Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3320. 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: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_ AlCl2Br_opt_321G.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- AlCl2Br optimisation 3-21G -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -4.26367 2.26158 3.00535 Al -2.03619 0.96132 0.29572 Br -4.81098 1.06292 4.99928 Br -1.65817 -1.34254 -0.21562 Cl -5.2053 4.29293 3.07306 Cl -0.90739 2.24284 -1.15381 Cl -4.21898 1.47047 1.21516 Cl -2.41719 1.67505 2.3857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.39 estimate D2E/DX2 ! ! R2 R(1,5) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.9577 estimate D2E/DX2 ! ! R4 R(1,8) 2.0341 estimate D2E/DX2 ! ! R5 R(2,4) 2.39 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 2.4226 estimate D2E/DX2 ! ! R8 R(2,8) 2.2411 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(3,1,7) 124.4333 estimate D2E/DX2 ! ! A3 A(3,1,8) 108.5063 estimate D2E/DX2 ! ! A4 A(5,1,7) 113.8097 estimate D2E/DX2 ! ! A5 A(5,1,8) 130.7153 estimate D2E/DX2 ! ! A6 A(7,1,8) 65.4293 estimate D2E/DX2 ! ! A7 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,7) 115.2325 estimate D2E/DX2 ! ! A9 A(4,2,8) 122.2357 estimate D2E/DX2 ! ! A10 A(6,2,7) 125.4079 estimate D2E/DX2 ! ! A11 A(6,2,8) 120.4602 estimate D2E/DX2 ! ! A12 A(7,2,8) 54.9679 estimate D2E/DX2 ! ! A13 A(1,7,2) 116.907 estimate D2E/DX2 ! ! A14 A(1,8,2) 122.0224 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -102.6972 estimate D2E/DX2 ! ! D2 D(5,1,7,2) 119.208 estimate D2E/DX2 ! ! D3 D(8,1,7,2) -6.399 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 127.4529 estimate D2E/DX2 ! ! D5 D(5,1,8,2) -93.799 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 7.28 estimate D2E/DX2 ! ! D7 D(4,2,7,1) 119.3905 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -98.6928 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 6.4508 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -106.5161 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 107.5861 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -6.5305 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.263672 2.261583 3.005347 2 13 0 -2.036187 0.961317 0.295716 3 35 0 -4.810975 1.062916 4.999278 4 35 0 -1.658172 -1.342536 -0.215625 5 17 0 -5.205299 4.292925 3.073059 6 17 0 -0.907387 2.242837 -1.153807 7 17 0 -4.218977 1.470467 1.215164 8 17 0 -2.417192 1.675050 2.385696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.740920 0.000000 3 Br 2.390000 5.461984 0.000000 4 Br 5.491171 2.390000 6.551456 0.000000 5 Cl 2.240000 5.371827 3.781371 7.426707 0.000000 6 Cl 5.344489 2.240000 7.381779 3.781371 6.367205 7 Cl 1.957707 2.422641 3.851763 4.064217 3.520068 8 Cl 2.034078 2.241115 3.596625 4.055713 3.885779 6 7 8 6 Cl 0.000000 7 Cl 4.144298 0.000000 8 Cl 3.889727 2.158339 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.833405 0.459434 0.088742 2 13 0 -1.901641 0.463142 -0.120779 3 35 0 3.206522 -1.465942 -0.257057 4 35 0 -3.323720 -1.418077 0.267565 5 17 0 3.132647 2.247611 0.452050 6 17 0 -3.153980 2.268279 -0.557501 7 17 0 0.174338 0.463696 1.128020 8 17 0 0.140466 0.252599 -1.019704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6198876 0.1889535 0.1545819 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.8980931702 Hartrees. Warning! Cl atom 7 may be hypervalent but has no d functions. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.55D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.95356303 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.58499-479.55003-100.88292-100.86646-100.85921 Alpha occ. eigenvalues -- -100.82637 -62.13800 -62.10323 -55.83077 -55.79327 Alpha occ. eigenvalues -- -55.74147 -55.73844 -55.73839 -55.70647 -55.70378 Alpha occ. eigenvalues -- -55.70366 -9.46544 -9.45024 -9.42507 -9.39240 Alpha occ. eigenvalues -- -8.65483 -8.62034 -7.23475 -7.22627 -7.22508 Alpha occ. eigenvalues -- -7.21909 -7.21126 -7.20990 -7.19566 -7.18784 Alpha occ. eigenvalues -- -7.18746 -7.16244 -7.15535 -7.15488 -6.44664 Alpha occ. eigenvalues -- -6.43546 -6.43487 -6.41146 -6.40136 -6.40082 Alpha occ. eigenvalues -- -4.28716 -4.26076 -2.83703 -2.83610 -2.83485 Alpha occ. eigenvalues -- -2.81218 -2.80837 -2.80627 -2.53875 -2.53548 Alpha occ. eigenvalues -- -2.53516 -2.52634 -2.52634 -2.50376 -2.50077 Alpha occ. eigenvalues -- -2.50044 -2.49247 -2.49245 -1.04051 -0.87156 Alpha occ. eigenvalues -- -0.85234 -0.82131 -0.80493 -0.77341 -0.61570 Alpha occ. eigenvalues -- -0.51567 -0.49117 -0.48173 -0.45751 -0.41721 Alpha occ. eigenvalues -- -0.39963 -0.38814 -0.36847 -0.36533 -0.36265 Alpha occ. eigenvalues -- -0.33900 -0.33554 -0.33395 -0.33103 -0.30591 Alpha occ. eigenvalues -- -0.30145 -0.29075 Alpha virt. eigenvalues -- -0.15506 -0.09191 -0.05380 -0.02828 -0.00599 Alpha virt. eigenvalues -- 0.02603 0.04341 0.07114 0.12099 0.13726 Alpha virt. eigenvalues -- 0.14469 0.16009 0.18511 0.19570 0.19669 Alpha virt. eigenvalues -- 0.20307 0.50542 0.51005 0.53255 0.54465 Alpha virt. eigenvalues -- 0.55315 0.56778 0.57519 0.59395 0.59692 Alpha virt. eigenvalues -- 0.60373 0.61625 0.64672 0.65927 0.66884 Alpha virt. eigenvalues -- 0.69089 0.69515 0.70843 0.73907 0.76115 Alpha virt. eigenvalues -- 0.80492 0.81808 0.82922 0.90731 0.93830 Alpha virt. eigenvalues -- 24.27469 24.44203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.527564 -0.044370 0.353749 -0.003373 0.273882 -0.003188 2 Al -0.044370 11.353548 -0.003099 0.335888 -0.002745 0.262661 3 Br 0.353749 -0.003099 34.928776 0.000000 -0.024590 0.000000 4 Br -0.003373 0.335888 0.000000 34.876985 0.000000 -0.024751 5 Cl 0.273882 -0.002745 -0.024590 0.000000 17.144201 0.000001 6 Cl -0.003188 0.262661 0.000000 -0.024751 0.000001 17.105256 7 Cl 0.016724 0.029426 -0.013085 -0.007936 -0.028013 -0.004297 8 Cl -0.013147 0.028202 -0.027202 -0.008285 -0.007061 -0.010394 7 8 1 Al 0.016724 -0.013147 2 Al 0.029426 0.028202 3 Br -0.013085 -0.027202 4 Br -0.007936 -0.008285 5 Cl -0.028013 -0.007061 6 Cl -0.004297 -0.010394 7 Cl 18.307202 -0.867205 8 Cl -0.867205 18.340878 Mulliken charges: 1 1 Al 0.892158 2 Al 1.040488 3 Br -0.214550 4 Br -0.168529 5 Cl -0.355676 6 Cl -0.325288 7 Cl -0.432817 8 Cl -0.435787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.892158 2 Al 1.040488 3 Br -0.214550 4 Br -0.168529 5 Cl -0.355676 6 Cl -0.325288 7 Cl -0.432817 8 Cl -0.435787 Electronic spatial extent (au): = 5833.7280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6894 Y= -1.2048 Z= -0.3752 Tot= 2.9708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.9843 YY= -123.9456 ZZ= -116.9128 XY= -0.4921 XZ= -1.8704 YZ= -0.9250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3701 YY= -0.3313 ZZ= 6.7014 XY= -0.4921 XZ= -1.8704 YZ= -0.9250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.0693 YYY= -104.7824 ZZZ= -1.5122 XYY= -8.8700 XXY= -58.2912 XXZ= 0.6532 XZZ= -3.9273 YZZ= -28.5441 YYZ= -0.2953 XYZ= -8.7007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4801.3289 YYYY= -1486.7305 ZZZZ= -401.0163 XXXY= 1.1928 XXXZ= -73.9203 YYYX= -5.5196 YYYZ= -1.8938 ZZZX= -45.7991 ZZZY= -3.0601 XXYY= -1082.1136 XXZZ= -812.8271 YYZZ= -310.0082 XXYZ= -1.4337 YYXZ= -34.2739 ZZXY= -0.1126 N-N= 1.607898093170D+03 E-N=-2.099617635806D+04 KE= 7.444855307990D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.093047391 0.073412572 0.150128348 2 13 0.016444207 -0.017684679 -0.031524939 3 35 0.004227417 0.006717215 -0.016998349 4 35 -0.007306845 0.020112047 0.009776719 5 17 0.011979412 -0.012503411 -0.003277894 6 17 -0.013564450 -0.004525181 0.015628271 7 17 -0.259795752 -0.080545537 -0.281230722 8 17 0.341063403 0.015016974 0.157498566 ------------------------------------------------------------------- Cartesian Forces: Max 0.341063403 RMS 0.118013968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.232598697 RMS 0.100555137 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 --- 0.02353 0.06019 0.06216 0.08882 0.08882 Eigenvalues --- 0.10196 0.10285 0.11979 0.16031 0.17088 Eigenvalues --- 0.17088 0.17644 0.17946 0.20396 0.21060 Eigenvalues --- 0.24998 0.30309 0.38676 RFO step: Lambda=-4.75450070D-01 EMin= 2.35315914D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.07207329 RMS(Int)= 0.00300991 Iteration 2 RMS(Cart)= 0.00380891 RMS(Int)= 0.00051962 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00051960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.01852 0.00000 -0.01271 -0.01271 4.50373 R2 4.23299 -0.01647 0.00000 -0.00987 -0.00987 4.22311 R3 3.69953 0.20990 0.00000 0.09394 0.09375 3.79328 R4 3.84385 0.18030 0.00000 0.08931 0.08925 3.93310 R5 4.51645 -0.02264 0.00000 -0.01554 -0.01554 4.50091 R6 4.23299 -0.01954 0.00000 -0.01171 -0.01171 4.22128 R7 4.57813 0.07125 0.00000 0.04672 0.04677 4.62489 R8 4.23509 0.06162 0.00000 0.03581 0.03599 4.27108 A1 1.91063 0.02121 0.00000 0.00527 0.00379 1.91443 A2 2.17177 -0.01147 0.00000 -0.00593 -0.00650 2.16527 A3 1.89379 -0.06473 0.00000 -0.03293 -0.03325 1.86055 A4 1.98635 -0.08496 0.00000 -0.04305 -0.04293 1.94342 A5 2.28141 -0.03030 0.00000 -0.01640 -0.01688 2.26454 A6 1.14196 0.23003 0.00000 0.13026 0.12999 1.27194 A7 1.91063 0.02559 0.00000 0.00724 0.00591 1.91654 A8 2.01119 -0.05228 0.00000 -0.02504 -0.02558 1.98561 A9 2.13342 -0.02443 0.00000 -0.01162 -0.01205 2.12137 A10 2.18878 -0.04361 0.00000 -0.02115 -0.02156 2.16723 A11 2.10243 -0.06171 0.00000 -0.02937 -0.02976 2.07267 A12 0.95937 0.22547 0.00000 0.12157 0.12240 1.08177 A13 2.04041 -0.22398 0.00000 -0.12275 -0.12310 1.91731 A14 2.12969 -0.23260 0.00000 -0.12956 -0.12962 2.00007 D1 -1.79240 -0.06964 0.00000 -0.04349 -0.04282 -1.83523 D2 2.08057 0.03600 0.00000 0.02045 0.01992 2.10050 D3 -0.11168 -0.00051 0.00000 0.00017 0.00045 -0.11124 D4 2.22447 0.03351 0.00000 0.01790 0.01748 2.24195 D5 -1.63710 -0.07859 0.00000 -0.05159 -0.05063 -1.68773 D6 0.12706 -0.00335 0.00000 -0.00236 -0.00239 0.12467 D7 2.08376 0.04575 0.00000 0.02440 0.02392 2.10768 D8 -1.72251 -0.06578 0.00000 -0.03986 -0.03934 -1.76186 D9 0.11259 -0.00181 0.00000 -0.00140 -0.00170 0.11089 D10 -1.85906 -0.05754 0.00000 -0.03330 -0.03293 -1.89199 D11 1.87773 0.05485 0.00000 0.03156 0.03110 1.90883 D12 -0.11398 0.00435 0.00000 0.00332 0.00335 -0.11063 Item Value Threshold Converged? Maximum Force 0.232599 0.000450 NO RMS Force 0.100555 0.000300 NO Maximum Displacement 0.216485 0.001800 NO RMS Displacement 0.074175 0.001200 NO Predicted change in Energy=-1.720817D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.238901 2.243055 2.976719 2 13 0 -2.061627 0.973971 0.330047 3 35 0 -4.788646 1.060820 4.971737 4 35 0 -1.686191 -1.319463 -0.191563 5 17 0 -5.168128 4.274901 3.025284 6 17 0 -0.948005 2.269745 -1.108945 7 17 0 -4.323728 1.444454 1.137052 8 17 0 -2.302633 1.677076 2.464497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.654581 0.000000 3 Br 2.383274 5.384186 0.000000 4 Br 5.407945 2.381778 6.476931 0.000000 5 Cl 2.234776 5.273594 3.776639 7.332728 0.000000 6 Cl 5.246271 2.233804 7.292922 3.777423 6.238745 7 Cl 2.007319 2.447389 3.881769 4.044880 3.505690 8 Cl 2.081306 2.260159 3.584170 4.051408 3.908227 6 7 8 6 Cl 0.000000 7 Cl 4.137767 0.000000 8 Cl 3.867268 2.429207 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.790299 0.453966 0.088299 2 13 0 -1.858004 0.455900 -0.125823 3 35 0 3.173203 -1.457545 -0.248893 4 35 0 -3.282584 -1.410972 0.271956 5 17 0 3.066773 2.252893 0.447046 6 17 0 -3.088893 2.266873 -0.567604 7 17 0 0.159830 0.469583 1.259050 8 17 0 0.139261 0.220641 -1.157281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6065056 0.1928463 0.1584141 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1603.1303656554 Hartrees. Warning! Cl atom 7 may be hypervalent but has no d functions. