Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1940. 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 03-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=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; --------------------- isomer 1 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.61307 0.42037 -0.00031 Al 1.61333 0.42038 0.00046 Cl 2.47987 2.3292 0.00014 Cl -2.83378 -1.45779 0.00024 Br -0.00003 0.33148 -1.63413 Br -0.00003 0.33195 1.63399 Cl -2.53927 2.45992 -0.00034 Cl 2.83378 -1.45794 -0.00013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.24 estimate D2E/DX2 ! ! R2 R(1,5) 2.2976 estimate D2E/DX2 ! ! R3 R(1,6) 2.298 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.0963 estimate D2E/DX2 ! ! R6 R(2,5) 2.2984 estimate D2E/DX2 ! ! R7 R(2,6) 2.2976 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(4,1,5) 110.5069 estimate D2E/DX2 ! ! A2 A(4,1,6) 110.493 estimate D2E/DX2 ! ! A3 A(4,1,7) 122.5544 estimate D2E/DX2 ! ! A4 A(5,1,6) 90.6553 estimate D2E/DX2 ! ! A5 A(5,1,7) 108.9956 estimate D2E/DX2 ! ! A6 A(6,1,7) 108.9829 estimate D2E/DX2 ! ! A7 A(3,2,5) 108.9819 estimate D2E/DX2 ! ! A8 A(3,2,6) 108.9904 estimate D2E/DX2 ! ! A9 A(3,2,8) 122.5694 estimate D2E/DX2 ! ! A10 A(5,2,6) 90.6443 estimate D2E/DX2 ! ! A11 A(5,2,8) 110.4769 estimate D2E/DX2 ! ! A12 A(6,2,8) 110.5175 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.1741 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.1851 estimate D2E/DX2 ! ! D1 D(4,1,5,2) -116.6338 estimate D2E/DX2 ! ! D2 D(6,1,5,2) -4.4189 estimate D2E/DX2 ! ! D3 D(7,1,5,2) 105.9449 estimate D2E/DX2 ! ! D4 D(4,1,6,2) 116.648 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 4.4204 estimate D2E/DX2 ! ! D6 D(7,1,6,2) -105.9552 estimate D2E/DX2 ! ! D7 D(3,2,5,1) -105.9463 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 4.4195 estimate D2E/DX2 ! ! D9 D(8,2,5,1) 116.6515 estimate D2E/DX2 ! ! D10 D(3,2,6,1) 105.9391 estimate D2E/DX2 ! ! D11 D(5,2,6,1) -4.4189 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -116.6136 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 -1.613068 0.420370 -0.000308 2 13 0 1.613325 0.420379 0.000461 3 17 0 2.479866 2.329201 0.000144 4 17 0 -2.833777 -1.457786 0.000239 5 35 0 -0.000025 0.331483 -1.634127 6 35 0 -0.000027 0.331947 1.633991 7 17 0 -2.539266 2.459918 -0.000341 8 17 0 2.833780 -1.457942 -0.000135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226393 0.000000 3 Cl 4.516165 2.096305 0.000000 4 Cl 2.240000 4.827444 6.525034 0.000000 5 Br 2.297645 2.298408 3.579327 3.728644 0.000000 6 Br 2.297967 2.297639 3.578875 3.728596 3.268118 7 Cl 2.240000 4.626417 5.020834 3.928759 3.694217 8 Cl 4.827267 2.240000 3.803644 5.667556 3.728595 6 7 8 6 Br 0.000000 7 Cl 3.694190 0.000000 8 Cl 3.728878 6.649755 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 1.606863 -0.022470 0.000196 2 13 0 -1.618509 0.058677 -0.000392 3 17 0 -2.436772 1.988687 0.000460 4 17 0 2.779953 -1.930731 -0.000898 5 35 0 -0.007823 -0.071182 1.634083 6 35 0 -0.007973 -0.069882 -1.634035 7 17 0 2.584060 1.993140 0.000695 8 17 0 -2.885814 -1.788358 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5366416 0.3230485 0.3038494 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1824.4227156164 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= 174 RedAO= T EigKep= 6.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=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=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.51385237 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0053 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.99933-482.99910-101.55490-101.54813-101.54613 Alpha occ. eigenvalues -- -101.54559 -61.96327 -61.96112 -56.47814 -56.47783 Alpha occ. eigenvalues -- -56.47733 -56.47724 -56.47628 -56.47594 -56.18305 Alpha occ. eigenvalues -- -56.17449 -9.47356 -9.46457 -9.46264 -9.46210 Alpha occ. eigenvalues -- -8.67230 -8.67164 -7.23392 -7.22930 -7.22912 Alpha occ. eigenvalues -- -7.22548 -7.22352 -7.22292 -7.22030 -7.22014 Alpha occ. eigenvalues -- -7.21836 -7.21823 -7.21788 -7.21769 -6.61884 Alpha occ. eigenvalues -- -6.61879 -6.61731 -6.61727 -6.61271 -6.61266 Alpha occ. eigenvalues -- -4.25889 -4.25287 -2.81396 -2.81280 -2.81034 Alpha occ. eigenvalues -- -2.80777 -2.80666 -2.80434 -2.73663 -2.73658 Alpha occ. eigenvalues -- -2.73643 -2.73639 -2.73263 -2.73258 -2.73144 Alpha occ. eigenvalues -- -2.73139 -2.73063 -2.73058 -0.88680 -0.85329 Alpha occ. eigenvalues -- -0.83520 -0.81737 -0.81275 -0.81179 -0.51526 Alpha occ. eigenvalues -- -0.50778 -0.45822 -0.43088 -0.42212 -0.39890 Alpha occ. eigenvalues -- -0.39728 -0.38986 -0.38625 -0.36910 -0.35087 Alpha occ. eigenvalues -- -0.35049 -0.33972 -0.33810 -0.33399 -0.33030 Alpha occ. eigenvalues -- -0.32897 -0.32589 Alpha virt. eigenvalues -- -0.07238 -0.04945 -0.03680 0.00057 0.02159 Alpha virt. eigenvalues -- 0.02584 0.02974 0.03931 0.07537 0.09464 Alpha virt. eigenvalues -- 0.12922 0.13160 0.13480 0.13889 0.17258 Alpha virt. eigenvalues -- 0.18976 0.20251 0.22613 0.29937 0.30028 Alpha virt. eigenvalues -- 0.31671 0.32356 0.32727 0.33727 0.35161 Alpha virt. eigenvalues -- 0.36185 0.37918 0.39987 0.41722 0.42108 Alpha virt. eigenvalues -- 0.42997 0.43615 0.46807 0.47973 0.48957 Alpha virt. eigenvalues -- 0.49659 0.49715 0.51180 0.52995 0.54818 Alpha virt. eigenvalues -- 0.55417 0.56922 0.57608 0.59292 0.59496 Alpha virt. eigenvalues -- 0.60129 0.60335 0.60883 0.61491 0.64225 Alpha virt. eigenvalues -- 0.65854 0.68210 0.69291 0.71548 0.72226 Alpha virt. eigenvalues -- 0.74767 0.84889 0.85408 0.86211 0.86533 Alpha virt. eigenvalues -- 0.86710 0.86739 0.86744 0.86768 0.89901 Alpha virt. eigenvalues -- 0.90757 0.91445 0.91745 0.92651 0.92915 Alpha virt. eigenvalues -- 0.94056 0.94358 0.96331 0.98460 1.04002 Alpha virt. eigenvalues -- 1.04256 1.16262 1.18115 1.19517 1.25662 Alpha virt. eigenvalues -- 1.59930 1.73577 2.02784 2.04857 4.25491 Alpha virt. eigenvalues -- 4.26832 4.27781 4.28864 8.67735 8.81103 Alpha virt. eigenvalues -- 76.19140 78.41229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.218114 -0.006814 -0.003613 0.372169 0.249948 0.249711 2 Al -0.006814 11.236595 0.416359 -0.003617 0.249379 0.249724 3 Cl -0.003613 0.416359 16.841252 -0.000004 -0.023770 -0.023795 4 Cl 0.372169 -0.003617 -0.000004 16.952985 -0.017863 -0.017861 5 Br 0.249948 0.249379 -0.023770 -0.017863 34.648524 -0.063105 6 Br 0.249711 0.249724 -0.023795 -0.017861 -0.063105 34.648219 7 Cl 0.371018 -0.003517 -0.000031 -0.010757 -0.019385 -0.019380 8 Cl -0.003549 0.375158 -0.013075 0.000007 -0.017891 -0.017879 7 8 1 Al 0.371018 -0.003549 2 Al -0.003517 0.375158 3 Cl -0.000031 -0.013075 4 Cl -0.010757 0.000007 5 Br -0.019385 -0.017891 6 Br -0.019380 -0.017879 7 Cl 16.961142 -0.000003 8 Cl -0.000003 16.958040 Mulliken charges: 1 1 Al 0.553017 2 Al 0.486733 3 Cl -0.193323 4 Cl -0.275060 5 Br -0.005837 6 Br -0.005634 7 Cl -0.279089 8 Cl -0.280807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.553017 2 Al 0.486733 3 Cl -0.193323 4 Cl -0.275060 5 Br -0.005837 6 Br -0.005634 7 Cl -0.279089 8 Cl -0.280807 Electronic spatial extent (au): = 3817.0936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3751 Y= 0.1083 Z= -0.0014 Tot= 0.3904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.1716 YY= -124.0264 ZZ= -103.4309 XY= -1.5949 XZ= 0.0036 YZ= -0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6286 YY= -5.4834 ZZ= 15.1120 XY= -1.5949 XZ= 0.0036 YZ= -0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5513 YYY= -2.5503 ZZZ= -0.0031 XYY= -3.8969 XXY= 5.2689 XXZ= 0.0005 XZZ= -0.8849 YZZ= -1.3395 YYZ= 0.0014 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2901.7153 YYYY= -1293.9811 ZZZZ= -658.8101 XXXY= -15.7813 XXXZ= 0.0208 YYYX= -5.5796 YYYZ= -0.0562 ZZZX= 0.0053 ZZZY= -0.0776 XXYY= -734.0125 XXZZ= -557.3814 YYZZ= -334.8813 XXYZ= -0.0457 YYXZ= -0.0059 ZZXY= -1.5940 N-N= 1.824422715616D+03 E-N=-2.144167247677D+04 KE= 7.430022770170D+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 -0.059563135 0.004310335 0.000026259 2 13 0.047971910 -0.023140572 -0.000116282 3 17 0.003986847 -0.000047912 -0.000000408 4 17 0.016700981 0.029186011 -0.000007666 