Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9980. 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. 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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 23-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/6-31g 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=6,11=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=6,11=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; ------------------ Lewis optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.25662 1.52685 0.76288 Cl 0.39237 1.5379 -2.27808 Br -2.12677 -0.42527 0.75714 Br -1.98142 -0.41344 -2.49887 Cl -5.35115 -1.75682 -1.02291 Cl -2.42343 -3.83203 -0.89975 Al -3.11408 -1.70129 -0.92284 Al -0.2792 0.00411 -0.7901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.24 estimate D2E/DX2 ! ! R2 R(2,8) 2.24 estimate D2E/DX2 ! ! R3 R(3,7) 2.3292 estimate D2E/DX2 ! ! R4 R(3,8) 2.4478 estimate D2E/DX2 ! ! R5 R(4,7) 2.3292 estimate D2E/DX2 ! ! R6 R(4,8) 2.4478 estimate D2E/DX2 ! ! R7 R(5,7) 2.24 estimate D2E/DX2 ! ! R8 R(6,7) 2.24 estimate D2E/DX2 ! ! A1 A(7,3,8) 87.7151 estimate D2E/DX2 ! ! A2 A(7,4,8) 87.7151 estimate D2E/DX2 ! ! A3 A(3,7,4) 88.7969 estimate D2E/DX2 ! ! A4 A(3,7,5) 117.9775 estimate D2E/DX2 ! ! A5 A(3,7,6) 112.5184 estimate D2E/DX2 ! ! A6 A(4,7,5) 117.9775 estimate D2E/DX2 ! ! A7 A(4,7,6) 112.5184 estimate D2E/DX2 ! ! A8 A(5,7,6) 106.5471 estimate D2E/DX2 ! ! A9 A(1,8,2) 85.6037 estimate D2E/DX2 ! ! A10 A(1,8,3) 82.0429 estimate D2E/DX2 ! ! A11 A(1,8,4) 140.0209 estimate D2E/DX2 ! ! A12 A(2,8,3) 140.0209 estimate D2E/DX2 ! ! A13 A(2,8,4) 82.0429 estimate D2E/DX2 ! ! A14 A(3,8,4) 83.48 estimate D2E/DX2 ! ! D1 D(8,3,7,4) -26.6895 estimate D2E/DX2 ! ! D2 D(8,3,7,5) -148.0329 estimate D2E/DX2 ! ! D3 D(8,3,7,6) 87.2627 estimate D2E/DX2 ! ! D4 D(7,3,8,1) 168.1036 estimate D2E/DX2 ! ! D5 D(7,3,8,2) 94.7921 estimate D2E/DX2 ! ! D6 D(7,3,8,4) 25.4729 estimate D2E/DX2 ! ! D7 D(8,4,7,3) 26.6895 estimate D2E/DX2 ! ! D8 D(8,4,7,5) 148.0329 estimate D2E/DX2 ! ! D9 D(8,4,7,6) -87.2627 estimate D2E/DX2 ! ! D10 D(7,4,8,1) -94.7921 estimate D2E/DX2 ! ! D11 D(7,4,8,2) -168.1036 estimate D2E/DX2 ! ! D12 D(7,4,8,3) -25.4729 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.256625 1.526852 0.762878 2 17 0 0.392374 1.537897 -2.278076 3 35 0 -2.126766 -0.425266 0.757137 4 35 0 -1.981417 -0.413439 -2.498875 5 17 0 -5.351153 -1.756818 -1.022908 6 17 0 -2.423428 -3.832033 -0.899751 7 13 0 -3.114078 -1.701289 -0.922843 8 13 0 -0.279197 0.004105 -0.790099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.044002 0.000000 3 Br 3.080803 4.405972 0.000000 4 Br 4.405972 3.080803 3.259276 0.000000 5 Cl 6.739339 6.739339 3.916410 3.916410 0.000000 6 Cl 6.218092 6.218092 3.799915 3.799915 3.590718 7 Al 4.962276 4.962276 2.329239 2.329239 2.240000 8 Al 2.240000 2.240000 2.447818 2.447818 5.373992 6 7 8 6 Cl 0.000000 7 Al 2.240000 0.000000 8 Al 4.396101 3.310973 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.228201 3.046307 -1.522001 2 17 0 0.228201 3.046307 1.522001 3 35 0 0.228201 -0.032615 -1.629638 4 35 0 0.228201 -0.032615 1.629638 5 17 0 1.286019 -3.433140 0.000000 6 17 0 -2.176518 -2.482301 0.000000 7 13 0 -0.090541 -1.666028 0.000000 8 13 0 -0.570566 1.609963 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6145703 0.3033533 0.2519330 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1794.9478911429 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.32D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 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. Initial guess 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48157386. 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) = -7469.01298240 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0036 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.87809-482.87801-101.53860-101.53560-101.53013 Alpha occ. eigenvalues -- -101.53013 -61.85841 -61.85712 -56.40005 -56.40004 Alpha occ. eigenvalues -- -56.39949 -56.39947 -56.39791 -56.39788 -56.23326 Alpha occ. eigenvalues -- -56.19901 -9.47146 -9.46820 -9.46453 -9.46453 Alpha occ. eigenvalues -- -8.63554 -8.63483 -7.23227 -7.22929 -7.22558 Alpha occ. eigenvalues -- -7.22558 -7.22546 -7.22541 -7.22223 -7.22189 Alpha occ. eigenvalues -- -7.21918 -7.21918 -7.21728 -7.21727 -6.59569 Alpha occ. eigenvalues -- -6.59569 -6.59467 -6.59467 -6.58783 -6.58782 Alpha occ. eigenvalues -- -4.32391 -4.29490 -2.87741 -2.87612 -2.87536 Alpha occ. eigenvalues -- -2.84800 -2.84758 -2.84601 -2.71454 -2.71440 Alpha occ. eigenvalues -- -2.71415 -2.71413 -2.70861 -2.70856 -2.70796 Alpha occ. eigenvalues -- -2.70793 -2.70646 -2.70638 -0.91213 -0.87326 Alpha occ. eigenvalues -- -0.84328 -0.83508 -0.82392 -0.81549 -0.53656 Alpha occ. eigenvalues -- -0.52224 -0.47123 -0.44066 -0.43567 -0.41722 Alpha occ. eigenvalues -- -0.41588 -0.38634 -0.38460 -0.36196 -0.35969 Alpha