Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80284/Gau-1485.inp" -scrdir="/home/scan-user-1/run/80284/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1489. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424804.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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- AlCl2Br Isomer 4 Optimisation 3-21G ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.23315 -0.01387 0.42779 Al -1.24848 2.75647 -0.2835 Br -2.36058 1.23017 -1.33787 Cl -2.05122 1.66301 1.22221 Cl -5.47315 -0.01384 0.42779 Cl -2.48651 -2.12577 0.42779 Cl -2.06146 4.81764 -0.61258 Br 1.12552 2.78317 -0.55833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3295 estimate D2E/DX2 ! ! R2 R(1,4) 2.2 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,6) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.1629 estimate D2E/DX2 ! ! R6 R(2,4) 2.0266 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 70.4521 estimate D2E/DX2 ! ! A2 A(3,1,5) 111.9976 estimate D2E/DX2 ! ! A3 A(3,1,6) 112.2497 estimate D2E/DX2 ! ! A4 A(4,1,5) 122.4955 estimate D2E/DX2 ! ! A5 A(4,1,6) 122.6534 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 77.16 estimate D2E/DX2 ! ! A8 A(3,2,7) 113.0237 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5523 estimate D2E/DX2 ! ! A10 A(4,2,7) 117.5073 estimate D2E/DX2 ! ! A11 A(4,2,8) 119.0063 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(1,3,2) 101.5349 estimate D2E/DX2 ! ! A14 A(1,4,2) 110.8407 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.7893 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 118.9156 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -117.4635 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.8831 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -105.071 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 103.5762 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.8281 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -115.5267 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 115.4062 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.9193 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 110.4056 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -113.6686 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.233152 -0.013871 0.427792 2 13 0 -1.248480 2.756475 -0.283504 3 35 0 -2.360582 1.230169 -1.337872 4 17 0 -2.051218 1.663013 1.222205 5 17 0 -5.473152 -0.013843 0.427792 6 17 0 -2.486511 -2.125772 0.427792 7 17 0 -2.061456 4.817635 -0.612578 8 35 0 1.125516 2.783172 -0.558334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.481333 0.000000 3 Br 2.329502 2.162885 0.000000 4 Cl 2.200000 2.026625 2.614776 0.000000 5 Cl 2.240000 5.101809 3.788565 3.892630 0.000000 6 Cl 2.240000 5.086747 3.794175 3.895570 3.657905 7 Cl 5.079241 2.240000 3.672252 3.649408 6.005432 8 Br 5.271990 2.390000 3.895173 3.810081 7.234511 6 7 8 6 Cl 0.000000 7 Cl 7.033771 0.000000 8 Br 6.173889 3.781371 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.127562 -0.173609 -0.336700 2 13 0 -1.296394 0.437928 -0.187603 3 35 0 0.381749 0.208587 1.157504 4 17 0 0.256361 0.130181 -1.453087 5 17 0 3.713514 1.401893 -0.194749 6 17 0 3.054837 -2.193653 -0.058887 7 17 0 -2.192116 2.490204 -0.128919 8 35 0 -3.037729 -1.194952 -0.071165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6634240 0.2439682 0.2053035 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1731.7783779256 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.09603777 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.9991 ********************************************************************** 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 -- -479.62841-479.55684-100.92178-100.85031-100.84962 Alpha occ. eigenvalues -- -100.82844 -62.18572 -62.10997 -55.82315 -55.79337 Alpha occ. eigenvalues -- -55.78836 -55.78618 -55.78560 -55.71319 -55.71050 Alpha occ. eigenvalues -- -55.71049 -9.49922 -9.41613 -9.41537 -9.39441 Alpha occ. eigenvalues -- -8.70967 -8.62706 -7.26854 -7.26098 -7.25946 Alpha occ. eigenvalues -- -7.18638 -7.18569 -7.17882 -7.17854 -7.17809 Alpha occ. eigenvalues -- -7.17783 -7.16426 -7.15721 -7.15701 -6.49972 Alpha occ. eigenvalues -- -6.49311 -6.48890 -6.41804 -6.40804 -6.40770 Alpha occ. eigenvalues -- -4.28257 -4.26110 -2.83252 -2.83148 -2.82988 Alpha occ. eigenvalues -- -2.81146 -2.80968 -2.80685 -2.59248 -2.59196 Alpha occ. eigenvalues -- -2.58772 -2.58291 -2.58266 -2.51036 -2.50734 Alpha occ. eigenvalues -- -2.50718 -2.49928 -2.49927 -1.00378 -0.88761 Alpha occ. eigenvalues -- -0.84878 -0.83792 -0.82423 -0.77991 -0.60356 Alpha occ. eigenvalues -- -0.52658 -0.49737 -0.48477 -0.44996 -0.41445 Alpha occ. eigenvalues -- -0.40818 -0.39716 -0.36834 -0.36643 -0.36528 Alpha occ. eigenvalues -- -0.35894 -0.35070 -0.34432 -0.34049 -0.33723 Alpha occ. eigenvalues -- -0.31237 -0.30794 Alpha virt. eigenvalues -- -0.12974 -0.06953 -0.04557 -0.02444 0.00350 Alpha virt. eigenvalues -- 0.02638 0.02829 0.04007 0.11749 0.14187 Alpha virt. eigenvalues -- 0.15160 0.16031 0.17216 0.18978 0.19624 Alpha virt. eigenvalues -- 0.20293 0.49383 0.51420 0.51832 0.53873 Alpha virt. eigenvalues -- 0.55236 0.56948 0.57770 0.58133 0.59824 Alpha virt. eigenvalues -- 0.62121 0.63040 0.65103 0.67094 0.67646 Alpha virt. eigenvalues -- 0.68326 0.69246 0.71724 0.74714 0.76525 Alpha virt. eigenvalues -- 0.77425 0.79278 0.87551 0.90171 0.97360 Alpha virt. eigenvalues -- 24.41031 25.01964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.315789 -0.078443 0.139773 0.039286 0.285231 0.284127 2 Al -0.078443 11.604087 0.090365 -0.036527 -0.004564 -0.004155 3 Br 0.139773 0.090365 35.327690 -0.272260 -0.017410 -0.017355 4 Cl 0.039286 -0.036527 -0.272260 17.711508 -0.009609 -0.009583 5 Cl 0.285231 -0.004564 -0.017410 -0.009609 17.106794 -0.025633 6 Cl 0.284127 -0.004155 -0.017355 -0.009583 -0.025633 17.108448 7 Cl -0.004769 0.273660 -0.024152 -0.018012 0.000006 0.000000 8 Br -0.005353 0.349345 -0.018710 -0.016611 0.000000 0.000004 7 8 1 Al -0.004769 -0.005353 2 Al 0.273660 0.349345 3 Br -0.024152 -0.018710 4 Cl -0.018012 -0.016611 5 Cl 0.000006 0.000000 6 Cl 0.000000 0.000004 7 Cl 17.154491 -0.024941 8 Br -0.024941 34.923776 Mulliken charges: 1 1 Al 1.024361 2 Al 0.806232 3 Br -0.207941 4 Cl -0.388191 5 Cl -0.334814 6 Cl -0.335853 7 Cl -0.356283 8 Br -0.207510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.024361 2 Al 0.806232 3 Br -0.207941 4 Cl -0.388191 5 Cl -0.334814 6 Cl -0.335853 7 Cl -0.356283 8 Br -0.207510 Electronic spatial extent (au): = 4729.1287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4950 Y= -1.0151 Z= -0.7203 Tot= 1.3395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.1780 YY= -128.4516 ZZ= -113.1683 XY= 4.3679 XZ= -1.6589 YZ= 0.5168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5787 YY= -2.8524 ZZ= 12.4310 XY= 4.3679 XZ= -1.6589 YZ= 0.5168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -106.0973 YYY= -38.5053 ZZZ= 31.0920 XYY= -28.9317 XXY= -19.5038 XXZ= 9.4213 XZZ= -21.0135 YZZ= -9.6523 YYZ= 12.5347 XYZ= 0.8878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4132.8948 YYYY= -1404.2575 ZZZZ= -474.5499 XXXY= 127.1032 XXXZ= 20.0256 YYYX= 164.2530 YYYZ= 9.7529 ZZZX= 14.1122 ZZZY= 9.4880 XXYY= -959.7653 XXZZ= -698.6096 YYZZ= -304.0683 XXYZ= 7.6605 YYXZ= 8.0512 ZZXY= 30.7511 N-N= 1.731778377926D+03 E-N=-2.124198187562D+04 KE= 7.444469477127D+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 13 -0.042141889 -0.058902007 -0.000275885 2 13 0.091788183 0.120677191 -0.040683577 3 35 -0.042056837 -0.058492486 -0.168213286 4 17 -0.008612771 -0.009907822 0.191748856 5 17 0.018952996 0.005801204 0.003881094 6 17 -0.000611303 0.019790181 0.003849154 7 17 0.001536098 -0.014916422 0.005162179 8 35 -0.018854477 -0.004049839 0.004531466 ------------------------------------------------------------------- Cartesian Forces: Max 0.191748856 RMS 0.065119507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121239545 RMS 0.044706458 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 --- 0.02452 0.08882 0.09513 0.09744 0.11002 Eigenvalues --- 0.12639 0.12945 0.13487 0.15405 0.17088 Eigenvalues --- 0.17088 0.17088 0.17252 0.18630 0.19233 Eigenvalues --- 0.19884 0.25000 0.31219 RFO step: Lambda=-1.75563325D-01 EMin= 2.45211481D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.05632176 RMS(Int)= 0.00172048 Iteration 2 RMS(Cart)= 0.00269334 RMS(Int)= 0.00048571 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00048571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40212 0.06387 0.00000 0.09748 0.09776 4.49989 R2 4.15740 0.05354 0.00000 0.06888 0.06882 4.22621 R3 4.23299 -0.01895 0.00000 -0.02463 -0.02463 4.20835 R4 4.23299 -0.01886 0.00000 -0.02451 -0.02451 4.20848 R5 4.08726 0.11669 0.00000 0.15895 0.15897 4.24623 R6 3.82977 0.12124 0.00000 0.11442 0.11414 3.94391 R7 4.23299 -0.01504 0.00000 -0.01954 -0.01954 4.21344 R8 4.51645 -0.01930 0.00000 -0.03286 -0.03286 4.48359 A1 1.22962 0.08707 0.00000 0.09494 0.09560 1.32522 A2 1.95473 -0.02113 0.00000 -0.01336 -0.01299 1.94174 A3 1.95913 -0.02178 0.00000 -0.01402 -0.01363 1.94549 A4 2.13795 -0.01903 0.00000 -0.02174 -0.02288 