Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4024. 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 17-Nov-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rrl12\3rd Year Chemistry\Computational Lab\Lewis Acids Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo =read scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73347 0.00068 0.00147 Al 1.73334 0.00073 -0.00329 Br 0.00373 -0.0027 -1.78541 Br -0.00318 -0.00523 1.78794 Cl -2.74731 1.83221 -0.00253 Cl -2.7576 -1.82511 -0.00514 Cl 2.74601 1.83291 0.00318 Cl 2.75789 -1.82477 0.00068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4921 estimate D2E/DX2 ! ! R2 R(1,4) 2.487 estimate D2E/DX2 ! ! R3 R(1,5) 2.0934 estimate D2E/DX2 ! ! R4 R(1,6) 2.0934 estimate D2E/DX2 ! ! R5 R(2,3) 2.4835 estimate D2E/DX2 ! ! R6 R(2,4) 2.4948 estimate D2E/DX2 ! ! R7 R(2,7) 2.0934 estimate D2E/DX2 ! ! R8 R(2,8) 2.0934 estimate D2E/DX2 ! ! A1 A(3,1,4) 91.7227 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.719 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.7289 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.9006 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.9105 estimate D2E/DX2 ! ! A6 A(5,1,6) 121.7435 estimate D2E/DX2 ! ! A7 A(3,2,4) 91.7447 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.8966 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.9389 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.6688 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.708 estimate D2E/DX2 ! ! A12 A(7,2,8) 121.7666 estimate D2E/DX2 ! ! A13 A(1,3,2) 88.3357 estimate D2E/DX2 ! ! A14 A(1,4,2) 88.1962 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.2155 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 111.6567 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -112.1 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.2145 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -111.494 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 111.9355 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.2148 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -111.4477 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 111.9271 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.2153 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 111.6525 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -112.1355 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 -1.733471 0.000682 0.001469 2 13 0 1.733342 0.000730 -0.003285 3 35 0 0.003726 -0.002698 -1.785407 4 35 0 -0.003184 -0.005231 1.787936 5 17 0 -2.747311 1.832210 -0.002531 6 17 0 -2.757602 -1.825105 -0.005140 7 17 0 2.746005 1.832914 0.003178 8 17 0 2.757891 -1.824774 0.000676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466816 0.000000 3 Br 2.492146 2.483454 0.000000 4 Br 2.487045 2.494801 3.573351 0.000000 5 Cl 2.093414 4.840513 3.756826 3.756620 0.000000 6 Cl 2.093415 4.847912 3.757053 3.756845 3.657330 7 Cl 4.839709 2.093425 3.753479 3.757949 5.493319 8 Cl 4.848157 2.093366 3.754395 3.758799 6.609145 6 7 8 6 Cl 0.000000 7 Cl 6.608393 0.000000 8 Cl 5.515496 3.657708 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 -1.733471 0.000682 0.001469 2 13 0 1.733342 0.000730 -0.003285 3 35 0 0.003726 -0.002698 -1.785407 4 35 0 -0.003184 -0.005231 1.787936 5 17 0 -2.747311 1.832210 -0.002531 6 17 0 -2.757602 -1.825105 -0.005140 7 17 0 2.746005 1.832914 0.003178 8 17 0 2.757891 -1.824774 0.000676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201289 0.2991389 0.2928886 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0441639878 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=31230093. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2352.40632065 A.U. after 13 cycles NFock= 13 Conv=0.20D-09 -V/T= 2.0097 ********************************************************************** 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) 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) (A) (A) (A) (A) (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 -- -101.53736-101.53735-101.53734-101.53729 -56.15908 Alpha occ. eigenvalues -- -56.15902 -9.47115 -9.47112 -9.47110 -9.47106 Alpha occ. eigenvalues -- -7.23079 -7.23077 -7.23076 -7.23071 -7.22608 Alpha occ. eigenvalues -- -7.22606 -7.22605 -7.22600 -7.22589 -7.22587 Alpha occ. eigenvalues -- -7.22586 -7.22581 -4.24817 -4.24812 -2.80228 Alpha occ. eigenvalues -- -2.80222 -2.80145 -2.80139 -2.79927 -2.79922 Alpha occ. eigenvalues -- -0.85444 -0.84202 -0.83147 -0.83135 -0.83026 Alpha occ. eigenvalues -- -0.82359 -0.49394 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40315 -0.38053 -0.37063 Alpha occ. eigenvalues -- -0.36914 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03016 0.01474 0.01662 Alpha virt. eigenvalues -- 0.02761 0.02921 0.04716 0.08946 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14952 0.16252 0.17931 0.18189 Alpha virt. eigenvalues -- 0.21438 0.32017 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34032 