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001973 0.000687 -0.000308 Ang= 0.24 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.08747224 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.071577248 0.055844710 0.118484677 2 13 0.011033760 -0.016413560 -0.027896224 3 35 0.003239037 0.005764779 -0.015356189 4 35 -0.006476979 0.018177405 0.009156685 5 17 0.011209790 -0.010699250 -0.002828385 6 17 -0.012434243 -0.003865883 0.014255451 7 17 -0.122146695 -0.054016304 -0.169634158 8 17 0.187152578 0.005208104 0.073818143 ------------------------------------------------------------------- Cartesian Forces: Max 0.187152578 RMS 0.068289278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139566495 RMS 0.052378951 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= -1.34D-01 DEPred=-1.72D-01 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4619D-01 Trust test= 7.78D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12249989 RMS(Int)= 0.02199599 Iteration 2 RMS(Cart)= 0.04091308 RMS(Int)= 0.00304102 Iteration 3 RMS(Cart)= 0.00053327 RMS(Int)= 0.00298396 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00298396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50373 -0.01646 -0.02542 0.00000 -0.02542 4.47831 R2 4.22311 -0.01445 -0.01974 0.00000 -0.01974 4.20337 R3 3.79328 0.13957 0.18751 0.00000 0.18641 3.97970 R4 3.93310 0.11441 0.17850 0.00000 0.17781 4.11091 R5 4.50091 -0.02053 -0.03107 0.00000 -0.03107 4.46984 R6 4.22128 -0.01762 -0.02342 0.00000 -0.02342 4.19786 R7 4.62489 0.03213 0.09353 0.00000 0.09410 4.71900 R8 4.27108 0.03878 0.07198 0.00000 0.07301 4.34409 A1 1.91443 0.01315 0.00759 0.00000 -0.00104 1.91338 A2 2.16527 -0.00852 -0.01299 0.00000 -0.01603 2.14924 A3 1.86055 -0.02747 -0.06649 0.00000 -0.06881 1.79173 A4 1.94342 -0.03816 -0.08586 0.00000 -0.08565 1.85778 A5 2.26454 -0.02186 -0.03375 0.00000 -0.03611 2.22843 A6 1.27194 0.10126 0.25997 0.00000 0.25787 1.52981 A7 1.91654 0.01909 0.01182 0.00000 0.00382 1.92036 A8 1.98561 -0.02880 -0.05116 0.00000 -0.05459 1.93102 A9 2.12137 -0.01569 -0.02409 0.00000 -0.02675 2.09462 A10 2.16723 -0.02753 -0.04311 0.00000 -0.04544 2.12178 A11 2.07267 -0.03510 -0.05952 0.00000 -0.06199 2.01068 A12 1.08177 0.11287 0.24481 0.00000 0.24909 1.33086 A13 1.91731 -0.10471 -0.24620 0.00000 -0.24758 1.66973 A14 2.00007 -0.10944 -0.25924 0.00000 -0.25917 1.74090 D1 -1.83523 -0.03128 -0.08565 0.00000 -0.08194 -1.91717 D2 2.10050 0.00737 0.03985 0.00000 0.03739 2.13789 D3 -0.11124 0.00129 0.00089 0.00000 0.00225 -0.10898 D4 2.24195 0.00902 0.03496 0.00000 0.03271 2.27467 D5 -1.68773 -0.03493 -0.10127 0.00000 -0.09584 -1.78357 D6 0.12467 -0.00325 -0.00479 0.00000 -0.00508 0.11958 D7 2.10768 0.01795 0.04784 0.00000 0.04507 2.15275 D8 -1.76186 -0.02921 -0.07869 0.00000 -0.07565 -1.83750 D9 0.11089 -0.00227 -0.00339 0.00000 -0.00482 0.10608 D10 -1.89199 -0.02591 -0.06587 0.00000 -0.06393 -1.95592 D11 1.90883 0.02139 0.06221 0.00000 0.05955 1.96838 D12 -0.11063 0.00277 0.00670 0.00000 0.00695 -0.10368 Item Value Threshold Converged? Maximum Force 0.139566 0.000450 NO RMS Force 0.052379 0.000300 NO Maximum Displacement 0.427444 0.001800 NO RMS Displacement 0.158033 0.001200 NO Predicted change in Energy=-5.714020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.172820 2.195303 2.896430 2 13 0 -2.129197 1.009241 0.421192 3 35 0 -4.723695 1.051440 4.897472 4 35 0 -1.759493 -1.261891 -0.126608 5 17 0 -5.087825 4.222594 2.918493 6 17 0 -1.036850 2.322064 -0.999354 7 17 0 -4.531540 1.400214 0.979600 8 17 0 -2.076440 1.685595 2.617603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.421979 0.000000 3 Br 2.369822 5.174001 0.000000 4 Br 5.187977 2.365335 6.275299 0.000000 5 Cl 2.224327 5.031464 3.755685 7.101410 0.000000 6 Cl 5.002751 2.221413 7.069644 3.758808 5.947431 7 Cl 2.105964 2.497185 3.938057 3.999343 3.469091 8 Cl 2.175398 2.298795 3.550763 4.039657 3.949094 6 7 8 6 Cl 0.000000 7 Cl 4.120549 0.000000 8 Cl 3.816834 2.965133 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.673919 0.442345 0.087499 2 13 0 -1.740610 0.439885 -0.138184 3 35 0 3.079190 -1.439333 -0.229602 4 35 0 -3.174651 -1.392526 0.286791 5 17 0 2.917482 2.253569 0.434847 6 17 0 -2.938745 2.251889 -0.602718 7 17 0 0.128379 0.497291 1.516965 8 17 0 0.140422 0.152903 -1.428076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5790607 0.2034244 0.1688940 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1603.6723519495 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005849 0.001601 -0.000514 Ang= 0.70 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.18572201 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.046542083 0.032560564 0.077380291 2 13 0.007472483 -0.016272699 -0.025646067 3 35 0.001261271 0.003171603 -0.012721453 4 35 -0.005321562 0.014164221 0.008482450 5 17 0.010628996 -0.006940496 -0.002353548 6 17 -0.010805530 -0.001941926 0.011758680 7 17 -0.017452401 -0.025872026 -0.066854622 8 17 0.060758826 0.001130758 0.009954268 ------------------------------------------------------------------- Cartesian Forces: Max 0.077380291 RMS 0.029103106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064693443 RMS 0.016865864 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.206 exceeds DXMaxT= 0.505 scaled by 0.837 Quartic linear search produced a step of 1.67323. Iteration 1 RMS(Cart)= 0.14705811 RMS(Int)= 0.07887704 Iteration 2 RMS(Cart)= 0.15050271 RMS(Int)= 0.01142882 Iteration 3 RMS(Cart)= 0.00891810 RMS(Int)= 0.00837978 Iteration 4 RMS(Cart)= 0.00004392 RMS(Int)= 0.00837975 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00837975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47831 -0.01256 -0.04254 0.00000 -0.04254 4.43578 R2 4.20337 -0.01072 -0.03304 0.00000 -0.03304 4.17033 R3 3.97970 0.06469 0.31191 0.00000 0.30825 4.28795 R4 4.11091 0.04976 0.29751 0.00000 0.29421 4.40512 R5 4.46984 -0.01640 -0.05199 0.00000 -0.05199 4.41784 R6 4.19786 -0.01398 -0.03918 0.00000 -0.03918 4.15868 R7 4.71900 0.00008 0.15745 0.00000 0.16048 4.87948 R8 4.34409 0.01514 0.12216 0.00000 0.12562 4.46971 A1 1.91338 0.00795 -0.00175 0.00000 -0.02496 1.88842 A2 2.14924 -0.00497 -0.02682 0.00000 -0.03459 2.11466 A3 1.79173 0.00392 -0.11514 0.00000 -0.12461 1.66712 A4 1.85778 -0.00024 -0.14331 0.00000 -0.14610 1.71168 A5 2.22843 -0.01408 -0.06042 0.00000 -0.06542 2.16301 A6 1.52981 0.00363 0.43147 0.00000 0.42271 1.95252 A7 1.92036 0.01453 0.00639 0.00000 -0.01682 1.90354 A8 1.93102 -0.00755 -0.09134 0.00000 -0.10316 1.82786 A9 2.09462 -0.00678 -0.04475 0.00000 -0.05388 2.04074 A10 2.12178 -0.01321 -0.07604 0.00000 -0.08306 2.03872 A11 2.01068 -0.01160 -0.10372 0.00000 -0.11236 1.89832 A12 1.33086 0.02276 0.41678 0.00000 0.42618 1.75704 A13 1.66973 -0.01172 -0.41426 0.00000 -0.41478 1.25495 A14 1.74090 -0.01412 -0.43366 0.00000 -0.43174 1.30917 D1 -1.91717 -0.00378 -0.13711 0.00000 -0.12842 -2.04559 D2 2.13789 -0.01095 0.06257 0.00000 0.05724 2.19513 D3 -0.10898 0.00275 0.00377 0.00000 0.00657 -0.10241 D4 2.27467 -0.00744 0.05474 0.00000 0.04837 2.32304 D5 -1.78357 -0.00305 -0.16036 0.00000 -0.14665 -1.93022 D6 0.11958 -0.00359 -0.00850 0.00000 -0.00954 0.11004 D7 2.15275 -0.00221 0.07541 0.00000 0.06723 2.21998 D8 -1.83750 -0.00186 -0.12657 0.00000 -0.11826 -1.95576 D9 0.10608 -0.00234 -0.00806 0.00000 -0.01078 0.09529 D10 -1.95592 -0.00195 -0.10697 0.00000 -0.10229 -2.05821 D11 1.96838 -0.00321 0.09964 0.00000 0.09203 2.06041 D12 -0.10368 0.00198 0.01164 0.00000 0.01241 -0.09127 Item Value Threshold Converged? Maximum Force 0.064693 0.000450 NO RMS Force 0.016866 0.000300 NO Maximum Displacement 0.675323 0.001800 NO RMS Displacement 0.295641 0.001200 NO Predicted change in Energy=-1.403336D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.014592 2.084359 2.696401 2 13 0 -2.290702 1.097213 0.639718 3 35 0 -4.554432 1.019293 4.717313 4 35 0 -1.934086 -1.132078 0.032682 5 17 0 -4.938945 4.088270 2.705056 6 17 0 -1.207177 2.405364 -0.759463 7 17 0 -4.858852 1.352568 0.721445 8 17 0 -1.719074 1.709569 2.851677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.859405 0.000000 3 Br 2.347313 4.664474 0.000000 4 Br 4.665766 2.337821 5.782765 0.000000 5 Cl 2.206845 4.497247 3.689939 6.589597 0.000000 6 Cl 4.464036 2.200680 6.566611 3.697214 5.362942 7 Cl 2.269085 2.582107 4.021281 3.898989 3.380117 8 Cl 2.331090 2.365269 3.463573 4.008481 4.005906 6 7 8 6 Cl 0.000000 7 Cl 4.078749 0.000000 8 Cl 3.713017 3.810977 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.392208 0.422219 0.082299 2 13 0 -1.456031 0.405604 -0.169603 3 35 0 2.842232 -1.406094 -0.171824 4 35 0 -2.917608 -1.346647 0.339134 5 17 0 2.614450 2.233337 0.392363 6 17 0 -2.629655 2.181136 -0.729145 7 17 0 0.060763 0.619777 1.909037 8 17 0 0.158433 0.000117 -1.849956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348039 0.2313899 0.1972354 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1632.4261405129 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.020678 0.004229 -0.000837 Ang= 2.42 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.17462998 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.039155275 0.019550093 0.053384087 2 13 0.017620737 -0.020743420 -0.034697126 3 35 -0.002503230 -0.002821009 -0.008566351 4 35 -0.004161380 0.006481334 0.008318694 5 17 0.010815933 0.000533270 -0.002008632 6 17 -0.008793666 0.002838188 0.007530074 7 17 0.024680279 -0.008143591 -0.006819638 8 17 0.001496602 0.002305136 -0.017141107 ------------------------------------------------------------------- Cartesian Forces: Max 0.053384087 RMS 0.018498544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044128972 RMS 0.016239559 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 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61960. Iteration 1 RMS(Cart)= 