Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73116/Gau-28235.inp -scrdir=/home/scan-user-1/run/73116/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3920236.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 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=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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; ---------------------------------------- Al2Br2Cl4 Isomer 3 3-21G Optimisation TF ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Br -1.14012 2.23836 1.56378 Br 1.96243 -0.86391 -1.55531 Al 1.18311 -0.08475 0.00471 Al -0.36018 1.45844 0.00444 Cl -0.36014 -0.08475 0.00471 Cl 1.18305 1.45844 0.00471 Cl 2.09701 -0.999 1.83407 Cl -1.27366 2.37158 -1.82568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.91 estimate D2E/DX2 ! ! R2 R(2,3) 1.91 estimate D2E/DX2 ! ! R3 R(3,5) 1.5432 estimate D2E/DX2 ! ! R4 R(3,6) 1.5432 estimate D2E/DX2 ! ! R5 R(3,7) 2.24 estimate D2E/DX2 ! ! R6 R(4,5) 1.5432 estimate D2E/DX2 ! ! R7 R(4,6) 1.5432 estimate D2E/DX2 ! ! R8 R(4,8) 2.24 estimate D2E/DX2 ! ! A1 A(2,3,5) 114.0807 estimate D2E/DX2 ! ! A2 A(2,3,6) 114.0763 estimate D2E/DX2 ! ! A3 A(2,3,7) 109.5156 estimate D2E/DX2 ! ! A4 A(5,3,6) 89.9977 estimate D2E/DX2 ! ! A5 A(5,3,7) 114.0787 estimate D2E/DX2 ! ! A6 A(6,3,7) 114.0896 estimate D2E/DX2 ! ! A7 A(1,4,5) 114.0921 estimate D2E/DX2 ! ! A8 A(1,4,6) 114.0918 estimate D2E/DX2 ! ! A9 A(1,4,8) 109.5139 estimate D2E/DX2 ! ! A10 A(5,4,6) 89.9985 estimate D2E/DX2 ! ! A11 A(5,4,8) 114.067 estimate D2E/DX2 ! ! A12 A(6,4,8) 114.0758 estimate D2E/DX2 ! ! A13 A(3,5,4) 90.0016 estimate D2E/DX2 ! ! A14 A(3,6,4) 90.0022 estimate D2E/DX2 ! ! D1 D(2,3,5,4) -116.53 estimate D2E/DX2 ! ! D2 D(6,3,5,4) 0.01 estimate D2E/DX2 ! ! D3 D(7,3,5,4) 116.5645 estimate D2E/DX2 ! ! D4 D(2,3,6,4) 116.5339 estimate D2E/DX2 ! ! D5 D(5,3,6,4) -0.01 estimate D2E/DX2 ! ! D6 D(7,3,6,4) -116.5547 estimate D2E/DX2 ! ! D7 D(1,4,5,3) -116.5703 estimate D2E/DX2 ! ! D8 D(6,4,5,3) -0.01 estimate D2E/DX2 ! ! D9 D(8,4,5,3) 116.5268 estimate D2E/DX2 ! ! D10 D(1,4,6,3) 116.5706 estimate D2E/DX2 ! ! D11 D(5,4,6,3) 0.01 estimate D2E/DX2 ! ! D12 D(8,4,6,3) -116.5189 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 35 0 -1.140116 2.238364 1.563779 2 35 0 1.962431 -0.863905 -1.555307 3 13 0 1.183108 -0.084746 0.004714 4 13 0 -0.360182 1.458441 0.004444 5 17 0 -0.360139 -0.084746 0.004714 6 17 0 1.183047 1.458444 0.004714 7 17 0 2.097008 -0.998998 1.834067 8 17 0 -1.273661 2.371577 -1.825675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 5.383175 0.000000 3 Al 3.636604 1.910000 0.000000 4 Al 1.910000 3.636021 2.182469 0.000000 5 Cl 2.904459 2.904322 1.543247 1.543187 0.000000 6 Cl 2.904487 2.904206 1.543190 1.543229 2.182397 7 Cl 4.586125 3.394733 2.240000 3.927379 3.196867 8 Cl 3.394699 4.584074 3.926775 2.240000 3.196619 6 7 8 6 Cl 0.000000 7 Cl 3.197011 0.000000 8 Cl 3.196804 6.009650 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 35 0 -2.549506 -0.863664 0.000091 2 35 0 2.548843 0.864166 0.000074 3 13 0 1.045272 -0.313702 0.000031 4 13 0 -1.045201 0.313267 0.000028 5 17 0 -0.000050 -0.000360 -1.091175 6 17 0 0.000029 -0.000329 1.091223 7 17 0 1.758216 -2.437216 -0.000216 8 17 0 -1.756884 2.437204 -0.000217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8143343 0.3648570 0.2747827 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2056.4096995049 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7436.55457092 A.U. after 14 cycles Convg = 0.6114D-08 -V/T = 1.9975 ********************************************************************** 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) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.56818-479.56814-100.89403-100.89344-100.81494 Alpha occ. eigenvalues -- -100.81481 -62.12720 -62.12716 -55.80432 -55.80417 Alpha occ. eigenvalues -- -55.72897 -55.72891 -55.72738 -55.72730 -55.72711 Alpha occ. eigenvalues -- -55.72705 -9.54320 -9.54120 -9.38114 -9.38066 Alpha occ. eigenvalues -- -8.65123 -8.65120 -7.30312 -7.30243 -7.30025 Alpha occ. eigenvalues -- -7.30008 -7.29085 -7.29019 -7.14989 -7.14988 Alpha occ. eigenvalues -- -7.14365 -7.14355 -7.14353 -7.14349 -6.44219 Alpha occ. eigenvalues -- -6.44217 -6.43216 -6.43214 -6.43198 -6.43196 Alpha occ. eigenvalues -- -4.36335 -4.36245 -2.92066 -2.90897 -2.90820 Alpha occ. eigenvalues -- -2.90658 -2.89021 -2.88970 -2.53724 -2.53692 Alpha occ. eigenvalues -- -2.53182 -2.53177 -2.53143 -2.53131 -2.52363 Alpha occ. eigenvalues -- -2.52361 -2.52358 -2.52357 -1.28523 -1.07493 Alpha occ. eigenvalues -- -0.88209 -0.85570 -0.82014 -0.81293 -0.69182 Alpha occ. eigenvalues -- -0.66025 -0.64195 -0.63688 -0.53649 -0.47038 Alpha occ. eigenvalues -- -0.44808 -0.41880 -0.40742 -0.36831 -0.36504 Alpha occ. eigenvalues -- -0.36264 -0.34757 -0.34592 -0.32851 -0.32415 Alpha occ. eigenvalues -- -0.31939 -0.31633 Alpha virt. eigenvalues -- -0.01126 0.02525 0.03616 0.04140 0.06477 Alpha virt. eigenvalues -- 0.07309 0.08511 0.10776 0.12773 0.15129 Alpha virt. eigenvalues -- 0.16386 0.17253 0.18855 0.24232 0.25356 Alpha virt. eigenvalues -- 0.38156 0.40835 0.44338 0.51772 0.52725 Alpha virt. eigenvalues -- 0.55626 0.56405 0.56437 0.59382 0.60882 Alpha virt. eigenvalues -- 0.62987 0.66193 0.66666 0.68721 0.71079 Alpha virt. eigenvalues -- 0.73725 0.74663 0.75240 0.77883 0.79788 Alpha virt. eigenvalues -- 0.82645 0.87059 0.90114 0.93162 1.04137 Alpha virt. eigenvalues -- 24.99710 25.68334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.823430 -0.000480 -0.037204 0.492812 -0.136036 -0.136031 2 Br -0.000480 34.823633 0.492717 -0.037223 -0.136042 -0.136079 3 Al -0.037204 0.492717 14.319541 -1.519991 -0.193682 -0.193698 4 Al 0.492812 -0.037223 -1.519991 14.319698 -0.193758 -0.193806 5 Cl -0.136036 -0.136042 -0.193682 -0.193758 17.879440 -0.562362 6 Cl -0.136031 -0.136079 -0.193698 -0.193806 -0.562362 17.879510 7 Cl 0.000624 -0.058311 0.390413 -0.060606 -0.062765 -0.062741 8 Cl -0.058317 0.000626 -0.060661 0.390465 -0.062786 -0.062757 7 8 1 Br 0.000624 -0.058317 2 Br -0.058311 0.000626 3 Al 0.390413 -0.060661 4 Al -0.060606 0.390465 5 Cl -0.062765 -0.062786 6 Cl -0.062741 -0.062757 7 Cl 17.175052 -0.000031 8 Cl -0.000031 17.175115 Mulliken atomic charges: 1 1 Br 0.051201 2 Br 0.051159 3 Al -0.197436 4 Al -0.197591 5 Cl 0.467992 6 Cl 0.467963 7 Cl -0.321635 8 Cl -0.321653 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.051201 2 Br 0.051159 3 Al -0.197436 4 Al -0.197591 5 Cl 0.467992 6 Cl 0.467963 7 Cl -0.321635 8 Cl -0.321653 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3431.3595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= -0.0025 Z= 0.0008 Tot= 0.0033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.3875 YY= -128.6368 ZZ= -108.7698 XY= 10.6213 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7895 YY= -8.0388 ZZ= 11.8283 XY= 10.6213 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0407 YYY= 0.0090 ZZZ= 0.0051 XYY= -0.0158 XXY= 0.0150 XXZ= 0.0032 XZZ= -0.0067 YZZ= 0.0037 YYZ= 0.0049 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2269.3867 YYYY= -1357.3728 ZZZZ= -303.9151 XXXY= 172.1006 XXXZ= 0.0012 YYYX= 202.6883 YYYZ= -0.0003 ZZZX= -0.0005 ZZZY= -0.0003 XXYY= -626.7838 XXZZ= -412.7950 YYZZ= -262.6436 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= 42.5002 N-N= 2.056409699505D+03 E-N=-2.189444122090D+04 KE= 7.455182232470D+03 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 35 -0.112871691 0.112873568 0.199447412 2 35 0.112825529 -0.112810812 -0.199565418 3 13 0.702727678 -0.702886988 0.163167966 4 13 -0.702715433 0.702804928 -0.163366997 5 17 -0.895120518 -0.895321453 0.000154859 6 17 0.895157679 0.895321271 0.000165649 7 17 -0.007081473 0.007088901 -0.003074207 8 17 0.007078229 -0.007069415 0.003070736 ------------------------------------------------------------------- Cartesian Forces: Max 0.895321453 RMS 0.472821438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.851963701 RMS 0.299495545 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.10119 0.15436 0.17088 0.17088 0.18384 Eigenvalues --- 0.18384 0.18385 0.18386 0.19050 0.19422 Eigenvalues --- 0.19938 0.25000 0.30459 0.30459 2.21018 Eigenvalues --- 2.34769 2.84057 2.84151 RFO step: Lambda=-8.99181347D-01 EMin= 1.01187045D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.05301342 RMS(Int)= 0.00042284 Iteration 2 RMS(Cart)= 0.00050310 RMS(Int)= 0.00006010 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 0.25502 0.00000 0.11454 0.11454 3.72392 R2 3.60938 0.25507 0.00000 0.11456 0.11456 3.72393 R3 2.91631 0.85180 0.00000 0.12315 0.12315 3.03946 R4 2.91621 0.85196 0.00000 0.12314 0.12314 3.03934 R5 4.23299 -0.00831 0.00000 -0.00420 -0.00420 4.22879 R6 2.91620 0.85196 0.00000 0.12314 0.12314 3.03934 R7 2.91628 0.85183 0.00000 0.12314 0.12314 3.03942 R8 4.23299 -0.00829 0.00000 -0.00419 -0.00419 4.22880 A1 1.99108 0.00119 0.00000 0.00120 0.00107 1.99215 A2 1.99101 0.00120 0.00000 0.00120 0.00107 1.99208 A3 1.91141 -0.00510 0.00000 -0.00305 -0.00310 1.90831 A4 1.57076 0.05347 0.00000 0.02541 0.02540 1.59615 A5 