Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86440/Gau-30132.inp" -scrdir="/home/scan-user-1/run/86440/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30133. 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 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343771.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g geom=connectivity nosymm ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Al2Cl4Br2_5_321G ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -3.44262 1.2623 0. Cl -0.03279 1.45902 0. Cl 0.13115 -1.72131 0. Cl 3.86885 1.32787 0. Br -3.44232 -1.7541 -0.04678 Br 3.83625 -1.68813 0.00984 Al -1.7376 -0.04935 -0.02021 Al 2.09808 0.11453 0.0343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.1513 estimate D2E/DX2 ! ! R2 R(2,7) 2.2764 estimate D2E/DX2 ! ! R3 R(2,8) 2.5198 estimate D2E/DX2 ! ! R4 R(3,7) 2.5076 estimate D2E/DX2 ! ! R5 R(3,8) 2.6908 estimate D2E/DX2 ! ! R6 R(4,8) 2.1469 estimate D2E/DX2 ! ! R7 R(5,7) 2.411 estimate D2E/DX2 ! ! R8 R(6,8) 2.5043 estimate D2E/DX2 ! ! A1 A(7,2,8) 106.2535 estimate D2E/DX2 ! ! A2 A(7,3,8) 95.1608 estimate D2E/DX2 ! ! A3 A(1,7,2) 100.9224 estimate D2E/DX2 ! ! A4 A(1,7,5) 82.5778 estimate D2E/DX2 ! ! A5 A(2,7,3) 83.3166 estimate D2E/DX2 ! ! A6 A(3,7,5) 93.1853 estimate D2E/DX2 ! ! A7 A(2,8,3) 75.2682 estimate D2E/DX2 ! ! A8 A(2,8,4) 113.3118 estimate D2E/DX2 ! ! A9 A(3,8,6) 90.9237 estimate D2E/DX2 ! ! A10 A(4,8,6) 80.4551 estimate D2E/DX2 ! ! A11 L(1,7,3,5,-1) 175.7631 estimate D2E/DX2 ! ! A12 L(2,7,5,3,-1) 176.502 estimate D2E/DX2 ! ! A13 L(2,8,6,4,-1) 193.7668 estimate D2E/DX2 ! ! A14 L(3,8,4,6,-1) 171.3788 estimate D2E/DX2 ! ! A15 L(1,7,3,5,-2) 181.0524 estimate D2E/DX2 ! ! A16 L(2,7,5,3,-2) 180.1487 estimate D2E/DX2 ! ! A17 L(2,8,6,4,-2) 181.6573 estimate D2E/DX2 ! ! A18 L(3,8,4,6,-2) 178.4264 estimate D2E/DX2 ! ! D1 D(8,2,7,1) 178.6896 estimate D2E/DX2 ! ! D2 D(8,2,7,3) -0.2587 estimate D2E/DX2 ! ! D3 D(7,2,8,3) 0.2476 estimate D2E/DX2 ! ! D4 D(7,2,8,4) 178.3646 estimate D2E/DX2 ! ! D5 D(8,3,7,2) 0.2336 estimate D2E/DX2 ! ! D6 D(8,3,7,5) -179.9152 estimate D2E/DX2 ! ! D7 D(7,3,8,2) -0.2167 estimate D2E/DX2 ! ! D8 D(7,3,8,6) -179.0309 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 17 0 -3.442623 1.262295 0.000000 2 17 0 -0.032787 1.459016 0.000000 3 17 0 0.131148 -1.721311 0.000000 4 17 0 3.868852 1.327869 0.000000 5 35 0 -3.442317 -1.754098 -0.046779 6 35 0 3.836254 -1.688130 0.009841 7 13 0 -1.737600 -0.049348 -0.020208 8 13 0 2.098080 0.114530 0.034296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.415506 0.000000 3 Cl 4.655507 3.184550 0.000000 4 Cl 7.311769 3.903843 4.823685 0.000000 5 Br 3.016756 4.685209 3.573921 7.934350 0.000000 6 Br 7.854117 4.987395 3.705268 3.016191 7.279090 7 Al 2.151259 2.276392 2.507606 5.773166 2.411003 8 Al 5.658439 2.519804 2.690783 2.146858 5.847593 6 7 8 6 Br 0.000000 7 Al 5.809851 0.000000 8 Al 2.504283 3.839567 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7629476 0.1566697 0.1299836 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1538.0101562008 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.51D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.07206517 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.9993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -479.54134-479.53015-100.92674-100.87613-100.84697 Alpha occ. eigenvalues -- -100.81982 -62.09463 -62.08378 -55.82615 -55.80320 Alpha occ. eigenvalues -- -55.69806 -55.69528 -55.69465 -55.68694 -55.68450 Alpha occ. eigenvalues -- -55.68383 -9.49229 -9.43966 -9.41568 -9.38878 Alpha occ. eigenvalues -- -8.61195 -8.60165 -7.26096 -7.25650 -7.25389 Alpha occ. eigenvalues -- -7.20727 -7.20560 -7.20198 -7.18551 -7.17840 Alpha occ. eigenvalues -- -7.17685 -7.15813 -7.15183 -7.15003 -6.40375 Alpha occ. eigenvalues -- -6.39368 -6.39278 -6.39111 -6.38381 -6.38106 Alpha occ. eigenvalues -- -4.28112 -4.26088 -2.83075 -2.83058 -2.82849 Alpha occ. eigenvalues -- -2.81035 -2.81016 -2.80867 -2.49576 -2.49339 Alpha occ. eigenvalues -- -2.49152 -2.48516 -2.48358 -2.48351 -2.48288 Alpha occ. eigenvalues -- -2.48088 -2.47380 -2.47371 -0.92879 -0.86073 Alpha occ. eigenvalues -- -0.85790 -0.83431 -0.76046 -0.75491 -0.53227 Alpha occ. eigenvalues -- -0.49345 -0.45123 -0.43986 -0.43827 -0.41959 Alpha occ. eigenvalues -- -0.38692 -0.38023 -0.37741 -0.37074 -0.35413 Alpha occ. eigenvalues -- -0.34929 -0.33877 -0.31902 -0.29862 -0.29109 Alpha occ. eigenvalues -- -0.27492 -0.26407 Alpha virt. eigenvalues -- -0.18195 -0.13264 -0.12237 -0.09859 -0.02191 Alpha virt. eigenvalues -- 0.03636 0.05888 0.07116 0.10577 0.14509 Alpha virt. eigenvalues -- 0.14872 0.16215 0.16716 0.18395 0.18628 Alpha virt. eigenvalues -- 0.23080 0.49755 0.51470 0.52564 0.53151 Alpha virt. eigenvalues -- 0.54820 0.56154 0.57037 0.59640 0.61379 Alpha virt. eigenvalues -- 0.62697 0.63322 0.63403 0.64367 0.65637 Alpha virt. eigenvalues -- 0.66248 0.67212 0.68245 0.73204 0.74683 Alpha virt. eigenvalues -- 0.75221 0.83061 0.85998 0.93887 0.97635 Alpha virt. eigenvalues -- 24.25841 24.56445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.299241 -0.035218 0.001304 0.000000 -0.120542 0.000000 2 Cl -0.035218 17.334975 -0.069331 -0.010999 0.000786 -0.000002 3 Cl 0.001304 -0.069331 17.315391 0.000706 -0.029777 -0.021163 4 Cl 0.000000 -0.010999 0.000706 17.255033 0.000000 -0.117471 5 Br -0.120542 0.000786 -0.029777 0.000000 35.103382 0.000000 6 Br 0.000000 -0.000002 -0.021163 -0.117471 0.000000 35.098652 7 Al 0.216158 0.086172 0.102956 -0.001601 0.295864 -0.001090 8 Al -0.001327 0.084966 0.089655 0.196326 -0.000549 0.280160 7 8 1 Cl 0.216158 -0.001327 2 Cl 0.086172 0.084966 3 Cl 0.102956 0.089655 4 Cl -0.001601 0.196326 5 Br 0.295864 -0.000549 6 Br -0.001090 0.280160 7 Al 11.356799 -0.023250 8 Al -0.023250 11.391065 Mulliken charges: 1 1 Cl -0.359616 2 Cl -0.391349 3 Cl -0.389740 4 Cl -0.321993 5 Br -0.249163 6 Br -0.239086 7 Al 0.967994 8 Al 0.982954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.359616 2 Cl -0.391349 3 Cl -0.389740 4 Cl -0.321993 5 Br -0.249163 6 Br -0.239086 7 Al 0.967994 8 Al 0.982954 Electronic spatial extent (au): = 6835.4847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4685 Y= 1.5889 Z= 0.1057 Tot= 2.1662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.1730 YY= -130.5116 ZZ= -107.6788 XY= 1.6781 XZ= 0.1206 YZ= -0.0360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7186 YY= -2.0571 ZZ= 20.7757 XY= 1.6781 XZ= 0.1206 YZ= -0.0360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.5303 YYY= 103.6921 ZZZ= 1.7049 XYY= -17.5081 XXY= 24.0176 XXZ= 0.9184 XZZ= -17.0553 YZZ= 33.9417 YYZ= 0.5720 XYZ= 0.6260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6229.4089 YYYY= -1514.0456 ZZZZ= -131.9350 XXXY= -11.2316 XXXZ= -17.8792 YYYX= -10.0541 YYYZ= -3.7848 ZZZX= -14.1168 ZZZY= -3.7529 XXYY= -1297.4729 XXZZ= -960.5218 YYZZ= -269.7475 XXYZ= -1.3193 YYXZ= -5.7832 ZZXY= -0.7239 N-N= 1.538010156201D+03 E-N=-2.085794487618D+04 KE= 7.443395583262D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.002715878 0.046305663 0.000713314 2 17 0.026212600 0.009918302 0.000395802 3 17 0.004882240 0.022259687 0.000460715 4 17 -0.001473542 0.049767134 0.000095068 5 35 0.016460581 -0.022189530 -0.000631691 6 35 -0.025504205 -0.014323088 0.000856916 7 13 -0.022740564 -0.045762728 -0.000038049 8 13 0.004878768 -0.045975441 -0.001852076 ------------------------------------------------------------------- Cartesian Forces: Max 0.049767134 RMS 0.022646403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075964030 RMS 0.026249770 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 --- 0.00231 0.00234 0.00261 0.00338 0.01185 Eigenvalues --- 0.07039 0.07047 0.08501 0.08994 0.10235 Eigenvalues --- 0.12615 0.13038 0.14865 0.15756 0.19532 Eigenvalues --- 0.21763 0.22037 0.25000 RFO step: Lambda=-8.81039202D-02 EMin= 2.31232031D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.09767305 RMS(Int)= 0.00356164 Iteration 2 RMS(Cart)= 0.00396379 RMS(Int)= 0.00010179 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00010175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06529 0.03039 0.00000 0.05097 0.05097 4.11626 R2 4.30176 0.01766 0.00000 0.03512 0.03511 4.33686 R3 4.76174 -0.01270 0.00000 -0.03591 -0.03600 4.72574 R4 4.73869 -0.00900 0.00000 -0.02718 -0.02710 4.71159 R5 5.08484 -0.01509 0.00000 -0.04780 -0.04779 5.03705 R6 4.05697 0.02691 0.00000 0.04473 0.04473 4.10171 R7 4.55614 0.00406 0.00000 0.01203 0.01203 4.56816 R8 4.73241 -0.00740 0.00000 -0.02394 -0.02394 4.70847 A1 1.85447 -0.00249 0.00000 0.01300 0.01282 1.86730 A2 1.66087 0.00437 0.00000 0.02684 0.02704 1.68791 A3 1.76143 -0.03585 0.00000 -0.06147 -0.06152 1.69991 A4 1.44125 0.06675 0.00000 0.13041 0.13041 1.57166 A5 1.45415 -0.00400 0.00000 -0.02883 -0.02874 1.42541 A6 1.62639 -0.02689 0.00000 -0.04004 -0.04008 1.58631 A7 1.31368 0.00212 0.00000 -0.01099 -0.01112 1.30256 A8 1.97766 -0.04803 0.00000 -0.08472 -0.08467 1.89299 A9 1.58692 -0.03003 0.00000 -0.04590 -0.04585 1.54107 A10 1.40421 0.07596 0.00000 0.14192 0.14192 1.54612 A11 3.06764 0.03986 0.00000 0.09037 0.09033 3.15797 A12 3.08054 -0.03089 0.00000 -0.06887 -0.06882 3.01172 A13 3.38187 0.02794 0.00000 0.05720 0.05725 3.43912 A14 2.99112 0.04594 0.00000 0.09602 0.09607 3.08720 A15 3.15996 0.00011 0.00000 0.00083 0.00069 3.16065 A16 3.14419 0.00069 0.00000 0.00418 0.00419 3.14838 A17 3.17052 -0.00068 0.00000 -0.00700 -0.00699 3.16353 A18 3.11413 0.00000 0.00000 0.00347 0.00377 3.11790 D1 3.11872 0.00009 0.00000 0.00062 0.00048 3.11920 D2 -0.00452 0.00029 0.00000 0.00149 0.00145 -0.00306 D3 0.00432 -0.00028 0.00000 -0.00141 -0.00138 0.00294 D4 3.11305 0.00119 0.00000 0.00598 0.00569 3.11874 D5 0.00408 -0.00025 0.00000 -0.00134 -0.00131 0.00277 D6 -3.14011 -0.00094 0.00000 -0.00552 -0.00550 3.13757 D7 -0.00378 0.00021 0.00000 0.00119 0.00118 -0.00261 D8 -3.12468 -0.00065 0.00000 -0.00512 -0.00515 -3.12983 Item Value Threshold Converged? Maximum Force 0.075964 0.000450 NO RMS Force 0.026250 0.000300 NO Maximum Displacement 0.261216 0.001800 NO RMS Displacement 0.098815 0.001200 NO Predicted change in Energy=-3.756183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.367777 1.388907 0.006189 2 17 0 -0.006671 1.430867 -0.000847 3 17 0 0.135853 -1.700432 0.000636 4 17 0 3.788227 1.466098 -0.001204 5 35 0 -3.359411 -1.865942 -0.051877 6 35 0 3.728720 -1.797139 0.014758 7 13 0 -1.746532 -0.065612 -0.018812 8 13 0 2.106598 0.094075 0.028308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.361375 0.000000 3 Cl 4.671131 3.134542 0.000000 4 Cl 7.156424 3.795061 4.833917 0.000000 5 Br 3.255379 4.702385 3.499574 7.886304 0.000000 6 Br 7.778897 4.936944 3.594196 3.263819 7.088777 7 Al 2.178230 2.294970 2.493268 5.742822 2.417367 8 Al 5.625465 2.500754 2.665494 2.170529 5.807353 6 7 8 6 Br 0.000000 7 Al 5.742621 0.000000 8 Al 2.491617 3.856725 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6887958 0.1640844 0.1325226 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1533.7163389499 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.51D-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= -0.004923 -0.044054 -0.000107 Rot= 1.000000 0.000057 0.000280 0.000094 Ang= 0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.10572251 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001897906 0.022159744 0.000407401 2 17 0.023741192 0.010660039 0.000256741 3 17 0.004748094 0.018242632 0.000418320 4 17 -0.006590729 0.025390151 0.000196127 5 35 0.014014161 -0.002471070 -0.000354587 6 35 -0.021555928 0.005077925 0.000625667 7 13 -0.025263685 -0.038743941 -0.000002824 8 13 0.009008990 -0.040315481 -0.001546844 ------------------------------------------------------------------- Cartesian Forces: Max 0.040315481 RMS 0.016779850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039813299 RMS 0.014308213 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= -3.37D-02 DEPred=-3.76D-02 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0049D-01 Trust test= 8.96D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16769422 RMS(Int)= 0.01870045 Iteration 2 RMS(Cart)= 0.03626160 RMS(Int)= 0.00075901 Iteration 3 RMS(Cart)= 0.00047508 RMS(Int)= 0.00062578 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00062578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11626 0.01339 0.10193 0.00000 0.10193 4.21819 R2 4.33686 0.01658 0.07021 0.00000 0.07008 4.40694 R3 4.72574 -0.01076 -0.07200 0.00000 -0.07252 4.65322 R4 4.71159 -0.00656 -0.05419 0.00000 -0.05367 4.65792 R5 5.03705 -0.01266 -0.09558 0.00000 -0.09546 4.94159 R6 4.10171 0.01094 0.08946 0.00000 0.08946 4.19117 R7 4.56816 -0.00750 0.02405 0.00000 0.02405 4.59221 R8 4.70847 -0.01789 -0.04787 