occ. eigenvalues -- -0.35265 -0.34758 -0.33862 -0.33643 -0.32975 Alpha occ. eigenvalues -- -0.32587 -0.30450 Alpha virt. eigenvalues -- -0.21367 -0.09023 -0.05948 -0.03030 -0.02301 Alpha virt. eigenvalues -- 0.00558 0.00563 0.02716 0.06228 0.10897 Alpha virt. eigenvalues -- 0.11362 0.13126 0.13352 0.14451 0.15750 Alpha virt. eigenvalues -- 0.18315 0.38197 0.39615 0.40514 0.41957 Alpha virt. eigenvalues -- 0.42998 0.44074 0.44668 0.46266 0.48608 Alpha virt. eigenvalues -- 0.49808 0.50416 0.51272 0.51807 0.54201 Alpha virt. eigenvalues -- 0.55617 0.58598 0.59418 0.61897 0.62995 Alpha virt. eigenvalues -- 0.66417 0.68145 0.69630 0.70925 0.80468 Alpha virt. eigenvalues -- 6.83476 6.92034 43.29836 44.38083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.235754 -0.103737 -0.092148 0.002068 -0.000003 -0.000009 2 Cl -0.103737 17.235754 0.002068 -0.092148 -0.000003 -0.000009 3 Br -0.092148 0.002068 35.078557 -0.108340 -0.017319 -0.025511 4 Br 0.002068 -0.092148 -0.108340 35.078557 -0.017319 -0.025511 5 Cl -0.000003 -0.000003 -0.017319 -0.017319 17.075233 -0.038372 6 Cl -0.000009 -0.000009 -0.025511 -0.025511 -0.038372 17.114756 7 Al -0.003092 -0.003092 0.117422 0.117422 0.302891 0.287744 8 Al 0.259493 0.259493 0.156024 0.156024 -0.003771 -0.003973 7 8 1 Cl -0.003092 0.259493 2 Cl -0.003092 0.259493 3 Br 0.117422 0.156024 4 Br 0.117422 0.156024 5 Cl 0.302891 -0.003771 6 Cl 0.287744 -0.003973 7 Al 11.572750 -0.021797 8 Al -0.021797 11.399650 Mulliken charges: 1 1 Cl -0.298326 2 Cl -0.298326 3 Br -0.110752 4 Br -0.110752 5 Cl -0.301335 6 Cl -0.309116 7 Al 0.629751 8 Al 0.798857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.298326 2 Cl -0.298326 3 Br -0.110752 4 Br -0.110752 5 Cl -0.301335 6 Cl -0.309116 7 Al 0.629751 8 Al 0.798857 Electronic spatial extent (au): = 4118.4907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8706 Y= 0.4303 Z= 0.0000 Tot= 1.9194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.1624 YY= -147.4491 ZZ= -119.3833 XY= -7.5125 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5025 YY= -19.7842 ZZ= 8.2816 XY= -7.5125 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.4844 YYY= -8.3026 ZZZ= 0.0000 XYY= -4.3131 XXY= 31.3755 XXZ= 0.0000 XZZ= 6.7699 YZZ= -21.3989 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.4399 YYYY= -3835.8772 ZZZZ= -1102.4108 XXXY= -99.0821 XXXZ= 0.0000 YYYX= -68.6851 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -721.4442 XXZZ= -294.1895 YYZZ= -800.4478 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -21.3220 N-N= 1.794947891143D+03 E-N=-2.139559303131D+04 KE= 7.442565187384D+03 Symmetry A' KE= 4.287657571072D+03 Symmetry A" KE= 3.154907616312D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.016612724 -0.004128245 0.020717503 2 17 0.018393949 -0.003983317 -0.019184259 3 35 -0.010779930 -0.008883604 0.039551207 4 35 -0.007210094 -0.008593146 -0.040417764 5 17 0.013481962 0.007048137 0.000627438 6 17 0.004675284 0.011044708 0.000248822 7 13 -0.050204910 -0.048810692 -0.002418447 8 13 0.015031015 0.056306160 0.000875500 ------------------------------------------------------------------- Cartesian Forces: Max 0.056306160 RMS 0.023844123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044749222 RMS 0.020076001 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 --- 0.01274 0.05410 0.07871 0.08168 0.09446 Eigenvalues --- 0.10843 0.11748 0.12992 0.14026 0.14856 Eigenvalues --- 0.15134 0.16288 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19203 0.24993 RFO step: Lambda=-6.80785095D-02 EMin= 1.27371168D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.08011747 RMS(Int)= 0.00346418 Iteration 2 RMS(Cart)= 0.00326316 RMS(Int)= 0.00151873 Iteration 3 RMS(Cart)= 0.00001249 RMS(Int)= 0.00151871 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151871 ClnCor: largest displacement from symmetrization is 7.21D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 0.01553 0.00000 0.03571 0.03571 4.26870 R2 4.23299 0.01553 0.00000 0.03571 0.03571 4.26870 R3 4.40162 0.02791 0.00000 0.09405 0.09453 4.49615 R4 4.62570 0.03744 0.00000 0.13622 0.13577 4.76147 R5 4.40162 0.02791 0.00000 0.09405 0.09453 4.49615 R6 4.62570 0.03744 0.00000 0.13622 0.13577 4.76147 R7 4.23299 -0.01367 0.00000 -0.03143 -0.03143 4.20156 R8 4.23299 -0.00906 0.00000 -0.02084 -0.02084 4.21215 A1 1.53092 0.00689 0.00000 0.01851 0.01730 1.54822 A2 1.53092 0.00689 0.00000 0.01851 0.01730 1.54822 A3 1.54980 -0.00009 0.00000 -0.00148 -0.00125 1.54854 A4 2.05910 0.00134 0.00000 -0.00351 -0.00384 2.05526 A5 1.96382 -0.01078 0.00000 -0.01736 -0.01726 1.94656 A6 2.05910 0.00134 0.00000 -0.00351 -0.00384 2.05526 A7 1.96382 -0.01078 0.00000 -0.01736 -0.01726 1.94656 A8 1.85960 0.01438 0.00000 0.03344 0.03349 1.89309 A9 1.49407 0.02320 0.00000 0.07069 0.06392 1.55799 A10 1.43192 0.01924 0.00000 0.03869 0.03840 1.47032 A11 2.44383 0.04475 0.00000 0.10093 0.10145 2.54527 A12 2.44383 