1.99105 -0.02185 0.00000 -0.01062 -0.01057 1.98048 A6 1.99124 -0.02186 0.00000 -0.01063 -0.01057 1.98066 A7 1.99128 0.00116 0.00000 0.00118 0.00105 1.99234 A8 1.99128 0.00115 0.00000 0.00118 0.00105 1.99233 A9 1.91138 -0.00508 0.00000 -0.00304 -0.00309 1.90829 A10 1.57077 0.05345 0.00000 0.02542 0.02540 1.59617 A11 1.99084 -0.02183 0.00000 -0.01061 -0.01056 1.98029 A12 1.99100 -0.02184 0.00000 -0.01062 -0.01056 1.98043 A13 1.57082 -0.05345 0.00000 -0.02542 -0.02540 1.54543 A14 1.57083 -0.05347 0.00000 -0.02542 -0.02540 1.54544 D1 -2.03383 -0.02831 0.00000 -0.01431 -0.01438 -2.04821 D2 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D3 2.03443 -0.00261 0.00000 -0.00156 -0.00162 2.03281 D4 2.03390 0.02829 0.00000 0.01430 0.01437 2.04827 D5 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00018 D6 -2.03426 0.00259 0.00000 0.00155 0.00161 -2.03265 D7 -2.03454 -0.02827 0.00000 -0.01429 -0.01436 -2.04889 D8 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00018 D9 2.03378 -0.00260 0.00000 -0.00155 -0.00162 2.03216 D10 2.03454 0.02828 0.00000 0.01429 0.01436 2.04890 D11 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D12 -2.03364 0.00258 0.00000 0.00154 0.00161 -2.03203 Item Value Threshold Converged? Maximum Force 0.851964 0.000450 NO RMS Force 0.299496 0.000300 NO Maximum Displacement 0.107422 0.001800 NO RMS Displacement 0.052862 0.001200 NO Predicted change in Energy=-3.955575D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.196957 2.295199 1.605908 2 35 0 2.019277 -0.920751 -1.597456 3 13 0 1.205413 -0.107050 0.002189 4 13 0 -0.382489 1.480740 0.006968 5 17 0 -0.402869 -0.127476 0.004719 6 17 0 1.225773 1.501170 0.004722 7 17 0 2.111231 -1.013209 1.836862 8 17 0 -1.287881 2.385808 -1.828460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 5.563096 0.000000 3 Al 3.756873 1.970621 0.000000 4 Al 1.970611 3.756304 2.245559 0.000000 5 Cl 3.010604 3.010488 1.608414 1.608348 0.000000 6 Cl 3.010631 3.010370 1.608351 1.608394 2.303251 7 Cl 4.684337 3.436793 2.237779 3.973279 3.234497 8 Cl 3.436765 4.682306 3.972673 2.237784 3.234253 6 7 8 6 Cl 0.000000 7 Cl 3.234637 0.000000 8 Cl 3.234439 6.044987 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 35 0 -2.652984 -0.836628 0.000090 2 35 0 2.652342 0.837155 0.000072 3 13 0 1.070695 -0.338320 0.000031 4 13 0 -1.070633 0.337882 0.000023 5 17 0 -0.000061 -0.000366 -1.151604 6 17 0 0.000021 -0.000338 1.151647 7 17 0 1.735467 -2.475078 -0.000209 8 17 0 -1.734153 2.475034 -0.000208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7936383 0.3422016 0.2621090 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2000.0093950575 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7436.98255331 A.U. after 13 cycles Convg = 0.6042D-08 -V/T = 1.9979 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 35 -0.083289344 0.083291331 0.147536363 2 35 0.083251707 -0.083241462 -0.147612177 3 13 0.555422523 -0.555561923 0.120803013 4 13 -0.555417976 0.555496063 -0.120978164 5 17 -0.692698671 -0.692871222 0.000120876 6 17 0.692734472 0.692869500 0.000131855 7 17 -0.006701972 0.006708812 -0.003247359 8 17 0.006699260 -0.006691099 0.003245593 ------------------------------------------------------------------- Cartesian Forces: Max 0.692871222 RMS 0.368260554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.662837665 RMS 0.232232435 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.28D-01 DEPred=-3.96D-01 R= 1.08D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0408D-01 Trust test= 1.08D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08744813 RMS(Int)= 0.01711793 Iteration 2 RMS(Cart)= 0.01800501 RMS(Int)= 0.00035906 Iteration 3 RMS(Cart)= 0.00002114 RMS(Int)= 0.00035869 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72392 0.18857 0.22908 0.00000 0.22908 3.95299 R2 3.72393 0.18859 0.22912 0.00000 0.22912 3.95305 R3 3.03946 0.66269 0.24630 0.00000 0.24630 3.28576 R4 3.03934 0.66284 0.24627 0.00000 0.24627 3.28562 R5 4.22879 -0.00810 -0.00839 0.00000 -0.00839 4.22040 R6 3.03934 0.66284 0.24627 0.00000 0.24627 3.28561 R7 3.03942 0.66272 0.24629 0.00000 0.24629 3.28571 R8 4.22880 -0.00809 -0.00838 0.00000 -0.00838 4.22042 A1 1.99215 0.00223 0.00214 0.00000 0.00134 1.99350 A2 1.99208 0.00224 0.00215 0.00000 0.00135 1.99344 A3 1.90831 -0.00154 -0.00620 0.00000 -0.00646 1.90185 A4 1.59615 0.02822 0.05079 0.00000 0.05067 1.64682 A5 1.98048 -0.01411 -0.02114 0.00000 -0.02080 1.95968 A6 1.98066 -0.01412 -0.02115 0.00000 -0.02081 1.95986 A7 1.99234 0.00221 0.00211 0.00000 0.00132 1.99365 A8 1.99233 0.00221 0.00210 0.00000 0.00131 1.99363 A9 1.90829 -0.00153 -0.00618 0.00000 -0.00644 1.90185 A10 1.59617 0.02820 0.05080 0.00000 0.05068 1.64684 A11 1.98029 -0.01408 -0.02111 0.00000 -0.02078 1.95951 A12 1.98043 -0.01410 -0.02113 0.00000 -0.02079 1.95964 A13 1.54543 -0.02820 -0.05079 0.00000 -0.05067 1.49475 A14 1.54544 -0.02821 -0.05079 0.00000 -0.05067 1.49476 D1 -2.04821 -0.01771 -0.02875 0.00000 -0.02914 -2.07735 D2 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D3 2.03281 -0.00517 -0.00325 0.00000 -0.00364 2.02917 D4 2.04827 0.01770 0.02874 0.00000 0.02912 2.07739 D5 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D6 -2.03265 0.00516 0.00323 0.00000 0.00362 -2.02902 D7 -2.04889 -0.01768 -0.02872 0.00000 -0.02910 -2.07800 D8 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D9 2.03216 -0.00517 -0.00323 0.00000 -0.00363 2.02853 D10 2.04890 0.01768 0.02873 0.00000 0.02911 2.07801 D11 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D12 -2.03203 0.00515 0.00322 0.00000 0.00361 -2.02842 Item Value Threshold Converged? Maximum Force 0.662838 0.000450 NO RMS Force 0.232232 0.000300 NO Maximum Displacement 0.211872 0.001800 NO RMS Displacement 0.104791 0.001200 NO Predicted change in Energy=-5.247565D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.309063 2.407292 1.689178 2 35 0 2.131393 -1.032869 -1.680766 3 13 0 1.247150 -0.148785 -0.003743 4 13 0 -0.424233 1.522467 0.012894 5 17 0 -0.490319 -0.214926 0.004728 6 17 0 1.313212 1.588612 0.004738 7 17 0 2.137456 -1.039408 1.840694 8 17 0 -1.314098 2.412049 -1.832272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 5.918443 0.000000 3 Al 3.991709 2.091864 0.000000 4 Al 2.091834 3.991171 2.363659 0.000000 5 Cl 3.222381 3.222311 1.738748 1.738668 0.000000 6 Cl 3.222406 3.222190 1.738674 1.738723 2.550583 7 Cl 4.876596 3.521471 2.233338 4.057869 3.309946 8 Cl 3.521457 4.874610 4.057264 2.233351 3.309710 6 7 8 6 Cl 0.000000 7 Cl 3.310076 0.000000 8 Cl 3.309897 6.108720 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 35 0 -2.852043 -0.790000 0.000087 2 35 0 2.851445 0.790566 0.000067 3 13 0 1.118697 -0.381389 0.000031 4 13 0 -1.118651 0.380948 0.000014 5 17 0 -0.000082 -0.000375 -1.275276 6 17 0 0.000005 -0.000356 1.275307 7 17 0 1.700669 -2.537568 -0.000193 8 17 0 -1.699395 2.537471 -0.000188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7548300 0.3029914 0.2395158 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1898.2777180359 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.56098406 A.U. after 14 cycles Convg = 0.3830D-08 -V/T = 1.9984 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 35 -0.039962820 0.039964623 0.072785002 2 35 0.039941796 -0.039937864 -0.072808349 3 13 0.352097257 -0.352200892 0.059510029 4 13 -0.352106153 0.352163192 -0.059645105 5 17 -0.408238497 -0.408363476 0.000073120 6 17 0.408270051 0.408359688 0.000083167 7 17 -0.006355666 0.006361583 -0.003728284 8 17 0.006354033 -0.006346853 0.003730419 ------------------------------------------------------------------- Cartesian Forces: Max 0.408363476 RMS 0.222406225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.397250147 RMS 0.138135182 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68213. Iteration 1 RMS(Cart)= 0.08753385 RMS(Int)= 0.08539389 Iteration 2 RMS(Cart)= 0.08856136 RMS(Int)= 0.00419087 Iteration 3 RMS(Cart)= 0.00390100 RMS(Int)= 0.00106616 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00106616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95299 0.09214 0.38534 0.00000 0.38534 4.33833 R2 3.95305 0.09214 0.38540 0.00000 0.38540 4.33845 R3 3.28576 0.39714 0.41430 0.00000 0.41430 3.70006 R4 3.28562 0.39725 0.41426 0.00000 0.41426 3.69988 R5 4.22040 -0.00815 -0.01412 0.00000 -0.01412 4.20628 R6 3.28561 0.39725 0.41426 0.00000 0.41426 3.69987 R7 3.28571 0.39717 0.41429 0.00000 0.41429 3.70000 R8 4.22042 -0.00815 -0.01409 0.00000 -0.01409 4.20633 A1 1.99350 0.00414 0.00226 0.00000 -0.00014 1.99336 A2 1.99344 0.00414 0.00228 0.00000 -0.00012 1.99332 A3 1.90185 0.00361 -0.01087 0.00000 -0.01165 1.89020 A4 1.64682 -0.00532 0.08524 0.00000 0.08483 1.73165 A5 1.95968 -0.00394 -0.03499 0.00000 -0.03394 1.92574 A6 1.95986 -0.00396 -0.03500 0.00000 -0.03396 1.92589 A7 1.99365 0.00413 0.00221 0.00000 -0.00018 1.99347 A8 1.99363 0.00413 0.00220 0.00000 -0.00020 1.99344 A9 1.90185 0.00361 -0.01083 0.00000 -0.01162 1.89023 A10 1.64684 -0.00533 0.08524 0.00000 0.08483 1.73168 A11 1.95951 -0.00393 -0.03495 0.00000 -0.03391 1.92561 A12 1.95964 -0.00394 -0.03497 0.00000 -0.03393 1.92571 A13 1.49475 0.00533 -0.08524 0.00000 -0.08483 1.40992 A14 1.49476 0.00532 -0.08524 0.00000 -0.08483 1.40993 D1 -2.07735 -0.00318 -0.04901 0.00000 -0.05003 -2.12737 D2 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D3 2.02917 -0.00818 -0.00612 0.00000 -0.00728 2.02189 D4 2.07739 0.00318 0.04899 0.00000 0.05001 2.12740 D5 -0.00018 0.00000 -0.00001 0.00000 -0.00001 -0.00019 D6 -2.02902 0.00817 0.00610 0.00000 0.00725 -2.02178 D7 -2.07800 -0.00316 -0.04896 0.00000 -0.04997 -2.12797 D8 -0.00018 0.00000 -0.00001 0.00000 -0.00001 -0.00019 D9 2.02853 -0.00817 -0.00610 0.00000 -0.00725 2.02128 D10 2.07801 0.00317 0.04897 0.00000 0.04998 2.12799 D11 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D12 -2.02842 0.00816 0.00607 0.00000 0.00723 -2.02119 Item Value Threshold Converged? Maximum Force 0.397250 0.000450 NO RMS Force 0.138135 0.000300 NO Maximum Displacement 0.346642 0.001800 NO RMS Displacement 0.173432 0.001200 NO Predicted change in Energy=-2.831314D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.492469 2.590677 1.826329 2 35 0 2.314823 -1.216304 -1.817973 3 13 0 1.308513 -0.210144 -0.016382 4 13 0 -0.485608 1.583813 0.025522 5 17 0 -0.643017 -0.367624 0.004741 6 17 0 1.465890 1.741299 0.004767 7 17 0 2.174675 -1.076585 1.841985 8 17 0 -1.351310 2.449299 -1.833537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.501501 0.000000 3 Al 4.368717 2.295810 0.000000 4 Al 2.295746 4.368242 2.537501 0.000000 5 Cl 3.576493 3.576501 1.957988 1.957885 0.000000 6 Cl 3.576509 3.576378 1.957893 1.957953 2.982456 7 Cl 5.186232 3.665304 2.225867 4.177842 3.437656 8 Cl 3.665315 5.184344 4.177242 2.225894 3.437441 6 7 8 6 Cl 0.000000 7 Cl 3.437763 0.000000 8 Cl 3.437622 6.194666 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 35 0 -3.168689 -0.726639 0.000080 2 35 0 3.168164 0.727251 0.000059 3 13 0 1.190536 -0.438824 0.000032 4 13 0 -1.190516 0.438386 -0.000003 5 17 0 -0.000113 -0.000385 -1.491222 6 17 0 -0.000024 -0.000387 1.491234 7 17 0 1.661842 -2.614222 -0.000169 8 17 0 -1.660639 2.614067 -0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6956629 0.2513936 0.2083409 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1754.2422083865 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.01883644 A.U. after 13 cycles Convg = 0.4633D-08 -V/T = 1.9990 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 35 0.000923266 -0.000921990 0.005122742 2 35 -0.000928607 0.000927542 -0.005109811 3 13 0.171935244 -0.171993096 0.004177440 4 13 -0.171951592 0.171981002 -0.004265116 5 17 -0.150531765 -0.150598915 0.000030139 6 17 0.150553271 0.150595098 0.000036203 7 17 -0.006581250 0.006585843 -0.004592045 8 17 0.006581434 -0.006575484 0.004600448 ------------------------------------------------------------------- Cartesian Forces: Max 0.171993096 RMS 0.093380962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.156493147 RMS 0.055013558 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00027. Iteration 1 RMS(Cart)= 0.08690501 RMS(Int)= 0.08549541 Iteration 2 RMS(Cart)= 0.08746225 RMS(Int)= 0.00431541 Iteration 3 RMS(Cart)= 0.00385473 RMS(Int)= 0.00131547 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00131547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33833 0.00321 0.38544 0.00000 0.38544 4.72377 R2 4.33845 0.00319 0.38551 0.00000 0.38551 4.72396 R3 3.70006 0.15643 0.41441 0.00000 0.41441 4.11447 R4 3.69988 0.15649 0.41438 0.00000 0.41438 4.11426 R5 4.20628 -0.00896 -0.01412 0.00000 -0.01412 4.19216 R6 3.69987 0.15649 0.41437 0.00000 0.41437 4.11424 R7 3.70000 0.15645 0.41440 0.00000 0.41440 4.11439 R8 4.20633 -0.00896 -0.01409 0.00000 -0.01409 4.19224 A1 1.99336 0.00625 -0.00014 0.00000 -0.00314 1.99021 A2 1.99332 0.00626 -0.00012 0.00000 -0.00312 1.99019 A3 1.89020 0.00887 -0.01165 0.00000 -0.01265 1.87756 A4 1.73165 -0.03052 0.08485 0.00000 0.08429 1.81595 A5 1.92574 0.00340 -0.03395 0.00000 -0.03263 1.89311 A6 1.92589 0.00339 -0.03397 0.00000 -0.03265 1.89324 A7 1.99347 0.00626 -0.00018 0.00000 -0.00318 1.99029 A8 1.99344 0.00625 -0.00020 0.00000 -0.00320 1.99024 A9 1.89023 0.00887 -0.01162 0.00000 -0.01262 1.87762 A10 1.73168 -0.03053 0.08486 0.00000 0.08430 1.81598 A11 1.92561 0.00341 -0.03391 0.00000 -0.03259 1.89302 A12 1.92571 0.00339 -0.03394 0.00000 -0.03262 1.89309 A13 1.40992 0.03053 -0.08485 0.00000 -0.08430 1.32563 A14 1.40993 0.03052 -0.08485 0.00000 -0.08430 1.32564 D1 -2.12737 0.00884 -0.05004 0.00000 -0.05112 -2.17849 D2 0.00019 0.00000 0.00001 0.00000 0.00001 0.00020 D3 2.02189 -0.00993 -0.00728 0.00000 -0.00869 2.01321 D4 2.12740 -0.00884 0.05002 0.00000 0.05110 2.17850 D5 -0.00019 0.00000 -0.00001 0.00000 -0.00001 -0.00020 D6 -2.02178 0.00992 0.00725 0.00000 0.00866 -2.01311 D7 -2.12797 0.00885 -0.04998 0.00000 -0.05106 -2.17902 D8 -0.00019 0.00000 -0.00001 0.00000 -0.00001 -0.00020 D9 2.02128 -0.00992 -0.00726 0.00000 -0.00866 2.01261 D10 2.12799 -0.00884 0.04999 0.00000 0.05106 2.17905 D11 0.00019 0.00000 0.00001 0.00000 0.00001 0.00020 D12 -2.02119 0.00991 0.00723 0.00000 0.00864 -2.01256 Item Value Threshold Converged? Maximum Force 0.156493 0.000450 NO RMS Force 0.055014 0.000300 NO Maximum Displacement 0.333831 0.001800 NO RMS Displacement 0.169944 0.001200 NO Predicted change in Energy=-9.713968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.669084 2.767274 1.959179 2 35 0 2.491470 -1.392960 -1.950868 3 13 0 1.358470 -0.260096 -0.032018 4 13 0 -0.535580 1.633755 0.041142 5 17 0 -0.802116 -0.526723 0.004752 6 17 0 1.624968 1.900390 0.004798 7 17 0 2.202626 -1.104493 1.837653 8 17 0 -1.379256 2.477283 -1.829186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.064434 0.000000 3 Al 4.721855 2.499811 0.000000 4 Al 2.499713 4.721455 2.679449 0.000000 5 Cl 3.927065 3.927152 2.177286 2.177161 0.000000 6 Cl 3.927069 3.927035 2.177171 2.177242 3.432435 7 Cl 5.476813 3.810450 2.218394 4.268867 3.566766 8 Cl 3.810487 5.475044 4.268279 2.218435 3.566577 6 7 8 6 Cl 0.000000 7 Cl 3.566842 0.000000 8 Cl 3.566744 6.253376 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 35 0 -3.467430 -0.674251 0.000071 2 35 0 3.466980 0.674891 0.000052 3 13 0 1.250470 -0.481024 0.000034 4 13 0 -1.250475 0.480599 -0.000019 5 17 0 -0.000142 -0.000386 -1.716220 6 17 0 -0.000057 -0.000420 1.716215 7 17 0 1.634398 -2.665944 -0.000149 8 17 0 -1.633270 2.665759 -0.000110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6424244 0.2127775 0.1837850 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1636.3380780562 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.14703814 A.U. after 14 cycles Convg = 0.4383D-08 -V/T = 1.9993 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 35 0.019489898 -0.019489439 -0.023626466 2 35 -0.019486328 0.019483853 0.023646675 3 13 0.092516026 -0.092542899 -0.019011075 4 13 -0.092534012 0.092545151 0.018954139 5 17 -0.034739354 -0.034770243 0.000010870 6 17 0.034751623 0.034767883 0.000012739 7 17 -0.006906068 0.006909262 -0.005069381 8 17 0.006908214 -0.006903568 0.005082499 ------------------------------------------------------------------- Cartesian Forces: Max 0.092545151 RMS 0.042171405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048157085 RMS 0.023843201 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.13776 0.17019 0.17088 0.17487 Eigenvalues --- 0.18339 0.19139 0.19295 0.20054 0.20054 Eigenvalues --- 0.20668 0.20669 0.25436 0.30459 0.47259 Eigenvalues --- 2.29637 2.66702 2.84104 RFO step: Lambda=-3.72533768D-02 EMin= 1.01187045D-01 Quartic linear search produced a step of 0.33558. Iteration 1 RMS(Cart)= 0.09363838 RMS(Int)= 0.00276219 Iteration 2 RMS(Cart)= 0.00404532 RMS(Int)= 0.00080293 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00080291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72377 -0.03580 0.12934 -0.08517 0.04418 4.76795 R2 4.72396 -0.03581 0.12937 -0.08518 0.04419 4.76815 R3 4.11447 0.04813 0.13907 0.03324 0.17230 4.28678 R4 4.11426 0.04815 0.13905 0.03324 0.17229 4.28655 R5 4.19216 -0.00953 -0.00474 -0.04979 -0.05453 4.13763 R6 4.11424 0.04816 0.13905 0.03324 0.17229 4.28653 R7 4.11439 0.04814 0.13906 0.03324 0.17230 4.28669 R8 4.19224 -0.00954 -0.00473 -0.04983 -0.05456 4.13768 A1 1.99021 0.00746 -0.00106 0.02029 0.01790 2.00811 A2 1.99019 0.00747 -0.00105 0.02030 0.01791 2.00811 A3 1.87756 0.01140 -0.00424 0.06314 0.05776 1.93531 A4 1.81595 -0.03756 0.02829 -0.13232 -0.10479 1.71116 A5 1.89311 0.00529 -0.01095 0.01247 0.00001 1.89312 A6 1.89324 0.00528 -0.01096 0.01244 -0.00002 1.89322 A7 1.99029 0.00747 -0.00107 0.02029 0.01788 2.00817 A8 1.99024 0.00747 -0.00107 0.02028 0.01787 2.00811 A9 1.87762 0.01139 -0.00423 0.06313 0.05776 1.93538 A10 1.81598 -0.03756 0.02829 -0.13233 -0.10479 1.71119 A11 1.89302 0.00529 -0.01094 0.01249 0.00005 1.89306 A12 1.89309 0.00528 -0.01095 0.01245 0.00000 1.89309 A13 1.32563 0.03756 -0.02829 0.13233 0.10479 1.43041 A14 1.32564 0.03756 -0.02829 0.13233 0.10479 1.43043 D1 -2.17849 0.01297 -0.01715 0.05695 0.03961 -2.13888 D2 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D3 2.01321 -0.01000 -0.00291 -0.04495 -0.04746 1.96575 D4 2.17850 -0.01297 0.01715 -0.05695 -0.03962 2.13888 D5 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D6 -2.01311 0.01000 0.00291 0.04495 0.04744 -1.96567 D7 -2.17902 0.01298 -0.01713 0.05698 0.03967 -2.13936 D8 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D9 2.01261 -0.01000 -0.00291 -0.04492 -0.04742 1.96519 D10 2.17905 -0.01298 0.01714 -0.05698 -0.03966 2.13940 D11 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D12 -2.01256 0.00999 0.00290 0.04490 0.04739 -1.96517 Item Value Threshold Converged? Maximum Force 0.048157 0.000450 NO RMS Force 0.023843 0.000300 NO Maximum Displacement 0.197516 0.001800 NO RMS Displacement 0.096130 0.001200 NO Predicted change in Energy=-2.345851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.755479 2.853644 2.013809 2 35 0 2.577917 -1.479429 -2.005458 3 13 0 1.462972 -0.364599 -0.035542 4 13 0 -0.640101 1.738242 0.044595 5 17 0 -0.799517 -0.524130 0.004737 6 17 0 1.622350 1.897779 0.004787 7 17 0 2.247313 -1.149119 1.852162 8 17 0 -1.423956 2.522042 -1.843639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.328598 0.000000 3 Al 4.991529 2.523196 0.000000 4 Al 2.523092 4.991169 2.975110 0.000000 5 Cl 4.044699 4.044816 2.268464 2.268332 0.000000 6 Cl 4.044697 4.044715 2.268343 2.268418 3.425066 7 Cl 5.663090 3.885825 2.189540 4.465569 3.617563 8 Cl 3.885842 5.661532 4.465005 2.189566 3.617399 6 7 8 6 Cl 0.000000 7 Cl 3.617590 0.000000 8 Cl 3.617507 6.372957 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 35 0 -3.598164 -0.693751 0.000056 2 35 0 3.597778 0.694331 0.000040 3 13 0 1.390624 -0.528366 0.000033 4 13 0 -1.390619 0.528027 -0.000036 5 17 0 -0.000137 -0.000363 -1.712546 6 17 0 -0.000066 -0.000400 1.712520 7 17 0 1.699131 -2.696063 -0.000105 8 17 0 -1.698136 2.695890 -0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6286953 0.1977854 0.1713835 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1593.6679785268 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.18493006 A.U. after 14 cycles Convg = 0.4437D-08 -V/T = 1.9993 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 35 0.020044830 -0.020044967 -0.027305345 2 35 -0.020041997 0.020039815 0.027323553 3 13 0.056561996 -0.056578447 -0.025141490 4 13 -0.056575770 0.056583542 0.025105069 5 17 -0.011582611 -0.011604460 0.000004835 6 17 0.011592166 0.011602329 0.000005375 7 17 -0.003624590 0.003625829 -0.000745774 8 17 0.003625976 -0.003623640 0.000753777 ------------------------------------------------------------------- Cartesian Forces: Max 0.056583542 RMS 0.027199712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039037885 RMS 0.014950646 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.79D-02 DEPred=-2.35D-02 R= 1.62D+00 SS= 1.41D+00 RLast= 4.42D-01 DXNew= 8.4853D-01 1.3273D+00 Trust test= 1.62D+00 RLast= 4.42D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.12944 0.14487 0.17088 0.17247 Eigenvalues --- 0.18290 0.18965 0.19176 0.19176 0.19776 Eigenvalues --- 0.19807 0.19808 0.23448 0.30459 0.34960 Eigenvalues --- 2.41891 2.64440 2.84104 RFO step: Lambda=-1.78446096D-02 EMin= 1.01187043D-01 Quartic linear search produced a step of 1.50538. Iteration 1 RMS(Cart)= 0.13050384 RMS(Int)= 0.01163549 Iteration 2 RMS(Cart)= 0.02132836 RMS(Int)= 0.00493899 Iteration 3 RMS(Cart)= 0.00011589 RMS(Int)= 0.00493762 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00493762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76795 -0.03903 0.06651 -0.15022 -0.08371 4.68424 R2 4.76815 -0.03904 0.06652 -0.15026 -0.08373 4.68442 R3 4.28678 0.02142 0.25938 -0.03176 0.22762 4.51440 R4 4.28655 0.02144 0.25936 -0.03175 0.22761 4.51416 R5 4.13763 -0.00325 -0.08208 0.00378 -0.07831 4.05932 R6 4.28653 0.02144 0.25936 -0.03175 0.22761 4.51413 R7 4.28669 0.02143 0.25937 -0.03176 0.22762 4.51431 R8 4.13768 -0.00325 -0.08213 0.00375 -0.07837 4.05931 A1 2.00811 0.00268 0.02694 -0.01095 0.00826 2.01637 A2 2.00811 0.00268 0.02697 -0.01094 0.00829 2.01640 A3 1.93531 0.00915 0.08694 0.06437 0.14571 2.08102 A4 1.71116 -0.02205 -0.15775 -0.05190 -0.21403 1.49713 A5 1.89312 0.00227 0.00002 -0.00169 -0.01078 1.88234 A6 1.89322 0.00227 -0.00004 -0.00170 -0.01083 1.88239 A7 2.00817 0.00268 0.02692 -0.01096 0.00822 2.01639 A8 2.00811 0.00268 0.02691 -0.01096 0.00821 2.01632 A9 1.93538 0.00914 0.08695 0.06436 0.14570 2.08108 A10 1.71119 -0.02206 -0.15775 -0.05190 -0.21404 1.49715 A11 1.89306 0.00228 0.00007 -0.00167 -0.01069 1.88237 A12 1.89309 0.00227 -0.00001 -0.00169 -0.01077 1.88232 A13 1.43041 0.02206 0.15775 0.05190 0.21403 1.64445 A14 1.43043 0.02206 0.15775 0.05190 0.21404 1.64446 D1 -2.13888 0.00977 0.05963 0.05169 0.10859 -2.03029 D2 0.00021 0.00000 0.00001 0.00000 0.00000 0.00021 D3 1.96575 -0.00613 -0.07144 -0.02419 -0.09090 1.87485 D4 2.13888 -0.00977 -0.05964 -0.05170 -0.10862 2.03026 D5 -0.00021 0.00000 -0.00001 0.00000 0.00000 -0.00021 D6 -1.96567 0.00613 0.07142 0.02419 0.09087 -1.87480 D7 -2.13936 0.00977 0.05971 0.05172 0.10871 -2.03065 D8 -0.00021 0.00000 -0.00001 0.00000 0.00000 -0.00021 D9 1.96519 -0.00612 -0.07139 -0.02416 -0.09083 1.87436 D10 2.13940 -0.00977 -0.05970 -0.05172 -0.10869 2.03071 D11 0.00021 0.00000 0.00001 0.00000 0.00000 0.00021 D12 -1.96517 0.00612 0.07134 0.02415 0.09075 -1.87441 Item Value Threshold Converged? Maximum Force 0.039038 0.000450 NO RMS Force 0.014951 0.000300 NO Maximum Displacement 0.351271 0.001800 NO RMS Displacement 0.146133 0.001200 NO Predicted change in Energy=-1.514744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.828302 2.926420 2.073346 2 35 0 2.650862 -1.552424 -2.064870 3 13 0 1.648831 -0.550454 -0.030942 4 13 0 -0.825986 1.924069 0.039860 5 17 0 -0.738212 -0.462834 0.004687 6 17 0 1.561016 1.836453 0.004737 7 17 0 2.312294 -1.213998 1.901380 8 17 0 -1.489005 2.587199 -1.892746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.566227 0.000000 3 Al 5.348564 2.478886 0.000000 4 Al 2.478792 5.348305 3.500428 0.000000 5 Cl 4.117608 4.117778 2.388916 2.388776 0.000000 6 Cl 4.117603 4.117709 2.388788 2.388868 3.251642 7 Cl 5.858087 3.995035 2.148102 4.812642 3.669779 8 Cl 3.995007 5.857013 4.812193 2.148093 3.669693 6 7 8 6 Cl 0.000000 7 Cl 3.669731 0.000000 8 Cl 3.669699 6.579846 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 35 0 -3.708347 -0.748815 0.000028 2 35 0 3.708096 0.749237 0.000011 3 13 0 1.638549 -0.615259 0.000037 4 13 0 -1.638526 0.615096 -0.000064 5 17 0 -0.000121 -0.000296 -1.625848 6 17 0 -0.000072 -0.000326 1.625794 7 17 0 1.794524 -2.757691 -0.000025 8 17 0 -1.793832 2.757567 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6126369 0.1853896 0.1588628 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1556.8031061826 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21341042 A.U. after 13 cycles Convg = 0.9518D-08 -V/T = 1.9994 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 35 0.015762997 -0.015763955 -0.027622541 2 35 -0.015763924 0.015762752 0.027636683 3 13 0.012503879 -0.012510894 -0.031644695 4 13 -0.012508621 0.012513866 0.031638186 5 17 -0.000801254 -0.000811975 -0.000001822 6 17 0.000807385 0.000810436 -0.000002099 7 17 0.001865505 -0.001866184 0.006809754 8 17 -0.001865967 0.001865954 -0.006813467 ------------------------------------------------------------------- Cartesian Forces: Max 0.031644695 RMS 0.014801966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035422383 RMS 0.008949713 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.85D-02 DEPred=-1.51D-02 R= 1.88D+00 SS= 1.41D+00 RLast= 7.35D-01 DXNew= 1.4270D+00 2.2049D+00 Trust test= 1.88D+00 RLast= 7.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08794 0.10119 0.16157 0.17088 0.17349 Eigenvalues --- 0.17360 0.17360 0.17826 0.17826 0.18829 Eigenvalues --- 0.19906 0.20928 0.24025 0.30459 0.33475 Eigenvalues --- 2.57642 2.58651 2.84104 RFO step: Lambda=-1.05610792D-02 EMin= 8.79374416D-02 Quartic linear search produced a step of 0.09731. Iteration 1 RMS(Cart)= 0.04227060 RMS(Int)= 0.00079749 Iteration 2 RMS(Cart)= 0.00070895 RMS(Int)= 0.00055289 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00055289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68424 -0.03541 -0.00815 -0.13393 -0.14207 4.54216 R2 4.68442 -0.03542 -0.00815 -0.13397 -0.14212 4.54230 R3 4.51440 -0.00036 0.02215 -0.02066 0.00149 4.51589 R4 4.51416 -0.00035 0.02215 -0.02065 0.00149 4.51565 R5 4.05932 0.00728 -0.00762 0.03725 0.02963 4.08896 R6 4.51413 -0.00035 0.02215 -0.02065 0.00150 4.51563 R7 4.51431 -0.00035 0.02215 -0.02066 0.00149 4.51580 R8 4.05931 0.00729 -0.00763 0.03727 0.02965 4.08895 A1 2.01637 -0.00297 0.00080 -0.01372 -0.01402 2.00235 A2 2.01640 -0.00296 0.00081 -0.01372 -0.01401 2.00238 A3 2.08102 0.00335 0.01418 0.02121 0.03501 2.11603 A4 1.49713 0.00229 -0.02083 -0.00835 -0.02971 1.46742 A5 1.88234 -0.00007 -0.00105 0.00300 0.00129 1.88363 A6 1.88239 -0.00007 -0.00105 0.00300 0.00128 1.88367 A7 2.01639 -0.00296 0.00080 -0.01372 -0.01401 2.00237 A8 2.01632 -0.00296 0.00080 -0.01371 -0.01401 2.00232 A9 2.08108 0.00334 0.01418 0.02120 0.03500 2.11607 A10 1.49715 