0.00000 -0.04787 4.66060 A1 1.86730 -0.00281 0.02565 0.00000 0.02454 1.89184 A2 1.68791 0.00343 0.05408 0.00000 0.05534 1.74325 A3 1.69991 -0.01898 -0.12304 0.00000 -0.12331 1.57660 A4 1.57166 0.03208 0.26082 0.00000 0.26082 1.83249 A5 1.42541 -0.00307 -0.05748 0.00000 -0.05692 1.36850 A6 1.58631 -0.01003 -0.08017 0.00000 -0.08045 1.50586 A7 1.30256 0.00245 -0.02224 0.00000 -0.02296 1.27960 A8 1.89299 -0.03019 -0.16934 0.00000 -0.16908 1.72391 A9 1.54107 -0.01204 -0.09169 0.00000 -0.09143 1.44964 A10 1.54612 0.03981 0.28384 0.00000 0.28384 1.82997 A11 3.15797 0.02205 0.18065 0.00000 0.18037 3.33835 A12 3.01172 -0.01310 -0.13764 0.00000 -0.13736 2.87435 A13 3.43912 0.00962 0.11449 0.00000 0.11476 3.55387 A14 3.08720 0.02777 0.19214 0.00000 0.19241 3.27961 A15 3.16065 0.00011 0.00138 0.00000 0.00051 3.16116 A16 3.14838 0.00065 0.00839 0.00000 0.00844 3.15682 A17 3.16353 -0.00077 -0.01398 0.00000 -0.01401 3.14952 A18 3.11790 0.00028 0.00754 0.00000 0.00932 3.12722 D1 3.11920 -0.00002 0.00096 0.00000 0.00006 3.11926 D2 -0.00306 0.00020 0.00291 0.00000 0.00261 -0.00046 D3 0.00294 -0.00019 -0.00277 0.00000 -0.00250 0.00044 D4 3.11874 0.00080 0.01138 0.00000 0.00954 3.12828 D5 0.00277 -0.00018 -0.00262 0.00000 -0.00235 0.00041 D6 3.13757 -0.00083 -0.01101 0.00000 -0.01079 3.12678 D7 -0.00261 0.00015 0.00235 0.00000 0.00220 -0.00040 D8 -3.12983 -0.00053 -0.01030 0.00000 -0.01000 -3.13983 Item Value Threshold Converged? Maximum Force 0.039813 0.000450 NO RMS Force 0.014308 0.000300 NO Maximum Displacement 0.479083 0.001800 NO RMS Displacement 0.198930 0.001200 NO Predicted change in Energy=-5.756833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.181404 1.626343 0.019224 2 17 0 0.046242 1.374788 -0.003317 3 17 0 0.144901 -1.657437 0.001310 4 17 0 3.585899 1.719618 -0.003554 5 35 0 -3.175722 -2.073397 -0.061802 6 35 0 3.498616 -1.994773 0.025168 7 13 0 -1.762862 -0.096762 -0.016012 8 13 0 2.123338 0.052442 0.016134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.237512 0.000000 3 Cl 4.674167 3.033833 0.000000 4 Cl 6.767983 3.556414 4.821305 0.000000 5 Br 3.700631 4.719581 3.347170 7.753055 0.000000 6 Br 7.598366 4.824276 3.370722 3.715527 6.675367 7 Al 2.232172 2.332054 2.464867 5.648773 2.430094 8 Al 5.533304 2.462378 2.614979 2.217870 5.710105 6 7 8 6 Br 0.000000 7 Al 5.593504 0.000000 8 Al 2.466285 3.889196 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5746587 0.1828427 0.1387210 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1537.8100351166 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.52D-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= -0.009483 -0.080604 -0.000090 Rot= 1.000000 0.000123 0.000618 0.000092 Ang= 0.07 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.12828848 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.004517266 -0.005709527 0.000000042 2 17 0.018745585 0.013821848 -0.000058457 3 17 0.003728923 0.009196509 0.000363278 4 17 -0.009892848 -0.003026513 0.000191832 5 35 0.006275718 0.016112395 -0.000047734 6 35 -0.009808818 0.020964137 0.000159900 7 13 -0.023834990 -0.024898247 0.000036837 8 13 0.010269164 -0.026460601 -0.000645697 ------------------------------------------------------------------- Cartesian Forces: Max 0.026460601 RMS 0.012298242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022874874 RMS 0.007312932 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 --- 0.00231 0.00231 0.00258 0.00337 0.01201 Eigenvalues --- 0.06692 0.07127 0.08376 0.09042 0.10294 Eigenvalues --- 0.11171 0.12717 0.14380 0.16342 0.19119 Eigenvalues --- 0.21840 0.22469 0.23271 RFO step: Lambda=-1.57399875D-02 EMin= 2.30776244D-03 Quartic linear search produced a step of 0.04907. Iteration 1 RMS(Cart)= 0.08017726 RMS(Int)= 0.01396446 Iteration 2 RMS(Cart)= 0.01329882 RMS(Int)= 0.00046790 Iteration 3 RMS(Cart)= 0.00002844 RMS(Int)= 0.00046770 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21819 -0.00728 0.00500 -0.02213 -0.01713 4.20107 R2 4.40694 0.01613 0.00344 0.09677 0.10009 4.50703 R3 4.65322 -0.00508 -0.00356 -0.05509 -0.05864 4.59458 R4 4.65792 -0.00050 -0.00263 -0.01047 -0.01313 4.64479 R5 4.94159 -0.00566 -0.00468 -0.06830 -0.07287 4.86873 R6 4.19117 -0.00880 0.00439 -0.02947 -0.02508 4.16608 R7 4.59221 -0.01675 0.00118 -0.16623 -0.16505 4.42717 R8 4.66060 -0.02287 -0.00235 -0.27257 -0.27492 4.38568 A1 1.89184 -0.00262 0.00120 -0.01630 -0.01529 1.87654 A2 1.74325 0.00214 0.00272 0.01624 0.01911 1.76236 A3 1.57660 -0.00125 -0.00605 -0.02842 -0.03402 1.54258 A4 1.83249 -0.00504 0.01280 0.00330 0.01625 1.84873 A5 1.36850 -0.00191 -0.00279 -0.01707 -0.01989 1.34860 A6 1.50586 0.00821 -0.00395 0.04327 0.03941 1.54527 A7 1.27960 0.00239 -0.00113 0.01714 0.01608 1.29568 A8 1.72391 -0.01182 -0.00830 -0.09432 -0.10277 1.62114 A9 1.44964 0.00788 -0.00449 0.05006 0.04541 1.49505 A10 1.82997 0.00157 0.01393 0.02755 0.04146 1.87143 A11 3.33835 0.00317 0.00885 0.04657 0.05566 3.39400 A12 2.87435 0.00631 -0.00674 0.02620 0.01952 2.89387 A13 3.55387 -0.01026 0.00563 -0.06677 -0.06130 3.49257 A14 3.27961 0.00944 0.00944 0.07761 0.08687 3.36648 A15 3.16116 0.00017 0.00003 0.01082 0.00963 3.17079 A16 3.15682 0.00075 0.00041 0.04501 0.04526 3.20207 A17 3.14952 -0.00062 -0.00069 -0.03038 -0.03077 3.11875 A18 3.12722 0.00023 0.00046 0.01026 0.01210 3.13933 D1 3.11926 -0.00033 0.00000 -0.01749 -0.01873 3.10053 D2 -0.00046 0.00005 0.00013 0.00243 0.00254 0.00209 D3 0.00044 -0.00005 -0.00012 -0.00234 -0.00246 -0.00202 D4 3.12828 0.00017 0.00047 0.00454 0.00365 3.13194 D5 0.00041 -0.00005 -0.00012 -0.00220 -0.00233 -0.00191 D6 3.12678 -0.00080 -0.00053 -0.04721 -0.04758 3.07920 D7 -0.00040 0.00005 0.00011 0.00212 0.00230 0.00190 D8 -3.13983 -0.00034 -0.00049 -0.02391 -0.02438 3.11898 Item Value Threshold Converged? Maximum Force 0.022875 0.000450 NO RMS Force 0.007313 0.000300 NO Maximum Displacement 0.260681 0.001800 NO RMS Displacement 0.083744 0.001200 NO Predicted change in Energy=-9.017707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.090599 1.636754 0.071417 2 17 0 0.108525 1.338101 -0.016744 3 17 0 0.152927 -1.685593 0.018656 4 17 0 3.447952 1.736564 -0.041955 5 35 0 -3.181052 -2.002266 -0.123590 6 35 0 3.479753 -1.905148 0.074261 7 13 0 -1.760677 -0.143173 -0.001885 8 13 0 2.122180 -0.024417 -0.003010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.214244 0.000000 3 Cl 4.643408 3.024227 0.000000 4 Cl 6.540296 3.363210 4.751002 0.000000 5 Br 3.645364 4.689434 3.352005 7.611124 0.000000 6 Br 7.464222 4.678902 3.334526 3.643705 6.664451 7 Al 2.223108 2.385018 2.457918 5.537584 2.342755 8 Al 5.471572 2.431347 2.576418 2.204596 5.661334 6 7 8 6 Br 0.000000 7 Al 5.529237 0.000000 8 Al 2.320803 3.884673 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5996801 0.1868532 0.1425658 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1562.3967047477 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.47D-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= -0.005557 0.038890 -0.003072 Rot= 0.999996 -0.000470 0.002747 -0.000204 Ang= -0.32 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.13822914 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001782897 -0.004059134 0.000690667 2 17 0.009830806 0.008222118 -0.000743762 3 17 0.001445463 0.005493603 0.000628777 4 17 -0.003143027 -0.001177228 -0.000342905 5 35 -0.001619438 0.003485950 -0.000455151 6 35 0.004035274 0.000519563 0.000042587 7 13 -0.009156569 -0.007880778 -0.000511061 8 13 -0.003175406 -0.004604093 0.000690848 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830806 RMS 0.004274369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009859060 RMS 0.003350410 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= -9.94D-03 DEPred=-9.02D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 8.4853D-01 1.2094D+00 Trust test= 1.10D+00 RLast= 4.03D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00231 0.00259 0.00341 0.01238 Eigenvalues --- 0.06630 0.07856 0.08087 0.09090 0.10317 Eigenvalues --- 0.11615 0.12718 0.13790 0.15485 0.18969 Eigenvalues --- 0.21343 0.21997 0.23355 RFO step: Lambda=-4.31333694D-03 EMin= 2.30564472D-03 Quartic linear search produced a step of 0.20007. Iteration 1 RMS(Cart)= 0.20241167 RMS(Int)= 0.02412316 Iteration 2 RMS(Cart)= 0.04335552 RMS(Int)= 0.00605375 Iteration 3 RMS(Cart)= 0.00137055 RMS(Int)= 0.00594306 Iteration 4 RMS(Cart)= 0.00000777 RMS(Int)= 0.00594306 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00594306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20107 -0.00430 -0.00343 -0.02073 -0.02416 4.17691 R2 4.50703 0.00986 0.02002 0.07037 0.08875 4.59578 R3 4.59458 -0.00101 -0.01173 -0.01502 -0.02530 4.56928 R4 4.64479 -0.00002 -0.00263 -0.00324 -0.00741 4.63738 R5 4.86873 -0.00218 -0.01458 -0.03010 -0.04300 4.82573 R6 4.16608 -0.00282 -0.00502 -0.01306 -0.01808 4.14801 R7 4.42717 -0.00176 -0.03302 -0.01643 -0.04945 4.37772 R8 4.38568 0.00194 -0.05500 0.04235 -0.01265 4.37303 A1 1.87654 -0.00065 -0.00306 -0.01198 -0.01914 1.85740 A2 1.76236 0.00234 0.00382 0.01260 0.01272 1.77508 A3 1.54258 0.00074 -0.00681 -0.00226 0.01683 1.55941 A4 1.84873 -0.00478 0.00325 -0.01407 0.00047 1.84920 A5 1.34860 -0.00195 -0.00398 -0.00969 -0.00951 1.33909 A6 1.54527 0.00613 0.00788 0.04685 0.05759 1.60286 A7 1.29568 0.00026 0.00322 0.00899 0.01535 1.31103 A8 1.62114 -0.00492 -0.02056 -0.05077 -0.07250 1.54864 A9 1.49505 0.00671 0.00908 0.05219 0.06001 1.55506 A10 1.87143 -0.00204 0.00830 -0.00899 -0.00067 1.87076 A11 3.39400 0.00135 0.01114 0.03277 0.05806 3.45206 A12 2.89387 0.00418 0.00390 0.03715 0.04809 2.94196 A13 3.49257 -0.00695 -0.01226 -0.05976 -0.07317 3.41940 A14 3.36648 0.00468 0.01738 0.04320 0.05935 3.42583 A15 3.17079 0.00161 0.00193 0.25858 0.25582 3.42661 A16 3.20207 0.00138 0.00905 0.18696 0.19161 3.39368 A17 3.11875 0.00002 -0.00616 0.00279 -0.00571 3.11304 A18 3.13933 -0.00074 0.00242 -0.05835 -0.05568 3.08365 D1 3.10053 -0.00197 -0.00375 -0.27365 -0.27769 2.82284 D2 0.00209 0.00003 0.00051 0.02318 0.02365 0.02574 D3 -0.00202 -0.00003 -0.00049 -0.02241 -0.02289 -0.02491 D4 3.13194 -0.00090 0.00073 -0.08320 -0.08347 3.04847 D5 -0.00191 -0.00003 -0.00047 -0.02127 -0.02196 -0.02387 D6 3.07920 -0.00141 -0.00952 -0.20823 -0.21357 2.86563 D7 0.00190 0.00003 0.00046 0.02117 0.02228 0.02418 D8 3.11898 -0.00020 -0.00488 0.00336 0.00087 3.11984 Item Value Threshold Converged? Maximum Force 0.009859 0.000450 NO RMS Force 0.003350 0.000300 NO Maximum Displacement 0.746957 0.001800 NO RMS Displacement 0.232865 0.001200 NO Predicted change in Energy=-3.211608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.049246 1.571551 0.466689 2 17 0 0.151734 1.335355 -0.146173 3 17 0 0.139517 -1.679221 0.182258 4 17 0 3.354467 1.710697 -0.322588 5 35 0 -3.213909 -1.909890 -0.491925 6 35 0 3.551127 -1.855539 0.324262 7 13 0 -1.768601 -0.153894 -0.051305 8 13 0 2.113919 -0.068236 0.015931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.267669 0.000000 3 Cl 4.562525 3.032440 0.000000 4 Cl 6.453671 3.229474 4.699183 0.000000 5 Br 3.614760 4.688147 3.428294 7.502060 0.000000 6 Br 7.438425 4.686043 3.419114 3.629757 6.814311 7 Al 2.210324 2.431985 2.453995 5.458582 2.316590 8 Al 5.436024 2.417958 2.553664 2.195031 5.659979 6 7 8 6 Br 0.000000 7 Al 5.597871 0.000000 8 Al 2.314106 3.884047 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6094987 0.1826343 0.1432175 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1561.5009147458 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-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= 0.009132 0.032090 -0.023879 Rot= 0.999889 -0.003846 0.014368 0.000398 Ang= -1.71 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.14464233 A.U. after 14 cycles NFock= 14 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001608906 -0.001928459 0.001929559 2 17 -0.000423424 0.003414686 -0.004677836 3 17 0.000871803 0.003164373 0.002514914 4 17 0.002525948 0.000736086 -0.000482595 5 35 -0.001543444 -0.000757301 -0.005325857 6 35 0.001736870 -0.000990096 0.001151851 7 13 -0.000403695 -0.001138039 0.005729525 8 13 -0.004372963 -0.002501250 -0.000839562 ------------------------------------------------------------------- Cartesian Forces: Max 0.005729525 RMS 0.002622175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011018014 RMS 0.003352135 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.41D-03 DEPred=-3.21D-03 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 1.4270D+00 1.5842D+00 Trust test= 2.00D+00 RLast= 5.