0.04475 0.00000 0.10093 0.10145 2.54527 A13 1.43192 0.01924 0.00000 0.03869 0.03840 1.47032 A14 1.45700 -0.00321 0.00000 -0.01577 -0.01474 1.44226 D1 -0.46582 0.01065 0.00000 0.01915 0.01858 -0.44724 D2 -2.58366 0.00873 0.00000 0.02521 0.02496 -2.55870 D3 1.52302 -0.00293 0.00000 -0.00331 -0.00336 1.51966 D4 2.93396 0.03147 0.00000 0.07906 0.08006 3.01402 D5 1.65443 -0.00870 0.00000 -0.03555 -0.03891 1.61552 D6 0.44459 -0.01075 0.00000 -0.02115 -0.02030 0.42429 D7 0.46582 -0.01065 0.00000 -0.01915 -0.01858 0.44724 D8 2.58366 -0.00873 0.00000 -0.02521 -0.02496 2.55870 D9 -1.52302 0.00293 0.00000 0.00331 0.00336 -1.51966 D10 -1.65443 0.00870 0.00000 0.03555 0.03891 -1.61552 D11 -2.93396 -0.03147 0.00000 -0.07906 -0.08006 -3.01402 D12 -0.44459 0.01075 0.00000 0.02115 0.02030 -0.42429 Item Value Threshold Converged? Maximum Force 0.044749 0.000450 NO RMS Force 0.020076 0.000300 NO Maximum Displacement 0.203537 0.001800 NO RMS Displacement 0.080331 0.001200 NO Predicted change in Energy=-3.084188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.358533 1.533053 0.832536 2 17 0 0.500081 1.544570 -2.338330 3 35 0 -2.184881 -0.426179 0.788505 4 35 0 -2.036506 -0.414106 -2.535302 5 17 0 -5.394749 -1.818772 -1.025079 6 17 0 -2.400571 -3.836203 -0.898746 7 13 0 -3.174788 -1.746184 -0.925716 8 13 0 -0.294158 0.103830 -0.790405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.174045 0.000000 3 Br 3.210838 4.568366 0.000000 4 Br 4.568366 3.210838 3.327138 0.000000 5 Cl 6.912721 6.912721 3.941022 3.941022 0.000000 6 Cl 6.280040 6.280040 3.810723 3.810723 3.612630 7 Al 5.131198 5.131198 2.379261 2.379261 2.223370 8 Al 2.258898 2.258898 2.519662 2.519662 5.455960 6 7 8 6 Cl 0.000000 7 Al 2.228973 0.000000 8 Al 4.469068 3.426205 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.255799 3.134386 -1.587022 2 17 0 0.255799 3.134386 1.587022 3 35 0 0.255799 -0.075539 -1.663569 4 35 0 0.255799 -0.075539 1.663569 5 17 0 1.154163 -3.533449 0.000000 6 17 0 -2.272942 -2.390624 0.000000 7 13 0 -0.144498 -1.728773 0.000000 8 13 0 -0.438875 1.684762 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5913009 0.2922057 0.2405706 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1758.7159899794 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.40D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.000000 0.000000 0.014904 Ang= 1.71 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.04323199 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.008543777 -0.010308646 0.008544456 2 17 0.009274457 -0.010249195 -0.007823714 3 35 -0.003574131 -0.007006067 0.022527903 4 35 -0.001550371 -0.006841405 -0.022806958 5 17 0.010491596 0.006640787 0.000492468 6 17 0.003852632 0.009333290 0.000205882 7 13 -0.033693476 -0.034189318 -0.001628266 8 13 0.006655515 0.052620553 0.000488229 ------------------------------------------------------------------- Cartesian Forces: Max 0.052620553 RMS 0.017102577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032056423 RMS 0.013260843 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= -3.02D-02 DEPred=-3.08D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8371D-01 Trust test= 9.81D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14169172 RMS(Int)= 0.02385676 Iteration 2 RMS(Cart)= 0.02322116 RMS(Int)= 0.01166635 Iteration 3 RMS(Cart)= 0.00024506 RMS(Int)= 0.01166449 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.01166449 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.01166449 ClnCor: largest displacement from symmetrization is 2.51D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26870 0.00209 0.07142 0.00000 0.07142 4.34012 R2 4.26870 0.00209 0.07142 0.00000 0.07142 4.34012 R3 4.49615 0.01709 0.18905 0.00000 0.19367 4.68982 R4 4.76147 0.01991 0.27153 0.00000 0.26723 5.02870 R5 4.49615 0.01709 0.18905 0.00000 0.19367 4.68982 R6 4.76147 0.01991 0.27153 0.00000 0.26723 5.02870 R7 4.20156 -0.01071 -0.06285 0.00000 -0.06285 4.13871 R8 4.21215 -0.00741 -0.04168 0.00000 -0.04168 4.17047 A1 1.54822 0.00307 0.03460 0.00000 0.02387 1.57209 A2 1.54822 0.00307 0.03460 0.00000 0.02387 1.57209 A3 1.54854 0.00069 -0.00251 0.00000 0.00198 1.55052 A4 2.05526 -0.00025 -0.00768 0.00000 -0.01116 2.04410 A5 1.94656 -0.00861 -0.03452 0.00000 -0.03362 1.91294 A6 2.05526 -0.00025 -0.00768 0.00000 -0.01116 2.04410 A7 1.94656 -0.00861 -0.03452 0.00000 -0.03362 1.91294 A8 1.89309 0.01297 0.06698 0.00000 0.06735 1.96044 A9 1.55799 0.01471 0.12785 0.00000 0.07152 1.62951 A10 1.47032 0.01118 0.07680 0.00000 0.07311 1.54343 A11 2.54527 0.03206 0.20290 0.00000 0.19989 2.74516 A12 2.54527 0.03206 0.20290 0.00000 0.19989 2.74516 A13 1.47032 0.01118 0.07680 0.00000 0.07311 1.54343 A14 1.44226 -0.00005 -0.02947 0.00000 -0.01988 1.42238 D1 -0.44724 0.00743 0.03717 0.00000 0.03234 -0.41490 D2 -2.55870 0.00738 0.04992 0.00000 0.04727 -2.51143 D3 1.51966 -0.00283 -0.00673 0.00000 -0.00726 1.51240 