0.15493722 RMS(Int)= 0.01983249 Iteration 2 RMS(Cart)= 0.03506887 RMS(Int)= 0.00128821 Iteration 3 RMS(Cart)= 0.00050260 RMS(Int)= 0.00121151 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00121151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43578 -0.00552 0.02636 0.00000 0.02636 4.46213 R2 4.17033 -0.00405 0.02047 0.00000 0.02047 4.19080 R3 4.28795 0.01614 -0.19099 0.00000 -0.19056 4.09739 R4 4.40512 0.01470 -0.18230 0.00000 -0.18191 4.22321 R5 4.41784 -0.00897 0.03222 0.00000 0.03222 4.45006 R6 4.15868 -0.00743 0.02428 0.00000 0.02428 4.18296 R7 4.87948 -0.00872 -0.09943 0.00000 -0.09979 4.77969 R8 4.46971 0.00347 -0.07783 0.00000 -0.07822 4.39149 A1 1.88842 0.00831 0.01547 0.00000 0.01873 1.90715 A2 2.11466 -0.00497 0.02143 0.00000 0.02253 2.13719 A3 1.66712 0.02567 0.07721 0.00000 0.07868 1.74580 A4 1.71168 0.02363 0.09052 0.00000 0.09107 1.80275 A5 2.16301 -0.01085 0.04053 0.00000 0.04144 2.20445 A6 1.95252 -0.04413 -0.26191 0.00000 -0.26056 1.69196 A7 1.90354 0.01528 0.01042 0.00000 0.01390 1.91744 A8 1.82786 0.00713 0.06392 0.00000 0.06580 1.89366 A9 2.04074 -0.00002 0.03338 0.00000 0.03475 2.07549 A10 2.03872 -0.00440 0.05146 0.00000 0.05261 2.09133 A11 1.89832 0.00475 0.06962 0.00000 0.07106 1.96938 A12 1.75704 -0.02606 -0.26406 0.00000 -0.26549 1.49155 A13 1.25495 0.03577 0.25700 0.00000 0.25702 1.51197 A14 1.30917 0.03501 0.26750 0.00000 0.26731 1.57647 D1 -2.04559 0.00887 0.07957 0.00000 0.07862 -1.96697 D2 2.19513 -0.01702 -0.03546 0.00000 -0.03458 2.16055 D3 -0.10241 0.00453 -0.00407 0.00000 -0.00446 -0.10688 D4 2.32304 -0.01450 -0.02997 0.00000 -0.02900 2.29403 D5 -1.93022 0.01188 0.09087 0.00000 0.08923 -1.84100 D6 0.11004 -0.00490 0.00591 0.00000 0.00612 0.11616 D7 2.21998 -0.01112 -0.04166 0.00000 -0.04057 2.17940 D8 -1.95576 0.01097 0.07327 0.00000 0.07223 -1.88353 D9 0.09529 -0.00275 0.00668 0.00000 0.00704 0.10233 D10 -2.05821 0.01026 0.06338 0.00000 0.06285 -1.99536 D11 2.06041 -0.01436 -0.05702 0.00000 -0.05597 2.00444 D12 -0.09127 0.00238 -0.00769 0.00000 -0.00784 -0.09910 Item Value Threshold Converged? Maximum Force 0.044129 0.000450 NO RMS Force 0.016240 0.000300 NO Maximum Displacement 0.411062 0.001800 NO RMS Displacement 0.188320 0.001200 NO Predicted change in Energy=-4.804062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.119430 2.157696 2.829839 2 13 0 -2.183582 1.038458 0.494541 3 35 0 -4.667880 1.041673 4.837135 4 35 0 -1.818452 -1.217544 -0.073386 5 17 0 -5.033428 4.178225 2.842485 6 17 0 -1.098372 2.354275 -0.916361 7 17 0 -4.660119 1.378243 0.880121 8 17 0 -1.936599 1.693534 2.710455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.233236 0.000000 3 Br 2.361259 5.002986 0.000000 4 Br 5.011532 2.354869 6.110362 0.000000 5 Cl 2.217677 4.846916 3.734998 6.924789 0.000000 6 Cl 4.816581 2.213527 6.896886 3.739921 5.739372 7 Cl 2.168247 2.529301 3.971310 3.965142 3.439497 8 Cl 2.234826 2.323875 3.522441 4.029653 3.972590 6 7 8 6 Cl 0.000000 7 Cl 4.106827 0.000000 8 Cl 3.780608 3.296528 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.579375 0.434710 0.086429 2 13 0 -1.645333 0.428337 -0.148162 3 35 0 3.000413 -1.427109 -0.213280 4 35 0 -3.087997 -1.377662 0.301831 5 17 0 2.810373 2.248219 0.423953 6 17 0 -2.829750 2.232848 -0.638668 7 17 0 0.105773 0.529966 1.674106 8 17 0 0.144363 0.103519 -1.594494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5616763 0.2123707 0.1778544 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1610.4525734044 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005726 0.001279 -0.000286 Ang= 0.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.014971 -0.002953 0.000547 Ang= -1.75 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.19689503 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.039545071 0.024332402 0.062731125 2 13 0.009139043 -0.017274332 -0.027047230 3 35 -0.000089181 0.001064923 -0.011124135 4 35 -0.004820736 0.011379182 0.008344370 5 17 0.010593051 -0.004234949 -0.002200513 6 17 -0.010009874 -0.000293973 0.010196280 7 17 0.006819545 -0.016431554 -0.035644685 8 17 0.027913222 0.001458300 -0.005255213 ------------------------------------------------------------------- Cartesian Forces: Max 0.062731125 RMS 0.020703228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039580475 RMS 0.012288627 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02344 0.08882 0.08903 0.10242 0.11598 Eigenvalues --- 0.12703 0.13141 0.14619 0.15602 0.16434 Eigenvalues --- 0.16958 0.17085 0.17100 0.17314 0.17586 Eigenvalues --- 0.18222 0.29748 0.37380 RFO step: Lambda=-2.10552177D-02 EMin= 2.34416067D-02 Quartic linear search produced a step of -0.01447. Iteration 1 RMS(Cart)= 0.07167474 RMS(Int)= 0.00262048 Iteration 2 RMS(Cart)= 0.00290347 RMS(Int)= 0.00110773 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00110773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46213 -0.00994 0.00023 -0.09163 -0.09140 4.37074 R2 4.19080 -0.00824 0.00018 -0.04392 -0.04374 4.14706 R3 4.09739 0.03958 -0.00170 0.10505 0.10388 4.20128 R4 4.22321 0.03032 -0.00163 0.09944 0.09836 4.32157 R5 4.45006 -0.01366 0.00029 -0.12579 -0.12550 4.32456 R6 4.18296 -0.01158 0.00022 -0.06148 -0.06126 4.12169 R7 4.77969 -0.00678 -0.00088 -0.04771 -0.04905 4.73063 R8 4.39149 0.00811 -0.00069 0.04328 0.04205 4.43354 A1 1.90715 0.00757 0.00009 0.05425 0.05538 1.96253 A2 2.13719 -0.00451 0.00017 -0.02860 -0.02789 2.10929 A3 1.74580 0.01341 0.00066 0.05529 0.05480 1.80060 A4 1.80275 0.01053 0.00080 0.02945 0.02679 1.82954 A5 2.20445 -0.01240 0.00035 -0.07188 -0.07123 2.13321 A6 1.69196 -0.02002 -0.00235 -0.06561 -0.06788 1.62408 A7 1.91744 0.01423 0.00004 0.07804 0.07832 1.99577 A8 1.89366 -0.00094 0.00054 -0.00310 -0.00220 1.89146 A9 2.07549 -0.00381 0.00028 -0.02126 -0.02075 2.05475 A10 2.09133 -0.00919 0.00044 -0.05297 -0.05264 2.03870 A11 1.96938 -0.00435 0.00060 -0.02237 -0.02227 1.94712 A12 1.49155 -0.00100 -0.00233 -0.00650 -0.01086 1.48069 A13 1.51197 0.01170 0.00228 0.04896 0.05188 1.56385 A14 1.57647 0.00995 0.00238 0.02846 0.03142 1.60790 D1 -1.96697 0.00243 0.00072 0.01325 0.01224 -1.95474 D2 2.16055 -0.01450 -0.00033 -0.06845 -0.06930 2.09125 D3 -0.10688 0.00344 -0.00003 0.02612 0.02509 -0.08179 D4 2.29403 -0.01115 -0.00028 -0.06511 -0.06556 2.22848 D5 -1.84100 0.00434 0.00083 0.01719 0.01434 -1.82666 D6 0.11616 -0.00404 0.00005 -0.03037 -0.02883 0.08734 D7 2.17940 -0.00695 -0.00039 -0.04772 -0.04814 2.13126 D8 -1.88353 0.00470 0.00067 0.01597 0.01604 -1.86749 D9 0.10233 -0.00249 0.00005 -0.02272 -0.02240 0.07993 D10 -1.99536 0.00411 0.00057 0.03084 0.03158 -1.96378 D11 2.00444 -0.00911 -0.00052 -0.04294 -0.04326 1.96118 D12 -0.09910 0.00209 -0.00007 0.02149 0.02135 -0.07775 Item Value Threshold Converged? Maximum Force 0.039580 0.000450 NO RMS Force 0.012289 0.000300 NO Maximum Displacement 0.181699 0.001800 NO RMS Displacement 0.070413 0.001200 NO Predicted change in Energy=-1.156540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.147390 2.160571 2.881044 2 13 0 -2.161290 1.010062 0.459502 3 35 0 -4.745367 1.001041 4.790858 4 35 0 -1.805652 -1.203825 0.002048 5 17 0 -4.942791 4.205764 2.859038 6 17 0 -1.194523 2.382616 -0.932865 7 17 0 -4.608488 1.349141 0.863204 8 17 0 -1.912359 1.719189 2.681999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.336485 0.000000 3 Br 2.312894 5.043628 0.000000 4 Br 5.009142 2.288457 6.036229 0.000000 5 Cl 2.194530 4.868987 3.747153 6.875150 0.000000 6 Cl 4.828522 2.181107 6.875918 3.756341 5.634884 7 Cl 2.223219 2.503343 3.945425 3.887816 3.500772 8 Cl 2.286876 2.346129 3.604020 3.967056 3.924018 6 7 8 6 Cl 0.000000 7 Cl 3.993631 0.000000 8 Cl 3.744684 3.273234 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.628294 0.423782 0.075657 2 13 0 -1.702007 0.417029 -0.127264 3 35 0 2.991925 -1.427713 -0.173254 4 35 0 -3.030172 -1.410192 0.239172 5 17 0 2.772409 2.275493 0.355173 6 17 0 -2.798284 2.266818 -0.492891 7 17 0 0.059688 0.481141 1.650106 8 17 0 0.101299 0.176319 -1.608638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5601335 0.2169069 0.1792067 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1617.3848733386 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008961 -0.000069 -0.002453 Ang= -1.06 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21344196 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.023853804 0.016152209 0.036503105 2 13 0.000159224 -0.003772866 -0.011593625 3 35 -0.001323420 -0.002662177 -0.003112452 4 35 -0.001197662 -0.002653584 0.003618283 5 17 0.007221963 -0.001090109 -0.001895700 6 17 -0.005160604 0.002527757 0.004508446 7 17 0.006696935 -0.010583389 -0.023617405 8 17 0.017457367 0.002082159 -0.004410652 ------------------------------------------------------------------- Cartesian Forces: Max 0.036503105 RMS 0.012084105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025557501 RMS 0.007802301 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 3 5 6 DE= -1.65D-02 DEPred=-1.16D-02 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 8.4853D-01 9.6098D-01 Trust test= 1.43D+00 RLast= 3.20D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02302 0.07044 0.08951 0.10717 0.11032 Eigenvalues --- 0.12072 0.12555 0.12840 0.15239 0.15742 Eigenvalues --- 0.16808 0.16944 0.17096 0.17538 0.18263 Eigenvalues --- 0.19434 0.26473 0.35356 RFO step: Lambda=-8.47310630D-03 EMin= 2.30151364D-02 Quartic linear search produced a step of 1.25733. Iteration 1 RMS(Cart)= 0.15161801 RMS(Int)= 0.01056325 Iteration 2 RMS(Cart)= 0.00932787 RMS(Int)= 0.00450700 Iteration 3 RMS(Cart)= 0.00001982 RMS(Int)= 0.00450699 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00450699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37074 -0.00089 -0.11492 0.07497 -0.03994 4.33079 R2 4.14706 -0.00362 -0.05500 -0.00606 -0.06105 4.08601 R3 4.20128 0.02556 0.13062 0.08026 0.21251 4.41379 R4 4.32157 0.01862 0.12367 0.06752 0.19296 4.51453 R5 4.32456 0.00166 -0.15779 0.16998 0.01219 4.33675 R6 4.12169 -0.00357 -0.07703 0.01090 -0.06613 4.05556 R7 4.73063 -0.00655 -0.06168 -0.05534 -0.11867 4.61196 R8 4.43354 0.00413 0.05288 0.02032 0.07152 4.50506 A1 1.96253 0.00713 0.06963 0.05351 0.12689 2.08942 A2 2.10929 -0.00394 -0.03507 -0.03337 -0.06616 2.04314 A3 1.80060 0.00827 0.06890 0.02892 0.09260 1.89321 A4 1.82954 0.00553 0.03369 0.00929 0.02879 1.85833 A5 2.13321 -0.01026 -0.08957 -0.07328 -0.16061 1.97260 A6 1.62408 -0.01161 -0.08535 -0.00858 -0.09280 1.53128 A7 1.99577 0.01041 0.09848 0.05706 0.15675 2.15252 A8 1.89146 0.00014 -0.00277 0.00638 0.00529 1.89675 A9 2.05475 -0.00318 -0.02609 -0.02688 -0.05213 2.00262 A10 2.03870 -0.00752 -0.06618 -0.05597 -0.12243 1.91627 A11 1.94712 -0.00373 -0.02800 -0.02767 -0.05712 1.89000 A12 1.48069 -0.00004 -0.01365 0.03185 0.01115 