0.00229 -0.02083 -0.00836 -0.02971 1.46744 A11 1.88237 -0.00007 -0.00104 0.00300 0.00130 1.88367 A12 1.88232 -0.00007 -0.00105 0.00300 0.00129 1.88361 A13 1.64445 -0.00229 0.02083 0.00836 0.02971 1.67415 A14 1.64446 -0.00229 0.02083 0.00836 0.02971 1.67417 D1 -2.03029 0.00263 0.01057 0.02160 0.03149 -1.99879 D2 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D3 1.87485 0.00065 -0.00885 0.00059 -0.00787 1.86698 D4 2.03026 -0.00264 -0.01057 -0.02161 -0.03150 1.99876 D5 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D6 -1.87480 -0.00065 0.00884 -0.00059 0.00787 -1.86693 D7 -2.03065 0.00263 0.01058 0.02161 0.03151 -1.99913 D8 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D9 1.87436 0.00065 -0.00884 0.00061 -0.00785 1.86651 D10 2.03071 -0.00264 -0.01058 -0.02162 -0.03152 1.99919 D11 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D12 -1.87441 -0.00065 0.00883 -0.00061 0.00784 -1.86657 Item Value Threshold Converged? Maximum Force 0.035422 0.000450 NO RMS Force 0.008950 0.000300 NO Maximum Displacement 0.096786 0.001800 NO RMS Displacement 0.042202 0.001200 NO Predicted change in Energy=-5.665129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.777096 2.875203 2.042665 2 35 0 2.599661 -1.501240 -2.034143 3 13 0 1.666266 -0.567886 -0.025336 4 13 0 -0.843415 1.941497 0.034240 5 17 0 -0.720073 -0.444701 0.004669 6 17 0 1.542884 1.818316 0.004715 7 17 0 2.323747 -1.225442 1.928454 8 17 0 -1.500476 2.598684 -1.919814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.411452 0.000000 3 Al 5.290391 2.403680 0.000000 4 Al 2.403610 5.290124 3.549514 0.000000 5 Cl 4.036396 4.036541 2.389705 2.389567 0.000000 6 Cl 4.036399 4.036481 2.389579 2.389658 3.200347 7 Cl 5.800452 3.981754 2.163783 4.862969 3.684474 8 Cl 3.981736 5.799446 4.862557 2.163781 3.684407 6 7 8 6 Cl 0.000000 7 Cl 3.684424 0.000000 8 Cl 3.684403 6.637604 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 35 0 -3.622074 -0.783317 0.000021 2 35 0 3.621826 0.783695 0.000003 3 13 0 1.665574 -0.613000 0.000041 4 13 0 -1.665539 0.612861 -0.000063 5 17 0 -0.000108 -0.000277 -1.600198 6 17 0 -0.000060 -0.000299 1.600150 7 17 0 1.827277 -2.770732 -0.000013 8 17 0 -1.826626 2.770637 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6072080 0.1918943 0.1626177 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1571.5832517686 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 156 IAlg= 4 N= 124 NDim= 124 NE2= 7156022 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 11874 IAlg= 4 N= 124 NDim= 124 NE2= 7156022 trying DSYEV. SCF Done: E(RB3LYP) = -7438.22236002 A.U. after 10 cycles Convg = 0.4342D-08 -V/T = 1.9993 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 35 0.010517490 -0.010518211 -0.019809054 2 35 -0.010519785 0.010519133 0.019821747 3 13 0.007233046 -0.007240524 -0.019927123 4 13 -0.007235920 0.007241260 0.019919490 5 17 -0.003156344 -0.003166682 -0.000002023 6 17 0.003162271 0.003165149 -0.000002011 7 17 0.000508505 -0.000508916 0.001985710 8 17 -0.000509264 0.000508793 -0.001986736 ------------------------------------------------------------------- Cartesian Forces: Max 0.019927123 RMS 0.009747256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024738360 RMS 0.006479064 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.95D-03 DEPred=-5.67D-03 R= 1.58D+00 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.4000D+00 6.9156D-01 Trust test= 1.58D+00 RLast= 2.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07265 0.10119 0.10361 0.17037 0.17088 Eigenvalues --- 0.17120 0.17120 0.17493 0.17493 0.18015 Eigenvalues --- 0.20232 0.21071 0.24489 0.26685 0.30459 Eigenvalues --- 2.56209 2.60294 2.84104 RFO step: Lambda=-3.80866723D-03 EMin= 7.26521928D-02 Quartic linear search produced a step of 1.24240. Iteration 1 RMS(Cart)= 0.07191812 RMS(Int)= 0.00766058 Iteration 2 RMS(Cart)= 0.00712142 RMS(Int)= 0.00028340 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00028339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54216 -0.02473 -0.17651 -0.05275 -0.22926 4.31291 R2 4.54230 -0.02474 -0.17657 -0.05279 -0.22936 4.31294 R3 4.51589 0.00002 0.00185 -0.02370 -0.02185 4.49404 R4 4.51565 0.00003 0.00186 -0.02370 -0.02184 4.49381 R5 4.08896 0.00211 0.03682 -0.01917 0.01765 4.10661 R6 4.51563 0.00003 0.00186 -0.02370 -0.02184 4.49379 R7 4.51580 0.00003 0.00186 -0.02370 -0.02184 4.49396 R8 4.08895 0.00211 0.03683 -0.01917 0.01766 4.10661 A1 2.00235 -0.00288 -0.01741 -0.00957 -0.02758 1.97477 A2 2.00238 -0.00288 -0.01741 -0.00957 -0.02757 1.97481 A3 2.11603 0.00196 0.04350 -0.01260 0.03092 2.14695 A4 1.46742 0.00601 -0.03691 0.05417 0.01703 1.48444 A5 1.88363 -0.00055 0.00160 -0.00071 0.00084 1.88447 A6 1.88367 -0.00055 0.00160 -0.00070 0.00085 1.88452 A7 2.00237 -0.00288 -0.01741 -0.00955 -0.02756 1.97481 A8 2.00232 -0.00288 -0.01740 -0.00955 -0.02755 1.97477 A9 2.11607 0.00196 0.04348 -0.01261 0.03090 2.14697 A10 1.46744 0.00601 -0.03691 0.05417 0.01702 1.48447 A11 1.88367 -0.00055 0.00161 -0.00073 0.00084 1.88450 A12 1.88361 -0.00055 0.00160 -0.00072 0.00084 1.88445 A13 1.67415 -0.00601 0.03691 -0.05417 -0.01702 1.65713 A14 1.67417 -0.00601 0.03691 -0.05417 -0.01703 1.65715 D1 -1.99879 0.00070 0.03913 -0.01337 0.02524 -1.97355 D2 0.00020 0.00000 -0.00001 -0.00001 -0.00002 0.00018 D3 1.86698 0.00127 -0.00978 0.01586 0.00614 1.87312 D4 1.99876 -0.00070 -0.03914 0.01337 -0.02525 1.97351 D5 -0.00020 0.00000 0.00001 0.00001 0.00002 -0.00018 D6 -1.86693 -0.00127 0.00978 -0.01586 -0.00614 -1.87307 D7 -1.99913 0.00070 0.03915 -0.01338 0.02525 -1.97388 D8 -0.00020 0.00000 0.00001 0.00001 0.00002 -0.00018 D9 1.86651 0.00127 -0.00975 0.01587 0.00618 1.87269 D10 1.99919 -0.00070 -0.03916 0.01337 -0.02527 1.97392 D11 0.00020 0.00000 -0.00001 -0.00001 -0.00002 0.00018 D12 -1.86657 -0.00127 0.00974 -0.01585 -0.00617 -1.87275 Item Value Threshold Converged? Maximum Force 0.024738 0.000450 NO RMS Force 0.006479 0.000300 NO Maximum Displacement 0.199696 0.001800 NO RMS Displacement 0.077276 0.001200 NO Predicted change in Energy=-7.321167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.671444 2.769542 1.972180 2 35 0 2.493986 -1.395586 -1.963597 3 13 0 1.650650 -0.552266 -0.017696 4 13 0 -0.827780 1.925875 0.026592 5 17 0 -0.725179 -0.449819 0.004643 6 17 0 1.548010 1.823434 0.004685 7 17 0 2.311770 -1.213469 1.943986 8 17 0 -1.488516 2.586721 -1.935343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.084451 0.000000 3 Al 5.101992 2.282309 0.000000 4 Al 2.282292 5.101675 3.505105 0.000000 5 Cl 3.889847 3.889919 2.378142 2.378011 0.000000 6 Cl 3.889864 3.889871 2.378021 2.378099 3.214820 7 Cl 5.633043 3.916066 2.173123 4.836182 3.683378 8 Cl 3.916073 5.632042 4.835801 2.173127 3.683315 6 7 8 6 Cl 0.000000 7 Cl 3.683340 0.000000 8 Cl 3.683315 6.628183 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 35 0 -3.445984 -0.820510 0.000014 2 35 0 3.445707 0.820844 -0.000006 3 13 0 1.650743 -0.588780 0.000047 4 13 0 -1.650682 0.588655 -0.000052 5 17 0 -0.000084 -0.000253 -1.607425 6 17 0 -0.000034 -0.000267 1.607396 7 17 0 1.845132 -2.753192 -0.000010 8 17 0 -1.844491 2.753122 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6053192 0.2070524 0.1734124 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1608.2097634940 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22868935 A.U. after 11 cycles Convg = 0.6131D-08 -V/T = 1.9993 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 35 -0.000581457 0.000581195 0.001900222 2 35 0.000579002 -0.000579005 -0.001896801 3 13 0.000078646 -0.000087322 0.002513723 4 13 -0.000081104 0.000086132 -0.002515581 5 17 -0.003711138 -0.003721688 -0.000001204 6 17 0.003716756 0.003720427 -0.000000858 7 17 -0.000379497 0.000379481 -0.000532551 8 17 0.000378790 -0.000379220 0.000533050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721688 RMS 0.001798752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003615486 RMS 0.001574066 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -6.33D-03 DEPred=-7.32D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 3.41D-01 DXNew= 2.4000D+00 1.0240D+00 Trust test= 8.65D-01 RLast= 3.