Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86442/Gau-911.inp" -scrdir="/home/scan-user-1/run/86442/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 912. 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.6343778.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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_631Gdp ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.512 -0.06199 1.92787 Cl 0.1438 1.50463 -0.08496 Cl 0.1759 -1.76708 0.07932 Cl 2.83211 -0.20067 -1.93353 Br -2.7506 -0.25854 -1.99463 Br 3.06981 -0.0032 1.98902 Al -1.57952 -0.14957 -0.0297 Al 1.89951 -0.11275 0.02376 Add virtual bond connecting atoms Al7 and Cl2 Dist= 4.52D+00. Add virtual bond connecting atoms Al7 and Cl3 Dist= 4.52D+00. Add virtual bond connecting atoms Al8 and Cl2 Dist= 4.52D+00. Add virtual bond connecting atoms Al8 and Cl3 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.1701 estimate D2E/DX2 ! ! R2 R(2,7) 2.3894 estimate D2E/DX2 ! ! R3 R(2,8) 2.3896 estimate D2E/DX2 ! ! R4 R(3,7) 2.3895 estimate D2E/DX2 ! ! R5 R(3,8) 2.3897 estimate D2E/DX2 ! ! R6 R(4,8) 2.1699 estimate D2E/DX2 ! ! R7 R(5,7) 2.29 estimate D2E/DX2 ! ! R8 R(6,8) 2.29 estimate D2E/DX2 ! ! A1 A(7,2,8) 93.4559 estimate D2E/DX2 ! ! A2 A(7,3,8) 93.4505 estimate D2E/DX2 ! ! A3 A(1,7,2) 107.628 estimate D2E/DX2 ! ! A4 A(1,7,3) 107.5679 estimate D2E/DX2 ! ! A5 A(1,7,5) 123.7925 estimate D2E/DX2 ! ! A6 A(2,7,3) 86.5514 estimate D2E/DX2 ! ! A7 A(2,7,5) 112.4531 estimate D2E/DX2 ! ! A8 A(3,7,5) 112.4959 estimate D2E/DX2 ! ! A9 A(2,8,3) 86.5421 estimate D2E/DX2 ! ! A10 A(2,8,4) 107.5878 estimate D2E/DX2 ! ! A11 A(2,8,6) 112.4673 estimate D2E/DX2 ! ! A12 A(3,8,4) 107.6327 estimate D2E/DX2 ! ! A13 A(3,8,6) 112.4434 estimate D2E/DX2 ! ! A14 A(4,8,6) 123.808 estimate D2E/DX2 ! ! D1 D(8,2,7,1) 107.3527 estimate D2E/DX2 ! ! D2 D(8,2,7,3) 0.0072 estimate D2E/DX2 ! ! D3 D(8,2,7,5) -112.9379 estimate D2E/DX2 ! ! D4 D(7,2,8,3) -0.0072 estimate D2E/DX2 ! ! D5 D(7,2,8,4) 107.4021 estimate D2E/DX2 ! ! D6 D(7,2,8,6) -112.8928 estimate D2E/DX2 ! ! D7 D(8,3,7,1) -107.4136 estimate D2E/DX2 ! ! D8 D(8,3,7,2) -0.0072 estimate D2E/DX2 ! ! D9 D(8,3,7,5) 112.896 estimate D2E/DX2 ! ! D10 D(7,3,8,2) 0.0072 estimate D2E/DX2 ! ! D11 D(7,3,8,4) -107.3565 estimate D2E/DX2 ! ! D12 D(7,3,8,6) 112.9162 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 -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 3.682483 0.000000 5 Br 3.934660 3.890138 3.891193 5.583351 0.000000 6 Br 5.582456 3.890561 3.890112 3.934706 7.057754 7 Al 2.170086 2.389404 2.389504 4.805172 2.290034 8 Al 4.805166 2.389604 2.389715 2.169897 5.071356 6 7 8 6 Br 0.000000 7 Al 5.070791 0.000000 8 Al 2.289953 3.479631 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): 0.5980373 0.2088784 0.1749162 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.6081327906 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= 174 RedAO= T EigKep= 6.90D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699355. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.52604638 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93413-482.93404-101.59969-101.59968-101.55229 Alpha occ. eigenvalues -- -101.55223 -61.89668 -61.89586 -56.41362 -56.41359 Alpha occ. eigenvalues -- -56.41162 -56.41155 -56.41153 -56.41153 -56.18722 Alpha occ. eigenvalues -- -56.18720 -9.51835 -9.51833 -9.46959 -9.46953 Alpha occ. eigenvalues -- -8.60553 -8.60528 -7.27761 -7.27759 -7.27614 Alpha occ. eigenvalues -- -7.27612 -7.27297 -7.27294 -7.23037 -7.23031 Alpha occ. eigenvalues -- -7.22530 -7.22524 -7.22508 -7.22502 -6.55491 Alpha occ. eigenvalues -- -6.55490 -6.54770 -6.54768 -6.54741 -6.54739 Alpha occ. eigenvalues -- -4.26046 -4.26044 -2.81548 -2.81545 -2.81419 Alpha occ. eigenvalues -- -2.81416 -2.81228 -2.81226 -2.67123 -2.67122 Alpha occ. eigenvalues -- -2.66918 -2.66916 -2.66895 -2.66893 -2.66319 Alpha occ. eigenvalues -- -2.66318 -2.66317 -2.66317 -0.88771 -0.86771 Alpha occ. eigenvalues -- -0.82556 -0.82422 -0.78341 -0.78281 -0.49768 Alpha occ. eigenvalues -- -0.48738 -0.44368 -0.42135 -0.41688 -0.40109 Alpha occ. eigenvalues -- -0.39115 -0.38802 -0.38437 -0.37015 -0.34718 Alpha occ. eigenvalues -- -0.34453 -0.34140 -0.33981 -0.32682 -0.32280 Alpha occ. eigenvalues -- -0.32206 -0.32013 Alpha virt. eigenvalues -- -0.08373 -0.06678 -0.04458 0.00308 0.00985 Alpha virt. eigenvalues -- 0.01385 0.03171 0.04431 0.07814 0.11885 Alpha virt. eigenvalues -- 0.12442 0.14818 0.14879 0.16410 0.17564 Alpha virt. eigenvalues -- 0.18737 0.28037 0.29319 0.29916 0.31048 Alpha virt. eigenvalues -- 0.32005 0.32993 0.33999 0.36531 0.37879 Alpha virt. eigenvalues -- 0.38081 0.40873 0.41705 0.42633 0.44003 Alpha virt. eigenvalues -- 0.44022 0.44248 0.44402 0.45315 0.46403 Alpha virt. eigenvalues -- 0.47981 0.49402 0.51277 0.52149 0.52281 Alpha virt. eigenvalues -- 0.53125 0.54351 0.54676 0.55046 0.57014 Alpha virt. eigenvalues -- 0.57393 0.57480 0.58826 0.60048 0.61199 Alpha virt. eigenvalues -- 0.62578 0.63168 0.64096 0.66201 0.66902 Alpha virt. eigenvalues -- 0.68617 0.71209 0.75719 0.81290 0.82175 Alpha virt. eigenvalues -- 0.84443 0.85377 0.85799 0.86221 0.86462 Alpha virt. eigenvalues -- 0.87201 0.89403 0.89420 0.93441 0.93842 Alpha virt. eigenvalues -- 0.93959 0.95072 0.97666 1.00396 1.04947 Alpha virt. eigenvalues -- 1.05777 1.06152 1.10289 1.21523 1.21554 Alpha virt. eigenvalues -- 1.66175 1.70823 2.01477 2.03475 4.21755 Alpha virt. eigenvalues -- 4.23702 4.26256 4.28831 8.71603 8.76393 Alpha virt. eigenvalues -- 75.42186 