D4 3.01402 0.02308 0.16011 0.00000 0.16095 -3.10822 D5 1.61552 -0.00904 -0.07782 0.00000 -0.09810 1.51742 D6 0.42429 -0.00715 -0.04060 0.00000 -0.03446 0.38983 D7 0.44724 -0.00743 -0.03717 0.00000 -0.03234 0.41490 D8 2.55870 -0.00738 -0.04992 0.00000 -0.04727 2.51143 D9 -1.51966 0.00283 0.00673 0.00000 0.00726 -1.51240 D10 -1.61552 0.00904 0.07782 0.00000 0.09810 -1.51742 D11 -3.01402 -0.02308 -0.16011 0.00000 -0.16095 3.10822 D12 -0.42429 0.00715 0.04060 0.00000 0.03446 -0.38983 Item Value Threshold Converged? Maximum Force 0.032056 0.000450 NO RMS Force 0.013261 0.000300 NO Maximum Displacement 0.396616 0.001800 NO RMS Displacement 0.152772 0.001200 NO Predicted change in Energy=-2.075607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.560924 1.532811 0.925612 2 17 0 0.709961 1.544937 -2.413002 3 35 0 -2.301117 -0.423111 0.856811 4 35 0 -2.146194 -0.410506 -2.613669 5 17 0 -5.471292 -1.941234 -1.028941 6 17 0 -2.350035 -3.833135 -0.896479 7 13 0 -3.285964 -1.834801 -0.931001 8 13 0 -0.343324 0.305049 -0.791869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.341961 0.000000 3 Br 3.467224 4.861222 0.000000 4 Br 4.861222 3.467224 3.473958 0.000000 5 Cl 7.230277 7.230277 3.988830 3.988830 0.000000 6 Cl 6.370799 6.370799 3.834668 3.834668 3.652271 7 Al 5.439336 5.439336 2.481746 2.481746 2.190109 8 Al 2.296694 2.296694 2.661074 2.661074 5.603396 6 7 8 6 Cl 0.000000 7 Al 2.206919 0.000000 8 Al 4.600261 3.641078 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.307491 3.303522 -1.670981 2 17 0 0.307491 3.303522 1.670981 3 35 0 0.307491 -0.163074 -1.736979 4 35 0 0.307491 -0.163074 1.736979 5 17 0 0.882944 -3.707439 0.000000 6 17 0 -2.441603 -2.195331 0.000000 7 13 0 -0.263277 -1.841225 0.000000 8 13 0 -0.158408 1.798342 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5514730 0.2724264 0.2214962 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1694.8824969030 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.52D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 0.000000 0.000000 0.028050 Ang= 3.21 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.07044629 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.004542952 -0.015928997 -0.005366832 2 17 -0.004997921 -0.015966015 0.004825078 3 35 0.004235110 -0.005169991 -0.002570301 4 35 0.003990920 -0.005189859 0.002899885 5 17 0.003509178 0.005682045 0.000177289 6 17 0.003077576 0.005423139 0.000157081 7 13 -0.007706051 -0.010168715 -0.000380934 8 13 0.002434141 0.041318394 0.000258735 ------------------------------------------------------------------- Cartesian Forces: Max 0.041318394 RMS 0.010544671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014317297 RMS 0.006936058 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. Eigenvalues --- 0.01178 0.02292 0.04503 0.08221 0.08756 Eigenvalues --- 0.09432 0.10705 0.12906 0.13714 0.14670 Eigenvalues --- 0.15551 0.15659 0.16494 0.17088 0.17088 Eigenvalues --- 0.17277 0.18245 0.25167 RFO step: Lambda=-1.46330513D-02 EMin= 1.17764600D-02 Quartic linear search produced a step of 0.38103. Iteration 1 RMS(Cart)= 0.07714133 RMS(Int)= 0.02433136 Iteration 2 RMS(Cart)= 0.02477427 RMS(Int)= 0.01732566 Iteration 3 RMS(Cart)= 0.00136941 RMS(Int)= 0.01728405 Iteration 4 RMS(Cart)= 0.00014513 RMS(Int)= 0.01728384 Iteration 5 RMS(Cart)= 0.00000934 RMS(Int)= 0.01728384 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.01728384 ClnCor: largest displacement from symmetrization is 7.19D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34012 -0.01432 0.02721 -0.10051 -0.07329 4.26683 R2 4.34012 -0.01432 0.02721 -0.10051 -0.07329 4.26683 R3 4.68982 0.00064 0.07379 -0.03048 0.05213 4.74195 R4 5.02870 -0.00365 0.10182 -0.06052 0.03304 5.06174 R5 4.68982 0.00064 0.07379 -0.03048 0.05213 4.74195 R6 5.02870 -0.00365 0.10182 -0.06052 0.03304 5.06174 R7 4.13871 -0.00379 -0.02395 -0.01797 -0.04192 4.09678 R8 4.17047 -0.00360 -0.01588 -0.01954 -0.03542 4.13505 A1 1.57209 -0.00156 0.00910 0.01702 0.00789 1.57998 A2 1.57209 -0.00156 0.00910 0.01702 0.00789 1.57998 A3 1.55052 0.00195 0.00075 -0.01615 -0.00431 1.54621 A4 2.04410 -0.00261 -0.00425 -0.01868 -0.03081 2.01329 A5 1.91294 -0.00501 -0.01281 -0.01702 -0.02747 1.88546 A6 2.04410 -0.00261 -0.00425 -0.01868 -0.03081 2.01329 A7 1.91294 -0.00501 -0.01281 -0.01702 -0.02747 1.88546 A8 1.96044 0.01041 0.02566 0.06644 0.09267 2.05311 A9 1.62951 0.00639 0.02725 0.10977 0.05957 1.68909 A10 1.54343 0.00082 0.02786 -0.00950 0.01898 1.56241 A11 2.74516 0.01410 0.07616 0.09607 0.15053 2.89569 A12 2.74516 0.01410 0.07616 0.09607 0.15053 2.89569 A13 1.54343 0.00082 0.02786 -0.00950 0.01898 1.56241 A14 1.42238 0.00320 -0.00758 -0.00467 0.00397 1.42635 D1 -0.41490 0.00257 0.01232 0.01728 0.02007 -0.39483 D2 -2.51143 0.00517 0.01801 0.05337 0.06520 -2.44623 D3 1.51240 -0.00261 -0.00276 -0.00879 -0.01326 1.49914 D4 -3.10822 0.01161 0.06133 0.10083 0.14593 -2.96228 