Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14476. 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 22-May-2019 ****************************************** %chk=C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Compu ting\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_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; --------------------- Br Trans Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.23805 3.12327 -0.00027 Al 1.78134 1.58009 0. Cl 0.2381 1.58009 0. Cl 1.78128 3.12328 0. Cl -0.67664 4.03795 1.82848 Cl 2.69531 0.66631 -1.82955 Br 2.75644 0.60461 1.95185 Br -0.7366 4.09756 -1.95294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0921 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.067 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0918 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0758 estimate D2E/DX2 ! ! A6 A(5,1,8) 109.5139 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0807 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.0787 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.0763 estimate D2E/DX2 ! ! A11 A(4,2,7) 114.0896 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.5156 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0016 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0022 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5703 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 116.5268 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 116.5706 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -116.5189 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -116.53 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 116.5645 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 116.5339 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -116.5547 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 0.238052 3.123274 -0.000270 2 13 0 1.781342 1.580087 0.000000 3 17 0 0.238095 1.580087 0.000000 4 17 0 1.781281 3.123277 0.000000 5 17 0 -0.676635 4.037947 1.828478 6 17 0 2.695313 0.666308 -1.829554 7 35 0 2.756440 0.604612 1.951854 8 35 0 -0.736597 4.097557 -1.952943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 1.543187 1.543247 0.000000 4 Cl 1.543229 1.543190 2.182397 0.000000 5 Cl 2.240000 3.927603 3.197052 3.197078 0.000000 6 Cl 3.926969 2.240000 3.196901 3.196782 6.009924 7 Br 4.061616 2.390000 3.332168 3.332318 4.856853 8 Br 2.390000 4.060993 3.331916 3.332104 3.782366 6 7 8 6 Cl 0.000000 7 Br 3.782405 0.000000 8 Br 4.854555 6.296778 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 0.970480 0.499239 0.000100 2 13 0 -0.970464 -0.498712 0.000100 3 17 0 -0.000029 0.000427 -1.091104 4 17 0 -0.000065 0.000346 1.091294 5 17 0 1.284399 2.717133 0.000179 6 17 0 -1.283000 -2.716802 0.000147 7 35 0 -3.089727 0.606197 -0.000162 8 35 0 3.089087 -0.606929 -0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7537939 0.2877325 0.2235879 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 1892.0987434703 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= 6.78D-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) = -7468.29346396 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0041 ********************************************************************** 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 -- -482.91331-482.91319-101.63890-101.63889-101.53840 Alpha occ. eigenvalues -- -101.53838 -61.87580 -61.87467 -56.39225 -56.39217 Alpha occ. eigenvalues -- -56.39050 -56.39043 -56.39037 -56.39034 -56.14755 Alpha occ. eigenvalues -- -56.14755 -9.61191 -9.61189 -9.45540 -9.45537 Alpha occ. eigenvalues -- -8.58399 -8.58363 -7.36635 -7.36633 -7.36593 Alpha occ. eigenvalues -- -7.36581 -7.35997 -7.35992 -7.21579 -7.21577 Alpha occ. eigenvalues -- -7.21132 -7.21130 -7.21119 -7.21117 -6.53252 Alpha occ. eigenvalues -- -6.53250 -6.52632 -6.52630 -6.52619 -6.52617 Alpha occ. eigenvalues -- -4.29830 -4.29713 -2.85903 -2.85541 -2.85447 Alpha occ. eigenvalues -- -2.85116 -2.83439 -2.83370 -2.64891 -2.64889 Alpha occ. eigenvalues -- -2.64717 -2.64715 -2.64706 -2.64704 -2.64209 Alpha occ. eigenvalues -- -2.64209 -2.64207 -2.64207 -1.18463 -1.02852 Alpha occ. eigenvalues -- -0.81478 -0.80965 -0.76614 -0.76018 -0.67543 Alpha occ. eigenvalues -- -0.66662 -0.64139 -0.61321 -0.52490 -0.46759 Alpha occ. eigenvalues -- -0.41514 -0.38819 -0.37322 -0.35058 -0.33733 Alpha occ. eigenvalues -- -0.33670 -0.32943 -0.32846 -0.31026 -0.30434 Alpha occ. eigenvalues -- -0.30136 -0.30132 Alpha virt. eigenvalues -- -0.05756 -0.00329 -0.00101 -0.00028 0.01996 Alpha virt. eigenvalues -- 0.03045 0.04339 0.04827 0.06648 0.07131 Alpha virt. eigenvalues -- 0.10400 0.13735 0.14483 0.15668 0.16733 Alpha virt. eigenvalues -- 0.19965 0.22730 0.23758 0.23952 0.25606 Alpha virt. eigenvalues -- 0.26401 0.27616 0.33335 0.34128 0.35115 Alpha virt. eigenvalues -- 0.36947 0.37800 0.40056 0.41674 0.44256 Alpha virt. eigenvalues -- 0.44896 0.46043 0.46237 0.46663 0.47499 Alpha virt. eigenvalues -- 0.48637 0.49319 0.49776 0.51254 0.52487 Alpha virt. eigenvalues -- 0.53594 0.55215 0.55750 0.56386 0.57588 Alpha virt. eigenvalues -- 0.60817 0.61314 0.61918 0.66095 0.66412 Alpha virt. eigenvalues -- 0.66988 0.69901 0.70362 0.71665 0.72921 Alpha virt. eigenvalues -- 0.78787 0.82218 0.84845 0.86055 0.86865 Alpha virt. eigenvalues -- 0.87669 0.88528 0.89628 0.90571 0.90882 Alpha virt. eigenvalues -- 0.95628 0.97063 0.97474 1.00138 1.04469 Alpha virt. eigenvalues -- 1.08542 1.12931 1.13055 1.18494 1.24407 Alpha virt. eigenvalues -- 1.31580 1.46388 1.57331 1.62986 1.68837 Alpha virt. eigenvalues -- 1.76919 1.78094 1.94446 1.98429 4.14307 Alpha virt. eigenvalues -- 4.27360 4.27366 4.31966 8.74356 8.80987 Alpha virt. eigenvalues -- 75.58648 76.82852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.258614 -0.403064 0.325460 0.325428 0.389510 -0.016702 2 Al -0.403064 12.258620 0.325431 0.325439 -0.016687 0.389497 3 Cl 0.325460 0.325431 15.871551 -0.197715 -0.026388 -0.026386 4 Cl 0.325428 0.325439 -0.197715 15.871571 -0.026386 -0.026393 5 Cl 0.389510 -0.016687 -0.026388 -0.026386 16.972066 -0.000059 6 Cl -0.016702 0.389497 -0.026386 -0.026393 -0.000059 16.972111 7 Br -0.018563 0.440543 -0.025903 -0.025890 -0.000215 -0.022661 8 Br 0.440558 -0.018600 -0.025908 -0.025894 -0.022664 -0.000218 7 8 1 Al -0.018563 0.440558 2 Al 0.440543 -0.018600 3 Cl -0.025903 -0.025908 4 Cl -0.025890 -0.025894 5 Cl -0.000215 -0.022664 6 Cl -0.022661 -0.000218 7 Br 34.862179 -0.000043 8 Br -0.000043 34.862236 Mulliken charges: 1 1 Al -0.301241 2 Al -0.301179 3 Cl 0.779857 4 Cl 0.779842 5 Cl -0.269177 6 Cl -0.269189 7 Br -0.209446 8 Br -0.209468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.301241 2 Al -0.301179 3 Cl 0.779857 4 Cl 0.779842 5 Cl -0.269177 6 Cl -0.269189 7 Br -0.209446 8 Br -0.209468 Electronic spatial extent (au): = 4091.4774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0025 Z= 0.0005 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.1657 YY= -125.2018 ZZ= -101.2246 XY= -4.9896 XZ= -0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6350 YY= -7.6711 ZZ= 16.3061 XY= -4.9896 XZ= -0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0244 YYY= -0.0223 ZZZ= -0.0053 XYY= -0.0142 XXY= -0.0133 XXZ= -0.0028 XZZ= -0.0061 YZZ= -0.0020 YYZ= -0.0056 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2702.5294 YYYY= -1482.9704 ZZZZ= -273.4487 XXXY= -130.9547 XXXZ= -0.0011 YYYX= -144.5254 YYYZ= -0.0018 ZZZX= -0.0007 ZZZY= -0.0011 XXYY= -699.1676 XXZZ= -491.4074 YYZZ= -283.8712 XXYZ= -0.0005 YYXZ= -0.0007 ZZXY= -31.9407 N-N= 1.892098743470D+03 E-N=-2.158177076297D+04 KE= 7.437876375118D+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 -0.725581088 0.725668780 -0.003183800 2 13 0.725525650 -0.725673835 0.002912924 3 17 -0.798236955 -0.798434023 0.000125883 4 17 0.798281628 0.798430396 0.000128811 5 17 0.012091934 -0.012089419 -0.020282956 6 17 -0.012072969 0.012069490 0.020293041 7 35 -0.011431763 0.011441516 -0.021009840 8 35 0.011423562 -0.011412904 0.021015936 ------------------------------------------------------------------- Cartesian Forces: Max 0.798434023 RMS 0.440563462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.750300326 RMS 0.258443279 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 --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18384 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21018 Eigenvalues --- 2.34769 2.84057 2.84151 RFO step: Lambda=-6.64330008D-01 EMin= 8.88201629D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.03998605 RMS(Int)= 0.00079299 Iteration 2 RMS(Cart)= 0.00112782 RMS(Int)= 0.00005393 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.75030 0.00000 0.14108 0.14108 3.05729 R2 2.91628 0.75017 0.00000 0.14109 0.14109 3.05737 R3 4.23299 -0.02643 0.00000 -0.02087 -0.02087 4.21212 R4 4.51645 -0.02648 0.00000 -0.02318 -0.02318 4.49327 R5 2.91631 0.75013 0.00000 0.14110 0.14110 3.05741 R6 2.91621 0.75029 0.00000 0.14108 0.14108 3.05729 R7 4.23299 -0.02643 0.00000 -0.02086 -0.02086 4.21213 R8 4.51645 -0.02649 0.00000 -0.02319 -0.02319 4.49326 A1 1.57077 0.05960 0.00000 0.04337 0.04339 1.61416 A2 1.99128 -0.01555 0.00000 -0.01104 -0.01105 1.98023 A3 1.99084 -0.01423 0.00000 -0.00999 -0.01002 1.98083 A4 1.99128 -0.01555 0.00000 -0.01105 -0.01105 1.98022 A5 1.99100 -0.01424 0.00000 -0.00999 -0.01003 1.98097 A6 1.91138 0.00498 0.00000 0.00261 0.00246 1.91384 A7 1.57076 0.05962 0.00000 0.04337 0.04339 1.61415 A8 1.99108 -0.01553 0.00000 -0.01103 -0.01104 1.98005 A9 1.99105 -0.01425 0.00000 -0.01000 -0.01003 1.98102 A10 1.99101 -0.01553 0.00000 -0.01103 -0.01104 1.97997 A11 1.99124 -0.01426 0.00000 -0.01001 -0.01004 1.98120 A12 1.91141 0.00497 0.00000 0.00261 0.00246 1.91387 A13 1.57082 -0.05960 0.00000 -0.04337 -0.04339 1.52743 A14 1.57083 -0.05961 0.00000 -0.04337 -0.04339 1.52744 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 -2.03454 -0.00893 0.00000 -0.00686 -0.00677 -2.04131 D3 2.03378 0.01066 0.00000 0.00826 0.00819 2.04197 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 2.03454 0.00893 0.00000 0.00686 0.00678 2.04132 D6 -2.03364 -0.01068 0.00000 -0.00827 -0.00820 -2.04184 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 -2.03383 -0.00896 0.00000 -0.00688 -0.00679 -2.04062 D9 2.03443 0.01065 0.00000 0.00824 0.00818 2.04261 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 2.03390 0.00895 0.00000 0.00687 0.00679 2.04069 D12 -2.03426 -0.01067 0.00000 -0.00826 -0.00819 -2.04245 Item Value Threshold Converged? Maximum Force 0.750300 0.000450 NO RMS Force 0.258443 0.000300 NO Maximum Displacement 0.103355 0.001800 NO RMS Displacement 0.039883 0.001200 NO Predicted change in Energy=-3.236385D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.218455 3.142860 -0.001091 2 13 0 1.800933 1.560493 0.000810 3 17 0 0.183402 1.525395 -0.000002 4 17 0 1.835966 3.177963 0.000000 5 17 0 -0.690006 4.051314 1.820355 6 17 0 2.708701 0.652915 -1.821423 7 35 0 2.769469 0.591602 1.944206 8 35 0 -0.749628 4.110606 -1.945289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.237884 0.000000 3 Cl 1.617846 1.617912 0.000000 4 Cl 1.617892 1.617849 2.337081 0.000000 5 Cl 2.228959 3.964809 3.233699 3.233724 0.000000 6 Cl 3.964185 2.228962 3.233563 3.233437 6.030164 7 Br 4.098874 2.377730 3.367440 3.367585 4.894171 8 Br 2.377735 4.098260 3.367195 3.367383 3.766583 6 7 8 6 Cl 0.000000 7 Br 3.766619 0.000000 8 Br 4.891933 6.316296 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 1.001194 0.499920 0.000091 2 13 0 -1.001172 -0.499408 0.000095 3 17 0 -0.000023 0.000428 -1.168454 4 17 0 -0.000064 0.000341 1.168627 5 17 0 1.335498 2.703666 0.000176 6 17 0 -1.334132 -2.703362 0.000138 7 35 0 -3.095743 0.625924 -0.000153 8 35 0 3.095113 -0.626635 -0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7416636 0.2827801 0.2218915 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 1865.5529954727 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= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 0.004682 Ang= -0.54 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) = -7468.66874202 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0044 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 -0.537613734 0.537688044 -0.003477902 2 13 0.537566027 -0.537695142 0.003270463 3 17 -0.582916754 -0.583075338 0.000093849 4 17 0.582954822 0.583074578 0.000097343 5 17 0.011405897 -0.011403565 -0.018645936 6 17 -0.011388934 0.011385529 0.018655989 7 35 -0.010801773 0.010810582 -0.019392444 8 35 0.010794447 -0.010784687 0.019398638 ------------------------------------------------------------------- Cartesian Forces: Max 0.583075338 RMS 0.323925666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.549892474 RMS 0.189081304 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.75D-01 DEPred=-3.24D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0228D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05918354 RMS(Int)= 0.02737789 Iteration 2 RMS(Cart)= 0.02525946 RMS(Int)= 0.00032136 Iteration 3 RMS(Cart)= 0.00007735 RMS(Int)= 0.00031769 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05729 0.54989 0.28217 0.00000 0.28217 3.33945 R2 3.05737 0.54979 0.28219 0.00000 0.28219 3.33956 R3 4.21212 -0.02454 -0.04173 0.00000 -0.04173 4.17039 R4 4.49327 -0.02464 -0.04636 0.00000 -0.04636 4.44691 R5 3.05741 0.54975 0.28219 0.00000 0.28219 3.33961 R6 3.05729 0.54989 0.28217 0.00000 0.28217 3.33946 R7 4.21213 -0.02453 -0.04172 0.00000 -0.04172 4.17041 R8 4.49326 -0.02465 -0.04637 0.00000 -0.04637 4.44688 A1 1.61416 0.02847 0.08678 0.00000 0.08689 1.70105 A2 1.98023 -0.00844 -0.02210 0.00000 -0.02214 1.95809 A3 1.98083 -0.00725 -0.02004 0.00000 -0.02023 1.96059 A4 1.98022 -0.00844 -0.02211 0.00000 -0.02215 1.95807 A5 1.98097 -0.00727 -0.02005 0.00000 -0.02025 1.96072 A6 1.91384 0.00452 0.00492 0.00000 0.00401 1.91785 A7 1.61415 0.02849 0.08678 0.00000 0.08688 1.70103 A8 1.98005 -0.00843 -0.02208 0.00000 -0.02212 1.95793 A9 1.98102 -0.00728 -0.02007 0.00000 -0.02026 1.96075 A10 1.97997 -0.00843 -0.02207 0.00000 -0.02212 1.95786 A11 1.98120 -0.00728 -0.02008 0.00000 -0.02028 1.96092 A12 1.91387 0.00452 0.00492 0.00000 0.00401 1.91787 A13 1.52743 -0.02847 -0.08678 0.00000 -0.08689 1.44055 A14 1.52744 -0.02848 -0.08678 0.00000 -0.08689 1.44056 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 -2.04131 -0.00274 -0.01355 0.00000 -0.01306 -2.05437 D3 2.04197 0.00440 0.01638 0.00000 0.01599 2.05796 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 2.04132 0.00274 0.01355 0.00000 0.01306 2.05438 D6 -2.04184 -0.00441 -0.01641 0.00000 -0.01602 -2.05786 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 -2.04062 -0.00276 -0.01358 0.00000 -0.01309 -2.05371 D9 2.04261 0.00439 0.01635 0.00000 0.01597 2.05858 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 2.04069 0.00276 0.01358 0.00000 0.01308 2.05377 D12 -2.04245 -0.00440 -0.01638 0.00000 -0.01599 -2.05845 Item Value Threshold Converged? Maximum Force 0.549892 0.000450 NO RMS Force 0.189081 0.000300 NO Maximum Displacement 0.213449 0.001800 NO RMS Displacement 0.079358 0.001200 NO Predicted change in Energy=-3.973743D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.185434 3.175861 -0.002763 2 13 0 1.833943 1.527480 0.002460 3 17 0 0.070450 1.412445 -0.000006 4 17 0 1.948902 3.290901 -0.000002 5 17 0 -0.711119 4.072418 1.803526 6 17 0 2.729847 0.631758 -1.804578 7 35 0 2.790106 0.571001 1.928182 8 35 0 -0.770273 4.131284 -1.929253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.331259 0.000000 3 Cl 1.767163 1.767243 0.000000 4 Cl 1.767218 1.767166 2.656535 0.000000 5 Cl 2.206876 4.024660 3.307421 3.307444 0.000000 6 Cl 4.024057 2.206887 3.307317 3.307176 6.057789 7 Br 4.159106 2.353190 3.438382 3.438513 4.953184 8 Br 2.353205 4.158516 3.438153 3.438337 3.733712 6 7 8 6 Cl 0.000000 7 Br 3.733741 0.000000 8 Br 4.951068 6.342848 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 1.053331 0.499459 0.000073 2 13 0 -1.053301 -0.498977 0.000083 3 17 0 -0.000013 0.000429 -1.328197 4 17 0 -0.000064 0.000329 1.328339 5 17 0 1.420604 2.675559 0.000170 6 17 0 -1.419305 -2.675302 0.000119 7 35 0 -3.102776 0.657376 -0.000134 8 35 0 3.102172 -0.658048 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7168115 0.2740376 0.2194960 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 1819.6905997215 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= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000001 0.000000 0.007792 Ang= -0.89 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) = -7469.13356830 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0048 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 -0.297608148 0.297657338 -0.003334652 2 13 0.297574260 -0.297665713 0.003209141 3 17 -0.297462988 -0.297561473 0.000052181 4 17 0.297489341 0.297563583 0.000055648 5 17 0.010331709 -0.010329769 -0.015266278 6 17 -0.010319113 0.010315715 0.015276882 7 35 -0.009821206 0.009828309 -0.016022432 8 35 0.009816145 -0.009807988 0.016029510 ------------------------------------------------------------------- Cartesian Forces: Max 0.297665713 RMS 0.172023539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287585777 RMS 0.099014496 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68149. Iteration 1 RMS(Cart)= 0.08600658 RMS(Int)= 0.09171399 Iteration 2 RMS(Cart)= 0.06179930 RMS(Int)= 0.02305358 Iteration 3 RMS(Cart)= 0.02124794 RMS(Int)= 0.00092153 Iteration 4 RMS(Cart)= 0.00000599 RMS(Int)= 0.00092152 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33945 0.28759 0.47447 0.00000 0.47447 3.81392 R2 3.33956 0.28752 0.47449 0.00000 0.47449 3.81405 R3 4.17039 -0.02089 -0.07017 0.00000 -0.07017 4.10022 R4 4.44691 -0.02109 -0.07795 0.00000 -0.07795 4.36897 R5 3.33961 0.28749 0.47451 0.00000 0.47451 3.81411 R6 3.33946 0.28759 0.47447 0.00000 0.47447 3.81393 R7 4.17041 -0.02089 -0.07015 0.00000 -0.07015 4.10027 R8 4.44688 -0.02110 -0.07798 0.00000 -0.07798 4.36891 A1 1.70105 -0.01230 0.14610 0.00000 0.14631 1.84736 A2 1.95809 0.00087 -0.03723 0.00000 -0.03737 1.92072 A3 1.96059 0.00187 -0.03402 0.00000 -0.03465 1.92594 A4 1.95807 0.00086 -0.03725 0.00000 -0.03739 1.92068 A5 1.96072 0.00185 -0.03405 0.00000 -0.03468 1.92604 A6 1.91785 0.00515 0.00674 0.00000 0.00407 1.92192 A7 1.70103 -0.01229 0.14610 0.00000 0.14631 1.84734 A8 1.95793 0.00087 -0.03719 0.00000 -0.03734 1.92059 A9 1.96075 0.00186 -0.03407 0.00000 -0.03469 1.92606 A10 1.95786 0.00088 -0.03719 0.00000 -0.03733 1.92052 A11 1.96092 0.00184 -0.03409 