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.20620 0.00034 0.00259 0.00286 0.00670 Eigenvalues --- 0.01408 0.07124 0.08074 0.09071 0.10020 Eigenvalues --- 0.10425 0.12308 0.13059 0.14911 0.18716 Eigenvalues --- 0.20540 0.21819 0.23131 RFO step: Lambda=-2.06943200D-01 EMin=-2.06197579D-01 I= 1 Eig= -2.06D-01 Dot1= 7.44D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.44D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.66D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.19960423 RMS(Int)= 0.02248418 Iteration 2 RMS(Cart)= 0.04415473 RMS(Int)= 0.00292530 Iteration 3 RMS(Cart)= 0.00100579 RMS(Int)= 0.00276796 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00276796 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00276796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17691 -0.00198 0.00000 0.05341 0.05341 4.23032 R2 4.59578 0.00239 0.00000 -0.19611 -0.19653 4.39926 R3 4.56928 0.00252 0.00000 0.08528 0.08538 4.65466 R4 4.63738 -0.00200 0.00000 -0.03510 -0.03524 4.60214 R5 4.82573 -0.00216 0.00000 0.02361 0.02401 4.84973 R6 4.14801 0.00210 0.00000 0.08383 0.08383 4.23184 R7 4.37772 0.00255 0.00000 0.10818 0.10818 4.48590 R8 4.37303 0.00200 0.00000 -0.00479 -0.00479 4.36823 A1 1.85740 -0.00191 0.00000 -0.01139 -0.01306 1.84434 A2 1.77508 0.00064 0.00000 -0.03753 -0.03811 1.73696 A3 1.55941 0.00146 0.00000 0.02406 0.03271 1.59212 A4 1.84920 -0.00003 0.00000 0.09423 0.09894 1.94814 A5 1.33909 0.00064 0.00000 0.05341 0.05535 1.39444 A6 1.60286 0.00228 0.00000 -0.07850 -0.07721 1.52565 A7 1.31103 0.00066 0.00000 -0.00378 -0.00367 1.30736 A8 1.54864 0.00194 0.00000 0.17495 0.17478 1.72342 A9 1.55506 -0.00003 0.00000 -0.15919 -0.15913 1.39593 A10 1.87076 -0.00241 0.00000 -0.00846 -0.00838 1.86238 A11 3.45206 0.00226 0.00000 0.01573 0.02173 3.47379 A12 2.94196 0.00292 0.00000 -0.02509 -0.02187 2.92009 A13 3.41940 -0.00047 0.00000 0.16649 0.16640 3.58580 A14 3.42583 -0.00244 0.00000 -0.16765 -0.16751 3.25831 A15 3.42661 0.00314 0.00000 0.03842 0.04126 3.46787 A16 3.39368 0.01102 0.00000 0.26611 0.26506 3.65875 A17 3.11304 -0.00190 0.00000 -0.05095 -0.05122 3.06182 A18 3.08365 -0.00089 0.00000 0.00363 -0.00122 3.08243 D1 2.82284 -0.00673 0.00000 -0.11334 -0.10633 2.71651 D2 0.02574 -0.00055 0.00000 -0.01552 -0.01580 0.00994 D3 -0.02491 0.00054 0.00000 0.01499 0.01529 -0.00962 D4 3.04847 -0.00085 0.00000 0.00888 0.01376 3.06223 D5 -0.02387 0.00047 0.00000 0.01417 0.01456 -0.00931 D6 2.86563 -0.01055 0.00000 -0.25195 -0.25050 2.61513 D7 0.02418 -0.00048 0.00000 -0.01550 -0.01521 0.00897 D8 3.11984 -0.00266 0.00000 -0.07688 -0.07719 3.04266 Item Value Threshold Converged? Maximum Force 0.011018 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.572652 0.001800 NO RMS Displacement 0.230359 0.001200 NO Predicted change in Energy=-4.416367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.092665 1.523554 0.742650 2 17 0 0.018011 1.373161 -0.234117 3 17 0 0.150401 -1.637922 0.292161 4 17 0 3.568964 1.623485 -0.529300 5 35 0 -2.972753 -1.966964 -0.794960 6 35 0 3.276064 -1.868247 0.498542 7 13 0 -1.741783 -0.123360 0.054120 8 13 0 2.072768 0.027115 -0.051945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.263893 0.000000 3 Cl 4.551411 3.059594 0.000000 4 Cl 6.782709 3.571983 4.795638 0.000000 5 Br 3.816064 4.518368 3.323280 7.466992 0.000000 6 Br 7.219737 4.653861 3.140925 3.651636 6.382053 7 Al 2.238589 2.327988 2.435348 5.621021 2.373837 8 Al 5.436212 2.463138 2.566369 2.239391 5.475920 6 7 8 6 Br 0.000000 7 Al 5.331128 0.000000 8 Al 2.311570 3.818990 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5706995 0.1930335 0.1521469 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1572.3364575658 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.51D-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= -0.008467 -0.020827 -0.031258 Rot= 0.999899 -0.002906 0.013897 -0.000557 Ang= -1.63 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.14184362 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.005307903 -0.011003326 0.001239069 2 17 0.018346197 0.010832223 -0.007626988 3 17 -0.007075655 0.010122279 0.005704652 4 17 -0.013471290 -0.006062274 0.001051807 5 35 -0.001235291 0.012949616 -0.001452462 6 35 0.014155659 -0.001260147 0.001723781 7 13 -0.018085461 -0.016236780 -0.000664868 8 13 0.002057938 0.000658407 0.000025009 ------------------------------------------------------------------- Cartesian Forces: Max 0.018346197 RMS 0.009218128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022985422 RMS 0.009979629 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62968. Iteration 1 RMS(Cart)= 0.14574852 RMS(Int)= 0.00803653 Iteration 2 RMS(Cart)= 0.00838507 RMS(Int)= 0.00064452 Iteration 3 RMS(Cart)= 0.00001179 RMS(Int)= 0.00064448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23032 -0.01092 -0.03363 0.00000 -0.03363 4.19669 R2 4.39926 0.01468 0.12375 0.00000 0.12385 4.52311 R3 4.65466 -0.00428 -0.05376 0.00000 -0.05379 4.60086 R4 4.60214 -0.00107 0.02219 0.00000 0.02222 4.62436 R5 4.84973 0.00447 -0.01512 0.00000 -0.01522 4.83452 R6 4.23184 -0.01354 -0.05279 0.00000 -0.05279 4.17905 R7 4.48590 -0.00890 -0.06812 0.00000 -0.06812 4.41778 R8 4.36823 0.00881 0.00302 0.00000 0.00302 4.37125 A1 1.84434 0.00301 0.00822 0.00000 0.00864 1.85298 A2 1.73696 0.00445 0.02400 0.00000 0.02416 1.76112 A3 1.59212 0.00745 -0.02059 0.00000 -0.02268 1.56944 A4 1.94814 -0.01075 -0.06230 0.00000 -0.06337 1.88477 A5 1.39444 -0.00502 -0.03485 0.00000 -0.03534 1.35910 A6 1.52565 0.01741 0.04862 0.00000 0.04834 1.57399 A7 1.30736 -0.00244 0.00231 0.00000 0.00227 1.30962 A8 1.72342 -0.01406 -0.11005 0.00000 -0.11002 1.61340 A9 1.39593 0.02299 0.10020 0.00000 0.10021 1.49613 A10 1.86238 -0.00605 0.00528 0.00000 0.00527 1.86765 A11 3.47379 0.00667 -0.01368 0.00000 -0.01502 3.45877 A12 2.92009 0.01239 0.01377 0.00000 0.01301 2.93310 A13 3.58580 -0.02011 -0.10478 0.00000 -0.10475 3.48105 A14 3.25831 0.01693 0.10548 0.00000 0.10547 3.36378 A15 3.46787 0.00812 -0.02598 0.00000 -0.02685 3.44102 A16 3.65875 0.01063 -0.16691 0.00000 -0.16673 3.49202 A17 3.06182 -0.00195 0.03225 0.00000 0.03239 3.09420 A18 3.08243 -0.00222 0.00077 0.00000 0.00189 3.08432 D1 2.71651 -0.01244 0.06696 0.00000 0.06545 2.78195 D2 0.00994 0.00036 0.00995 0.00000 0.01000 0.01993 D3 -0.00962 -0.00033 -0.00963 0.00000 -0.00968 -0.01930 D4 3.06223 -0.00450 -0.00867 0.00000 -0.00979 3.05244 D5 -0.00931 -0.00032 -0.00917 0.00000 -0.00924 -0.01856 D6 2.61513 -0.01095 0.15774 0.00000 0.15748 2.77261 D7 0.00897 0.00034 0.00958 0.00000 0.00949 0.01846 D8 3.04266 -0.00176 0.04860 0.00000 0.04872 3.09138 Item Value Threshold Converged? Maximum Force 0.022985 0.000450 NO RMS Force 0.009980 0.000300 NO Maximum Displacement 0.356942 0.001800 NO RMS Displacement 0.145442 0.001200 NO Predicted change in Energy=-1.541793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.065855 1.556903 0.568260 2 17 0 0.103598 1.351728 -0.179340 3 17 0 0.143144 -1.663507 0.224072 4 17 0 3.437815 1.684595 -0.400628 5 35 0 -3.131785 -1.938902 -0.606074 6 35 0 3.451350 -1.866286 0.389959 7 13 0 -1.758990 -0.142207 -0.012292 8 13 0 2.099730 -0.031500 -0.006808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.262887 0.000000 3 Cl 4.559295 3.042358 0.000000 4 Cl 6.576684 3.358091 4.738659 0.000000 5 Br 3.688368 4.634442 3.389712 7.505437 0.000000 6 Br 7.363693 4.678372 3.318564 3.637852 6.658455 7 Al 2.220791 2.393528 2.447107 5.522208 2.337789 8 Al 5.434795 2.434673 2.558316 2.211458 5.600541 6 7 8 6 Br 0.000000 7 Al 5.502899 0.000000 8 Al 2.313167 3.860311 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5937566 0.1863603 0.1460800 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1564.3702311564 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.004201 -0.010665 -0.012049 Rot= 0.999986 -0.000970 0.005153 -0.000189 Ang= -0.60 deg. B after Tr= 0.004817 0.010273 0.018977 Rot= 0.999960 0.001933 -0.008737 0.000366 Ang= 1.03 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.14599768 A.U. after 10 cycles NFock= 10 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002846127 -0.005625825 0.001977189 2 17 0.007025825 0.005701410 -0.005569033 3 17 -0.001124286 0.005716759 0.003684144 4 17 -0.004125422 -0.002469405 0.000021167 5 35 -0.000641436 0.004896289 -0.004152629 6 35 0.005359026 -0.000887725 0.001261142 7 13 -0.007173436 -0.006426211 0.003318991 8 13 -0.002166398 -0.000905291 -0.000540971 ------------------------------------------------------------------- Cartesian Forces: Max 0.007173436 RMS 0.004130580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011138113 RMS 0.004794938 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00258 0.00285 0.00613 0.01323 Eigenvalues --- 0.06248 0.07901 0.09031 0.09626 0.10374 Eigenvalues --- 0.11274 0.12359 0.13166 0.16160 0.19124 Eigenvalues --- 0.21477 0.23096 0.23420 RFO step: Lambda=-1.89641348D-02 EMin= 3.71874710D-04 Quartic linear search produced a step of -0.00968. Iteration 1 RMS(Cart)= 0.23365089 RMS(Int)= 0.08522664 Iteration 2 RMS(Cart)= 0.15426330 RMS(Int)= 0.03158002 Iteration 3 RMS(Cart)= 0.05894092 RMS(Int)= 0.01788095 Iteration 4 RMS(Cart)= 0.00228197 RMS(Int)= 0.01777245 Iteration 5 RMS(Cart)= 0.00004905 RMS(Int)= 0.01777243 Iteration 6 RMS(Cart)= 0.00000201 RMS(Int)= 0.01777243 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.01777243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19669 -0.00546 -0.00019 -0.01885 -0.01905 4.17764 R2 4.52311 0.00655 0.00070 0.03906 0.03683 4.55994 R3 4.60086 -0.00082 -0.00031 0.03115 0.03394 4.63480 R4 4.62436 -0.00149 0.00013 -0.05427 -0.05739 4.56697 R5 4.83452 -0.00061 -0.00009 -0.07674 -0.07392 4.76059 R6 4.17905 -0.00442 -0.00030 0.03343 0.03313 4.21218 R7 4.41778 -0.00233 -0.00039 0.00769 0.00731 4.42509 R8 4.37125 0.00405 0.00002 0.01702 0.01703 4.38829 A1 1.85298 -0.00061 0.00004 -0.06062 -0.06926 1.78373 A2 1.76112 0.00149 0.00014 -0.00290 -0.01262 1.74850 A3 1.56944 0.00365 -0.00010 0.07604 0.14833 1.71776 A4 1.88477 -0.00416 -0.00034 0.07457 0.10866 1.99343 A5 1.35910 -0.00099 -0.00019 0.03014 0.04030 1.39941 A6 1.57399 0.00744 0.00028 0.07585 0.08123 1.65522 A7 1.30962 0.00012 0.00001 0.03403 0.04193 1.35155 A8 1.61340 -0.00479 -0.00063 -0.00331 -0.00407 1.60933 A9 1.49613 0.00708 0.00057 0.00572 0.00619 1.50232 A10 1.86765 -0.00217 0.00003 -0.02593 -0.02582 1.84183 A11 3.45877 0.00328 -0.00006 0.15042 0.18988 3.64865 A12 2.93310 0.00645 0.00009 0.10600 0.12153 3.05462 A13 3.48105 -0.00697 -0.00060 -0.02924 -0.02989 3.45116 A14 3.36378 0.00491 0.00060 -0.02020 -0.01963 3.34415 A15 3.44102 0.00553 -0.00014 0.23446 0.21474 3.65576 A16 3.49202 0.01114 -0.00095 0.51445 0.49131 3.98333 A17 3.09420 -0.00195 0.00018 -0.06993 -0.07121 3.02299 A18 3.08432 -0.00145 -0.00001 -0.08363 -0.08549 2.99883 D1 2.78195 -0.00907 0.00040 -0.38767 -0.36127 2.42068 D2 0.01993 -0.00021 0.00006 -0.01872 -0.01913 0.00080 D3 -0.01930 0.00021 -0.00005 0.01809 0.01852 -0.00078 D4 3.05244 -0.00198 -0.00004 -0.08230 -0.08089 2.97155 D5 -0.01856 0.00019 -0.00005 0.01669 0.01778 -0.00078 D6 2.77261 -0.01095 0.00090 -0.49776 -0.47353 2.29908 D7 0.01846 -0.00016 0.00006 -0.01662 -0.01769 0.00077 D8 3.09138 -0.00229 0.00028 -0.11518 -0.11380 2.97758 Item Value Threshold Converged? Maximum Force 0.011138 0.000450 NO RMS Force 0.004795 0.000300 NO Maximum Displacement 1.232643 0.001800 NO RMS Displacement 0.420166 0.001200 NO Predicted change in Energy=-1.598125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.048101 1.276099 1.188497 2 17 0 0.066046 1.370882 -0.413175 3 17 0 0.113477 -1.607812 0.480822 4 17 0 3.405710 1.465333 -0.905836 5 35 0 -2.928060 -1.659154 -1.258360 6 35 0 3.399847 -1.711576 0.837652 7 13 0 -1.757167 -0.132178 0.076070 8 13 0 2.027256 -0.050772 -0.028519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.503177 0.000000 3 Cl 4.337432 3.110321 0.000000 4 Cl 6.787762 3.377128 4.712308 0.000000 5 Br 3.823248 4.342825 3.504046 7.071304 0.000000 6 Br 7.115148 4.709602 3.307314 3.623884 6.666216 7 Al 2.210712 2.413018 2.416739 5.492857 2.341655 8 Al 5.385254 2.452633 2.519197 2.228990 5.352996 6 7 8 6 Br 0.000000 7 Al 5.446953 0.000000 8 Al 2.322182 3.786743 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5753501 0.1821657 0.1589788 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1566.6715063324 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.50D-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= 0.033237 0.090075 -0.046027 Rot= 0.999611 -0.007922 0.026748 0.000499 Ang= -3.