5 35 -0.001577931 -0.003771618 -0.044560115 6 35 -0.001707147 -0.003772871 0.044640054 7 17 0.011120580 -0.030888310 0.000001773 8 17 -0.016932103 0.028124936 0.000016385 ------------------------------------------------------------------- Cartesian Forces: Max 0.059563135 RMS 0.023907338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033572803 RMS 0.014031255 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 --- 0.01603 0.10835 0.10856 0.10882 0.12068 Eigenvalues --- 0.12154 0.14188 0.14192 0.14334 0.14339 Eigenvalues --- 0.16551 0.17088 0.17088 0.17088 0.17271 Eigenvalues --- 0.18020 0.25000 0.25544 RFO step: Lambda=-3.81252243D-02 EMin= 1.60318545D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.04773632 RMS(Int)= 0.00022814 Iteration 2 RMS(Cart)= 0.00050639 RMS(Int)= 0.00005192 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03357 0.00000 -0.10218 -0.10218 4.13080 R2 4.34192 0.02662 0.00000 0.11575 0.11574 4.45766 R3 4.34253 0.02659 0.00000 0.11564 0.11563 4.45816 R4 4.23299 -0.03272 0.00000 -0.09959 -0.09959 4.13339 R5 3.96144 0.00160 0.00000 0.00348 0.00348 3.96492 R6 4.34336 0.02862 0.00000 0.12395 0.12395 4.46731 R7 4.34191 0.02876 0.00000 0.12437 0.12438 4.46629 R8 4.23299 -0.03281 0.00000 -0.09986 -0.09986 4.13313 A1 1.92871 -0.00098 0.00000 -0.00077 -0.00083 1.92788 A2 1.92847 -0.00098 0.00000 -0.00077 -0.00083 1.92763 A3 2.13898 -0.00453 0.00000 -0.01611 -0.01613 2.12285 A4 1.58223 0.00764 0.00000 0.01995 0.01990 1.60213 A5 1.90233 0.00119 0.00000 0.00411 0.00404 1.90637 A6 1.90211 0.00118 0.00000 0.00410 0.00403 1.90614 A7 1.90209 0.00234 0.00000 0.00894 0.00881 1.91091 A8 1.90224 0.00235 0.00000 0.00894 0.00882 1.91106 A9 2.13924 -0.00455 0.00000 -0.01558 -0.01559 2.12365 A10 1.58204 0.00667 0.00000 0.01601 0.01599 1.59803 A11 1.92818 -0.00175 0.00000 -0.00442 -0.00442 1.92376 A12 1.92890 -0.00177 0.00000 -0.00450 -0.00451 1.92438 A13 1.55638 -0.00722 0.00000 -0.01806 -0.01802 1.53836 A14 1.55657 -0.00725 0.00000 -0.01814 -0.01810 1.53847 D1 -2.03564 -0.00296 0.00000 -0.00879 -0.00882 -2.04447 D2 -0.07712 -0.00105 0.00000 -0.00160 -0.00166 -0.07878 D3 1.84909 0.00321 0.00000 0.01076 0.01080 1.85989 D4 2.03589 0.00296 0.00000 0.00878 0.00882 2.04471 D5 0.07715 0.00105 0.00000 0.00159 0.00165 0.07880 D6 -1.84927 -0.00321 0.00000 -0.01077 -0.01082 -1.86008 D7 -1.84911 -0.00429 0.00000 -0.01528 -0.01538 -1.86449 D8 0.07714 0.00102 0.00000 0.00144 0.00149 0.07863 D9 2.03595 0.00153 0.00000 0.00238 0.00239 2.03834 D10 1.84899 0.00429 0.00000 0.01528 0.01538 1.86437 D11 -0.07712 -0.00102 0.00000 -0.00144 -0.00149 -0.07862 D12 -2.03529 -0.00156 0.00000 -0.00247 -0.00248 -2.03777 Item Value Threshold Converged? Maximum Force 0.033573 0.000450 NO RMS Force 0.014031 0.000300 NO Maximum Displacement 0.113358 0.001800 NO RMS Displacement 0.047605 0.001200 NO Predicted change in Energy=-1.827181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.644296 0.418155 -0.000289 2 13 0 1.640692 0.418063 0.000394 3 17 0 2.539094 2.314134 0.000084 4 17 0 -2.847140 -1.407069 0.000200 5 35 0 -0.005122 0.324959 -1.694044 6 35 0 -0.005247 0.325398 1.693977 7 17 0 -2.568149 2.400771 -0.000303 8 17 0 2.830978 -1.416842 -0.000096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.284988 0.000000 3 Cl 4.592983 2.098145 0.000000 4 Cl 2.185927 4.844765 6.546669 0.000000 5 Br 2.358895 2.363999 3.646906 3.734628 0.000000 6 Br 2.359158 2.363457 3.646645 3.734526 3.388021 7 Cl 2.187297 4.652470 5.107978 3.818047 3.707676 8 Cl 4.836868 2.187157 3.742376 5.678126 3.734541 6 7 8 6 Br 0.000000 7 Cl 3.707591 0.000000 8 Cl 3.734897 6.612469 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 1.637186 -0.006599 0.000226 2 13 0 -1.647461 0.040772 -0.000353 3 17 0 -2.518374 1.949625 0.000700 4 17 0 2.813533 -1.849012 -0.000989 5 35 0 -0.003119 -0.076742 1.693997 6 35 0 -0.003077 -0.075025 -1.694024 7 17 0 2.589588 1.962461 0.000959 8 17 0 -2.864133 -1.776744 -0.000518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311801 0.3122623 0.3037149 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1805.5444452507 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= 174 RedAO= T EigKep= 6.52D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000060 0.000016 -0.005360 Ang= -0.61 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53271897 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0053 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 -0.035622778 0.002989804 0.000015380 2 13 0.026422991 -0.016671634 -0.000062827 3 17 0.002030178 -0.000548514 0.000001328 4 17 0.011811581 0.020051034 -0.000006243 5 35 -0.000355319 -0.001988147 -0.020564073 6 35 -0.000410932 -0.001991985 0.020603960 7 17 0.008031709 -0.021498701 -0.000000447 8 17 -0.011907430 0.019658143 0.000012922 ------------------------------------------------------------------- Cartesian Forces: Max 0.035622778 RMS 0.014009782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023241946 RMS 0.008308895 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= -1.89D-02 DEPred=-1.83D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0432D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01604 0.10639 0.10838 0.11107 0.12042 Eigenvalues --- 0.12055 0.14358 0.14447 0.14477 0.14524 Eigenvalues --- 0.14603 0.16599 0.17069 0.17088 0.17094 Eigenvalues --- 0.17895 0.25317 0.25567 RFO step: Lambda=-3.44793909D-03 EMin= 1.60387373D-02 Quartic linear search produced a step of 1.48352. Iteration 1 RMS(Cart)= 0.07471537 RMS(Int)= 0.00745911 Iteration 2 RMS(Cart)= 0.00740404 RMS(Int)= 0.00016461 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00016458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13080 -0.02324 -0.15159 -0.07438 -0.22597 3.90484 R2 4.45766 0.01282 0.17171 -0.02840 0.14330 4.60097 R3 4.45816 0.01280 0.17154 -0.02832 0.14322 4.60138 R4 4.13339 -0.02288 -0.14775 -0.07571 -0.22346 3.90993 R5 3.96492 0.00037 0.00516 -0.00476 0.00040 3.96532 R6 4.46731 0.01325 0.18388 -0.04071 0.14318 4.61049 R7 4.46629 0.01331 0.18452 -0.04086 0.14366 4.60994 R8 4.13313 -0.02297 -0.14814 -0.07637 -0.22451 3.90861 A1 1.92788 -0.00029 -0.00123 0.00137 0.00000 1.92788 A2 1.92763 -0.00029 -0.00124 0.00144 0.00006 1.92770 A3 2.12285 -0.00292 -0.02393 -0.00417 -0.02813 2.09472 A4 1.60213 0.00270 0.02952 -0.01537 0.01399 1.61612 A5 1.90637 0.00118 0.00599 0.00701 0.01275 1.91912 A6 1.90614 0.00118 0.00597 0.00707 0.01280 1.91893 A7 1.91091 0.00152 0.01307 0.00236 0.01505 1.92596 A8 1.91106 0.00152 0.01308 0.00229 0.01499 1.92604 A9 2.12365 -0.00265 -0.02313 -0.00127 -0.02438 2.09927 A10 1.59803 0.00248 0.02372 -0.00961 0.01399 1.61202 A11 1.92376 -0.00071 -0.00656 0.00216 -0.00443 1.91933 A12 1.92438 -0.00073 -0.00669 0.00198 -0.00474 1.91964 A13 1.53836 -0.00264 -0.02674 0.01271 -0.01391 1.52445 A14 1.53847 -0.00265 -0.02685 0.01273 -0.01400 1.52447 D1 -2.04447 -0.00140 -0.01309 0.00766 -0.00552 -2.04999 D2 -0.07878 -0.00065 -0.00246 0.00307 0.00043 -0.07835 D3 1.85989 0.00186 0.01603 0.00591 0.02212 1.88201 D4 2.04471 0.00140 0.01308 -0.00772 0.00546 2.05017 D5 0.07880 0.00065 0.00245 -0.00307 -0.00044 0.07836 D6 -1.86008 -0.00185 -0.01605 -0.00585 -0.02208 -1.88216 D7 -1.86449 -0.00222 -0.02282 -0.00192 -0.02504 -1.88953 D8 0.07863 0.00064 0.00221 -0.00283 -0.00044 0.07819 D9 2.03834 0.00073 0.00354 -0.00423 -0.00066 2.03768 D10 1.86437 0.00222 0.02282 0.00199 0.02510 1.88947 D11 -0.07862 -0.00064 -0.00222 0.00283 0.00043 -0.07818 D12 -2.03777 -0.00076 -0.00368 0.00408 0.00037 -2.03740 Item Value Threshold Converged? Maximum Force 0.023242 0.000450 NO RMS Force 0.008309 0.000300 NO Maximum Displacement 0.241226 0.001800 NO RMS Displacement 0.079110 0.001200 NO Predicted change in Energy=-1.028257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.690509 0.416810 -0.000233 2 13 0 1.675474 0.408704 0.000229 3 17 0 2.629890 2.277442 0.000021 4 17 0 -2.839148 -1.300872 0.000105 5 35 0 -0.011153 0.317258 -1.760276 6 35 0 -0.011269 0.317602 1.760243 7 17 0 -2.604329 2.273120 -0.000242 8 17 0 2.791852 -1.332493 0.000076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.365993 0.000000 3 Cl 4.704019 2.098354 0.000000 4 Cl 2.066351 4.827470 