2.11507 A5 2.14071 -0.01958 0.00000 -0.02255 -0.02367 2.11703 A6 1.91063 0.01495 0.00000 0.00968 0.00865 1.91928 A7 1.34670 0.07246 0.00000 0.08303 0.08265 1.42935 A8 1.97264 -0.01617 0.00000 -0.01450 -0.01422 1.95842 A9 2.05168 -0.01812 0.00000 -0.01675 -0.01654 2.03514 A10 2.05089 -0.01859 0.00000 -0.02072 -0.02102 2.02987 A11 2.07705 -0.02135 0.00000 -0.02275 -0.02293 2.05412 A12 1.91063 0.01156 0.00000 0.00629 0.00564 1.91627 A13 1.77212 -0.07222 0.00000 -0.09102 -0.09059 1.68152 A14 1.93454 -0.08731 0.00000 -0.08695 -0.08765 1.84688 D1 0.01378 0.00007 0.00000 -0.00016 -0.00017 0.01361 D2 2.07547 0.00654 0.00000 0.00401 0.00422 2.07969 D3 -2.05012 -0.00629 0.00000 -0.00400 -0.00419 -2.05431 D4 -0.01541 0.00026 0.00000 0.00027 0.00028 -0.01514 D5 -1.83383 -0.02762 0.00000 -0.04197 -0.04124 -1.87507 D6 1.80775 0.02761 0.00000 0.04206 0.04130 1.84905 D7 -0.01445 -0.00001 0.00000 0.00015 0.00016 -0.01429 D8 -2.01632 -0.00698 0.00000 -0.00824 -0.00808 -2.02440 D9 2.01422 0.00986 0.00000 0.01341 0.01317 2.02739 D10 0.01604 -0.00026 0.00000 -0.00031 -0.00033 0.01572 D11 1.92694 0.01674 0.00000 0.02368 0.02303 1.94997 D12 -1.98389 -0.01610 0.00000 -0.02305 -0.02248 -2.00638 Item Value Threshold Converged? Maximum Force 0.121240 0.000450 NO RMS Force 0.044706 0.000300 NO Maximum Displacement 0.243594 0.001800 NO RMS Displacement 0.057785 0.001200 NO Predicted change in Energy=-6.954994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.223465 -0.000327 0.408508 2 13 0 -1.254711 2.746176 -0.286174 3 35 0 -2.380854 1.201174 -1.466776 4 17 0 -2.046568 1.670204 1.317239 5 17 0 -5.450211 0.008346 0.438587 6 17 0 -2.470666 -2.096044 0.439006 7 17 0 -2.066528 4.799684 -0.595095 8 35 0 1.103969 2.767766 -0.542003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.449906 0.000000 3 Br 2.381237 2.247009 0.000000 4 Cl 2.236416 2.087028 2.842970 0.000000 5 Cl 2.226966 5.061937 3.804496 3.888263 0.000000 6 Cl 2.227031 5.044950 3.809425 3.890472 3.647759 7 Cl 5.038435 2.229658 3.715899 3.667568 5.956066 8 Br 5.224223 2.372612 3.931083 3.819333 7.178665 6 7 8 6 Cl 0.000000 7 Cl 6.984536 0.000000 8 Br 6.115312 3.766107 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.102253 -0.175353 -0.338226 2 13 0 -1.290161 0.435211 -0.194717 3 35 0 0.395545 0.218001 1.275067 4 17 0 0.253273 0.114620 -1.562458 5 17 0 3.680026 1.393391 -0.243103 6 17 0 3.016532 -2.189938 -0.082866 7 17 0 -2.175302 2.481440 -0.165589 8 35 0 -3.016236 -1.188569 -0.079451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6370676 0.2435724 0.2083598 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1714.0888375897 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002299 -0.000859 0.000551 Ang= 0.29 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.15745692 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.032597914 -0.045294525 -0.003501137 2 13 0.065006045 0.084797324 -0.035012539 3 35 -0.024378820 -0.034076473 -0.095042661 4 17 -0.009028335 -0.010746659 0.118751475 5 17 0.015656463 0.005694387 0.003325760 6 17 0.000372742 0.016619917 0.003290016 7 17 0.000264325 -0.012779897 0.004430677 8 35 -0.015294507 -0.004214074 0.003758410 ------------------------------------------------------------------- Cartesian Forces: Max 0.118751475 RMS 0.041773651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082567910 RMS 0.026521010 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= -6.14D-02 DEPred=-6.95D-02 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2383D-01 Trust test= 8.83D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11263960 RMS(Int)= 0.01872886 Iteration 2 RMS(Cart)= 0.01653846 RMS(Int)= 0.00290333 Iteration 3 RMS(Cart)= 0.00015469 RMS(Int)= 0.00289938 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00289938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49989 0.03879 0.19553 0.00000 0.19706 4.69695 R2 4.22621 0.03457 0.13763 0.00000 0.13773 4.36394 R3 4.20835 -0.01559 -0.04926 0.00000 -0.04926 4.15909 R4 4.20848 -0.01547 -0.04902 0.00000 -0.04902 4.15946 R5 4.24623 0.07001 0.31794 0.00000 0.31766 4.56389 R6 3.94391 0.08257 0.22829 0.00000 0.22677 4.17068 R7 4.21344 -0.01248 -0.03909 0.00000 -0.03909 4.17436 R8 4.48359 -0.01565 -0.06572 0.00000 -0.06572 4.41787 A1 1.32522 0.04647 0.19120 0.00000 0.19499 1.52021 A2 1.94174 -0.00994 -0.02598 0.00000 -0.02431 1.91742 A3 1.94549 -0.01042 -0.02727 0.00000 -0.02544 1.92006 A4 2.11507 -0.01500 -0.04577 0.00000 -0.05234 2.06273 A5 2.11703 -0.01541 -0.04735 0.00000 -0.05375 2.06328 A6 1.91928 0.01331 0.01730 0.00000 0.01097 1.93025 A7 1.42935 0.03412 0.16530 0.00000 0.16270 1.59205 A8 1.95842 -0.00807 -0.02844 0.00000 -0.02688 1.93153 A9 2.03514 -0.00921 -0.03307 0.00000 -0.03188 2.00326 A10 2.02987 -0.01239 -0.04203 0.00000 -0.04348 1.98639 A11 2.05412 -0.01288 -0.04587 0.00000 -0.04678 2.00733 A12 1.91627 0.01057 0.01127 0.00000 0.00746 1.92373 A13 1.68152 -0.03464 -0.18119 0.00000 -0.17884 1.50269 A14 1.84688 -0.04595 -0.17531 0.00000 -0.17884 1.66804 D1 0.01361 0.00004 -0.00033 0.00000 -0.00034 0.01327 D2 2.07969 -0.00111 0.00844 0.00000 0.01024 2.08993 D3 -2.05431 0.00141 -0.00837 0.00000 -0.01003 -2.06435 D4 -0.01514 0.00017 0.00055 0.00000 0.00058 -0.01456 D5 -1.87507 -0.01528 -0.08247 0.00000 -0.07726 -1.95234 D6 1.84905 0.01514 0.08260 0.00000 0.07727 1.92631 D7 -0.01429 0.00005 0.00033 0.00000 0.00041 -0.01388 D8 -2.02440 0.00061 -0.01616 0.00000 -0.01545 -2.03985 D9 2.02739 0.00142 0.02635 0.00000 0.02516 2.05256 D10 0.01572 -0.00019 -0.00066 0.00000 -0.00075 0.01497 D11 1.94997 0.00656 0.04606 0.00000 0.04216 1.99213 D12 -2.00638 -0.00606 -0.04497 0.00000 -0.04157 -2.04795 Item Value Threshold Converged? Maximum Force 0.082568 0.000450 NO RMS Force 0.026521 0.000300 NO Maximum Displacement 0.489696 0.001800 NO RMS Displacement 0.122282 0.001200 NO Predicted change in Energy=-2.687702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.191825 0.043932 0.366274 2 13 0 -1.278413 2.709590 -0.286886 3 35 0 -2.421123 1.142374 -1.725912 4 17 0 -2.037995 1.682930 1.513106 5 17 0 -5.390813 0.064863 0.455493 6 17 0 -2.432854 -2.020177 0.456986 7 17 0 -2.084924 4.748118 -0.558019 8 35 0 1.048913 2.725350 -0.507749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.345669 0.000000 3 Br 2.485518 2.415109 0.000000 4 Cl 2.309299 2.207027 3.306089 0.000000 5 Cl 2.200897 4.945457 3.839091 3.870151 0.000000 6 Cl 2.201092 4.925117 3.842773 3.870956 3.618965 7 Cl 4.920255 2.208974 3.805049 3.699613 5.821424 8 Br 5.092915 2.337836 4.003859 3.833992 7.033925 6 7 8 6 Cl 0.000000 7 Cl 6.852817 0.000000 8 Br 5.964347 3.730289 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.027853 -0.181311 -0.342452 2 13 0 -1.259464 0.426951 -0.211827 3 35 0 0.426216 0.250068 1.508621 4 17 0 0.243345 0.065589 -1.787248 5 17 0 3.594260 1.364728 -0.351393 6 17 0 2.916477 -2.182569 -0.118579 7 17 0 -2.122328 2.460035 -0.251880 8 35 0 -2.961327 -1.170801 -0.084040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5844053 0.2439652 0.2168605 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1686.6973765301 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.38D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008103 -0.002360 0.002005 Ang= 0.99 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20907017 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 13 -0.019118283 -0.025979812 -0.006840491 2 13 0.031192465 0.040929005 -0.025146255 3 35 -0.005698649 -0.008125944 -0.015189520 4 17 -0.007777404 -0.009404857 0.037162809 5 17 0.008591000 0.006044011 0.002333893 6 17 0.003062073 0.010048730 0.002301566 7 17 -0.002687358 -0.008526083 0.003084492 8 35 -0.007563844 -0.004985049 0.002293508 ------------------------------------------------------------------- Cartesian Forces: Max 0.040929005 RMS 0.016627244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034590267 RMS 0.008948027 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. Eigenvalues --- 0.02415 0.08905 0.10798 0.11043 0.13232 Eigenvalues --- 0.13647 0.15075 0.15488 0.15838 0.16793 Eigenvalues --- 0.16877 0.17087 0.17088 0.17366 0.18393 Eigenvalues --- 0.19607 0.22361 0.29523 RFO step: Lambda=-1.15047234D-02 EMin= 2.41500601D-02 Quartic linear search produced a step of 0.55902. Iteration 1 RMS(Cart)= 0.08424497 RMS(Int)= 0.00531087 Iteration 2 RMS(Cart)= 0.00447340 RMS(Int)= 0.00243181 Iteration 3 RMS(Cart)= 0.00001318 RMS(Int)= 0.00243179 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00243179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69695 0.00812 0.11016 0.01920 0.12990 4.82685 R2 4.36394 0.01082 0.07699 0.03041 0.10749 4.47143 R3 4.15909 -0.00843 -0.02754 -0.04137 -0.06890 4.09019 R4 4.15946 -0.00827 -0.02740 -0.04024 -0.06764 4.09182 R5 4.56389 0.01709 0.17758 0.04668 0.22413 4.78802 R6 4.17068 0.03459 0.12677 0.07412 0.20036 4.37104 R7 4.17436 -0.00726 -0.02185 -0.03735 -0.05920 4.11515 R8 4.41787 -0.00778 -0.03674 -0.07233 -0.10907 4.30880 A1 1.52021 0.00459 0.10900 -0.03538 0.07580 1.59601 A2 1.91742 0.00075 -0.01359 0.02761 0.01581 1.93323 A3 1.92006 0.00052 -0.01422 0.02484 0.01252 1.93258 A4 2.06273 -0.00918 -0.02926 -0.05046 -0.08448 1.97825 A5 2.06328 -0.00942 -0.03005 -0.05355 -0.08817 1.97511 A6 1.93025 0.01234 0.00613 0.07783 0.07704 2.00729 A7 1.59205 -0.00274 0.09095 -0.05498 0.03491 1.62695 A8 1.93153 -0.00101 -0.01503 -0.00088 -0.01499 1.91655 A9 2.00326 -0.00106 -0.01782 -0.00029 -0.01746 1.98580 A10 1.98639 -0.00555 -0.02431 -0.02977 -0.05456 1.93183 A11 2.00733 -0.00372 -0.02615 -0.01508 -0.04152 1.96581 A12 1.92373 0.01112 0.00417 0.07656 0.07910 2.00283 A13 1.50269 0.00174 -0.09997 0.04659 -0.05292 1.44976 A14 1.66804 -0.00360 -0.09998 0.04379 -0.05775 1.61028 D1 0.01327 0.00008 -0.00019 -0.00051 -0.00071 0.01257 D2 2.08993 -0.00790 0.00572 -0.06434 -0.05819 2.03173 D3 -2.06435 0.00834 -0.00561 0.06715 0.06129 -2.00305 D4 -0.01456 -0.00002 0.00032 0.00057 0.00089 -0.01367 D5 -1.95234 -0.00203 -0.04319 -0.00376 -0.04057 -1.99290 D6 1.92631 0.00168 0.04319 0.00111 0.03785 1.96416 D7 -0.01388 0.00000 0.00023 0.00073 0.00101 -0.01287 D8 -2.03985 0.00743 -0.00863 0.05699 0.04870 -1.99115 D9 2.05256 -0.00598 0.01407 -0.04595 -0.03240 2.02016 D10 0.01497 -0.00001 -0.00042 -0.00072 -0.00117 0.01380 D11 1.99213 -0.00366 0.02357 -0.03496 -0.01335 1.97878 D12 -2.04795 0.00370 -0.02324 0.03348 0.01188 -2.03607 Item Value Threshold Converged? Maximum Force 0.034590 0.000450 NO RMS Force 0.008948 0.000300 NO Maximum Displacement 0.295832 0.001800 NO RMS Displacement 0.086340 0.001200 NO Predicted change in Energy=-4.982031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.200621 0.033063 0.300020 2 13 0 -1.260576 2.723763 -0.314409 3 35 0 -2.432428 1.115139 -1.882460 4 17 0 -2.054139 1.659798 1.579912 5 17 0 -5.353025 0.147318 0.497186 6 17 0 -2.366844 -1.954741 0.504872 7 17 0 -2.135051 4.708987 -0.504980 8 35 0 1.013649 2.663651 -0.466849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.373598 0.000000 3 Br 2.554256 2.533711 0.000000 4 Cl 2.366180 2.313053 3.525305 0.000000 5 Cl 2.164434 4.903559 3.889637 3.787155 0.000000 6 Cl 2.165298 4.876828 3.889450 3.783964 3.651848 7 Cl 4.862893 2.177645 3.860263 3.694709 5.671729 8 Br 5.026743 2.280120 4.034512 3.822077 6.913453 6 7 8 6 Cl 0.000000 7 Cl 6.743797 0.000000 8 Br 5.805301 3.754886 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.020865 -0.199161 -0.286583 2 13 0 -1.291009 0.438122 -0.205832 3 35 0 0.426516 0.281255 1.650291 4 17 0 0.268925 0.020323 -1.861810 5 17 0 3.520225 1.353310 -0.449458 6 17 0 2.800761 -2.214861 -0.155309 7 17 0 -2.037853 2.478626 -0.349728 8 35 0 -2.908605 -1.165319 -0.099474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5483736 0.2472129 0.2234374 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1676.0853346832 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007631 0.000510 0.003576 Ang= 0.97 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22061408 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 13 -0.005368002 -0.006731293 -0.005394146 2 13 0.005637262 0.014040297 -0.011195321 3 35 -0.000612035 -0.000896253 0.009040373 4 17 -0.004947364 -0.005949082 0.005237603 5 17 -0.001044380 0.004443755 0.000723458 6 17 0.004723334 0.000551797 0.000720543 7 17 -0.004213229 -0.001557804 0.000866853 8 35 0.005824414 -0.003901417 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.014040297 RMS 0.005561183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010852372 RMS 0.004567495 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 DE= -1.15D-02 DEPred=-4.98D-03 R= 2.32D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 8.4853D-01 1.3528D+00 Trust test= 2.32D+00 RLast= 4.51D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02390 0.08023 0.09627 0.10627 0.11235 Eigenvalues --- 0.14546 0.14690 0.15745 0.16070 0.16608 Eigenvalues --- 0.16824 0.17086 0.17088 0.17484 0.18651 Eigenvalues --- 0.19556 0.21338 0.28866 RFO step: Lambda=-3.96222545D-03 EMin= 2.38988785D-02 Quartic linear search produced a step of 0.14924. Iteration 1 RMS(Cart)= 0.04051431 RMS(Int)= 0.00107370 Iteration 2 RMS(Cart)= 0.00093443 RMS(Int)= 0.00041234 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00041234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82685 -0.00424 0.01939 -0.02653 -0.00727 4.81958 R2 4.47143 0.00048 0.01604 0.00916 0.02508 4.49651 R3 4.09019 0.00134 -0.01028 0.00832 -0.00196 4.08823 R4 4.09182 0.00138 -0.01010 0.00855 -0.00154 4.09028 R5 4.78802 -0.00069 0.03345 0.01428 0.04787 4.83589 R6 4.37104 0.01085 0.02990 0.04188 0.07190 4.44293 R7 4.11515 0.00020 -0.00884 0.00125 -0.00758 4.10757 R8 4.30880 0.00591 -0.01628 0.06982 0.05355 4.36235 A1 1.59601 -0.00493 0.01131 -0.01756 -0.00658 1.58943 A2 1.93323 0.00060 0.00236 0.00240 0.00452 1.93775 A3 1.93258 0.00047 0.00187 0.00009 0.00161 1.93419 A4 1.97825 -0.00358 -0.01261 -0.02519 -0.03823 1.94001 A5 1.97511 -0.00374 -0.01316 -0.02787 -0.04153 1.93358 A6 2.00729 0.00839 0.01150 0.05299 0.06310 2.07039 A7 1.62695 -0.00823 0.00521 -0.03513 -0.02987 1.59708 A8 1.91655 -0.00087 -0.00224 -0.00908 -0.01202 1.90453 A9 1.98580 -0.00036 -0.00261 -0.00646 -0.00951 1.97629 A10 1.93183 -0.00203 -0.00814 -0.01674 -0.02538 1.90645 A11 1.96581 -0.00002 -0.00620 -0.00473 -0.01137 1.95444 A12 2.00283 0.00818 0.01180 0.05335 0.06508 2.06791 A13 1.44976 0.00776 -0.00790 0.03096 0.02325 1.47301 A14 1.61028 0.00540 -0.00862 0.02174 0.01322 1.62351 D1 0.01257 0.00010 -0.00011 -0.00042 -0.00057 0.01199 D2 2.03173 -0.00580 -0.00868 -0.03497 -0.04412 1.98761 D3 -2.00305 0.00621 0.00915 0.03748 0.04706 -1.95599 D4 -0.01367 -0.00009 0.00013 0.00049 0.00067 -0.01301 D5 -1.99290 0.00238 -0.00605 0.01167 0.00632 -1.98659 D6 1.96416 -0.00272 0.00565 -0.01369 -0.00864 1.95552 D7 -0.01287 -0.00007 0.00015 0.00055 0.00073 -0.01214 D8 -1.99115 0.00574 0.00727 0.03531 0.04225 -1.94890 D9 2.02016 -0.00447 -0.00484 -0.02488 -0.02942 1.99073 D10 0.01380 0.00008 -0.00017 -0.00063 -0.00084 0.01297 D11 1.97878 -0.00487 -0.00199 -0.02937 -0.03080 1.94798 D12 -2.03607 0.00460 0.00177 0.02545 0.02692 -2.00915 Item Value Threshold Converged? Maximum Force 0.010852 0.000450 NO RMS Force 0.004567 0.000300 NO Maximum Displacement 0.103133 0.001800 NO RMS Displacement 0.040375 0.001200 NO Predicted change in Energy=-2.151248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.221594 0.010829 0.276006 2 13 0 -1.243817 2.750218 -0.326559 3 35 0 -2.436040 1.109696 -1.887325 4 17 0 -2.072891 1.641317 1.573610 5 17 0 -5.364504 0.196962 0.507472 6 17 0 -2.317931 -1.940818 0.519816 7 17 0 -2.189627 4.700715 -0.486819 8 35 0 1.057369 2.628059 -0.462908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.432045 0.000000 3 Br 2.550412 2.559042 0.000000 4 Cl 2.379451 2.351099 3.520308 0.000000 5 Cl 2.163397 4.918820 3.891534 3.749337 0.000000 6 Cl 2.164481 4.886296 3.887661 3.741954 3.721809 7 Cl 4.862292 2.173633 3.862325 3.690380 5.599308 8 Br 5.070050 2.308456 4.066730 3.862589 6.934863 6 7 8 6 Cl 0.000000 7 Cl 6.718611 0.000000 8 Br 5.764810 3.852202 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.044492 -0.226394 -0.255577 2 13 0 -1.314011 0.477998 -0.198771 3 35 0 0.433772 0.269164 1.658738 4 17 0 0.298391 0.033228 -1.851044 5 17 0 3.521703 1.341815 -0.452693 6 17 0 2.718061 -2.282074 -0.181674 7 17 0 -1.944250 2.552497 -0.353462 8 35 0 -2.936419 -1.161843 -0.111100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5346865 0.2483701 0.2222478 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1668.6863574773 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.002932 0.000802 0.007690 Ang= -0.95 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22366282 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 13 -0.002115168 -0.002384079 -0.003275362 2 13 0.007783320 0.005950541 -0.006487718 3 35 0.000297911 0.000205534 0.008807796 4 17 -0.002777498 -0.003575636 0.000229086 5 17 -0.000867611 0.002501200 0.000120702 6 17 0.002770367 0.000045426 0.000107415 7 17 -0.002301841 -0.000824359 0.000297302 8 35 -0.002789479 -0.001918626 0.000200778 ------------------------------------------------------------------- Cartesian Forces: Max 0.008807796 RMS 0.003473150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005534006 RMS 0.002764287 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 3 4 5 DE= -3.05D-03 DEPred=-2.15D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.4270D+00 5.5123D-01 Trust test= 1.42D+00 RLast= 1.