0.34115 0.34782 0.41249 0.43194 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45086 0.45510 0.46127 Alpha virt. eigenvalues -- 0.48469 0.50128 0.50686 0.53935 0.55141 Alpha virt. eigenvalues -- 0.55992 0.57300 0.59707 0.60594 0.61072 Alpha virt. eigenvalues -- 0.61898 0.62568 0.62892 0.64006 0.67431 Alpha virt. eigenvalues -- 0.68140 0.68426 0.79569 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91715 0.92674 Alpha virt. eigenvalues -- 0.94965 0.95383 0.98989 1.01985 1.20470 Alpha virt. eigenvalues -- 1.21263 1.27170 1.27700 19.05617 19.81311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303475 -0.036920 0.212004 0.214600 0.412309 0.412344 2 Al -0.036920 11.303500 0.214977 0.211790 -0.004229 -0.004211 3 Br 0.212004 0.214977 6.814563 -0.047308 -0.017802 -0.017777 4 Br 0.214600 0.211790 -0.047308 6.817103 -0.017838 -0.017813 5 Cl 0.412309 -0.004229 -0.017802 -0.017838 16.828090 -0.017316 6 Cl 0.412344 -0.004211 -0.017777 -0.017813 -0.017316 16.828004 7 Cl -0.004228 0.412310 -0.017928 -0.017799 0.000049 -0.000001 8 Cl -0.004210 0.412370 -0.017867 -0.017742 -0.000001 0.000046 7 8 1 Al -0.004228 -0.004210 2 Al 0.412310 0.412370 3 Br -0.017928 -0.017867 4 Br -0.017799 -0.017742 5 Cl 0.000049 -0.000001 6 Cl -0.000001 0.000046 7 Cl 16.828250 -0.017295 8 Cl -0.017295 16.827990 Mulliken charges: 1 1 Al 0.490626 2 Al 0.490413 3 Br -0.122861 4 Br -0.124993 5 Cl -0.183262 6 Cl -0.183276 7 Cl -0.183357 8 Cl -0.183290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490626 2 Al 0.490413 3 Br -0.122861 4 Br -0.124993 5 Cl -0.183262 6 Cl -0.183276 7 Cl -0.183357 8 Cl -0.183290 Electronic spatial extent (au): = 3338.4258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= -0.0091 Z= -0.0151 Tot= 0.0177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7038 YY= -114.1676 ZZ= -104.1855 XY= -0.0030 XZ= -0.0446 YZ= -0.0069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3515 YY= -2.8153 ZZ= 7.1668 XY= -0.0030 XZ= -0.0446 YZ= -0.0069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0179 YYY= -0.3283 ZZZ= -0.0080 XYY= -0.0029 XXY= -0.0522 XXZ= 0.0323 XZZ= 0.0043 YZZ= -0.0897 YYZ= 0.0265 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.0977 YYYY= -1154.9249 ZZZZ= -708.6086 XXXY= -0.0185 XXXZ= -0.7667 YYYX= -0.0205 YYYZ= -0.1374 ZZZX= -0.3309 ZZZY= -0.1664 XXYY= -710.1515 XXZZ= -580.3064 YYZZ= -317.4684 XXYZ= -0.0897 YYXZ= -0.0783 ZZXY= -0.0018 N-N= 7.500441639878D+02 E-N=-7.084763994960D+03 KE= 2.329846638292D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000047031 -0.000007899 -0.000036681 2 13 0.000002616 0.000021475 0.000616499 3 35 -0.000352501 -0.000002807 -0.000283913 4 35 0.000255971 -0.000000427 -0.000275872 5 17 -0.000007148 0.000018541 -0.000000921 6 17 0.000000990 -0.000018009 -0.000000964 7 17 0.000035955 0.000018789 -0.000008654 8 17 0.000017087 -0.000029663 -0.000009494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616499 RMS 0.000174924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433108 RMS 0.000100446 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07197 0.07314 0.08625 0.08753 Eigenvalues --- 0.09858 0.13901 0.13902 0.13903 0.13907 Eigenvalues --- 0.16010 0.16481 0.17359 0.25000 0.25766 Eigenvalues --- 0.25767 0.25767 0.25770 RFO step: Lambda=-4.53503343D-06 EMin= 2.30030391D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00324030 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70947 -0.00007 0.00000 -0.00127 -0.00127 4.70820 R2 4.69983 0.00002 0.00000 0.00068 0.00068 4.70052 R3 3.95598 0.00002 0.00000 0.00008 0.00008 3.95606 R4 3.95598 0.00002 0.00000 0.00006 0.00006 3.95604 R5 4.69305 0.00043 0.00000 0.00543 0.00543 4.69848 R6 4.71449 -0.00036 0.00000 -0.00474 -0.00474 4.70975 R7 3.95600 0.00003 0.00000 0.00013 0.00013 3.95613 R8 3.95589 0.00003 0.00000 0.00013 0.00013 3.95602 A1 1.60086 0.00001 0.00000 0.00013 0.00013 1.60100 A2 1.91496 0.00000 0.00000 -0.00004 -0.00004 1.91492 A3 1.91513 -0.00001 0.00000 -0.00006 -0.00006 1.91507 A4 1.91813 0.00000 0.00000 -0.00002 -0.00002 1.91811 A5 1.91830 -0.00001 0.00000 -0.00004 -0.00004 1.91826 A6 2.12482 0.00001 0.00000 0.00005 0.00005 2.12487 A7 1.60125 -0.00002 0.00000 -0.00014 -0.00014 1.60110 A8 1.91806 0.00001 0.00000 0.00007 0.00007 1.91813 A9 1.91880 -0.00002 0.00000 -0.00014 -0.00014 1.91865 A10 1.91408 0.00004 0.00000 0.00025 0.00025 1.91433 A11 1.91477 0.00001 0.00000 0.00006 0.00006 1.91482 A12 2.12523 -0.00002 0.00000 -0.00010 -0.00010 2.12513 A13 1.54175 -0.00007 0.00000 -0.00083 -0.00084 1.54091 A14 1.53931 0.00008 0.00000 0.00086 0.00086 1.54017 D1 -0.00376 0.00000 0.00000 0.00263 0.00263 -0.00113 D2 1.94878 0.00000 0.00000 0.00266 0.00265 1.95143 D3 -1.95651 0.00001 0.00000 0.00263 0.00263 -1.95388 D4 0.00374 0.00000 0.00000 -0.00261 -0.00261 0.00113 D5 -1.94594 0.00000 0.00000 -0.00262 -0.00262 -1.94856 D6 1.95364 -0.00001 0.00000 -0.00263 -0.00263 1.95101 D7 0.00375 0.00000 0.00000 -0.00262 -0.00262 0.00113 D8 -1.94513 -0.00003 0.00000 -0.00284 -0.00284 -1.94797 D9 1.95350 0.00000 0.00000 -0.00264 -0.00264 1.95086 D10 -0.00376 0.00000 0.00000 0.00262 0.00262 -0.00113 D11 1.94870 0.00001 0.00000 0.00269 0.00269 1.95139 D12 -1.95713 0.00002 0.00000 0.00282 0.00282 -1.95431 Item Value Threshold Converged? Maximum Force 0.000433 0.000015 NO RMS Force 0.000100 0.000010 NO Maximum Displacement 0.007257 0.000060 NO RMS Displacement 0.003240 0.000040 NO Predicted change in Energy=-2.267448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733467 0.000808 0.001014 2 13 0 1.733384 0.000978 -0.002362 3 35 0 0.001913 0.000746 -1.786690 4 35 0 -0.001809 -0.001781 1.786664 5 17 0 -2.750827 1.830431 -0.002324 6 17 0 -2.754043 -1.827007 -0.004904 7 17 0 2.749845 1.831137 0.004017 8 17 0 2.754401 -1.826585 0.001482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466853 0.000000 3 Br 2.491471 2.486327 0.000000 4 Br 2.487407 2.492291 3.573357 0.000000 5 Cl 2.093454 4.843041 3.756233 3.756937 0.000000 6 Cl 2.093446 4.845465 3.756425 3.757120 3.657440 7 Cl 4.842541 2.093494 3.756075 3.756198 5.500676 8 Cl 4.845650 2.093436 3.756712 3.756791 6.609184 6 7 8 6 Cl 0.000000 7 Cl 6.608697 0.000000 8 Cl 5.508447 3.657726 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 -1.733417 0.000133 0.002649 2 13 0 1.733431 0.000158 -0.003414 3 35 0 0.000577 -0.000481 -1.786399 4 35 0 -0.000375 -0.002049 1.786957 5 17 0 -2.750703 1.829797 -0.000391 6 17 0 -2.754072 -1.827641 -0.001987 7 17 0 2.749972 1.830277 0.001686 8 17 0 2.754375 -1.827446 0.000128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201191 0.2991258 0.2928783 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0288208426 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rrl12\3rd Year Chemistry\Computational Lab\Lewis Acids.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000456 0.000021 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632381 A.U. after 8 cycles NFock= 8 Conv=0.94D-09 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000019060 0.000004156 -0.000127578 2 13 -0.000005004 0.000026210 0.000330107 3 35 -0.000129576 -0.000007970 -0.000083109 4 35 0.000102033 -0.000007256 -0.000089826 5 17 -0.000004438 0.000008308 0.000027117 6 17 0.000000368 -0.000010715 0.000027036 7 17 0.000013942 -0.000004102 -0.000041654 8 17 0.000003614 -0.000008631 -0.000042093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330107 RMS 0.000085173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157763 RMS 0.000051283 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.16D-06 DEPred=-2.27D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 5.0454D-01 3.5640D-02 Trust test= 1.39D+00 RLast= 1.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.04158 0.07260 0.08416 0.08723 Eigenvalues --- 0.09857 0.13897 0.13903 0.13904 0.15504 Eigenvalues --- 0.16012 0.16473 0.17349 0.24999 0.25757 Eigenvalues --- 0.25767 0.25769 0.25784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.88278084D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64719 -0.64719 Iteration 1 RMS(Cart)= 0.00221259 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000218 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 4.70820 -0.00006 -0.00083 -0.00079 -0.00162 4.70658 R2 4.70052 0.00003 0.00044 0.00068 0.00112 4.70164 R3 3.95606 0.00001 0.00005 0.00002 0.00007 3.95613 R4 3.95604 0.00001 0.00004 0.00003 0.00007 3.95611 R5 4.69848 0.00016 0.00351 0.00065 0.00416 4.70264 R6 4.70975 -0.00014 -0.00307 -0.00082 -0.00389 4.70586 R7 3.95613 0.00000 0.00008 -0.00004 0.00004 3.95617 R8 3.95602 0.00001 0.00009 -0.00001 0.00008 3.95610 A1 1.60100 0.00000 0.00009 -0.00001 0.00008 1.60107 A2 1.91492 0.00004 -0.00002 0.00049 0.00047 1.91539 A3 1.91507 0.00003 -0.00004 0.00043 0.00039 1.91546 A4 1.91811 -0.00004 -0.00001 -0.00043 -0.00044 1.91767 A5 1.91826 -0.00005 -0.00003 -0.00050 -0.00053 1.91773 A6 2.12487 0.00001 0.00003 0.00002 0.00005 2.12492 A7 1.60110 -0.00001 -0.00009 0.00000 -0.00009 1.60101 A8 1.91813 -0.00004 0.00005 -0.00055 -0.00051 1.91762 A9 1.91865 -0.00007 -0.00009 -0.00073 -0.00082 1.91783 A10 1.91433 0.00008 0.00016 0.00077 0.00093 1.91527 A11 1.91482 0.00005 0.00004 0.00060 0.00064 1.91546 A12 2.12513 -0.00001 -0.00007 -0.00006 -0.00012 2.12500 A13 1.54091 -0.00002 -0.00054 0.00000 -0.00054 1.54037 A14 1.54017 0.00002 0.00056 0.00000 0.00056 1.54073 D1 -0.00113 -0.00001 0.00170 -0.00002 0.00168 0.00055 D2 1.95143 -0.00003 0.00172 -0.00040 0.00132 1.95275 D3 -1.95388 0.00004 0.00170 0.00045 0.00215 -1.95173 D4 0.00113 0.00001 -0.00169 0.00002 -0.00168 -0.00055 D5 -1.94856 -0.00004 -0.00170 -0.00044 -0.00213 -1.95069 D6 1.95101 0.00003 -0.00170 0.00038 -0.00132 1.94969 D7 0.00113 0.00001 -0.00169 0.00002 -0.00168 -0.00055 D8 -1.94797 -0.00007 -0.00184 -0.00072 -0.00256 -1.95053 D9 1.95086 0.00005 -0.00171 0.00053 -0.00117 1.94968 D10 -0.00113 -0.00001 0.00170 -0.00002 0.00168 0.00055 D11 1.95139 -0.00004 0.00174 -0.00048 0.00126 1.95266 D12 -1.95431 0.00006 