6.535649 0.000000 5 Br 2.434727 2.439765 3.730425 3.703356 0.000000 6 Br 2.434946 2.439477 3.730291 3.703302 3.520518 7 Cl 2.069047 4.668271 5.234220 3.581698 3.694276 8 Cl 4.811613 2.068349 3.613567 5.631090 3.698291 6 7 8 6 Br 0.000000 7 Cl 3.694227 0.000000 8 Cl 3.698444 6.489932 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 1.682238 0.020736 0.000215 2 13 0 -1.683719 0.005456 -0.000165 3 17 0 -2.642116 1.872148 0.005059 4 17 0 2.834537 -1.694487 -0.004741 5 35 0 0.003163 -0.087091 1.760038 6 35 0 0.003149 -0.077354 -1.760467 7 17 0 2.592099 1.878983 0.005148 8 17 0 -2.796384 -1.738111 -0.004621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5363764 0.3082572 0.3016503 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1797.6447807775 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001141 0.000008 -0.008276 Ang= -0.96 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54165088 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.008484975 0.000429579 0.000008306 2 13 -0.005062010 0.007746031 -0.000016982 3 17 0.000005580 0.000599906 0.000000268 4 17 -0.006157757 -0.009985000 0.000000269 5 35 0.000769478 0.000167947 0.000048706 6 35 0.000753520 0.000164786 -0.000041629 7 17 -0.004727957 0.009878426 -0.000001750 8 17 0.005934172 -0.009001673 0.000002812 ------------------------------------------------------------------- Cartesian Forces: Max 0.009985000 RMS 0.004713383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011723218 RMS 0.003363755 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 DE= -8.93D-03 DEPred=-1.03D-02 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 8.4853D-01 1.4662D+00 Trust test= 8.69D-01 RLast= 4.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01603 0.10295 0.10802 0.10840 0.11958 Eigenvalues --- 0.12033 0.14683 0.14724 0.14737 0.14792 Eigenvalues --- 0.16251 0.16657 0.17085 0.17088 0.17625 Eigenvalues --- 0.17764 0.25346 0.25561 RFO step: Lambda=-6.02973447D-04 EMin= 1.60283440D-02 Quartic linear search produced a step of -0.21073. Iteration 1 RMS(Cart)= 0.02047518 RMS(Int)= 0.00003827 Iteration 2 RMS(Cart)= 0.00006671 RMS(Int)= 0.00001703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90484 0.01172 0.04762 0.01685 0.06446 3.96930 R2 4.60097 0.00104 -0.03020 0.03321 0.00301 4.60398 R3 4.60138 0.00103 -0.03018 0.03314 0.00296 4.60434 R4 3.90993 0.01095 0.04709 0.01369 0.06078 3.97071 R5 3.96532 0.00054 -0.00008 0.00167 0.00159 3.96691 R6 4.61049 0.00005 -0.03017 0.02647 -0.00370 4.60678 R7 4.60994 0.00006 -0.03027 0.02667 -0.00361 4.60633 R8 3.90861 0.01078 0.04731 0.01273 0.06004 3.96866 A1 1.92788 0.00002 0.00000 -0.00098 -0.00099 1.92690 A2 1.92770 0.00003 -0.00001 -0.00095 -0.00096 1.92673 A3 2.09472 0.00049 0.00593 -0.00150 0.00442 2.09914 A4 1.61612 -0.00145 -0.00295 -0.00349 -0.00642 1.60970 A5 1.91912 0.00022 -0.00269 0.00326 0.00060 1.91972 A6 1.91893 0.00022 -0.00270 0.00329 0.00063 1.91956 A7 1.92596 -0.00014 -0.00317 0.00077 -0.00237 1.92359 A8 1.92604 -0.00014 -0.00316 0.00075 -0.00237 1.92367 A9 2.09927 0.00011 0.00514 -0.00312 0.00202 2.10129 A10 1.61202 -0.00100 -0.00295 -0.00046 -0.00340 1.60861 A11 1.91933 0.00046 0.00093 0.00146 0.00240 1.92174 A12 1.91964 0.00045 0.00100 0.00135 0.00236 1.92201 A13 1.52445 0.00124 0.00293 0.00237 0.00529 1.52974 A14 1.52447 0.00124 0.00295 0.00235 0.00528 1.52975 D1 -2.04999 0.00074 0.00116 0.00775 0.00892 -2.04107 D2 -0.07835 0.00015 -0.00009 0.00504 0.00497 -0.07338 D3 1.88201 -0.00016 -0.00466 0.00781 0.00313 1.88514 D4 2.05017 -0.00074 -0.00115 -0.00779 -0.00894 2.04123 D5 0.07836 -0.00015 0.00009 -0.00504 -0.00497 0.07339 D6 -1.88216 0.00016 0.00465 -0.00779 -0.00311 -1.88527 D7 -1.88953 0.00047 0.00528 -0.00569 -0.00038 -1.88992 D8 0.07819 -0.00014 0.00009 -0.00491 -0.00484 0.07335 D9 2.03768 0.00003 0.00014 -0.00335 -0.00322 2.03446 D10 1.88947 -0.00047 -0.00529 0.00570 0.00038 1.88985 D11 -0.07818 0.00014 -0.00009 0.00491 0.00484 -0.07334 D12 -2.03740 -0.00004 -0.00008 0.00325 0.00318 -2.03421 Item Value Threshold Converged? Maximum Force 0.011723 0.000450 NO RMS Force 0.003364 0.000300 NO Maximum Displacement 0.061495 0.001800 NO RMS Displacement 0.020482 0.001200 NO Predicted change in Energy=-1.133652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.694183 0.420570 -0.000214 2 13 0 1.680852 0.411075 0.000209 3 17 0 2.634273 2.281266 0.000004 4 17 0 -2.849814 -1.333414 0.000091 5 35 0 -0.007768 0.326291 -1.755999 6 35 0 -0.007898 0.326619 1.755978 7 17 0 -2.626766 2.303486 -0.000241 8 17 0 2.812112 -1.358323 0.000095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.375049 0.000000 3 Cl 4.711446 2.099196 0.000000 4 Cl 2.100463 4.854913 6.568191 0.000000 5 Br 2.436322 2.437805 3.726373 3.730376 0.000000 6 Br 2.436512 2.437567 3.726279 3.730327 3.511977 7 Cl 2.101210 4.704976 5.261087 3.643733 3.721711 8 Cl 4.844704 2.100124 3.643931 5.661982 3.724717 6 7 8 6 Br 0.000000 7 Cl 3.721663 0.000000 8 Cl 3.724864 6.556695 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 1.686700 0.014337 0.000157 2 13 0 -1.688349 0.014331 -0.000152 3 17 0 -2.636509 1.887193 0.001407 4 17 0 2.837396 -1.742887 -0.001429 5 35 0 0.000086 -0.076440 1.755935 6 35 0 0.000098 -0.073632 -1.756040 7 17 0 2.624573 1.894624 0.001481 8 17 0 -2.824578 -1.751880 -0.001247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5313085 0.3039595 0.2999580 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1789.6035905789 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000981 -0.000002 0.002483 Ang= 0.31 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54265299 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0053 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 -0.001140757 0.000391769 0.000009161 2 13 0.000610346 -0.000296619 -0.000014895 3 17 0.000026267 -0.000110152 0.000000513 4 17 0.000347808 0.000342313 -0.000001561 5 35 0.000080706 -0.000021754 -0.000061752 6 35 0.000067870 -0.000024481 0.000066854 7 17 0.000101844 -0.000550823 -0.000001453 8 17 -0.000094083 0.000269746 0.000003133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140757 RMS 0.000328029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538811 RMS 0.000236375 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.00D-03 DEPred=-1.13D-03 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.4270D+00 3.2802D-01 Trust test= 8.84D-01 RLast= 1.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01591 0.10244 0.10841 0.10960 0.11970 Eigenvalues --- 0.12058 0.14649 0.14653 0.14664 0.14698 Eigenvalues --- 0.16338 0.16754 0.17069 0.17088 0.17781 Eigenvalues --- 0.18927 0.25261 0.25589 RFO step: Lambda=-1.15028157D-05 EMin= 1.59052829D-02 Quartic linear search produced a step of -0.03257. Iteration 1 RMS(Cart)= 0.00523413 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96930 -0.00048 -0.00210 -0.00046 -0.00256 3.96674 R2 4.60398 0.00029 -0.00010 0.00333 0.00323 4.60721 R3 4.60434 0.00028 -0.00010 0.00325 0.00316 4.60750 R4 3.97071 -0.00054 -0.00198 -0.00102 -0.00300 3.96771 R5 3.96691 -0.00009 -0.00005 -0.00024 -0.00030 3.96661 R6 4.60678 0.00018 0.00012 0.00191 0.00203 4.60881 R7 4.60633 0.00019 0.00012 0.00204 0.00215 4.60849 R8 3.96866 -0.00028 -0.00196 0.00042 -0.00153 3.96713 A1 1.92690 -0.00005 0.00003 -0.00089 -0.00086 1.92604 A2 1.92673 -0.00005 0.00003 -0.00085 -0.00082 1.92591 A3 2.09914 -0.00006 -0.00014 0.00010 -0.00004 2.09910 A4 1.60970 -0.00044 0.00021 -0.00211 -0.00191 1.60779 A5 1.91972 0.00025 -0.00002 0.00160 0.00159 1.92131 A6 1.91956 0.00026 -0.00002 0.00163 0.00161 1.92117 A7 1.92359 0.00013 0.00008 0.00018 0.00025 1.92384 A8 1.92367 0.00013 0.00008 0.00017 0.00024 1.92391 A9 2.10129 -0.00014 -0.00007 -0.00055 -0.00061 2.10067 A10 1.60861 -0.00039 0.00011 -0.00151 -0.00141 1.60721 A11 1.92174 0.00012 -0.00008 0.00079 0.00071 1.92245 A12 1.92201 0.00011 -0.00008 0.00073 0.00065 1.92266 A13 1.52974 0.00042 -0.00017 0.00207 0.00190 1.53163 A14 1.52975 0.00041 -0.00017 0.00206 0.00189 1.53164 D1 -2.04107 0.00024 -0.00029 0.00545 0.00516 -2.03592 D2 -0.07338 -0.00001 -0.00016 0.00346 0.00330 -0.07009 D3 1.88514 0.00014 -0.00010 0.00467 0.00456 1.88970 D4 2.04123 -0.00024 0.00029 -0.00548 -0.00519 2.03604 D5 0.07339 0.00001 0.00016 -0.00346 -0.00330 0.07009 D6 -1.88527 -0.00014 0.00010 -0.00464 -0.00454 -1.88981 D7 -1.88992 0.00001 0.00001 -0.00302 -0.00301 -1.89293 D8 0.07335 0.00001 0.00016 -0.00343 -0.00328 0.07007 D9 2.03446 -0.00002 0.00010 -0.00312 -0.00302 2.03144 D10 1.88985 -0.00001 -0.00001 0.00303 0.00301 1.89286 D11 -0.07334 -0.00001 -0.00016 0.00343 0.00328 -0.07007 D12 -2.03421 0.00001 -0.00010 0.00306 0.00296 -2.03125 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.017559 0.001800 NO RMS Displacement 0.005230 0.001200 NO Predicted change in Energy=-6.837294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.697128 0.422247 -0.000187 2 13 0 1.683164 0.410682 0.000174 3 17 0 2.642075 2.277886 -0.000014 4 17 0 -2.845509 -1.334876 0.000069 5 35 0 -0.007699 0.330897 -1.755601 6 35 0 -0.007839 0.331202 1.755590 7 17 0 -2.636058 2.300234 -0.000235 8 17 0 2.809802 -1.360702 0.000127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.380312 0.000000 3 Cl 4.719330 2.099039 0.000000 4 Cl 2.099110 4.853436 6.570055 0.000000 5 Br 2.438031 2.438879 3.727486 3.729657 0.000000 6 Br 2.438183 2.438707 3.727435 3.729616 3.511191 7 Cl 2.099624 4.714455 5.278181 3.641139 3.723959 8 Cl 4.846786 2.099313 3.642452 5.655370 3.725909 6 7 8 6 Br 0.000000 7 Cl 3.723915 0.000000 8 Cl 3.726029 6.562000 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 1.689685 0.014075 0.000130 2 13 0 -1.690627 0.013921 -0.000122 3 17 0 -2.643229 1.884352 0.001025 4 17 0 2.832127 -1.746915 -0.001036 5 35 0 0.000013 -0.072441 1.755556 6 35 0 0.000041 -0.070396 -1.755634 7 17 0 2.634949 1.888881 0.001078 8 17 0 -2.823239 -1.753649 -0.000914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5317154 0.3036290 0.2995842 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1789.1701917035 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000001 0.000291 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54266331 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0053 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 -0.000342561 0.000227346 0.000007945 2 13 0.000163081 -0.000140135 -0.000010367 3 17 0.000029854 -0.000051329 0.000000604 4 17 0.000093666 -0.000015956 -0.000001350 5 35 0.000049190 0.000026829 0.000106655 6 35 0.000040547 0.000024933 -0.000104576 7 17 -0.000043744 -0.000127498 -0.000001354 8 17 0.000009968 0.000055810 0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342561 RMS 0.000107452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274710 RMS 0.000118279 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 2 3 4 5 DE= -1.03D-05 DEPred=-6.84D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.4270D+00 4.6666D-02 Trust test= 1.51D+00 RLast= 1.56D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00947 0.08661 0.10842 0.11485 0.11974 Eigenvalues --- 0.12199 0.14633 0.14636 0.14646 0.14667 Eigenvalues --- 0.15945 0.16547 0.17077 0.17110 0.17737 Eigenvalues --- 0.19878 0.22577 0.25568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.95609747D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00609 -1.00609 Iteration 1 RMS(Cart)= 0.01123231 RMS(Int)= 0.00004111 Iteration 2 RMS(Cart)= 0.00004541 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96674 -0.00004 -0.00257 0.00144 -0.00113 3.96561 R2 4.60721 0.00008 0.00325 0.00011 0.00336 4.61057 R3 4.60750 0.00007 0.00318 0.00003 0.00321 4.61071 R4 3.96771 -0.00009 -0.00301 0.00099 -0.00203 3.96569 R5 3.96661 -0.00003 -0.00030 -0.00003 -0.00033 3.96628 R6 4.60881 0.00001 0.00204 -0.00055 0.00149 4.61030 R7 4.60849 0.00002 0.00217 -0.00046 0.00170 4.61019 R8 3.96713 -0.00004 -0.00154 0.00067 -0.00087 3.96625 A1 1.92604 -0.00004 -0.00086 -0.00074 -0.00160 1.92444 A2 1.92591 -0.00004 -0.00083 -0.00070 -0.00153 1.92438 A3 2.09910 -0.00001 -0.00004 0.00025 0.00020 2.09930 A4 1.60779 -0.00027 -0.00192 -0.00111 -0.00304 1.60475 A5 1.92131 0.00015 0.00160 0.00097 0.00257 1.92388 A6 1.92117 0.00016 0.00162 0.00100 0.00263 1.92381 A7 1.92384 0.00008 0.00025 0.00006 0.00031 1.92415 A8 1.92391 0.00007 0.00024 0.00004 0.00029 1.92420 A9 2.10067 -0.00009 -0.00062 -0.00039 -0.00100 2.09967 A10 1.60721 -0.00025 -0.00142 -0.00085 -0.00228 1.60493 A11 1.92245 0.00008 0.00072 0.00055 0.00128 1.92373 A12 1.92266 0.00007 0.00065 0.00049 0.00115 1.92381 A13 1.53163 0.00026 0.00191 0.00131 0.00320 1.53483 A14 1.53164 0.00026 0.00190 0.00131 0.00319 1.53483 D1 -2.03592 0.00018 0.00519 0.00613 0.01131 -2.02460 D2 -0.07009 0.00002 0.00332 0.00476 0.00808 -0.06201 D3 1.88970 0.00010 0.00459 0.00558 0.01017 1.89986 D4 2.03604 -0.00019 -0.00522 -0.00616 -0.01138 2.02466 D5 0.07009 -0.00002 -0.00332 -0.00477 -0.00808 0.06201 D6 -1.88981 -0.00010 -0.00457 -0.00555 -0.01011 -1.89992 D7 -1.89293 -0.00001 -0.00303 -0.00446 -0.00748 -1.90041 D8 0.07007 -0.00002 -0.00330 -0.00475 -0.00806 0.06202 D9 2.03144 -0.00002 -0.00304 -0.00446 -0.00751 2.02394 D10 1.89286 0.00001 0.00303 0.00447 0.00750 1.90037 D11 -0.07007 0.00002 0.00330 0.00475 0.00805 -0.06201 D12 -2.03125 0.00002 0.00298 0.00441 0.00739 -2.02386 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.035252 0.001800 NO RMS Displacement 0.011219 0.001200 NO Predicted change in Energy=-6.217451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.701262 0.425324 -0.000129 2 13 0 1.686418 0.410208 0.000107 3 17 0 2.657713 2.270803 -0.000043 4 17 0 -2.834854 -1.340667 0.000027 5 35 0 -0.007535 0.342012 -1.754272 6 35 0 -0.007684 0.342273 1.754272 7 17 0 -2.654713 2.294776 -0.000228 8 17 0 2.802725 -1.367158 0.000189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387713 0.000000 3 Cl 4.733546 2.098864 0.000000 4 Cl 2.098513 4.848450 6.573509 0.000000 5 Br 2.439808 2.439667 3.728419 3.728633 0.000000 6 Br 2.439882 2.439609 3.728430 3.728613 3.508543 7 Cl 2.098552 4.732548 5.312480 3.639903 3.727936 8 Cl 4.847565 2.098850 3.640850 5.637641 3.727862 6 7 8 6 Br 0.000000 7 Cl 3.727908 0.000000 8 Cl 3.727916 6.572168 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 1.693892 0.012953 0.000122 2 13 0 -1.693822 0.012900 -0.000115 3 17 0 -2.656834 1.877795 0.000035 4 17 0 2.819621 -1.758061 -0.000034 5 35 0 -0.000188 -0.062828 1.754264 6 35 0 -0.000038 -0.062567 -1.754279 7 17 0 2.655646 1.878147 0.000221 8 17 0 -2.818020 -1.759485 -0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323385 0.3030562 0.2990892 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5723721026 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 0.000017 0.000550 Ang= 0.07 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54267136 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0053 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 0.000348751 -0.000031392 0.000004810 2 13 -0.000239829 -0.000055868 -0.000003012 3 17 0.000039055 0.000018556 0.000000559 4 17 -0.000060788 -0.000158077 -0.000000799 5 35 -0.000016116 0.000086223 0.000165392 6 35 -0.000018512 0.000085735 -0.000167052 7 17 -0.000088523 0.000119656 -0.000000907 8 17 0.000035962 -0.000064833 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348751 RMS 0.000114043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165866 RMS 0.000067105 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 2 3 4 5 6 DE= -8.05D-06 DEPred=-6.22D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 1.4270D+00 9.6616D-02 Trust test= 1.30D+00 RLast= 3.