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09390 0.10119 0.11278 0.17088 0.17121 Eigenvalues --- 0.17261 0.17261 0.17537 0.17537 0.18007 Eigenvalues --- 0.20350 0.20969 0.24804 0.25864 0.30459 Eigenvalues --- 2.56813 2.59635 2.84104 RFO step: Lambda=-3.10906555D-04 EMin= 9.38972765D-02 Quartic linear search produced a step of -0.04756. Iteration 1 RMS(Cart)= 0.01008916 RMS(Int)= 0.00004193 Iteration 2 RMS(Cart)= 0.00005300 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31291 0.00205 0.01090 0.00254 0.01345 4.32635 R2 4.31294 0.00205 0.01091 0.00253 0.01344 4.32638 R3 4.49404 0.00192 0.00104 0.00580 0.00684 4.50088 R4 4.49381 0.00193 0.00104 0.00580 0.00684 4.50065 R5 4.10661 -0.00071 -0.00084 -0.00111 -0.00195 4.10466 R6 4.49379 0.00193 0.00104 0.00580 0.00684 4.50063 R7 4.49396 0.00192 0.00104 0.00580 0.00684 4.50080 R8 4.10661 -0.00071 -0.00084 -0.00111 -0.00195 4.10466 A1 1.97477 -0.00097 0.00131 -0.00433 -0.00302 1.97175 A2 1.97481 -0.00097 0.00131 -0.00433 -0.00302 1.97179 A3 2.14695 0.00062 -0.00147 0.00208 0.00059 2.14754 A4 1.48444 0.00362 -0.00081 0.01539 0.01458 1.49903 A5 1.88447 -0.00070 -0.00004 -0.00239 -0.00243 1.88204 A6 1.88452 -0.00070 -0.00004 -0.00238 -0.00243 1.88209 A7 1.97481 -0.00097 0.00131 -0.00433 -0.00302 1.97179 A8 1.97477 -0.00097 0.00131 -0.00432 -0.00302 1.97175 A9 2.14697 0.00062 -0.00147 0.00207 0.00058 2.14755 A10 1.48447 0.00361 -0.00081 0.01539 0.01458 1.49905 A11 1.88450 -0.00070 -0.00004 -0.00239 -0.00243 1.88207 A12 1.88445 -0.00070 -0.00004 -0.00238 -0.00243 1.88202 A13 1.65713 -0.00361 0.00081 -0.01539 -0.01458 1.64255 A14 1.65715 -0.00362 0.00081 -0.01539 -0.01458 1.64256 D1 -1.97355 -0.00040 -0.00120 -0.00148 -0.00267 -1.97623 D2 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00018 D3 1.87312 0.00038 -0.00029 0.00228 0.00197 1.87509 D4 1.97351 0.00040 0.00120 0.00148 0.00268 1.97618 D5 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00018 D6 -1.87307 -0.00038 0.00029 -0.00227 -0.00197 -1.87504 D7 -1.97388 -0.00040 -0.00120 -0.00148 -0.00267 -1.97655 D8 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00018 D9 1.87269 0.00039 -0.00029 0.00229 0.00199 1.87467 D10 1.97392 0.00040 0.00120 0.00147 0.00267 1.97659 D11 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00018 D12 -1.87275 -0.00039 0.00029 -0.00228 -0.00198 -1.87473 Item Value Threshold Converged? Maximum Force 0.003615 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.020316 0.001800 NO RMS Displacement 0.010123 0.001200 NO Predicted change in Energy=-1.778888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.667905 2.766001 1.977163 2 35 0 2.490444 -1.392045 -1.968575 3 13 0 1.644212 -0.545828 -0.016845 4 13 0 -0.821338 1.919437 0.025743 5 17 0 -0.735925 -0.460568 0.004637 6 17 0 1.558761 1.834182 0.004681 7 17 0 2.303931 -1.205633 1.944636 8 17 0 -1.480682 2.578885 -1.935988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.081672 0.000000 3 Al 5.090620 2.289420 0.000000 4 Al 2.289408 5.090297 3.486874 0.000000 5 Cl 3.894894 3.894955 2.381761 2.381631 0.000000 6 Cl 3.894914 3.894909 2.381642 2.381719 3.245222 7 Cl 5.616976 3.922086 2.172090 4.818249 3.682315 8 Cl 3.922093 5.615976 4.817874 2.172094 3.682249 6 7 8 6 Cl 0.000000 7 Cl 3.682279 0.000000 8 Cl 3.682254 6.610984 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 35 0 -3.446310 -0.813113 0.000013 2 35 0 3.446032 0.813445 -0.000006 3 13 0 1.639548 -0.592990 0.000047 4 13 0 -1.639483 0.592862 -0.000049 5 17 0 -0.000081 -0.000247 -1.622623 6 17 0 -0.000031 -0.000263 1.622599 7 17 0 1.823475 -2.757279 -0.000013 8 17 0 -1.822839 2.757203 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6028780 0.2073725 0.1738452 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.1827184250 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22893672 A.U. after 10 cycles Convg = 0.9993D-08 -V/T = 1.9993 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 35 0.000140288 -0.000140456 0.000266257 2 35 -0.000141663 0.000141674 -0.000263847 3 13 0.000859204 -0.000867714 0.000649635 4 13 -0.000862661 0.000867326 -0.000650623 5 17 -0.001991740 -0.002001845 -0.000001054 6 17 0.001997127 0.002000728 -0.000000803 7 17 -0.000282433 0.000282448 -0.000267722 8 17 0.000281879 -0.000282162 0.000268158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001845 RMS 0.000923784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001658536 RMS 0.000762458 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.47D-04 DEPred=-1.78D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 3.89D-02 DXNew= 2.4000D+00 1.1664D-01 Trust test= 1.39D+00 RLast= 3.89D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09455 0.10119 0.11711 0.13533 0.17088 Eigenvalues --- 0.17104 0.17374 0.17375 0.17654 0.17655 Eigenvalues --- 0.18071 0.20280 0.20905 0.24949 0.30459 Eigenvalues --- 2.57591 2.59064 2.84104 RFO step: Lambda=-6.32075289D-05 EMin= 9.45456266D-02 Quartic linear search produced a step of 0.72933. Iteration 1 RMS(Cart)= 0.01149333 RMS(Int)= 0.00003723 Iteration 2 RMS(Cart)= 0.00006681 RMS(Int)= 0.00001183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32635 0.00013 0.00981 -0.01008 -0.00027 4.32608 R2 4.32638 0.00012 0.00980 -0.01009 -0.00029 4.32608 R3 4.50088 0.00118 0.00499 0.00670 0.01169 4.51256 R4 4.50065 0.00119 0.00499 0.00670 0.01169 4.51234 R5 4.10466 -0.00042 -0.00142 -0.00207 -0.00350 4.10116 R6 4.50063 0.00119 0.00499 0.00670 0.01169 4.51232 R7 4.50080 0.00119 0.00499 0.00670 0.01169 4.51249 R8 4.10466 -0.00042 -0.00142 -0.00207 -0.00350 4.10117 A1 1.97175 -0.00059 -0.00220 -0.00351 -0.00570 1.96605 A2 1.97179 -0.00059 -0.00220 -0.00351 -0.00570 1.96609 A3 2.14754 0.00059 0.00043 0.00659 0.00700 2.15454 A4 1.49903 0.00166 0.01063 0.00212 0.01276 1.51179 A5 1.88204 -0.00039 -0.00177 -0.00171 -0.00348 1.87857 A6 1.88209 -0.00039 -0.00177 -0.00171 -0.00348 1.87861 A7 1.97179 -0.00059 -0.00220 -0.00351 -0.00570 1.96610 A8 1.97175 -0.00059 -0.00220 -0.00350 -0.00569 1.96606 A9 2.14755 0.00059 0.00043 0.00659 0.00699 2.15455 A10 1.49905 0.00166 0.01063 0.00212 0.01276 1.51181 A11 1.88207 -0.00039 -0.00177 -0.00171 -0.00348 1.87859 A12 1.88202 -0.00039 -0.00177 -0.00171 -0.00348 1.87855 A13 1.64255 -0.00166 -0.01063 -0.00212 -0.01276 1.62979 A14 1.64256 -0.00166 -0.01063 -0.00212 -0.01276 1.62980 D1 -1.97623 -0.00001 -0.00195 0.00327 0.00134 -1.97488 D2 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00016 D3 1.87509 0.00010 0.00144 -0.00118 0.00024 1.87533 D4 1.97618 0.00001 0.00195 -0.00327 -0.00134 1.97484 D5 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00016 D6 -1.87504 -0.00010 -0.00144 0.00118 -0.00024 -1.87528 D7 -1.97655 -0.00001 -0.00195 0.00328 0.00136 -1.97519 D8 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00016 D9 1.87467 0.00010 0.00145 -0.00117 0.00026 1.87494 D10 1.97659 0.00001 0.00195 -0.00329 -0.00136 1.97523 D11 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00016 D12 -1.87473 -0.00010 -0.00144 0.00117 -0.00026 -1.87499 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.020497 0.001800 NO RMS Displacement 0.011547 0.001200 NO Predicted change in Energy=-8.512514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.658357 2.756450 1.980054 2 35 0 2.480899 -1.382503 -1.971451 3 13 0 1.640065 -0.541681 -0.015244 4 13 0 -0.817184 1.915289 0.024140 5 17 0 -0.746764 -0.471411 0.004622 6 17 0 1.569608 1.845025 0.004667 7 17 0 2.294868 -1.196571 1.947482 8 17 0 -1.471636 2.569836 -1.938821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.062491 0.000000 3 Al 5.073310 2.289264 0.000000 4 Al 2.289263 5.072984 3.475101 0.000000 5 Cl 3.892611 3.892655 2.387946 2.387818 0.000000 6 Cl 3.892635 3.892613 2.387829 2.387905 3.275890 7 Cl 5.590656 3.927750 2.170240 4.802893 3.681316 8 Cl 3.927756 5.589686 4.802538 2.170243 3.681249 6 7 8 6 Cl 0.000000 7 Cl 3.681282 0.000000 8 Cl 3.681258 6.593613 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 35 0 -3.437715 -0.807774 0.000011 2 35 0 3.437440 0.808093 -0.000007 3 13 0 1.631277 -0.598501 0.000048 4 13 0 -1.631208 0.598376 -0.000044 5 17 0 -0.000074 -0.000232 -1.637954 6 17 0 -0.000024 -0.000250 1.637935 7 17 0 1.800207 -2.762157 -0.000014 8 17 0 -1.799595 2.762077 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5997498 0.2085018 0.1747965 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.7439664173 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22902849 A.U. after 11 cycles Convg = 0.1048D-08 -V/T = 1.9993 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 35 0.000024753 -0.000024799 0.000228021 2 35 -0.000024780 0.000024845 -0.000227924 3 13 0.000302061 -0.000310194 0.000165763 4 13 -0.000306587 0.000310746 -0.000164466 5 17 -0.000141377 -0.000150657 -0.000000860 6 17 0.000146295 0.000149766 -0.000000711 7 17 -0.000061706 0.000061750 0.000120624 8 17 0.000061341 -0.000061458 -0.000120448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310746 RMS 0.000167043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000282940 RMS 0.000129576 Search for a local minimum. Step number 11 out of a maximum of 44 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 7 8 9 10 11 DE= -9.18D-05 DEPred=-8.51D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 3.88D-02 DXNew= 2.4000D+00 1.1644D-01 Trust test= 1.08D+00 RLast= 3.88D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07889 0.10119 0.11293 0.13800 0.17088 Eigenvalues --- 0.17113 0.17470 0.17470 0.17745 0.17745 Eigenvalues --- 0.18313 0.20242 0.20856 0.25091 0.30459 Eigenvalues --- 2.58310 2.58675 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.75360396D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08328 -0.08328 Iteration 1 RMS(Cart)= 0.00145137 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.32608 0.00018 -0.00002 0.00097 0.00095 4.32703 R2 4.32608 0.00018 -0.00002 0.00097 0.00095 4.32703 R3 4.51256 0.00018 0.00097 0.00189 0.00286 4.51542 R4 4.51234 0.00019 0.00097 0.00189 0.00286 4.51521 R5 4.10116 0.00007 -0.00029 0.00025 -0.00004 4.10112 R6 4.51232 0.00019 