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02380 0.05456 0.10997 0.11082 0.11772 Eigenvalues --- 0.14334 0.14619 0.15305 0.15353 0.15654 Eigenvalues --- 0.17031 0.17088 0.17090 0.17498 0.17666 Eigenvalues --- 0.19106 0.20846 0.27284 RFO step: Lambda=-1.65743697D-03 EMin= 2.37982297D-02 Quartic linear search produced a step of 0.82812. Iteration 1 RMS(Cart)= 0.04672923 RMS(Int)= 0.00173705 Iteration 2 RMS(Cart)= 0.00148426 RMS(Int)= 0.00087650 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00087650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81958 -0.00443 -0.00602 -0.03892 -0.04518 4.77440 R2 4.49651 -0.00086 0.02077 -0.00258 0.01783 4.51434 R3 4.08823 0.00109 -0.00162 0.00450 0.00287 4.09110 R4 4.09028 0.00113 -0.00128 0.00482 0.00354 4.09382 R5 4.83589 -0.00279 0.03964 -0.01281 0.02720 4.86309 R6 4.44293 0.00464 0.05954 0.01606 0.07581 4.51875 R7 4.10757 0.00024 -0.00628 -0.00061 -0.00689 4.10068 R8 4.36235 -0.00269 0.04434 -0.08868 -0.04434 4.31801 A1 1.58943 -0.00396 -0.00545 -0.01623 -0.02298 1.56645 A2 1.93775 0.00004 0.00375 -0.00208 0.00040 1.93816 A3 1.93419 -0.00018 0.00133 -0.00431 -0.00458 1.92960 A4 1.94001 -0.00133 -0.03166 -0.00891 -0.04079 1.89923 A5 1.93358 -0.00151 -0.03439 -0.01077 -0.04565 1.88793 A6 2.07039 0.00470 0.05225 0.03003 0.08088 2.15127 A7 1.59708 -0.00553 -0.02474 -0.02627 -0.05090 1.54618 A8 1.90453 -0.00061 -0.00995 -0.00541 -0.01733 1.88719 A9 1.97629 -0.00041 -0.00788 -0.00599 -0.01514 1.96115 A10 1.90645 -0.00070 -0.02102 -0.00491 -0.02734 1.87911 A11 1.95444 0.00032 -0.00942 -0.00022 -0.01102 1.94342 A12 2.06791 0.00447 0.05390 0.02898 0.08274 2.15065 A13 1.47301 0.00553 0.01925 0.02636 0.04651 1.51952 A14 1.62351 0.00397 0.01095 0.01621 0.02744 1.65094 D1 0.01199 -0.00002 -0.00048 -0.00245 -0.00304 0.00895 D2 1.98761 -0.00315 -0.03654 -0.01944 -0.05674 1.93087 D3 -1.95599 0.00331 0.03897 0.01683 0.05634 -1.89966 D4 -0.01301 0.00004 0.00055 0.00269 0.00335 -0.00965 D5 -1.98659 0.00194 0.00523 0.01356 0.01855 -1.96804 D6 1.95552 -0.00209 -0.00715 -0.01073 -0.01735 1.93818 D7 -0.01214 0.00004 0.00061 0.00254 0.00319 -0.00895 D8 -1.94890 0.00299 0.03499 0.01868 0.05256 -1.89634 D9 1.99073 -0.00238 -0.02437 -0.01181 -0.03513 1.95561 D10 0.01297 -0.00004 -0.00069 -0.00276 -0.00348 0.00948 D11 1.94798 -0.00293 -0.02550 -0.01943 -0.04324 1.90474 D12 -2.00915 0.00289 0.02230 0.01600 0.03735 -1.97179 Item Value Threshold Converged? Maximum Force 0.005534 0.000450 NO RMS Force 0.002764 0.000300 NO Maximum Displacement 0.127361 0.001800 NO RMS Displacement 0.046470 0.001200 NO Predicted change in Energy=-1.497789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.244459 -0.018172 0.251939 2 13 0 -1.211704 2.785236 -0.338133 3 35 0 -2.428997 1.104186 -1.859591 4 17 0 -2.087432 1.615922 1.554941 5 17 0 -5.375350 0.264359 0.509518 6 17 0 -2.256865 -1.926258 0.529356 7 17 0 -2.245159 4.688607 -0.472286 8 35 0 1.060932 2.583099 -0.462452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.512744 0.000000 3 Br 2.526504 2.573434 0.000000 4 Cl 2.388888 2.391218 3.469520 0.000000 5 Cl 2.164917 4.940574 3.872852 3.705406 0.000000 6 Cl 2.166355 4.903373 3.862679 3.691554 3.811056 7 Cl 4.865889 2.169989 3.847920 3.684552 5.507813 8 Br 5.080684 2.284992 4.039652 3.862318 6.909920 6 7 8 6 Cl 0.000000 7 Cl 6.690282 0.000000 8 Br 5.685575 3.919630 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.071213 -0.247890 -0.219551 2 13 0 -1.359164 0.507750 -0.189710 3 35 0 0.430529 0.236963 1.639562 4 17 0 0.325994 0.050159 -1.823348 5 17 0 3.500485 1.363801 -0.435189 6 17 0 2.632193 -2.340341 -0.212592 7 17 0 -1.862751 2.613479 -0.335159 8 35 0 -2.927309 -1.152930 -0.124497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5283714 0.2532376 0.2231343 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1672.0143572912 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.006153 0.001153 0.005349 Ang= -0.94 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22521644 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 13 0.001034344 0.001791674 -0.000014849 2 13 -0.003040880 -0.001516519 -0.000703335 3 35 0.000655420 0.000915166 0.003826906 4 17 -0.000487298 -0.000614452 -0.001778256 5 17 -0.000282446 -0.000047844 -0.000389392 6 17 0.000123167 -0.000337937 -0.000399130 7 17 -0.000447168 0.000141712 -0.000183077 8 35 0.002444860 -0.000331800 -0.000358866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826906 RMS 0.001338583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002791468 RMS 0.000904156 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.55D-03 DEPred=-1.50D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.4270D+00 6.6957D-01 Trust test= 1.04D+00 RLast= 2.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02369 0.05840 0.10751 0.11589 0.11796 Eigenvalues --- 0.13886 0.14314 0.14459 0.14662 0.14963 Eigenvalues --- 0.17086 0.17088 0.17388 0.17655 0.18027 Eigenvalues --- 0.19112 0.20814 0.27261 RFO step: Lambda=-2.29487554D-04 EMin= 2.36851956D-02 Quartic linear search produced a step of -0.00963. Iteration 1 RMS(Cart)= 0.00951249 RMS(Int)= 0.00003366 Iteration 2 RMS(Cart)= 0.00004993 RMS(Int)= 0.00001570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77440 -0.00210 0.00043 -0.01994 -0.01950 4.75490 R2 4.51434 -0.00122 -0.00017 -0.00794 -0.00812 4.50623 R3 4.09110 0.00023 -0.00003 0.00140 0.00137 4.09247 R4 4.09382 0.00030 -0.00003 0.00181 0.00178 4.09560 R5 4.86309 -0.00279 -0.00026 -0.02071 -0.02097 4.84211 R6 4.51875 -0.00050 -0.00073 -0.00455 -0.00529 4.51346 R7 4.10068 0.00035 0.00007 0.00205 0.00212 4.10280 R8 4.31801 0.00248 0.00043 0.02430 0.02472 4.34273 A1 1.56645 -0.00083 0.00022 -0.00619 -0.00596 1.56049 A2 1.93816 -0.00045 0.00000 -0.00336 -0.00336 1.93480 A3 1.92960 -0.00050 0.00004 -0.00403 -0.00397 1.92563 A4 1.89923 0.00079 0.00039 0.00586 0.00623 1.90546 A5 1.88793 0.00078 0.00044 0.00552 0.00593 1.89386 A6 2.15127 0.00007 -0.00078 0.00100 0.00018 2.15145 A7 1.54618 -0.00082 0.00049 -0.00662 -0.00614 1.54005 A8 1.88719 -0.00044 0.00017 -0.00270 -0.00253 1.88467 A9 1.96115 -0.00019 0.00015 -0.00121 -0.00105 1.96010 A10 1.87911 0.00016 0.00026 0.00136 0.00161 1.88072 A11 1.94342 0.00054 0.00011 0.00372 0.00382 1.94724 A12 2.15065 0.00039 -0.00080 0.00270 0.00189 2.15254 A13 1.51952 0.00109 -0.00045 0.00887 0.00843 1.52796 A14 1.65094 0.00056 -0.00026 0.00397 0.00368 1.65462 D1 0.00895 0.00002 0.00003 -0.00088 -0.00085 0.00810 D2 1.93087 0.00047 0.00055 0.00247 0.00301 1.93388 D3 -1.89966 -0.00043 -0.00054 -0.00385 -0.00439 -1.90405 D4 -0.00965 -0.00001 -0.00003 0.00097 0.00094 -0.00871 D5 -1.96804 0.00066 -0.00018 0.00603 0.00589 -1.96214 D6 1.93818 -0.00074 0.00017 -0.00478 -0.00465 1.93352 D7 -0.00895 -0.00002 -0.00003 0.00089 0.00086 -0.00809 D8 -1.89634 0.00013 -0.00051 0.00190 0.00140 -1.89494 D9 1.95561 0.00020 0.00034 0.00189 0.00222 1.95783 D10 0.00948 0.00002 0.00003 -0.00095 -0.00092 0.00856 D11 1.90474 -0.00070 0.00042 -0.00586 -0.00546 1.89928 D12 -1.97179 0.00048 -0.00036 0.00257 0.00223 -1.96956 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.037181 0.001800 NO RMS Displacement 0.009512 0.001200 NO Predicted change in Energy=-1.151742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.245054 -0.016984 0.258306 2 13 0 -1.212085 2.786404 -0.335484 3 35 0 -2.427550 1.105662 -1.839916 4 17 0 -2.087411 1.616371 1.553795 5 17 0 -5.378596 0.263604 0.501759 6 17 0 -2.259622 -1.929182 0.522124 7 17 0 -2.251816 4.687087 -0.477211 8 35 0 1.073101 2.584018 -0.470082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.513480 0.000000 3 Br 2.516185 2.562336 0.000000 4 Cl 2.384592 2.388420 3.448738 0.000000 5 Cl 2.165641 4.942198 3.860205 3.710614 0.000000 6 Cl 2.167297 4.906076 3.849378 3.696613 3.812706 7 Cl 4.863722 2.171111 3.835942 3.685283 5.504756 8 Br 5.093352 2.298075 4.039373 3.875727 6.924825 6 7 8 6 Cl 0.000000 7 Cl 6.691319 0.000000 8 Br 5.697411 3.934212 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.072361 -0.251143 -0.224209 2 13 0 -1.356654 0.513881 -0.190576 3 35 0 0.431901 0.229652 1.622115 4 17 0 0.328021 0.056633 -1.820713 5 17 0 3.507369 1.359047 -0.419243 6 17 0 2.630031 -2.345413 -0.209544 7 17 0 -1.849096 2.624363 -0.321300 8 35 0 -2.939950 -1.150347 -0.122235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5304610 0.2532616 0.2224165 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1672.5934391804 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001426 0.000062 0.001300 Ang= -0.22 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22534865 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 13 0.000463487 0.000847044 0.000286505 2 13 0.000444326 -0.001084784 -0.000925161 3 35 0.000613539 0.000757481 0.001342968 4 17 -0.000291449 -0.000434145 -0.000370718 5 17 -0.000036911 -0.000072231 -0.000156841 6 17 -0.000022581 -0.000065045 -0.000161992 7 17 -0.000102180 -0.000026464 -0.000015394 8 35 -0.001068231 0.000078143 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342968 RMS 0.000563837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570585 RMS 0.000379544 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.32D-04 DEPred=-1.15D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 1.4270D+00 1.3253D-01 Trust test= 1.15D+00 RLast= 4.