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00498 0.09727 0.10844 0.11746 0.11981 Eigenvalues --- 0.12053 0.14607 0.14609 0.14616 0.14617 Eigenvalues --- 0.16128 0.16517 0.17078 0.17273 0.17741 Eigenvalues --- 0.19200 0.23425 0.25657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.62180967D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.16634 -2.11517 0.94883 Iteration 1 RMS(Cart)= 0.01308917 RMS(Int)= 0.00005654 Iteration 2 RMS(Cart)= 0.00006335 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96561 0.00017 0.00111 -0.00040 0.00071 3.96633 R2 4.61057 -0.00013 0.00085 -0.00086 0.00000 4.61057 R3 4.61071 -0.00014 0.00075 -0.00090 -0.00015 4.61056 R4 3.96569 0.00015 0.00048 -0.00045 0.00003 3.96572 R5 3.96628 0.00003 -0.00011 0.00013 0.00003 3.96631 R6 4.61030 -0.00011 -0.00019 -0.00057 -0.00076 4.60954 R7 4.61019 -0.00011 -0.00006 -0.00054 -0.00060 4.60959 R8 3.96625 0.00007 0.00043 -0.00013 0.00031 3.96656 A1 1.92444 -0.00002 -0.00106 -0.00016 -0.00121 1.92323 A2 1.92438 -0.00002 -0.00101 -0.00014 -0.00114 1.92324 A3 2.09930 0.00001 0.00028 -0.00015 0.00013 2.09943 A4 1.60475 0.00002 -0.00174 0.00034 -0.00142 1.60333 A5 1.92388 0.00000 0.00149 0.00010 0.00160 1.92547 A6 1.92381 0.00001 0.00154 0.00012 0.00167 1.92547 A7 1.92415 0.00000 0.00012 -0.00001 0.00012 1.92428 A8 1.92420 0.00000 0.00010 -0.00002 0.00009 1.92429 A9 2.09967 -0.00002 -0.00059 -0.00026 -0.00085 2.09882 A10 1.60493 0.00001 -0.00133 0.00020 -0.00116 1.60377 A11 1.92373 0.00001 0.00081 0.00011 0.00093 1.92466 A12 1.92381 0.00001 0.00073 0.00009 0.00082 1.92463 A13 1.53483 -0.00001 0.00193 0.00000 0.00189 1.53673 A14 1.53483 -0.00001 0.00193 0.00000 0.00189 1.53672 D1 -2.02460 0.00006 0.00830 0.00439 0.01269 -2.01191 D2 -0.06201 0.00005 0.00630 0.00435 0.01065 -0.05136 D3 1.89986 0.00006 0.00753 0.00464 0.01216 1.91203 D4 2.02466 -0.00006 -0.00835 -0.00441 -0.01276 2.01190 D5 0.06201 -0.00005 -0.00630 -0.00435 -0.01065 0.05136 D6 -1.89992 -0.00006 -0.00749 -0.00462 -0.01211 -1.91203 D7 -1.90041 -0.00005 -0.00587 -0.00442 -0.01029 -1.91070 D8 0.06202 -0.00005 -0.00629 -0.00436 -0.01064 0.05137 D9 2.02394 -0.00003 -0.00589 -0.00416 -0.01005 2.01388 D10 1.90037 0.00005 0.00589 0.00443 0.01032 1.91068 D11 -0.06201 0.00005 0.00629 0.00436 0.01064 -0.05137 D12 -2.02386 0.00003 0.00581 0.00413 0.00995 -2.01391 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.035389 0.001800 NO RMS Displacement 0.013084 0.001200 NO Predicted change in Energy=-2.383799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.703013 0.427766 -0.000072 2 13 0 1.687700 0.410221 0.000047 3 17 0 2.674267 2.262781 -0.000058 4 17 0 -2.820458 -1.348931 -0.000009 5 35 0 -0.007531 0.356247 -1.753035 6 35 0 -0.007674 0.356474 1.753034 7 17 0 -2.673440 2.288479 -0.000227 8 17 0 2.790957 -1.375466 0.000244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.390759 0.000000 3 Cl 4.746352 2.098878 0.000000 4 Cl 2.098889 4.839226 6.575444 0.000000 5 Br 2.439806 2.439266 3.728249 3.727371 0.000000 6 Br 2.439803 2.439292 3.728290 3.727374 3.506069 7 Cl 2.098567 4.748410 5.347769 3.640380 3.730004 8 Cl 4.842253 2.099012 3.640117 5.611478 3.728854 6 7 8 6 Br 0.000000 7 Cl 3.729997 0.000000 8 Cl 3.728836 6.579067 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 1.695663 0.011008 0.000000 2 13 0 -1.695096 0.011175 0.000005 3 17 0 -2.671972 1.868863 -0.000263 4 17 0 2.803812 -1.771502 0.000289 5 35 0 -0.000106 -0.051268 1.753039 6 35 0 -0.000090 -0.051813 -1.753030 7 17 0 2.675796 1.866627 -0.000289 8 17 0 -2.807665 -1.768725 0.000240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327693 0.3027608 0.2989079 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.4540454142 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 -0.000018 0.000399 Ang= 0.05 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54267694 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0053 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 0.000372017 -0.000189613 0.000000694 2 13 -0.000223043 -0.000065946 0.000002030 3 17 0.000036081 0.000035711 0.000000301 4 17 -0.000051441 -0.000048717 -0.000000069 5 35 -0.000040726 0.000103964 0.000005776 6 35 -0.000039061 0.000104532 -0.000008175 7 17 -0.000032066 0.000084881 -0.000000215 8 17 -0.000021760 -0.000024813 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372017 RMS 0.000106143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190586 RMS 0.000082930 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.58D-06 DEPred=-2.38D-06 R= 2.34D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 1.4270D+00 1.1645D-01 Trust test= 2.34D+00 RLast= 3.88D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.10266 0.10818 0.10847 0.11989 Eigenvalues --- 0.12041 0.14586 0.14596 0.14601 0.14602 Eigenvalues --- 0.16534 0.17039 0.17117 0.17502 0.17811 Eigenvalues --- 0.18666 0.25525 0.31821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.51548773D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.81569 -4.93968 3.70171 -1.57773 Iteration 1 RMS(Cart)= 0.02634944 RMS(Int)= 0.00022805 Iteration 2 RMS(Cart)= 0.00025877 RMS(Int)= 0.00004948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96633 0.00007 0.00036 0.00035 0.00072 3.96704 R2 4.61057 -0.00012 -0.00205 0.00077 -0.00128 4.60928 R3 4.61056 -0.00012 -0.00226 0.00077 -0.00149 4.60906 R4 3.96572 0.00009 -0.00034 0.00046 0.00012 3.96584 R5 3.96631 0.00005 0.00032 0.00005 0.00037 3.96667 R6 4.60954 -0.00006 -0.00210 0.00063 -0.00147 4.60808 R7 4.60959 -0.00007 -0.00190 0.00063 -0.00128 4.60832 R8 3.96656 0.00001 0.00030 -0.00015 0.00016 3.96671 A1 1.92323 0.00001 -0.00135 0.00025 -0.00108 1.92216 A2 1.92324 0.00001 -0.00125 0.00025 -0.00098 1.92226 A3 2.09943 0.00000 -0.00013 -0.00026 -0.00039 2.09905 A4 1.60333 0.00019 -0.00056 0.00051 -0.00017 1.60316 A5 1.92547 -0.00008 0.00154 -0.00028 0.00129 1.92676 A6 1.92547 -0.00008 0.00164 -0.00028 0.00139 1.92686 A7 1.92428 -0.00004 0.00008 -0.00004 0.00007 1.92434 A8 1.92429 -0.00004 0.00003 -0.00004 0.00001 1.92430 A9 2.09882 0.00002 -0.00122 -0.00009 -0.00131 2.09751 A10 1.60377 0.00017 -0.00063 0.00057 -0.00017 1.60360 A11 1.92466 -0.00003 0.00104 -0.00012 0.00094 1.92561 A12 1.92463 -0.00003 0.00089 -0.00012 0.00080 1.92543 A13 1.53673 -0.00018 0.00153 -0.00030 0.00108 1.53781 A14 1.53672 -0.00018 0.00154 -0.00030 0.00108 1.53780 D1 -2.01191 -0.00003 0.01985 0.00422 0.02409 -1.98781 D2 -0.05136 0.00006 0.01802 0.00475 0.02277 -0.02859 D3 1.91203 0.00004 0.01986 0.00461 0.02445 1.93648 D4 2.01190 0.00003 -0.01994 -0.00422 -0.02418 1.98772 D5 0.05136 -0.00006 -0.01802 -0.00475 -0.02277 0.02859 D6 -1.91203 -0.00004 -0.01977 -0.00461 -0.02436 -1.93639 D7 -1.91070 -0.00008 -0.01782 -0.00493 -0.02273 -1.93343 D8 0.05137 -0.00006 -0.01803 -0.00475 -0.02278 0.02859 D9 2.01388 -0.00004 -0.01713 -0.00466 -0.02180 1.99208 D10 1.91068 0.00008 0.01787 0.00493 0.02278 1.93346 D11 -0.05137 0.00006 0.01803 0.00475 0.02278 -0.02860 D12 -2.01391 0.00004 0.01699 0.00466 0.02167 -1.99223 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.063421 0.001800 NO RMS Displacement 0.026347 0.001200 NO Predicted change in Energy=-2.400479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.703633 0.430785 0.000011 2 13 0 1.687949 0.411072 -0.000034 3 17 0 2.706015 2.246733 -0.000067 4 17 0 -2.790226 -1.365391 -0.000053 5 35 0 -0.007609 0.385986 -1.752370 6 35 0 -0.007736 0.386172 1.752358 7 17 0 -2.707001 2.274016 -0.000233 8 17 0 2.763050 -1.391803 0.000312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.391640 0.000000 3 Cl 4.768927 2.099074 0.000000 4 Cl 2.099270 4.817663 6.576938 0.000000 5 Br 2.439128 2.438489 3.727828 3.725707 0.000000 6 Br 2.439012 2.438616 3.727885 3.725744 3.504728 7 Cl 2.098630 4.773483 5.413085 3.640358 3.731134 8 Cl 4.824218 2.099095 3.638983 5.553339 3.729474 6 7 8 6 Br 0.000000 7 Cl 3.731161 0.000000 8 Cl 3.729358 6.584807 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 1.696263 0.006461 -0.000097 2 13 0 -1.695376 0.006731 0.000095 3 17 0 -2.702609 1.848358 -0.000884 4 17 0 2.772255 -1.796085 0.000955 5 35 0 0.000080 -0.027340 1.752377 6 35 0 0.000057 -0.029164 -1.752350 7 17 0 2.710473 1.843748 -0.000950 8 17 0 -2.781080 -1.789779 0.000826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5331146 0.3026197 0.2987929 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5131770561 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 -0.000003 0.000343 Ang= 0.04 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54268487 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0053 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 0.000206854 -0.000311555 -0.000006161 2 13 -0.000055674 0.000000452 0.000007662 3 17 -0.000000370 0.000022799 -0.000000250 4 17 -0.000042549 0.000042649 0.000001135 5 35 -0.000035853 0.000095922 -0.000181894 6 35 -0.000029493 0.000097589 0.000180675 7 17 0.000023772 0.000068040 0.000000956 8 17 -0.000066687 -0.000015897 -0.000002123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311555 RMS 0.000100770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254227 RMS 0.000104481 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -7.93D-06 DEPred=-2.40D-06 R= 3.30D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 1.4270D+00 2.4059D-01 Trust test= 3.30D+00 RLast= 8.