D5 1.51742 -0.00948 -0.03738 -0.17872 -0.23563 1.28180 D6 0.38983 -0.00223 -0.01313 -0.01369 -0.01724 0.37259 D7 0.41490 -0.00257 -0.01232 -0.01728 -0.02007 0.39483 D8 2.51143 -0.00517 -0.01801 -0.05337 -0.06520 2.44623 D9 -1.51240 0.00261 0.00276 0.00879 0.01326 -1.49914 D10 -1.51742 0.00948 0.03738 0.17872 0.23563 -1.28180 D11 3.10822 -0.01161 -0.06133 -0.10083 -0.14593 2.96228 D12 -0.38983 0.00223 0.01313 0.01369 0.01724 -0.37259 Item Value Threshold Converged? Maximum Force 0.014317 0.000450 NO RMS Force 0.006936 0.000300 NO Maximum Displacement 0.266438 0.001800 NO RMS Displacement 0.093286 0.001200 NO Predicted change in Energy=-1.061069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.609298 1.431404 0.944607 2 17 0 0.759868 1.443655 -2.428346 3 35 0 -2.357260 -0.403065 0.869833 4 35 0 -2.200960 -0.390348 -2.631495 5 17 0 -5.468661 -1.942447 -1.028828 6 17 0 -2.226290 -3.774555 -0.890742 7 13 0 -3.304092 -1.870676 -0.931941 8 13 0 -0.438943 0.446042 -0.795625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.376334 0.000000 3 Br 3.488744 4.899473 0.000000 4 Br 4.899473 3.488744 3.504838 0.000000 5 Cl 7.226265 7.226265 3.956694 3.956694 0.000000 6 Cl 6.205729 6.205729 3.805748 3.805748 3.726750 7 Al 5.453420 5.453420 2.509334 2.509334 2.167925 8 Al 2.257910 2.257910 2.678557 2.678557 5.572910 6 7 8 6 Cl 0.000000 7 Al 2.188175 0.000000 8 Al 4.584440 3.687118 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.339489 3.281591 -1.688167 2 17 0 0.339489 3.281591 1.688167 3 35 0 0.339489 -0.206561 -1.752419 4 35 0 0.339489 -0.206561 1.752419 5 17 0 0.703740 -3.735269 0.000000 6 17 0 -2.561165 -1.938311 0.000000 7 13 0 -0.374594 -1.854552 0.000000 8 13 0 0.087627 1.803479 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385765 0.2751751 0.2230005 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1692.8541064785 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.48D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.000000 0.000000 0.022139 Ang= 2.54 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.08223728 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.005226530 -0.009610129 -0.003453914 2 17 -0.005510381 -0.009633224 0.002904721 3 35 0.003853600 -0.003728814 -0.006634810 4 35 0.003248305 -0.003778063 0.006924575 5 17 -0.001662834 0.003227238 -0.000062508 6 17 0.002336204 0.001014907 0.000107975 7 13 0.000983226 -0.000368271 0.000042554 8 13 0.001978410 0.022876357 0.000171407 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876357 RMS 0.006314039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009282360 RMS 0.003634817 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 DE= -1.18D-02 DEPred=-1.06D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 8.4853D-01 1.4910D+00 Trust test= 1.11D+00 RLast= 4.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00829 0.01116 0.02118 0.08078 0.08233 Eigenvalues --- 0.09444 0.10704 0.13377 0.13514 0.14322 Eigenvalues --- 0.14736 0.16952 0.17085 0.17088 0.17283 Eigenvalues --- 0.17743 0.18045 0.24768 RFO step: Lambda=-2.91439726D-03 EMin= 8.28790083D-03 Quartic linear search produced a step of 0.54827. Iteration 1 RMS(Cart)= 0.04256993 RMS(Int)= 0.01736694 Iteration 2 RMS(Cart)= 0.01137027 RMS(Int)= 0.01244968 Iteration 3 RMS(Cart)= 0.00063202 RMS(Int)= 0.01244032 Iteration 4 RMS(Cart)= 0.00002973 RMS(Int)= 0.01244031 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.01244031 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01244031 ClnCor: largest displacement from symmetrization is 2.60D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26683 -0.00928 -0.04018 -0.03721 -0.07739 4.18944 R2 4.26683 -0.00928 -0.04018 -0.03721 -0.07739 4.18944 R3 4.74195 -0.00221 0.02858 -0.04458 -0.00987 4.73208 R4 5.06174 -0.00619 0.01811 -0.06677 -0.05444 5.00730 R5 4.74195 -0.00221 0.02858 -0.04458 -0.00987 4.73208 R6 5.06174 -0.00619 0.01811 -0.06677 -0.05444 5.00730 R7 4.09678 0.00156 -0.02298 0.02558 0.00259 4.09938 R8 4.13505 0.00027 -0.01942 0.01378 -0.00564 4.12941 A1 1.57998 -0.00137 0.00432 0.01433 0.00585 1.58583 A2 1.57998 -0.00137 0.00432 0.01433 0.00585 1.58583 A3 1.54621 0.00086 -0.00236 -0.00629 -0.00148 1.54473 A4 2.01329 -0.00220 -0.01689 -0.00862 -0.03177 1.98151 A5 1.88546 -0.00186 -0.01506 -0.00112 -0.01354 1.87193 A6 2.01329 -0.00220 -0.01689 -0.00862 -0.03177 1.98151 A7 1.88546 -0.00186 -0.01506 -0.00112 -0.01354 1.87193 A8 2.05311 0.00570 0.05081 0.01900 0.07025 2.12336 A9 1.68909 0.00196 0.03266 0.03856 0.02320 1.71229 A10 1.56241 -0.00133 0.01040 -0.01711 -0.00491 1.55750 A11 2.89569 0.00286 0.08253 0.00080 0.06089 2.95658 A12 2.89569 0.00286 0.08253 0.00080 0.06089 2.95658 A13 1.56241 -0.00133 0.01040 -0.01711 -0.00491 1.55750 A14 1.42635 0.00207 0.00218 0.00098 0.01388 1.44024 D1 -0.39483 0.00037 0.01100 0.03057 0.03361 -0.36122 D2 -2.44623 0.00289 0.03574 0.04546 0.07605 -2.37018 D3 1.49914 -0.00146 -0.00727 0.02718 0.01783 1.51697 D4 -2.96228 0.00292 0.08001 -0.01336 0.04750 -2.91478 D5 1.28180 -0.00583 -0.12919 -0.11491 -0.25346 1.02833 D6 0.37259 -0.00017 -0.00945 -0.02730 -0.02913 0.34346 D7 0.39483 -0.00037 -0.01100 -0.03057 -0.03361 0.36122 D8 2.44623 -0.00289 -0.03574 -0.04546 -0.07605 2.37018 D9 -1.49914 0.00146 0.00727 -0.02718 -0.01783 -1.51697 D10 -1.28180 0.00583 0.12919 0.11491 0.25346 -1.02833 D11 2.96228 -0.00292 -0.08001 0.01336 -0.04750 2.91478 D12 -0.37259 0.00017 0.00945 0.02730 0.02913 -0.34346 Item Value Threshold Converged? Maximum Force 0.009282 0.000450 NO RMS Force 0.003635 0.000300 NO Maximum Displacement 0.156217 0.001800 NO RMS Displacement 0.053348 0.001200 NO Predicted change in Energy=-4.007208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.577104 1.381308 0.929322 2 17 0 0.726456 1.393460 -2.416353 3 35 0 -2.344362 -0.418918 0.865369 4 35 0 -2.188506 -0.406237 -2.626015 5 17 0 -5.451474 -1.859780 -1.027761 6 17 0 -2.162996 -3.763291 -0.887876 7 13 0 -3.284520 -1.888357 -0.931131 8 13 0 -0.498742 0.501825 -0.798092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.349029 0.000000 3 Br 3.432181 4.846064 0.000000 4 Br 4.846064 3.432181 3.494884 0.000000 5 Cl 7.118889 7.118889 3.913333 3.913333 0.000000 6 Cl 6.105510 6.105510 3.780422 3.780422 3.802238 7 Al 5.391116 5.391116 2.504109 2.504109 2.169296 8 Al 2.216956 2.216956 2.649751 2.649751 5.491765 6 7 8 6 Cl 0.000000 7 Al 2.185192 0.000000 8 Al 4.579194 3.673041 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.324741 3.225913 -1.674515 2 17 0 0.324741 3.225913 1.674515 3 35 0 0.324741 -0.205493 -1.747442 4 35 0 0.324741 -0.205493 1.747442 5 17 0 0.765148 -3.679203 0.000000 6 17 0 -2.582019 -1.875459 0.000000 7 13 0 -0.397006 -1.847471 0.000000 8 13 0 0.174986 1.780760 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378075 0.2821606 0.2289333 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1706.8814196544 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.41D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000391 Ang= 0.04 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.08668086 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.001305558 -0.003975215 0.002884638 2 17 -0.001042052 -0.003953775 -0.003018235 3 35 0.001774415 -0.002936654 -0.004824266 4 35 0.001338457 -0.002972126 0.004941764 5 17 -0.001102734 0.001293930 -0.000044527 6 17 0.000780443 -0.000185333 0.000034166 7 13 0.000648585 0.000868965 0.000032109 8 13 -0.001091557 0.011860207 -0.000005650 ------------------------------------------------------------------- Cartesian Forces: Max 0.011860207 RMS 0.003343636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003250636 RMS 0.001515575 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 DE= -4.44D-03 DEPred=-4.01D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 1.4270D+00 1.2829D+00 Trust test= 1.11D+00 RLast= 4.28D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00884 0.01488 0.07935 0.08262 Eigenvalues --- 0.09294 0.10746 0.12912 0.13423 0.14046 Eigenvalues --- 0.14543 0.17014 0.17088 0.17089 0.17637 Eigenvalues --- 0.20277 0.20702 0.24569 RFO step: Lambda=-1.61186297D-03 EMin= 4.27321799D-03 Quartic linear search produced a step of 0.49490. Iteration 1 RMS(Cart)= 0.04889195 RMS(Int)= 0.02248375 Iteration 2 RMS(Cart)= 0.00725016 RMS(Int)= 0.00393058 Iteration 3 RMS(Cart)= 0.00015159 RMS(Int)= 0.00392889 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00392889 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00392889 ClnCor: largest displacement from symmetrization is 5.02D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18944 0.00004 -0.03830 0.02841 -0.00989 4.17955 R2 4.18944 0.00004 -0.03830 0.02841 -0.00989 4.17955 R3 4.73208 -0.00146 -0.00489 -0.02766 -0.03080 4.70128 R4 5.00730 -0.00293 -0.02694 -0.01771 -0.04631 4.96100 R5 4.73208 -0.00146 -0.00489 -0.02766 -0.03080 4.70128 R6 5.00730 -0.00293 -0.02694 -0.01771 -0.04631 4.96100 R7 4.09938 0.00112 0.00128 0.00995 0.01123 4.11061 R8 4.12941 0.00056 -0.00279 0.00743 0.00464 4.13406 A1 1.58583 0.00070 0.00290 0.02227 0.02069 1.60652 A2 1.58583 0.00070 0.00290 0.02227 0.02069 1.60652 A3 1.54473 -0.00110 -0.00073 -0.00798 -0.00713 1.53760 A4 1.98151 -0.00087 -0.01572 0.00011 -0.01742 1.96409 A5 1.87193 0.00010 -0.00670 0.00528 -0.00061 1.87131 A6 1.98151 -0.00087 -0.01572 0.00011 -0.01742 1.96409 A7 1.87193 0.00010 -0.00670 0.00528 -0.00061 1.87131 A8 2.12336 0.00180 0.03476 -0.00353 0.03138 2.15474 A9 1.71229 0.00316 0.01148 0.04016 0.03896 1.75125 A10 1.55750 -0.00144 -0.00243 -0.01295 -0.01402 1.54348 A11 2.95658 -0.00196 0.03014 -0.01071 0.00954 2.96612 A12 2.95658 -0.00196 0.03014 -0.01071 0.00954 2.96612 A13 1.55750 -0.00144 -0.00243 -0.01295 -0.01402 1.54348 A14 1.44024 -0.00050 0.00687 -0.01124 -0.00160 1.43864 D1 -0.36122 -0.00023 0.01663 0.03513 0.04965 -0.31158 D2 -2.37018 0.00140 