0.00183 0.00067 0.00249 -1.95182 Item Value Threshold Converged? Maximum Force 0.000158 0.000015 NO RMS Force 0.000051 0.000010 NO Maximum Displacement 0.005052 0.000060 NO RMS Displacement 0.002213 0.000040 NO Predicted change in Energy=-9.348074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733457 0.000903 0.000011 2 13 0 1.733367 0.001223 -0.000781 3 35 0 0.001045 0.003003 -1.787353 4 35 0 -0.001242 0.000482 1.785948 5 17 0 -2.753194 1.829248 -0.001960 6 17 0 -2.751610 -1.828307 -0.004520 7 17 0 2.752519 1.829915 0.004056 8 17 0 2.751967 -1.827739 0.001495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466824 0.000000 3 Br 2.490616 2.488530 0.000000 4 Br 2.487999 2.490235 3.573302 0.000000 5 Cl 2.093493 4.844678 3.756145 3.756892 0.000000 6 Cl 2.093482 4.843781 3.756234 3.756963 3.657557 7 Cl 4.844510 2.093515 3.757308 3.755683 5.505716 8 Cl 4.843858 2.093479 3.757547 3.755905 6.609112 6 7 8 6 Cl 0.000000 7 Cl 6.608940 0.000000 8 Cl 5.503580 3.657655 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 -1.733373 -0.000175 0.002353 2 13 0 1.733448 -0.000170 -0.002208 3 35 0 -0.000816 0.001050 -1.786896 4 35 0 0.000783 -0.000036 1.786405 5 17 0 -2.752947 1.828262 0.000757 6 17 0 -2.751695 -1.829295 -0.000337 7 17 0 2.752769 1.828432 0.000787 8 17 0 2.751885 -1.829223 -0.000306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201244 0.2991194 0.2928759 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0228034708 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rrl12\3rd Year Chemistry\Computational Lab\Lewis Acids.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000195 0.000025 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632498 A.U. after 8 cycles NFock= 8 Conv=0.58D-09 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000006403 0.000008136 -0.000151778 2 13 -0.000003051 0.000018302 0.000082252 3 35 -0.000001022 -0.000007214 0.000039827 4 35 0.000013174 -0.000006807 0.000040156 5 17 -0.000000193 -0.000002157 0.000032028 6 17 0.000000473 -0.000001093 0.000031852 7 17 -0.000000785 -0.000011023 -0.000037092 8 17 -0.000002191 0.000001856 -0.000037246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151778 RMS 0.000040138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059626 RMS 0.000034623 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-06 DEPred=-9.35D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-03 DXNew= 5.0454D-01 2.6781D-02 Trust test= 1.25D+00 RLast= 8.93D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.02980 0.07259 0.08692 0.08819 Eigenvalues --- 0.09858 0.13902 0.13903 0.13904 0.16008 Eigenvalues --- 0.16455 0.17034 0.17598 0.24999 0.25762 Eigenvalues --- 0.25767 0.25769 0.25841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.26444544D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.68806 -2.74327 1.05521 Iteration 1 RMS(Cart)= 0.00086307 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70658 -0.00004 -0.00138 -0.00048 -0.00186 4.70472 R2 4.70164 0.00005 0.00117 0.00074 0.00191 4.70355 R3 3.95613 0.00000 0.00004 -0.00003 0.00001 3.95613 R4 3.95611 0.00000 0.00005 -0.00003 0.00003 3.95613 R5 4.70264 -0.00001 0.00130 0.00021 0.00151 4.70415 R6 4.70586 0.00000 -0.00156 0.00002 -0.00154 4.70432 R7 3.95617 -0.00001 -0.00007 0.00000 -0.00007 3.95611 R8 3.95610 0.00000 -0.00001 0.00002 0.00001 3.95611 A1 1.60107 0.00000 -0.00001 0.00000 0.00000 1.60107 A2 1.91539 0.00005 0.00083 0.00011 0.00095 1.91633 A3 1.91546 0.00004 0.00072 0.00012 0.00084 1.91630 A4 1.91767 -0.00004 -0.00073 -0.00011 -0.00085 1.91682 A5 1.91773 -0.00005 -0.00085 -0.00010 -0.00095 1.91678 A6 2.12492 0.00000 0.00004 -0.00002 0.00002 2.12494 A7 1.60101 0.00000 0.00000 0.00001 0.00001 1.60102 A8 1.91762 -0.00005 -0.00093 0.00003 -0.00090 1.91672 A9 1.91783 -0.00006 -0.00124 0.00005 -0.00119 1.91664 A10 1.91527 0.00006 0.00131 -0.00006 0.00125 1.91652 A11 1.91546 0.00005 0.00102 -0.00004 0.00098 1.91643 A12 2.12500 0.00000 -0.00010 0.00001 -0.00010 2.12490 A13 1.54037 0.00001 -0.00003 0.00010 0.00007 1.54044 A14 1.54073 -0.00001 0.00003 -0.00011 -0.00008 1.54065 D1 0.00055 0.00000 0.00007 -0.00033 -0.00026 0.00028 D2 1.95275 -0.00004 -0.00058 -0.00044 -0.00101 1.95173 D3 -1.95173 0.00004 0.00086 -0.00025 0.00061 -1.95112 D4 -0.00055 0.00000 -0.00008 0.00033 0.00026 -0.00028 D5 -1.95069 -0.00004 -0.00084 0.00023 -0.00060 -1.95130 D6 1.94969 0.00004 0.00055 0.00045 0.00100 1.95069 D7 -0.00055 0.00000 -0.00007 0.00033 0.00026 -0.00028 D8 -1.95053 -0.00005 -0.00132 0.00039 -0.00093 -1.95146 D9 1.94968 0.00005 0.00080 0.00031 0.00111 1.95079 D10 0.00055 0.00000 0.00007 -0.00033 -0.00026 0.00028 D11 1.95266 -0.00004 -0.00071 -0.00031 -0.00101 1.95164 D12 -1.95182 0.00005 0.00123 -0.00039 0.00084 -1.95098 Item Value Threshold Converged? Maximum Force 0.000060 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.003178 0.000060 NO RMS Displacement 0.000863 0.000040 NO Predicted change in Energy=-8.599422D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733483 