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.09380 0.10851 0.11325 0.11997 Eigenvalues --- 0.12141 0.14577 0.14594 0.14602 0.14605 Eigenvalues --- 0.16504 0.17054 0.17275 0.17376 0.17969 Eigenvalues --- 0.18756 0.25564 0.32965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.02302074D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.90615 -8.52545 8.55075 -5.08567 2.15421 Iteration 1 RMS(Cart)= 0.02606934 RMS(Int)= 0.00021775 Iteration 2 RMS(Cart)= 0.00025671 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96704 -0.00001 0.00029 -0.00030 0.00000 3.96704 R2 4.60928 -0.00001 -0.00082 0.00004 -0.00078 4.60850 R3 4.60906 -0.00001 -0.00089 0.00009 -0.00080 4.60827 R4 3.96584 0.00005 0.00070 -0.00002 0.00068 3.96652 R5 3.96667 0.00002 0.00058 -0.00024 0.00034 3.96701 R6 4.60808 0.00003 -0.00002 0.00011 0.00010 4.60817 R7 4.60832 0.00003 0.00000 0.00008 0.00008 4.60840 R8 3.96671 -0.00002 -0.00053 0.00051 -0.00002 3.96669 A1 1.92216 0.00005 0.00081 0.00029 0.00110 1.92326 A2 1.92226 0.00005 0.00084 0.00026 0.00110 1.92336 A3 2.09905 0.00000 -0.00118 0.00032 -0.00086 2.09819 A4 1.60316 0.00025 0.00271 -0.00014 0.00259 1.60575 A5 1.92676 -0.00014 -0.00112 -0.00042 -0.00154 1.92522 A6 1.92686 -0.00015 -0.00108 -0.00044 -0.00153 1.92533 A7 1.92434 -0.00007 -0.00013 -0.00007 -0.00021 1.92413 A8 1.92430 -0.00007 -0.00016 -0.00006 -0.00023 1.92407 A9 2.09751 0.00008 -0.00068 0.00061 -0.00007 2.09744 A10 1.60360 0.00023 0.00233 -0.00016 0.00220 1.60580 A11 1.92561 -0.00007 -0.00029 -0.00028 -0.00058 1.92502 A12 1.92543 -0.00007 -0.00032 -0.00024 -0.00057 1.92487 A13 1.53781 -0.00024 -0.00222 0.00018 -0.00200 1.53581 A14 1.53780 -0.00024 -0.00220 0.00018 -0.00199 1.53581 D1 -1.98781 -0.00010 0.02074 0.00086 0.02161 -1.96621 D2 -0.02859 0.00006 0.02293 0.00114 0.02407 -0.00452 D3 1.93648 -0.00002 0.02267 0.00053 0.02320 1.95967 D4 1.98772 0.00010 -0.02077 -0.00084 -0.02161 1.96611 D5 0.02859 -0.00006 -0.02292 -0.00114 -0.02407 0.00452 D6 -1.93639 0.00001 -0.02263 -0.00055 -0.02318 -1.95957 D7 -1.93343 -0.00007 -0.02370 -0.00100 -0.02470 -1.95812 D8 0.02859 -0.00006 -0.02294 -0.00114 -0.02407 0.00452 D9 1.99208 -0.00005 -0.02237 -0.00152 -0.02389 1.96819 D10 1.93346 0.00007 0.02373 0.00099 0.02472 1.95818 D11 -0.02860 0.00006 0.02294 0.00114 0.02408 -0.00452 D12 -1.99223 0.00006 0.02235 0.00156 0.02391 -1.96833 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.061088 0.001800 NO RMS Displacement 0.026095 0.001200 NO Predicted change in Energy=-3.786157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.701499 0.430951 0.000018 2 13 0 1.686334 0.413277 -0.000034 3 17 0 2.735582 2.231501 -0.000044 4 17 0 -2.760289 -1.381753 -0.000038 5 35 0 -0.007514 0.416508 -1.754272 6 35 0 -0.007634 0.416706 1.754251 7 17 0 -2.734896 2.257929 -0.000250 8 17 0 2.730723 -1.407548 0.000293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387879 0.000000 3 Cl 4.788494 2.099253 0.000000 4 Cl 2.099269 4.795267 6.577249 0.000000 5 Br 2.438714 2.438541 3.727747 3.726775 0.000000 6 Br 2.438590 2.438659 3.727770 3.726808 3.508524 7 Cl 2.098990 4.790618 5.470542 3.639770 3.729080 8 Cl 4.798403 2.099083 3.639052 5.491073 3.728756 6 7 8 6 Br 0.000000 7 Cl 3.729120 0.000000 8 Cl 3.728655 6.580936 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 1.694100 0.001104 -0.000104 2 13 0 -1.693780 0.001175 0.000100 3 17 0 -2.733490 1.824870 -0.000750 4 17 0 2.743381 -1.817120 0.000808 5 35 0 0.000140 -0.003595 1.754265 6 35 0 0.000104 -0.005139 -1.754259 7 17 0 2.737052 1.822645 -0.000787 8 17 0 -2.747692 -1.814154 0.000720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5325907 0.3029014 0.2988609 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5293077264 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000001 -0.000335 Ang= -0.04 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54269072 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0053 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 -0.000053762 -0.000127157 -0.000007447 2 13 0.000093260 0.000058768 0.000006584 3 17 -0.000039089 -0.000013005 -0.000000550 4 17 0.000006068 0.000027258 0.000001269 5 35 -0.000000604 0.000025431 -0.000024719 6 35 0.000005164 0.000026720 0.000025470 7 17 0.000036985 0.000025109 0.000001284 8 17 -0.000048023 -0.000023125 -0.000001891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127157 RMS 0.000041473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076981 RMS 0.000030974 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -5.85D-06 DEPred=-3.79D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 1.4270D+00 2.4593D-01 Trust test= 1.54D+00 RLast= 8.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.07856 0.10534 0.10853 0.11988 Eigenvalues --- 0.12002 0.14617 0.14622 0.14625 0.14629 Eigenvalues --- 0.15382 0.16762 0.17077 0.17318 0.17774 Eigenvalues --- 0.18798 0.21345 0.25592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.91613804D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36619 -0.78224 0.84498 -0.44386 0.01493 Iteration 1 RMS(Cart)= 0.00439954 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96704 -0.00003 0.00002 -0.00021 -0.00018 3.96686 R2 4.60850 0.00001 0.00020 -0.00013 0.00007 4.60857 R3 4.60827 0.00002 0.00022 -0.00008 0.00013 4.60840 R4 3.96652 0.00000 0.00024 -0.00010 0.00014 3.96666 R5 3.96701 -0.00003 -0.00001 -0.00012 -0.00013 3.96688 R6 4.60817 0.00001 0.00030 -0.00009 0.00021 4.60839 R7 4.60840 0.00001 0.00028 -0.00013 0.00015 4.60855 R8 3.96669 0.00000 0.00007 -0.00007 0.00001 3.96670 A1 1.92326 0.00003 0.00036 0.00015 0.00051 1.92376 A2 1.92336 0.00002 0.00034 0.00013 0.00047 1.92384 A3 2.09819 0.00003 -0.00010 0.00025 0.00015 2.09834 A4 1.60575 0.00001 0.00045 -0.00015 0.00030 1.60606 A5 1.92522 -0.00005 -0.00045 -0.00024 -0.00069 1.92453 A6 1.92533 -0.00006 -0.00046 -0.00026 -0.00072 1.92461 A7 1.92413 -0.00002 -0.00006 -0.00001 -0.00006 1.92407 A8 1.92407 -0.00002 -0.00005 0.00000 -0.00005 1.92403 A9 2.09744 0.00008 0.00017 0.00041 0.00058 2.09802 A10 1.60580 0.00001 0.00042 -0.00015 0.00027 1.60606 A11 1.92502 -0.00004 -0.00023 -0.00022 -0.00045 1.92458 A12 1.92487 -0.00003 -0.00021 -0.00019 -0.00039 1.92447 A13 1.53581 -0.00001 -0.00042 0.00015 -0.00027 1.53553 A14 1.53581 -0.00001 -0.00042 0.00015 -0.00028 1.53553 D1 -1.96621 -0.00002 0.00316 0.00031 0.00347 -1.96274 D2 -0.00452 0.00002 0.00379 0.00042 0.00421 -0.00031 D3 1.95967 -0.00005 0.00339 0.00003 0.00342 1.96309 D4 1.96611 0.00002 -0.00315 -0.00029 -0.00344 1.96267 D5 0.00452 -0.00002 -0.00379 -0.00042 -0.00421 0.00031 D6 -1.95957 0.00004 -0.00340 -0.00005 -0.00345 -1.96302 D7 -1.95812 0.00000 -0.00389 -0.00036 -0.00425 -1.96237 D8 0.00452 -0.00002 -0.00379 -0.00042 -0.00421 0.00031 D9 1.96819 -0.00005 -0.00388 -0.00073 -0.00461 1.96358 D10 1.95818 0.00000 0.00389 0.00035 0.00424 1.96242 D11 -0.00452 0.00002 0.00379 0.00042 0.00421 -0.00031 D12 -1.96833 0.00006 0.00390 0.00076 0.00465 -1.96368 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.011463 0.001800 NO RMS Displacement 0.004400 0.001200 NO Predicted change in Energy=-2.215975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.701205 0.430539 -0.000009 2 13 0 1.686256 0.413930 -0.000009 3 17 0 2.740383 2.229251 -0.000034 4 17 0 -2.755442 -1.384704 -0.000019 5 35 0 -0.007409 0.421745 -1.754567 6 35 0 -0.007534 0.421960 1.754547 7 17 0 -2.738898 2.255168 -0.000251 8 17 0 2.724657 -1.410319 0.000266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387502 0.000000 3 Cl 4.791980 2.099185 0.000000 4 Cl 2.099172 4.792052 6.577596 0.000000 5 Br 2.438749 2.438654 3.727710 3.727383 0.000000 6 Br 2.438660 2.438740 3.727721 3.727403 3.509114 7 Cl 2.099066 4.792926 5.479343 3.639910 3.728283 8 Cl 4.793435 2.099086 3.639604 5.480159 3.728281 6 7 8 6 Br 0.000000 7 Cl 3.728313 0.000000 8 Cl 3.728219 6.579228 