1.49184 A13 1.56385 0.00658 0.06523 -0.00174 0.06458 1.62843 A14 1.60790 0.00543 0.03951 -0.01861 0.02244 1.63033 D1 -1.95474 0.00089 0.01539 -0.00283 0.00539 -1.94935 D2 2.09125 -0.01140 -0.08713 -0.06072 -0.14881 1.94244 D3 -0.08179 0.00231 0.03155 0.01799 0.04578 -0.03600 D4 2.22848 -0.00864 -0.08243 -0.05221 -0.13509 2.09339 D5 -1.82666 0.00152 0.01802 -0.00543 -0.00314 -1.82980 D6 0.08734 -0.00264 -0.03624 -0.02071 -0.05048 0.03686 D7 2.13126 -0.00530 -0.06053 -0.03440 -0.09480 2.03647 D8 -1.86749 0.00306 0.02017 0.00382 0.02178 -1.84571 D9 0.07993 -0.00193 -0.02817 -0.01689 -0.04377 0.03616 D10 -1.96378 0.00183 0.03970 -0.00563 0.03483 -1.92895 D11 1.96118 -0.00678 -0.05440 -0.03430 -0.08772 1.87346 D12 -0.07775 0.00172 0.02685 0.01621 0.04239 -0.03536 Item Value Threshold Converged? Maximum Force 0.025558 0.000450 NO RMS Force 0.007802 0.000300 NO Maximum Displacement 0.429073 0.001800 NO RMS Displacement 0.149737 0.001200 NO Predicted change in Energy=-1.266073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.191427 2.171758 2.955732 2 13 0 -2.144636 0.981628 0.413574 3 35 0 -4.905240 0.892753 4.718334 4 35 0 -1.746371 -1.262444 0.145008 5 17 0 -4.723518 4.265569 2.866053 6 17 0 -1.421579 2.478342 -0.943934 7 17 0 -4.530049 1.309856 0.811475 8 17 0 -1.855041 1.787097 2.638588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.473951 0.000000 3 Br 2.291757 5.114665 0.000000 4 Br 5.066775 2.294907 5.961429 0.000000 5 Cl 2.162223 4.842475 3.852254 6.842983 0.000000 6 Cl 4.793062 2.146111 6.834564 3.909573 5.349110 7 Cl 2.335675 2.440545 3.946934 3.848346 3.604853 8 Cl 2.388984 2.383974 3.798541 3.940742 3.797727 6 7 8 6 Cl 0.000000 7 Cl 3.756250 0.000000 8 Cl 3.674258 3.274411 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.709856 0.417060 0.054560 2 13 0 -1.761332 0.436055 -0.082645 3 35 0 2.977974 -1.487161 -0.079472 4 35 0 -2.980444 -1.498733 0.109609 5 17 0 2.681008 2.344175 0.189849 6 17 0 -2.653037 2.384029 -0.209348 7 17 0 -0.018359 0.434507 1.625658 8 17 0 0.034837 0.332335 -1.646727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5299995 0.2243361 0.1790314 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.2415520279 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014486 0.001055 -0.000340 Ang= -1.66 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22711759 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001753141 0.000649006 0.006645983 2 13 -0.005628175 -0.005706314 0.004118954 3 35 -0.000900216 -0.002086027 -0.000556586 4 35 0.000678500 0.001032162 0.001079261 5 17 0.001710509 0.003522233 -0.000524302 6 17 0.001451339 0.004821553 -0.003866533 7 17 0.003078511 -0.002897624 -0.004920196 8 17 0.001362673 0.000665011 -0.001976582 ------------------------------------------------------------------- Cartesian Forces: Max 0.006645983 RMS 0.003170362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006297985 RMS 0.002328663 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.37D-02 DEPred=-1.27D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 1.4270D+00 1.6246D+00 Trust test= 1.08D+00 RLast= 5.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02237 0.05838 0.08913 0.10845 0.11992 Eigenvalues --- 0.12145 0.12590 0.12824 0.14876 0.15538 Eigenvalues --- 0.16618 0.17097 0.17212 0.18109 0.18643 Eigenvalues --- 0.19287 0.27150 0.35199 RFO step: Lambda=-1.11612966D-03 EMin= 2.23694934D-02 Quartic linear search produced a step of 0.26499. Iteration 1 RMS(Cart)= 0.06296592 RMS(Int)= 0.00186017 Iteration 2 RMS(Cart)= 0.00155460 RMS(Int)= 0.00109998 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00109998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33079 0.00102 -0.01058 0.01076 0.00017 4.33097 R2 4.08601 0.00301 -0.01618 0.02382 0.00764 4.09365 R3 4.41379 0.00510 0.05631 0.01010 0.06675 4.48054 R4 4.51453 0.00121 0.05113 -0.00112 0.05040 4.56493 R5 4.33675 -0.00102 0.00323 -0.02510 -0.02187 4.31487 R6 4.05556 0.00630 -0.01752 0.04703 0.02951 4.08507 R7 4.61196 -0.00334 -0.03145 -0.02693 -0.05876 4.55320 R8 4.50506 -0.00076 0.01895 -0.00746 0.01114 4.51620 A1 2.08942 0.00316 0.03362 0.01615 0.05063 2.14005 A2 2.04314 -0.00288 -0.01753 -0.01950 -0.03625 2.00689 A3 1.89321 0.00181 0.02454 0.00858 0.03165 1.92486 A4 1.85833 0.00168 0.00763 0.01054 0.01475 1.87308 A5 1.97260 -0.00393 -0.04256 -0.02230 -0.06407 1.90853 A6 1.53128 -0.00162 -0.02459 -0.00088 -0.02512 1.50616 A7 2.15252 0.00105 0.04154 -0.00159 0.04020 2.19272 A8 1.89675 0.00170 0.00140 0.01651 0.01850 1.91525 A9 2.00262 -0.00189 -0.01381 -0.01539 -0.02906 1.97356 A10 1.91627 -0.00140 -0.03244 -0.00567 -0.03813 1.87814 A11 1.89000 -0.00020 -0.01514 0.00208 -0.01321 1.87678 A12 1.49184 0.00058 0.00295 0.00801 0.00946 1.50130 A13 1.62843 0.00040 0.01711 -0.00237 0.01479 1.64322 A14 1.63033 0.00067 0.00595 -0.00448 0.00174 1.63207 D1 -1.94935 -0.00051 0.00143 -0.00264 -0.00313 -1.95248 D2 1.94244 -0.00419 -0.03943 -0.01883 -0.05859 1.88385 D3 -0.03600 0.00028 0.01213 0.00388 0.01526 -0.02074 D4 2.09339 -0.00371 -0.03580 -0.02403 -0.06014 2.03325 D5 -1.82980 -0.00109 -0.00083 -0.01327 -0.01794 -1.84774 D6 0.03686 -0.00031 -0.01338 -0.00413 -0.01596 0.02090 D7 2.03647 -0.00197 -0.02512 -0.01635 -0.04139 1.99507 D8 -1.84571 -0.00022 0.00577 -0.00872 -0.00327 -1.84898 D9 0.03616 -0.00027 -0.01160 -0.00387 -0.01519 0.02097 D10 -1.92895 -0.00177 0.00923 -0.01711 -0.00751 -1.93646 D11 1.87346 -0.00106 -0.02325 0.00038 -0.02269 1.85077 D12 -0.03536 0.00023 0.01123 0.00370 0.01479 -0.02057 Item Value Threshold Converged? Maximum Force 0.006298 0.000450 NO RMS Force 0.002329 0.000300 NO Maximum Displacement 0.189021 0.001800 NO RMS Displacement 0.063117 0.001200 NO Predicted change in Energy=-1.075056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.203902 2.173833 2.976558 2 13 0 -2.156786 0.969569 0.404990 3 35 0 -4.967995 0.838230 4.675057 4 35 0 -1.707342 -1.261444 0.220083 5 17 0 -4.623492 4.296961 2.881787 6 17 0 -1.503701 2.504094 -0.970429 7 17 0 -4.511876 1.295431 0.795919 8 17 0 -1.842766 1.807886 2.620864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.500557 0.000000 3 Br 2.291849 5.114060 0.000000 4 Br 5.062816 2.283333 5.906546 0.000000 5 Cl 2.166266 4.826044 3.911179 6.817952 0.000000 6 Cl 4.793628 2.161727 6.829930 3.954499 5.271342 7 Cl 2.370997 2.409452 3.932530 3.838569 3.656841 8 Cl 2.415656 2.389871 3.863547 3.899087 3.741125 6 7 8 6 Cl 0.000000 7 Cl 3.691879 0.000000 8 Cl 3.673834 3.273711 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.730446 0.423055 0.040118 2 13 0 -1.769014 0.427617 -0.047375 3 35 0 2.965306 -1.506207 -0.035011 4 35 0 -2.940570 -1.529788 0.050760 5 17 0 2.638269 2.389356 0.087298 6 17 0 -2.630070 2.410010 -0.089380 7 17 0 -0.033722 0.421905 1.624207 8 17 0 0.004088 0.378792 -1.649001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185886 0.2281433 0.1796495 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1610.5881826361 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003632 -0.000424 -0.001901 Ang= -0.47 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22842271 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002598260 -0.000106404 0.000780906 2 13 -0.003230433 0.001774196 0.003152377 3 35 -0.000454894 -0.000677370 -0.000726959 4 35 0.001448516 -0.001748816 -0.000354725 5 17 0.000536480 0.001038223 0.000013630 6 17 0.000886664 0.000604868 -0.001505891 7 17 0.000013370 -0.001007410 -0.000689848 8 17 -0.001797963 0.000122714 -0.000669491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230433 RMS 0.001404490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002162189 RMS 0.001082840 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= -1.31D-03 DEPred=-1.08D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.4000D+00 5.7838D-01 Trust test= 1.21D+00 RLast= 1.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02205 0.04692 0.09127 0.11048 0.12016 Eigenvalues --- 0.12362 0.12592 0.13007 0.14610 0.15301 Eigenvalues --- 0.16531 0.17084 0.17329 0.17699 0.18667 Eigenvalues --- 0.19415 0.27386 0.35006 RFO step: Lambda=-2.60833897D-04 EMin= 2.20515103D-02 Quartic linear search produced a step of 0.17529. Iteration 1 RMS(Cart)= 0.02312133 RMS(Int)= 0.00022859 Iteration 2 RMS(Cart)= 0.00026219 RMS(Int)= 0.00006910 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33097 0.00001 0.00003 -0.00475 -0.00472 4.32625 R2 4.09365 0.00091 0.00134 0.00390 0.00524 4.09889 R3 4.48054 0.00075 0.01170 0.00295 0.01466 4.49520 R4 4.56493 -0.00216 0.00884 -0.00667 0.00218 4.56710 R5 4.31487 0.00202 -0.00383 0.02098 0.01715 4.33202 R6 4.08507 0.00166 0.00517 0.00670 0.01187 4.09694 R7 4.55320 -0.00068 -0.01030 -0.00435 -0.01467 4.53854 R8 4.51620 -0.00105 0.00195 -0.00625 -0.00430 4.51190 A1 2.14005 0.00102 0.00888 0.00447 0.01342 2.15347 A2 2.00689 -0.00203 -0.00635 -0.01354 -0.01980 1.98708 A3 1.92486 0.00059 0.00555 0.00489 0.01036 1.93522 A4 1.87308 0.00072 0.00259 0.00563 0.00807 1.88115 A5 1.90853 -0.00108 -0.01123 -0.00588 -0.01701 1.89152 A6 1.50616 0.00056 -0.00440 0.00401 -0.00039 1.50578 A7 2.19272 -0.00157 0.00705 -0.01105 -0.00407 2.18866 A8 1.91525 0.00149 0.00324 0.01198 0.01531 1.93056 A9 1.97356 -0.00079 -0.00509 -0.00656 -0.01174 1.96182 A10 1.87814 0.00055 -0.00668 0.00370 -0.00301 1.87512 A11 1.87678 0.00059 -0.00232 0.00327 0.00095 1.87773 A12 1.50130 0.00061 0.00166 0.00538 0.00700 1.50829 A13 1.64322 -0.00098 0.00259 -0.00609 -0.00351 1.63971 A14 1.63207 -0.00020 0.00030 -0.00333 -0.00302 1.62905 D1 -1.95248 -0.00084 -0.00055 -0.00668 -0.00735 -1.95982 D2 1.88385 -0.00106 -0.01027 -0.00551 -0.01583 1.86802 D3 -0.02074 -0.00013 0.00267 -0.00081 0.00184 -0.01890 D4 2.03325 -0.00177 -0.01054 -0.01166 -0.02224 2.01101 D5 -1.84774 -0.00078 -0.00314 -0.00630 -0.00964 -1.85739 D6 0.02090 0.00014 -0.00280 0.00083 -0.00190 0.01900 D7 1.99507 -0.00037 -0.00726 -0.00331 -0.01052 1.98455 D8 -1.84898 -0.00070 -0.00057 -0.00439 -0.00492 -1.85390 D9 0.02097 0.00013 -0.00266 0.00081 -0.00184 0.01913 D10 -1.93646 -0.00197 -0.00132 -0.01568 -0.01687 -1.95332 D11 1.85077 0.00064 -0.00398 0.00479 0.00079 1.85156 D12 -0.02057 -0.00014 0.00259 -0.00084 0.00175 -0.01882 Item Value Threshold Converged? Maximum Force 0.002162 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.065483 0.001800 NO RMS Displacement 0.023221 0.001200 NO Predicted change in Energy=-1.592602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.203219 2.176725 2.981291 2 13 0 -2.171069 0.970030 0.406862 3 35 0 -4.988223 0.821292 4.650934 4 35 0 -1.679189 -1.262930 0.242322 5 17 0 -4.588840 4.309456 2.894831 6 17 0 -1.526376 2.503813 -0.983152 7 17 0 -4.519058 1.292188 0.795810 8 17 0 -1.841886 1.813985 2.615931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.494771 0.000000 