76.35533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.895553 -0.016388 -0.016438 -0.000002 -0.013851 -0.000001 2 Cl -0.016388 16.996992 -0.047722 -0.016421 -0.013539 -0.013526 3 Cl -0.016438 -0.047722 16.997091 -0.016380 -0.013507 -0.013541 4 Cl -0.000002 -0.016421 -0.016380 16.895314 -0.000001 -0.013845 5 Br -0.013851 -0.013539 -0.013507 -0.000001 34.762320 -0.000001 6 Br -0.000001 -0.013526 -0.013541 -0.013845 -0.000001 34.762243 7 Al 0.384762 0.178724 0.178695 -0.002380 0.437400 -0.002930 8 Al -0.002381 0.178666 0.178664 0.384804 -0.002930 0.437441 7 8 1 Cl 0.384762 -0.002381 2 Cl 0.178724 0.178666 3 Cl 0.178695 0.178664 4 Cl -0.002380 0.384804 5 Br 0.437400 -0.002930 6 Br -0.002930 0.437441 7 Al 11.214912 -0.023040 8 Al -0.023040 11.214910 Mulliken charges: 1 1 Cl -0.231253 2 Cl -0.246787 3 Cl -0.246863 4 Cl -0.231089 5 Br -0.155892 6 Br -0.155839 7 Al 0.633858 8 Al 0.633866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.231253 2 Cl -0.246787 3 Cl -0.246863 4 Cl -0.231089 5 Br -0.155892 6 Br -0.155839 7 Al 0.633858 8 Al 0.633866 Electronic spatial extent (au): = 5323.5519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0030 Y= 0.0004 Z= -0.0017 Tot= 0.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8574 YY= -110.7335 ZZ= -118.3947 XY= 0.1683 XZ= 5.0547 YZ= -0.3299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8622 YY= 5.2617 ZZ= -2.3995 XY= 0.1683 XZ= 5.0547 YZ= -0.3299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.9752 YYY= 43.5604 ZZZ= 1.0109 XYY= -17.7410 XXY= 15.6393 XXZ= 1.9459 XZZ= -18.9424 YZZ= 15.5281 YYZ= 0.4020 XYZ= -0.7172 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3625.0069 YYYY= -553.4311 ZZZZ= -1538.8361 XXXY= -17.5783 XXXZ= -182.2047 YYYX= -19.3781 YYYZ= -28.9986 ZZZX= -196.8663 ZZZY= -25.0058 XXYY= -669.4991 XXZZ= -853.9309 YYZZ= -360.5699 XXYZ= -9.7222 YYXZ= -80.0103 ZZXY= -4.2007 N-N= 1.607608132791D+03 E-N=-2.101059227798D+04 KE= 7.429715192486D+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 0.008563351 -0.000900721 -0.020107245 2 17 0.000110976 -0.012001421 0.000606340 3 17 -0.000090886 0.012016855 -0.000629274 4 17 -0.008555187 0.000905253 0.020076137 5 35 0.010303957 0.000892016 0.016190267 6 35 -0.010280292 -0.000900750 -0.016184085 7 13 0.003539940 0.000336760 0.006148096 8 13 -0.003591859 -0.000347992 -0.006100236 ------------------------------------------------------------------- Cartesian Forces: Max 0.020107245 RMS 0.009316026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021854482 RMS 0.008600125 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 --- 0.00230 0.10926 0.11048 0.11050 0.11826 Eigenvalues --- 0.11826 0.12446 0.12448 0.12578 0.12884 Eigenvalues --- 0.12888 0.13138 0.16620 0.17286 0.18284 Eigenvalues --- 0.20641 0.20651 0.25000 RFO step: Lambda=-1.55989680D-02 EMin= 2.30000034D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.06914019 RMS(Int)= 0.00027635 Iteration 2 RMS(Cart)= 0.00038842 RMS(Int)= 0.00006771 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10087 -0.02185 0.00000 -0.09205 -0.09205 4.00882 R2 4.51532 -0.01229 0.00000 -0.08585 -0.08585 4.42947 R3 4.51570 -0.01229 0.00000 -0.08583 -0.08583 4.42986 R4 4.51551 -0.01228 0.00000 -0.08580 -0.08580 4.42971 R5 4.51591 -0.01232 0.00000 -0.08605 -0.08605 4.42986 R6 4.10051 -0.02182 0.00000 -0.09187 -0.09187 4.00864 R7 4.32754 -0.01920 0.00000 -0.14242 -0.14242 4.18512 R8 4.32738 -0.01919 0.00000 -0.14227 -0.14227 4.18512 A1 1.63111 -0.00671 0.00000 -0.02507 -0.02506 1.60606 A2 1.63102 -0.00670 0.00000 -0.02503 -0.02502 1.60600 A3 1.87846 0.00011 0.00000 0.00490 0.00476 1.88322 A4 1.87741 0.00013 0.00000 0.00509 0.00495 1.88236 A5 2.16059 -0.00024 0.00000 -0.00495 -0.00498 2.15561 A6 1.51061 0.00670 0.00000 0.02503 0.02502 1.53562 A7 1.96268 -0.00221 0.00000 -0.00992 -0.00986 1.95282 A8 1.96342 -0.00223 0.00000 -0.01005 -0.01000 1.95343 A9 1.51045 0.00670 0.00000 0.02507 0.02506 1.53550 A10 1.87776 0.00011 0.00000 0.00500 0.00486 1.88262 A11 1.96292 -0.00221 0.00000 -0.00993 -0.00987 1.95305 A12 1.87855 0.00009 0.00000 0.00485 0.00471 1.88326 A13 1.96251 -0.00220 0.00000 -0.00987 -0.00982 1.95269 A14 2.16086 -0.00025 0.00000 -0.00499 -0.00502 2.15583 D1 1.87366 0.00224 0.00000 0.01334 0.01344 1.88710 D2 0.00013 -0.00001 0.00000 -0.00004 -0.00004 0.00009 D3 -1.97114 -0.00017 0.00000 0.00138 0.00145 -1.96969 D4 -0.00013 0.00001 0.00000 0.00004 0.00004 -0.00009 D5 1.87452 0.00221 0.00000 0.01317 0.01327 1.88779 D6 -1.97035 -0.00020 0.00000 0.00125 0.00131 -1.96904 D7 -1.87472 -0.00221 0.00000 -0.01312 -0.01323 -1.88795 D8 -0.00013 0.00001 0.00000 0.00004 0.00004 -0.00009 D9 1.97041 0.00020 0.00000 -0.00123 -0.00130 1.96911 D10 0.00013 -0.00001 0.00000 -0.00004 -0.00004 0.00009 D11 -1.87373 -0.00223 0.00000 -0.01334 -0.01344 -1.88717 D12 1.97076 0.00019 0.00000 -0.00130 -0.00137 1.96939 Item Value Threshold Converged? Maximum Force 0.021854 0.000450 NO RMS Force 0.008600 0.000300 NO Maximum Displacement 0.187323 0.001800 NO RMS Displacement 0.068985 0.001200 NO Predicted change in Energy=-8.475456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.454784 -0.063541 1.882875 2 17 0 0.143846 1.494767 -0.084353 3 17 0 0.175873 -1.757151 0.078674 4 17 0 2.774794 -0.199049 -1.888594 5 35 0 -2.651476 -0.254330 -1.927251 6 35 0 2.970832 -0.007571 1.921679 7 13 0 -1.526309 -0.148698 -0.022623 8 13 0 1.846230 -0.113604 0.016742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.612643 0.000000 3 Cl 3.611622 3.256160 0.000000 4 Cl 6.449096 3.611951 3.612785 0.000000 5 Br 3.819967 3.777491 3.778374 5.426689 0.000000 6 Br 5.426043 3.777967 3.777498 3.820115 6.818027 7 Al 2.121377 2.343973 2.344101 4.688697 2.214670 8 Al 4.688676 2.344182 2.344179 2.121282 4.901864 6 7 8 6 Br 0.000000 7 Al 4.901480 0.000000 8 Al 2.214669 3.372952 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): 0.6226621 0.2222355 0.1861465 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1651.2777022303 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= 174 RedAO= T EigKep= 6.