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.16780720 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.007019875 -0.007676730 0.000802803 2 17 0.000280186 -0.000558513 -0.002645705 3 17 -0.005904887 0.006164606 0.005319528 4 17 -0.007624452 -0.004942289 0.001346422 5 35 0.001755584 0.008848723 -0.000257754 6 35 0.003816308 0.001044376 0.002347393 7 13 -0.003681726 -0.005129012 -0.004158455 8 13 0.004339112 0.002248839 -0.002754232 ------------------------------------------------------------------- Cartesian Forces: Max 0.008848723 RMS 0.004532399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012193466 RMS 0.005908786 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.18D-02 DEPred=-1.60D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-01 DXNew= 2.4000D+00 2.6666D+00 Trust test= 1.36D+00 RLast= 8.89D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04721 0.00029 0.00279 0.00718 0.01184 Eigenvalues --- 0.03930 0.07769 0.08025 0.08476 0.09029 Eigenvalues --- 0.10278 0.11229 0.12871 0.14171 0.18737 Eigenvalues --- 0.20163 0.22088 0.22882 RFO step: Lambda=-5.49353314D-02 EMin=-4.72084148D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.32322453 RMS(Int)= 0.08650838 Iteration 2 RMS(Cart)= 0.18673930 RMS(Int)= 0.02538194 Iteration 3 RMS(Cart)= 0.03109826 RMS(Int)= 0.01262818 Iteration 4 RMS(Cart)= 0.00062566 RMS(Int)= 0.01261395 Iteration 5 RMS(Cart)= 0.00000233 RMS(Int)= 0.01261395 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01261395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17764 -0.00858 0.00000 -0.09169 -0.09169 4.08595 R2 4.55994 -0.00214 0.00000 -0.22025 -0.21447 4.34547 R3 4.63480 -0.00182 0.00000 -0.00554 -0.01113 4.62367 R4 4.56697 -0.00415 0.00000 -0.14695 -0.14034 4.42663 R5 4.76059 0.00175 0.00000 0.06438 0.05847 4.81906 R6 4.21218 -0.00860 0.00000 -0.07012 -0.07012 4.14206 R7 4.42509 -0.00650 0.00000 -0.14565 -0.14565 4.27944 R8 4.38829 0.00238 0.00000 -0.03235 -0.03235 4.35593 A1 1.78373 0.00032 0.00000 -0.01324 -0.02771 1.75602 A2 1.74850 -0.00013 0.00000 -0.05086 -0.06393 1.68457 A3 1.71776 0.00486 0.00000 0.06383 0.07891 1.79667 A4 1.99343 -0.00096 0.00000 0.12913 0.14012 2.13355 A5 1.39941 0.00047 0.00000 0.07107 0.08215 1.48156 A6 1.65522 0.00997 0.00000 0.16740 0.16358 1.81880 A7 1.35155 -0.00066 0.00000 -0.00710 0.00322 1.35477 A8 1.60933 -0.00500 0.00000 0.02372 0.05274 1.66207 A9 1.50232 0.00757 0.00000 0.03284 0.06122 1.56354 A10 1.84183 -0.00050 0.00000 0.03580 0.03565 1.87748 A11 3.64865 0.00901 0.00000 0.29653 0.30370 3.95234 A12 3.05462 0.01044 0.00000 0.23847 0.24573 3.30035 A13 3.45116 -0.00550 0.00000 0.05951 0.08839 3.53955 A14 3.34415 0.00707 0.00000 0.06863 0.09687 3.44102 A15 3.65576 0.00837 0.00000 0.46265 0.46354 4.11929 A16 3.98333 0.00884 0.00000 0.10807 0.10115 4.08447 A17 3.02299 -0.00530 0.00000 -0.32834 -0.31592 2.70707 A18 2.99883 -0.00306 0.00000 -0.17360 -0.15574 2.84309 D1 2.42068 -0.01219 0.00000 -0.45369 -0.44377 1.97691 D2 0.00080 0.00078 0.00000 0.08187 0.08314 0.08395 D3 -0.00078 -0.00075 0.00000 -0.07926 -0.07784 -0.07862 D4 2.97155 -0.00581 0.00000 -0.32572 -0.31408 2.65747 D5 -0.00078 -0.00075 0.00000 -0.07913 -0.07890 -0.07967 D6 2.29908 -0.00959 0.00000 -0.18720 -0.18004 2.11904 D7 0.00077 0.00075 0.00000 0.07857 0.07558 0.07635 D8 2.97758 -0.00481 0.00000 -0.31431 -0.30473 2.67285 Item Value Threshold Converged? Maximum Force 0.012193 0.000450 NO RMS Force 0.005909 0.000300 NO Maximum Displacement 1.197995 0.001800 NO RMS Displacement 0.504874 0.001200 NO Predicted change in Energy=-5.133601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.629026 0.667859 1.709265 2 17 0 0.019749 1.383494 -0.449849 3 17 0 -0.012150 -1.603091 0.495746 4 17 0 3.299941 1.038817 -1.393286 5 35 0 -2.887008 -1.178875 -1.689428 6 35 0 3.244595 -1.187771 1.471603 7 13 0 -1.705166 -0.094230 -0.090951 8 13 0 1.948072 -0.075382 -0.075950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.491406 0.000000 3 Cl 3.671223 3.132867 0.000000 4 Cl 6.701946 3.430530 4.638757 0.000000 5 Br 3.876608 4.068357 3.635898 6.579072 0.000000 6 Br 6.164355 4.550057 3.425080 3.628822 6.898460 7 Al 2.162192 2.299523 2.342473 5.294428 2.264582 8 Al 4.968825 2.446743 2.550137 2.191886 5.215266 6 7 8 6 Br 0.000000 7 Al 5.304483 0.000000 8 Al 2.305061 3.653317 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5957764 0.1842065 0.1749156 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1594.9744348466 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-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= -0.026606 0.208148 0.029401 Rot= 0.999688 0.003241 0.024770 -0.000043 Ang= 2.86 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.19019445 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.003982683 0.001653541 0.003707656 2 17 0.009882206 0.010958436 -0.006035680 3 17 0.006939015 -0.002201205 -0.004944181 4 17 -0.004476175 -0.002562287 -0.004768252 5 35 -0.005375160 0.001282646 -0.010183586 6 35 0.001861634 0.001870637 0.004732664 7 13 -0.002246811 -0.008592409 0.011648129 8 13 -0.002602026 -0.002409359 0.005843251 ------------------------------------------------------------------- Cartesian Forces: Max 0.011648129 RMS 0.005909657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012922450 RMS 0.006455830 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.24D-02 DEPred=-5.13D-02 R= 4.36D-01 Trust test= 4.36D-01 RLast= 1.07D+00 DXMaxT set to 2.40D+00 ITU= 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00296 0.00604 0.00926 0.03027 Eigenvalues --- 0.05394 0.07703 0.08019 0.09026 0.09663 Eigenvalues --- 0.10215 0.10903 0.12629 0.14478 0.19199 Eigenvalues --- 0.22092 0.22776 0.23190 RFO step: Lambda=-2.71736510D-02 EMin= 5.54281994D-04 Quartic linear search produced a step of 0.25639. Iteration 1 RMS(Cart)= 0.31733759 RMS(Int)= 0.06813901 Iteration 2 RMS(Cart)= 0.16638977 RMS(Int)= 0.01739854 Iteration 3 RMS(Cart)= 0.01174260 RMS(Int)= 0.01409512 Iteration 4 RMS(Cart)= 0.00020434 RMS(Int)= 0.01409493 Iteration 5 RMS(Cart)= 0.00000531 RMS(Int)= 0.01409493 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.01409493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08595 0.00537 -0.02351 -0.05437 -0.07788 4.00807 R2 4.34547 0.01152 -0.05499 0.17446 0.12460 4.47007 R3 4.62367 -0.00062 -0.00285 -0.00564 -0.01265 4.61103 R4 4.42663 0.00507 -0.03598 -0.00692 -0.03836 4.38827 R5 4.81906 -0.00325 0.01499 -0.09239 -0.08241 4.73665 R6 4.14206 -0.00120 -0.01798 -0.03222 -0.05020 4.09187 R7 4.27944 0.00938 -0.03734 0.02088 -0.01646 4.26298 R8 4.35593 0.00332 -0.00830 0.05236 0.04407 4.40000 A1 1.75602 -0.00464 -0.00710 -0.08529 -0.10365 1.65237 A2 1.68457 -0.00203 -0.01639 -0.01332 -0.04373 1.64084 A3 1.79667 0.00779 0.02023 0.19974 0.23498 2.03165 A4 2.13355 -0.00406 0.03593 0.02080 0.06479 2.19834 A5 1.48156 0.00183 0.02106 0.03416 0.06324 1.54480 A6 1.81880 0.00678 0.04194 0.15414 0.19173 2.01052 A7 1.35477 0.00531 0.00083 0.07764 0.09027 1.44504 A8 1.66207 -0.00445 0.01352 -0.06678 -0.02253 1.63954 A9 1.56354 0.00640 0.01570 0.15901 0.19875 1.76228 A10 1.87748 0.00279 0.00914 -0.00236 0.00850 1.88598 A11 3.95234 0.00272 0.07787 0.17493 0.25652 4.20887 A12 3.30035 0.00861 0.06300 0.18830 0.25497 3.55532 A13 3.53955 -0.00166 0.02266 -0.06914 -0.01403 3.52552 A14 3.44102 0.00919 0.02484 0.15664 0.20724 3.64827 A15 4.11929 -0.00580 0.11885 -0.19824 -0.08716 4.03213 A16 4.08447 0.00964 0.02593 0.37397 0.39470 4.47918 A17 2.70707 -0.00661 -0.08100 -0.12805 -0.20645 2.50063 A18 2.84309 -0.01232 -0.03993 -0.19287 -0.20793 2.63516 D1 1.97691 -0.00122 -0.11378 -0.05774 -0.16932 1.80759 D2 0.08395 -0.00328 0.02132 -0.09063 -0.07151 0.01243 D3 -0.07862 0.00301 -0.01996 0.08457 0.06701 -0.01161 D4 2.65747 -0.01292 -0.08053 -0.17574 -0.24058 2.41689 D5 -0.07967 0.00302 -0.02023 0.08341 0.06758 -0.01209 D6 2.11904 -0.00661 -0.04616 -0.29057 -0.32712 1.79192 D7 0.07635 -0.00276 0.01938 -0.07782 -0.06453 0.01181 D8 2.67285 -0.01141 -0.07813 -0.22555 -0.26578 2.40707 Item Value Threshold Converged? Maximum Force 0.012922 0.000450 NO RMS Force 0.006456 0.000300 NO Maximum Displacement 1.340662 0.001800 NO RMS Displacement 0.457320 0.001200 NO Predicted change in Energy=-2.563353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.640584 0.119397 1.884205 2 17 0 0.042045 1.398581 -0.508168 3 17 0 -0.016766 -1.696911 0.548612 4 17 0 3.040374 0.458956 -1.731050 5 35 0 -2.679335 -0.469427 -1.970404 6 35 0 3.331655 -0.566920 1.747239 7 13 0 -1.666160 -0.150222 0.019705 8 13 0 1.867779 -0.142632 -0.012989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815266 0.000000 3 Cl 3.459365 3.271438 0.000000 4 Cl 6.742303 3.371693 4.380722 0.000000 5 Br 3.899517 3.610193 3.865415 5.799505 0.000000 6 Br 6.013104 4.446525 3.731690 3.638098 7.068407 7 Al 2.120980 2.365460 2.322174 5.058429 2.255870 8 Al 4.898300 2.440050 2.506529 2.165322 4.961302 6 7 8 6 Br 0.000000 7 Al 5.304354 0.000000 8 Al 2.328381 3.534099 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6130809 0.2001707 0.1698475 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1603.3982308844 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.44D-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= 0.059519 0.279922 -0.008086 Rot= 0.999893 -0.006647 0.012877 -0.001759 Ang= -1.67 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.20437044 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.008750595 0.006224586 0.013493278 2 17 0.004275272 0.000329531 0.012225509 3 17 0.014825834 -0.001318714 -0.008432150 4 17 0.000819976 -0.004368132 -0.009898621 5 35 -0.008107051 -0.004316107 -0.009220638 6 35 -0.008301075 0.003091020 0.000304412 7 13 0.004727497 0.001394527 -0.007388207 8 13 0.000510141 -0.001036712 0.008916418 ------------------------------------------------------------------- Cartesian Forces: Max 0.014825834 RMS 0.007312270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016673448 RMS 0.007225056 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.42D-02 DEPred=-2.56D-02 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-01 DXNew= 4.0363D+00 2.8485D+00 Trust test= 5.53D-01 RLast= 9.49D-01 DXMaxT set to 2.85D+00 ITU= 1 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00287 0.00971 0.02558 0.03010 Eigenvalues --- 0.04237 0.07575 0.08068 0.08969 0.09342 Eigenvalues --- 0.10118 0.10339 0.12326 0.14316 0.19448 Eigenvalues --- 0.20858 0.22290 0.23036 RFO step: Lambda=-2.58134366D-02 EMin= 1.95051665D-03 Quartic linear search produced a step of -0.06159. Iteration 1 RMS(Cart)= 0.21525674 RMS(Int)= 0.04233672 Iteration 2 RMS(Cart)= 0.08862723 RMS(Int)= 0.01461566 Iteration 3 RMS(Cart)= 0.00423856 RMS(Int)= 0.01418675 Iteration 4 RMS(Cart)= 0.00008536 RMS(Int)= 0.01418672 Iteration 5 RMS(Cart)= 0.00000211 RMS(Int)= 0.01418672 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01418672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00807 0.01667 0.00480 0.04760 0.05239 4.06046 R2 4.47007 0.00337 -0.00767 0.06797 0.06509 4.53516 R3 4.61103 -0.00327 0.00078 -0.06248 -0.06654 4.54449 R4 4.38827 0.00943 0.00236 0.13369 0.14104 4.52931 R5 4.73665 -0.00923 0.00508 -0.07475 -0.07447 4.66218 R6 4.09187 0.00708 0.00309 -0.03907 -0.03598 4.05588 R7 4.26298 0.01239 0.00101 0.13255 0.13356 4.39654 R8 4.40000 -0.00555 -0.00271 -0.04853 -0.05125 4.34875 A1 1.65237 0.00230 0.00638 -0.03175 -0.03569 1.61668 A2 1.64084 0.00238 0.00269 -0.04281 -0.04967 1.59116 A3 2.03165 -0.00844 -0.01447 -0.04348 -0.05930 1.97235 A4 2.19834 -0.00326 -0.00399 -0.10879 -0.11150 2.08684 A5 1.54480 -0.00505 -0.00390 0.00469 0.00802 1.55281 A6 2.01052 -0.00031 -0.01181 0.03016 0.01573 2.02625 A7 1.44504 0.00035 -0.00556 0.07019 0.07749 1.52253 A8 1.63954 0.00724 0.00139 0.10774 0.13406 1.77360 A9 1.76228 0.00021 -0.01224 0.18113 0.19403 1.95631 A10 1.88598 0.00651 -0.00052 0.10190 0.10164 1.98762 A11 4.20887 -0.00357 -0.01580 -0.07862 -0.09577 4.11310 A12 3.55532 -0.00535 -0.01570 0.03485 0.02375 3.57907 A13 3.52552 0.01375 0.00086 0.20964 0.23570 3.76122 A14 3.64827 0.00672 -0.01276 0.28304 0.29567 3.94393 A15 4.03213 -0.00628 0.00537 0.00475 0.01163 4.04376 A16 4.47918 -0.00815 -0.02431 -0.11823 -0.14153 4.33764 A17 2.50063 -0.00608 0.01271 -0.21954 -0.17574 2.32489 A18 2.63516 -0.00867 0.01281 -0.30068 -0.25609 2.37907 D1 1.80759 0.00408 0.01043 0.04021 0.05165 1.85924 D2 0.01243 0.00045 0.00440 -0.01402 -0.01056 0.00187 D3 -0.01161 -0.00047 -0.00413 0.01266 0.00979 -0.00182 D4 2.41689 -0.01202 0.01482 -0.41247 -0.36917 2.04772 D5 -0.01209 -0.00045 -0.00416 0.01362 0.01027 -0.00182 D6 1.79192 0.00770 0.02015 0.13184 0.15180 1.94372 D7 0.01181 0.00046 0.00397 -0.01307 -0.00999 0.00182 D8 2.40707 -0.01175 0.01637 -0.29385 -0.24632 2.16075 Item Value Threshold Converged? Maximum Force 0.016673 0.000450 NO RMS Force 0.007225 0.000300 NO Maximum Displacement 0.876680 0.001800 NO RMS Displacement 0.284966 0.001200 NO Predicted change in Energy=-2.158763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.627891 -0.052257 1.859123 2 17 0 0.138045 1.498965 -0.226711 3 17 0 0.099893 -1.825249 0.268790 4 17 0 2.900364 -0.004963 -1.831933 