0.000911 -0.001447 2 13 0 1.733336 0.001349 0.000901 3 35 0 0.001354 0.002736 -1.787112 4 35 0 -0.001577 0.000226 1.786198 5 17 0 -2.753073 1.829342 -0.001541 6 17 0 -2.751765 -1.828247 -0.004100 7 17 0 2.752555 1.829969 0.003284 8 17 0 2.752049 -1.827559 0.000712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466820 0.000000 3 Br 2.489631 2.489329 0.000000 4 Br 2.489010 2.489420 3.573312 0.000000 5 Cl 2.093496 4.844526 3.756544 3.756648 0.000000 6 Cl 2.093496 4.843922 3.756500 3.756596 3.657590 7 Cl 4.844586 2.093481 3.756781 3.756592 5.505630 8 Cl 4.843894 2.093485 3.756677 3.756490 6.609032 6 7 8 6 Cl 0.000000 7 Cl 6.609095 0.000000 8 Cl 5.503817 3.657528 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 -1.733400 -0.000043 0.000464 2 13 0 1.733421 -0.000046 -0.000192 3 35 0 -0.000111 0.000397 -1.786705 4 35 0 0.000055 0.000216 1.786607 5 17 0 -2.752757 1.828518 0.000063 6 17 0 -2.751916 -1.829072 -0.000114 7 17 0 2.752874 1.828444 0.000116 8 17 0 2.751900 -1.829084 -0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201294 0.2991164 0.2928705 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0218611902 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rrl12\3rd Year Chemistry\Computational Lab\Lewis Acids.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000110 0.000019 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632548 A.U. after 8 cycles NFock= 8 Conv=0.28D-09 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000006706 -0.000000297 -0.000050270 2 13 -0.000002314 -0.000002692 -0.000013499 3 35 0.000001439 0.000001058 0.000026077 4 35 0.000007936 0.000001133 0.000022920 5 17 0.000002223 -0.000003724 0.000008473 6 17 0.000000753 0.000003692 0.000008388 7 17 -0.000002887 0.000000270 -0.000001061 8 17 -0.000000445 0.000000559 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050270 RMS 0.000013270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020834 RMS 0.000007992 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.03D-07 DEPred=-8.60D-09 R= 5.85D+01 Trust test= 5.85D+01 RLast= 5.16D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00231 0.02459 0.07256 0.08700 0.09151 Eigenvalues --- 0.09846 0.10926 0.13903 0.13904 0.14044 Eigenvalues --- 0.16010 0.16483 0.17368 0.24999 0.25765 Eigenvalues --- 0.25767 0.25774 0.25781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.13999851D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.63693 -1.46485 1.30569 -0.47777 Iteration 1 RMS(Cart)= 0.00035814 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70472 -0.00002 -0.00046 -0.00007 -0.00053 4.70419 R2 4.70355 0.00002 0.00062 -0.00003 0.00059 4.70413 R3 3.95613 0.00000 -0.00002 -0.00001 -0.00003 3.95611 R4 3.95613 0.00000 -0.00001 -0.00001 -0.00002 3.95611 R5 4.70415 -0.00001 0.00011 -0.00009 0.00002 4.70417 R6 4.70432 0.00001 -0.00003 -0.00012 -0.00015 4.70417 R7 3.95611 0.00000 -0.00001 0.00000 -0.00001 3.95610 R8 3.95611 0.00000 0.00001 -0.00001 0.00000 3.95611 A1 1.60107 0.00000 0.00000 -0.00002 -0.00002 1.60105 A2 1.91633 0.00001 0.00020 0.00003 0.00022 1.91655 A3 1.91630 0.00001 0.00018 0.00004 0.00023 1.91653 A4 1.91682 -0.00001 -0.00018 -0.00004 -0.00022 1.91660 A5 1.91678 -0.00001 -0.00019 -0.00002 -0.00021 1.91657 A6 2.12494 0.00000 -0.00001 0.00001 0.00000 2.12494 A7 1.60102 0.00000 0.00001 0.00000 0.00002 1.60104 A8 1.91672 0.00000 -0.00012 -0.00001 -0.00013 1.91659 A9 1.91664 0.00000 -0.00014 0.00003 -0.00011 1.91653 A10 1.91652 0.00000 0.00014 -0.00004 0.00010 1.91661 A11 1.91643 0.00000 0.00012 -0.00001 0.00011 1.91655 A12 2.12490 0.00000 -0.00001 0.00002 0.00001 2.12491 A13 1.54044 0.00001 0.00009 0.00001 0.00010 1.54054 A14 1.54065 -0.00001 -0.00010 0.00001 -0.00009 1.54055 D1 0.00028 0.00000 -0.00031 0.00003 -0.00028 0.00000 D2 1.95173 -0.00001 -0.00047 -0.00002 -0.00049 1.95125 D3 -1.95112 0.00001 -0.00013 0.00005 -0.00008 -1.95120 D4 -0.00028 0.00000 0.00031 -0.00003 0.00028 0.00000 D5 -1.95130 -0.00001 0.00013 -0.00004 0.00009 -1.95121 D6 1.95069 0.00001 0.00047 0.00001 0.00048 1.95117 D7 -0.00028 0.00000 0.00031 -0.00003 0.00028 0.00000 D8 -1.95146 0.00000 0.00017 0.00002 0.00019 -1.95127 D9 1.95079 0.00000 0.00042 -0.00003 0.00039 1.95118 D10 0.00028 0.00000 -0.00031 0.00003 -0.00028 0.00000 D11 1.95164 0.00000 -0.00041 0.00002 -0.00039 1.95125 D12 -1.95098 0.00000 -0.00018 -0.00001 -0.00018 -1.95116 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000767 0.000060 NO RMS Displacement 0.000358 0.000040 NO Predicted change in Energy=-1.623928D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733486 0.000894 -0.001810 2 13 0 1.733326 0.001329 0.001080 3 35 0 0.001417 0.002370 -1.787019 4 35 0 -0.001584 -0.000138 1.786271 5 17 0 -2.752693 1.829524 -0.001437 6 17 0 -2.752145 -1.828043 -0.004001 7 17 0 2.752149 1.830163 0.003191 8 17 0 2.752413 -1.827371 0.000621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466813 0.000000 3 Br 2.489349 2.489338 