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000032 -0.000036 -0.000028 Rot= 1.000000 0.000001 0.000051 -0.000004 Ang= 0.01 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699355. 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) = -7469.53534890 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0053 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 0.002867548 -0.000316325 -0.007262065 2 17 0.000051184 -0.005464301 0.000291592 3 17 -0.000031933 0.005475247 -0.000308606 4 17 -0.002861982 0.000319241 0.007245940 5 35 -0.000910373 -0.000149108 -0.002297373 6 35 0.000918021 0.000145475 0.002292225 7 13 0.010398976 0.000653930 0.010959936 8 13 -0.010431440 -0.000664160 -0.010921648 ------------------------------------------------------------------- Cartesian Forces: Max 0.010959936 RMS 0.005209566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007790020 RMS 0.003419856 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= -9.30D-03 DEPred=-8.48D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0350D-01 Trust test= 1.10D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08664 0.10698 0.11049 0.11826 Eigenvalues --- 0.12637 0.12810 0.12811 0.13124 0.13187 Eigenvalues --- 0.13190 0.15227 0.16261 0.17113 0.18085 Eigenvalues --- 0.18862 0.20646 0.24757 RFO step: Lambda=-2.51156437D-03 EMin= 2.30000016D-03 Quartic linear search produced a step of 0.26999. Iteration 1 RMS(Cart)= 0.04127118 RMS(Int)= 0.00029788 Iteration 2 RMS(Cart)= 0.00036127 RMS(Int)= 0.00009870 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00882 -0.00779 -0.02485 -0.03309 -0.05794 3.95088 R2 4.42947 -0.00635 -0.02318 -0.05045 -0.07363 4.35584 R3 4.42986 -0.00635 -0.02317 -0.05043 -0.07361 4.35626 R4 4.42971 -0.00635 -0.02317 -0.05038 -0.07354 4.35617 R5 4.42986 -0.00637 -0.02323 -0.05064 -0.07387 4.35598 R6 4.00864 -0.00777 -0.02480 -0.03299 -0.05780 3.95085 R7 4.18512 0.00244 -0.03845 0.05519 0.01674 4.20186 R8 4.18512 0.00244 -0.03841 0.05514 0.01673 4.20185 A1 1.60606 -0.00462 -0.00677 -0.02099 -0.02773 1.57833 A2 1.60600 -0.00461 -0.00675 -0.02095 -0.02768 1.57832 A3 1.88322 -0.00003 0.00129 0.00353 0.00461 1.88783 A4 1.88236 0.00000 0.00134 0.00385 0.00498 1.88734 A5 2.15561 -0.00014 -0.00134 -0.00406 -0.00545 2.15015 A6 1.53562 0.00461 0.00675 0.02094 0.02767 1.56329 A7 1.95282 -0.00146 -0.00266 -0.00790 -0.01048 1.94234 A8 1.95343 -0.00151 -0.00270 -0.00833 -0.01095 1.94247 A9 1.53550 0.00462 0.00677 0.02099 0.02774 1.56324 A10 1.88262 -0.00001 0.00131 0.00376 0.00486 1.88748 A11 1.95305 -0.00149 -0.00267 -0.00820 -0.01078 1.94227 A12 1.88326 -0.00004 0.00127 0.00350 0.00456 1.88782 A13 1.95269 -0.00145 -0.00265 -0.00786 -0.01043 1.94226 A14 2.15583 -0.00015 -0.00136 -0.00412 -0.00553 2.15030 D1 1.88710 0.00151 0.00363 0.01114 0.01492 1.90202 D2 0.00009 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D3 -1.96969 -0.00012 0.00039 0.00123 0.00171 -1.96798 D4 -0.00009 0.00000 0.00001 0.00003 0.00004 -0.00004 D5 1.88779 0.00148 0.00358 0.01085 0.01459 1.90238 D6 -1.96904 -0.00017 0.00035 0.00079 0.00124 -1.96780 D7 -1.88795 -0.00147 -0.00357 -0.01081 -0.01454 -1.90249 D8 -0.00009 0.00000 0.00001 0.00003 0.00004 -0.00004 D9 1.96911 0.00016 -0.00035 -0.00081 -0.00126 1.96785 D10 0.00009 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D11 -1.88717 -0.00151 -0.00363 -0.01112 -0.01489 -1.90206 D12 1.96939 0.00013 -0.00037 -0.00112 -0.00158 1.96781 Item Value Threshold Converged? Maximum Force 0.007790 0.000450 NO RMS Force 0.003420 0.000300 NO Maximum Displacement 0.100589 0.001800 NO RMS Displacement 0.041172 0.001200 NO Predicted change in Energy=-1.894080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.401691 -0.063769 1.863749 2 17 0 0.143887 1.490575 -0.083799 3 17 0 0.175874 -1.752880 0.078108 4 17 0 2.721565 -0.198721 -1.869499 5 35 0 -2.605412 -0.253835 -1.921461 6 35 0 2.924937 -0.008257 1.915844 7 13 0 -1.476079 -0.147473 -0.009038 8 13 0 1.795926 -0.114816 0.003245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.562148 0.000000 3 Cl 3.561664 3.247651 0.000000 4 Cl 6.340592 3.561864 3.562180 0.000000 5 Br 3.795450 3.738799 3.739113 5.327516 0.000000 6 Br 5.327173 3.738892 3.738761 3.795585 6.735725 7 Al 2.090716 2.305012 2.305184 4.591749 2.223526 8 Al 4.591739 2.305231 2.305087 2.090698 4.805788 6 7 8 6 Br 0.000000 7 Al 4.805570 0.000000 8 Al 2.223524 3.272191 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): 0.6329488 0.2288841 0.1916028 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1670.0090310507 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000004 -0.000078 -0.000697 Rot= 0.999999 -0.000003 0.001134 -0.000063 Ang= -0.13 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699355. 