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.02359 0.05997 0.08250 0.11753 0.12166 Eigenvalues --- 0.13816 0.14255 0.14456 0.14812 0.15285 Eigenvalues --- 0.17088 0.17102 0.17546 0.17829 0.18003 Eigenvalues --- 0.19245 0.21390 0.27228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.47621654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17476 -0.17476 Iteration 1 RMS(Cart)= 0.00485082 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75490 -0.00051 -0.00341 -0.00455 -0.00796 4.74694 R2 4.50623 -0.00065 -0.00142 -0.00458 -0.00600 4.50022 R3 4.09247 0.00001 0.00024 0.00025 0.00049 4.09296 R4 4.09560 0.00003 0.00031 0.00032 0.00063 4.09623 R5 4.84211 -0.00157 -0.00367 -0.01232 -0.01598 4.82613 R6 4.51346 0.00003 -0.00092 -0.00162 -0.00254 4.51092 R7 4.10280 0.00002 0.00037 0.00041 0.00078 4.10358 R8 4.34273 -0.00107 0.00432 -0.00975 -0.00543 4.33731 A1 1.56049 -0.00006 -0.00104 -0.00096 -0.00200 1.55849 A2 1.93480 -0.00018 -0.00059 -0.00129 -0.00188 1.93292 A3 1.92563 -0.00023 -0.00069 -0.00163 -0.00233 1.92331 A4 1.90546 0.00030 0.00109 0.00286 0.00394 1.90940 A5 1.89386 0.00026 0.00104 0.00259 0.00361 1.89747 A6 2.15145 -0.00005 0.00003 -0.00115 -0.00114 2.15031 A7 1.54005 0.00003 -0.00107 0.00012 -0.00095 1.53909 A8 1.88467 -0.00013 -0.00044 -0.00054 -0.00098 1.88369 A9 1.96010 -0.00011 -0.00018 -0.00037 -0.00056 1.95954 A10 1.88072 -0.00004 0.00028 0.00011 0.00039 1.88111 A11 1.94724 0.00011 0.00067 0.00108 0.00174 1.94899 A12 2.15254 0.00011 0.00033 -0.00026 0.00006 2.15260 A13 1.52796 0.00017 0.00147 0.00150 0.00298 1.53094 A14 1.65462 -0.00014 0.00064 -0.00064 -0.00001 1.65461 D1 0.00810 -0.00002 -0.00015 -0.00108 -0.00123 0.00687 D2 1.93388 0.00025 0.00053 0.00144 0.00196 1.93584 D3 -1.90405 -0.00025 -0.00077 -0.00329 -0.00405 -1.90811 D4 -0.00871 0.00002 0.00016 0.00118 0.00135 -0.00737 D5 -1.96214 0.00020 0.00103 0.00255 0.00360 -1.95855 D6 1.93352 -0.00021 -0.00081 -0.00058 -0.00141 1.93212 D7 -0.00809 0.00002 0.00015 0.00109 0.00124 -0.00685 D8 -1.89494 0.00006 0.00024 0.00097 0.00122 -1.89373 D9 1.95783 0.00013 0.00039 0.00226 0.00265 1.96047 D10 0.00856 -0.00002 -0.00016 -0.00115 -0.00131 0.00725 D11 1.89928 -0.00015 -0.00095 -0.00167 -0.00263 1.89665 D12 -1.96956 0.00007 0.00039 -0.00094 -0.00055 -1.97011 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.017516 0.001800 NO RMS Displacement 0.004853 0.001200 NO Predicted change in Energy=-2.311748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.243525 -0.014656 0.262231 2 13 0 -1.211863 2.784841 -0.334626 3 35 0 -2.423786 1.106909 -1.830647 4 17 0 -2.085344 1.616133 1.554627 5 17 0 -5.378440 0.265029 0.496847 6 17 0 -2.262091 -1.930341 0.518278 7 17 0 -2.254341 4.684258 -0.479426 8 35 0 1.070356 2.584806 -0.473992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510138 0.000000 3 Br 2.511975 2.553878 0.000000 4 Cl 2.381416 2.387074 3.440048 0.000000 5 Cl 2.165901 4.939753 3.854344 3.713336 0.000000 6 Cl 2.167630 4.905442 3.842978 3.699018 3.812051 7 Cl 4.858841 2.171524 3.827785 3.685014 5.499335 8 Br 5.090068 2.295204 4.029109 3.874541 6.921767 6 7 8 6 Cl 0.000000 7 Cl 6.689424 0.000000 8 Br 5.698803 3.932092 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.070609 -0.249704 -0.227224 2 13 0 -1.355621 0.512316 -0.190530 3 35 0 0.428650 0.224190 1.613812 4 17 0 0.327982 0.058530 -1.820770 5 17 0 3.505505 1.362443 -0.409381 6 17 0 2.633161 -2.342974 -0.207803 7 17 0 -1.846312 2.624057 -0.314171 8 35 0 -2.938380 -1.148444 -0.121900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5322911 0.2537720 0.2226317 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1674.4936421053 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000907 0.000215 -0.000112 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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. SCF Done: E(RB3LYP) = -7438.22537752 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 13 0.000092762 0.000281312 0.000383814 2 13 0.000075779 -0.000373704 -0.000857258 3 35 0.000404305 0.000485169 0.000095113 4 17 -0.000256601 -0.000366927 0.000321231 5 17 0.000049099 -0.000049166 -0.000038544 6 17 -0.000041175 0.000031402 -0.000038752 7 17 -0.000026794 -0.000061527 0.000083448 8 35 -0.000297375 0.000053441 0.000050948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857258 RMS 0.000284514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666695 RMS 0.000184858 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.89D-05 DEPred=-2.31D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.4270D+00 6.7513D-02 Trust test= 1.25D+00 RLast= 2.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02298 0.05428 0.07272 0.11883 0.12023 Eigenvalues --- 0.13795 0.14131 0.14532 0.14705 0.15190 Eigenvalues --- 0.17088 0.17100 0.17573 0.17783 0.18015 Eigenvalues --- 0.19347 0.22138 0.27336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.29312436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36432 -0.39950 0.03518 Iteration 1 RMS(Cart)= 0.00276872 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74694 0.00022 -0.00221 0.00258 0.00037 4.74732 R2 4.50022 -0.00031 -0.00190 -0.00181 -0.00371 4.49651 R3 4.09296 -0.00006 0.00013 -0.00033 -0.00020 4.09276 R4 4.09623 -0.00005 0.00017 -0.00030 -0.00013 4.09609 R5 4.82613 -0.00067 -0.00508 -0.00424 -0.00933 4.81680 R6 4.51092 0.00040 -0.00074 0.00145 0.00071 4.51163 R7 4.10358 -0.00005 0.00021 -0.00024 -0.00003 4.10356 R8 4.33731 -0.00030 -0.00285 0.00088 -0.00197 4.33534 A1 1.55849 0.00019 -0.00052 0.00073 0.00021 1.55870 A2 1.93292 -0.00005 -0.00057 -0.00018 -0.00075 1.93217 A3 1.92331 -0.00007 -0.00071 -0.00037 -0.00108 1.92223 A4 1.90940 0.00004 0.00121 0.00052 0.00174 1.91114 A5 1.89747 0.00001 0.00111 0.00026 0.00136 1.89884 A6 2.15031 -0.00005 -0.00042 -0.00054 -0.00096 2.14935 A7 1.53909 0.00024 -0.00013 0.00153 0.00140 1.54049 A8 1.88369 0.00000 -0.00027 0.00027 0.00001 1.88370 A9 1.95954 0.00003 -0.00017 0.00051 0.00034 1.95988 A10 1.88111 -0.00019 0.00008 -0.00136 -0.00128 1.87983 A11 1.94899 -0.00007 0.00050 -0.00035 0.00015 1.94913 A12 2.15260 0.00004 -0.00004 -0.00014 -0.00018 2.15242 A13 1.53094 -0.00014 0.00079 -0.00091 -0.00012 1.53082 A14 1.65461 -0.00028 -0.00013 -0.00134 -0.00147 1.65314 D1 0.00687 -0.00001 -0.00042 -0.00096 -0.00138 0.00549 D2 1.93584 0.00010 0.00061 -0.00012 0.00048 1.93632 D3 -1.90811 -0.00009 -0.00132 -0.00148 -0.00280 -1.91090 D4 -0.00737 0.00002 0.00046 0.00104 0.00149 -0.00587 D5 -1.95855 -0.00001 0.00110 0.00089 0.00199 -1.95656 D6 1.93212 0.00001 -0.00035 0.00094 0.00059 1.93270 D7 -0.00685 0.00001 0.00042 0.00096 0.00138 -0.00547 D8 -1.89373 0.00014 0.00039 0.00187 0.00227 -1.89146 D9 1.96047 0.00005 0.00089 0.00131 0.00219 1.96267 D10 0.00725 -0.00001 -0.00045 -0.00101 -0.00146 0.00579 D11 1.89665 0.00005 -0.00076 -0.00032 -0.00109 1.89556 D12 -1.97011 -0.00013 -0.00028 -0.00216 -0.00244 -1.97254 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.006083 0.001800 NO RMS Displacement 0.002770 0.001200 NO Predicted change in Energy=-5.226355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.242414 -0.012740 0.264149 2 13 0 -1.212305 2.782831 -0.335578 3 35 0 -2.420617 1.107412 -1.828915 4 17 0 -2.083668 1.615315 1.555865 5 17 0 -5.377603 0.267353 0.494767 6 17 0 -2.264393 -1.930458 0.517415 7 17 0 -2.257161 4.681040 -0.478875 8 35 0 1.069128 2.586226 -0.475535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.506598 0.000000 3 Br 2.512172 2.548941 0.000000 4 Cl 2.379451 2.387451 3.439220 0.000000 5 Cl 2.165795 4.936275 3.853435 3.713884 0.000000 6 Cl 2.167559 4.904037 3.841657 3.699128 3.810900 7 Cl 4.853285 2.171510 3.823629 3.683603 5.492337 8 Br 5.088335 2.294162 4.024531 3.874194 6.919465 6 7 8 6 Cl 0.000000 7 Cl 6.686146 0.000000 8 Br 5.700767 3.930961 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.069168 -0.249157 -0.228819 2 13 0 -1.353722 0.511430 -0.189305 3 35 0 0.425866 0.220844 1.612285 4 17 0 0.328474 0.058215 -1.821707 5 17 0 3.503591 1.363919 -0.405126 6 17 0 2.635061 -2.341437 -0.207744 7 17 0 -1.841474 2.623863 -0.312501 8 35 0 -2.938348 -1.146188 -0.122688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5329132 0.2539815 0.2228224 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.2825601087 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000453 0.000207 0.000085 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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. SCF Done: E(RB3LYP) = -7438.22538531 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 13 -0.000037546 0.000062296 0.000348520 2 13 0.000054792 -0.000015464 -0.000718715 3 35 0.000226261 0.000251424 -0.000204368 4 17 -0.000225199 -0.000327063 0.000436941 5 17 0.000024491 -0.000014545 -0.000013705 6 17 -0.000007321 0.000018693 -0.000011711 7 17 -0.000028649 -0.000009467 0.000099140 8 35 -0.000006829 0.000034126 0.000063898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718715 RMS 0.000220690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495097 RMS 0.000137502 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -7.80D-06 DEPred=-5.23D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.4270D+00 3.7531D-02 Trust test= 1.49D+00 RLast= 1.