0.00000 -0.03472 1.92620 A12 1.91787 0.00515 0.00674 0.00000 0.00406 1.92194 A13 1.44055 0.01229 -0.14610 0.00000 -0.14631 1.29423 A14 1.44056 0.01229 -0.14610 0.00000 -0.14631 1.29425 D1 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D2 -2.05437 0.00521 -0.02195 0.00000 -0.02056 -2.07493 D3 2.05796 -0.00377 0.02689 0.00000 0.02578 2.08374 D4 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D5 2.05438 -0.00520 0.02196 0.00000 0.02057 2.07495 D6 -2.05786 0.00376 -0.02694 0.00000 -0.02582 -2.08368 D7 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D8 -2.05371 0.00519 -0.02201 0.00000 -0.02062 -2.07433 D9 2.05858 -0.00378 0.02685 0.00000 0.02574 2.08432 D10 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D11 2.05377 -0.00519 0.02200 0.00000 0.02061 2.07438 D12 -2.05845 0.00377 -0.02689 0.00000 -0.02578 -2.08422 Item Value Threshold Converged? Maximum Force 0.287586 0.000450 NO RMS Force 0.099014 0.000300 NO Maximum Displacement 0.376799 0.001800 NO RMS Displacement 0.133715 0.001200 NO Predicted change in Energy=-1.006484D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.149238 3.212023 -0.005558 2 13 0 1.870121 1.491295 0.005221 3 17 0 -0.128944 1.213055 -0.000016 4 17 0 2.148267 3.490272 -0.000005 5 17 0 -0.728876 4.090163 1.773648 6 17 0 2.747664 0.613922 -1.774674 7 35 0 2.807608 0.553559 1.899098 8 35 0 -0.787788 4.148856 -1.900149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.433610 0.000000 3 Cl 2.018239 2.018342 0.000000 4 Cl 2.018309 2.018242 3.220467 0.000000 5 Cl 2.169744 4.078753 3.432718 3.432735 0.000000 6 Cl 4.078200 2.169768 3.432673 3.432509 6.063099 7 Br 4.214508 2.311926 3.558779 3.558877 5.003002 8 Br 2.311957 4.213970 3.558582 3.558750 3.674738 6 7 8 6 Cl 0.000000 7 Br 3.674756 0.000000 8 Br 5.001092 6.347228 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 1.111894 0.494530 0.000044 2 13 0 -1.111859 -0.494096 0.000064 3 17 0 0.000001 0.000432 -1.610188 4 17 0 -0.000068 0.000304 1.610279 5 17 0 1.514442 2.626605 0.000164 6 17 0 -1.513262 -2.626411 0.000083 7 35 0 -3.098125 0.689015 -0.000102 8 35 0 3.097572 -0.689628 -0.000102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6727108 0.2627025 0.2185564 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 1760.4363651993 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= 6.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000002 0.000000 0.008958 Ang= -1.03 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) = -7469.43663548 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0051 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 -0.119738457 0.119756974 -0.002488577 2 13 0.119721464 -0.119762875 0.002425840 3 17 -0.069337332 -0.069376550 0.000019055 4 17 0.069349992 0.069378892 0.000021333 5 17 0.008973098 -0.008971867 -0.008953647 6 17 -0.008968177 0.008964662 0.008966124 7 35 -0.008617499 0.008621945 -0.009731038 8 35 0.008616912 -0.008611181 0.009740910 ------------------------------------------------------------------- Cartesian Forces: Max 0.119762875 RMS 0.056855098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082700169 RMS 0.033586390 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99980. Iteration 1 RMS(Cart)= 0.09855639 RMS(Int)= 0.09169327 Iteration 2 RMS(Cart)= 0.05887490 RMS(Int)= 0.02304369 Iteration 3 RMS(Cart)= 0.02036837 RMS(Int)= 0.00110786 Iteration 4 RMS(Cart)= 0.00000527 RMS(Int)= 0.00110785 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81392 0.08270 0.47437 0.00000 0.47437 4.28829 R2 3.81405 0.08267 0.47440 0.00000 0.47440 4.28845 R3 4.10022 -0.01460 -0.07016 0.00000 -0.07016 4.03007 R4 4.36897 -0.01496 -0.07793 0.00000 -0.07793 4.29104 R5 3.81411 0.08266 0.47441 0.00000 0.47441 4.28853 R6 3.81393 0.08270 0.47437 0.00000 0.47437 4.28830 R7 4.10027 -0.01461 -0.07013 0.00000 -0.07013 4.03014 R8 4.36891 -0.01496 -0.07796 0.00000 -0.07796 4.29094 A1 1.84736 -0.04561 0.14629 0.00000 0.14642 1.99379 A2 1.92072 0.00834 -0.03737 0.00000 -0.03760 1.88312 A3 1.92594 0.00914 -0.03464 0.00000 -0.03550 1.89045 A4 1.92068 0.00833 -0.03738 0.00000 -0.03762 1.88307 A5 1.92604 0.00913 -0.03468 0.00000 -0.03554 1.89050 A6 1.92192 0.00899 0.00407 0.00000 0.00083 1.92274 A7 1.84734 -0.04560 0.14628 0.00000 0.14642 1.99376 A8 1.92059 0.00833 -0.03733 0.00000 -0.03757 1.88303 A9 1.92606 0.00914 -0.03469 0.00000 -0.03554 1.89052 A10 1.92052 0.00834 -0.03733 0.00000 -0.03756 1.88296 A11 1.92620 0.00913 -0.03471 0.00000 -0.03557 1.89064 A12 1.92194 0.00899 0.00406 0.00000 0.00082 1.92276 A13 1.29423 0.04561 -0.14628 0.00000 -0.14642 1.14782 A14 1.29425 0.04560 -0.14628 0.00000 -0.14642 1.14783 D1 -0.00016 0.00000 0.00001 0.00000 0.00000 -0.00016 D2 -2.07493 0.01187 -0.02056 0.00000 -0.01893 -2.09385 D3 2.08374 -0.01093 0.02578 0.00000 0.02447 2.10822 D4 0.00016 0.00000 -0.00001 0.00000 0.00000 0.00016 D5 2.07495 -0.01187 0.02056 0.00000 0.01893 2.09388 D6 -2.08368 0.01093 -0.02582 0.00000 -0.02450 -2.10819 D7 0.00016 0.00000 -0.00001 0.00000 0.00000 0.00016 D8 -2.07433 0.01186 -0.02061 0.00000 -0.01898 -2.09332 D9 2.08432 -0.01094 0.02573 0.00000 0.02443 2.10874 D10 -0.00016 0.00000 0.00001 0.00000 0.00000 -0.00016 D11 2.07438 -0.01186 0.02060 0.00000 0.01898 2.09335 D12 -2.08422 0.01093 -0.02577 0.00000 -0.02446 -2.10868 Item Value Threshold Converged? Maximum Force 0.082700 0.000450 NO RMS Force 0.033586 0.000300 NO Maximum Displacement 0.394890 0.001800 NO RMS Displacement 0.137260 0.001200 NO Predicted change in Energy=-7.662149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.138447 3.222783 -0.008151 2 13 0 1.880894 1.480515 0.007783 3 17 0 -0.337910 1.004093 -0.000029 4 17 0 2.357207 3.699219 -0.000010 5 17 0 -0.723109 4.084388 1.742112 6 17 0 2.741959 0.619608 -1.743110 7 35 0 2.802158 0.559065 1.867392 8 35 0 -0.782354 4.143478 -1.868422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.464118 0.000000 3 Cl 2.269266 2.269390 0.000000 4 Cl 2.269351 2.269269 3.811477 0.000000 5 Cl 2.132619 4.070490 3.559726 3.559732 0.000000 6 Cl 4.069997 2.132656 3.559741 3.559556 6.013167 7 Br 4.208137 2.270670 3.680400 3.680453 4.987094 8 Br 2.270718 4.207661 3.680239 3.680377 3.611504 6 7 8 6 Cl 0.000000 7 Br 3.611512 0.000000 8 Br 4.985393 6.297066 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 1.132324 0.485835 0.000019 2 13 0 -1.132293 -0.485445 0.000044 3 17 0 0.000013 0.000442 -1.905718 4 17 0 -0.000076 0.000266 1.905759 5 17 0 1.548718 2.577408 0.000171 6 17 0 -1.547664 -2.577259 0.000038 7 35 0 -3.070486 0.697497 -0.000071 8 35 0 3.069992 -0.698059 -0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6259239 0.2553209 0.2217746 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 1719.2946628359 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= 6.69D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000004 0.000001 0.004425 Ang= -0.51 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) = -7469.47881783 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.062760918 0.062762088 -0.001748385 2 13 0.062753759 -0.062763848 0.001706436 3 17 0.013306696 0.013294043 0.000006412 4 17 -0.013301243 -0.013293062 0.000007461 5 17 0.007504090 -0.007503504 -0.001446531 6 17 -0.007506446 0.007502977 0.001461203 7 35 -0.007294656 0.007296508 -0.002269264 8 35 0.007298718 -0.007295203 0.002282667 ------------------------------------------------------------------- Cartesian Forces: Max 0.062763848 RMS 0.026553036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061522209 RMS 0.023812977 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08943 0.10119 0.13131 0.14461 Eigenvalues --- 0.16552 0.17088 0.17274 0.18558 0.18822 Eigenvalues --- 0.21446 0.21446 0.21493 0.21493 0.27704 Eigenvalues --- 2.17099 2.72838 2.84104 RFO step: Lambda=-6.23217445D-02 EMin= 8.88201640D-02 Quartic linear search produced a step of -0.21607. Iteration 1 RMS(Cart)= 0.12801116 RMS(Int)= 0.00996520 Iteration 2 RMS(Cart)= 0.01214184 RMS(Int)= 0.00185188 Iteration 3 RMS(Cart)= 0.00008872 RMS(Int)= 0.00185093 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00185093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28829 0.01052 -0.10250 0.05175 -0.05075 4.23754 R2 4.28845 0.01051 -0.10250 0.05175 -0.05075 4.23770 R3 4.03007 -0.00725 0.01516 -0.03901 -0.02385 4.00621 R4 4.29104 -0.00779 0.01684 -0.05963 -0.04279 4.24825 R5 4.28853 0.01051 -0.10250 0.05175 -0.05076 4.23777 R6 4.28830 0.01052 -0.10250 0.05175 -0.05075 4.23755 R7 4.03014 -0.00726 0.01515 -0.03904 -0.02389 4.00625 R8 4.29094 -0.00778 0.01684 -0.05958 -0.04273 4.24821 A1 1.99379 -0.06152 -0.03164 -0.18733 -0.22040 1.77339 A2 1.88312 0.01188 0.00812 0.02995 0.03474 1.91786 A3 1.89045 0.01257 0.00767 0.03278 0.03740 1.92784 A4 1.88307 0.01188 0.00813 0.02995 0.03474 1.91781 A5 1.89050 0.01257 0.00768 0.03274 0.03737 1.92787 A6 1.92274 0.01423 -0.00018 0.06837 0.06454 1.98729 A7 1.99376 -0.06152 -0.03164 -0.18733 -0.22039 1.77337 A8 1.88303 0.01187 0.00812 0.02994 0.03473 1.91775 A9 1.89052 0.01257 0.00768 0.03276 0.03739 1.92791 A10 1.88296 0.01188 0.00812 0.02997 0.03476 1.91772 A11 1.89064 0.01257 0.00768 0.03274 0.03737 1.92801 A12 1.92276 0.01423 -0.00018 0.06836 0.06454 1.98730 A13 1.14782 0.06152 0.03164 0.18733 0.22039 1.36821 A14 1.14783 0.06152 