0.00097 0.00189 0.00286 4.51519 R7 4.51249 0.00018 0.00097 0.00189 0.00286 4.51535 R8 4.10117 0.00007 -0.00029 0.00025 -0.00004 4.10112 A1 1.96605 -0.00011 -0.00047 -0.00053 -0.00100 1.96505 A2 1.96609 -0.00011 -0.00047 -0.00053 -0.00100 1.96509 A3 2.15454 0.00028 0.00058 0.00199 0.00258 2.15712 A4 1.51179 -0.00006 0.00106 -0.00125 -0.00019 1.51160 A5 1.87857 -0.00007 -0.00029 -0.00039 -0.00068 1.87788 A6 1.87861 -0.00007 -0.00029 -0.00039 -0.00068 1.87793 A7 1.96610 -0.00011 -0.00047 -0.00053 -0.00100 1.96510 A8 1.96606 -0.00010 -0.00047 -0.00053 -0.00100 1.96506 A9 2.15455 0.00028 0.00058 0.00199 0.00257 2.15712 A10 1.51181 -0.00006 0.00106 -0.00125 -0.00019 1.51162 A11 1.87859 -0.00007 -0.00029 -0.00039 -0.00068 1.87791 A12 1.87855 -0.00007 -0.00029 -0.00039 -0.00068 1.87786 A13 1.62979 0.00006 -0.00106 0.00125 0.00019 1.62998 A14 1.62980 0.00006 -0.00106 0.00125 0.00019 1.62999 D1 -1.97488 0.00015 0.00011 0.00117 0.00128 -1.97360 D2 0.00016 0.00000 0.00000 0.00000 -0.00001 0.00016 D3 1.87533 -0.00009 0.00002 -0.00083 -0.00081 1.87452 D4 1.97484 -0.00015 -0.00011 -0.00117 -0.00128 1.97356 D5 -0.00016 0.00000 0.00000 0.00000 0.00001 -0.00016 D6 -1.87528 0.00009 -0.00002 0.00083 0.00081 -1.87448 D7 -1.97519 0.00015 0.00011 0.00117 0.00129 -1.97390 D8 -0.00016 0.00000 0.00000 0.00000 0.00001 -0.00016 D9 1.87494 -0.00009 0.00002 -0.00082 -0.00080 1.87414 D10 1.97523 -0.00015 -0.00011 -0.00117 -0.00129 1.97394 D11 0.00016 0.00000 0.00000 0.00000 -0.00001 0.00016 D12 -1.87499 0.00009 -0.00002 0.00082 0.00080 -1.87419 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.003115 0.001800 NO RMS Displacement 0.001451 0.001200 NO Predicted change in Energy=-2.811704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.657586 2.755679 1.981703 2 35 0 2.480136 -1.381741 -1.973092 3 13 0 1.640957 -0.542574 -0.014878 4 13 0 -0.818075 1.916181 0.023774 5 17 0 -0.747381 -0.472030 0.004615 6 17 0 1.570227 1.845642 0.004661 7 17 0 2.294021 -1.195725 1.948982 8 17 0 -1.470801 2.568999 -1.940313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.062534 0.000000 3 Al 5.073973 2.289765 0.000000 4 Al 2.289765 5.073653 3.477615 0.000000 5 Cl 3.893001 3.893041 2.389459 2.389333 0.000000 6 Cl 3.893024 3.892999 2.389344 2.389420 3.277638 7 Cl 5.588369 3.930891 2.170217 4.803699 3.681633 8 Cl 3.930896 5.587425 4.803355 2.170221 3.681567 6 7 8 6 Cl 0.000000 7 Cl 3.681600 0.000000 8 Cl 3.681578 6.593454 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 35 0 -3.437846 -0.807299 0.000011 2 35 0 3.437578 0.807610 -0.000007 3 13 0 1.631907 -0.600431 0.000047 4 13 0 -1.631838 0.600308 -0.000043 5 17 0 -0.000072 -0.000225 -1.638828 6 17 0 -0.000022 -0.000243 1.638810 7 17 0 1.796623 -2.764388 -0.000015 8 17 0 -1.796030 2.764309 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5989921 0.2085398 0.1747830 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.3817873040 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. DSYEVD returned Info= 11874 IAlg= 4 N= 124 NDim= 124 NE2= 7156022 trying DSYEV. SCF Done: E(RB3LYP) = -7438.22903223 A.U. after 7 cycles Convg = 0.3728D-08 -V/T = 1.9993 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 35 0.000042948 -0.000042981 0.000067310 2 35 -0.000042821 0.000042888 -0.000067333 3 13 0.000070390 -0.000078335 0.000049386 4 13 -0.000074939 0.000079006 -0.000048008 5 17 0.000057453 0.000048450 -0.000000822 6 17 -0.000052720 -0.000049290 -0.000000694 7 17 -0.000030395 0.000030443 0.000073498 8 17 0.000030084 -0.000030181 -0.000073336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079006 RMS 0.000053785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159338 RMS 0.000063158 Search for a local minimum. Step number 12 out of a maximum of 44 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 7 8 9 10 11 12 DE= -3.74D-06 DEPred=-2.81D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 7.94D-03 DXNew= 2.4000D+00 2.3815D-02 Trust test= 1.33D+00 RLast= 7.94D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05679 0.10119 0.12008 0.14025 0.17054 Eigenvalues --- 0.17088 0.17467 0.17467 0.17740 0.17740 Eigenvalues --- 0.17917 0.20251 0.20860 0.24452 0.30459 Eigenvalues --- 2.58331 2.58735 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.93153479D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48997 -0.51726 0.02729 Iteration 1 RMS(Cart)= 0.00103967 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.32703 0.00003 0.00047 -0.00063 -0.00015 4.32687 R2 4.32703 0.00003 0.00047 -0.00063 -0.00015 4.32688 R3 4.51542 -0.00003 0.00108 -0.00025 0.00084 4.51626 R4 4.51521 -0.00002 0.00108 -0.00024 0.00084 4.51605 R5 4.10112 0.00005 0.00007 0.00013 0.00020 4.10132 R6 4.51519 -0.00002 0.00108 -0.00024 0.00084 4.51603 R7 4.51535 -0.00003 0.00108 -0.00024 0.00084 4.51619 R8 4.10112 0.00005 0.00007 0.00013 0.00020 4.10133 A1 1.96505 -0.00006 -0.00033 -0.00042 -0.00075 1.96429 A2 1.96509 -0.00006 -0.00034 -0.00042 -0.00075 1.96434 A3 2.15712 0.00016 0.00107 0.00073 0.00181 2.15893 A4 1.51160 -0.00005 -0.00044 0.00001 -0.00043 1.51117 A5 1.87788 -0.00003 -0.00024 -0.00008 -0.00032 1.87756 A6 1.87793 -0.00003 -0.00024 -0.00008 -0.00032 1.87761 A7 1.96510 -0.00006 -0.00033 -0.00042 -0.00075 1.96434 A8 1.96506 -0.00006 -0.00033 -0.00042 -0.00075 1.96431 A9 2.15712 0.00016 0.00107 0.00073 0.00180 2.15892 A10 1.51162 -0.00005 -0.00044 0.00001 -0.00043 1.51119 A11 1.87791 -0.00003 -0.00024 -0.00008 -0.00032 1.87759 A12 1.87786 -0.00003 -0.00024 -0.00008 -0.00032 1.87755 A13 1.62998 0.00005 0.00044 -0.00001 0.00043 1.63041 A14 1.62999 0.00005 0.00044 -0.00001 0.00043 1.63042 D1 -1.97360 0.00010 0.00059 0.00049 0.00108 -1.97252 D2 0.00016 0.00000 0.00000 0.00000 -0.00001 0.00015 D3 1.87452 -0.00005 -0.00040 -0.00009 -0.00049 1.87403 D4 1.97356 -0.00010 -0.00059 -0.00049 -0.00108 1.97248 D5 -0.00016 0.00000 0.00000 0.00000 0.00001 -0.00015 D6 -1.87448 0.00005 0.00040 0.00009 0.00049 -1.87399 D7 -1.97390 0.00010 0.00059 0.00050 0.00109 -1.97281 D8 -0.00016 0.00000 0.00000 0.00000 0.00001 -0.00015 D9 1.87414 -0.00005 -0.00040 -0.00008 -0.00047 1.87367 D10 1.97394 -0.00010 -0.00059 -0.00050 -0.00109 1.97284 D11 0.00016 0.00000 0.00000 0.00000 -0.00001 0.00015 D12 -1.87419 0.00005 0.00040 0.00008 0.00048 -1.87371 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002180 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-6.366839D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.656586 2.754679 1.982525 2 35 0 2.479148 -1.380752 -1.973905 3 13 0 1.641438 -0.543057 -0.014527 4 13 0 -0.818555 1.916662 0.023422 5 17 0 -0.747330 -0.471981 0.004607 6 17 0 1.570178 1.845592 0.004653 7 17 0 2.293473 -1.195177 1.950136 8 17 0 -1.470267 2.568464 -1.941457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.061120 0.000000 3 Al 5.073484 2.289684 0.000000 4 Al 2.289684 5.073175 3.478969 0.000000 5 Cl 3.892331 3.892368 2.389902 2.389779 0.000000 6 Cl 3.892354 3.892327 2.389789 2.389864 3.277497 7 Cl 5.586177 3.932812 2.170325 4.804215 3.681654 8 Cl 3.932814 5.585269 4.803887 2.170328 3.681590 6 7 8 6 Cl 0.000000 7 Cl 3.681622 0.000000 8 Cl 3.681602 6.593574 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 35 0 -3.437135 -0.807220 0.000011 2 35 0 3.436876 0.807521 -0.000007 3 13 0 1.632183 -0.601640 0.000046 4 13 0 -1.632114 0.601520 -0.000042 5 17 0 -0.000069 -0.000215 -1.638757 6 17 0 -0.000020 -0.000234 1.638740 7 17 0 1.794402 -2.765893 -0.000015 8 17 0 -1.793832 2.765815 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5985502 0.2086507 0.1748213 Standard basis: 3-21G (6D, 7F) There are 124 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. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.3816506381 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. SCF Done: E(RB3LYP) = -7438.22903312 A.U. after 7 cycles Convg = 0.2335D-08 -V/T = 1.9993 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 35 0.000006317 -0.000006345 0.000053982 2 35 -0.000006139 0.000006202 -0.000053980 3 13 -0.000051888 0.000044139 0.000086327 4 13 0.000047437 -0.000043427 -0.000085107 5 17 0.000080176 0.000071419 -0.000000756 6 17 -0.000075647 -0.000072219 -0.000000640 7 17 -0.000018796 0.000018849 0.000009247 8 17 0.000018541 -0.000018618 -0.000009073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086327 RMS 0.000047210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078335 RMS 0.000037087 Search for a local minimum. Step number 13 out of a maximum of 44 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 7 8 9 10 11 12 13 DE= -8.89D-07 DEPred=-6.37D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.31D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05222 0.10119 0.11736 0.12842 0.16283 Eigenvalues --- 0.17088 0.17462 0.17463 0.17733 0.17733 Eigenvalues --- 0.17784 0.20260 0.20864 0.23169 0.30459 Eigenvalues --- 2.58320 2.58778 2.84101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.14063145D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45914 -0.55972 0.09651 0.00407 Iteration 1 RMS(Cart)= 0.00056446 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.32687 