5 35 0 -2.810525 -0.260343 -1.999196 6 35 0 3.288567 -0.120433 1.874499 7 13 0 -1.591562 -0.151937 -0.020509 8 13 0 1.882115 -0.132961 0.053088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.795707 0.000000 3 Cl 3.621252 3.361156 0.000000 4 Cl 6.647386 3.531139 3.945772 0.000000 5 Br 3.868240 3.864057 4.007896 5.719043 0.000000 6 Br 5.916871 4.118655 3.956304 3.728495 7.226619 7 Al 2.148705 2.399903 2.396808 4.845643 2.326548 8 Al 4.858851 2.404839 2.467120 2.146280 5.123375 6 7 8 6 Br 0.000000 7 Al 5.235237 0.000000 8 Al 2.301261 3.474509 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6207830 0.1961922 0.1682867 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1590.5082877453 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.51D-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= -0.044972 0.131837 0.013757 Rot= 0.999970 0.004985 0.001895 -0.005607 Ang= 0.89 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22232566 A.U. after 13 cycles NFock= 13 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.001622424 0.002344676 0.007233677 2 17 -0.001011707 -0.006066817 0.006923676 3 17 0.006726608 0.010834247 -0.005011690 4 17 0.001218206 -0.003799439 -0.010889403 5 35 0.005850296 -0.000836225 0.006094460 6 35 -0.005871122 0.000743400 0.002175656 7 13 -0.003666871 -0.001289389 -0.013367550 8 13 -0.001622984 -0.001930454 0.006841174 ------------------------------------------------------------------- Cartesian Forces: Max 0.013367550 RMS 0.005871020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011127129 RMS 0.004769185 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.80D-02 DEPred=-2.16D-02 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 4.7906D+00 2.4056D+00 Trust test= 8.32D-01 RLast= 8.02D-01 DXMaxT set to 2.85D+00 ITU= 1 1 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00668 0.01501 0.02278 0.03354 Eigenvalues --- 0.03575 0.06187 0.07731 0.08981 0.09393 Eigenvalues --- 0.10038 0.11271 0.11666 0.13175 0.18857 Eigenvalues --- 0.20242 0.22081 0.22881 RFO step: Lambda=-1.05494704D-02 EMin= 2.81568465D-03 Quartic linear search produced a step of 0.30175. Iteration 1 RMS(Cart)= 0.14419145 RMS(Int)= 0.01150133 Iteration 2 RMS(Cart)= 0.01378299 RMS(Int)= 0.00665289 Iteration 3 RMS(Cart)= 0.00008570 RMS(Int)= 0.00665248 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00665248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06046 0.00722 0.01581 0.07331 0.08912 4.14958 R2 4.53516 -0.00301 0.01964 -0.11234 -0.09026 4.44490 R3 4.54449 -0.00237 -0.02008 -0.03420 -0.05667 4.48782 R4 4.52931 -0.00215 0.04256 -0.02441 0.02056 4.54987 R5 4.66218 -0.01028 -0.02247 -0.11945 -0.14438 4.51780 R6 4.05588 0.00991 -0.01086 0.06459 0.05373 4.10962 R7 4.39654 -0.00821 0.04030 -0.12103 -0.08073 4.31581 R8 4.34875 -0.00186 -0.01546 -0.03281 -0.04827 4.30048 A1 1.61668 0.00153 -0.01077 0.03501 0.01908 1.63576 A2 1.59116 0.00307 -0.01499 0.03345 0.01310 1.60427 A3 1.97235 -0.00538 -0.01789 -0.11921 -0.13693 1.83542 A4 2.08684 0.00389 -0.03364 0.06257 0.02990 2.11674 A5 1.55281 -0.00313 0.00242 -0.03640 -0.03019 1.52263 A6 2.02625 -0.00268 0.00475 -0.03640 -0.03310 1.99315 A7 1.52253 -0.00148 0.02338 -0.03204 -0.00206 1.52046 A8 1.77360 0.00396 0.04045 0.07870 0.12770 1.90130 A9 1.95631 -0.00207 0.05855 -0.05515 0.01467 1.97098 A10 1.98762 0.00717 0.03067 0.09593 0.12466 2.11228 A11 4.11310 0.00122 -0.02890 0.02617 -0.00320 4.10990 A12 3.57907 -0.00580 0.00717 -0.07280 -0.06329 3.51578 A13 3.76122 0.01113 0.07112 0.17464 0.25236 4.01358 A14 3.94393 0.00509 0.08922 0.04079 0.13933 4.08326 A15 4.04376 -0.00333 0.00351 -0.15847 -0.15480 3.88895 A16 4.33764 -0.00191 -0.04271 0.01139 -0.03193 4.30571 A17 2.32489 0.00097 -0.05303 0.02431 -0.00644 2.31844 A18 2.37907 -0.00177 -0.07727 -0.01623 -0.07543 2.30365 D1 1.85924 0.00005 0.01559 0.05423 0.07030 1.92955 D2 0.00187 0.00051 -0.00319 -0.00866 -0.01059 -0.00872 D3 -0.00182 -0.00050 0.00295 0.00839 0.01060 0.00878 D4 2.04772 -0.00537 -0.11140 -0.03340 -0.13282 1.91490 D5 -0.00182 -0.00050 0.00310 0.00841 0.01047 0.00865 D6 1.94372 0.00141 0.04581 -0.00298 0.04240 1.98612 D7 0.00182 0.00050 -0.00302 -0.00843 -0.01039 -0.00857 D8 2.16075 -0.00673 -0.07433 -0.12432 -0.19136 1.96939 Item Value Threshold Converged? Maximum Force 0.011127 0.000450 NO RMS Force 0.004769 0.000300 NO Maximum Displacement 0.439299 0.001800 NO RMS Displacement 0.151161 0.001200 NO Predicted change in Energy=-7.977160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.526190 0.022417 1.928174 2 17 0 0.112195 1.457307 -0.080833 3 17 0 0.205802 -1.822855 0.045259 4 17 0 2.903095 -0.157789 -1.903932 5 35 0 -2.792384 -0.236664 -1.958663 6 35 0 3.056100 0.001340 1.964027 7 13 0 -1.563900 -0.192257 -0.033898 8 13 0 1.884288 -0.120676 0.017016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.613322 0.000000 3 Cl 3.796601 3.283919 0.000000 4 Cl 6.647905 3.704234 3.721180 0.000000 5 Br 3.904547 3.851280 3.939648 5.696288 0.000000 6 Br 5.582445 3.868833 3.890187 3.874253 7.046198 7 Al 2.195862 2.352140 2.407688 4.842754 2.283827 8 Al 4.808879 2.374851 2.390716 2.174715 5.078190 6 7 8 6 Br 0.000000 7 Al 5.037220 0.000000 8 Al 2.275716 3.449307 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6019241 0.2078957 0.1747090 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1608.4720583722 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.48D-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= -0.047079 0.030385 0.024856 Rot= 0.999985 0.002780 0.004294 -0.001840 Ang= 0.62 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22780741 A.U. after 13 cycles NFock= 13 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.003703204 -0.003091516 -0.005249798 2 17 0.003388090 0.003575517 -0.001225664 3 17 -0.002688430 0.002999369 0.000184627 4 17 -0.002093144 -0.000255028 0.000265680 5 35 -0.000236054 -0.001472102 -0.002078001 6 35 0.001432599 -0.000008963 0.004339168 7 13 -0.006116052 -0.000685417 0.007521819 8 13 0.002609787 -0.001061859 -0.003757832 ------------------------------------------------------------------- Cartesian Forces: Max 0.007521819 RMS 0.003170879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006618767 RMS 0.002409675 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -5.48D-03 DEPred=-7.98D-03 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 4.7906D+00 1.6039D+00 Trust test= 6.87D-01 RLast= 5.35D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00639 0.01668 0.02798 0.03373 Eigenvalues --- 0.04369 0.06293 0.07652 0.08990 0.09724 Eigenvalues --- 0.09959 0.10540 0.11732 0.13000 0.19383 Eigenvalues --- 0.20652 0.21931 0.22802 RFO step: Lambda=-2.65470430D-03 EMin= 2.80922530D-03 Quartic linear search produced a step of -0.13828. Iteration 1 RMS(Cart)= 0.14222688 RMS(Int)= 0.01091441 Iteration 2 RMS(Cart)= 0.01088459 RMS(Int)= 0.00144315 Iteration 3 RMS(Cart)= 0.00002357 RMS(Int)= 0.00144308 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14958 -0.00662 -0.01232 -0.03824 -0.05056 4.09902 R2 4.44490 0.00561 0.01248 0.04783 0.05994 4.50484 R3 4.48782 0.00149 0.00784 -0.00107 0.00722 4.49504 R4 4.54987 -0.00311 -0.00284 -0.02586 -0.02914 4.52073 R5 4.51780 -0.00025 0.01996 -0.04842 -0.02810 4.48970 R6 4.10962 -0.00121 -0.00743 -0.01777 -0.02520 4.08441 R7 4.31581 0.00191 0.01116 -0.01733 -0.00617 4.30964 R8 4.30048 0.00445 0.00667 0.02601 0.03268 4.33316 A1 1.63576 -0.00009 -0.00264 -0.02717 -0.02923 1.60653 A2 1.60427 0.00232 -0.00181 0.00138 -0.00017 1.60409 A3 1.83542 0.00269 0.01893 0.05573 0.07092 1.90633 A4 2.11674 0.00236 -0.00413 0.01555 0.00867 2.12541 A5 1.52263 -0.00123 0.00417 0.00530 0.00902 1.53165 A6 1.99315 -0.00130 0.00458 0.02295 0.02743 2.02058 A7 1.52046 -0.00099 0.00029 0.02022 0.01995 1.54041 A8 1.90130 -0.00179 -0.01766 0.02442 0.00608 1.90738 A9 1.97098 -0.00098 -0.00203 0.07085 0.06775 2.03873 A10 2.11228 0.00256 -0.01724 0.06463 0.04785 2.16013 A11 4.10990 0.00106 0.00044 0.03850 0.03610 4.14600 A12 3.51578 -0.00253 0.00875 0.02825 0.03645 3.55223 A13 4.01358 0.00077 -0.03490 0.08904 0.05393 4.06751 A14 4.08326 0.00158 -0.01927 0.13548 0.11560 4.19886 A15 3.88895 0.00484 0.02141 0.16637 0.18746 4.07641 A16 4.30571 0.00027 0.00442 -0.04223 -0.03612 4.26959 A17 2.31844 0.00154 0.00089 0.07775 0.07587 2.39432 A18 2.30365 0.00069 0.01043 -0.14863 -0.14050 2.16314 D1 1.92955 -0.00349 -0.00972 -0.13991 -0.15355 1.77600 D2 -0.00872 0.00033 0.00146 -0.01562 -0.01365 -0.02237 D3 0.00878 -0.00034 -0.00147 0.01577 0.01373 0.02252 D4 1.91490 -0.00145 0.01837 -0.17600 -0.15815 1.75675 D5 0.00865 -0.00033 -0.00145 0.01560 0.01375 0.02239 D6 1.98612 -0.00059 -0.00586 0.05783 0.04986 2.03598 D7 -0.00857 0.00031 0.00144 -0.01554 -0.01387 -0.02243 D8 1.96939 0.00043 0.02646 -0.00911 0.01692 1.98631 Item Value Threshold Converged? Maximum Force 0.006619 0.000450 NO RMS Force 0.002410 0.000300 NO Maximum Displacement 0.469442 0.001800 NO RMS Displacement 0.145322 0.001200 NO Predicted change in Energy=-1.688063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.442723 -0.226001 1.888413 2 17 0 0.148394 1.554085 -0.089086 3 17 0 0.200363 -1.753827 0.030808 4 17 0 2.750542 -0.387689 -1.873423 5 35 0 -2.810567 -0.156010 -1.981456 6 35 0 3.101861 0.114342 2.007716 7 13 0 -1.545943 -0.122814 -0.083936 8 13 0 1.877081 -0.071263 0.078115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.713906 0.000000 3 Cl 3.573633 3.310492 0.000000 4 Cl 6.414636 3.704797 3.463501 0.000000 5 Br 3.887942 3.906525 3.958273 5.566981 0.000000 6 Br 5.556301 3.897744 3.977048 3.929211 7.137464 7 Al 2.169107 2.383860 2.392270 4.661781 2.280561 8 Al 4.686345 2.378670 2.375846 2.161379 5.120846 6 7 8 6 Br 0.000000 7 Al 5.102287 0.000000 8 Al 2.293010 3.427245 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6188529 0.2052183 0.1749715 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1609.9861241974 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-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= 0.004932 0.034338 0.003344 Rot= 1.000000 0.000766 0.000194 -0.000608 Ang= 0.11 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22681057 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000705618 0.002218067 0.001675629 2 17 -0.000459866 -0.000625019 0.000108675 3 17 -0.003112040 0.000916963 0.002029951 4 17 0.003999038 0.003262939 -0.004102765 5 35 0.000169652 0.000124994 -0.002702473 6 35 -0.001697474 -0.000115897 -0.000742864 7 13 -0.001573360 -0.003227939 0.002784755 8 13 0.003379669 -0.002554109 0.000949092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102765 RMS 0.002210281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007525745 RMS 0.002939992 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 DE= 9.97D-04 DEPred=-1.69D-03 R=-5.91D-01 Trust test=-5.91D-01 RLast= 3.96D-01 DXMaxT set to 1.42D+00 ITU= -1 1 1 1 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60740. Iteration 1 RMS(Cart)= 0.08832815 RMS(Int)= 0.00394765 Iteration 2 RMS(Cart)= 0.00382419 RMS(Int)= 0.00030396 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00030394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09902 0.00171 0.03071 0.00000 0.03071 4.12973 R2 4.50484 -0.00010 -0.03641 0.00000 -0.03638 4.46847 R3 4.49504 0.00133 -0.00438 0.00000 -0.00444 4.49059 R4 4.52073 -0.00058 0.01770 0.00000 0.01775 4.53849 R5 4.48970 0.00370 0.01707 0.00000 0.01704 4.50673 R6 4.08441 0.00484 0.01531 0.00000 0.01531 4.09972 R7 4.30964 0.00215 0.00375 0.00000 0.00375 4.31338 R8 4.33316 -0.00154 -0.01985 0.00000 -0.01985 4.31331 A1 1.60653 0.00274 0.01775 0.00000 0.01769 1.62422 A2 1.60409 0.00230 0.00011 0.00000 0.00013 1.60422 A3 1.90633 -0.00276 -0.04307 0.00000 -0.04222 1.86411 A4 2.12541 0.00139 -0.00527 0.00000 -0.00465 2.12076 A5 1.53165 -0.00187 -0.00548 0.00000 -0.00543 1.52622 A6 2.02058 -0.00166 -0.01666 0.00000 -0.01659 2.00400 A7 1.54041 -0.00312 -0.01212 0.00000 -0.01209 1.52833 A8 1.90738 -0.00177 -0.00369 0.00000 -0.00357 1.90381 A9 2.03873 -0.00551 -0.04115 0.00000 -0.04107 1.99766 A10 2.16013 0.00063 -0.02906 0.00000 -0.02909 2.13104 A11 4.14600 -0.00027 -0.02193 0.00000 -0.02124 4.12476 A12 3.55223 -0.00354 -0.02214 0.00000 -0.02201 3.53022 A13 4.06751 -0.00113 -0.03275 0.00000 -0.03266 4.03484 A14 4.19886 -0.00488 -0.07021 0.00000 -0.07016 4.12870 A15 4.07641 -0.00423 -0.11386 0.00000 -0.11385 3.96256 A16 4.26959 0.00010 0.02194 0.00000 0.02158 4.29117 A17 2.39432 -0.00029 -0.04609 0.00000 -0.04587 2.34844 A18 2.16314 0.00753 0.08534 0.00000 0.08561 2.24875 D1 1.77600 0.00332 0.09327 0.00000 0.09421 1.87021 D2 -0.02237 0.00098 0.00829 0.00000 0.00813 -0.01424 D3 0.02252 -0.00101 -0.00834 0.00000 -0.00817 0.01434 D4 1.75675 0.00656 0.09606 0.00000 0.09609 1.85284 D5 