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01932 0.04675 0.06596 0.11695 0.11989 Eigenvalues --- 0.13798 0.13859 0.14405 0.14729 0.16503 Eigenvalues --- 0.17076 0.17089 0.17392 0.17582 0.18140 Eigenvalues --- 0.19196 0.20502 0.28264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.04902835D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.61517 -2.04925 0.44510 -0.01102 Iteration 1 RMS(Cart)= 0.00439379 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74732 0.00034 0.00384 0.00103 0.00487 4.75218 R2 4.49651 -0.00016 -0.00348 -0.00082 -0.00430 4.49221 R3 4.09276 -0.00003 -0.00052 0.00024 -0.00029 4.09247 R4 4.09609 -0.00002 -0.00047 0.00029 -0.00018 4.09591 R5 4.81680 -0.00023 -0.00836 -0.00108 -0.00944 4.80736 R6 4.51163 0.00050 0.00220 0.00284 0.00504 4.51666 R7 4.10356 0.00000 -0.00036 0.00046 0.00010 4.10366 R8 4.33534 -0.00001 -0.00056 -0.00032 -0.00087 4.33446 A1 1.55870 0.00015 0.00115 -0.00032 0.00083 1.55953 A2 1.93217 -0.00003 -0.00043 -0.00054 -0.00098 1.93119 A3 1.92223 -0.00004 -0.00077 -0.00071 -0.00148 1.92075 A4 1.91114 -0.00001 0.00117 0.00008 0.00125 1.91238 A5 1.89884 -0.00003 0.00070 -0.00013 0.00058 1.89941 A6 2.14935 0.00000 -0.00106 0.00117 0.00011 2.14946 A7 1.54049 0.00013 0.00260 -0.00059 0.00201 1.54250 A8 1.88370 0.00007 0.00041 0.00040 0.00082 1.88451 A9 1.95988 0.00009 0.00078 0.00053 0.00131 1.96119 A10 1.87983 -0.00019 -0.00221 -0.00141 -0.00363 1.87620 A11 1.94913 -0.00010 -0.00048 -0.00067 -0.00115 1.94798 A12 2.15242 0.00002 -0.00030 0.00113 0.00083 2.15325 A13 1.53082 -0.00011 -0.00140 0.00067 -0.00074 1.53008 A14 1.65314 -0.00018 -0.00233 0.00025 -0.00208 1.65106 D1 0.00549 -0.00001 -0.00170 -0.00101 -0.00271 0.00278 D2 1.93632 0.00004 -0.00004 -0.00112 -0.00116 1.93516 D3 -1.91090 -0.00003 -0.00280 -0.00066 -0.00347 -1.91437 D4 -0.00587 0.00001 0.00184 0.00108 0.00291 -0.00296 D5 -1.95656 -0.00001 0.00172 0.00177 0.00348 -1.95308 D6 1.93270 0.00002 0.00151 0.00020 0.00171 1.93442 D7 -0.00547 0.00001 0.00170 0.00101 0.00271 -0.00276 D8 -1.89146 0.00016 0.00315 0.00266 0.00581 -1.88565 D9 1.96267 -0.00002 0.00242 0.00010 0.00251 1.96518 D10 0.00579 -0.00001 -0.00180 -0.00106 -0.00286 0.00293 D11 1.89556 0.00009 -0.00068 -0.00094 -0.00162 1.89394 D12 -1.97254 -0.00016 -0.00367 -0.00130 -0.00497 -1.97751 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.010752 0.001800 NO RMS Displacement 0.004397 0.001200 NO Predicted change in Energy=-3.167637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.241569 -0.010882 0.266298 2 13 0 -1.212552 2.780454 -0.338922 3 35 0 -2.415915 1.106769 -1.829676 4 17 0 -2.080989 1.613089 1.557319 5 17 0 -5.376555 0.272861 0.492866 6 17 0 -2.267628 -1.930799 0.517795 7 17 0 -2.262851 4.676184 -0.475891 8 35 0 1.069025 2.589305 -0.476498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.503534 0.000000 3 Br 2.514747 2.543944 0.000000 4 Cl 2.377175 2.390116 3.440969 0.000000 5 Cl 2.165643 4.931411 3.854217 3.713493 0.000000 6 Cl 2.167462 4.903371 3.841800 3.697916 3.810796 7 Cl 4.845340 2.171561 3.820587 3.680974 5.479316 8 Br 5.088608 2.293700 4.021668 3.874532 6.917448 6 7 8 6 Cl 0.000000 7 Cl 6.681291 0.000000 8 Br 5.705542 3.931470 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.068181 -0.249111 -0.230846 2 13 0 -1.351584 0.511097 -0.185623 3 35 0 0.422716 0.215273 1.613265 4 17 0 0.329472 0.056789 -1.822787 5 17 0 3.500291 1.366447 -0.401262 6 17 0 2.637323 -2.340409 -0.209762 7 17 0 -1.831751 2.625129 -0.312055 8 35 0 -2.940329 -1.142161 -0.124870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330802 0.2540904 0.2230003 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.6693632935 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000703 0.000258 0.000319 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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. SCF Done: E(RB3LYP) = -7438.22539255 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 13 -0.000049986 -0.000024959 0.000249135 2 13 0.000064398 0.000221245 -0.000366738 3 35 0.000014422 -0.000015944 -0.000218478 4 17 -0.000142517 -0.000230277 0.000273404 5 17 -0.000008645 -0.000004758 -0.000024752 6 17 0.000001171 -0.000013052 -0.000021487 7 17 0.000003961 0.000031713 0.000060094 8 35 0.000117196 0.000036032 0.000048822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366738 RMS 0.000140306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380576 RMS 0.000092574 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -7.24D-06 DEPred=-3.17D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.4270D+00 5.3408D-02 Trust test= 2.28D+00 RLast= 1.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01416 0.04511 0.06322 0.09712 0.11969 Eigenvalues --- 0.13480 0.13812 0.14499 0.14753 0.16386 Eigenvalues --- 0.17086 0.17093 0.17525 0.17596 0.18306 Eigenvalues --- 0.18736 0.19726 0.29028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.75209203D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26829 -2.48896 1.39279 -0.16865 -0.00348 Iteration 1 RMS(Cart)= 0.00365000 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75218 0.00021 0.00428 0.00068 0.00496 4.75714 R2 4.49221 -0.00005 -0.00198 -0.00064 -0.00262 4.48959 R3 4.09247 0.00001 -0.00003 -0.00003 -0.00006 4.09241 R4 4.09591 0.00001 0.00005 -0.00004 0.00001 4.09592 R5 4.80736 0.00012 -0.00341 0.00009 -0.00333 4.80403 R6 4.51666 0.00038 0.00506 0.00062 0.00568 4.52234 R7 4.10366 0.00002 0.00030 -0.00011 0.00019 4.10385 R8 4.33446 0.00011 0.00045 0.00001 0.00047 4.33493 A1 1.55953 0.00002 0.00043 -0.00006 0.00037 1.55990 A2 1.93119 -0.00003 -0.00066 -0.00048 -0.00114 1.93005 A3 1.92075 -0.00003 -0.00097 -0.00039 -0.00136 1.91940 A4 1.91238 0.00003 0.00016 0.00075 0.00091 1.91329 A5 1.89941 0.00002 -0.00029 0.00084 0.00054 1.89995 A6 2.14946 0.00000 0.00112 -0.00046 0.00066 2.15012 A7 1.54250 -0.00005 0.00066 -0.00018 0.00047 1.54297 A8 1.88451 0.00010 0.00085 0.00054 0.00138 1.88589 A9 1.96119 0.00012 0.00114 0.00055 0.00169 1.96288 A10 1.87620 -0.00007 -0.00297 0.00009 -0.00288 1.87332 A11 1.94798 -0.00005 -0.00132 -0.00010 -0.00142 1.94656 A12 2.15325 -0.00005 0.00129 -0.00072 0.00056 2.15381 A13 1.53008 0.00002 -0.00024 0.00003 -0.00021 1.52987 A14 1.65106 0.00001 -0.00083 0.00021 -0.00062 1.65045 D1 0.00278 -0.00001 -0.00197 -0.00057 -0.00254 0.00023 D2 1.93516 0.00002 -0.00171 0.00015 -0.00157 1.93359 D3 -1.91437 -0.00004 -0.00170 -0.00140 -0.00310 -1.91747 D4 -0.00296 0.00001 0.00211 0.00061 0.00271 -0.00025 D5 -1.95308 0.00004 0.00262 0.00105 0.00367 -1.94940 D6 1.93442 -0.00001 0.00120 0.00028 0.00147 1.93588 D7 -0.00276 0.00001 0.00197 0.00057 0.00253 -0.00023 D8 -1.88565 0.00009 0.00481 0.00049 0.00531 -1.88035 D9 1.96518 -0.00005 0.00097 0.00045 0.00142 1.96660 D10 0.00293 -0.00001 -0.00208 -0.00060 -0.00268 0.00025 D11 1.89394 0.00007 -0.00120 -0.00009 -0.00130 1.89265 D12 -1.97751 -0.00011 -0.00341 -0.00110 -0.00451 -1.98202 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.008620 0.001800 NO RMS Displacement 0.003651 0.001200 NO Predicted change in Energy=-1.358233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.241531 -0.010502 0.268324 2 13 0 -1.212241 2.779705 -0.342301 3 35 0 -2.412872 1.104788 -1.830871 4 17 0 -2.078512 1.610899 1.557828 5 17 0 -5.376266 0.277422 0.491668 6 17 0 -2.270816 -1.932248 0.518361 7 17 0 -2.266975 4.673523 -0.473108 8 35 0 1.070179 2.593392 -0.476609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.503732 0.000000 3 Br 2.517372 2.542184 0.000000 4 Cl 2.375789 2.393120 3.442561 0.000000 5 Cl 2.165612 4.929100 3.854922 3.713493 0.000000 6 Cl 2.167467 4.905489 3.842220 3.697481 3.811453 7 Cl 4.841443 2.171663 3.821083 3.679658 5.470301 8 Br 5.091761 2.293947 4.022637 3.875369 6.917942 6 7 8 6 Cl 0.000000 7 Cl 6.679763 0.000000 8 Br 5.712585 3.932372 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.068663 -0.249046 -0.233187 2 13 0 -1.351213 0.511175 -0.181729 3 35 0 0.422111 0.210297 1.614794 4 17 0 0.329673 0.055371 -1.823036 5 17 0 3.497667 1.369648 -0.399476 6 17 0 2.640828 -2.339526 -0.212322 7 17 0 -1.825585 2.626412 -0.311582 8 35 0 -2.943562 -1.139156 -0.126709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330168 0.2539461 0.2229620 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.4197800945 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000631 0.000060 0.000188 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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. SCF Done: E(RB3LYP) = -7438.22539563 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 13 0.000021815 0.000015974 0.000115717 2 13 0.000055389 0.000179891 -0.000084638 3 35 -0.000051961 -0.000082539 -0.000063584 4 17 -0.000072186 -0.000138217 0.000057630 5 17 -0.000009398 -0.000013807 -0.000026530 6 17 -0.000015627 -0.000016298 -0.000023274 7 17 0.000032898 0.000017907 0.000005871 8 35 0.000039070 0.000037090 0.000018808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179891 RMS 0.000066028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170363 RMS 0.000054333 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -3.08D-06 DEPred=-1.36D-06 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.4270D+00 4.2769D-02 Trust test= 2.27D+00 RLast= 1.43D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01128 0.04730 0.06106 0.07972 0.11967 Eigenvalues --- 0.13036 0.13816 0.14738 0.14766 0.15514 Eigenvalues --- 0.17088 0.17111 0.17526 0.17627 0.17978 Eigenvalues --- 0.18909 0.19678 0.26382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.62077778D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.71052 -3.30106 2.74425 -1.25425 0.10053 Iteration 1 RMS(Cart)= 0.00242419 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75714 0.00004 0.00197 0.00000 0.00197 4.75912 R2 4.48959 -0.00005 -0.00132 -0.00032 -0.00164 4.48795 R3 4.09241 0.00001 0.00007 -0.00002 0.00005 4.09247 R4 4.09592 0.00000 0.00009 -0.00007 0.00002 4.09594 R5 4.80403 