0.03764 0.03872 0.07481 -2.29537 D3 1.51697 -0.00047 0.00883 0.03851 0.04671 1.56368 D4 -2.91478 -0.00038 0.02351 -0.02075 -0.00294 -2.91771 D5 1.02833 -0.00325 -0.12544 -0.17028 -0.29781 0.73053 D6 0.34346 0.00033 -0.01442 -0.03362 -0.04619 0.29726 D7 0.36122 0.00023 -0.01663 -0.03513 -0.04965 0.31158 D8 2.37018 -0.00140 -0.03764 -0.03872 -0.07481 2.29537 D9 -1.51697 0.00047 -0.00883 -0.03851 -0.04671 -1.56368 D10 -1.02833 0.00325 0.12544 0.17028 0.29781 -0.73053 D11 2.91478 0.00038 -0.02351 0.02075 0.00294 2.91771 D12 -0.34346 -0.00033 0.01442 0.03362 0.04619 -0.29726 Item Value Threshold Converged? Maximum Force 0.003251 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.164495 0.001800 NO RMS Displacement 0.049963 0.001200 NO Predicted change in Energy=-1.506320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.535870 1.384968 0.951486 2 17 0 0.687359 1.397294 -2.442076 3 35 0 -2.302139 -0.459411 0.849352 4 35 0 -2.147865 -0.446859 -2.606594 5 17 0 -5.436469 -1.772733 -1.026775 6 17 0 -2.175350 -3.800172 -0.888561 7 13 0 -3.267396 -1.905050 -0.930427 8 13 0 -0.521050 0.541972 -0.798942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.396964 0.000000 3 Br 3.386216 4.818501 0.000000 4 Br 4.818501 3.386216 3.459410 0.000000 5 Cl 7.039419 7.039419 3.881841 3.881841 0.000000 6 Cl 6.133691 6.133691 3.767904 3.767904 3.842462 7 Al 5.369418 5.369418 2.487811 2.487811 2.175240 8 Al 2.211723 2.211723 2.625246 2.625246 5.437932 6 7 8 6 Cl 0.000000 7 Al 2.187648 0.000000 8 Al 4.647468 3.680709 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.285912 3.198470 -1.698482 2 17 0 0.285912 3.198470 1.698482 3 35 0 0.285912 -0.187602 -1.729705 4 35 0 0.285912 -0.187602 1.729705 5 17 0 0.930255 -3.602515 0.000000 6 17 0 -2.547885 -1.969404 0.000000 7 13 0 -0.363300 -1.853691 0.000000 8 13 0 0.191370 1.784985 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5387203 0.2855980 0.2318879 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1716.0241725996 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.37D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000000 0.000000 -0.012050 Ang= -1.38 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.08850569 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000222847 -0.001753275 0.001720567 2 17 0.000375834 -0.001740828 -0.001706533 3 35 0.000255867 -0.001963235 -0.000507941 4 35 0.000210227 -0.001966949 0.000514473 5 17 0.000260664 0.000235670 0.000012492 6 17 -0.000540977 0.000066128 -0.000023909 7 13 -0.001083042 -0.001082234 -0.000052278 8 13 0.000298580 0.008204723 0.000043129 ------------------------------------------------------------------- Cartesian Forces: Max 0.008204723 RMS 0.001944010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548389 RMS 0.000846877 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.82D-03 DEPred=-1.51D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.1576D+00 1.3854D+00 Trust test= 1.21D+00 RLast= 4.62D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00477 0.01368 0.08316 0.08740 Eigenvalues --- 0.10099 0.10822 0.12771 0.13313 0.13810 Eigenvalues --- 0.14801 0.17088 0.17088 0.17165 0.17677 Eigenvalues --- 0.21526 0.22920 0.24954 RFO step: Lambda=-8.97903944D-04 EMin= 2.99330057D-03 Quartic linear search produced a step of 0.83191. Iteration 1 RMS(Cart)= 0.09929837 RMS(Int)= 0.04073682 Iteration 2 RMS(Cart)= 0.01539479 RMS(Int)= 0.00314247 Iteration 3 RMS(Cart)= 0.00050757 RMS(Int)= 0.00312198 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00312198 ClnCor: largest displacement from symmetrization is 7.29D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17955 0.00080 -0.00823 0.00730 -0.00092 4.17863 R2 4.17955 0.00080 -0.00823 0.00730 -0.00092 4.17863 R3 4.70128 0.00052 -0.02562 0.01160 -0.01292 4.68836 R4 4.96100 0.00084 -0.03852 0.03380 -0.00577 4.95523 R5 4.70128 0.00052 -0.02562 0.01160 -0.01292 4.68836 R6 4.96100 0.00084 -0.03852 0.03380 -0.00577 4.95523 R7 4.11061 -0.00025 0.00934 -0.00471 0.00463 4.11524 R8 4.13406 -0.00033 0.00386 -0.00439 -0.00053 4.13353 A1 1.60652 0.00134 0.01721 0.01891 0.03028 1.63680 A2 1.60652 0.00134 0.01721 0.01891 0.03028 1.63680 A3 1.53760 -0.00133 -0.00593 0.00287 -0.00375 1.53384 A4 1.96409 -0.00006 -0.01449 -0.00002 -0.01463 1.94946 A5 1.87131 0.00069 -0.00051 0.00427 0.00385 1.87516 A6 1.96409 -0.00006 -0.01449 -0.00002 -0.01463 1.94946 A7 1.87131 0.00069 -0.00051 0.00427 0.00385 1.87516 A8 2.15474 -0.00022 0.02610 -0.00770 0.01844 2.17318 A9 1.75125 0.00147 0.03241 0.00696 0.03137 1.78262 A10 1.54348 -0.00012 -0.01166 -0.00016 -0.00992 1.53356 A11 2.96612 -0.00144 0.00794 -0.00067 -0.00235 2.96377 A12 2.96612 -0.00144 0.00794 -0.00067 -0.00235 2.96377 A13 1.54348 -0.00012 -0.01166 -0.00016 -0.00992 1.53356 A14 1.43864 -0.00131 -0.00133 -0.00501 -0.00617 1.43247 D1 -0.31158 0.00006 0.04130 0.05769 0.09906 -0.21252 D2 -2.29537 0.00072 0.06223 0.05645 