0.000000 4 Br 2.489321 2.489342 3.573292 0.000000 5 Cl 2.093482 4.844241 3.756583 3.756616 0.000000 6 Cl 2.093486 4.844180 3.756550 3.756580 3.657567 7 Cl 4.844293 2.093475 3.756622 3.756651 5.504844 8 Cl 4.844156 2.093485 3.756539 3.756571 6.609015 6 7 8 6 Cl 0.000000 7 Cl 6.609068 0.000000 8 Cl 5.504560 3.657535 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 -1.733410 0.000017 0.000030 2 13 0 1.733404 0.000015 0.000011 3 35 0 -0.000005 0.000019 -1.786634 4 35 0 -0.000008 0.000022 1.786658 5 17 0 -2.752386 1.828775 -0.000027 6 17 0 -2.752300 -1.828792 -0.000021 7 17 0 2.752458 1.828721 -0.000017 8 17 0 2.752260 -1.828813 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201336 0.2991183 0.2928730 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0244055380 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rrl12\3rd Year Chemistry\Computational Lab\Lewis Acids.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000013 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632551 A.U. after 7 cycles NFock= 7 Conv=0.63D-09 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000001455 -0.000002057 -0.000004017 2 13 0.000000646 -0.000004815 -0.000002570 3 35 0.000000190 0.000001752 0.000000570 4 35 0.000000953 0.000001750 0.000002121 5 17 0.000000364 -0.000000060 0.000001094 6 17 -0.000000158 0.000001024 0.000001062 7 17 -0.000000754 0.000002165 0.000000854 8 17 0.000000215 0.000000240 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004815 RMS 0.000001768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003491 RMS 0.000001406 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.31D-08 DEPred=-1.62D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.44D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00223 0.02384 0.06486 0.07264 0.08710 Eigenvalues --- 0.09852 0.10603 0.13173 0.13904 0.13904 Eigenvalues --- 0.15998 0.16412 0.17317 0.25000 0.25714 Eigenvalues --- 0.25767 0.25769 0.25777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.88937439D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16049 -0.19387 0.04669 -0.01683 0.00351 Iteration 1 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70419 0.00000 -0.00004 0.00002 -0.00002 4.70417 R2 4.70413 0.00000 0.00004 0.00000 0.00004 4.70418 R3 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R4 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R5 4.70417 0.00000 -0.00001 0.00001 0.00000 4.70417 R6 4.70417 0.00000 -0.00001 0.00001 0.00000 4.70418 R7 3.95610 0.00000 0.00000 0.00001 0.00001 3.95610 R8 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 A1 1.60105 0.00000 0.00000 0.00000 0.00000 1.60104 A2 1.91655 0.00000 0.00001 0.00000 0.00001 1.91657 A3 1.91653 0.00000 0.00001 0.00001 0.00003 1.91655 A4 1.91660 0.00000 -0.00001 -0.00001 -0.00003 1.91657 A5 1.91657 0.00000 -0.00001 0.00000 -0.00001 1.91656 A6 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A7 1.60104 0.00000 0.00000 0.00000 0.00000 1.60104 A8 1.91659 0.00000 0.00000 -0.00001 -0.00001 1.91659 A9 1.91653 0.00000 0.00001 0.00001 0.00002 1.91655 A10 1.91661 0.00000 -0.00001 -0.00001 -0.00003 1.91659 A11 1.91655 0.00000 -0.00001 0.00001 0.00000 1.91655 A12 2.12491 0.00000 0.00000 0.00001 0.00001 2.12492 A13 1.54054 0.00000 0.00001 0.00000 0.00001 1.54055 A14 1.54055 0.00000 -0.00001 0.00000 -0.00001 1.54055 D1 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 D2 1.95125 0.00000 -0.00004 0.00000 -0.00003 1.95122 D3 -1.95120 0.00000 -0.00001 0.00002 0.00000 -1.95120 D4 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 D5 -1.95121 0.00000 0.00002 -0.00002 0.00000 -1.95121 D6 1.95117 0.00000 0.00004 0.00000 0.00003 1.95120 D7 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 D8 -1.95127 0.00000 0.00004 0.00000 0.00004 -1.95123 D9 1.95118 0.00000 0.00002 -0.00001 0.00001 1.95119 D10 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 D11 1.95125 0.00000 -0.00002 0.00000 -0.00002 1.95123 D12 -1.95116 0.00000 -0.00003 0.00000 -0.00003 -1.95119 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000090 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.771931D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733488 0.000890 -0.001840 2 13 0 1.733330 0.001314 0.001067 3 35 0 0.001420 0.002353 -1.787031 4 35 0 -0.001576 -0.000155 1.786264 5 17 0 -2.752663 1.829536 -0.001419 6 17 0 -2.752181 -1.828025 -0.003984 7 17 0 2.752102 1.830181 0.003204 8 17 0 2.752452 -1.827366 0.000635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466819 0.000000 3 Br 2.489340 2.489339 0.000000 4 Br 2.489344 2.489343 3.573297 0.000000 5 Cl 2.093481 4.844227 3.756592 3.756602 0.000000 6 Cl 2.093483 4.844204 3.756576 3.756584 3.657562 7 Cl 4.844259 2.093479 3.756613 3.756617 5.504767 8 Cl 4.844191 2.093485 3.756568 3.756574 6.609027 6 7 8 6 Cl 0.000000 7 Cl 6.609058 0.000000 8 Cl 5.504636 3.657547 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 -1.733413 0.000010 0.000003 2 13 0 1.733406 0.000009 -0.000001 3 35 0 -0.000004 0.000004 -1.786645 4 35 0 0.000000 0.000010 1.786652 5 17 0 -2.752363 1.828781 -0.000007 6 17 0 -2.752331 -1.828781 0.000001 7 17 0 2.752404 1.828752 -0.000007 8 17 0 2.752304 -1.828796 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201323 0.2991181 0.2928727 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0240367645 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rrl12\3rd Year Chemistry\Computational Lab\Lewis Acids.