3 Br 2.289353 5.096138 0.000000 4 Br 5.069901 2.292407 5.893177 0.000000 5 Cl 2.169037 4.815327 3.925645 6.823002 0.000000 6 Cl 4.794713 2.168008 6.823355 3.964024 5.260968 7 Cl 2.378757 2.401690 3.912012 3.860029 3.676230 8 Cl 2.416808 2.387594 3.876353 3.889459 3.721682 6 7 8 6 Cl 0.000000 7 Cl 3.686310 0.000000 8 Cl 3.678153 3.279079 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.737195 0.422602 0.029525 2 13 0 -1.757107 0.431213 -0.027096 3 35 0 2.951763 -1.517400 -0.018978 4 35 0 -2.941218 -1.530946 0.027169 5 17 0 2.638914 2.395281 0.042210 6 17 0 -2.621256 2.419464 -0.046165 7 17 0 -0.020720 0.417071 1.632083 8 17 0 -0.003422 0.391272 -1.646849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5155401 0.2289789 0.1797936 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1609.9222259807 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001045 -0.000561 0.000995 Ang= -0.18 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22864033 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002942217 0.000737751 -0.000379947 2 13 -0.001226374 0.000597606 0.001418515 3 35 -0.000514477 -0.000648896 -0.000069045 4 35 0.000569767 0.000551377 -0.000342346 5 17 0.000266718 -0.000102582 0.000061118 6 17 0.000356204 -0.000651342 -0.000411114 7 17 -0.000082583 -0.000573243 -0.000032462 8 17 -0.002311471 0.000089329 -0.000244718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942217 RMS 0.000940030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379250 RMS 0.000716362 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -2.18D-04 DEPred=-1.59D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 2.4000D+00 1.8413D-01 Trust test= 1.37D+00 RLast= 6.14D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02204 0.03915 0.09360 0.10120 0.11878 Eigenvalues --- 0.12097 0.12398 0.12738 0.13707 0.14625 Eigenvalues --- 0.16786 0.17064 0.17244 0.18069 0.18692 Eigenvalues --- 0.20987 0.26739 0.34742 RFO step: Lambda=-1.30510165D-04 EMin= 2.20446505D-02 Quartic linear search produced a step of 0.60083. Iteration 1 RMS(Cart)= 0.02253434 RMS(Int)= 0.00022422 Iteration 2 RMS(Cart)= 0.00024325 RMS(Int)= 0.00004272 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32625 0.00051 -0.00283 0.00935 0.00652 4.33277 R2 4.09889 -0.00015 0.00315 -0.00122 0.00192 4.10081 R3 4.49520 0.00014 0.00881 -0.00147 0.00733 4.50253 R4 4.56710 -0.00238 0.00131 -0.01207 -0.01077 4.55633 R5 4.33202 -0.00039 0.01030 -0.01276 -0.00246 4.32956 R6 4.09694 -0.00009 0.00713 -0.00051 0.00662 4.10356 R7 4.53854 -0.00032 -0.00881 -0.00472 -0.01353 4.52501 R8 4.51190 -0.00064 -0.00258 -0.00569 -0.00827 4.50363 A1 2.15347 0.00042 0.00806 0.00203 0.01012 2.16359 A2 1.98708 -0.00129 -0.01190 -0.01011 -0.02195 1.96513 A3 1.93522 0.00041 0.00623 0.00452 0.01075 1.94597 A4 1.88115 0.00037 0.00485 0.00404 0.00891 1.89006 A5 1.89152 -0.00029 -0.01022 -0.00149 -0.01167 1.87985 A6 1.50578 0.00038 -0.00023 0.00077 0.00052 1.50630 A7 2.18866 -0.00154 -0.00244 -0.01221 -0.01477 2.17389 A8 1.93056 0.00087 0.00920 0.00806 0.01730 1.94786 A9 1.96182 -0.00018 -0.00705 -0.00201 -0.00920 1.95262 A10 1.87512 0.00064 -0.00181 0.00472 0.00284 1.87796 A11 1.87773 0.00075 0.00057 0.00619 0.00672 1.88445 A12 1.50829 0.00011 0.00420 0.00010 0.00432 1.51262 A13 1.63971 -0.00058 -0.00211 -0.00183 -0.00394 1.63577 A14 1.62905 0.00009 -0.00182 0.00089 -0.00093 1.62812 D1 -1.95982 -0.00065 -0.00441 -0.00600 -0.01042 -1.97025 D2 1.86802 -0.00034 -0.00951 -0.00290 -0.01242 1.85560 D3 -0.01890 -0.00016 0.00111 -0.00172 -0.00063 -0.01953 D4 2.01101 -0.00104 -0.01336 -0.00838 -0.02178 1.98923 D5 -1.85739 -0.00034 -0.00579 -0.00272 -0.00851 -1.86590 D6 0.01900 0.00017 -0.00114 0.00174 0.00061 0.01961 D7 1.98455 0.00008 -0.00632 0.00032 -0.00595 1.97860 D8 -1.85390 -0.00068 -0.00296 -0.00496 -0.00788 -1.86178 D9 0.01913 0.00016 -0.00111 0.00172 0.00062 0.01975 D10 -1.95332 -0.00114 -0.01013 -0.01034 -0.02036 -1.97368 D11 1.85156 0.00057 0.00048 0.00344 0.00391 1.85547 D12 -0.01882 -0.00017 0.00105 -0.00174 -0.00069 -0.01951 Item Value Threshold Converged? Maximum Force 0.002379 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.059288 0.001800 NO RMS Displacement 0.022568 0.001200 NO Predicted change in Energy=-9.821085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.199158 2.181232 2.985593 2 13 0 -2.185760 0.970915 0.410141 3 35 0 -5.010706 0.804807 4.629916 4 35 0 -1.650242 -1.251547 0.258334 5 17 0 -4.557466 4.320119 2.908674 6 17 0 -1.542730 2.491889 -1.000042 7 17 0 -4.526705 1.289053 0.800716 8 17 0 -1.845093 1.818093 2.611497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.485914 0.000000 3 Br 2.292804 5.080789 0.000000 4 Br 5.071379 2.291104 5.884899 0.000000 5 Cl 2.170055 4.804667 3.940243 6.820536 0.000000 6 Cl 4.799834 2.171512 6.824187 3.950744 5.263945 7 Cl 2.382637 2.394532 3.889926 3.875934 3.692126 8 Cl 2.411107 2.383220 3.888684 3.872729 3.702082 6 7 8 6 Cl 0.000000 7 Cl 3.686957 0.000000 8 Cl 3.686277 3.278697 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.740514 0.428067 0.015653 2 13 0 -1.745324 0.427656 -0.007381 3 35 0 2.946586 -1.521801 -0.003271 4 35 0 -2.938304 -1.528312 0.004598 5 17 0 2.633160 2.405956 -0.000998 6 17 0 -2.630783 2.410436 -0.003910 7 17 0 -0.005043 0.409015 1.637265 8 17 0 -0.010706 0.399860 -1.641414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5153057 0.2294128 0.1799955 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1610.4814532277 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000977 -0.000635 -0.000280 Ang= -0.14 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22876205 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002074023 0.000327447 0.000146671 2 13 0.000084301 0.001070023 -0.000201804 3 35 0.000002596 0.000256990 -0.000443390 4 35 0.000173611 -0.000010985 -0.000355479 5 17 -0.000034857 -0.000633015 0.000084735 6 17 -0.000101322 -0.001014724 0.000366870 7 17 -0.000261696 -0.000249950 -0.000034148 8 17 -0.001936655 0.000254214 0.000436545 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074023 RMS 0.000700117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001870479 RMS 0.000468838 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.22D-04 DEPred=-9.82D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 2.4000D+00 1.7651D-01 Trust test= 1.24D+00 RLast= 5.88D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.02208 0.03791 0.07399 0.09897 0.11942 Eigenvalues --- 0.12313 0.12450 0.12819 0.13675 0.14630 Eigenvalues --- 0.16857 0.17074 0.17276 0.18150 0.18786 Eigenvalues --- 0.21161 0.26124 0.34755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.00495890D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28059 -0.28059 Iteration 1 RMS(Cart)= 0.00766419 RMS(Int)= 0.00003110 Iteration 2 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33277 -0.00047 0.00183 -0.00608 -0.00425 4.32853 R2 4.10081 -0.00062 0.00054 -0.00231 -0.00177 4.09904 R3 4.50253 0.00014 0.00206 -0.00381 -0.00176 4.50077 R4 4.55633 -0.00187 -0.00302 -0.01056 -0.01358 4.54275 R5 4.32956 0.00007 -0.00069 0.00359 0.00290 4.33246 R6 4.10356 -0.00098 0.00186 -0.00404 -0.00218 4.10138 R7 4.52501 0.00005 -0.00380 0.00175 -0.00204 4.52297 R8 4.50363 0.00016 -0.00232 -0.00069 -0.00301 4.50062 A1 2.16359 -0.00013 0.00284 -0.00294 -0.00011 2.16348 A2 1.96513 -0.00041 -0.00616 -0.00214 -0.00830 1.95683 A3 1.94597 0.00017 0.00302 0.00032 0.00335 1.94932 A4 1.89006 0.00004 0.00250 0.00069 0.00319 1.89326 A5 1.87985 0.00026 -0.00328 0.00419 0.00091 1.88076 A6 1.50630 0.00021 0.00015 0.00173 0.00188 1.50817 A7 2.17389 -0.00086 -0.00414 -0.00789 -0.01206 2.16183 A8 1.94786 0.00016 0.00485 0.00122 0.00608 1.95394 A9 1.95262 0.00033 -0.00258 0.00282 0.00022 1.95284 A10 1.87796 0.00035 0.00080 0.00378 0.00456 1.88253 A11 1.88445 0.00049 0.00188 0.00402 0.00589 1.89033 A12 1.51262 -0.00020 0.00121 -0.00148 -0.00027 1.51234 A13 1.63577 -0.00023 -0.00111 -0.00125 -0.00236 1.63341 A14 1.62812 0.00022 -0.00026 0.00092 0.00066 1.62878 D1 -1.97025 -0.00033 -0.00292 -0.00291 -0.00583 -1.97608 D2 1.85560 0.00024 -0.00348 0.00297 -0.00052 1.85509 D3 -0.01953 -0.00010 -0.00018 -0.00204 -0.00222 -0.02175 D4 1.98923 -0.00024 -0.00611 0.00047 -0.00565 1.98359 D5 -1.86590 -0.00001 -0.00239 0.00064 -0.00175 -1.86764 D6 0.01961 0.00010 0.00017 0.00206 0.00224 0.02185 D7 1.97860 0.00038 -0.00167 0.00459 0.00293 1.98152 D8 -1.86178 -0.00037 -0.00221 -0.00188 -0.00410 -1.86588 D9 0.01975 0.00009 0.00017 0.00202 0.00219 0.02194 D10 -1.97368 -0.00022 -0.00571 -0.00302 -0.00872 -1.98240 D11 1.85547 0.00023 0.00110 0.00164 0.00274 1.85821 D12 -0.01951 -0.00010 -0.00019 -0.00203 -0.00223 -0.02174 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.020479 0.001800 NO RMS Displacement 0.007668 0.001200 NO Predicted change in Energy=-3.033453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.195457 2.183682 2.987361 2 13 0 -2.190477 0.972629 0.412876 3 35 0 -5.016294 0.804199 4.621345 4 35 0 -1.639405 -1.247253 0.255955 5 17 0 -4.552460 4.321991 2.914772 6 17 0 -1.544422 2.482333 -1.006228 7 17 0 -4.530253 1.288098 0.805993 8 17 0 -1.849092 1.818881 2.612754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480598 0.000000 3 Br 2.290557 5.071964 0.000000 4 Br 5.075953 2.292636 5.887993 0.000000 5 Cl 2.169121 4.801736 3.937307 6.824344 0.000000 6 Cl 4.802700 2.170357 6.821994 3.938520 5.273223 7 Cl 2.381706 2.393452 3.876507 3.884270 3.694854 8 Cl 2.403921 2.381627 3.885252 3.872938 3.696616 6 7 8 6 Cl 0.000000 7 Cl 3.691277 0.000000 8 Cl 3.691886 3.276392 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.742103 0.427810 0.009073 2 13 0 -1.738474 0.428337 -0.002903 3 35 0 2.943304 -1.522498 0.000971 4 35 0 -2.944689 -1.521336 -0.001038 5 17 0 2.638446 2.402972 -0.010709 6 17 0 -2.634746 2.404960 0.007480 7 17 0 0.004245 0.403894 1.637508 8 17 0 -0.007867 0.400191 -1.638859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5170584 0.2291654 0.1800218 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.1760459951 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000328 -0.000176 0.000542 Ang= -0.08 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22880116 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001434829 0.000461718 0.000150275 2 13 0.000326399 0.000096599 -0.000631350 3 35 -0.000141737 -0.000056703 0.000158246 4 35 -0.000124170 0.000262553 -0.000130308 5 17 -0.000067862 -0.000367538 0.000018034 6 17 -0.000141788 -0.000493080 0.000313471 7 17 -0.000124623 -0.000227487 -0.000434736 8 17 -0.001161047 0.000323939 0.000556368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434829 RMS 0.000477796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112648 RMS 0.000285427 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.91D-05 