0.02239 -0.00099 -0.00835 0.00000 -0.00821 0.01418 D6 2.03598 -0.00110 -0.03029 0.00000 -0.02979 2.00619 D7 -0.02243 0.00100 0.00842 0.00000 0.00833 -0.01411 D8 1.98631 -0.00094 -0.01028 0.00000 -0.01013 1.97618 Item Value Threshold Converged? Maximum Force 0.007526 0.000450 NO RMS Force 0.002940 0.000300 NO Maximum Displacement 0.284525 0.001800 NO RMS Displacement 0.088760 0.001200 NO Predicted change in Energy=-7.480764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.497190 -0.075437 1.916427 2 17 0 0.126400 1.495775 -0.084423 3 17 0 0.203692 -1.795414 0.039406 4 17 0 2.846620 -0.248741 -1.895794 5 35 0 -2.799765 -0.205290 -1.968363 6 35 0 3.074319 0.045462 1.982456 7 13 0 -1.556915 -0.164626 -0.054288 8 13 0 1.881846 -0.100906 0.041730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.654495 0.000000 3 Cl 3.711643 3.294425 0.000000 4 Cl 6.566534 3.704592 3.622466 0.000000 5 Br 3.898718 3.873666 3.947199 5.647018 0.000000 6 Br 5.573211 3.881446 3.924890 3.896052 7.083551 7 Al 2.185358 2.364611 2.401663 4.773818 2.282545 8 Al 4.763517 2.376320 2.384861 2.169479 5.095964 6 7 8 6 Br 0.000000 7 Al 5.063673 0.000000 8 Al 2.282506 3.440691 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6078439 0.2069053 0.1746407 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1608.6303624024 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.001924 0.013337 0.001403 Rot= 1.000000 0.000304 0.000108 -0.000238 Ang= 0.05 deg. B after Tr= -0.003034 -0.020994 -0.001976 Rot= 1.000000 -0.000461 -0.000081 0.000371 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22839731 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002307288 -0.000877485 -0.002922389 2 17 0.001772997 0.001879518 -0.000649077 3 17 -0.002731156 0.002381119 0.000852527 4 17 0.000000430 0.001131251 -0.001100208 5 35 -0.000042247 -0.000838354 -0.002328427 6 35 0.000170838 0.000002203 0.002274659 7 13 -0.004373320 -0.001841490 0.005863853 8 13 0.002895171 -0.001836761 -0.001990939 ------------------------------------------------------------------- Cartesian Forces: Max 0.005863853 RMS 0.002254884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665266 RMS 0.001693624 Search for a local minimum. Step number 14 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 11 13 12 14 ITU= 0 -1 1 1 1 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.01450 0.02636 0.02925 0.03889 Eigenvalues --- 0.04972 0.05702 0.08017 0.08130 0.09044 Eigenvalues --- 0.09614 0.10099 0.11292 0.12939 0.18684 Eigenvalues --- 0.20660 0.22016 0.22688 RFO step: Lambda=-1.58891570D-03 EMin= 2.82451242D-03 Quartic linear search produced a step of -0.00111. Iteration 1 RMS(Cart)= 0.05835639 RMS(Int)= 0.00179383 Iteration 2 RMS(Cart)= 0.00216090 RMS(Int)= 0.00049914 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00049914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12973 -0.00367 0.00002 -0.02044 -0.02042 4.10931 R2 4.46847 0.00325 -0.00003 0.05402 0.05388 4.52235 R3 4.49059 0.00140 0.00000 0.01605 0.01599 4.50658 R4 4.53849 -0.00228 0.00001 -0.03583 -0.03575 4.50273 R5 4.50673 0.00100 0.00001 -0.02139 -0.02127 4.48547 R6 4.09972 0.00090 0.00001 0.01557 0.01558 4.11530 R7 4.31338 0.00199 0.00000 0.01197 0.01197 4.32535 R8 4.31331 0.00202 -0.00001 0.03219 0.03218 4.34549 A1 1.62422 0.00089 0.00001 0.01203 0.01177 1.63599 A2 1.60422 0.00224 0.00000 0.04104 0.04147 1.64569 A3 1.86411 0.00046 -0.00003 0.00504 0.00337 1.86748 A4 2.12076 0.00208 0.00000 0.03434 0.03351 2.15427 A5 1.52622 -0.00139 0.00000 -0.02866 -0.02890 1.49732 A6 2.00400 -0.00141 -0.00001 -0.02780 -0.02767 1.97633 A7 1.52833 -0.00171 -0.00001 -0.02386 -0.02417 1.50416 A8 1.90381 -0.00179 0.00000 -0.03804 -0.03780 1.86601 A9 1.99766 -0.00254 -0.00003 -0.03961 -0.03991 1.95774 A10 2.13104 0.00192 -0.00002 0.02147 0.02158 2.15262 A11 4.12476 0.00067 -0.00002 0.00654 0.00583 4.13059 A12 3.53022 -0.00280 -0.00002 -0.05646 -0.05657 3.47365 A13 4.03484 0.00013 -0.00002 -0.01656 -0.01621 4.01863 A14 4.12870 -0.00062 -0.00005 -0.01814 -0.01833 4.11037 A15 3.96256 0.00152 -0.00008 0.05407 0.05462 4.01719 A16 4.29117 0.00022 0.00002 -0.02123 -0.02029 4.27088 A17 2.34844 0.00088 -0.00003 -0.03133 -0.03214 2.31630 A18 2.24875 0.00301 0.00006 0.09556 0.09561 2.34436 D1 1.87021 -0.00122 0.00007 -0.02622 -0.02662 1.84359 D2 -0.01424 0.00057 0.00001 0.01963 0.01919 0.00495 D3 0.01434 -0.00058 -0.00001 -0.01982 -0.01931 -0.00497 D4 1.85284 0.00130 0.00007 0.04819 0.04796 1.90079 D5 0.01418 -0.00056 -0.00001 -0.01942 -0.01916 -0.00498 D6 2.00619 -0.00078 -0.00002 0.00182 0.00114 2.00733 D7 -0.01411 0.00055 0.00001 0.01920 0.01910 0.00499 D8 1.97618 -0.00002 -0.00001 -0.00431 -0.00348 1.97270 Item Value Threshold Converged? Maximum Force 0.003665 0.000450 NO RMS Force 0.001694 0.000300 NO Maximum Displacement 0.162552 0.001800 NO RMS Displacement 0.058325 0.001200 NO Predicted change in Energy=-8.272471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.478011 -0.056697 1.927183 2 17 0 0.160745 1.500328 -0.100414 3 17 0 0.164967 -1.745330 0.081280 4 17 0 2.868316 -0.169357 -1.926021 5 35 0 -2.809149 -0.291309 -1.982696 6 35 0 3.058088 -0.025339 2.008137 7 13 0 -1.585932 -0.134926 -0.054420 8 13 0 1.899983 -0.126547 0.024102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.674032 0.000000 3 Cl 3.639255 3.250743 0.000000 4 Cl 6.591137 3.667647 3.717666 0.000000 5 Br 3.930884 3.946292 3.901223 5.679058 0.000000 6 Br 5.536780 3.894643 3.878311 3.941365 7.100843 7 Al 2.174552 2.393126 2.382743 4.831604 2.288878 8 Al 4.774247 2.384780 2.373606 2.177724 5.121554 6 7 8 6 Br 0.000000 7 Al 5.082625 0.000000 8 Al 2.299532 3.486809 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6023605 0.2067605 0.1734593 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1605.2150486967 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.50D-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= -0.005070 -0.033045 0.002536 Rot= 0.999999 0.000198 0.000934 -0.000568 Ang= 0.13 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22874283 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000141430 0.000494203 -0.000947229 2 17 -0.001823372 0.001270326 -0.000807793 3 17 0.000492566 -0.003395741 -0.001277331 4 17 -0.001221983 -0.000711007 0.001868757 5 35 0.000693688 0.000581158 -0.000280846 6 35 -0.001076765 -0.000174464 -0.002078608 7 13 -0.000374536 0.000524996 0.002768224 8 13 0.003451832 0.001410527 0.000754826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451832 RMS 0.001508455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342638 RMS 0.001186305 Search for a local minimum. Step number 15 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 11 13 12 14 15 DE= -3.46D-04 DEPred=-8.27D-04 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.93D-01 DXMaxT set to 1.42D+00 ITU= 0 0 -1 1 1 1 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.01466 0.02941 0.03412 0.03905 Eigenvalues --- 0.05327 0.06395 0.07500 0.07952 0.09161 Eigenvalues --- 0.09781 0.10509 0.11843 0.13000 0.18680 Eigenvalues --- 0.20841 0.22141 0.23478 RFO step: Lambda=-2.04388157D-04 EMin= 2.81968282D-03 Quartic linear search produced a step of -0.36146. Iteration 1 RMS(Cart)= 0.03923995 RMS(Int)= 0.00068602 Iteration 2 RMS(Cart)= 0.00080946 RMS(Int)= 0.00011025 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00011025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10931 -0.00079 0.00738 -0.01088 -0.00350 4.10581 R2 4.52235 -0.00084 -0.01948 0.01110 -0.00833 4.51402 R3 4.50658 0.00136 -0.00578 0.01486 0.00908 4.51567 R4 4.50273 0.00175 0.01292 -0.00147 0.01145 4.51419 R5 4.48547 0.00158 0.00769 0.01470 0.02235 4.50781 R6 4.11530 -0.00220 -0.00563 -0.00180 -0.00743 4.10787 R7 4.32535 -0.00017 -0.00433 0.00571 0.00138 4.32674 R8 4.34549 -0.00234 -0.01163 -0.00377 -0.01540 4.33009 A1 1.63599 -0.00116 -0.00426 -0.00011 -0.00429 1.63170 A2 1.64569 -0.00184 -0.01499 0.00292 -0.01218 1.63352 A3 1.86748 0.00060 -0.00122 0.01006 0.00896 1.87644 A4 2.15427 0.00022 -0.01211 0.01144 -0.00061 2.15366 A5 1.49732 0.00171 0.01045 0.00061 0.01113 1.50845 A6 1.97633 -0.00106 0.01000 -0.00946 0.00051 1.97684 A7 1.50416 0.00130 0.00874 -0.00353 0.00528 1.50943 A8 1.86601 0.00023 0.01366 -0.00315 0.01040 1.87641 A9 1.95774 0.00085 0.01443 -0.00299 0.01151 1.96926 A10 2.15262 -0.00004 -0.00780 0.00941 0.00154 2.15416 A11 4.13059 -0.00084 -0.00211 0.00198 -0.00010 4.13050 A12 3.47365 0.00065 0.02045 -0.00885 0.01164 3.48529 A13 4.01863 0.00019 0.00586 0.00626 0.01194 4.03057 A14 4.11037 0.00081 0.00663 0.00642 0.01305 4.12342 A15 4.01719 -0.00140 -0.01974 -0.02208 -0.04187 3.97531 A16 4.27088 0.00190 0.00734 0.03067 0.03791 4.30879 A17 2.31630 -0.00005 0.01162 0.00689 0.01880 2.33510 A18 2.34436 -0.00193 -0.03456 -0.00082 -0.03537 2.30900 D1 1.84359 0.00132 0.00962 0.02451 0.03415 1.87774 D2 0.00495 -0.00076 -0.00694 0.01087 0.00409 0.00904 D3 -0.00497 0.00076 0.00698 -0.01089 -0.00408 -0.00905 D4 1.90079 -0.00069 -0.01733 -0.01714 -0.03444 1.86636 D5 -0.00498 0.00076 0.00692 -0.01093 -0.00408 -0.00905 D6 2.00733 -0.00114 -0.00041 -0.04160 -0.04199 1.96534 D7 0.00499 -0.00076 -0.00690 0.01096 0.00406 0.00905 D8 1.97270 -0.00034 0.00126 0.00987 0.01075 1.98345 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.102124 0.001800 NO RMS Displacement 0.039267 0.001200 NO Predicted change in Energy=-2.576921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.522921 -0.066159 1.919373 2 17 0 0.142792 1.501279 -0.077394 3 17 0 0.177863 -1.765437 0.091846 4 17 0 2.827433 -0.203061 -1.934597 5 35 0 -2.755108 -0.250027 -1.998723 6 35 0 3.089565 0.002483 1.983601 7 13 0 -1.579943 -0.152944 -0.036102 8 13 0 1.899326 -0.115311 0.029147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.681028 0.000000 3 Cl 3.677178 3.271284 0.000000 4 Cl 6.595310 3.682563 3.683436 0.000000 5 Br 3.929274 3.893122 3.907590 5.583106 0.000000 6 Br 5.613273 3.895839 3.896445 3.932332 7.076924 7 Al 2.172700 2.388718 2.388804 4.799141 2.289611 8 Al 4.809537 2.389587 2.385431 2.173792 5.078795 6 7 8 6 Br 0.000000 7 Al 5.089957 0.000000 8 Al 2.291382 3.480085 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6001668 0.2077748 0.1742579 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1606.3297812681 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-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= 0.017680 0.014854 -0.009436 Rot= 1.000000 -0.000293 0.000171 0.000361 Ang= -0.06 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22902277 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000311005 -0.000060251 -0.000532005 2 17 0.000054479 0.000178068 -0.000114628 3 17 -0.000208728 -0.000628596 -0.000241982 4 17 -0.000522313 -0.000020474 0.000830067 5 35 0.000242502 -0.000194192 -0.000154399 6 35 -0.000361049 -0.000086772 -0.000241203 7 13 -0.000550568 0.000385828 0.001092340 8 13 0.001034672 0.000426389 -0.000638190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092340 RMS 0.000479233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973820 RMS 0.000307247 Search for a local minimum. Step number 16 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 11 13 12 14 15 16 DE= -2.80D-04 DEPred=-2.58D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.3953D+00 3.1851D-01 Trust test= 1.09D+00 RLast= 1.06D-01 DXMaxT set to 1.42D+00 ITU= 1 0 0 -1 1 1 1 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01483 0.02976 0.03277 0.03851 Eigenvalues --- 0.05247 0.06597 0.06994 0.07998 0.09251 Eigenvalues --- 0.09664 0.10482 0.11522 0.12982 0.18484 Eigenvalues --- 0.20745 0.21764 0.22188 RFO step: Lambda=-3.05434111D-05 EMin= 2.96274409D-03 Quartic linear search produced a step of 0.08297. Iteration 1 RMS(Cart)= 0.01557158 RMS(Int)= 0.00009021 Iteration 2 RMS(Cart)= 0.00009449 RMS(Int)= 0.00002441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10581 -0.00062 -0.00029 -0.00404 -0.00433 4.10148 R2 4.51402 0.00008 -0.00069 -0.00094 -0.00163 4.51240 R3 4.51567 0.00004 0.00075 0.00122 0.00198 4.51764 R4 4.51419 0.00011 0.00095 -0.00136 -0.00041 4.51378 R5 4.50781 0.00042 0.00185 0.00846 0.01032 4.51813 R6 4.10787 -0.00097 -0.00062 -0.00426 -0.00488 4.10299 R7 4.32674 0.00002 0.00011 -0.00040 -0.00029 4.32645 R8 4.33009 -0.00040 -0.00128 -0.00348 -0.00476 4.32532 A1 1.63170 -0.00023 -0.00036 0.00129 0.00086 1.63256 A2 1.63352 -0.00032 -0.00101 -0.00032 -0.00139 1.63212 A3 1.87644 0.00001 0.00074 0.00005 0.00075 1.87719 A4 2.15366 0.00045 -0.00005 0.00522 0.00514 2.15880 A5 1.50845 0.00030 0.00092 0.00090 0.00178 1.51023 A6 1.97684 -0.00065 0.00004 -0.00689 -0.00683 1.97000 A7 1.50943 0.00025 0.00044 -0.00160 -0.00120 1.50823 A8 1.87641 -0.00013 0.00086 0.00029 0.00115 1.87756 A9 1.96926 -0.00030 0.00096 -0.00457 -0.00361 1.96564 A10 2.15416 0.00033 0.00013 0.00502 0.00514 2.15931 A11 4.13050 -0.00020 -0.00001 -0.00167 -0.00170 4.12880 A12 3.48529 -0.00035 0.00097 -0.00599 -0.00505 3.48023 A13 4.03057 0.00021 0.00099 0.00531 0.00630 4.03687 A14 4.12342 0.00003 0.00108 0.00045 0.00153 4.12495 A15 3.97531 0.00017 -0.00347 0.00505 0.00158 3.97689 A16 4.30879 0.00021 0.00315 -0.00031 0.00285 4.31164 A17 2.33510 0.00005 0.00156 0.00363 0.00521 2.34031 A18 2.30900 -0.00015 -0.00293 0.00000 -0.00291 2.30609 D1 1.87774 0.00009 0.00283 -0.01620 -0.01339 1.86435 D2 0.00904 -0.00009 0.00034 -0.01500 -0.01468 -0.00564 D3 -0.00905 0.00009 -0.00034 0.01503 0.01469 0.00564 D4 1.86636 0.00006 -0.00286 0.01452 0.01165 1.87801 D5 -0.00905 0.00009 -0.00034 0.01504 0.01469 0.00564 D6 1.96534 -0.00012 -0.00348 0.01535 0.01184 1.97718 D7 0.00905 -0.00009 0.00034 -0.01503 -0.01468 -0.00564 D8 1.98345 -0.00012 0.00089 -0.01766 -0.01678 1.96667 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.045397 0.001800 NO RMS Displacement 0.015580 0.001200 NO Predicted change in Energy=-1.696255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.502026 -0.065010 1.929435 2 17 0 0.141900 1.501945 -0.093731 3 17 0 0.175688 -1.767272 0.073109 4 17 0 2.842103 -0.203350 -1.928130 5 35 0 -2.765026 -0.252487 -1.989832 6 35 0 3.065542 0.000879 1.993464 7 13 0 -1.580037 -0.151284 -0.033515 8 13 0 1.900864 -0.112600 0.026349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.679524 0.000000 3 Cl 3.676111 3.273646 0.000000 4 Cl 6.592394 3.682953 3.682469 0.000000 5 Br 3.932553 3.888888 3.898474 5.607683 0.000000 6 Br 5.568326 3.893233 3.894274 3.933259 7.065859 7 Al 2.170411 2.387857 2.388588 4.811195 2.289458 8 Al 4.796816 2.390633 2.390890 2.171211 5.084789 6 7 8 6 Br 0.000000 7 Al 5.070818 0.000000 8 Al 2.288862 3.481630 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5991880 0.2084209 0.1746613 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.2276674113 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-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= -0.007123 -0.001060 0.003751 Rot= 1.000000 0.000023 0.000225 -0.000027 Ang= 0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22904017 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000036588 0.000006747 0.000001855 2 17 0.000264467 0.000178196 0.000025151 3 17 0.000181814 -0.000095264 -0.000049460 4 17 -0.000156325 0.000025051 0.000276381 5 35 0.000027254 -0.000104129 -0.000136321 6 35 0.000078860 -0.000002376 0.000266599 7 13 -0.000104662 0.000039962 0.000280201 8 13 -0.000254819 -0.000048186 -0.000664406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664406 RMS 0.000199684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319188 RMS 0.000135570 Search for a local minimum. Step number 17 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 11 13 12 14 15 16 17 DE= -1.74D-05 DEPred=-1.70D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 2.3953D+00 1.3472D-01 Trust test= 1.03D+00 RLast= 4.49D-02 DXMaxT set to 1.42D+00 ITU= 1 1 0 0 -1 1 1 1 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00340 0.01544 0.02737 0.03480 0.03681 Eigenvalues --- 0.05135 0.06201 0.06821 0.08463 0.09100 Eigenvalues --- 0.09656 0.10664 0.11989 0.13053 0.17621 Eigenvalues --- 0.19753 0.20984 0.22216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.18148486D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03031 -0.03031 Iteration 1 RMS(Cart)= 0.00892901 RMS(Int)= 0.00003069 Iteration 2 RMS(Cart)= 0.00003234 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10148 0.00002 -0.00013 -0.00100 -0.00113 4.10035 R2 4.51240 0.00019 -0.00005 0.00489 0.00484 4.51723 R3 4.51764 -0.00011 0.00006 -0.00073 -0.00067 4.51697 R4 4.51378 0.00007 -0.00001 0.00163 0.00162 4.51539 R5 4.51813 -0.00014 0.00031 -0.00183 -0.00152 4.51661 R6 4.10299 -0.00032 -0.00015 -0.00233 -0.00247 4.10052 R7 4.32645 0.00011 -0.00001 0.00130 0.00129 4.32774 R8 4.32532 0.00027 -0.00014 0.00314 0.00299 4.32832 A1 1.63256 -0.00019 0.00003 -0.00125 -0.00124 1.63133 A2 1.63212 -0.00015 -0.00004 -0.00023 -0.00028 1.63184 A3 1.87719 0.00000 0.00002 0.00156 0.00159 1.87877 A4 2.15880 0.00012 0.00016 0.00082 0.00097 2.15977 A5 1.51023 0.00012 0.00005 -0.00017 -0.00013 1.51011 A6 1.97000 -0.00027 -0.00021 -0.00531 -0.00551 1.96449 A7 1.50823 0.00022 -0.00004 0.00172 0.00167 1.50991 A8 1.87756 -0.00005 0.00004 0.00002 0.00006 1.87762 A9 1.96564 -0.00017 -0.00011 -0.00066 -0.00077 1.96487 A10 2.15931 0.00013 0.00016 0.00244 0.00260 2.16190 A11 4.12880 -0.00015 -0.00005 -0.00449 -0.00454 4.12426 A12 3.48023 -0.00016 -0.00015 -0.00548 -0.00564 3.47459 A13 4.03687 0.00008 0.00019 0.00246 0.00265 4.03952 A14 4.12495 -0.00005 0.00005 0.00178 0.00182 4.12678 A15 3.97689 0.00005 0.00005 -0.00308 -0.00303 3.97386 A16 4.31164 0.00005 0.00009 0.00318 0.00326 4.31491 A17 2.34031 -0.00010 0.00016 -0.00305 -0.00289 2.33742 A18 2.30609 -0.00006 -0.00009 0.00155 0.00146 2.30755 D1 1.86435 0.00015 -0.00041 0.01111 0.01070 1.87505 D2 -0.00564 0.00001 -0.00044 0.00553 0.00508 -0.00056 D3 0.00564 -0.00001 0.00045 -0.00552 -0.00508 0.00056 D4 1.87801 0.00006 0.00035 -0.00527 -0.00492 1.87309 D5 0.00564 -0.00001 0.00045 -0.00553 -0.00508 0.00056 D6 1.97718 -0.00006 0.00036 -0.00871 -0.00834 1.96884 D7 -0.00564 0.00001 -0.00045 0.00552 0.00508 -0.00056 D8 1.96667 -0.00003 -0.00051 0.00233 0.00182 1.96849 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.027415 0.001800 NO RMS Displacement 0.008933 0.001200 NO Predicted change in Energy=-4.811788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.514381 -0.062816 1.927288 2 17 0 0.143972 1.503660 -0.084188 3 17 0 0.176551 -1.767927 0.078025 4 17 0 2.831073 -0.202853 -1.934122 5 35 0 -2.750519 -0.254965 -1.994573 6 35 0 3.071454 0.000768 1.989500 7 13 0 -1.579870 -0.151457 -0.028963 8 13 0 1.900727 -0.113587 0.024183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.683303 0.000000 3 Cl 3.683516 3.275768 0.000000 4 Cl 6.595754 3.681706 3.680310 0.000000 5 Br 3.933659 3.888497 3.892615 5.582163 0.000000 6 Br 5.586543 3.889604 3.893903 3.936248 7.059292 7 Al 2.169812 2.390417 2.389443 4.805070 2.290143 8 Al 4.808072 2.390277 2.390088 2.169902 5.072420 6 7 8 6 Br 0.000000 7 Al 5.072690 0.000000 8 Al 2.290447 3.481209 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5979673 0.2087818 0.1748398 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.3568207406 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-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= 0.004205 -0.000517 -0.002036 Rot= 1.000000 0.000063 0.000150 -0.000056 Ang= 0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22904389 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000015054 -0.000039983 0.000083274 2 17 -0.000007701 -0.000117612 0.000024739 3 17 0.000019286 -0.000005078 0.000085909 4 17 0.000063403 0.000000418 -0.000022776 5 35 0.000008378 -0.000062148 0.000014591 6 35 -0.000052378 -0.000074867 -0.000118173 7 13 0.000117842 0.000175006 -0.000148849 8 13 -0.000163883 0.000124263 0.000081286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175006 RMS 0.000086027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137013 RMS 0.000065093 Search for a local minimum. Step number 18 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 11 13 12 14 15 16 17 18 DE= -3.72D-06 DEPred=-4.81D-06 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.3953D+00 6.7107D-02 Trust test= 7.74D-01 RLast= 2.24D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 0 -1 1 1 1 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00340 0.01657 0.03366 0.03489 0.03691 Eigenvalues --- 0.04903 0.05786 0.07314 0.08473 0.09139 Eigenvalues --- 0.09648 0.10572 0.11994 0.13012 0.17188 Eigenvalues --- 0.19214 0.20953 0.22328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-5.45162704D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81266 0.23096 -0.04362 Iteration 1 RMS(Cart)= 0.00241724 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10035 0.00007 0.00002 0.00050 0.00053 4.10088 R2 4.51723 -0.00010 -0.00098 -0.00064 -0.00162 4.51561 R3 4.51697 -0.00009 0.00021 -0.00067 -0.00045 4.51651 R4 4.51539 -0.00004 -0.00032 0.00019 -0.00013 4.51527 R5 4.51661 -0.00006 0.00073 -0.00071 0.00003 4.51664 R6 4.10052 0.00005 0.00025 -0.00023 0.00003 4.10055 R7 4.32774 -0.00001 -0.00026 0.00051 0.00026 4.32800 R8 4.32832 -0.00013 -0.00077 -0.00030 -0.00107 4.32725 A1 1.63133 -0.00002 0.00027 0.00001 0.00028 1.63161 A2 1.63184 -0.00004 -0.00001 -0.00018 -0.00019 1.63166 A3 1.87877 -0.00005 -0.00026 -0.00038 -0.00065 1.87812 A4 2.15977 0.00008 0.00004 0.00092 0.00096 2.16073 A5 1.51011 0.00003 0.00010 -0.00001 0.00009 1.51020 A6 1.96449 -0.00006 0.00073 -0.00178 -0.00104 1.96345 A7 1.50991 0.00004 -0.00037 0.00018 -0.00018 1.50973 A8 1.87762 0.00000 0.00004 -0.00025 -0.00021 1.87741 A9 1.96487 -0.00012 -0.00001 -0.00222 -0.00223 1.96264 A10 2.16190 -0.00002 -0.00026 -0.00028 -0.00054 2.16136 A11 4.12426 0.00003 0.00078 -0.00085 -0.00008 4.12418 A12 3.47459 -0.00003 0.00084 -0.00179 -0.00095 3.47365 A13 4.03952 -0.00001 -0.00022 -0.00053 -0.00075 4.03877 A14 4.12678 -0.00014 -0.00028 -0.00249 -0.00277 4.12401 A15 3.97386 0.00013 0.00064 0.00171 0.00235 3.97621 A16 4.31491 -0.00007 -0.00049 -0.00113 -0.00162 4.31329 A17 2.33742 0.00004 0.00077 0.00252 0.00329 2.34071 A18 2.30755 -0.00003 -0.00040 -0.00182 -0.00222 2.30533 D1 1.87505 -0.00006 -0.00259 0.00213 -0.00046 1.87459 D2 -0.00056 0.00003 -0.00159 0.00247 0.00088 0.00032 D3 0.00056 -0.00003 0.00159 -0.00247 -0.00088 -0.00032 D4 1.87309 0.00007 0.00143 -0.00158 -0.00015 1.87294 D5 0.00056 -0.00003 0.00159 -0.00247 -0.00088 -0.00032 D6 1.96884 0.00004 0.00208 -0.00134 0.00074 1.96958 D7 -0.00056 0.00003 -0.00159 0.00247 0.00088 0.00032 D8 1.96849 0.00007 -0.00107 0.00441 0.00334 1.97183 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008775 0.001800 NO RMS Displacement 0.002417 0.001200 NO Predicted change in Energy=-1.153367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.513523 -0.061337 1.927453 2 17 0 0.143223 1.504429 -0.084204 3 17 0 0.176276 -1.766593 0.079762 4 17 0 2.830587 -0.200799 -1.934003 5 35 0 -2.749794 -0.258726 -1.995519 6 35 0 3.071902 -0.003875 1.988841 7 13 0 -1.579950 -0.150164 -0.029546 8 13 0 1.900287 -0.112113 0.024367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.681941 0.000000 3 Cl 3.681966 3.275296 0.000000 4 Cl 6.594679 3.681234 3.681348 0.000000 5 Br 3.935035 3.889909 3.891316 5.581021 0.000000 6 Br 5.586058 3.892256 3.890553 3.935189 7.059194 7 Al 2.170091 2.389559 2.389377 4.804410 2.290278 8 Al 4.806874 2.390036 2.390102 2.169915 5.071952 6 7 8 6 Br 0.000000 7 Al 5.072969 0.000000 8 Al 2.289881 3.480863 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5980704 0.2088078 0.1748600 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.4669357273 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-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= 0.000276 -0.001860 -0.000307 Rot= 1.000000 -0.000024 0.000007 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22904500 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000291 -0.000016284 -0.000001531 2 17 0.000054663 0.000012423 0.000014319 3 17 0.000037924 -0.000020445 0.000024249 4 17 0.000044195 0.000012892 -0.000032167 5 35 0.000019610 -0.000010193 0.000060807 6 35 0.000016129 0.000015425 0.000012010 7 13 0.000020920 0.000028004 -0.000060370 8 13 -0.000193732 -0.000021822 -0.000017318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193732 RMS 0.000048826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068246 RMS 0.000033473 Search for a local minimum. Step number 19 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 11 13 12 14 15 16 17 18 19 DE= -1.11D-06 DEPred=-1.15D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-03 DXNew= 2.3953D+00 2.3293D-02 Trust test= 9.67D-01 RLast= 7.76D-03 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 0 0 -1 1 1 1 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00359 0.02281 0.03196 0.03403 0.03803 Eigenvalues --- 0.04409 0.05719 0.07027 0.08123 0.09472 Eigenvalues --- 0.09667 0.10779 0.11931 0.13099 0.16961 Eigenvalues --- 0.18763 0.20874 0.22478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.34439877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00905 -0.00474 -0.02541 0.02110 Iteration 1 RMS(Cart)= 0.00126756 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10088 0.00000 0.00009 -0.00010 -0.00001 4.10087 R2 4.51561 0.00000 0.00004 -0.00033 -0.00029 4.51532 R3 4.51651 -0.00006 -0.00005 -0.00077 -0.00082 4.51569 R4 4.51527 0.00001 0.00001 0.00023 0.00024 4.51551 R5 4.51664 -0.00005 -0.00022 -0.00051 -0.00073 4.51591 R6 4.10055 