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) = -7469.53734068 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0053 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 -0.001590000 0.000089745 0.001707516 2 17 -0.000003203 0.000378478 -0.000006324 3 17 0.000012776 -0.000375608 -0.000002720 4 17 0.001590537 -0.000087590 -0.001707806 5 35 -0.000270639 -0.000071884 -0.000933489 6 35 0.000276319 0.000070128 0.000930531 7 13 0.004663059 0.000063654 0.000419895 8 13 -0.004678849 -0.000066924 -0.000407604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004678849 RMS 0.001542105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002237367 RMS 0.001125801 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 1 2 3 DE= -1.99D-03 DEPred=-1.89D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4921D-01 Trust test= 1.05D+00 RLast= 1.83D-01 DXMaxT set to 5.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07614 0.10795 0.11049 0.11826 Eigenvalues --- 0.12698 0.13099 0.13214 0.13215 0.13522 Eigenvalues --- 0.13524 0.15106 0.15837 0.16888 0.17893 Eigenvalues --- 0.20646 0.21096 0.25447 RFO step: Lambda=-2.35911507D-04 EMin= 2.30000005D-03 Quartic linear search produced a step of 0.11371. Iteration 1 RMS(Cart)= 0.01230221 RMS(Int)= 0.00006755 Iteration 2 RMS(Cart)= 0.00005779 RMS(Int)= 0.00004316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95088 0.00224 -0.00659 0.01210 0.00551 3.95640 R2 4.35584 -0.00086 -0.00837 -0.00590 -0.01427 4.34157 R3 4.35626 -0.00087 -0.00837 -0.00592 -0.01429 4.34196 R4 4.35617 -0.00086 -0.00836 -0.00589 -0.01425 4.34192 R5 4.35598 -0.00087 -0.00840 -0.00596 -0.01436 4.34162 R6 3.95085 0.00224 -0.00657 0.01210 0.00552 3.95637 R7 4.20186 0.00094 0.00190 0.00259 0.00449 4.20635 R8 4.20185 0.00094 0.00190 0.00260 0.00450 4.20635 A1 1.57833 -0.00219 -0.00315 -0.00944 -0.01258 1.56575 A2 1.57832 -0.00219 -0.00315 -0.00943 -0.01257 1.56575 A3 1.88783 0.00033 0.00052 0.00513 0.00556 1.89339 A4 1.88734 0.00037 0.00057 0.00542 0.00590 1.89324 A5 2.15015 -0.00037 -0.00062 -0.00376 -0.00439 2.14576 A6 1.56329 0.00219 0.00315 0.00942 0.01256 1.57585 A7 1.94234 -0.00085 -0.00119 -0.00589 -0.00704 1.93529 A8 1.94247 -0.00088 -0.00125 -0.00611 -0.00732 1.93515 A9 1.56324 0.00219 0.00315 0.00945 0.01259 1.57583 A10 1.88748 0.00036 0.00055 0.00537 0.00583 1.89331 A11 1.94227 -0.00087 -0.00123 -0.00604 -0.00723 1.93503 A12 1.88782 0.00033 0.00052 0.00513 0.00555 1.89337 A13 1.94226 -0.00085 -0.00119 -0.00586 -0.00701 1.93525 A14 2.15030 -0.00038 -0.00063 -0.00381 -0.00444 2.14586 D1 1.90202 0.00117 0.00170 0.00948 0.01124 1.91327 D2 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D3 -1.96798 0.00017 0.00019 0.00355 0.00378 -1.96420 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D5 1.90238 0.00114 0.00166 0.00927 0.01100 1.91339 D6 -1.96780 0.00014 0.00014 0.00337 0.00354 -1.96426 D7 -1.90249 -0.00114 -0.00165 -0.00920 -0.01092 -1.91341 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 1.96785 -0.00014 -0.00014 -0.00334 -0.00352 1.96433 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -1.90206 -0.00117 -0.00169 -0.00950 -0.01127 -1.91333 D12 1.96781 -0.00016 -0.00018 -0.00354 -0.00375 1.96406 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.035659 0.001800 NO RMS Displacement 0.012279 0.001200 NO Predicted change in Energy=-1.448054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.400105 -0.063377 1.868076 2 17 0 0.143819 1.495476 -0.083822 3 17 0 0.175954 -1.757770 0.078065 4 17 0 2.719961 -0.199036 -1.873789 5 35 0 -2.586542 -0.253622 -1.918153 6 35 0 2.906112 -0.008555 1.912530 7 13 0 -1.460540 -0.146932 -0.001025 8 13 0 1.780347 -0.115360 -0.004732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.565316 0.000000 3 Cl 3.565275 3.257430 0.000000 4 Cl 6.343109 3.565370 3.565299 0.000000 5 Br 3.795588 3.725451 3.725418 5.306970 0.000000 6 Br 5.306686 3.725291 3.725423 3.795675 6.701003 7 Al 2.093634 2.297461 2.297644 4.581108 2.225903 8 Al 4.581080 2.297667 2.297486 2.093621 4.769698 6 7 8 6 Br 0.000000 7 Al 4.769538 0.000000 8 Al 2.225904 3.241043 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): 0.6302487 0.2311648 0.1931101 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.2868859805 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000007 -0.000033 -0.000274 Rot= 1.000000 0.000001 0.000448 -0.000026 Ang= 0.05 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699355. 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) = -7469.53753391 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0053 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 -0.000901314 0.000052948 0.000953299 2 17 -0.000006203 0.000802889 -0.000036473 3 17 0.000009406 -0.000802708 0.000032302 4 17 0.000902915 -0.000051604 -0.000954309 5 35 -0.000159862 -0.000047283 -0.000546067 6 35 0.000162979 0.000046175 0.000543739 7 13 0.001520165 0.000024719 0.000271004 8 13 -0.001528086 -0.000025136 -0.000263496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528086 RMS 0.000651423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259107 RMS 0.000525819 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.93D-04 DEPred=-1.45D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 9.2365D-01 1.4916D-01 Trust test= 1.33D+00 RLast= 4.97D-02 DXMaxT set to 5.