0.03164 0.18733 0.22039 1.36822 D1 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D2 -2.09385 0.01548 0.00409 0.05937 0.06338 -2.03047 D3 2.10822 -0.01511 -0.00529 -0.05702 -0.06243 2.04578 D4 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D5 2.09388 -0.01547 -0.00409 -0.05936 -0.06337 2.03051 D6 -2.10819 0.01510 0.00529 0.05701 0.06243 -2.04576 D7 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D8 -2.09332 0.01547 0.00410 0.05932 0.06335 -2.02997 D9 2.10874 -0.01511 -0.00528 -0.05704 -0.06244 2.04630 D10 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D11 2.09335 -0.01547 -0.00410 -0.05933 -0.06336 2.02999 D12 -2.10868 0.01511 0.00528 0.05705 0.06245 -2.04623 Item Value Threshold Converged? Maximum Force 0.061522 0.000450 NO RMS Force 0.023813 0.000300 NO Maximum Displacement 0.247384 0.001800 NO RMS Displacement 0.138206 0.001200 NO Predicted change in Energy=-3.818946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.007537 3.353680 -0.010473 2 13 0 2.011799 1.349617 0.010042 3 17 0 -0.219208 1.122786 -0.000037 4 17 0 2.238503 3.580520 -0.000013 5 17 0 -0.808491 4.169747 1.767875 6 17 0 2.827353 0.534194 -1.768840 7 35 0 2.881675 0.479580 1.891560 8 35 0 -0.861876 4.223024 -1.892548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.834388 0.000000 3 Cl 2.242411 2.242531 0.000000 4 Cl 2.242493 2.242414 3.475744 0.000000 5 Cl 2.119998 4.358572 3.571658 3.571665 0.000000 6 Cl 4.358063 2.120015 3.571643 3.571497 6.240590 7 Br 4.487633 2.248057 3.688811 3.688841 5.220149 8 Br 2.248076 4.487129 3.688644 3.688746 3.661200 6 7 8 6 Cl 0.000000 7 Br 3.661210 0.000000 8 Br 5.218542 6.507459 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 1.319031 0.518502 0.000004 2 13 0 -1.318967 -0.518185 0.000045 3 17 0 0.000013 0.000398 -1.737859 4 17 0 -0.000058 0.000285 1.737885 5 17 0 1.727652 2.598747 0.000127 6 17 0 -1.726654 -2.598631 0.000043 7 35 0 -3.161567 0.769675 -0.000058 8 35 0 3.161080 -0.770181 -0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6391264 0.2415761 0.2054144 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 1699.1454484073 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= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000005 -0.000001 0.012490 Ang= 1.43 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) = -7469.52287911 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.030535026 0.030540241 0.000232531 2 13 0.030527728 -0.030541465 -0.000257447 3 17 0.002043462 0.002028522 0.000005260 4 17 -0.002037206 -0.002027739 0.000006017 5 17 0.004918945 -0.004918566 -0.001176505 6 17 -0.004918701 0.004916504 0.001184680 7 35 -0.003809835 0.003810928 -0.000050962 8 35 0.003810633 -0.003808426 0.000056425 ------------------------------------------------------------------- Cartesian Forces: Max 0.030541465 RMS 0.012754249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023454978 RMS 0.009827761 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.41D-02 DEPred=-3.82D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5291D+00 Trust test= 1.15D+00 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09012 0.10119 0.12865 0.14457 Eigenvalues --- 0.16236 0.17088 0.17664 0.18338 0.19493 Eigenvalues --- 0.19818 0.19819 0.19872 0.19872 0.25867 Eigenvalues --- 2.37290 2.66237 2.84104 RFO step: Lambda=-3.04563195D-03 EMin= 8.88201642D-02 Quartic linear search produced a step of 1.14966. Iteration 1 RMS(Cart)= 0.11448912 RMS(Int)= 0.01868736 Iteration 2 RMS(Cart)= 0.02996165 RMS(Int)= 0.00586233 Iteration 3 RMS(Cart)= 0.00035891 RMS(Int)= 0.00585151 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00585151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23754 0.00864 -0.05834 0.02080 -0.03754 4.20000 R2 4.23770 0.00863 -0.05835 0.02080 -0.03755 4.20015 R3 4.00621 -0.00477 -0.02742 -0.02423 -0.05165 3.95456 R4 4.24825 -0.00299 -0.04919 -0.01209 -0.06128 4.18697 R5 4.23777 0.00862 -0.05835 0.02080 -0.03756 4.20021 R6 4.23755 0.00864 -0.05834 0.02080 -0.03754 4.20001 R7 4.00625 -0.00478 -0.02746 -0.02423 -0.05170 3.95455 R8 4.24821 -0.00299 -0.04913 -0.01210 -0.06123 4.18698 A1 1.77339 -0.02345 -0.25338 0.00658 -0.25134 1.52205 A2 1.91786 0.00236 0.03994 -0.01994 0.00909 1.92695 A3 1.92784 0.00305 0.04299 -0.01483 0.01872 1.94656 A4 1.91781 0.00236 0.03994 -0.01994 0.00909 1.92690 A5 1.92787 0.00304 0.04297 -0.01485 0.01868 1.94655 A6 1.98729 0.00914 0.07420 0.05635 0.12052 2.10781 A7 1.77337 -0.02345 -0.25337 0.00658 -0.25133 1.52204 A8 1.91775 0.00237 0.03993 -0.01990 0.00913 1.92689 A9 1.92791 0.00304 0.04298 -0.01488 0.01865 1.94656 A10 1.91772 0.00237 0.03996 -0.01988 0.00917 1.92689 A11 1.92801 0.00304 0.04296 -0.01489 0.01862 1.94663 A12 1.98730 0.00914 0.07420 0.05635 0.12051 2.10781 A13 1.36821 0.02345 0.25338 -0.00658 0.25133 1.61954 A14 1.36822 0.02345 0.25338 -0.00658 0.25133 1.61955 D1 -0.00017 0.00000 -0.00002 -0.00002 -0.00003 -0.00021 D2 -2.03047 0.00819 0.07287 0.02750 0.09734 -1.93313 D3 2.04578 -0.00754 -0.07178 -0.01989 -0.09002 1.95577 D4 0.00017 0.00000 0.00002 0.00002 0.00003 0.00021 D5 2.03051 -0.00819 -0.07286 -0.02750 -0.09733 1.93317 D6 -2.04576 0.00754 0.07177 0.01987 0.08998 -1.95578 D7 0.00017 0.00000 0.00002 0.00002 0.00003 0.00021 D8 -2.02997 0.00818 0.07283 0.02746 0.09727 -1.93269 D9 2.04630 -0.00754 -0.07179 -0.01991 -0.09004 1.95626 D10 -0.00017 0.00000 -0.00002 -0.00002 -0.00003 -0.00021 D11 2.02999 -0.00818 -0.07284 -0.02747 -0.09730 1.93269 D12 -2.04623 0.00754 0.07180 0.01991 0.09004 -1.95619 Item Value Threshold Converged? Maximum Force 0.023455 0.000450 NO RMS Force 0.009828 0.000300 NO Maximum Displacement 0.273987 0.001800 NO RMS Displacement 0.138353 0.001200 NO Predicted change in Energy=-3.246046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.128397 3.489589 -0.015461 2 13 0 2.147725 1.213702 0.014916 3 17 0 -0.074225 1.267756 -0.000059 4 17 0 2.093515 3.435540 -0.000028 5 17 0 -0.853224 4.214446 1.808945 6 17 0 2.872160 0.489341 -1.809833 7 35 0 2.929138 0.432170 1.935262 8 35 0 -0.909401 4.270603 -1.936176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.218900 0.000000 3 Cl 2.222547 2.222658 0.000000 4 Cl 2.222624 2.222549 3.065679 0.000000 5 Cl 2.092666 4.607461 3.544336 3.544341 0.000000 6 Cl 4.607017 2.092657 3.544347 3.544259 6.391435 7 Br 4.743591 2.215656 3.669314 3.669312 5.350498 8 Br 2.215648 4.743144 3.669217 3.669265 3.745963 6 7 8 6 Cl 0.000000 7 Br 3.745965 0.000000 8 Br 5.349215 6.667532 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 1.503889 0.573478 -0.000022 2 13 0 -1.503803 -0.573301 0.000044 3 17 0 -0.000003 0.000336 -1.532840 4 17 0 -0.000051 0.000277 1.532839 5 17 0 1.792192 2.646188 0.000073 6 17 0 -1.791397 -2.646102 0.000022 7 35 0 -3.233749 0.811047 -0.000031 8 35 0 3.233358 -0.811453 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6523349 0.2337388 0.1937636 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 1692.3380592208 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= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000004 -0.000001 0.003792 Ang= 0.43 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) = -7469.53200502 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0052 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 -0.008466405 0.008473803 0.001517937 2 13 0.008459852 -0.008473870 -0.001519333 3 17 -0.020447188 -0.020463852 0.000003123 4 17 0.020453658 0.020463849 0.000004034 5 17 -0.000389263 0.000389153 0.002399987 6 17 0.000390234 -0.000390900 -0.002402065 7 35 0.001596046 -0.001595721 0.004538441 8 35 -0.001596935 0.001597537 -0.004542123 ------------------------------------------------------------------- Cartesian Forces: Max 0.020463852 RMS 0.009194685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015337510 RMS 0.006552489 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.13D-03 DEPred=-3.25D-03 R= 2.81D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 1.4270D+00 1.8303D+00 Trust test= 2.81D+00 RLast= 6.