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 1.693815 0.000100 -0.000073 2 13 0 -1.693687 0.000131 0.000071 3 17 0 -2.738884 1.820608 -0.000485 4 17 0 2.739122 -1.820300 0.000518 5 35 0 0.000070 0.000229 1.754557 6 35 0 0.000048 -0.000762 -1.754556 7 17 0 2.740458 1.819610 -0.000499 8 17 0 -2.741037 -1.818995 0.000465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324505 0.3029662 0.2989104 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5424884330 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000001 -0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54269106 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0053 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 -0.000047351 -0.000047449 -0.000005246 2 13 0.000062258 0.000036053 0.000004830 3 17 -0.000022931 -0.000006961 -0.000000450 4 17 0.000008132 0.000009116 0.000000852 5 35 0.000000193 0.000005397 0.000010967 6 35 0.000004513 0.000006216 -0.000010635 7 17 0.000021555 0.000011006 0.000000927 8 17 -0.000026369 -0.000013378 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062258 RMS 0.000022573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043453 RMS 0.000016980 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 2 3 4 5 6 7 8 9 10 DE= -3.43D-07 DEPred=-2.22D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.41D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.04730 0.09813 0.10853 0.11970 Eigenvalues --- 0.11996 0.14566 0.14625 0.14626 0.14629 Eigenvalues --- 0.14745 0.15293 0.17068 0.17341 0.17631 Eigenvalues --- 0.18746 0.20998 0.25431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.01246237D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.36143 -1.68004 0.49427 -0.33019 0.15453 Iteration 1 RMS(Cart)= 0.00051204 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96686 -0.00001 -0.00023 0.00007 -0.00017 3.96669 R2 4.60857 0.00000 0.00011 -0.00004 0.00007 4.60864 R3 4.60840 0.00000 0.00020 -0.00003 0.00017 4.60857 R4 3.96666 0.00000 0.00000 0.00005 0.00004 3.96670 R5 3.96688 -0.00002 -0.00022 0.00004 -0.00019 3.96670 R6 4.60839 0.00000 0.00012 0.00002 0.00014 4.60853 R7 4.60855 0.00000 0.00005 0.00000 0.00005 4.60860 R8 3.96670 0.00000 -0.00001 0.00001 0.00000 3.96670 A1 1.92376 0.00001 0.00034 -0.00001 0.00033 1.92410 A2 1.92384 0.00001 0.00030 -0.00001 0.00028 1.92412 A3 2.09834 0.00003 0.00039 0.00002 0.00041 2.09875 A4 1.60606 -0.00002 -0.00022 0.00001 -0.00019 1.60587 A5 1.92453 -0.00002 -0.00047 0.00000 -0.00047 1.92405 A6 1.92461 -0.00002 -0.00051 -0.00001 -0.00052 1.92409 A7 1.92407 -0.00001 -0.00002 0.00002 -0.00001 1.92406 A8 1.92403 0.00000 -0.00001 0.00002 0.00001 1.92404 A9 2.09802 0.00004 0.00071 0.00002 0.00073 2.09875 A10 1.60606 -0.00002 -0.00019 -0.00001 -0.00018 1.60588 A11 1.92458 -0.00002 -0.00040 -0.00003 -0.00044 1.92414 A12 1.92447 -0.00001 -0.00034 -0.00002 -0.00037 1.92410 A13 1.53553 0.00002 0.00016 0.00000 0.00019 1.53572 A14 1.53553 0.00002 0.00016 0.00000 0.00018 1.53572 D1 -1.96274 0.00000 0.00011 -0.00004 0.00007 -1.96267 D2 -0.00031 0.00000 0.00041 -0.00005 0.00036 0.00005 D3 1.96309 -0.00003 -0.00032 -0.00006 -0.00037 1.96272 D4 1.96267 0.00000 -0.00008 0.00004 -0.00003 1.96264 D5 0.00031 0.00000 -0.00041 0.00005 -0.00036 -0.00005 D6 -1.96302 0.00003 0.00028 0.00005 0.00033 -1.96269 D7 -1.96237 0.00001 -0.00032 0.00002 -0.00030 -1.96268 D8 0.00031 0.00000 -0.00041 0.00005 -0.00036 -0.00005 D9 1.96358 -0.00003 -0.00094 0.00001 -0.00092 1.96266 D10 1.96242 -0.00001 0.00030 -0.00003 0.00028 1.96270 D11 -0.00031 0.00000 0.00041 -0.00005 0.00036 0.00005 D12 -1.96368 0.00003 0.00099 0.00000 0.00098 -1.96269 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001889 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-3.171079D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.701335 0.430069 -0.000048 2 13 0 1.686531 0.414284 0.000029 3 17 0 2.740547 2.229557 -0.000028 4 17 0 -2.755377 -1.385185 0.000003 5 35 0 -0.007322 0.422121 -1.754451 6 35 0 -0.007452 0.422356 1.754432 7 17 0 -2.738441 2.255058 -0.000248 8 17 0 2.723657 -1.410690 0.000234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387903 0.000000 3 Cl 4.792543 2.099086 0.000000 4 Cl 2.099083 4.792561 6.578110 0.000000 5 Br 2.438785 2.438728 3.727680 3.727770 0.000000 6 Br 2.438750 2.438766 3.727681 3.727776 3.508883 7 Cl 2.099088 4.792581 5.479047 3.640282 3.727720 8 Cl 4.792594 2.099086 3.640286 5.479094 3.727782 6 7 8 6 Br 0.000000 7 Cl 3.727734 0.000000 8 Cl 3.727765 6.578163 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 1.693957 -0.000033 0.000039 2 13 0 -1.693946 -0.000026 -0.000038 3 17 0 -2.739489 1.820139 0.000018 4 17 0 2.739526 -1.820180 -0.000013 5 35 0 -0.000075 -0.000085 1.754441 6 35 0 0.000057 0.000149 -1.754442 7 17 0 2.739559 1.820101 0.000238 8 17 0 -2.739567 -1.820147 -0.000243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324111 0.3029825 0.2989613 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5758685635 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 0.000021 -0.000129 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54269115 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0053 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 0.000002125 0.000002595 -0.000001952 2 13 0.000000854 0.000002016 0.000002192 3 17 0.000001933 0.000001687 -0.000000243 4 17 0.000000450 -0.000001602 0.000000286 5 35 -0.000003028 -0.000002246 0.000000967 6 35 -0.000001122 -0.000001954 -0.000001179 7 17 -0.000000210 0.000000470 0.000000367 8 17 -0.000001001 -0.000000965 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000001559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002579 RMS 0.000001374 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 2 3 4 5 6 7 8 9 10 11 DE= -9.19D-08 DEPred=-3.17D-08 R= 2.90D+00 Trust test= 2.90D+00 RLast= 2.18D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.04269 0.09100 0.10849 0.11593 Eigenvalues --- 0.11995 0.12014 0.14611 0.14623 0.14623 Eigenvalues --- 0.14624 0.15547 0.17068 0.17351 0.17640 Eigenvalues --- 0.18732 0.20826 0.25421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.55606015D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16697 -0.37049 0.23912 -0.04015 0.00456 Iteration 1 RMS(Cart)= 0.00002832 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96669 0.00000 0.00001 0.00000 0.00001 3.96670 R2 4.60864 0.00000 -0.00002 -0.00001 -0.00003 4.60861 R3 4.60857 0.00000 -0.00002 0.00001 -0.00001 4.60856 R4 3.96670 0.00000 0.00000 0.00000 0.00000 3.96670 R5 3.96670 0.00000 0.00001 0.00001 0.00001 3.96671 R6 4.60853 0.00000 -0.00001 0.00002 0.00001 4.60854 R7 4.60860 0.00000 -0.00001 0.00001 -0.00001 4.60859 R8 3.96670 0.00000 0.00000 0.00000 0.00000 3.96670 A1 1.92410 0.00000 0.00000 0.00000 -0.00001 1.92409 A2 1.92412 0.00000 -0.00001 -0.00001 -0.00002 1.92411 A3 2.09875 0.00000 0.00001 0.00000 0.00001 2.09876 A4 1.60587 0.00000 0.00000 0.00000 0.00000 1.60587 A5 1.92405 0.00000 0.00000 0.00001 0.00001 1.92406 A6 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A7 1.92406 0.00000 0.00000 0.00001 0.00001 1.92407 A8 1.92404 0.00000 0.00000 0.00001 0.00002 1.92406 A9 2.09875 0.00000 0.00001 0.00000 0.00001 2.09876 A10 1.60588 0.00000 0.00000 0.00000 -0.00001 1.60587 A11 1.92414 0.00000 -0.00001 -0.00001 -0.00002 1.92412 A12 1.92410 0.00000 -0.00001 -0.00001 -0.00001 1.92409 A13 1.53572 0.00000 0.00001 0.00000 0.00001 1.53572 A14 1.53572 0.00000 0.00001 0.00000 0.00001 1.53572 D1 -1.96267 0.00000 -0.00003 0.00001 -0.00002 -1.96269 D2 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00001 D3 1.96272 0.00000 -0.00004 0.00001 -0.00004 1.96268 D4 1.96264 0.00000 0.00004 -0.00001 0.00003 1.96267 D5 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 D6 -1.96269 0.00000 0.00004 -0.00001 0.00003 -1.96266 D7 -1.96268 0.00000 0.00004 -0.00002 0.00002 -1.96265 D8 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 D9 1.96266 0.00000 0.00003 -0.00001 0.00002 1.96268 D10 1.96270 0.00000 -0.00004 0.00001 -0.00003 1.96267 D11 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00001 D12 -1.96269 0.00000 -0.00003 0.00002 -0.00001 -1.96271 