DEPred=-3.03D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 2.4000D+00 8.3314D-02 Trust test= 1.29D+00 RLast= 2.78D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.02194 0.03865 0.05761 0.10427 0.12016 Eigenvalues --- 0.12287 0.12563 0.12923 0.13765 0.14686 Eigenvalues --- 0.16632 0.17087 0.17493 0.18074 0.18608 Eigenvalues --- 0.19382 0.25316 0.34395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.96733540D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46872 -0.53098 0.06226 Iteration 1 RMS(Cart)= 0.00336927 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32853 0.00020 -0.00240 0.00551 0.00311 4.33164 R2 4.09904 -0.00035 -0.00095 -0.00093 -0.00188 4.09716 R3 4.50077 0.00050 -0.00128 0.00049 -0.00079 4.49999 R4 4.54275 -0.00111 -0.00569 -0.00438 -0.01008 4.53268 R5 4.33246 -0.00028 0.00151 -0.00271 -0.00120 4.33126 R6 4.10138 -0.00059 -0.00144 -0.00187 -0.00330 4.09808 R7 4.52297 -0.00001 -0.00011 0.00013 0.00002 4.52299 R8 4.50062 0.00046 -0.00090 0.00235 0.00145 4.50207 A1 2.16348 -0.00016 -0.00068 -0.00131 -0.00200 2.16147 A2 1.95683 -0.00001 -0.00252 0.00027 -0.00226 1.95457 A3 1.94932 0.00011 0.00090 0.00038 0.00128 1.95060 A4 1.89326 -0.00010 0.00094 -0.00069 0.00025 1.89350 A5 1.88076 0.00019 0.00115 0.00150 0.00265 1.88342 A6 1.50817 0.00004 0.00085 0.00052 0.00136 1.50953 A7 2.16183 -0.00021 -0.00473 -0.00126 -0.00599 2.15585 A8 1.95394 -0.00011 0.00177 -0.00095 0.00082 1.95476 A9 1.95284 0.00028 0.00067 0.00172 0.00240 1.95524 A10 1.88253 0.00008 0.00196 0.00073 0.00269 1.88522 A11 1.89033 0.00015 0.00234 0.00078 0.00312 1.89345 A12 1.51234 -0.00018 -0.00040 -0.00082 -0.00121 1.51113 A13 1.63341 -0.00007 -0.00086 -0.00018 -0.00104 1.63238 A14 1.62878 0.00020 0.00037 0.00045 0.00082 1.62960 D1 -1.97608 -0.00015 -0.00208 -0.00116 -0.00323 -1.97931 D2 1.85509 0.00020 0.00053 0.00123 0.00176 1.85685 D3 -0.02175 -0.00002 -0.00100 -0.00050 -0.00150 -0.02325 D4 1.98359 0.00004 -0.00129 0.00103 -0.00026 1.98333 D5 -1.86764 0.00009 -0.00029 0.00099 0.00070 -1.86694 D6 0.02185 0.00002 0.00101 0.00049 0.00150 0.02335 D7 1.98152 0.00023 0.00174 0.00191 0.00365 1.98517 D8 -1.86588 -0.00010 -0.00143 -0.00011 -0.00155 -1.86742 D9 0.02194 0.00001 0.00099 0.00047 0.00146 0.02340 D10 -1.98240 0.00014 -0.00282 0.00069 -0.00213 -1.98453 D11 1.85821 0.00002 0.00104 0.00004 0.00108 1.85929 D12 -0.02174 -0.00002 -0.00100 -0.00049 -0.00150 -0.02323 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.009940 0.001800 NO RMS Displacement 0.003369 0.001200 NO Predicted change in Energy=-1.000200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.192577 2.184886 2.987972 2 13 0 -2.190774 0.973546 0.413839 3 35 0 -5.018317 0.805287 4.621700 4 35 0 -1.637574 -1.244703 0.250695 5 17 0 -4.553840 4.321472 2.915459 6 17 0 -1.542729 2.477157 -1.008151 7 17 0 -4.530542 1.287433 0.808317 8 17 0 -1.851508 1.819483 2.614996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.478609 0.000000 3 Br 2.292205 5.072416 0.000000 4 Br 5.077678 2.292003 5.893859 0.000000 5 Cl 2.168126 4.801124 3.935804 6.825531 0.000000 6 Cl 4.803761 2.168609 6.824227 3.930131 5.278541 7 Cl 2.381290 2.393461 3.874568 3.884832 3.694047 8 Cl 2.398589 2.382394 3.883829 3.876200 3.694972 6 7 8 6 Cl 0.000000 7 Cl 3.693512 0.000000 8 Cl 3.695277 3.274811 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.741426 0.428999 0.006157 2 13 0 -1.737169 0.427626 -0.003620 3 35 0 2.945924 -1.521223 0.001489 4 35 0 -2.947933 -1.518478 -0.001213 5 17 0 2.638940 2.402576 -0.009019 6 17 0 -2.639572 2.399526 0.008497 7 17 0 0.005896 0.401164 1.636404 8 17 0 -0.004382 0.399875 -1.638391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182378 0.2288189 0.1799270 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.3068929148 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000147 0.000051 -0.000082 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22881401 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000693509 -0.000020522 0.000677477 2 13 0.000107337 -0.000246745 -0.000529079 3 35 0.000044758 0.000176090 -0.000097216 4 35 -0.000117398 0.000061864 0.000022318 5 17 -0.000063598 -0.000036035 -0.000013411 6 17 -0.000046808 0.000018138 0.000101518 7 17 -0.000027304 -0.000228052 -0.000603189 8 17 -0.000590495 0.000275262 0.000441581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693509 RMS 0.000316730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645905 RMS 0.000189219 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.28D-05 DEPred=-1.00D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 2.4000D+00 4.8039D-02 Trust test= 1.28D+00 RLast= 1.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.02177 0.03693 0.05651 0.10997 0.11969 Eigenvalues --- 0.12212 0.12513 0.13005 0.13605 0.14514 Eigenvalues --- 0.15481 0.17098 0.17249 0.18100 0.18308 Eigenvalues --- 0.19443 0.24956 0.33413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.78447784D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23793 -0.12657 -0.18989 0.07854 Iteration 1 RMS(Cart)= 0.00163671 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33164 -0.00019 -0.00024 -0.00119 -0.00143 4.33021 R2 4.09716 -0.00002 -0.00080 0.00013 -0.00067 4.09649 R3 4.49999 0.00065 -0.00096 0.00262 0.00167 4.50165 R4 4.53268 -0.00059 -0.00306 -0.00242 -0.00549 4.52719 R5 4.33126 -0.00009 0.00023 -0.00087 -0.00064 4.33062 R6 4.09808 -0.00007 -0.00155 0.00023 -0.00132 4.09676 R7 4.52299 -0.00007 0.00084 -0.00154 -0.00070 4.52229 R8 4.50207 0.00044 0.00066 0.00241 0.00306 4.50514 A1 2.16147 -0.00010 -0.00128 0.00023 -0.00106 2.16041 A2 1.95457 0.00010 0.00026 -0.00061 -0.00035 1.95422 A3 1.95060 0.00007 -0.00017 0.00110 0.00093 1.95153 A4 1.89350 -0.00010 -0.00029 -0.00031 -0.00060 1.89290 A5 1.88342 0.00009 0.00165 -0.00036 0.00129 1.88471 A6 1.50953 -0.00003 0.00049 -0.00020 0.00030 1.50983 A7 2.15585 0.00016 -0.00161 0.00066 -0.00094 2.15491 A8 1.95476 -0.00012 -0.00049 -0.00007 -0.00056 1.95420 A9 1.95524 0.00010 0.00132 0.00006 0.00139 1.95663 A10 1.88522 -0.00003 0.00093 -0.00016 0.00077 1.88599 A11 1.89345 -0.00009 0.00087 -0.00051 0.00036 1.89381 A12 1.51113 -0.00010 -0.00066 -0.00034 -0.00100 1.51013 A13 1.63238 -0.00002 -0.00020 0.00014 -0.00006 1.63231 A14 1.62960 0.00015 0.00034 0.00040 0.00074 1.63034 D1 -1.97931 -0.00005 -0.00060 -0.00107 -0.00167 -1.98098 D2 1.85685 0.00010 0.00134 -0.00047 0.00086 1.85771 D3 -0.02325 0.00002 -0.00056 -0.00002 -0.00057 -0.02382 D4 1.98333 0.00008 0.00102 -0.00063 0.00039 1.98372 D5 -1.86694 0.00009 0.00064 0.00040 0.00104 -1.86590 D6 0.02335 -0.00002 0.00056 0.00000 0.00056 0.02391 D7 1.98517 0.00003 0.00166 -0.00009 0.00157 1.98674 D8 -1.86742 0.00011 -0.00021 0.00065 0.00044 -1.86698 D9 0.02340 -0.00002 0.00054 -0.00001 0.00053 0.02394 D10 -1.98453 0.00018 0.00012 0.00019 0.00031 -1.98422 D11 1.85929 -0.00005 0.00026 -0.00033 -0.00007 1.85922 D12 -0.02323 0.00002 -0.00055 -0.00002 -0.00057 -0.02380 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.005413 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-3.541089D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.191056 2.184991 2.988866 2 13 0 -2.190372 0.973484 0.413581 3 35 0 -5.018561 0.807126 4.622101 4 35 0 -1.638084 -1.244450 0.247831 5 17 0 -4.555183 4.320684 2.914981 6 17 0 -1.542039 2.476419 -1.007929 7 17 0 -4.529762 1.286389 0.808836 8 17 0 -1.852804 1.819917 2.616563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.478876 0.000000 3 Br 2.291448 5.073260 0.000000 4 Br 5.078583 2.291664 5.896679 0.000000 5 Cl 2.167772 4.801363 3.933710 6.825970 0.000000 6 Cl 4.803810 2.167911 6.824220 3.928233 5.279164 7 Cl 2.382171 2.393090 3.874224 3.883513 3.693703 8 Cl 2.395686 2.384016 3.882002 3.879090 3.694015 6 7 8 6 Cl 0.000000 7 Cl 3.693683 0.000000 8 Cl 3.696555 3.273933 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.741351 0.428390 0.004831 2 13 0 -1.737513 0.427552 -0.004406 3 35 0 2.946915 -1.520285 0.001340 4 35 0 -2.949763 -1.517226 -0.000835 5 17 0 2.639369 2.401377 -0.006212 6 17 0 -2.639776 2.398748 0.007672 7 17 0 0.005078 0.399236 1.635551 8 17 0 -0.001741 0.399795 -1.638375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5187852 0.2286789 0.1798933 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.4242395044 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000095 0.000049 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22881931 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000486306 0.000001994 0.000528147 2 13 -0.000051734 -0.000287478 -0.000352153 3 35 -0.000019684 0.000029114 0.000057014 4 35 -0.000067017 -0.000015801 0.000077438 5 17 -0.000058449 0.000097255 -0.000029035 6 17 0.000020987 0.000187619 0.000008476 7 17 -0.000017582 -0.000198713 -0.000580249 8 17 -0.000292827 0.000186010 0.000290363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580249 RMS 0.000238971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606145 RMS 0.000152687 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -5.30D-06 DEPred=-3.54D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-03 DXNew= 2.4000D+00 2.4334D-02 Trust test= 1.50D+00 RLast= 8.11D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.02132 0.03667 0.04762 0.08915 0.11682 Eigenvalues --- 0.12092 0.12414 0.13203 0.13263 0.14268 Eigenvalues --- 0.15187 0.17046 0.17117 0.18125 0.18695 Eigenvalues --- 0.19955 0.25541 0.30447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.36140162D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.87219 -1.94998 -0.28029 0.47510 -0.11702 Iteration 1 RMS(Cart)= 0.00256236 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33021 0.00003 -0.00064 0.00076 0.00012 4.33033 R2 4.09649 0.00011 -0.00025 0.00031 0.00006 4.09656 R3 4.50165 0.00061 0.00467 0.00193 0.00659 4.50825 R4 4.52719 -0.00032 -0.00589 -0.00185 -0.00774 4.51945 R5 4.33062 -0.00001 -0.00243 0.00186 -0.00057 4.33005 R6 4.09676 0.00013 -0.00065 0.00017 -0.00049 4.09627 R7 4.52229 -0.00007 -0.00216 -0.00034 -0.00250 4.51978 R8 4.50514 0.00030 0.00573 0.00128 0.00701 4.51215 A1 2.16041 -0.00006 -0.00060 -0.00035 -0.00095 2.15946 A2 1.95422 0.00011 -0.00008 -0.00011 -0.00019 1.95404 A3 1.95153 0.00004 0.00170 0.00041 0.00212 1.95365 A4 1.89290 -0.00009 -0.00124 -0.00072 -0.00196 1.89094 A5 1.88471 0.00004 0.00052 0.00062 0.00114 1.88585 A6 1.50983 -0.00003 -0.00016 0.00043 0.00026 1.51010 A7 2.15491 0.00023 0.00130 0.00046 0.00175 2.15666 A8 1.95420 -0.00007 -0.00126 0.00026 -0.00100 1.95320 A9 1.95663 -0.00003 0.00126 -0.00061 0.00064 1.95727 A10 1.88599 -0.00003 -0.00007 0.00078 0.00070 1.88669 A11 1.89381 -0.00018 -0.00088 -0.00121 -0.00210 1.89171 A12 1.51013 -0.00001 -0.00117 0.00025 -0.00092 1.50921 A13 1.63231 -0.00004 0.00034 -0.00060 -0.00025 1.63206 A14 