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09045 0.10119 0.11409 0.15621 Eigenvalues --- 0.16391 0.17088 0.17695 0.17696 0.17763 Eigenvalues --- 0.17763 0.17915 0.20295 0.20543 0.25030 Eigenvalues --- 2.54224 2.55318 2.84104 RFO step: Lambda=-4.75255688D-03 EMin= 8.88201642D-02 Quartic linear search produced a step of -0.29800. Iteration 1 RMS(Cart)= 0.04135625 RMS(Int)= 0.00139192 Iteration 2 RMS(Cart)= 0.00153920 RMS(Int)= 0.00105087 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00105087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20000 0.01534 0.01119 0.07898 0.09017 4.29017 R2 4.20015 0.01533 0.01119 0.07898 0.09017 4.29032 R3 3.95456 0.00236 0.01539 -0.00803 0.00736 3.96192 R4 4.18697 0.00506 0.01826 0.02131 0.03957 4.22654 R5 4.20021 0.01532 0.01119 0.07898 0.09017 4.29039 R6 4.20001 0.01534 0.01119 0.07898 0.09017 4.29018 R7 3.95455 0.00236 0.01541 -0.00803 0.00737 3.96192 R8 4.18698 0.00506 0.01825 0.02130 0.03954 4.22653 A1 1.52205 0.01000 0.07490 -0.00833 0.06752 1.58958 A2 1.92695 -0.00238 -0.00271 -0.01035 -0.01103 1.91591 A3 1.94656 -0.00204 -0.00558 -0.00653 -0.01053 1.93603 A4 1.92690 -0.00238 -0.00271 -0.01035 -0.01104 1.91586 A5 1.94655 -0.00204 -0.00557 -0.00655 -0.01054 1.93601 A6 2.10781 0.00115 -0.03591 0.02954 -0.00533 2.10248 A7 1.52204 0.01000 0.07490 -0.00833 0.06752 1.58956 A8 1.92689 -0.00238 -0.00272 -0.01033 -0.01104 1.91585 A9 1.94656 -0.00204 -0.00556 -0.00656 -0.01053 1.93603 A10 1.92689 -0.00238 -0.00273 -0.01032 -0.01103 1.91586 A11 1.94663 -0.00205 -0.00555 -0.00657 -0.01054 1.93609 A12 2.10781 0.00115 -0.03591 0.02954 -0.00533 2.10248 A13 1.61954 -0.01000 -0.07490 0.00833 -0.06752 1.55202 A14 1.61955 -0.01000 -0.07490 0.00833 -0.06752 1.55203 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 -1.93313 -0.00103 -0.02901 0.01515 -0.01287 -1.94599 D3 1.95577 0.00163 0.02683 -0.01116 0.01505 1.97082 D4 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D5 1.93317 0.00103 0.02901 -0.01515 0.01287 1.94604 D6 -1.95578 -0.00163 -0.02682 0.01114 -0.01506 -1.97084 D7 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D8 -1.93269 -0.00103 -0.02899 0.01512 -0.01288 -1.94557 D9 1.95626 0.00163 0.02683 -0.01118 0.01504 1.97130 D10 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D11 1.93269 0.00103 0.02900 -0.01514 0.01288 1.94557 D12 -1.95619 -0.00163 -0.02683 0.01117 -0.01505 -1.97124 Item Value Threshold Converged? Maximum Force 0.015338 0.000450 NO RMS Force 0.006552 0.000300 NO Maximum Displacement 0.116937 0.001800 NO RMS Displacement 0.042068 0.001200 NO Predicted change in Energy=-4.641548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.114803 3.475990 -0.014569 2 13 0 2.134128 1.227299 0.014031 3 17 0 -0.136103 1.205876 -0.000059 4 17 0 2.155390 3.497419 -0.000024 5 17 0 -0.842602 4.203819 1.811940 6 17 0 2.861533 0.499957 -1.812829 7 35 0 2.928506 0.432813 1.947952 8 35 0 -0.908759 4.269974 -1.948877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.180428 0.000000 3 Cl 2.270261 2.270376 0.000000 4 Cl 2.270340 2.270264 3.240696 0.000000 5 Cl 2.096560 4.577453 3.573534 3.573538 0.000000 6 Cl 4.577017 2.096559 3.573552 3.573468 6.370099 7 Br 4.730131 2.236581 3.712708 3.712699 5.334814 8 Br 2.236587 4.729697 3.712625 3.712664 3.761981 6 7 8 6 Cl 0.000000 7 Br 3.761977 0.000000 8 Br 5.333538 6.680844 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 1.480923 0.579546 -0.000027 2 13 0 -1.480843 -0.579360 0.000043 3 17 0 -0.000007 0.000340 -1.620352 4 17 0 -0.000054 0.000279 1.620344 5 17 0 1.755206 2.658086 0.000068 6 17 0 -1.754417 -2.657993 0.000013 7 35 0 -3.244234 0.796412 -0.000025 8 35 0 3.243852 -0.796828 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6355981 0.2319021 0.1938432 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 1678.0304987966 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003581 Ang= -0.41 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) = -7469.53699191 A.U. after 10 cycles NFock= 10 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 -0.006017886 0.006023513 -0.002181449 2 13 0.006012710 -0.006023935 0.002176614 3 17 -0.004137332 -0.004149194 0.000001188 4 17 0.004142775 0.004149431 0.000001647 5 17 0.000509751 -0.000509936 0.001021143 6 17 -0.000509615 0.000508876 -0.001020660 7 35 -0.001183339 0.001183796 -0.000968771 8 35 0.001182936 -0.001182552 0.000970289 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023935 RMS 0.003120835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004239799 RMS 0.001678163 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.99D-03 DEPred=-4.64D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.4000D+00 7.1343D-01 Trust test= 1.07D+00 RLast= 2.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08900 0.10119 0.10156 0.14051 Eigenvalues --- 0.15939 0.17088 0.17262 0.18233 0.18233 Eigenvalues --- 0.18309 0.18309 0.19877 0.20293 0.24920 Eigenvalues --- 2.51692 2.59557 2.84104 RFO step: Lambda=-7.83008501D-04 EMin= 8.88201569D-02 Quartic linear search produced a step of 0.19193. Iteration 1 RMS(Cart)= 0.01243360 RMS(Int)= 0.00009006 Iteration 2 RMS(Cart)= 0.00009462 RMS(Int)= 0.00002766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29017 0.00424 0.01731 0.02739 0.04469 4.33486 R2 4.29032 0.00423 0.01731 0.02739 0.04469 4.33501 R3 3.96192 0.00054 0.00141 -0.00135 0.00006 3.96199 R4 4.22654 -0.00168 0.00759 -0.03070 -0.02311 4.20343 R5 4.29039 0.00423 0.01731 0.02739 0.04469 4.33508 R6 4.29018 0.00424 0.01731 0.02739 0.04469 4.33487 R7 3.96192 0.00054 0.00142 -0.00135 0.00006 3.96199 R8 4.22653 -0.00168 0.00759 -0.03068 -0.02310 4.20343 A1 1.58958 -0.00022 0.01296 -0.01494 -0.00200 1.58757 A2 1.91591 -0.00069 -0.00212 -0.00526 -0.00743 1.90848 A3 1.93603 -0.00055 -0.00202 -0.00365 -0.00571 1.93032 A4 1.91586 -0.00069 -0.00212 -0.00526 -0.00743 1.90844 A5 1.93601 -0.00055 -0.00202 -0.00366 -0.00573 1.93029 A6 2.10248 0.00205 -0.00102 0.02245 0.02137 2.12385 A7 1.58956 -0.00022 0.01296 -0.01494 -0.00200 1.58756 A8 1.91585 -0.00069 -0.00212 -0.00525 -0.00742 1.90843 A9 1.93603 -0.00055 -0.00202 -0.00366 -0.00573 1.93030 A10 1.91586 -0.00069 -0.00212 -0.00524 -0.00740 1.90845 A11 1.93609 -0.00055 -0.00202 -0.00367 -0.00574 1.93035 A12 2.10248 0.00205 -0.00102 0.02245 0.02137 2.12385 A13 1.55202 0.00022 -0.01296 0.01494 0.00200 1.55402 A14 1.55203 0.00022 -0.01296 0.01494 0.00200 1.55404 D1 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D2 -1.94599 0.00094 -0.00247 0.01239 0.00991 -1.93608 D3 1.97082 -0.00079 0.00289 -0.01096 -0.00806 1.96276 D4 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D5 1.94604 -0.00094 0.00247 -0.01239 -0.00991 1.93613 D6 -1.97084 0.00079 -0.00289 0.01095 0.00805 -1.96279 D7 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D8 -1.94557 0.00094 -0.00247 0.01236 0.00989 -1.93569 D9 1.97130 -0.00080 0.00289 -0.01098 -0.00808 1.96322 D10 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D11 1.94557 -0.00094 0.00247 -0.01238 -0.00990 1.93567 D12 -1.97124 0.00079 -0.00289 0.01097 0.00807 -1.96317 Item Value Threshold Converged? Maximum Force 0.004240 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.024307 0.001800 NO RMS Displacement 0.012400 0.001200 NO Predicted change in Energy=-4.899645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.127665 3.488848 -0.016476 2 13 0 2.146991 1.214439 0.015918 3 17 0 -0.146898 1.195076 -0.000069 4 17 0 2.166185 3.508218 -0.000029 5 17 0 -0.841429 4.202631 1.821119 6 17 0 2.860373 0.501095 -1.821995 7 35 0 2.922643 0.438695 1.950953 8 35 0 -0.902909 4.264145 -1.951856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.216838 0.000000 3 Cl 2.293911 2.294026 0.000000 4 Cl 2.293991 2.293914 3.271234 0.000000 5 Cl 2.096592 4.595508 3.583921 3.583926 0.000000 6 Cl 4.595100 2.096592 3.583950 3.583886 6.377851 7 Br 4.741159 2.224359 3.714926 3.714906 5.324688 8 Br 2.224361 4.740752 3.714863 3.714887 3.773977 6 7 8 6 Cl 0.000000 7 Br 3.773978 0.000000 8 Br 5.323504 6.670894 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 1.498040 0.585745 -0.000035 2 13 0 -1.497962 -0.585587 0.000042 3 17 0 -0.000011 0.000323 -1.635625 4 17 0 -0.000054 0.000274 1.635610 5 17 0 1.748106 2.667371 0.000049 6 17 0 -1.747371 -2.667291 0.000000 7 35 0 -3.238289 0.799707 -0.000015 8 35 0 3.237934 -0.800094 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6291534 0.2320685 0.1938708 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 1674.9980860239 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000042 Ang= 0.00 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) = -7469.53755256 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000766847 0.000771648 0.000799857 2 13 0.000762146 -0.000771655 -0.000800313 3 17 -0.000180125 -0.000189739 -0.000000054 4 17 0.000185084 0.000189832 0.000000115 5 17 0.000330676 -0.000330915 0.000522217 6 17 -0.000330846 0.000330437 -0.000521599 7 35 0.000208791 -0.000208611 0.001512847 8 35 -0.000208879 0.000209003 -0.001513071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513071 RMS 0.000629603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462501 RMS 0.000577565 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.61D-04 DEPred=-4.90D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.4000D+00 3.1451D-01 Trust test= 1.14D+00 RLast= 1.