0.00013 0.00018 0.00013 0.00031 4.80434 R6 4.52234 0.00017 0.00278 0.00036 0.00314 4.52548 R7 4.10385 0.00000 0.00006 -0.00010 -0.00004 4.10381 R8 4.33493 0.00004 0.00046 -0.00022 0.00023 4.33516 A1 1.55990 -0.00004 -0.00024 0.00003 -0.00021 1.55969 A2 1.93005 -0.00002 -0.00107 0.00005 -0.00102 1.92903 A3 1.91940 -0.00001 -0.00098 0.00019 -0.00080 1.91860 A4 1.91329 0.00005 0.00117 -0.00014 0.00103 1.91432 A5 1.89995 0.00005 0.00122 -0.00002 0.00120 1.90116 A6 2.15012 -0.00003 -0.00005 -0.00008 -0.00013 2.14998 A7 1.54297 -0.00010 -0.00068 -0.00013 -0.00082 1.54216 A8 1.88589 0.00006 0.00117 -0.00003 0.00114 1.88703 A9 1.96288 0.00007 0.00126 -0.00002 0.00124 1.96412 A10 1.87332 0.00004 -0.00067 0.00026 -0.00040 1.87292 A11 1.94656 0.00001 -0.00061 0.00002 -0.00059 1.94597 A12 2.15381 -0.00008 -0.00057 -0.00009 -0.00065 2.15316 A13 1.52987 0.00006 0.00037 0.00004 0.00041 1.53028 A14 1.65045 0.00007 0.00055 0.00006 0.00062 1.65106 D1 0.00023 -0.00001 -0.00150 -0.00021 -0.00171 -0.00148 D2 1.93359 0.00002 -0.00048 -0.00035 -0.00082 1.93276 D3 -1.91747 -0.00005 -0.00260 -0.00023 -0.00282 -1.92030 D4 -0.00025 0.00001 0.00160 0.00023 0.00182 0.00158 D5 -1.94940 0.00004 0.00268 0.00018 0.00287 -1.94654 D6 1.93588 -0.00001 0.00061 0.00044 0.00104 1.93693 D7 -0.00023 0.00001 0.00149 0.00021 0.00170 0.00147 D8 -1.88035 0.00000 0.00233 -0.00002 0.00231 -1.87803 D9 1.96660 -0.00002 0.00070 0.00017 0.00087 1.96748 D10 0.00025 -0.00001 -0.00159 -0.00022 -0.00181 -0.00156 D11 1.89265 0.00002 -0.00063 -0.00028 -0.00090 1.89174 D12 -1.98202 -0.00004 -0.00257 -0.00014 -0.00272 -1.98474 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007776 0.001800 NO RMS Displacement 0.002424 0.001200 NO Predicted change in Energy=-5.687751D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.241623 -0.010933 0.270091 2 13 0 -1.211823 2.780161 -0.343877 3 35 0 -2.411645 1.102823 -1.830649 4 17 0 -2.076694 1.609312 1.557725 5 17 0 -5.376341 0.279306 0.490856 6 17 0 -2.273946 -1.934467 0.518236 7 17 0 -2.268066 4.673270 -0.472405 8 35 0 1.071104 2.597507 -0.476685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.505317 0.000000 3 Br 2.518416 2.542346 0.000000 4 Cl 2.374922 2.394782 3.442354 0.000000 5 Cl 2.165640 4.928921 3.854476 3.714135 0.000000 6 Cl 2.167477 4.909079 3.842050 3.698353 3.811351 7 Cl 4.841577 2.171642 3.822764 3.680473 5.467738 8 Br 5.095218 2.294070 4.024530 3.876078 6.919519 6 7 8 6 Cl 0.000000 7 Cl 6.681586 0.000000 8 Br 5.719966 3.931777 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.069659 -0.248413 -0.235310 2 13 0 -1.351989 0.510846 -0.179672 3 35 0 0.423037 0.207251 1.614941 4 17 0 0.329314 0.054165 -1.822730 5 17 0 3.496004 1.372951 -0.398763 6 17 0 2.645926 -2.337766 -0.213447 7 17 0 -1.825428 2.626225 -0.310288 8 35 0 -2.946139 -1.138006 -0.127408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332112 0.2537012 0.2228049 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.0953519624 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000377 -0.000071 -0.000125 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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. SCF Done: E(RB3LYP) = -7438.22539643 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 13 0.000043402 0.000030222 -0.000010511 2 13 0.000007185 0.000047397 0.000001366 3 35 -0.000015299 -0.000018355 0.000007484 4 17 -0.000029250 -0.000058561 0.000004938 5 17 -0.000002777 -0.000007397 -0.000000206 6 17 -0.000010500 -0.000006189 0.000002971 7 17 0.000009860 0.000001031 -0.000009238 8 35 -0.000002620 0.000011853 0.000003196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058561 RMS 0.000021120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039963 RMS 0.000015797 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -8.05D-07 DEPred=-5.69D-08 R= 1.42D+01 Trust test= 1.42D+01 RLast= 8.40D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01022 0.04871 0.06348 0.07420 0.11205 Eigenvalues --- 0.12069 0.13815 0.14060 0.14724 0.14923 Eigenvalues --- 0.17082 0.17095 0.17271 0.17543 0.17728 Eigenvalues --- 0.18060 0.18810 0.21667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.38146538D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69994 -1.56451 1.51481 -1.01836 0.36812 Iteration 1 RMS(Cart)= 0.00059099 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75912 -0.00002 0.00012 -0.00021 -0.00009 4.75903 R2 4.48795 -0.00003 -0.00031 -0.00014 -0.00045 4.48750 R3 4.09247 0.00000 -0.00002 0.00006 0.00004 4.09251 R4 4.09594 0.00000 -0.00006 0.00006 -0.00001 4.09593 R5 4.80434 0.00002 0.00038 -0.00004 0.00034 4.80468 R6 4.52548 0.00004 0.00030 0.00018 0.00048 4.52596 R7 4.10381 -0.00001 -0.00012 0.00005 -0.00007 4.10374 R8 4.33516 0.00000 -0.00008 0.00007 -0.00001 4.33515 A1 1.55969 0.00000 -0.00001 0.00002 0.00001 1.55970 A2 1.92903 0.00001 -0.00009 0.00002 -0.00007 1.92896 A3 1.91860 0.00002 0.00005 0.00011 0.00017 1.91877 A4 1.91432 0.00000 0.00011 -0.00011 0.00000 1.91432 A5 1.90116 0.00001 0.00025 -0.00002 0.00022 1.90138 A6 2.14998 -0.00002 -0.00023 -0.00001 -0.00024 2.14974 A7 1.54216 -0.00002 -0.00019 -0.00009 -0.00027 1.54188 A8 1.88703 0.00000 0.00013 -0.00004 0.00009 1.88712 A9 1.96412 0.00001 0.00013 -0.00002 0.00011 1.96422 A10 1.87292 0.00003 0.00032 0.00007 0.00038 1.87330 A11 1.94597 0.00001 0.00002 -0.00003 -0.00001 1.94596 A12 2.15316 -0.00002 -0.00034 0.00007 -0.00027 2.15289 A13 1.53028 0.00001 0.00004 0.00006 0.00010 1.53038 A14 1.65106 0.00001 0.00016 0.00001 0.00016 1.65122 D1 -0.00148 0.00000 -0.00026 -0.00014 -0.00040 -0.00188 D2 1.93276 -0.00001 -0.00015 -0.00025 -0.00040 1.93236 D3 -1.92030 -0.00001 -0.00052 -0.00014 -0.00066 -1.92096 D4 0.00158 0.00000 0.00027 0.00015 0.00042 0.00200 D5 -1.94654 0.00000 0.00036 0.00014 0.00050 -1.94604 D6 1.93693 0.00002 0.00036 0.00027 0.00063 1.93756 D7 0.00147 0.00000 0.00026 0.00014 0.00040 0.00186 D8 -1.87803 -0.00002 -0.00003 0.00010 0.00008 -1.87796 D9 1.96748 0.00000 0.00021 0.00007 0.00028 1.96776 D10 -0.00156 0.00000 -0.00027 -0.00015 -0.00042 -0.00198 D11 1.89174 -0.00001 -0.00017 -0.00021 -0.00038 1.89136 D12 -1.98474 0.00000 -0.00034 -0.00009 -0.00042 -1.98516 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001934 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-2.899971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.241523 -0.011086 0.270177 2 13 0 -1.211789 2.780381 -0.343873 3 35 0 -2.411374 1.102499 -1.830530 4 17 0 -2.076327 1.608709 1.557691 5 17 0 -5.376193 0.279712 0.490876 6 17 0 -2.274843 -1.935120 0.518295 7 17 0 -2.268176 4.673355 -0.472620 8 35 0 1.071192 2.598530 -0.476723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.505591 0.000000 3 Br 2.518370 2.542527 0.000000 4 Cl 2.374682 2.395034 3.442172 0.000000 5 Cl 2.165661 4.928733 3.854356 3.713953 0.000000 6 Cl 2.167473 4.910129 3.842232 3.698443 3.811116 7 Cl 4.841811 2.171607 3.823014 3.681171 5.467375 8 Br 5.095829 2.294063 4.024819 3.876269 6.919678 6 7 8 6 Cl 0.000000 7 Cl 6.682357 0.000000 8 Br 5.721887 3.931450 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.069824 -0.248192 -0.235370 2 13 0 -1.352192 0.510670 -0.179682 3 35 0 0.423108 0.206874 1.614882 4 17 0 0.329482 0.053523 -1.822598 5 17 0 3.495413 1.373860 -0.398856 6 17 0 2.647596 -2.337124 -0.213363 7 17 0 -1.825916 2.625964 -0.310043 8 35 0 -2.946565 -1.137960 -0.127502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332840 0.2536461 0.2227685 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.0425002490 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000001 -0.000081 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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. SCF Done: E(RB3LYP) = -7438.22539648 A.U. after 6 cycles NFock= 6 Conv=0.32D-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 13 0.000024040 0.000014355 -0.000021231 2 13 -0.000002663 0.000011550 0.000002112 3 35 -0.000002423 -0.000001832 0.000007774 4 17 -0.000008034 -0.000018311 0.000006025 5 17 -0.000002756 -0.000004827 -0.000000216 6 17 -0.000003541 -0.000005265 0.000002195 7 17 -0.000003168 0.000000276 -0.000001536 8 35 -0.000001454 0.000004054 0.000004876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024040 RMS 0.000009166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016993 RMS 0.000006316 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -5.07D-08 DEPred=-2.90D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.84D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00865 0.03466 0.05878 0.08904 0.09743 Eigenvalues --- 0.12000 0.12910 0.13829 0.13862 0.14975 Eigenvalues --- 0.15374 0.17001 0.17090 0.17159 0.17690 Eigenvalues --- 0.18235 0.18682 0.21515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.85568 -1.02060 0.22051 -0.05927 0.00368 Iteration 1 RMS(Cart)= 0.00038623 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75903 -0.00001 -0.00014 -0.00008 -0.00022 4.75881 R2 4.48750 -0.00001 -0.00025 0.00003 -0.00022 4.48728 R3 4.09251 0.00000 0.00002 0.00003 0.00005 4.09255 R4 4.09593 0.00000 -0.00001 0.00002 0.00001 4.09594 R5 4.80468 0.00000 0.00009 0.00000 0.00009 4.80477 R6 4.52596 0.00001 0.00019 0.00000 0.00019 4.52615 R7 4.10374 