1.63034 0.00009 0.00097 -0.00009 0.00088 1.63122 D1 -1.98098 -0.00002 -0.00201 -0.00083 -0.00284 -1.98382 D2 1.85771 0.00006 0.00021 0.00054 0.00075 1.85846 D3 -0.02382 0.00002 -0.00024 -0.00022 -0.00046 -0.02428 D4 1.98372 0.00008 0.00022 0.00031 0.00052 1.98424 D5 -1.86590 0.00008 0.00152 0.00081 0.00234 -1.86356 D6 0.02391 -0.00003 0.00020 0.00021 0.00041 0.02432 D7 1.98674 -0.00007 0.00091 -0.00033 0.00059 1.98733 D8 -1.86698 0.00017 0.00149 0.00137 0.00286 -1.86412 D9 0.02394 -0.00003 0.00017 0.00021 0.00038 0.02432 D10 -1.98422 0.00011 0.00148 -0.00055 0.00094 -1.98327 D11 1.85922 -0.00002 -0.00074 0.00063 -0.00011 1.85911 D12 -0.02380 0.00002 -0.00023 -0.00023 -0.00046 -0.02426 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.005180 0.001800 NO RMS Displacement 0.002562 0.001200 NO Predicted change in Energy=-3.223324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.188315 2.184701 2.990616 2 13 0 -2.190590 0.972716 0.411692 3 35 0 -5.019290 0.809296 4.624253 4 35 0 -1.639419 -1.245142 0.245374 5 17 0 -4.556052 4.319663 2.912637 6 17 0 -1.541412 2.478617 -1.005895 7 17 0 -4.528680 1.284029 0.807884 8 17 0 -1.854102 1.820680 2.618267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480038 0.000000 3 Br 2.291512 5.076803 0.000000 4 Br 5.079079 2.291362 5.900748 0.000000 5 Cl 2.167804 4.801270 3.932798 6.825547 0.000000 6 Cl 4.802560 2.167653 6.825016 3.929587 5.275642 7 Cl 2.385661 2.391767 3.876950 3.880844 3.694023 8 Cl 2.391591 2.387728 3.881404 3.882779 3.692168 6 7 8 6 Cl 0.000000 7 Cl 3.693318 0.000000 8 Cl 3.696648 3.273965 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.740723 0.427674 0.002496 2 13 0 -1.739309 0.427197 -0.003902 3 35 0 2.949636 -1.519005 0.000839 4 35 0 -2.951111 -1.517504 -0.000655 5 17 0 2.637315 2.401371 -0.001814 6 17 0 -2.638322 2.399610 0.005364 7 17 0 0.001894 0.396529 1.635555 8 17 0 0.001070 0.400402 -1.638408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5188799 0.2285386 0.1798180 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.2494274341 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 0.000164 -0.000088 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882660 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000139051 -0.000035368 0.000296018 2 13 -0.000185174 -0.000144190 -0.000062560 3 35 0.000003512 0.000009028 0.000028513 4 35 0.000016792 -0.000049591 0.000090027 5 17 -0.000054993 0.000123822 -0.000026546 6 17 0.000072513 0.000196387 -0.000037594 7 17 0.000007986 -0.000090641 -0.000306055 8 17 0.000000313 -0.000009446 0.000018197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306055 RMS 0.000120005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313973 RMS 0.000094033 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -7.29D-06 DEPred=-3.22D-06 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 2.4000D+00 4.3024D-02 Trust test= 2.26D+00 RLast= 1.43D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.02062 0.03145 0.04270 0.06592 0.11857 Eigenvalues --- 0.12080 0.12381 0.13254 0.13405 0.14591 Eigenvalues --- 0.15749 0.17026 0.17157 0.18126 0.19020 Eigenvalues --- 0.20034 0.24045 0.28485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.17700916D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98132 -1.71232 0.52870 0.31030 -0.10799 Iteration 1 RMS(Cart)= 0.00206123 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33033 0.00001 0.00008 -0.00018 -0.00010 4.33023 R2 4.09656 0.00013 0.00074 0.00007 0.00081 4.09737 R3 4.50825 0.00031 0.00522 0.00022 0.00544 4.51369 R4 4.51945 -0.00004 -0.00301 -0.00056 -0.00357 4.51588 R5 4.33005 0.00005 0.00046 -0.00047 0.00000 4.33004 R6 4.09627 0.00018 0.00092 -0.00003 0.00088 4.09716 R7 4.51978 -0.00006 -0.00217 -0.00022 -0.00239 4.51740 R8 4.51215 0.00002 0.00403 -0.00026 0.00377 4.51592 A1 2.15946 -0.00002 0.00023 -0.00038 -0.00014 2.15932 A2 1.95404 0.00006 -0.00037 0.00035 -0.00002 1.95402 A3 1.95365 -0.00001 0.00150 -0.00026 0.00124 1.95488 A4 1.89094 -0.00006 -0.00119 -0.00052 -0.00171 1.88923 A5 1.88585 0.00005 -0.00026 0.00096 0.00070 1.88655 A6 1.51010 -0.00002 -0.00003 -0.00002 -0.00005 1.51005 A7 2.15666 0.00016 0.00231 0.00016 0.00247 2.15913 A8 1.95320 0.00002 -0.00008 0.00028 0.00019 1.95339 A9 1.95727 -0.00014 -0.00085 -0.00059 -0.00144 1.95582 A10 1.88669 0.00003 0.00007 0.00073 0.00081 1.88750 A11 1.89171 -0.00017 -0.00232 -0.00063 -0.00295 1.88876 A12 1.50921 0.00005 0.00004 0.00001 0.00005 1.50927 A13 1.63206 -0.00005 -0.00024 -0.00010 -0.00035 1.63172 A14 1.63122 0.00002 0.00023 0.00009 0.00033 1.63155 D1 -1.98382 0.00001 -0.00154 0.00001 -0.00153 -1.98535 D2 1.85846 0.00005 -0.00031 0.00074 0.00043 1.85889 D3 -0.02428 0.00001 0.00003 -0.00025 -0.00021 -0.02449 D4 1.98424 0.00005 -0.00033 0.00059 0.00026 1.98451 D5 -1.86356 0.00006 0.00121 0.00075 0.00196 -1.86160 D6 0.02432 -0.00001 -0.00007 0.00025 0.00018 0.02450 D7 1.98733 -0.00014 -0.00099 -0.00036 -0.00135 1.98598 D8 -1.86412 0.00015 0.00236 0.00087 0.00323 -1.86090 D9 0.02432 -0.00001 -0.00007 0.00025 0.00017 0.02449 D10 -1.98327 -0.00003 0.00019 -0.00050 -0.00031 -1.98358 D11 1.85911 0.00005 0.00002 0.00050 0.00052 1.85963 D12 -0.02426 0.00001 0.00003 -0.00025 -0.00022 -0.02448 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.005867 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-1.412637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.186553 2.184328 2.991747 2 13 0 -2.192163 0.971887 0.409635 3 35 0 -5.019128 0.810364 4.625708 4 35 0 -1.639790 -1.245855 0.245823 5 17 0 -4.556135 4.319292 2.910672 6 17 0 -1.540677 2.481721 -1.003418 7 17 0 -4.528905 1.282623 0.806605 8 17 0 -1.854509 1.820198 2.618056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480648 0.000000 3 Br 2.291460 5.078690 0.000000 4 Br 5.078608 2.291360 5.901810 0.000000 5 Cl 2.168233 4.800903 3.932974 6.824760 0.000000 6 Cl 4.801088 2.168122 6.824963 3.932589 5.271599 7 Cl 2.388540 2.390503 3.879291 3.880034 3.694482 8 Cl 2.389700 2.389721 3.881397 3.882561 3.691867 6 7 8 6 Cl 0.000000 7 Cl 3.693714 0.000000 8 Cl 3.694751 3.274559 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.740202 0.427100 0.000824 2 13 0 -1.740445 0.427079 -0.001445 3 35 0 2.950822 -1.518456 0.000216 4 35 0 -2.950988 -1.518407 -0.000730 5 17 0 2.635503 2.401858 -0.000160 6 17 0 -2.636096 2.401553 0.002668 7 17 0 0.000159 0.395730 1.636792 8 17 0 0.000961 0.400029 -1.637765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5186082 0.2285516 0.1798020 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.1083671539 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000044 -0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882928 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000004442 0.000049997 0.000069187 2 13 -0.000113882 0.000035685 0.000030948 3 35 0.000005915 -0.000008114 0.000018028 4 35 0.000031877 -0.000023852 0.000033741 5 17 -0.000034149 0.000008398 -0.000012059 6 17 0.000026782 0.000031040 0.000002111 7 17 0.000027726 -0.000013082 -0.000083105 8 17 0.000051289 -0.000080072 -0.000058851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113882 RMS 0.000045219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084549 RMS 0.000038915 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -2.68D-06 DEPred=-1.41D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 2.4000D+00 3.0833D-02 Trust test= 1.90D+00 RLast= 1.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.01988 0.02969 0.04179 0.06087 0.11942 Eigenvalues --- 0.12113 0.12331 0.13249 0.13411 0.14640 Eigenvalues --- 0.16628 0.16817 0.17169 0.18046 0.18395 Eigenvalues --- 0.19395 0.20326 0.28170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.48855871D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73275 -1.14824 0.49289 0.00359 -0.08099 Iteration 1 RMS(Cart)= 0.00093083 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33023 0.00002 0.00002 0.00008 0.00010 4.33033 R2 4.09737 0.00001 0.00036 -0.00024 0.00013 4.09750 R3 4.51369 0.00008 0.00131 0.00011 0.00142 4.51511 R4 4.51588 0.00004 -0.00064 0.00019 -0.00045 4.51543 R5 4.33004 0.00003 0.00009 0.00014 0.00023 4.33027 R6 4.09716 0.00003 0.00048 -0.00027 0.00021 4.09736 R7 4.51740 -0.00004 -0.00076 -0.00028 -0.00104 4.51636 R8 4.51592 -0.00007 0.00020 -0.00006 0.00014 4.51606 A1 2.15932 -0.00001 0.00004 -0.00010 -0.00006 2.15926 A2 1.95402 0.00001 -0.00015 0.00028 0.00013 1.95415 A3 1.95488 -0.00003 0.00020 -0.00025 -0.00005 1.95484 A4 1.88923 -0.00003 -0.00046 -0.00028 -0.00074 1.88849 A5 1.88655 0.00006 0.00035 0.00044 0.00080 1.88734 A6 1.51005 -0.00001 -0.00001 -0.00008 -0.00009 1.50996 A7 2.15913 0.00003 0.00052 0.00013 0.00065 2.15977 A8 1.95339 0.00004 0.00058 -0.00006 0.00052 1.95391 A9 1.95582 -0.00008 -0.00102 -0.00011 -0.00113 1.95469 A10 1.88750 0.00003 0.00058 -0.00002 0.00056 1.88806 A11 1.88876 -0.00004 -0.00101 -0.00003 -0.00103 1.88773 A12 1.50927 0.00003 0.00025 0.00005 0.00030 1.50957 A13 1.63172 -0.00002 -0.00024 0.00005 -0.00019 1.63153 A14 1.63155 0.00000 0.00000 -0.00002 -0.00003 1.63152 D1 -1.98535 0.00002 -0.00033 0.00019 -0.00014 -1.98549 D2 1.85889 0.00005 0.00022 0.00035 0.00056 1.85945 D3 -0.02449 -0.00001 -0.00013 -0.00008 -0.00022 -0.02471 D4 1.98451 0.00002 -0.00002 0.00033 0.00031 1.98482 D5 -1.86160 0.00004 0.00060 0.00039 0.00099 -1.86061 D6 0.02450 0.00001 0.00013 0.00008 0.00021 0.02471 D7 1.98598 -0.00007 -0.00082 -0.00002 -0.00084 1.98515 D8 -1.86090 0.00004 0.00108 0.00010 0.00118 -1.85972 D9 0.02449 0.00001 0.00013 0.00009 0.00021 0.02471 D10 -1.98358 -0.00005 -0.00077 -0.00004 -0.00080 -1.98438 D11 1.85963 0.00004 0.00051 -0.00009 0.00042 1.86005 D12 -0.02448 -0.00001 -0.00014 -0.00009 -0.00022 -0.02470 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002175 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-1.870841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.185990 2.184338 2.991958 2 13 0 -2.193210 0.971714 0.408911 3 35 0 -5.018535 0.810682 4.626268 4 35 0 -1.639689 -1.245961 0.246375 5 17 0 -4.556615 4.319153 2.909901 6 17 0 -1.540044 2.482733 -1.002268 7 17 0 -4.529319 1.282652 0.806139 8 17 0 -1.854457 1.819249 2.617544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480483 0.000000 3 Br 2.291513 5.078828 0.000000 4 Br 5.078270 2.291481 5.901682 0.000000 5 Cl 2.168301 4.800623 3.933021 6.824465 0.000000 6 Cl 4.800408 2.168232 6.824666 3.933471 5.270408 7 Cl 2.389292 2.389954 3.880139 3.880358 3.694170 8 Cl 2.389461 2.389797 3.881182 3.881247 3.692783 6 7 8 6 Cl 0.000000 7 Cl 3.694089 0.000000 8 Cl 3.693522 3.274753 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.739989 0.427056 0.000225 2 13 0 -1.740494 0.427170 -0.000084 3 35 0 2.950921 -1.518368 -0.000126 4 35 0 -2.950761 -1.518631 -0.000430 5 17 0 2.635143 2.401956 