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06230 0.11049 0.11661 0.11826 Eigenvalues --- 0.12721 0.13078 0.13417 0.13418 0.13659 Eigenvalues --- 0.13660 0.14802 0.15136 0.16781 0.17798 Eigenvalues --- 0.19859 0.20646 0.22024 RFO step: Lambda=-2.85275890D-05 EMin= 2.30000011D-03 Quartic linear search produced a step of 0.57396. Iteration 1 RMS(Cart)= 0.00779141 RMS(Int)= 0.00004542 Iteration 2 RMS(Cart)= 0.00002591 RMS(Int)= 0.00003879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95640 0.00126 0.00317 0.00363 0.00679 3.96319 R2 4.34157 0.00012 -0.00819 0.00546 -0.00273 4.33884 R3 4.34196 0.00012 -0.00820 0.00542 -0.00278 4.33918 R4 4.34192 0.00012 -0.00818 0.00543 -0.00275 4.33917 R5 4.34162 0.00012 -0.00824 0.00547 -0.00277 4.33885 R6 3.95637 0.00126 0.00317 0.00363 0.00680 3.96318 R7 4.20635 0.00055 0.00258 0.00214 0.00471 4.21106 R8 4.20635 0.00055 0.00258 0.00213 0.00471 4.21106 A1 1.56575 -0.00086 -0.00722 -0.00063 -0.00783 1.55792 A2 1.56575 -0.00086 -0.00721 -0.00063 -0.00783 1.55793 A3 1.89339 0.00024 0.00319 0.00194 0.00505 1.89844 A4 1.89324 0.00026 0.00339 0.00201 0.00532 1.89856 A5 2.14576 -0.00021 -0.00252 -0.00079 -0.00331 2.14245 A6 1.57585 0.00086 0.00721 0.00063 0.00782 1.58367 A7 1.93529 -0.00041 -0.00404 -0.00161 -0.00562 1.92967 A8 1.93515 -0.00042 -0.00420 -0.00169 -0.00586 1.92929 A9 1.57583 0.00086 0.00722 0.00063 0.00784 1.58367 A10 1.89331 0.00026 0.00335 0.00200 0.00527 1.89858 A11 1.93503 -0.00042 -0.00415 -0.00166 -0.00579 1.92925 A12 1.89337 0.00024 0.00319 0.00195 0.00505 1.89842 A13 1.93525 -0.00040 -0.00402 -0.00160 -0.00559 1.92966 A14 2.14586 -0.00022 -0.00255 -0.00081 -0.00336 2.14250 D1 1.91327 0.00061 0.00645 0.00262 0.00914 1.92240 D2 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 D3 -1.96420 0.00017 0.00217 0.00184 0.00403 -1.96017 D4 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 D5 1.91339 0.00060 0.00632 0.00252 0.00891 1.92229 D6 -1.96426 0.00015 0.00203 0.00173 0.00378 -1.96048 D7 -1.91341 -0.00059 -0.00627 -0.00255 -0.00888 -1.92229 D8 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 D9 1.96433 -0.00015 -0.00202 -0.00177 -0.00381 1.96052 D10 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 D11 -1.91333 -0.00061 -0.00647 -0.00258 -0.00911 -1.92244 D12 1.96406 -0.00016 -0.00215 -0.00179 -0.00396 1.96010 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.019982 0.001800 NO RMS Displacement 0.007790 0.001200 NO Predicted change in Energy=-4.469997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.404799 -0.063058 1.872794 2 17 0 0.143766 1.500772 -0.083872 3 17 0 0.176003 -1.763064 0.078123 4 17 0 2.724595 -0.199285 -1.878501 5 35 0 -2.575968 -0.253534 -1.916069 6 35 0 2.895637 -0.008714 1.910401 7 13 0 -1.453126 -0.146528 0.005786 8 13 0 1.772900 -0.115766 -0.011513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.573414 0.000000 3 Cl 3.573710 3.268013 0.000000 4 Cl 6.356214 3.573732 3.573388 0.000000 5 Br 3.797507 3.719071 3.718714 5.300974 0.000000 6 Br 5.300848 3.718665 3.719058 3.797545 6.681338 7 Al 2.097228 2.296018 2.296188 4.583303 2.228397 8 Al 4.583291 2.296195 2.296019 2.097223 4.749628 6 7 8 6 Br 0.000000 7 Al 4.749556 0.000000 8 Al 2.228397 3.226218 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): 0.6269161 0.2322928 0.1937593 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.8398961231 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000011 -0.000024 -0.000165 Rot= 1.000000 0.000002 0.000254 -0.000016 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.53758235 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0053 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 -0.000079035 0.000004736 -0.000074519 2 17 -0.000002979 0.000272629 -0.000017926 3 17 0.000002902 -0.000273221 0.000016986 4 17 0.000080295 -0.000004204 0.000073860 5 35 0.000067709 -0.000014203 -0.000025253 6 35 -0.000066282 0.000013734 0.000024634 7 13 -0.000277294 0.000010295 0.000336165 8 13 0.000274683 -0.000009766 -0.000333947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336165 RMS 0.000152893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200365 RMS 0.000108723 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.84D-05 DEPred=-4.47D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 9.2365D-01 9.7579D-02 Trust test= 1.08D+00 RLast= 3.25D-02 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05506 0.10171 0.11049 0.11826 Eigenvalues --- 0.12733 0.13062 0.13553 0.13554 0.13735 Eigenvalues --- 0.13736 0.14964 0.15459 0.16710 0.17738 Eigenvalues --- 0.20345 0.20646 0.22464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.30199228D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11182 -0.11182 Iteration 1 RMS(Cart)= 0.00176452 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96319 -0.00003 0.00076 -0.00044 0.00032 3.96351 R2 4.33884 0.00020 -0.00030 0.00182 0.00152 4.34036 R3 4.33918 0.00020 -0.00031 0.00181 0.00150 4.34067 R4 4.33917 0.00020 -0.00031 0.00181 0.00150 4.34067 R5 4.33885 0.00020 -0.00031 0.00183 0.00152 4.34036 R6 3.96318 -0.00003 0.00076 -0.00043 0.00033 3.96351 R7 4.21106 -0.00001 0.00053 -0.00026 0.00026 4.21132 R8 4.21106 -0.00001 0.00053 -0.00026 0.00027 4.21132 A1 1.55792 0.00001 -0.00088 0.00043 -0.00045 1.55748 A2 1.55793 0.00001 -0.00088 0.00042 -0.00045 1.55748 A3 1.89844 0.00012 0.00056 0.00093 0.00149 1.89993 A4 1.89856 0.00013 0.00059 0.00097 0.00156 1.90012 A5 2.14245 -0.00003 -0.00037 0.00002 -0.00035 2.14211 A6 1.58367 -0.00001 0.00087 -0.00043 0.00045 1.58412 A7 1.92967 -0.00009 -0.00063 -0.00079 -0.00141 1.92826 A8 1.92929 -0.00010 -0.00066 -0.00081 -0.00147 1.92782 A9 1.58367 -0.00001 0.00088 -0.00043 0.00045 1.58411 A10 1.89858 0.00012 0.00059 0.00097 0.00155 1.90013 A11 1.92925 -0.00010 -0.00065 -0.00080 -0.00145 1.92780 A12 1.89842 0.00012 0.00056 0.00094 0.00150 1.89992 A13 1.92966 -0.00009 -0.00063 -0.00078 -0.00141 1.92826 A14 2.14250 -0.00003 -0.00038 0.00001 -0.00037 2.14213 D1 1.92240 0.00014 0.00102 0.00102 0.00204 