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06731 0.08882 0.10119 0.11215 0.13411 Eigenvalues --- 0.16016 0.17088 0.17177 0.18190 0.18190 Eigenvalues --- 0.18269 0.18270 0.19944 0.20342 0.25310 Eigenvalues --- 2.52612 2.59926 2.84104 RFO step: Lambda=-1.20080404D-04 EMin= 6.73068945D-02 Quartic linear search produced a step of 0.12865. Iteration 1 RMS(Cart)= 0.00830090 RMS(Int)= 0.00003531 Iteration 2 RMS(Cart)= 0.00002783 RMS(Int)= 0.00001435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33486 0.00042 0.00575 0.00524 0.01099 4.34586 R2 4.33501 0.00041 0.00575 0.00524 0.01099 4.34601 R3 3.96199 0.00023 0.00001 0.00064 0.00065 3.96264 R4 4.20343 0.00146 -0.00297 0.01785 0.01488 4.21831 R5 4.33508 0.00041 0.00575 0.00524 0.01099 4.34607 R6 4.33487 0.00042 0.00575 0.00524 0.01099 4.34586 R7 3.96199 0.00023 0.00001 0.00064 0.00065 3.96263 R8 4.20343 0.00146 -0.00297 0.01785 0.01487 4.21830 A1 1.58757 -0.00044 -0.00026 -0.00594 -0.00621 1.58136 A2 1.90848 -0.00038 -0.00096 -0.00283 -0.00381 1.90467 A3 1.93032 -0.00019 -0.00074 -0.00127 -0.00202 1.92830 A4 1.90844 -0.00038 -0.00096 -0.00283 -0.00381 1.90463 A5 1.93029 -0.00019 -0.00074 -0.00127 -0.00202 1.92827 A6 2.12385 0.00112 0.00275 0.00965 0.01240 2.13625 A7 1.58756 -0.00043 -0.00026 -0.00594 -0.00621 1.58135 A8 1.90843 -0.00038 -0.00095 -0.00283 -0.00381 1.90462 A9 1.93030 -0.00019 -0.00074 -0.00127 -0.00203 1.92827 A10 1.90845 -0.00038 -0.00095 -0.00282 -0.00380 1.90466 A11 1.93035 -0.00019 -0.00074 -0.00128 -0.00203 1.92832 A12 2.12385 0.00112 0.00275 0.00965 0.01240 2.13625 A13 1.55402 0.00044 0.00026 0.00594 0.00621 1.56023 A14 1.55404 0.00043 0.00026 0.00594 0.00621 1.56025 D1 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D2 -1.93608 0.00063 0.00128 0.00573 0.00698 -1.92910 D3 1.96276 -0.00042 -0.00104 -0.00405 -0.00508 1.95768 D4 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D5 1.93613 -0.00063 -0.00128 -0.00573 -0.00699 1.92914 D6 -1.96279 0.00042 0.00104 0.00405 0.00507 -1.95771 D7 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D8 -1.93569 0.00063 0.00127 0.00572 0.00697 -1.92872 D9 1.96322 -0.00042 -0.00104 -0.00406 -0.00509 1.95813 D10 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D11 1.93567 -0.00063 -0.00127 -0.00572 -0.00697 1.92869 D12 -1.96317 0.00042 0.00104 0.00406 0.00509 -1.95808 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.023669 0.001800 NO RMS Displacement 0.008298 0.001200 NO Predicted change in Energy=-6.653494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.134144 3.495326 -0.016677 2 13 0 2.153470 1.207961 0.016110 3 17 0 -0.146282 1.195689 -0.000076 4 17 0 2.165571 3.507605 -0.000033 5 17 0 -0.838378 4.199570 1.828651 6 17 0 2.857330 0.504126 -1.829515 7 35 0 2.924989 0.436359 1.963478 8 35 0 -0.905265 4.266511 -1.964372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.235164 0.000000 3 Cl 2.299729 2.299841 0.000000 4 Cl 2.299808 2.299732 3.269499 0.000000 5 Cl 2.096937 4.602845 3.584208 3.584217 0.000000 6 Cl 4.602453 2.096935 3.584242 3.584191 6.379400 7 Br 4.757792 2.232230 3.723551 3.723526 5.323802 8 Br 2.232234 4.757404 3.723502 3.723520 3.794204 6 7 8 6 Cl 0.000000 7 Br 3.794202 0.000000 8 Br 5.322673 6.690958 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 1.503821 0.596065 -0.000037 2 13 0 -1.503746 -0.595920 0.000042 3 17 0 -0.000014 0.000311 -1.634758 4 17 0 -0.000055 0.000269 1.634741 5 17 0 1.728677 2.680911 0.000038 6 17 0 -1.727977 -2.680832 -0.000008 7 35 0 -3.249819 0.794793 -0.000010 8 35 0 3.249484 -0.795168 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6258081 0.2312372 0.1929442 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 1671.1640365452 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= 6.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 0.000000 -0.001942 Ang= 0.22 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) = -7469.53760059 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000129696 0.000134318 -0.000856566 2 13 0.000125264 -0.000134449 0.000856566 3 17 0.000312396 0.000303563 -0.000000540 4 17 -0.000307734 -0.000303455 -0.000000470 5 17 0.000174023 -0.000174216 -0.000011010 6 17 -0.000174075 0.000173887 0.000011256 7 35 -0.000495474 0.000495702 -0.000866004 8 35 0.000495296 -0.000495350 0.000866767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866767 RMS 0.000433837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097982 RMS 0.000344834 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 6 7 8 9 10 DE= -4.80D-05 DEPred=-6.65D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 2.4000D+00 1.2589D-01 Trust test= 7.22D-01 RLast= 4.20D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06084 0.08882 0.10119 0.13182 0.15008 Eigenvalues --- 0.16135 0.17088 0.17270 0.18124 0.18125 Eigenvalues --- 0.18208 0.18208 0.20012 0.20389 0.25869 Eigenvalues --- 2.53216 2.59764 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.14729236D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78144 0.21856 Iteration 1 RMS(Cart)= 0.00251535 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34586 -0.00042 -0.00240 0.00078 -0.00162 4.34423 R2 4.34601 -0.00042 -0.00240 0.00078 -0.00163 4.34438 R3 3.96264 -0.00013 -0.00014 -0.00024 -0.00039 3.96225 R4 4.21831 -0.00110 -0.00325 -0.00368 -0.00693 4.21138 R5 4.34607 -0.00043 -0.00240 0.00078 -0.00163 4.34444 R6 4.34586 -0.00042 -0.00240 0.00078 -0.00162 4.34424 R7 3.96263 -0.00013 -0.00014 -0.00024 -0.00039 3.96225 R8 4.21830 -0.00110 -0.00325 -0.00368 -0.00693 4.21138 A1 1.58136 0.00023 0.00136 -0.00095 0.00041 1.58177 A2 1.90467 -0.00018 0.00083 -0.00151 -0.00067 1.90400 A3 1.92830 -0.00017 0.00044 -0.00097 -0.00052 1.92778 A4 1.90463 -0.00018 0.00083 -0.00151 -0.00067 1.90396 A5 1.92827 -0.00017 0.00044 -0.00097 -0.00052 1.92774 A6 2.13625 0.00040 -0.00271 0.00430 0.00159 2.13784 A7 1.58135 0.00023 0.00136 -0.00095 0.00041 1.58175 A8 1.90462 -0.00018 0.00083 -0.00151 -0.00067 1.90395 A9 1.92827 -0.00017 0.00044 -0.00097 -0.00052 1.92775 A10 1.90466 -0.00018 0.00083 -0.00150 -0.00067 1.90399 A11 1.92832 -0.00017 0.00044 -0.00097 -0.00052 1.92780 A12 2.13625 0.00040 -0.00271 0.00430 0.00159 2.13784 A13 1.56023 -0.00023 -0.00136 0.00095 -0.00041 1.55983 A14 1.56025 -0.00023 -0.00136 0.00095 -0.00041 1.55984 D1 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D2 -1.92910 0.00013 -0.00153 0.00218 0.00066 -1.92844 D3 1.95768 -0.00011 0.00111 -0.00159 -0.00048 1.95720 D4 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D5 1.92914 -0.00013 0.00153 -0.00218 -0.00066 1.92848 D6 -1.95771 0.00011 -0.00111 0.00159 0.00048 -1.95723 D7 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D8 -1.92872 0.00013 -0.00152 0.00217 0.00065 -1.92807 D9 1.95813 -0.00011 0.00111 -0.00160 -0.00049 1.95764 D10 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D11 1.92869 -0.00013 0.00152 -0.00218 -0.00066 1.92804 D12 -1.95808 0.00011 -0.00111 0.00160 0.00049 -1.95759 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.006044 0.001800 NO RMS Displacement 0.002515 0.001200 NO Predicted change in Energy=-1.054130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.133478 3.494661 -0.017044 2 13 0 2.152804 1.208626 0.016476 3 17 0 -0.146082 1.195888 -0.000080 4 17 0 2.165372 3.507406 -0.000036 5 17 0 -0.836761 4.197950 1.828779 6 17 0 2.855715 0.505737 -1.829640 7 35 0 2.921793 0.439557 1.961647 8 35 0 -0.902073 4.263321 -1.962535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.233290 0.000000 3 Cl 2.298870 2.298981 0.000000 4 Cl 2.298948 2.298873 3.268934 0.000000 5 Cl 2.096733 4.599783 3.582477 3.582488 0.000000 6 Cl 4.599396 2.096731 3.582510 3.582462 6.375802 7 Br 4.752216 2.228564 3.719175 3.719148 5.316944 8 Br 2.228567 4.751833 3.719125 3.719144 3.792440 6 7 8 6 Cl 0.000000 7 Br 3.792440 0.000000 8 Br 5.315832 6.681491 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 1.503078 0.595394 -0.000036 2 13 0 -1.503003 -0.595252 0.000041 3 17 0 -0.000013 0.000306 -1.634475 4 17 0 -0.000055 0.000266 1.634459 5 17 0 1.726464 2.680193 0.000035 6 17 0 -1.725773 -2.680115 -0.000010 7 35 0 -3.244955 0.794750 -0.000009 8 35 0 3.244625 -0.795119 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6261096 0.2318421 0.1933843 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 1672.6433453090 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000048 Ang= 0.01 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) = -7469.53761311 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000149866 -0.000145322 -0.000057828 2 13 -0.000154358 0.000145254 0.000058344 3 17 0.000156010 0.000147221 -0.000000490 4 17 -0.000151427 -0.000147130 -0.000000454 5 17 0.000109400 -0.000109549 0.000078468 6 17 -0.000109399 0.000109271 -0.000078286 7 35 -0.000079211 0.000079385 0.000059999 8 35 0.000079119 -0.000079131 -0.000059752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156010 RMS 0.000107679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297734 RMS 0.000149925 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 6 7 8 9 10 11 DE= -1.25D-05 DEPred=-1.05D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 2.4000D+00 3.2613D-02 Trust test= 1.19D+00 RLast= 1.