0.00005 0.00009 -0.00013 -0.00003 4.10051 R7 4.32800 -0.00006 0.00001 -0.00048 -0.00046 4.32754 R8 4.32725 0.00002 0.00010 0.00003 0.00014 4.32738 A1 1.63161 -0.00005 -0.00002 -0.00047 -0.00049 1.63111 A2 1.63166 -0.00006 0.00003 -0.00066 -0.00064 1.63102 A3 1.87812 0.00000 -0.00001 0.00035 0.00034 1.87846 A4 2.16073 0.00000 -0.00010 -0.00005 -0.00015 2.16059 A5 1.51020 0.00004 -0.00004 0.00045 0.00041 1.51061 A6 1.96345 -0.00001 0.00011 -0.00013 -0.00002 1.96342 A7 1.50973 0.00007 0.00003 0.00069 0.00072 1.51045 A8 1.87741 0.00003 -0.00003 0.00038 0.00035 1.87776 A9 1.96264 -0.00001 0.00005 -0.00019 -0.00014 1.96251 A10 2.16136 -0.00003 -0.00010 -0.00040 -0.00051 2.16086 A11 4.12418 -0.00001 0.00002 -0.00018 -0.00017 4.12401 A12 3.47365 0.00003 0.00007 0.00031 0.00039 3.47403 A13 4.03877 0.00000 -0.00013 -0.00002 -0.00015 4.03862 A14 4.12401 -0.00004 -0.00005 -0.00059 -0.00064 4.12336 A15 3.97621 0.00005 -0.00003 0.00164 0.00161 3.97782 A16 4.31329 -0.00001 -0.00006 -0.00058 -0.00064 4.31265 A17 2.34071 -0.00007 -0.00009 -0.00176 -0.00185 2.33886 A18 2.30533 -0.00001 0.00005 0.00102 0.00107 2.30640 D1 1.87459 0.00000 0.00032 -0.00126 -0.00094 1.87366 D2 0.00032 0.00001 0.00034 -0.00053 -0.00019 0.00013 D3 -0.00032 -0.00001 -0.00034 0.00053 0.00019 -0.00013 D4 1.87294 0.00003 -0.00027 0.00185 0.00158 1.87452 D5 -0.00032 -0.00001 -0.00034 0.00053 0.00019 -0.00013 D6 1.96958 0.00000 -0.00028 0.00111 0.00083 1.97041 D7 0.00032 0.00001 0.00034 -0.00053 -0.00019 0.00013 D8 1.97183 -0.00001 0.00039 -0.00146 -0.00107 1.97076 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003955 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-2.751869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.512002 -0.061989 1.927868 2 17 0 0.143802 1.504625 -0.084961 3 17 0 0.175900 -1.767084 0.079319 4 17 0 2.832114 -0.200670 -1.933528 5 35 0 -2.750603 -0.258542 -1.994629 6 35 0 3.069809 -0.003199 1.989024 7 13 0 -1.579519 -0.149571 -0.029701 8 13 0 1.899506 -0.112746 0.023757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.682262 0.000000 3 Cl 3.680937 3.275988 0.000000 4 Cl 6.594633 3.681338 3.682482 0.000000 5 Br 3.934659 3.890138 3.891192 5.583352 0.000000 6 Br 5.582455 3.890561 3.890113 3.934706 7.057754 7 Al 2.170086 2.389404 2.389504 4.805171 2.290033 8 Al 4.805165 2.389603 2.389715 2.169897 5.071356 6 7 8 6 Br 0.000000 7 Al 5.070791 0.000000 8 Al 2.289953 3.479630 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5980374 0.2088783 0.1749162 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.6081524532 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-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= -0.000593 0.000171 0.000249 Rot= 1.000000 0.000012 0.000005 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22904525 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000002764 0.000006505 0.000002152 2 17 -0.000013278 0.000009654 -0.000008979 3 17 0.000043434 0.000008861 -0.000012795 4 17 0.000018502 -0.000005590 -0.000043594 5 35 -0.000002433 -0.000001604 0.000001695 6 35 0.000022899 -0.000002281 0.000011853 7 13 -0.000006469 -0.000004096 0.000008852 8 13 -0.000059890 -0.000011450 0.000040815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059890 RMS 0.000021418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046072 RMS 0.000013499 Search for a local minimum. Step number 20 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 11 13 12 14 15 16 17 18 19 20 DE= -2.48D-07 DEPred=-2.75D-07 R= 9.01D-01 Trust test= 9.01D-01 RLast= 4.12D-03 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 0 0 -1 1 1 1 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00361 0.02346 0.03032 0.03559 0.03774 Eigenvalues --- 0.04985 0.05673 0.06610 0.08021 0.09634 Eigenvalues --- 0.09814 0.10726 0.12220 0.13206 0.17019 Eigenvalues --- 0.18465 0.20844 0.22238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.15893110D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86628 0.17427 -0.03131 -0.03357 0.02433 Iteration 1 RMS(Cart)= 0.00037830 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10087 0.00000 0.00012 -0.00003 0.00009 4.10096 R2 4.51532 0.00000 0.00006 0.00005 0.00011 4.51543 R3 4.51569 0.00001 0.00004 -0.00005 -0.00001 4.51568 R4 4.51551 0.00002 -0.00001 0.00024 0.00022 4.51573 R5 4.51591 -0.00003 -0.00017 -0.00039 -0.00056 4.51535 R6 4.10051 0.00005 0.00010 0.00017 0.00027 4.10078 R7 4.32754 0.00000 0.00009 -0.00014 -0.00005 4.32749 R8 4.32738 0.00002 0.00008 0.00011 0.00019 4.32758 A1 1.63111 -0.00001 0.00004 -0.00011 -0.00007 1.63105 A2 1.63102 0.00000 0.00011 -0.00007 0.00004 1.63105 A3 1.87846 -0.00001 -0.00007 0.00000 -0.00007 1.87839 A4 2.16059 -0.00001 -0.00006 -0.00009 -0.00015 2.16044 A5 1.51061 0.00000 -0.00010 0.00002 -0.00008 1.51053 A6 1.96342 0.00000 0.00008 -0.00014 -0.00006 1.96336 A7 1.51045 0.00001 -0.00006 0.00017 0.00011 1.51055 A8 1.87776 0.00000 -0.00008 -0.00005 -0.00014 1.87762 A9 1.96251 0.00001 0.00001 -0.00001 -0.00001 1.96250 A10 2.16086 -0.00001 -0.00006 -0.00020 -0.00026 2.16060 A11 4.12401 -0.00001 0.00002 -0.00022 -0.00021 4.12380 A12 3.47403 0.00000 -0.00002 -0.00012 -0.00014 3.47389 A13 4.03862 -0.00001 -0.00014 -0.00025 -0.00039 4.03822 A14 4.12336 0.00000 -0.00005 -0.00021 -0.00026 4.12310 A15 3.97782 -0.00002 -0.00019 -0.00011 -0.00029 3.97753 A16 4.31265 0.00000 -0.00002 -0.00001 -0.00003 4.31262 A17 2.33886 0.00001 0.00023 0.00022 0.00044 2.33931 A18 2.30640 -0.00002 -0.00015 -0.00040 -0.00055 2.30585 D1 1.87366 0.00001 0.00053 -0.00052 0.00001 1.87367 D2 0.00013 -0.00001 0.00047 -0.00076 -0.00030 -0.00017 D3 -0.00013 0.00001 -0.00047 0.00076 0.00030 0.00017 D4 1.87452 -0.00001 -0.00055 0.00072 0.00017 1.87469 D5 -0.00013 0.00001 -0.00047 0.00076 0.00030 0.00017 D6 1.97041 0.00000 -0.00045 0.00078 0.00033 1.97074 D7 0.00013 -0.00001 0.00047 -0.00076 -0.00030 -0.00017 D8 1.97076 0.00001 0.00070 -0.00036 0.00034 1.97110 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-4.356919D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.1701 -DE/DX = 0.0 ! ! R2 R(2,7) 2.3894 -DE/DX = 0.0 ! ! R3 R(2,8) 2.3896 -DE/DX = 0.0 ! ! R4 R(3,7) 2.3895 -DE/DX = 0.0 ! ! R5 R(3,8) 2.3897 -DE/DX = 0.0 ! ! R6 R(4,8) 2.1699 -DE/DX = 0.0 ! ! R7 R(5,7) 2.29 -DE/DX = 0.0 ! ! R8 R(6,8) 2.29 -DE/DX = 0.0 ! ! A1 A(7,2,8) 93.4559 -DE/DX = 0.0 ! ! A2 A(7,3,8) 93.4505 -DE/DX = 0.0 ! ! A3 A(1,7,2) 107.628 -DE/DX = 0.0 ! ! A4 A(1,7,5) 123.7925 -DE/DX = 0.0 ! ! A5 A(2,7,3) 86.5514 -DE/DX = 0.0 ! ! A6 A(3,7,5) 112.4959 -DE/DX = 0.0 ! ! A7 A(2,8,3) 86.5422 -DE/DX = 0.0 ! ! A8 A(2,8,4) 107.5879 -DE/DX = 0.0 ! ! A9 A(3,8,6) 112.4434 -DE/DX = 0.0 ! ! A10 A(4,8,6) 123.8079 -DE/DX = 0.0 ! ! A11 L(1,7,3,5,-1) 236.2884 -DE/DX = 0.0 ! ! A12 L(2,7,5,3,-1) 199.0473 -DE/DX = 0.0 ! ! A13 L(2,8,6,4,-1) 231.3958 -DE/DX = 0.0 ! ! A14 L(3,8,4,6,-1) 236.2513 -DE/DX = 0.0 ! ! A15 L(1,7,3,5,-2) 227.9125 -DE/DX = 0.0 ! ! A16 L(2,7,5,3,-2) 247.0968 -DE/DX = 0.0 ! ! A17 L(2,8,6,4,-2) 134.0071 -DE/DX = 0.0 ! ! A18 L(3,8,4,6,-2) 132.1469 -DE/DX = 0.0 ! ! D1 D(8,2,7,1) 107.3527 -DE/DX = 0.0 ! ! D2 D(8,2,7,3) 0.0072 -DE/DX = 0.0 ! ! D3 D(7,2,8,3) -0.0072 -DE/DX = 0.0 ! ! D4 D(7,2,8,4) 107.402 -DE/DX = 0.0 ! ! D5 D(8,3,7,2) -0.0072 -DE/DX = 0.0 ! ! D6 D(8,3,7,5) 112.8961 -DE/DX = 0.0 ! ! D7 D(7,3,8,2) 0.0072 -DE/DX = 0.0 ! ! D8 D(7,3,8,6) 112.9162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.512002 -0.061989 1.927868 2 17 0 0.143802 1.504625 -0.084961 3 17 0 0.175900 -1.767084 0.079319 4 17 0 2.832114 -0.200670 -1.933528 5 35 0 -2.750603 -0.258542 -1.994629 6 35 0 3.069809 -0.003199 1.989024 7 13 0 -1.579519 -0.149571 -0.029701 8 13 0 1.899506 -0.112746 0.023757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.682262 0.000000 3 Cl 3.680937 3.275988 0.000000 4 Cl 6.594633 3.681338 3.682482 0.000000 5 Br 3.934659 3.890138 3.891192 5.583352 0.000000 6 Br 5.582455 3.890561 3.890113 3.934706 7.057754 7 Al 2.170086 2.389404 2.389504 4.805171 2.290033 8 Al 4.805165 2.389603 2.389715 2.169897 5.071356 6 7 8 6 Br 0.000000 7 Al 5.070791 0.000000 8 Al 2.289953 3.479630 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5980374 0.2088783 0.1749162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -479.57316-479.57314-100.89815-100.89783-100.84119 Alpha occ. eigenvalues -- -100.84111 -62.12672 -62.12670 -55.79780 -55.79759 Alpha occ. eigenvalues -- -55.72984 -55.72982 -55.72725 -55.72717 -55.72717 Alpha occ. eigenvalues -- -55.72715 -9.46377 -9.46257 -9.40818 -9.40800 Alpha occ. eigenvalues -- -8.64443 -8.64442 -7.23123 -7.23103 -7.22891 Alpha occ. eigenvalues -- -7.22858 -7.22464 -7.22419 -7.17774 -7.17768 Alpha occ. eigenvalues -- -7.17050 -7.17049 -7.17042 -7.17039 -6.43555 Alpha occ. eigenvalues -- -6.43553 -6.42522 -6.42521 -6.42504 -6.42503 Alpha occ. eigenvalues -- -4.25696 -4.25645 -2.80612 -2.80583 -2.80529 Alpha occ. eigenvalues -- -2.80526 -2.80504 -2.80500 -2.52807 -2.52805 Alpha occ. eigenvalues -- -2.52466 -2.52464 -2.52462 -2.52456 -2.51650 Alpha occ. eigenvalues -- -2.51650 -2.51649 -2.51648 -0.91159 -0.88656 Alpha occ. eigenvalues -- -0.84312 -0.84124 -0.80265 -0.80198 -0.51810 Alpha occ. eigenvalues -- -0.49905 -0.46014 -0.43229 -0.43164 -0.41201 Alpha occ. eigenvalues -- -0.40072 -0.39752 -0.39569 -0.37691 -0.35713 Alpha occ. eigenvalues -- -0.35228 -0.34966 -0.34897 -0.33062 -0.32722 Alpha occ. eigenvalues -- -0.32719 -0.32614 Alpha virt. eigenvalues -- -0.10322 -0.08101 -0.05933 -0.00461 -0.00027 Alpha virt. eigenvalues -- 0.00306 0.02655 0.03988 0.12340 0.14906 Alpha virt. eigenvalues -- 0.16017 0.17529 0.17795 0.19369 0.20668 Alpha virt. eigenvalues -- 0.26044 0.48950 0.51266 0.52208 0.54334 Alpha virt. eigenvalues -- 0.55521 0.55993 0.57618 0.58440 0.63557 Alpha virt. eigenvalues -- 0.63685 0.64260 0.64697 0.65859 0.67405 Alpha virt. eigenvalues -- 0.68553 0.68862 0.73004 0.73418 0.76474 Alpha virt. eigenvalues -- 0.76500 0.86629 0.86858 0.96497 0.99118 Alpha virt. eigenvalues -- 24.47728 24.61968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.147933 -0.018984 -0.019038 -0.000001 -0.016127 0.000011 2 Cl -0.018984 17.351236 -0.045962 -0.019020 -0.015152 -0.015136 3 Cl -0.019038 -0.045962 17.351193 -0.018975 -0.015115 -0.015152 4 Cl -0.000001 -0.019020 -0.018975 17.147807 0.000011 -0.016123 5 Br -0.016127 -0.015152 -0.015115 0.000011 34.896692 0.000000 6 Br 0.000011 -0.015136 -0.015152 -0.016123 0.000000 34.896672 7 Al 0.259043 0.079476 0.079469 -0.002716 0.341372 -0.004901 8 Al -0.002717 0.079467 0.079517 0.259038 -0.004902 0.341382 7 8 1 Cl 0.259043 -0.002717 2 Cl 0.079476 0.079467 3 Cl 0.079469 0.079517 4 Cl -0.002716 0.259038 5 Br 0.341372 -0.004902 6 Br -0.004901 0.341382 7 Al 11.392982 -0.077487 8 Al -0.077487 11.392932 Mulliken charges: 1 1 Cl -0.350119 2 Cl -0.395926 3 Cl -0.395937 4 Cl -0.350021 5 Br -0.186778 6 Br -0.186752 7 Al 0.932764 8 Al 0.932769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.350119 2 Cl -0.395926 3 Cl -0.395937 4 Cl -0.350021 5 Br -0.186778 6 Br -0.186752 7 Al 0.932764 8 Al 0.932769 Electronic spatial extent (au): = 5335.6674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0028 Y= 0.0004 Z= -0.0019 Tot= 0.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.7052 YY= -116.5575 ZZ= -125.0187 XY= 0.2827 XZ= 6.9817 YZ= -0.3476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2781 YY= 4.8696 ZZ= -3.5916 XY= 0.2827 XZ= 6.9817 YZ= -0.3476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.8214 YYY= 45.8523 ZZZ= 1.0664 XYY= -18.7029 XXY= 16.1813 XXZ= 2.5776 XZZ= -20.0163 YZZ= 16.3970 YYZ= 0.4227 XYZ= -0.9750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3706.5513 YYYY= -591.5537 ZZZZ= -1595.1059 XXXY= -17.0739 XXXZ= -165.3845 YYYX= -18.4491 YYYZ= -27.7445 ZZZX= -183.3438 ZZZY= -26.9661 XXYY= -677.6681 XXZZ= -916.4188 YYZZ= -365.5366 XXYZ= -12.4007 YYXZ= -77.1869 ZZXY= -4.2427 N-N= 1.607608152453D+03 E-N=-2.099475108605D+04 KE= 7.443285864641D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\26-Jan-201 4\0\\# opt b3lyp/3-21g geom=connectivity nosymm\\Al2Cl4Br2_5_321G\\0,1 \Cl,-2.5120016923,-0.0619889301,1.9278679621\Cl,0.1438020362,1.5046245 957,-0.0849609315\Cl,0.1758999912,-1.7670842686,0.079318572\Cl,2.83211 42054,-0.2006703053,-1.933527565\Br,-2.7506032978,-0.2585424251,-1.994 628676\Br,3.0698090523,-0.0031994782,1.9890244976\Al,-1.5795185841,-0. 1495709742,-0.0297013914\Al,1.8995056792,-0.1127456644,0.0237573322\\V ersion=ES64L-G09RevD.01\HF=-7438.2290453\RMSD=2.158e-09\RMSF=2.142e-05 \Dipole=0.0011045,0.0001516,-0.0007487\Quadrupole=-0.9502131,3.6204453 ,-2.6702321,0.2101773,5.1906917,-0.2584628\PG=C01 [X(Al2Br2Cl4)]\\@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 9 minutes 29.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:15:27 2014.