1.92445 D2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -1.96017 0.00013 0.00045 0.00119 0.00164 -1.95852 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 1.92229 0.00014 0.00100 0.00097 0.00197 1.92427 D6 -1.96048 0.00012 0.00042 0.00115 0.00158 -1.95890 D7 -1.92229 -0.00014 -0.00099 -0.00098 -0.00198 -1.92427 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 1.96052 -0.00012 -0.00043 -0.00117 -0.00160 1.95892 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -1.92244 -0.00014 -0.00102 -0.00100 -0.00203 -1.92446 D12 1.96010 -0.00013 -0.00044 -0.00117 -0.00161 1.95849 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.004899 0.001800 NO RMS Displacement 0.001764 0.001200 NO Predicted change in Energy=-2.206395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.407392 -0.063003 1.873686 2 17 0 0.143753 1.501702 -0.083860 3 17 0 0.176008 -1.763996 0.078128 4 17 0 2.727163 -0.199317 -1.879397 5 35 0 -2.574499 -0.253508 -1.915269 6 35 0 2.894209 -0.008760 1.909580 7 13 0 -1.453314 -0.146441 0.007713 8 13 0 1.773078 -0.115853 -0.013431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.576119 0.000000 3 Cl 3.576501 3.269872 0.000000 4 Cl 6.361436 3.576511 3.576104 0.000000 5 Br 3.797420 3.718026 3.717593 5.302061 0.000000 6 Br 5.302000 3.717568 3.718021 3.797442 6.678034 7 Al 2.097399 2.296821 2.296983 4.586978 2.228537 8 Al 4.586974 2.296986 2.296822 2.097397 4.747353 6 7 8 6 Br 0.000000 7 Al 4.747316 0.000000 8 Al 2.228537 3.226607 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): 0.6261435 0.2324120 0.1937999 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.6974467340 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000008 -0.000005 -0.000016 Rot= 1.000000 0.000001 0.000019 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.53758538 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0053 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 0.000029515 0.000001166 -0.000142390 2 17 -0.000000929 0.000024440 -0.000007369 3 17 0.000000908 -0.000024705 0.000006999 4 17 -0.000028862 -0.000000872 0.000142297 5 35 0.000051563 -0.000012068 -0.000006409 6 35 -0.000050893 0.000011781 0.000005915 7 13 -0.000220302 0.000007408 0.000266502 8 13 0.000218999 -0.000007149 -0.000265546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266502 RMS 0.000109409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140104 RMS 0.000064260 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.04D-06 DEPred=-2.21D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-03 DXNew= 9.2365D-01 2.2142D-02 Trust test= 1.38D+00 RLast= 7.38D-03 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03940 0.08044 0.11049 0.11826 Eigenvalues --- 0.12733 0.13060 0.13568 0.13569 0.13733 Eigenvalues --- 0.13733 0.15282 0.16020 0.16709 0.17731 Eigenvalues --- 0.20646 0.21333 0.24194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.69323051D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83523 -0.90473 0.06949 Iteration 1 RMS(Cart)= 0.00144329 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96351 -0.00014 -0.00020 -0.00065 -0.00085 3.96266 R2 4.34036 0.00006 0.00146 -0.00053 0.00092 4.34129 R3 4.34067 0.00006 0.00144 -0.00055 0.00089 4.34157 R4 4.34067 0.00006 0.00145 -0.00055 0.00090 4.34157 R5 4.34036 0.00006 0.00146 -0.00054 0.00092 4.34129 R6 3.96351 -0.00014 -0.00020 -0.00065 -0.00085 3.96266 R7 4.21132 -0.00002 -0.00011 0.00021 0.00010 4.21143 R8 4.21132 -0.00002 -0.00011 0.00021 0.00010 4.21143 A1 1.55748 0.00008 0.00017 0.00014 0.00031 1.55779 A2 1.55748 0.00008 0.00017 0.00014 0.00031 1.55779 A3 1.89993 0.00006 0.00089 0.00043 0.00133 1.90126 A4 1.90012 0.00007 0.00094 0.00046 0.00140 1.90152 A5 2.14211 0.00001 -0.00006 0.00015 0.00009 2.14220 A6 1.58412 -0.00008 -0.00017 -0.00014 -0.00031 1.58381 A7 1.92826 -0.00004 -0.00079 -0.00048 -0.00128 1.92698 A8 1.92782 -0.00004 -0.00082 -0.00049 -0.00131 1.92651 A9 1.58411 -0.00008 -0.00017 -0.00014 -0.00031 1.58381 A10 1.90013 0.00007 0.00093 0.00046 0.00139 1.90152 A11 1.92780 -0.00004 -0.00081 -0.00048 -0.00129 1.92651 A12 1.89992 0.00006 0.00090 0.00043 0.00133 1.90125 A13 1.92826 -0.00004 -0.00079 -0.00048 -0.00127 1.92699 A14 2.14213 0.00001 -0.00007 0.00014 0.00007 2.14220 D1 1.92445 0.00005 0.00107 0.00050 0.00157 1.92602 D2 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D3 -1.95852 0.00009 0.00109 0.00067 0.00176 -1.95676 D4 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D5 1.92427 0.00005 0.00103 0.00047 0.00150 1.92577 D6 -1.95890 0.00008 0.00105 0.00065 0.00171 -1.95720 D7 -1.92427 -0.00005 -0.00103 -0.00047 -0.00150 -1.92577 D8 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D9 1.95892 -0.00008 -0.00107 -0.00066 -0.00173 1.95720 D10 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D11 -1.92446 -0.00005 -0.00106 -0.00049 -0.00155 -1.92602 D12 1.95849 -0.00008 -0.00107 -0.00066 -0.00173 1.95676 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.003826 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-9.016963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.409416 -0.062961 1.874239 2 17 0 0.143744 1.501797 -0.083814 3 17 0 0.176009 -1.764091 0.078101 4 17 0 2.729166 -0.199339 -1.879955 5 35 0 -2.573239 -0.253483 -1.914607 6 35 0 2.892989 -0.008804 1.908897 7 13 0 -1.453898 -0.146372 0.009508 8 13 0 1.773653 -0.115922 -0.015220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.577859 0.000000 3 Cl 3.578321 3.270058 0.000000 4 Cl 6.365343 3.578321 3.577854 0.000000 5 Br 3.797170 3.716828 3.716341 