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06253 0.08882 0.10119 0.11865 0.14492 Eigenvalues --- 0.16402 0.17088 0.17568 0.18126 0.18126 Eigenvalues --- 0.18210 0.18210 0.20013 0.20390 0.21168 Eigenvalues --- 2.53191 2.59765 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.92851491D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34823 -0.29358 -0.05465 Iteration 1 RMS(Cart)= 0.00247899 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34423 -0.00024 0.00004 -0.00157 -0.00154 4.34270 R2 4.34438 -0.00024 0.00003 -0.00157 -0.00154 4.34284 R3 3.96225 0.00000 -0.00010 0.00017 0.00007 3.96232 R4 4.21138 0.00000 -0.00160 0.00078 -0.00082 4.21056 R5 4.34444 -0.00025 0.00003 -0.00157 -0.00154 4.34290 R6 4.34424 -0.00024 0.00004 -0.00157 -0.00154 4.34271 R7 3.96225 0.00000 -0.00010 0.00017 0.00007 3.96232 R8 4.21138 0.00000 -0.00160 0.00078 -0.00082 4.21056 A1 1.58177 0.00019 -0.00020 0.00091 0.00071 1.58248 A2 1.90400 -0.00015 -0.00044 -0.00072 -0.00116 1.90284 A3 1.92778 -0.00011 -0.00029 -0.00041 -0.00071 1.92707 A4 1.90396 -0.00015 -0.00044 -0.00071 -0.00116 1.90280 A5 1.92774 -0.00011 -0.00029 -0.00041 -0.00071 1.92704 A6 2.13784 0.00030 0.00123 0.00121 0.00244 2.14028 A7 1.58175 0.00019 -0.00020 0.00091 0.00072 1.58247 A8 1.90395 -0.00015 -0.00044 -0.00072 -0.00116 1.90280 A9 1.92775 -0.00011 -0.00029 -0.00041 -0.00071 1.92704 A10 1.90399 -0.00015 -0.00044 -0.00071 -0.00116 1.90283 A11 1.92780 -0.00011 -0.00029 -0.00041 -0.00071 1.92709 A12 2.13784 0.00030 0.00123 0.00121 0.00244 2.14029 A13 1.55983 -0.00019 0.00020 -0.00091 -0.00071 1.55911 A14 1.55984 -0.00019 0.00020 -0.00091 -0.00072 1.55912 D1 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D2 -1.92844 0.00012 0.00061 0.00053 0.00113 -1.92731 D3 1.95720 -0.00006 -0.00045 -0.00014 -0.00058 1.95662 D4 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D5 1.92848 -0.00012 -0.00061 -0.00053 -0.00114 1.92734 D6 -1.95723 0.00006 0.00044 0.00014 0.00058 -1.95665 D7 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D8 -1.92807 0.00011 0.00061 0.00052 0.00113 -1.92694 D9 1.95764 -0.00006 -0.00045 -0.00015 -0.00059 1.95704 D10 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D11 1.92804 -0.00011 -0.00061 -0.00052 -0.00113 1.92691 D12 -1.95759 0.00006 0.00045 0.00014 0.00059 -1.95700 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.004992 0.001800 NO RMS Displacement 0.002479 0.001200 NO Predicted change in Energy=-2.489637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.132657 3.493843 -0.017303 2 13 0 2.151984 1.209445 0.016733 3 17 0 -0.146080 1.195889 -0.000087 4 17 0 2.165372 3.507405 -0.000041 5 17 0 -0.834124 4.195309 1.829948 6 17 0 2.853083 0.508364 -1.830803 7 35 0 2.919383 0.441971 1.962665 8 35 0 -0.899671 4.260921 -1.963546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.230978 0.000000 3 Cl 2.298058 2.298165 0.000000 4 Cl 2.298134 2.298061 3.268933 0.000000 5 Cl 2.096771 4.595647 3.580357 3.580370 0.000000 6 Cl 4.595270 2.096769 3.580389 3.580346 6.371040 7 Br 4.748594 2.228132 3.717237 3.717209 5.309800 8 Br 2.228134 4.748222 3.717189 3.717207 3.794627 6 7 8 6 Cl 0.000000 7 Br 3.794629 0.000000 8 Br 5.308716 6.677177 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 1.501338 0.596641 -0.000036 2 13 0 -1.501265 -0.596504 0.000040 3 17 0 -0.000013 0.000297 -1.634474 4 17 0 -0.000055 0.000260 1.634459 5 17 0 1.719127 2.682071 0.000030 6 17 0 -1.718453 -2.681994 -0.000013 7 35 0 -3.243203 0.792821 -0.000007 8 35 0 3.242882 -0.793180 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6258750 0.2322512 0.1936464 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 1673.3195852412 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000501 Ang= 0.06 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) = -7469.53761680 A.U. after 7 cycles NFock= 7 Conv=0.31D-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 0.000115106 -0.000110639 0.000065105 2 13 -0.000119495 0.000110549 -0.000064376 3 17 0.000039302 0.000030679 -0.000000461 4 17 -0.000034895 -0.000030602 -0.000000471 5 17 0.000049956 -0.000050046 0.000040933 6 17 -0.000049876 0.000049831 -0.000040800 7 35 0.000011592 -0.000011456 0.000133680 8 35 -0.000011690 0.000011686 -0.000133611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133680 RMS 0.000069097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131462 RMS 0.000077044 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.69D-06 DEPred=-2.49D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-03 DXNew= 2.4000D+00 1.8650D-02 Trust test= 1.48D+00 RLast= 6.22D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06015 0.08826 0.08882 0.10119 0.13863 Eigenvalues --- 0.16241 0.17088 0.17263 0.18128 0.18128 Eigenvalues --- 0.18213 0.18213 0.19143 0.20014 0.20393 Eigenvalues --- 2.53158 2.59781 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.38812869D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03041 -1.30884 0.25968 0.01874 Iteration 1 RMS(Cart)= 0.00217778 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34270 -0.00009 -0.00134 0.00027 -0.00106 4.34164 R2 4.34284 -0.00009 -0.00134 0.00027 -0.00107 4.34178 R3 3.96232 0.00000 0.00017 -0.00010 0.00007 3.96239 R4 4.21056 0.00013 0.00081 -0.00004 0.00077 4.21133 R5 4.34290 -0.00010 -0.00134 0.00027 -0.00107 4.34183 R6 4.34271 -0.00009 -0.00134 0.00027 -0.00106 4.34164 R7 3.96232 0.00000 0.00017 -0.00010 0.00007 3.96239 R8 4.21056 0.00013 0.00081 -0.00004 0.00077 4.21133 A1 1.58248 0.00012 0.00074 0.00030 0.00104 1.58353 A2 1.90284 -0.00008 -0.00094 -0.00012 -0.00106 1.90179 A3 1.92707 -0.00005 -0.00054 -0.00004 -0.00059 1.92649 A4 1.90280 -0.00008 -0.00093 -0.00012 -0.00105 1.90175 A5 1.92704 -0.00005 -0.00054 -0.00004 -0.00059 1.92645 A6 2.14028 0.00013 0.00184 0.00008 0.00192 2.14221 A7 1.58247 0.00012 0.00074 0.00030 0.00104 1.58351 A8 1.90280 -0.00008 -0.00094 -0.00012 -0.00105 1.90174 A9 1.92704 -0.00005 -0.00054 -0.00004 -0.00058 1.92646 A10 1.90283 -0.00008 -0.00093 -0.00012 -0.00105 1.90178 A11 1.92709 -0.00005 -0.00055 -0.00004 -0.00059 1.92650 A12 2.14029 0.00013 0.00184 0.00008 0.00192 2.14221 A13 1.55911 -0.00012 -0.00074 -0.00030 -0.00104 1.55807 A14 1.55912 -0.00012 -0.00074 -0.00030 -0.00104 1.55808 D1 -0.00019 0.00000 0.00000 0.00000 0.00001 -0.00019 D2 -1.92731 0.00005 0.00086 0.00003 0.00089 -1.92641 D3 1.95662 -0.00001 -0.00037 0.00007 -0.00030 1.95632 D4 0.00019 0.00000 0.00000 0.00000 -0.00001 0.00019 D5 1.92734 -0.00005 -0.00086 -0.00003 -0.00089 1.92645 D6 -1.95665 0.00001 0.00037 -0.00007 0.00030 -1.95635 D7 0.00019 0.00000 0.00000 0.00000 -0.00001 0.00019 D8 -1.92694 0.00005 0.00085 0.00003 0.00088 -1.92606 D9 1.95704 -0.00001 -0.00038 0.00007 -0.00031 1.95673 D10 -0.00019 0.00000 0.00000 0.00000 0.00001 -0.00019 D11 1.92691 -0.00005 -0.00085 -0.00003 -0.00088 1.92603 D12 -1.95700 0.00001 0.00038 -0.00007 0.00031 -1.95669 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.004602 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-1.034231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.131770 3.492958 -0.017510 2 13 0 2.151098 1.210330 0.016938 3 17 0 -0.146390 1.195576 -0.000097 4 17 0 2.165685 3.507718 -0.000049 5 17 0 -0.831693 4.192874 1.830954 6 17 0 2.850661 0.510781 -1.831799 7 35 0 2.917622 0.443736 1.964027 8 35 0 -0.897921 4.259174 -1.964897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228477 0.000000 3 Cl 2.297495 2.297598 0.000000 4 Cl 2.297569 2.297498 3.269816 0.000000 5 Cl 2.096805 4.591652 3.578572 3.578587 0.000000 6 Cl 4.591288 2.096804 3.578602 3.578566 6.366577 7 Br 4.745844 2.228538 3.716344 3.716314 5.303877 8 Br 2.228540 4.745486 3.716299 3.716315 3.797007 6 7 8 6 Cl 0.000000 7 Br 3.797008 0.000000 8 Br 5.302833 6.674757 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 1.499466 0.597956 -0.000035 2 13 0 -1.499396 -0.597824 0.000039 3 17 0 -0.000013 0.000285 -1.634915 4 17 0 -0.000054 0.000252 1.634900 5 17 0 1.712013 2.683961 0.000024 6 17 0 -1.711364 -2.683887 -0.000016 7 35 0 -3.242461 0.790738 -0.000005 8 35 0 3.242153 -0.791084 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255833 0.2325356 0.1938311 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 1673.6865869201 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_Cl_Trans\hg3117_Cl_Trans_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000533 Ang= 0.06 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) = -7469.53761798 A.U. after 7 cycles NFock= 7 Conv=0.24D-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 0.000002903 0.000001495 -0.000008715 2 13 -0.000007093 -0.000001530 0.000009354 3 17 -0.000001381 -0.000009693 -0.000000429 4 17 0.000005499 0.000009755 -0.000000490 5 17 0.000001825 -0.000001871 0.000002726 6 17 -0.000001685 0.000001708 -0.000002630 7 35 0.000003070 -0.000002983 -0.000001390 8 35 -0.000003138 0.000003119 0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009755 RMS 0.000004644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007139 RMS 0.000004027 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.18D-06 DEPred=-1.03D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-03 DXNew= 2.4000D+00 1.5529D-02 Trust test= 1.14D+00 RLast= 5.18D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06055 0.08633 0.08882 0.10120 0.13585 Eigenvalues --- 0.15754 0.16616 0.17088 0.17691 0.18133 Eigenvalues --- 0.18133 0.18220 0.18220 0.20012 0.20393 Eigenvalues --- 2.53108 2.59816 2.84102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15604 -0.30810 0.18956 -0.03578 -0.00173 Iteration 1 RMS(Cart)= 0.00005085 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34164 0.00001 0.00003 0.00000 0.00003 4.34166 R2 4.34178 0.00000 0.00003 0.00000 0.00003 4.34180 R3 3.96239 0.00000 -0.00001 0.00002 0.00000 3.96239 R4 4.21133 0.00000 0.00001 -0.00001 0.00000 4.21133 R5 4.34183 0.00000 0.00003 0.00000 0.00002 4.34186 R6 4.34164 0.00001 0.00003 0.00000 0.00003 4.34167 R7 3.96239 0.00000 -0.00001 0.00002 0.00001 3.96239 R8 4.21133 0.00000 0.00001 -0.00001 0.00000 4.21133 A1 1.58353 0.00001 0.00006 0.00000 0.00006 1.58358 A2 1.90179 0.00000 -0.00002 -0.00002 -0.00004 1.90175 A3 1.92649 0.00000 -0.00001 0.00002 0.00001 1.92650 A4 1.90175 0.00000 -0.00002 -0.00002 -0.00004 1.90171 A5 1.92645 0.00000 -0.00001 0.00002 0.00001 1.92647 A6 2.14221 0.00000 0.00001 -0.00001 0.00000 2.14221 A7 1.58351 0.00001 0.00006 0.00000 0.00006 1.58357 A8 1.90174 0.00000 -0.00002 -0.00002 -0.00004 1.90170 A9 1.92646 0.00000 -0.00001 0.00002 0.00002 1.92647 