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632551 A.U. after 6 cycles NFock= 6 Conv=0.37D-09 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000000053 -0.000001186 0.000000082 2 13 0.000000612 -0.000002858 0.000000144 3 35 0.000000107 0.000000966 -0.000000406 4 35 -0.000000081 0.000000964 -0.000000222 5 17 0.000000086 0.000000254 0.000000150 6 17 -0.000000114 0.000000357 0.000000131 7 17 -0.000000499 0.000001045 0.000000050 8 17 -0.000000057 0.000000458 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000000761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001305 RMS 0.000000570 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.81D-10 DEPred=-2.77D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.02D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00224 0.02323 0.06332 0.07227 0.08510 Eigenvalues --- 0.08830 0.10442 0.10840 0.13904 0.13904 Eigenvalues --- 0.15646 0.16034 0.17285 0.24977 0.25568 Eigenvalues --- 0.25728 0.25767 0.25831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.46178761D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.64613 -0.71672 0.08141 -0.01318 0.00236 Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70417 0.00000 0.00001 -0.00001 0.00000 4.70418 R2 4.70418 0.00000 0.00000 0.00000 0.00000 4.70418 R3 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R4 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R5 4.70417 0.00000 0.00001 0.00000 0.00000 4.70417 R6 4.70418 0.00000 0.00000 0.00000 0.00000 4.70418 R7 3.95610 0.00000 0.00000 0.00000 0.00000 3.95611 R8 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 A1 1.60104 0.00000 0.00000 0.00000 0.00000 1.60104 A2 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A3 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A4 1.91657 0.00000 -0.00001 0.00000 -0.00001 1.91656 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A7 1.60104 0.00000 0.00000 0.00000 0.00000 1.60104 A8 1.91659 0.00000 -0.00001 -0.00001 -0.00001 1.91657 A9 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A10 1.91659 0.00000 -0.00001 0.00000 -0.00002 1.91657 A11 1.91655 0.00000 0.00000 0.00001 0.00001 1.91656 A12 2.12492 0.00000 0.00000 0.00000 0.00001 2.12493 A13 1.54055 0.00000 0.00000 0.00000 0.00000 1.54055 A14 1.54055 0.00000 0.00000 0.00000 0.00000 1.54055 D1 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D2 1.95122 0.00000 0.00000 0.00000 0.00000 1.95121 D3 -1.95120 0.00000 0.00001 -0.00001 0.00000 -1.95120 D4 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D5 -1.95121 0.00000 -0.00001 0.00001 0.00000 -1.95121 D6 1.95120 0.00000 0.00000 0.00000 0.00000 1.95120 D7 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 -1.95123 0.00000 0.00001 0.00001 0.00002 -1.95122 D9 1.95119 0.00000 0.00000 0.00001 0.00000 1.95120 D10 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D11 1.95123 0.00000 0.00000 -0.00001 -0.00001 1.95122 D12 -1.95119 0.00000 0.00000 -0.00001 -0.00001 -1.95120 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000050 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-5.500020D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0935 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0935 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0935 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.733 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8112 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8104 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8115 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.8106 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7499 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.733 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8123 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.81 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8123 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8102 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7491 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2671 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2669 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.7964 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -111.7956 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0001 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.7962 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 111.7954 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0001 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -111.7975 