5.302795 0.000000 6 Br 5.302795 3.716336 3.716829 3.797175 6.675230 7 Al 2.096949 2.297309 2.297459 4.590304 2.228591 8 Al 4.590308 2.297459 2.297310 2.096950 4.745742 6 7 8 6 Br 0.000000 7 Al 4.745738 0.000000 8 Al 2.228590 3.227789 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): 0.6256689 0.2325270 0.1938374 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.7038334364 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000008 -0.000005 -0.000016 Rot= 1.000000 0.000001 0.000018 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.53758654 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0053 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 0.000022683 0.000005185 -0.000037654 2 17 -0.000000220 -0.000056885 -0.000004770 3 17 0.000000234 0.000056895 0.000004797 4 17 -0.000022581 -0.000005112 0.000037837 5 35 0.000013269 -0.000011438 -0.000007098 6 35 -0.000013048 0.000011380 0.000007186 7 13 -0.000056235 -0.000000882 0.000062216 8 13 0.000055898 0.000000858 -0.000062514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062514 RMS 0.000032418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052307 RMS 0.000023881 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.15D-06 DEPred=-9.02D-07 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-03 DXNew= 9.2365D-01 1.9101D-02 Trust test= 1.28D+00 RLast= 6.37D-03 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03576 0.07675 0.11049 0.11826 Eigenvalues --- 0.12733 0.13060 0.13571 0.13572 0.13721 Eigenvalues --- 0.13721 0.14958 0.16550 0.16716 0.17730 Eigenvalues --- 0.19236 0.20646 0.22053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.15627393D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44644 -0.70226 0.25335 0.00247 Iteration 1 RMS(Cart)= 0.00030840 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96266 -0.00004 -0.00048 0.00015 -0.00033 3.96233 R2 4.34129 -0.00001 0.00003 -0.00001 0.00002 4.34131 R3 4.34157 -0.00001 0.00002 -0.00002 0.00000 4.34157 R4 4.34157 -0.00001 0.00002 -0.00002 0.00000 4.34157 R5 4.34129 -0.00001 0.00003 -0.00001 0.00002 4.34131 R6 3.96266 -0.00004 -0.00048 0.00014 -0.00033 3.96233 R7 4.21143 0.00000 -0.00003 0.00007 0.00003 4.21146 R8 4.21143 0.00000 -0.00003 0.00007 0.00004 4.21146 A1 1.55779 0.00005 0.00027 0.00012 0.00040 1.55818 A2 1.55779 0.00005 0.00027 0.00012 0.00040 1.55818 A3 1.90126 0.00001 0.00020 0.00002 0.00021 1.90147 A4 1.90152 0.00001 0.00021 0.00002 0.00023 1.90175 A5 2.14220 0.00002 0.00014 0.00009 0.00022 2.14242 A6 1.58381 -0.00005 -0.00027 -0.00012 -0.00040 1.58341 A7 1.92698 0.00000 -0.00019 -0.00003 -0.00023 1.92676 A8 1.92651 0.00000 -0.00019 -0.00002 -0.00022 1.92629 A9 1.58381 -0.00005 -0.00027 -0.00012 -0.00040 1.58341 A10 1.90152 0.00001 0.00021 0.00002 0.00023 1.90175 A11 1.92651 0.00000 -0.00019 -0.00002 -0.00022 1.92629 A12 1.90125 0.00001 0.00020 0.00002 0.00022 1.90147 A13 1.92699 0.00000 -0.00019 -0.00003 -0.00023 1.92676 A14 2.14220 0.00002 0.00013 0.00008 0.00022 2.14242 D1 1.92602 -0.00001 0.00015 -0.00002 0.00013 1.92615 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95676 0.00003 0.00035 0.00008 0.00044 -1.95633 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.92577 -0.00001 0.00014 -0.00003 0.00012 1.92588 D6 -1.95720 0.00003 0.00035 0.00009 0.00044 -1.95676 D7 -1.92577 0.00001 -0.00014 0.00003 -0.00012 -1.92589 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95720 -0.00003 -0.00035 -0.00009 -0.00044 1.95675 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.92602 0.00001 -0.00015 0.00002 -0.00013 -1.92615 D12 1.95676 -0.00003 -0.00035 -0.00008 -0.00043 1.95633 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-7.219445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0969 -DE/DX = 0.0 ! ! R2 R(2,7) 2.2973 -DE/DX = 0.0 ! ! R3 R(2,8) 2.2975 -DE/DX = 0.0 ! ! R4 R(3,7) 2.2975 -DE/DX = 0.0 ! ! R5 R(3,8) 2.2973 -DE/DX = 0.0 ! ! R6 R(4,8) 2.0969 -DE/DX = 0.0 ! ! R7 R(5,7) 2.2286 -DE/DX = 0.0 ! ! R8 R(6,8) 2.2286 -DE/DX = 0.0 ! ! A1 A(7,2,8) 89.2546 -DE/DX = 0.0001 ! ! A2 A(7,3,8) 89.2546 -DE/DX = 0.0001 ! ! A3 A(1,7,2) 108.934 -DE/DX = 0.0 ! ! A4 A(1,7,3) 108.9492 -DE/DX = 0.0 ! ! A5 A(1,7,5) 122.7389 -DE/DX = 0.0 ! ! A6 A(2,7,3) 90.7454 -DE/DX = -0.0001 ! ! A7 A(2,7,5) 110.4081 -DE/DX = 0.0 ! ! A8 A(3,7,5) 110.381 -DE/DX = 0.0 ! ! A9 A(2,8,3) 90.7454 -DE/DX = -0.0001 ! ! A10 A(2,8,4) 108.9492 -DE/DX = 0.0 ! ! A11 A(2,8,6) 110.3808 -DE/DX = 0.0 ! ! A12 A(3,8,4) 108.9337 -DE/DX = 0.0 ! ! A13 A(3,8,6) 110.4081 -DE/DX = 0.0 ! ! A14 A(4,8,6) 122.7392 -DE/DX = 0.0 ! ! D1 D(8,2,7,1) 110.3526 -DE/DX = 0.0 ! ! D2 D(8,2,7,3) 0.0 -DE/DX = 0.0 ! ! D3 D(8,2,7,5) -112.1144 -DE/DX = 0.0 ! ! D4 D(7,2,8,3) 0.0 -DE/DX = 0.0 ! ! D5 D(7,2,8,4) 110.3383 -DE/DX = 0.0 ! ! D6 D(7,2,8,6) -112.1391 -DE/DX = 0.0 ! ! D7 D(8,3,7,1) -110.3385 -DE/DX = 0.0 ! ! D8 D(8,3,7,2) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,7,5) 112.1391 -DE/DX = 0.0 ! ! D10 D(7,3,8,2) 0.0 -DE/DX = 0.0 ! ! D11 D(7,3,8,4) -110.3526 -DE/DX = 0.0 ! ! D12 D(7,3,8,6) 112.1141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.409416 -0.062961 1.874239 2 17 0 0.143744 1.501797 -0.083814 3 17 0 0.176009 -1.764091 0.078101 4 17 0 2.729166 -0.199339 -1.879955 5 35 0 -2.573239 -0.253483 -1.914607 6 35 0 2.892989 -0.008804 1.908897 7 13 0 -1.453898 -0.146372 0.009508 8 13 0 1.773653 -0.115922 -0.015220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.577859 0.000000 3 Cl 3.578321 3.270058 0.000000 4 Cl 6.365343 3.578321 3.577854 0.000000 5 Br 3.797170 3.716828 3.716341 