A10 1.90178 0.00000 -0.00002 -0.00002 -0.00004 1.90174 A11 1.92650 0.00000 -0.00001 0.00002 0.00001 1.92651 A12 2.14221 0.00000 0.00001 -0.00001 0.00000 2.14221 A13 1.55807 -0.00001 -0.00006 0.00000 -0.00006 1.55801 A14 1.55808 -0.00001 -0.00006 0.00000 -0.00006 1.55802 D1 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D2 -1.92641 0.00000 0.00000 0.00002 0.00003 -1.92639 D3 1.95632 0.00001 0.00002 0.00003 0.00005 1.95636 D4 0.00019 0.00000 0.00000 0.00000 0.00000 0.00018 D5 1.92645 0.00000 0.00000 -0.00003 -0.00003 1.92642 D6 -1.95635 -0.00001 -0.00002 -0.00003 -0.00004 -1.95640 D7 0.00019 0.00000 0.00000 0.00000 0.00000 0.00018 D8 -1.92606 0.00000 0.00000 0.00002 0.00002 -1.92604 D9 1.95673 0.00001 0.00001 0.00002 0.00004 1.95677 D10 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D11 1.92603 0.00000 0.00000 -0.00002 -0.00002 1.92601 D12 -1.95669 -0.00001 -0.00001 -0.00002 -0.00004 -1.95673 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.755461D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2976 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0968 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2285 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2976 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2975 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0968 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2285 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.7294 -DE/DX = 0.0 ! ! A2 A(3,1,5) 108.9643 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.3796 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.9622 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.3776 -DE/DX = 0.0 ! ! A6 A(5,1,8) 122.7393 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.7285 -DE/DX = 0.0 ! ! A8 A(3,2,6) 108.9618 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.3779 -DE/DX = 0.0 ! ! A10 A(4,2,6) 108.9639 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.3803 -DE/DX = 0.0 ! ! A12 A(6,2,7) 122.7396 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.2707 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.2714 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0106 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.3754 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 112.0888 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0106 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.3774 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -112.0907 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0106 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -110.3554 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 112.1124 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0106 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 110.3534 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -112.1103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.131770 3.492958 -0.017510 2 13 0 2.151098 1.210330 0.016938 3 17 0 -0.146390 1.195576 -0.000097 4 17 0 2.165685 3.507718 -0.000049 5 17 0 -0.831693 4.192874 1.830954 6 17 0 2.850661 0.510781 -1.831799 7 35 0 2.917622 0.443736 1.964027 8 35 0 -0.897921 4.259174 -1.964897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228477 0.000000 3 Cl 2.297495 2.297598 0.000000 4 Cl 2.297569 2.297498 3.269816 0.000000 5 Cl 2.096805 4.591652 3.578572 3.578587 0.000000 6 Cl 4.591288 2.096804 3.578602 3.578566 6.366577 7 Br 4.745844 2.228538 3.716344 3.716314 5.303877 8 Br 2.228540 4.745486 3.716299 3.716315 3.797007 6 7 8 6 Cl 0.000000 7 Br 3.797008 0.000000 8 Br 5.302833 6.674757 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 1.499466 0.597956 -0.000035 2 13 0 -1.499396 -0.597824 0.000039 3 17 0 -0.000013 0.000285 -1.634915 4 17 0 -0.000054 0.000252 1.634900 5 17 0 1.712013 2.683961 0.000024 6 17 0 -1.711364 -2.683887 -0.000016 7 35 0 -3.242461 0.790738 -0.000005 8 35 0 3.242153 -0.791084 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255833 0.2325356 0.1938311 ********************************************************************** 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 -- -482.92852-482.92842-101.60399-101.60398-101.55032 Alpha occ. eigenvalues -- -101.55032 -61.89142 -61.89047 -56.40783 -56.40781 Alpha occ. eigenvalues -- -56.40605 -56.40597 -56.40596 -56.40594 -56.16933 Alpha occ. eigenvalues -- -56.16932 -9.52437 -9.52435 -9.46894 -9.46893 Alpha occ. eigenvalues -- -8.60041 -8.60012 -7.28311 -7.28308 -7.28237 Alpha occ. eigenvalues -- -7.28236 -7.27886 -7.27883 -7.22931 -7.22931 Alpha occ. eigenvalues -- -7.22468 -7.22468 -7.22449 -7.22448 -6.54927 Alpha occ. eigenvalues -- -6.54927 -6.54265 -6.54265 -6.54240 -6.54240 Alpha occ. eigenvalues -- -4.24705 -4.24705 -2.80159 -2.80159 -2.80081 Alpha occ. eigenvalues -- -2.80077 -2.79892 -2.79891 -2.66575 -2.66574 Alpha occ. eigenvalues -- -2.66378 -2.66378 -2.66358 -2.66358 -2.65830 Alpha occ. eigenvalues -- -2.65830 -2.65829 -2.65829 -0.90341 -0.88085 Alpha occ. eigenvalues -- -0.83152 -0.82965 -0.78315 -0.78214 -0.50474 Alpha occ. eigenvalues -- -0.50283 -0.45693 -0.42797 -0.42517 -0.40690 Alpha occ. eigenvalues -- -0.40372 -0.39506 -0.38835 -0.36982 -0.35121 Alpha occ. eigenvalues -- -0.34810 -0.34451 -0.34235 -0.32553 -0.31978 Alpha occ. eigenvalues -- -0.31972 -0.31762 Alpha virt. eigenvalues -- -0.05286 -0.03703 -0.02562 0.01779 0.02228 Alpha virt. eigenvalues -- 0.03209 0.03654 0.05695 0.08164 0.11844 Alpha virt. eigenvalues -- 0.12709 0.14901 0.15201 0.16797 0.17983 Alpha virt. eigenvalues -- 0.19321 0.26130 0.29495 0.29694 0.31338 Alpha virt. eigenvalues -- 0.31442 0.33151 0.33778 0.37020 0.37254 Alpha virt. eigenvalues -- 0.38291 0.39164 0.41090 0.42616 0.43975 Alpha virt. eigenvalues -- 0.44057 0.44175 0.44408 0.45650 0.46712 Alpha virt. eigenvalues -- 0.48425 0.50103 0.51970 0.52967 0.53443 Alpha virt. eigenvalues -- 0.53999 0.54813 0.54851 0.55707 0.57167 Alpha virt. eigenvalues -- 0.57750 0.58173 0.61008 0.61856 0.64348 Alpha virt. eigenvalues -- 0.64737 0.64996 0.65799 0.66292 0.67651 Alpha virt. eigenvalues -- 0.70553 0.71287 0.75543 0.80407 0.82442 Alpha virt. eigenvalues -- 0.85010 0.85299 0.85751 0.86492 0.86716 Alpha virt. eigenvalues -- 0.89138 0.91488 0.91721 0.95303 0.96074 Alpha virt. eigenvalues -- 0.96507 0.97381 1.00317 1.02798 1.09690 Alpha virt. eigenvalues -- 1.09726 1.10329 1.15212 1.25948 1.26504 Alpha virt. eigenvalues -- 1.67591 1.72990 2.04454 2.05014 4.20686 Alpha virt. eigenvalues -- 4.24353 4.26281 4.28554 8.73597 8.79116 Alpha virt. eigenvalues -- 75.73863 76.80194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273428 -0.033293 0.197185 0.197152 0.414150 -0.003717 2 Al -0.033293 11.273421 0.197146 0.197184 -0.003717 0.414149 3 Cl 0.197185 0.197146 16.891244 -0.048692 -0.019333 -0.019332 4 Cl 0.197152 0.197184 -0.048692 16.891228 -0.019332 -0.019333 5 Cl 0.414150 -0.003717 -0.019333 -0.019332 16.841109 -0.000004 6 Cl -0.003717 0.414149 -0.019332 -0.019333 -0.000004 16.841107 7 Br -0.003975 0.465865 -0.019463 -0.019464 -0.000013 -0.017495 8 Br 0.465863 -0.003976 -0.019466 -0.019465 -0.017495 -0.000013 7 8 1 Al -0.003975 0.465863 2 Al 0.465865 -0.003976 3 Cl -0.019463 -0.019466 4 Cl -0.019464 -0.019465 5 Cl -0.000013 -0.017495 6 Cl -0.017495 -0.000013 7 Br 34.733111 -0.000002 8 Br -0.000002 34.733121 Mulliken charges: 1 1 Al 0.493207 2 Al 0.493220 3 Cl -0.159290 4 Cl -0.159278 5 Cl -0.195366 6 Cl -0.195362 7 Br -0.138563 8 Br -0.138567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493207 2 Al 0.493220 3 Cl -0.159290 4 Cl -0.159278 5 Cl -0.195366 6 Cl -0.195362 7 Br -0.138563 8 Br -0.138567 Electronic spatial extent (au): = 4837.9385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0002 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.4826 YY= -120.1053 ZZ= -108.9150 XY= -3.2237 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3149 YY= -4.9377 ZZ= 6.2526 XY= -3.2237 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0131 YYY= -0.0116 ZZZ= 0.0003 XYY= -0.0045 XXY= -0.0056 XXZ= 0.0000 XZZ= -0.0028 YZZ= -0.0025 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207.1706 YYYY= -1451.6036 ZZZZ= -524.0222 XXXY= -186.2615 XXXZ= 0.0009 YYYX= -177.3554 YYYZ= 0.0003 ZZZX= 0.0011 ZZZY= -0.0004 XXYY= -780.2124 XXZZ= -614.1782 YYZZ= -328.4018 XXYZ= -0.0017 YYXZ= 0.0005 ZZXY= -39.4786 N-N= 1.673686586920D+03 E-N=-2.114351596501D+04 KE= 7.430279917254D+03 1|1| IMPERIAL COLLEGE-SKCH-232A-012|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|H G3117|22-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||Br Trans Optimisation||0,1|Al,-0.131770313,3.49295797 38,-0.0175102102|Al,2.1510976608,1.2103295946,0.01693787|Cl,-0.1463902 567,1.1955759238,-0.0000966168|Cl,2.1656852052,3.5077181224,-0.0000492 866|Cl,-0.831693413,4.192873726,1.8309535392|Cl,2.8506609124,0.5107809 32,-1.8317993337|Br,2.9176223369,0.4437363887,1.9640265526|Br,-0.89792 09426,4.2591744087,-1.9648970246||Version=EM64W-G09RevD.01|State=1-A|H F=-7469.537618|RMSD=2.359e-009|RMSF=4.644e-006|Dipole=0.0000964,-0.000 0656,0.0001402|Quadrupole=0.7978156,0.7978247,-1.5956403,3.850848,1.87 45239,-1.8743456|PG=C01 [X(Al2Br2Cl4)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 6 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 20:04:19 2019.