0.00000 -0.00004 0.00002 -0.00002 4.10372 R8 4.33515 0.00000 -0.00002 0.00002 0.00000 4.33515 A1 1.55970 0.00001 0.00006 0.00001 0.00007 1.55977 A2 1.92896 0.00000 0.00005 -0.00002 0.00003 1.92899 A3 1.91877 0.00001 0.00021 0.00003 0.00024 1.91901 A4 1.91432 -0.00001 -0.00012 -0.00001 -0.00013 1.91419 A5 1.90138 0.00000 0.00002 0.00004 0.00006 1.90144 A6 2.14974 -0.00001 -0.00015 -0.00004 -0.00019 2.14955 A7 1.54188 0.00000 -0.00008 0.00000 -0.00008 1.54181 A8 1.88712 -0.00001 -0.00004 -0.00001 -0.00004 1.88708 A9 1.96422 0.00000 -0.00002 0.00001 -0.00002 1.96420 A10 1.87330 0.00001 0.00025 -0.00001 0.00024 1.87354 A11 1.94596 0.00000 0.00001 -0.00004 -0.00002 1.94594 A12 2.15289 0.00000 -0.00010 0.00003 -0.00007 2.15282 A13 1.53038 0.00000 0.00001 0.00000 0.00001 1.53039 A14 1.65122 0.00000 0.00001 -0.00002 -0.00001 1.65121 D1 -0.00188 0.00000 -0.00019 -0.00008 -0.00027 -0.00215 D2 1.93236 -0.00001 -0.00029 -0.00008 -0.00038 1.93199 D3 -1.92096 0.00000 -0.00026 -0.00013 -0.00039 -1.92135 D4 0.00200 0.00000 0.00020 0.00008 0.00028 0.00228 D5 -1.94604 0.00000 0.00015 0.00010 0.00024 -1.94580 D6 1.93756 0.00002 0.00044 0.00013 0.00057 1.93813 D7 0.00186 0.00000 0.00019 0.00008 0.00026 0.00213 D8 -1.87796 -0.00001 -0.00004 0.00008 0.00004 -1.87792 D9 1.96776 0.00000 0.00017 0.00004 0.00020 1.96796 D10 -0.00198 0.00000 -0.00020 -0.00008 -0.00028 -0.00226 D11 1.89136 -0.00001 -0.00025 -0.00009 -0.00033 1.89103 D12 -1.98516 0.00000 -0.00014 -0.00008 -0.00023 -1.98539 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-1.178876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5184 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3747 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1657 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1675 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5425 -DE/DX = 0.0 ! ! R6 R(2,4) 2.395 -DE/DX = 0.0 ! ! R7 R(2,7) 2.1716 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2941 -DE/DX = 0.0 ! ! A1 A(3,1,4) 89.3641 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.5211 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.9374 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.6826 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.9411 -DE/DX = 0.0 ! ! A6 A(5,1,6) 123.1711 -DE/DX = 0.0 ! ! A7 A(3,2,4) 88.3434 -DE/DX = 0.0 ! ! A8 A(3,2,7) 108.124 -DE/DX = 0.0 ! ! A9 A(3,2,8) 112.5417 -DE/DX = 0.0 ! ! A10 A(4,2,7) 107.3324 -DE/DX = 0.0 ! ! A11 A(4,2,8) 111.4954 -DE/DX = 0.0 ! ! A12 A(7,2,8) 123.3512 -DE/DX = 0.0 ! ! A13 A(1,3,2) 87.6842 -DE/DX = 0.0 ! ! A14 A(1,4,2) 94.6082 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.1077 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 110.7162 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -110.0629 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.1146 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.4997 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 111.0139 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.1068 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -107.5991 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.7443 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.1136 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 108.3669 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -113.7415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.241523 -0.011086 0.270177 2 13 0 -1.211789 2.780381 -0.343873 3 35 0 -2.411374 1.102499 -1.830530 4 17 0 -2.076327 1.608709 1.557691 5 17 0 -5.376193 0.279712 0.490876 6 17 0 -2.274843 -1.935120 0.518295 7 17 0 -2.268176 4.673355 -0.472620 8 35 0 1.071192 2.598530 -0.476723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.505591 0.000000 3 Br 2.518370 2.542527 0.000000 4 Cl 2.374682 2.395034 3.442172 0.000000 5 Cl 2.165661 4.928733 3.854356 3.713953 0.000000 6 Cl 2.167473 4.910129 3.842232 3.698443 3.811116 7 Cl 4.841811 2.171607 3.823014 3.681171 5.467375 8 Br 5.095829 2.294063 4.024819 3.876269 6.919678 6 7 8 6 Cl 0.000000 7 Cl 6.682357 0.000000 8 Br 5.721887 3.931450 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.069824 -0.248192 -0.235370 2 13 0 -1.352192 0.510670 -0.179682 3 35 0 0.423108 0.206874 1.614882 4 17 0 0.329482 0.053523 -1.822598 5 17 0 3.495413 1.373860 -0.398856 6 17 0 2.647596 -2.337124 -0.213363 7 17 0 -1.825916 2.625964 -0.310043 8 35 0 -2.946565 -1.137960 -0.127502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332840 0.2536461 0.2227685 ********************************************************************** 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 -- -479.62233-479.57354-100.90003-100.84521-100.84509 Alpha occ. eigenvalues -- -100.84146 -62.17508 -62.12710 -55.80136 -55.79431 Alpha occ. eigenvalues -- -55.77767 -55.77706 -55.77531 -55.73021 -55.72761 Alpha occ. eigenvalues -- -55.72756 -9.46528 -9.41221 -9.41210 -9.40839 Alpha occ. eigenvalues -- -8.69271 -8.64483 -7.23328 -7.23080 -7.22647 Alpha occ. eigenvalues -- -7.18188 -7.18182 -7.17805 -7.17471 -7.17464 Alpha occ. eigenvalues -- -7.17439 -7.17437 -7.17082 -7.17079 -6.48015 Alpha occ. eigenvalues -- -6.47870 -6.47175 -6.43589 -6.42565 -6.42548 Alpha occ. eigenvalues -- -4.26044 -4.25457 -2.80968 -2.80899 -2.80881 Alpha occ. eigenvalues -- -2.80379 -2.80311 -2.80286 -2.57458 -2.57412 Alpha occ. eigenvalues -- -2.56876 -2.56766 -2.56629 -2.52840 -2.52503 Alpha occ. eigenvalues -- -2.52498 -2.51694 -2.51693 -0.90434 -0.85521 Alpha occ. eigenvalues -- -0.84779 -0.84159 -0.84058 -0.80259 -0.51400 Alpha occ. eigenvalues -- -0.49693 -0.44953 -0.43343 -0.42896 -0.40942 Alpha occ. eigenvalues -- -0.40339 -0.39280 -0.38792 -0.36874 -0.36167 Alpha occ. eigenvalues -- -0.35804 -0.35144 -0.35008 -0.34818 -0.34535 Alpha occ. eigenvalues -- -0.32903 -0.32679 Alpha virt. eigenvalues -- -0.10494 -0.08878 -0.06036 -0.00839 -0.00033 Alpha virt. eigenvalues -- 0.00140 0.02094 0.03305 0.12354 0.15282 Alpha virt. eigenvalues -- 0.15516 0.17439 0.17692 0.19498 0.20635 Alpha virt. eigenvalues -- 0.26648 0.49238 0.51554 0.52178 0.54252 Alpha virt. eigenvalues -- 0.55534 0.56383 0.56886 0.57565 0.62487 Alpha virt. eigenvalues -- 0.63607 0.64341 0.64847 0.65230 0.67377 Alpha virt. eigenvalues -- 0.68591 0.70201 0.72885 0.73697 0.76222 Alpha virt. eigenvalues -- 0.77104 0.80163 0.85749 0.97020 1.01263 Alpha virt. eigenvalues -- 24.41501 24.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.333729 -0.077927 0.161943 0.091147 0.264129 0.261367 2 Al -0.077927 11.466815 0.134994 0.062816 -0.002332 -0.001936 3 Br 0.161943 0.134994 35.014309 -0.043232 -0.016966 -0.017652 4 Cl 0.091147 0.062816 -0.043232 17.347931 -0.016751 -0.017534 5 Cl 0.264129 -0.002332 -0.016966 -0.016751 17.130039 -0.016300 6 Cl 0.261367 -0.001936 -0.017652 -0.017534 -0.016300 17.137431 7 Cl -0.002577 0.244167 -0.018318 -0.018005 0.000011 -0.000001 8 Br -0.004521 0.328098 -0.014731 -0.015135 0.000000 0.000011 7 8 1 Al -0.002577 -0.004521 2 Al 0.244167 0.328098 3 Br -0.018318 -0.014731 4 Cl -0.018005 -0.015135 5 Cl 0.000011 0.000000 6 Cl -0.000001 0.000011 7 Cl 17.159880 -0.016232 8 Br -0.016232 34.912800 Mulliken charges: 1 1 Al 0.972710 2 Al 0.845305 3 Br -0.200348 4 Cl -0.391237 5 Cl -0.341831 6 Cl -0.345386 7 Cl -0.348926 8 Br -0.190288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.972710 2 Al 0.845305 3 Br -0.200348 4 Cl -0.391237 5 Cl -0.341831 6 Cl -0.345386 7 Cl -0.348926 8 Br -0.190288 Electronic spatial extent (au): = 4641.8890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9931 Y= -0.8235 Z= 1.0526 Tot= 1.6650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.9697 YY= -129.4726 ZZ= -114.6971 XY= 2.4808 XZ= 0.8641 YZ= 0.9425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5899 YY= -6.0928 ZZ= 8.6827 XY= 2.4808 XZ= 0.8641 YZ= 0.9425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.8742 YYY= -35.8082 ZZZ= 46.2290 XYY= -32.5978 XXY= -17.9410 XXZ= 19.0120 XZZ= -23.2130 YZZ= -8.9637 YYZ= 17.9559 XYZ= -0.2566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3515.9635 YYYY= -1497.7461 ZZZZ= -721.4105 XXXY= 98.4704 XXXZ= 44.0039 YYYX= 163.5126 YYYZ= 15.9451 ZZZX= 29.5943 ZZZY= 14.0724 XXYY= -874.9133 XXZZ= -660.9258 YYZZ= -361.3770 XXYZ= 10.6876 YYXZ= 10.6826 ZZXY= 28.1519 N-N= 1.675042500249D+03 E-N=-2.112868055550D+04 KE= 7.443317471677D+03 1\1\GINC-CX1-29-17-3\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\15-Oct-20 13\0\\# opt b3lyp/3-21g geom=connectivity\\AlCl2Br Isomer 4 Optimisati on 3-21G\\0,1\Al,-3.241523288,-0.0110861463,0.2701769014\Al,-1.2117892 844,2.7803809158,-0.3438732751\Br,-2.4113741291,1.1024987495,-1.830530 3397\Cl,-2.0763266811,1.6087093357,1.5576910269\Cl,-5.3761932277,0.279 7116932,0.4908756319\Cl,-2.2748430363,-1.9351198094,0.5182952219\Cl,-2 .268176407,4.6733545294,-0.4726197951\Br,1.0711922935,2.598530092,-0.4 767234722\\Version=ES64L-G09RevD.01\State=1-A\HF=-7438.2253965\RMSD=3. 170e-09\RMSF=9.166e-06\Dipole=0.4869278,-0.0506583,-0.4352663\Quadrupo le=-1.150679,-4.9384309,6.0891099,1.2954687,1.1116828,1.716501\PG=C01 [X(Al2Br2Cl4)]\\@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 3 minutes 47.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:16:18 2013.