5.302795 0.000000 6 Br 5.302795 3.716336 3.716829 3.797175 6.675230 7 Al 2.096949 2.297309 2.297459 4.590304 2.228591 8 Al 4.590308 2.297459 2.297310 2.096950 4.745742 6 7 8 6 Br 0.000000 7 Al 4.745738 0.000000 8 Al 2.228590 3.227789 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): 0.6256689 0.2325270 0.1938374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.92854-482.92844-101.60401-101.60401-101.55029 Alpha occ. eigenvalues -- -101.55029 -61.89144 -61.89049 -56.40785 -56.40783 Alpha occ. eigenvalues -- -56.40607 -56.40599 -56.40598 -56.40596 -56.16934 Alpha occ. eigenvalues -- -56.16933 -9.52440 -9.52438 -9.46891 -9.46890 Alpha occ. eigenvalues -- -8.60043 -8.60014 -7.28313 -7.28311 -7.28240 Alpha occ. eigenvalues -- -7.28239 -7.27889 -7.27886 -7.22928 -7.22928 Alpha occ. eigenvalues -- -7.22466 -7.22465 -7.22446 -7.22445 -6.54929 Alpha occ. eigenvalues -- -6.54929 -6.54267 -6.54267 -6.54242 -6.54242 Alpha occ. eigenvalues -- -4.24705 -4.24705 -2.80159 -2.80159 -2.80081 Alpha occ. eigenvalues -- -2.80078 -2.79892 -2.79891 -2.66576 -2.66576 Alpha occ. eigenvalues -- -2.66380 -2.66380 -2.66361 -2.66360 -2.65832 Alpha occ. eigenvalues -- -2.65832 -2.65831 -2.65831 -0.90345 -0.88090 Alpha occ. eigenvalues -- -0.83148 -0.82961 -0.78316 -0.78215 -0.50475 Alpha occ. eigenvalues -- -0.50288 -0.45696 -0.42799 -0.42515 -0.40697 Alpha occ. eigenvalues -- -0.40370 -0.39510 -0.38834 -0.36982 -0.35118 Alpha occ. eigenvalues -- -0.34808 -0.34448 -0.34231 -0.32554 -0.31979 Alpha occ. eigenvalues -- -0.31973 -0.31764 Alpha virt. eigenvalues -- -0.05285 -0.03703 -0.02561 0.01779 0.02223 Alpha virt. eigenvalues -- 0.03210 0.03655 0.05697 0.08163 0.11840 Alpha virt. eigenvalues -- 0.12710 0.14902 0.15202 0.16796 0.17980 Alpha virt. eigenvalues -- 0.19319 0.26124 0.29495 0.29694 0.31338 Alpha virt. eigenvalues -- 0.31442 0.33153 0.33779 0.37015 0.37253 Alpha virt. eigenvalues -- 0.38293 0.39160 0.41092 0.42613 0.43974 Alpha virt. eigenvalues -- 0.44057 0.44172 0.44407 0.45645 0.46709 Alpha virt. eigenvalues -- 0.48425 0.50106 0.51968 0.52964 0.53438 Alpha virt. eigenvalues -- 0.54002 0.54808 0.54852 0.55701 0.57169 Alpha virt. eigenvalues -- 0.57742 0.58172 0.61016 0.61852 0.64345 Alpha virt. eigenvalues -- 0.64733 0.64990 0.65787 0.66291 0.67656 Alpha virt. eigenvalues -- 0.70562 0.71297 0.75550 0.80401 0.82443 Alpha virt. eigenvalues -- 0.85010 0.85303 0.85755 0.86495 0.86720 Alpha virt. eigenvalues -- 0.89134 0.91488 0.91717 0.95303 0.96073 Alpha virt. eigenvalues -- 0.96507 0.97382 1.00325 1.02795 1.09695 Alpha virt. eigenvalues -- 1.09724 1.10330 1.15218 1.25945 1.26500 Alpha virt. eigenvalues -- 1.67597 1.72998 2.04449 2.05001 4.20685 Alpha virt. eigenvalues -- 4.24357 4.26288 4.28560 8.73598 8.79120 Alpha virt. eigenvalues -- 75.73838 76.80254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.841317 -0.019367 -0.019345 -0.000004 -0.017491 -0.000013 2 Cl -0.019367 16.890899 -0.048666 -0.019345 -0.019439 -0.019459 3 Cl -0.019345 -0.048666 16.890899 -0.019368 -0.019459 -0.019439 4 Cl -0.000004 -0.019345 -0.019368 16.841317 -0.000013 -0.017490 5 Br -0.017491 -0.019439 -0.019459 -0.000013 34.733060 -0.000002 6 Br -0.000013 -0.019459 -0.019439 -0.017490 -0.000002 34.733059 7 Al 0.414124 0.197249 0.197158 -0.003725 0.465866 -0.003982 8 Al -0.003725 0.197158 0.197249 0.414124 -0.003982 0.465866 7 8 1 Cl 0.414124 -0.003725 2 Cl 0.197249 0.197158 3 Cl 0.197158 0.197249 4 Cl -0.003725 0.414124 5 Br 0.465866 -0.003982 6 Br -0.003982 0.465866 7 Al 11.273573 -0.033327 8 Al -0.033327 11.273572 Mulliken charges: 1 1 Cl -0.195496 2 Cl -0.159029 3 Cl -0.159029 4 Cl -0.195496 5 Br -0.138540 6 Br -0.138539 7 Al 0.493065 8 Al 0.493065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.195496 2 Cl -0.159029 3 Cl -0.159029 4 Cl -0.195496 5 Br -0.138540 6 Br -0.138539 7 Al 0.493065 8 Al 0.493065 Electronic spatial extent (au): = 4862.8510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1465 YY= -108.9293 ZZ= -117.4299 XY= 0.0778 XZ= 3.6076 YZ= -0.3889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9779 YY= 6.2392 ZZ= -2.2613 XY= 0.0778 XZ= 3.6076 YZ= -0.3889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.1457 YYY= 42.8572 ZZZ= 1.0063 XYY= -17.4355 XXY= 15.6506 XXZ= 1.4939 XZZ= -18.7948 YZZ= 15.4028 YYZ= 0.4132 XYZ= -0.5355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3245.9625 YYYY= -538.3888 ZZZZ= -1442.0038 XXXY= -14.4692 XXXZ= -159.1152 YYYX= -15.9309 YYYZ= -26.7588 ZZZX= -165.9189 ZZZY= -23.0228 XXYY= -608.3905 XXZZ= -775.6492 YYZZ= -341.3103 XXYZ= -8.9178 YYXZ= -67.2763 ZZXY= -3.3655 N-N= 1.673703833436D+03 E-N=-2.114354874021D+04 KE= 7.430279730074D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\Al2Br2Cl4\SCAN-USER-1\26-Ja n-2014\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\Al2Cl4Br2_5 _631Gdp\\0,1\Cl,-2.4094162282,-0.0629614186,1.8742394161\Cl,0.14374444 3,1.501796813,-0.0838143238\Cl,0.1760093524,-1.7640908934,0.0781013353 \Cl,2.729165559,-0.199338772,-1.8799545161\Br,-2.5732393166,-0.2534834 919,-1.9146074844\Br,2.8929885256,-0.0088042304,1.9088969436\Al,-1.453 8978631,-0.1463719,0.0095078812\Al,1.7736525279,-0.1159221066,-0.01522 02519\\Version=ES64L-G09RevD.01\HF=-7469.5375865\RMSD=1.713e-09\RMSF=3 .242e-05\Dipole=0.0000098,0.000001,0.0000028\Quadrupole=-2.9574789,4.6 387173,-1.6812384,0.0578423,2.6821794,-0.2891612\PG=C01 [X(Al2Br2Cl4)] \\@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 8 minutes 43.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:21:04 2014.