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-2.031791D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0991 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4388 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4387 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0991 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4387 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4388 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0991 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.2426 -DE/DX = 0.0 ! ! A2 A(4,1,6) 110.2442 -DE/DX = 0.0 ! ! A3 A(4,1,7) 120.2493 -DE/DX = 0.0 ! ! A4 A(5,1,6) 92.0094 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2402 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2421 -DE/DX = 0.0 ! ! A7 A(3,2,5) 110.2406 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.2392 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.2495 -DE/DX = 0.0 ! ! A10 A(5,2,6) 92.0104 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.2451 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.243 -DE/DX = 0.0 ! ! A13 A(1,5,2) 87.9901 -DE/DX = 0.0 ! ! A14 A(1,6,2) 87.9901 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) -112.4526 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0029 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) 112.4557 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) 112.4511 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -0.0029 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -112.454 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) -112.4531 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) -0.0029 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) 112.4522 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) 112.4543 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0029 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -112.4541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.701335 0.430069 -0.000048 2 13 0 1.686531 0.414284 0.000029 3 17 0 2.740547 2.229557 -0.000028 4 17 0 -2.755377 -1.385185 0.000003 5 35 0 -0.007322 0.422121 -1.754451 6 35 0 -0.007452 0.422356 1.754432 7 17 0 -2.738441 2.255058 -0.000248 8 17 0 2.723657 -1.410690 0.000234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387903 0.000000 3 Cl 4.792543 2.099086 0.000000 4 Cl 2.099083 4.792561 6.578110 0.000000 5 Br 2.438785 2.438728 3.727680 3.727770 0.000000 6 Br 2.438750 2.438766 3.727681 3.727776 3.508883 7 Cl 2.099088 4.792581 5.479047 3.640282 3.727720 8 Cl 4.792594 2.099086 3.640286 5.479094 3.727782 6 7 8 6 Br 0.000000 7 Cl 3.727734 0.000000 8 Cl 3.727765 6.578163 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 1.693957 -0.000033 0.000039 2 13 0 -1.693946 -0.000026 -0.000038 3 17 0 -2.739489 1.820139 0.000018 4 17 0 2.739526 -1.820180 -0.000013 5 35 0 -0.000075 -0.000085 1.754441 6 35 0 0.000057 0.000149 -1.754442 7 17 0 2.739559 1.820101 0.000238 8 17 0 -2.739567 -1.820147 -0.000243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324111 0.3029825 0.2989613 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.98124-482.98102-101.55072-101.55072-101.55071 Alpha occ. eigenvalues -- -101.55071 -61.94419 -61.94215 -56.45960 -56.45936 Alpha occ. eigenvalues -- -56.45908 -56.45894 -56.45781 -56.45750 -56.16826 Alpha occ. eigenvalues -- -56.16826 -9.46928 -9.46926 -9.46926 -9.46926 Alpha occ. eigenvalues -- -8.65231 -8.65169 -7.22965 -7.22965 -7.22964 Alpha occ. eigenvalues -- -7.22964 -7.22506 -7.22506 -7.22503 -7.22503 Alpha occ. eigenvalues -- -7.22482 -7.22481 -7.22480 -7.22479 -6.59864 Alpha occ. eigenvalues -- -6.59862 -6.59782 -6.59781 -6.59286 -6.59284 Alpha occ. eigenvalues -- -4.24553 -4.24553 -2.80021 -2.80021 -2.79916 Alpha occ. eigenvalues -- -2.79914 -2.79746 -2.79745 -2.71660 -2.71660 Alpha occ. eigenvalues -- -2.71646 -2.71646 -2.71244 -2.71244 -2.71181 Alpha occ. eigenvalues -- -2.71181 -2.71074 -2.71073 -0.85399 -0.83629 Alpha occ. eigenvalues -- -0.82770 -0.82705 -0.82559 -0.82546 -0.49123 Alpha occ. eigenvalues -- -0.48626 -0.43077 -0.42404 -0.41478 -0.39961 Alpha occ. eigenvalues -- -0.39946 -0.38323 -0.36985 -0.36692 -0.35370 Alpha occ. eigenvalues -- -0.35321 -0.34992 -0.34438 -0.34258 -0.33648 Alpha occ. eigenvalues -- -0.33411 -0.33028 Alpha virt. eigenvalues -- -0.05554 -0.05400 -0.02853 0.01769 0.01970 Alpha virt. eigenvalues -- 0.02748 0.03743 0.04026 0.07823 0.09751 Alpha virt. eigenvalues -- 0.14026 0.14221 0.15207 0.15276 0.18611 Alpha virt. eigenvalues -- 0.20578 0.21979 0.25584 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31432 0.32218 0.32759 0.34102 0.34638 Alpha virt. eigenvalues -- 0.35135 0.39410 0.39503 0.41320 0.41661 Alpha virt. eigenvalues -- 0.42996 0.43525 0.45944 0.47580 0.47902 Alpha virt. eigenvalues -- 0.48048 0.49032 0.50101 0.51716 0.53127 Alpha virt. eigenvalues -- 0.55521 0.55579 0.58552 0.58926 0.59165 Alpha virt. eigenvalues -- 0.59571 0.59936 0.61953 0.62818 0.64299 Alpha virt. eigenvalues -- 0.64745 0.65138 0.66688 0.70311 0.72121 Alpha virt. eigenvalues -- 0.72841 0.85076 0.85436 0.85520 0.85576 Alpha virt. eigenvalues -- 0.85591 0.85645 0.85811 0.85875 0.89278 Alpha virt. eigenvalues -- 0.89304 0.93302 0.93351 0.93793 0.93948 Alpha virt. eigenvalues -- 0.93986 0.97248 0.97333 0.98501 1.00831 Alpha virt. eigenvalues -- 1.05690 1.21738 1.22595 1.28076 1.28177 Alpha virt. eigenvalues -- 1.60233 1.70882 2.03358 2.06488 4.24641 Alpha virt. eigenvalues -- 4.26470 4.27891 4.28394 8.67054 8.79183 Alpha virt. eigenvalues -- 75.54477 77.79012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213541 -0.004510 -0.002964 0.411508 0.223059 0.223076 2 Al -0.004510 11.213543 0.411510 -0.002964 0.223081 0.223064 3 Cl -0.002964 0.411510 16.844879 -0.000002 -0.018207 -0.018206 4 Cl 0.411508 -0.002964 -0.000002 16.844863 -0.018203 -0.018203 5 Br 0.223059 0.223081 -0.018207 -0.018203 34.800555 -0.043906 6 Br 0.223076 0.223064 -0.018206 -0.018203 -0.043906 34.800556 7 Cl 0.411508 -0.002965 0.000011 -0.018132 -0.018205 -0.018204 8 Cl -0.002964 0.411507 -0.018132 0.000011 -0.018202 -0.018203 7 8 1 Al 0.411508 -0.002964 2 Al -0.002965 0.411507 3 Cl 0.000011 -0.018132 4 Cl -0.018132 0.000011 5 Br -0.018205 -0.018202 6 Br -0.018204 -0.018203 7 Cl 16.844873 -0.000002 8 Cl -0.000002 16.844866 Mulliken charges: 1 1 Al 0.527746 2 Al 0.527733 3 Cl -0.198888 4 Cl -0.198878 5 Br -0.129973 6 Br -0.129974 7 Cl -0.198885 8 Cl -0.198882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527746 2 Al 0.527733 3 Cl -0.198888 4 Cl -0.198878 5 Br -0.129973 6 Br -0.129974 7 Cl -0.198885 8 Cl -0.198882 Electronic spatial extent (au): = 3922.7971 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= -123.9911 YY= -120.6176 ZZ= -105.0756 XY= 0.0001 XZ= -0.0010 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4297 YY= -4.0562 ZZ= 11.4858 XY= 0.0001 XZ= -0.0010 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0021 ZZZ= 0.0000 XYY= 0.0003 XXY= -0.0002 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0012 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2978.0265 YYYY= -1150.8669 ZZZZ= -754.1976 XXXY= 0.0000 XXXZ= -0.0481 YYYX= 0.0009 YYYZ= -0.0129 ZZZX= -0.0395 ZZZY= -0.0173 XXYY= -708.6396 XXZZ= -590.1634 YYZZ= -328.2338 XXYZ= -0.0087 YYXZ= -0.0140 ZZXY= 0.0000 N-N= 1.788575868563D+03 E-N=-2.137140389198D+04 KE= 7.430054230185D+03 1|1| IMPERIAL COLLEGE-SKCH-135-006|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|HN A4117|03-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||isomer 1 optimisation||0,1|Al,-1.7013349462,0.4300693 331,-0.0000482186|Al,1.6865312727,0.414284396,0.0000285574|Cl,2.740546 5602,2.2295565507,-0.000027828|Cl,-2.7553770798,-1.3851845039,0.000003 3049|Br,-0.0073215005,0.4221211527,-1.754450541|Br,-0.0074522856,0.422 3558959,1.7544322366|Cl,-2.7384413135,2.2550577681,-0.0002478675|Cl,2. 7236574227,-1.4106904426,0.0002339663||Version=EM64W-G09RevD.01|State= 1-A|HF=-7469.5426912|RMSD=6.664e-009|RMSF=1.559e-006|Dipole=-0.0000464 ,-0.0000632,-0.0000023|Quadrupole=-5.5237299,-3.0157056,8.5394355,0.01 16222,-0.0007512,0.0008045|PG=C01 [X(Al2Br2Cl4)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 4 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 16:53:50 2019.