0.000068 6 17 0 -2.635265 2.402167 0.000883 7 17 0 0.000055 0.396392 1.637420 8 17 0 0.000123 0.398899 -1.637333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185220 0.2285798 0.1798118 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.1045951284 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000020 -0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882968 A.U. after 6 cycles NFock= 6 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000017432 0.000042790 0.000033543 2 13 -0.000033372 0.000025288 0.000026462 3 35 0.000009436 -0.000001396 0.000000470 4 35 0.000010141 0.000005316 0.000001647 5 17 -0.000014331 -0.000012432 -0.000005104 6 17 0.000000444 -0.000011369 -0.000004824 7 17 0.000022309 -0.000002731 -0.000034357 8 17 0.000022805 -0.000045465 -0.000017836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045465 RMS 0.000021475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034649 RMS 0.000015340 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -4.02D-07 DEPred=-1.87D-07 R= 2.15D+00 Trust test= 2.15D+00 RLast= 3.56D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.01934 0.03005 0.04147 0.06367 0.08963 Eigenvalues --- 0.12091 0.12277 0.12489 0.13537 0.13852 Eigenvalues --- 0.14975 0.16834 0.17139 0.17960 0.18253 Eigenvalues --- 0.19513 0.20562 0.27740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.43130028D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54514 -0.70864 0.19071 -0.00300 -0.02421 Iteration 1 RMS(Cart)= 0.00030119 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33033 0.00000 0.00004 -0.00005 -0.00001 4.33032 R2 4.09750 -0.00001 -0.00008 0.00001 -0.00006 4.09743 R3 4.51511 0.00003 0.00011 0.00015 0.00025 4.51536 R4 4.51543 0.00003 -0.00001 0.00010 0.00009 4.51552 R5 4.33027 0.00000 0.00009 -0.00007 0.00003 4.33030 R6 4.09736 0.00000 -0.00008 0.00007 0.00000 4.09736 R7 4.51636 -0.00002 -0.00026 -0.00020 -0.00046 4.51590 R8 4.51606 -0.00002 -0.00027 0.00001 -0.00026 4.51580 A1 2.15926 0.00000 -0.00006 0.00006 0.00000 2.15926 A2 1.95415 0.00000 0.00006 0.00001 0.00008 1.95423 A3 1.95484 -0.00002 -0.00015 -0.00009 -0.00024 1.95460 A4 1.88849 -0.00001 -0.00019 -0.00007 -0.00026 1.88823 A5 1.88734 0.00003 0.00038 0.00011 0.00049 1.88783 A6 1.50996 -0.00001 -0.00003 -0.00006 -0.00009 1.50987 A7 2.15977 -0.00002 -0.00003 -0.00005 -0.00008 2.15970 A8 1.95391 0.00001 0.00021 0.00003 0.00024 1.95416 A9 1.95469 -0.00002 -0.00033 -0.00004 -0.00036 1.95433 A10 1.88806 0.00001 0.00021 -0.00009 0.00012 1.88817 A11 1.88773 0.00002 -0.00013 0.00015 0.00002 1.88775 A12 1.50957 0.00001 0.00010 0.00003 0.00013 1.50970 A13 1.63153 0.00000 -0.00006 0.00004 -0.00002 1.63151 A14 1.63152 0.00000 -0.00003 0.00000 -0.00003 1.63149 D1 -1.98549 0.00002 0.00005 0.00009 0.00015 -1.98535 D2 1.85945 0.00003 0.00028 0.00006 0.00033 1.85979 D3 -0.02471 -0.00001 -0.00011 -0.00003 -0.00014 -0.02485 D4 1.98482 0.00000 0.00015 0.00001 0.00016 1.98498 D5 -1.86061 0.00002 0.00031 0.00011 0.00042 -1.86019 D6 0.02471 0.00001 0.00011 0.00003 0.00014 0.02485 D7 1.98515 -0.00001 -0.00018 0.00001 -0.00017 1.98497 D8 -1.85972 -0.00001 0.00021 -0.00013 0.00007 -1.85964 D9 0.02471 0.00001 0.00011 0.00003 0.00014 0.02485 D10 -1.98438 -0.00002 -0.00035 -0.00007 -0.00043 -1.98481 D11 1.86005 0.00000 0.00014 -0.00011 0.00002 1.86007 D12 -0.02470 -0.00001 -0.00011 -0.00003 -0.00014 -0.02485 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-3.664322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2915 -DE/DX = 0.0 ! ! R2 R(1,5) 2.1683 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3893 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3895 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2915 -DE/DX = 0.0 ! ! R6 R(2,6) 2.1682 -DE/DX = 0.0 ! ! R7 R(2,7) 2.39 -DE/DX = 0.0 ! ! R8 R(2,8) 2.3898 -DE/DX = 0.0 ! ! A1 A(3,1,5) 123.7166 -DE/DX = 0.0 ! ! A2 A(3,1,7) 111.9645 -DE/DX = 0.0 ! ! A3 A(3,1,8) 112.004 -DE/DX = 0.0 ! ! A4 A(5,1,7) 108.2024 -DE/DX = 0.0 ! ! A5 A(5,1,8) 108.1368 -DE/DX = 0.0 ! ! A6 A(7,1,8) 86.5143 -DE/DX = 0.0 ! ! A7 A(4,2,6) 123.746 -DE/DX = 0.0 ! ! A8 A(4,2,7) 111.9511 -DE/DX = 0.0 ! ! A9 A(4,2,8) 111.9957 -DE/DX = 0.0 ! ! A10 A(6,2,7) 108.1777 -DE/DX = 0.0 ! ! A11 A(6,2,8) 108.1589 -DE/DX = 0.0 ! ! A12 A(7,2,8) 86.4918 -DE/DX = 0.0 ! ! A13 A(1,7,2) 93.4797 -DE/DX = 0.0 ! ! A14 A(1,8,2) 93.4794 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -113.7604 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) 106.5388 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -1.4157 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 113.7217 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) -106.6051 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 1.4158 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 113.7407 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -106.5539 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 1.4155 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -113.6966 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 106.573 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -1.4154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.185990 2.184338 2.991958 2 13 0 -2.193210 0.971714 0.408911 3 35 0 -5.018535 0.810682 4.626268 4 35 0 -1.639689 -1.245961 0.246375 5 17 0 -4.556615 4.319153 2.909901 6 17 0 -1.540044 2.482733 -1.002268 7 17 0 -4.529319 1.282652 0.806139 8 17 0 -1.854457 1.819249 2.617544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480483 0.000000 3 Br 2.291513 5.078828 0.000000 4 Br 5.078270 2.291481 5.901682 0.000000 5 Cl 2.168301 4.800623 3.933021 6.824465 0.000000 6 Cl 4.800408 2.168232 6.824666 3.933471 5.270408 7 Cl 2.389292 2.389954 3.880139 3.880358 3.694170 8 Cl 2.389461 2.389797 3.881182 3.881247 3.692783 6 7 8 6 Cl 0.000000 7 Cl 3.694089 0.000000 8 Cl 3.693522 3.274753 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.739989 0.427056 0.000225 2 13 0 -1.740494 0.427170 -0.000084 3 35 0 2.950921 -1.518368 -0.000126 4 35 0 -2.950761 -1.518631 -0.000430 5 17 0 2.635143 2.401956 0.000068 6 17 0 -2.635265 2.402167 0.000883 7 17 0 0.000055 0.396392 1.637420 8 17 0 0.000123 0.398899 -1.637333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185220 0.2285798 0.1798118 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57336-479.57329-100.89825-100.89794-100.84093 Alpha occ. eigenvalues -- -100.84080 -62.12692 -62.12685 -55.79782 -55.79760 Alpha occ. eigenvalues -- -55.73003 -55.72996 -55.72744 -55.72737 -55.72734 Alpha occ. eigenvalues -- -55.72730 -9.46387 -9.46268 -9.40802 -9.40762 Alpha occ. eigenvalues -- -8.64464 -8.64457 -7.23134 -7.23114 -7.22901 Alpha occ. eigenvalues -- -7.22868 -7.22475 -7.22430 -7.17751 -7.17743 Alpha occ. eigenvalues -- -7.17023 -7.17019 -7.17015 -7.17011 -6.43573 Alpha occ. eigenvalues -- -6.43566 -6.42543 -6.42537 -6.42528 -6.42522 Alpha occ. eigenvalues -- -4.25699 -4.25648 -2.80615 -2.80586 -2.80534 Alpha occ. eigenvalues -- -2.80528 -2.80508 -2.80501 -2.52826 -2.52819 Alpha occ. eigenvalues -- -2.52484 -2.52483 -2.52476 -2.52472 -2.51673 Alpha occ. eigenvalues -- -2.51673 -2.51667 -2.51666 -0.91169 -0.88665 Alpha occ. eigenvalues -- -0.84283 -0.84108 -0.80293 -0.80216 -0.51817 Alpha occ. eigenvalues -- -0.49908 -0.46019 -0.43362 -0.42985 -0.41313 Alpha occ. eigenvalues -- -0.40101 -0.39667 -0.39551 -0.37719 -0.35595 Alpha occ. eigenvalues -- -0.35176 -0.34999 -0.34942 -0.32944 -0.32851 Alpha occ. eigenvalues -- -0.32751 -0.32655 Alpha virt. eigenvalues -- -0.10324 -0.08100 -0.05939 -0.00408 -0.00030 Alpha virt. eigenvalues -- 0.00291 0.02688 0.03891 0.12236 0.15073 Alpha virt. eigenvalues -- 0.16018 0.17278 0.17792 0.19646 0.20553 Alpha virt. eigenvalues -- 0.26031 0.48964 0.51031 0.52758 0.54398 Alpha virt. eigenvalues -- 0.54925 0.56396 0.57623 0.58371 0.63617 Alpha virt. eigenvalues -- 0.63698 0.64164 0.64689 0.65431 0.67575 Alpha virt. eigenvalues -- 0.68586 0.69034 0.72992 0.73437 0.76432 Alpha virt. eigenvalues -- 0.76650 0.85183 0.87658 0.96568 0.99304 Alpha virt. eigenvalues -- 24.40077 24.70368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.391747 -0.076667 0.340240 -0.004609 0.261042 -0.002977 2 Al -0.076667 11.391588 -0.004610 0.340209 -0.002978 0.261030 3 Br 0.340240 -0.004610 34.902555 0.000007 -0.016203 0.000000 4 Br -0.004609 0.340209 0.000007 34.902470 0.000000 -0.016181 5 Cl 0.261042 -0.002978 -0.016203 0.000000 17.141177 0.000010 6 Cl -0.002977 0.261030 0.000000 -0.016181 0.000010 17.141044 7 Cl 0.078941 0.078967 -0.015641 -0.015629 -0.018307 -0.018303 8 Cl 0.078927 0.079003 -0.015602 -0.015601 -0.018360 -0.018331 7 8 1 Al 0.078941 0.078927 2 Al 0.078967 0.079003 3 Br -0.015641 -0.015602 4 Br -0.015629 -0.015601 5 Cl -0.018307 -0.018360 6 Cl -0.018303 -0.018331 7 Cl 17.352286 -0.045942 8 Cl -0.045942 17.352268 Mulliken charges: 1 1 Al 0.933357 2 Al 0.933459 3 Br -0.190746 4 Br -0.190665 5 Cl -0.346381 6 Cl -0.346291 7 Cl -0.396371 8 Cl -0.396363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.933357 2 Al 0.933459 3 Br -0.190746 4 Br -0.190665 5 Cl -0.346381 6 Cl -0.346291 7 Cl -0.396371 8 Cl -0.396363 Electronic spatial extent (au): = 5211.8382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0060 Y= -2.1744 Z= -0.0004 Tot= 2.1744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.5217 YY= -127.1184 ZZ= -116.5401 XY= -0.0030 XZ= 0.0046 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4616 YY= -5.0583 ZZ= 5.5200 XY= -0.0030 XZ= 0.0046 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0440 YYY= -116.4144 ZZZ= -0.0153 XYY= -0.0124 XXY= -51.0882 XXZ= -0.0098 XZZ= -0.0034 YZZ= -29.0372 YYZ= -0.0085 XYZ= 0.0086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3705.9942 YYYY= -1645.1752 ZZZZ= -575.9796 XXXY= -0.0041 XXXZ= 0.0432 YYYX= 0.0091 YYYZ= 0.0134 ZZZX= 0.0251 ZZZY= 0.0282 XXYY= -936.6036 XXZZ= -675.4847 YYZZ= -364.1232 XXYZ= -0.0198 YYXZ= 0.0155 ZZXY= 0.0021 N-N= 1.611104595128D+03 E-N=-2.100173800771D+04 KE= 7.443288704524D+03 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|3-21G|Al2Br2Cl4|AK7611|14-O ct-2013|0||# opt b3lyp/3-21g geom=connectivity||AlCl2Br optimisation 3 -21G||0,1|Al,-4.1859904638,2.1843379415,2.9919582534|Al,-2.1932100202, 0.9717138438,0.4089110147|Br,-5.0185352817,0.8106821352,4.6262682664|B r,-1.6396892161,-1.245960836,0.2463747522|Cl,-4.5566153903,4.319152729 1,2.9099006092|Cl,-1.5400437521,2.4827327832,-1.0022675124|Cl,-4.52931 8995,1.2826520564,0.8061391282|Cl,-1.8544571509,1.8192491069,2.6175440 383||Version=EM64W-G09RevD.01|State=1-A|HF=-7438.2288297|RMSD=5.990e-0 09|RMSF=2.147e-005|Dipole=-0.0599038,-0.7903992,0.3217222|Quadrupole=2 .6092591,-3.1385879,0.5293287,0.3660291,2.1015223,1.591182|PG=C01 [X(A l2Br2Cl4)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 15:13:16 2013.