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 111.7951 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 111.7975 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -111.795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733488 0.000890 -0.001840 2 13 0 1.733330 0.001314 0.001067 3 35 0 0.001420 0.002353 -1.787031 4 35 0 -0.001576 -0.000155 1.786264 5 17 0 -2.752663 1.829536 -0.001419 6 17 0 -2.752181 -1.828025 -0.003984 7 17 0 2.752102 1.830181 0.003204 8 17 0 2.752452 -1.827366 0.000635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466819 0.000000 3 Br 2.489340 2.489339 0.000000 4 Br 2.489344 2.489343 3.573297 0.000000 5 Cl 2.093481 4.844227 3.756592 3.756602 0.000000 6 Cl 2.093483 4.844204 3.756576 3.756584 3.657562 7 Cl 4.844259 2.093479 3.756613 3.756617 5.504767 8 Cl 4.844191 2.093485 3.756568 3.756574 6.609027 6 7 8 6 Cl 0.000000 7 Cl 6.609058 0.000000 8 Cl 5.504636 3.657547 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 -1.733413 0.000010 0.000003 2 13 0 1.733406 0.000009 -0.000001 3 35 0 -0.000004 0.000004 -1.786645 4 35 0 0.000000 0.000010 1.786652 5 17 0 -2.752363 1.828781 -0.000007 6 17 0 -2.752331 -1.828781 0.000001 7 17 0 2.752404 1.828752 -0.000007 8 17 0 2.752304 -1.828796 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201323 0.2991181 0.2928727 ********************************************************************** 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) 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) (A) (A) (A) (A) (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 -- -101.53735-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15907 -9.47113 -9.47111 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06248 -0.03018 0.01474 0.01664 Alpha virt. eigenvalues -- 0.02758 0.02919 0.04714 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34781 0.41250 0.43198 Alpha virt. eigenvalues -- 0.43428 0.43576 0.45081 0.45511 0.46128 Alpha virt. eigenvalues -- 0.48470 0.50126 0.50687 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57299 0.59707 0.60596 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62567 0.62890 0.64003 0.67432 Alpha virt. eigenvalues -- 0.68132 0.68425 0.79571 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89332 0.90276 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98986 1.01984 1.20465 Alpha virt. eigenvalues -- 1.21258 1.27167 1.27696 19.05616 19.81306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303471 -0.036925 0.213340 0.213340 0.412312 0.412312 2 Al -0.036925 11.303471 0.213340 0.213340 -0.004220 -0.004220 3 Br 0.213340 0.213340 6.815809 -0.047314 -0.017817 -0.017817 4 Br 0.213340 0.213340 -0.047314 6.815812 -0.017816 -0.017817 5 Cl 0.412312 -0.004220 -0.017817 -0.017816 16.828141 -0.017307 6 Cl 0.412312 -0.004220 -0.017817 -0.017817 -0.017307 16.828145 7 Cl -0.004220 0.412313 -0.017816 -0.017815 0.000047 -0.000001 8 Cl -0.004220 0.412311 -0.017818 -0.017818 -0.000001 0.000047 7 8 1 Al -0.004220 -0.004220 2 Al 0.412313 0.412311 3 Br -0.017816 -0.017818 4 Br -0.017815 -0.017818 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828137 -0.017308 8 Cl -0.017308 16.828150 Mulliken charges: 1 1 Al 0.490591 2 Al 0.490590 3 Br -0.123909 4 Br -0.123911 5 Cl -0.183339 6 Cl -0.183341 7 Cl -0.183337 8 Cl -0.183344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490591 2 Al 0.490590 3 Br -0.123909 4 Br -0.123911 5 Cl -0.183339 6 Cl -0.183341 7 Cl -0.183337 8 Cl -0.183344 Electronic spatial extent (au): = 3338.6340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7096 YY= -114.1696 ZZ= -104.1847 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3550 YY= -2.8149 ZZ= 7.1699 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= 0.0007 ZZZ= 0.0001 XYY= -0.0001 XXY= 0.0005 XXZ= 0.0002 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.4149 YYYY= -1154.9642 ZZZZ= -708.5819 XXXY= 0.0010 XXXZ= 0.0003 YYYX= 0.0010 YYYZ= 0.0003 ZZZX= 0.0002 ZZZY= 0.0004 XXYY= -710.2116 XXZZ= -580.3472 YYZZ= -317.4706 XXYZ= 0.0002 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 7.500240367645D+02 E-N=-7.084723137978D+03 KE= 2.329846181633D+03 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|Gen|Al2Br2Cl4|RRL12|17-Nov- 2014|0||# opt=tight b3lyp/gen geom=connectivity integral=grid=ultrafin e pseudo=read scf=conver=9||Title Card Required||0,1|Al,-1.733487874,0 .0008904255,-0.0018400345|Al,1.7333299628,0.0013137256,0.0010674219|Br ,0.0014199978,0.0023529751,-1.7870310487|Br,-0.0015762096,-0.000154784 ,1.786263747|Cl,-2.7526630397,1.8295360864,-0.0014190994|Cl,-2.7521810 43,-1.8280250597,-0.0039837386|Cl,2.7521017115,1.8301805834,0.00320371 22|Cl,2.7524524943,-1.8273659523,0.0006350399||Version=EM64W-G09RevD.0 1|State=1-A|HF=-2352.4063255|RMSD=3.684e-010|RMSF=7.606e-007|Dipole=-0 .000024,0.0000673,0.0000043|Quadrupole=-3.2378269,-2.0928366,5.3306635 ,-0.0000234,-0.0072041,-0.0052101|PG=C01 [X(Al2Br2Cl4)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:51:23 2014.