0.00004 -0.00016 0.00039 0.00023 4.32710 R2 4.32688 0.00004 -0.00016 0.00039 0.00023 4.32711 R3 4.51626 -0.00008 0.00005 -0.00027 -0.00022 4.51604 R4 4.51605 -0.00007 0.00005 -0.00027 -0.00022 4.51583 R5 4.10132 -0.00001 0.00011 -0.00009 0.00002 4.10134 R6 4.51603 -0.00007 0.00005 -0.00027 -0.00022 4.51581 R7 4.51619 -0.00007 0.00005 -0.00027 -0.00022 4.51597 R8 4.10133 -0.00001 0.00011 -0.00009 0.00002 4.10135 A1 1.96429 -0.00003 -0.00022 -0.00017 -0.00039 1.96390 A2 1.96434 -0.00003 -0.00022 -0.00017 -0.00039 1.96394 A3 2.15893 0.00007 0.00054 0.00021 0.00076 2.15968 A4 1.51117 -0.00001 -0.00023 0.00010 -0.00013 1.51103 A5 1.87756 -0.00001 -0.00006 -0.00001 -0.00007 1.87749 A6 1.87761 -0.00001 -0.00006 -0.00001 -0.00007 1.87753 A7 1.96434 -0.00003 -0.00022 -0.00017 -0.00039 1.96396 A8 1.96431 -0.00003 -0.00022 -0.00017 -0.00039 1.96392 A9 2.15892 0.00006 0.00054 0.00021 0.00075 2.15968 A10 1.51119 -0.00001 -0.00023 0.00010 -0.00013 1.51105 A11 1.87759 -0.00001 -0.00006 -0.00001 -0.00007 1.87752 A12 1.87755 -0.00001 -0.00006 -0.00001 -0.00007 1.87747 A13 1.63041 0.00001 0.00023 -0.00010 0.00013 1.63055 A14 1.63042 0.00001 0.00023 -0.00010 0.00013 1.63056 D1 -1.97252 0.00004 0.00036 0.00016 0.00052 -1.97200 D2 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00015 D3 1.87403 -0.00001 -0.00014 0.00002 -0.00013 1.87390 D4 1.97248 -0.00004 -0.00036 -0.00016 -0.00052 1.97196 D5 -0.00015 0.00000 0.00000 0.00000 0.00001 -0.00015 D6 -1.87399 0.00001 0.00014 -0.00002 0.00013 -1.87386 D7 -1.97281 0.00004 0.00037 0.00016 0.00053 -1.97228 D8 -0.00015 0.00000 0.00000 0.00000 0.00001 -0.00015 D9 1.87367 -0.00001 -0.00014 0.00003 -0.00011 1.87355 D10 1.97284 -0.00004 -0.00037 -0.00016 -0.00053 1.97231 D11 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00015 D12 -1.87371 0.00001 0.00014 -0.00002 0.00012 -1.87360 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001130 0.001800 YES RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-1.476068D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2897 -DE/DX = 0.0 ! ! R2 R(2,3) 2.2897 -DE/DX = 0.0 ! ! R3 R(3,5) 2.3899 -DE/DX = -0.0001 ! ! R4 R(3,6) 2.3898 -DE/DX = -0.0001 ! ! R5 R(3,7) 2.1703 -DE/DX = 0.0 ! ! R6 R(4,5) 2.3898 -DE/DX = -0.0001 ! ! R7 R(4,6) 2.3899 -DE/DX = -0.0001 ! ! R8 R(4,8) 2.1703 -DE/DX = 0.0 ! ! A1 A(2,3,5) 112.5457 -DE/DX = 0.0 ! ! A2 A(2,3,6) 112.5481 -DE/DX = 0.0 ! ! A3 A(2,3,7) 123.6973 -DE/DX = 0.0001 ! ! A4 A(5,3,6) 86.5834 -DE/DX = 0.0 ! ! A5 A(5,3,7) 107.5764 -DE/DX = 0.0 ! ! A6 A(6,3,7) 107.5791 -DE/DX = 0.0 ! ! A7 A(1,4,5) 112.5487 -DE/DX = 0.0 ! ! A8 A(1,4,6) 112.5465 -DE/DX = 0.0 ! ! A9 A(1,4,8) 123.6972 -DE/DX = 0.0001 ! ! A10 A(5,4,6) 86.5845 -DE/DX = 0.0 ! ! A11 A(5,4,8) 107.5779 -DE/DX = 0.0 ! ! A12 A(6,4,8) 107.5754 -DE/DX = 0.0 ! ! A13 A(3,5,4) 93.4157 -DE/DX = 0.0 ! ! A14 A(3,6,4) 93.4164 -DE/DX = 0.0 ! ! D1 D(2,3,5,4) -113.017 -DE/DX = 0.0 ! ! D2 D(6,3,5,4) 0.0087 -DE/DX = 0.0 ! ! D3 D(7,3,5,4) 107.3741 -DE/DX = 0.0 ! ! D4 D(2,3,6,4) 113.0147 -DE/DX = 0.0 ! ! D5 D(5,3,6,4) -0.0087 -DE/DX = 0.0 ! ! D6 D(7,3,6,4) -107.3715 -DE/DX = 0.0 ! ! D7 D(1,4,5,3) -113.0336 -DE/DX = 0.0 ! ! D8 D(6,4,5,3) -0.0087 -DE/DX = 0.0 ! ! D9 D(8,4,5,3) 107.3533 -DE/DX = 0.0 ! ! D10 D(1,4,6,3) 113.0356 -DE/DX = 0.0 ! ! D11 D(5,4,6,3) 0.0087 -DE/DX = 0.0 ! ! D12 D(8,4,6,3) -107.3558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.656586 2.754679 1.982525 2 35 0 2.479148 -1.380752 -1.973905 3 13 0 1.641438 -0.543057 -0.014527 4 13 0 -0.818555 1.916662 0.023422 5 17 0 -0.747330 -0.471981 0.004607 6 17 0 1.570178 1.845592 0.004653 7 17 0 2.293473 -1.195177 1.950136 8 17 0 -1.470267 2.568464 -1.941457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.061120 0.000000 3 Al 5.073484 2.289684 0.000000 4 Al 2.289684 5.073175 3.478969 0.000000 5 Cl 3.892331 3.892368 2.389902 2.389779 0.000000 6 Cl 3.892354 3.892327 2.389789 2.389864 3.277497 7 Cl 5.586177 3.932812 2.170325 4.804215 3.681654 8 Cl 3.932814 5.585269 4.803887 2.170328 3.681590 6 7 8 6 Cl 0.000000 7 Cl 3.681622 0.000000 8 Cl 3.681602 6.593574 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 35 0 -3.437135 -0.807220 0.000011 2 35 0 3.436876 0.807521 -0.000007 3 13 0 1.632183 -0.601640 0.000046 4 13 0 -1.632114 0.601520 -0.000042 5 17 0 -0.000069 -0.000215 -1.638757 6 17 0 -0.000020 -0.000234 1.638740 7 17 0 1.794402 -2.765893 -0.000015 8 17 0 -1.793832 2.765815 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5985502 0.2086507 0.1748213 ********************************************************************** 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) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57320-479.57319-100.89824-100.89792-100.84108 Alpha occ. eigenvalues -- -100.84103 -62.12676 -62.12676 -55.79782 -55.79761 Alpha occ. eigenvalues -- -55.72988 -55.72988 -55.72730 -55.72722 -55.72722 Alpha occ. eigenvalues -- -55.72720 -9.46385 -9.46265 -9.40807 -9.40791 Alpha occ. eigenvalues -- -8.64448 -8.64448 -7.23130 -7.23110 -7.22899 Alpha occ. eigenvalues -- -7.22867 -7.22472 -7.22427 -7.17761 -7.17761 Alpha occ. eigenvalues -- -7.17039 -7.17037 -7.17035 -7.17030 -6.43560 Alpha occ. eigenvalues -- -6.43560 -6.42527 -6.42527 -6.42509 -6.42509 Alpha occ. eigenvalues -- -4.25697 -4.25646 -2.80614 -2.80585 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80505 -2.80501 -2.52813 -2.52812 Alpha occ. eigenvalues -- -2.52471 -2.52469 -2.52467 -2.52461 -2.51655 Alpha occ. eigenvalues -- -2.51655 -2.51655 -2.51654 -0.91160 -0.88663 Alpha occ. eigenvalues -- -0.84301 -0.84113 -0.80272 -0.80206 -0.51805 Alpha occ. eigenvalues -- -0.49911 -0.46015 -0.43227 -0.43162 -0.41201 Alpha occ. eigenvalues -- -0.40085 -0.39749 -0.39575 -0.37693 -0.35705 Alpha occ. eigenvalues -- -0.35221 -0.34960 -0.34889 -0.33066 -0.32726 Alpha occ. eigenvalues -- -0.32725 -0.32617 Alpha virt. eigenvalues -- -0.10330 -0.08114 -0.05931 -0.00449 -0.00027 Alpha virt. eigenvalues -- 0.00298 0.02630 0.03980 0.12336 0.14905 Alpha virt. eigenvalues -- 0.16015 0.17524 0.17793 0.19369 0.20665 Alpha virt. eigenvalues -- 0.26052 0.48948 0.51257 0.52218 0.54328 Alpha virt. eigenvalues -- 0.55523 0.55990 0.57621 0.58442 0.63583 Alpha virt. eigenvalues -- 0.63712 0.64250 0.64688 0.65847 0.67367 Alpha virt. eigenvalues -- 0.68548 0.68863 0.73037 0.73415 0.76469 Alpha virt. eigenvalues -- 0.76496 0.86634 0.86845 0.96464 0.99107 Alpha virt. eigenvalues -- 24.47623 24.61885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.896332 0.000000 -0.004915 0.341455 -0.015074 -0.015072 2 Br 0.000000 34.896332 0.341452 -0.004916 -0.015072 -0.015074 3 Al -0.004915 0.341452 11.393414 -0.077728 0.079499 0.079499 4 Al 0.341455 -0.004916 -0.077728 11.393420 0.079502 0.079497 5 Cl -0.015074 -0.015072 0.079499 0.079502 17.350753 -0.045852 6 Cl -0.015072 -0.015074 0.079499 0.079497 -0.045852 17.350758 7 Cl 0.000011 -0.016210 0.259000 -0.002724 -0.019010 -0.019013 8 Cl -0.016210 0.000011 -0.002723 0.258994 -0.019015 -0.019013 7 8 1 Br 0.000011 -0.016210 2 Br -0.016210 0.000011 3 Al 0.259000 -0.002723 4 Al -0.002724 0.258994 5 Cl -0.019010 -0.019015 6 Cl -0.019013 -0.019013 7 Cl 17.148187 -0.000001 8 Cl -0.000001 17.148205 Mulliken atomic charges: 1 1 Br -0.186528 2 Br -0.186523 3 Al 0.932502 4 Al 0.932501 5 Cl -0.395732 6 Cl -0.395730 7 Cl -0.350241 8 Cl -0.350248 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.186528 2 Br -0.186523 3 Al 0.932502 4 Al 0.932501 5 Cl -0.395732 6 Cl -0.395730 7 Cl -0.350241 8 Cl -0.350248 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5313.4003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.3088 YY= -129.4547 ZZ= -116.5427 XY= 4.4181 XZ= 0.0006 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1266 YY= -8.0193 ZZ= 4.8927 XY= 4.4181 XZ= 0.0006 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0089 YYY= 0.0098 ZZZ= 0.0004 XYY= -0.0063 XXY= 0.0074 XXZ= 0.0000 XZZ= -0.0019 YZZ= 0.0039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3669.0252 YYYY= -1646.0826 ZZZZ= -576.6526 XXXY= 199.0980 XXXZ= -0.0003 YYYX= 246.3324 YYYZ= -0.0005 ZZZX= -0.0018 ZZZY= -0.0004 XXYY= -900.5504 XXZZ= -684.7083 YYZZ= -351.0766 XXYZ= -0.0023 YYXZ= -0.0002 ZZXY= 46.6416 N-N= 1.607381650638D+03 E-N=-2.099429466896D+04 KE= 7.443285516977D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\26-Feb-201 3\0\\# opt b3lyp/3-21g geom=connectivity\\Al2Br2Cl4 Isomer 3 3-21G Opt imisation TF\\0,1\Br,-1.6565864657,2.7546790756,1.9825245216\Br,2.4791 476421,-1.3807515901,-1.9739054276\Al,1.6414383317,-0.5430568563,-0.01 45270461\Al,-0.818555284,1.916662356,0.0234220664\Cl,-0.7473298378,-0. 4719807759,0.0046065394\Cl,1.5701777207,1.8455923667,0.0046525164\Cl,2 .2934725162,-1.1951769826,1.9501356247\Cl,-1.4702668032,2.5684637166,- 1.9414574548\\Version=EM64L-G09RevC.01\State=1-A\HF=-7438.2290331\RMSD =2.335e-09\RMSF=4.721e-05\Dipole=-0.0000041,0.0000363,0.0000656\Quadru pole=1.3633737,1.362467,-2.7258407,2.2746949,-3.6833487,3.683388\PG=C0 1 [X(Al2Br2Cl4)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 6 minutes 48.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 14:10:14 2013.