -0.000065 5 17 0 2.866326 1.896355 0.000288 6 17 0 2.866949 -1.895332 -0.000208 7 17 0 -2.866483 -1.896358 -0.000299 8 17 0 -2.867157 1.895341 0.000179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.559324 0.000000 3 Br 2.559299 3.584140 0.000000 4 Al 3.654365 2.559309 2.559342 0.000000 5 Cl 2.162151 3.876083 3.876076 5.062349 0.000000 6 Cl 2.162153 3.876049 3.876051 5.062300 3.791687 7 Cl 5.062313 3.876072 3.876070 2.162146 6.873847 8 Cl 5.062300 3.876058 3.876063 2.162147 5.733483 6 7 8 6 Cl 0.000000 7 Cl 5.733432 0.000000 8 Cl 6.873803 3.791698 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] 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 13 0 1.827174 0.000001 0.000049 2 35 0 0.000031 0.000234 -1.792070 3 35 0 -0.000029 -0.000225 1.792070 4 13 0 -1.827191 0.000003 -0.000054 5 17 0 2.866767 1.895823 0.000299 6 17 0 2.866695 -1.895864 -0.000197 7 17 0 -2.866737 -1.895839 -0.000288 8 17 0 -2.866716 1.895859 0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5005539 0.2757986 0.2751754 ********************************************************************** 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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59264-101.59264-101.59264-101.59264 -56.18756 Alpha occ. eigenvalues -- -56.18756 -9.49120 -9.49120 -9.49119 -9.49119 Alpha occ. eigenvalues -- -7.25149 -7.25149 -7.25148 -7.25148 -7.24424 Alpha occ. eigenvalues -- -7.24424 -7.24423 -7.24423 -7.24407 -7.24406 Alpha occ. eigenvalues -- -7.24406 -7.24406 -4.29089 -4.29083 -2.84258 Alpha occ. eigenvalues -- -2.84255 -2.84252 -2.84249 -2.84159 -2.84158 Alpha occ. eigenvalues -- -0.88989 -0.86995 -0.85863 -0.85473 -0.84850 Alpha occ. eigenvalues -- -0.84839 -0.50916 -0.49682 -0.43688 -0.43166 Alpha occ. eigenvalues -- -0.42279 -0.41228 -0.41063 -0.38703 -0.37556 Alpha occ. eigenvalues -- -0.37376 -0.36283 -0.36163 -0.35987 -0.35535 Alpha occ. eigenvalues -- -0.35411 -0.35085 -0.34832 -0.34600 Alpha virt. eigenvalues -- -0.12329 -0.11316 -0.06895 -0.02123 -0.00971 Alpha virt. eigenvalues -- -0.00646 0.01395 0.02793 0.03261 0.04621 Alpha virt. eigenvalues -- 0.04923 0.04961 0.05930 0.06776 0.14539 Alpha virt. eigenvalues -- 0.27173 0.28943 0.31312 0.31712 0.32673 Alpha virt. eigenvalues -- 0.36972 0.38887 0.42795 0.43090 0.43208 Alpha virt. eigenvalues -- 0.46498 0.47893 0.47912 0.62683 0.62936 Alpha virt. eigenvalues -- 0.63387 0.65248 0.66941 0.67138 0.69678 Alpha virt. eigenvalues -- 0.71739 0.71857 0.74075 0.76495 0.82144 Alpha virt. eigenvalues -- 0.82890 0.86941 0.86993 0.92641 4.55796 Alpha virt. eigenvalues -- 4.57305 4.59784 4.61633 4.62749 4.63659 Alpha virt. eigenvalues -- 4.63671 4.67328 5.76855 5.92113 5.94025 Alpha virt. eigenvalues -- 5.94790 5.95730 5.96536 5.98516 5.99649 Alpha virt. eigenvalues -- 6.00065 6.00305 6.00703 6.02104 6.08314 Alpha virt. eigenvalues -- 8.31276 8.75137 8.78789 8.80638 9.01042 Alpha virt. eigenvalues -- 121.99328 122.10917 218.33373 218.35834 218.36975 Alpha virt. eigenvalues -- 218.39152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.419703 0.137844 0.137848 -0.074426 0.265278 0.265276 2 Br 0.137844 7.021297 -0.066424 0.137848 -0.014107 -0.014109 3 Br 0.137848 -0.066424 7.021296 0.137846 -0.014108 -0.014109 4 Al -0.074426 0.137848 0.137846 11.419702 -0.001078 -0.001078 5 Cl 0.265278 -0.014107 -0.014108 -0.001078 17.117547 -0.015286 6 Cl 0.265276 -0.014109 -0.014109 -0.001078 -0.015286 17.117553 7 Cl -0.001078 -0.014108 -0.014108 0.265277 0.000000 0.000005 8 Cl -0.001078 -0.014109 -0.014108 0.265276 0.000005 0.000000 7 8 1 Al -0.001078 -0.001078 2 Br -0.014108 -0.014109 3 Br -0.014108 -0.014108 4 Al 0.265277 0.265276 5 Cl 0.000000 0.000005 6 Cl 0.000005 0.000000 7 Cl 17.117546 -0.015285 8 Cl -0.015285 17.117549 Mulliken charges: 1 1 Al 0.850633 2 Br -0.174132 3 Br -0.174133 4 Al 0.850634 5 Cl -0.338251 6 Cl -0.338253 7 Cl -0.338249 8 Cl -0.338249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.850633 2 Br -0.174132 3 Br -0.174133 4 Al 0.850634 5 Cl -0.338251 6 Cl -0.338253 7 Cl -0.338249 8 Cl -0.338249 Electronic spatial extent (au): = 3600.5900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.7144 YY= -122.6964 ZZ= -107.4826 XY= 0.0001 XZ= 0.0000 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4166 YY= -5.3986 ZZ= 9.8152 XY= 0.0001 XZ= 0.0000 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0021 YYY= 0.0006 ZZZ= -0.0001 XYY= -0.0003 XXY= -0.0001 XXZ= -0.0001 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3373.8158 YYYY= -1292.2368 ZZZZ= -727.9560 XXXY= -0.0012 XXXZ= -0.0272 YYYX= 0.0020 YYYZ= -0.0378 ZZZX= -0.0224 ZZZY= -0.0349 XXYY= -854.4205 XXZZ= -625.4091 YYZZ= -333.0242 XXYZ= -0.0295 YYXZ= -0.0102 ZZXY= 0.0001 N-N= 7.242140240931D+02 E-N=-7.029544127042D+03 KE= 2.328066302301D+03 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\SDD\Al2Br2Cl4\SCAN-USER-1\24-Jan-2014 \0\\# opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 \\Title Card Required\\0,1\Al,1.8270803889,0.0003424846,0.0000378485\B r,-0.0000627525,0.0002408016,-1.7920806582\Br,-0.0001220682,-0.0002184 371,1.792059088\Al,-1.8272845541,-0.0003243917,-0.0000645568\Cl,2.8663 262344,1.896355077,0.0002876588\Cl,2.8669493228,-1.8953315053,-0.00020 82735\Cl,-2.8664829564,-1.896357556,-0.0002992679\Cl,-2.8671566148,1.8 95340527,0.000179161\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.6955 616\RMSD=7.035e-10\RMSF=7.835e-07\Dipole=-0.0000811,0.0000223,-0.00001 54\Quadrupole=-3.2836273,-4.0137563,7.2973836,0.0002357,0.0000268,-0.0 014542\PG=C01 [X(Al2Br2Cl4)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 4 minutes 41.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 16:41:12 2014.