0.11856 -2.17682 D3 1.56368 0.00042 0.03886 0.06334 0.10215 1.66583 D4 -2.91771 -0.00040 -0.00244 -0.04631 -0.04953 -2.96725 D5 0.73053 -0.00155 -0.24775 -0.11851 -0.36672 0.36380 D6 0.29726 -0.00004 -0.03843 -0.05597 -0.09453 0.20274 D7 0.31158 -0.00006 -0.04130 -0.05769 -0.09906 0.21252 D8 2.29537 -0.00072 -0.06223 -0.05645 -0.11856 2.17682 D9 -1.56368 -0.00042 -0.03886 -0.06334 -0.10215 -1.66583 D10 -0.73053 0.00155 0.24775 0.11851 0.36672 -0.36380 D11 2.91771 0.00040 0.00244 0.04631 0.04953 2.96725 D12 -0.29726 0.00004 0.03843 0.05597 0.09453 -0.20274 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.232867 0.001800 NO RMS Displacement 0.091140 0.001200 NO Predicted change in Energy=-6.694582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.488196 1.445867 0.971229 2 17 0 0.641615 1.458350 -2.465547 3 35 0 -2.221189 -0.548363 0.844531 4 35 0 -2.067637 -0.535869 -2.595224 5 17 0 -5.412354 -1.649505 -1.025251 6 17 0 -2.268386 -3.890685 -0.893043 7 13 0 -3.256145 -1.939391 -0.930050 8 13 0 -0.531139 0.599605 -0.799183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.440221 0.000000 3 Br 3.366567 4.814474 0.000000 4 Br 4.814474 3.366567 3.443204 0.000000 5 Cl 6.955843 6.955843 3.859033 3.859033 0.000000 6 Cl 6.289122 6.289122 3.767295 3.767295 3.863276 7 Al 5.393971 5.393971 2.480974 2.480974 2.177690 8 Al 2.211235 2.211235 2.622193 2.622193 5.379207 6 7 8 6 Cl 0.000000 7 Al 2.187370 0.000000 8 Al 4.815552 3.726833 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.203504 3.205791 -1.720111 2 17 0 0.203504 3.205791 1.720111 3 35 0 0.203504 -0.160776 -1.721602 4 35 0 0.203504 -0.160776 1.721602 5 17 0 1.249158 -3.452406 0.000000 6 17 0 -2.420521 -2.244784 0.000000 7 13 0 -0.262903 -1.885242 0.000000 8 13 0 0.166651 1.816754 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5388203 0.2851622 0.2314214 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1717.1699387400 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.37D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999579 0.000000 0.000000 -0.029014 Ang= -3.33 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.08956759 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000500611 -0.000287073 0.000261064 2 17 0.000521974 -0.000285335 -0.000217494 3 35 -0.000308105 -0.000689335 0.001522927 4 35 -0.000170961 -0.000678176 -0.001549279 5 17 0.000455475 -0.000402458 0.000018871 6 17 -0.001277178 0.000011164 -0.000056973 7 13 -0.000724183 -0.001630993 -0.000038252 8 13 0.001002367 0.003962207 0.000059137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003962207 RMS 0.001089321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906473 RMS 0.000837828 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.06D-03 DEPred=-6.69D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 2.3300D+00 1.8116D+00 Trust test= 1.59D+00 RLast= 6.04D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00240 0.01239 0.08404 0.09157 Eigenvalues --- 0.10348 0.10929 0.12551 0.13252 0.13630 Eigenvalues --- 0.14943 0.17087 0.17088 0.17162 0.17892 Eigenvalues --- 0.22151 0.24697 0.24997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.55793015D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59259 -0.59259 Iteration 1 RMS(Cart)= 0.09776760 RMS(Int)= 0.01840569 Iteration 2 RMS(Cart)= 0.00782838 RMS(Int)= 0.00229869 Iteration 3 RMS(Cart)= 0.00013037 RMS(Int)= 0.00229688 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00229688 ClnCor: largest displacement from symmetrization is 4.78D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17863 0.00033 -0.00055 0.00019 -0.00036 4.17827 R2 4.17863 0.00033 -0.00055 0.00019 -0.00036 4.17827 R3 4.68836 0.00141 -0.00766 0.01589 0.00886 4.69722 R4 4.95523 0.00191 -0.00342 0.02436 0.02035 4.97557 R5 4.68836 0.00141 -0.00766 0.01589 0.00886 4.69722 R6 4.95523 0.00191 -0.00342 0.02436 0.02035 4.97557 R7 4.11524 -0.00051 0.00274 -0.00274 0.00001 4.11525 R8 4.13353 -0.00059 -0.00031 -0.00395 -0.00426 4.12927 A1 1.63680 0.00090 0.01795 0.00725 0.01940 1.65620 A2 1.63680 0.00090 0.01795 0.00725 0.01940 1.65620 A3 1.53384 -0.00084 -0.00222 0.00229 -0.00211 1.53173 A4 1.94946 0.00018 -0.00867 -0.00055 -0.00857 1.94089 A5 1.87516 0.00113 0.00228 0.00693 0.00922 1.88438 A6 1.94946 0.00018 -0.00867 -0.00055 -0.00857 1.94089 A7 1.87516 0.00113 0.00228 0.00693 0.00922 1.88438 A8 2.17318 -0.00150 0.01093 -0.01045 0.00048 2.17366 A9 1.78262 -0.00028 0.01859 -0.00409 0.01012 1.79274 A10 1.53356 0.00060 -0.00588 0.00244 -0.00171 1.53185 A11 2.96377 -0.00031 -0.00140 0.00229 -0.00520 2.95857 A12 2.96377 -0.00031 -0.00140 0.00229 -0.00520 2.95857 A13 1.53356 0.00060 -0.00588 0.00244 -0.00171 1.53185 A14 1.43247 -0.00091 -0.00365 -0.00059 -0.00574 1.42673 D1 -0.21252 0.00009 0.05870 0.03937 0.09872 -0.11380 D2 -2.17682 0.00022 0.07026 0.03907 0.10988 -2.06694 D3 1.66583 0.00108 0.06053 0.04780 0.10832 1.77415 D4 -2.96725 -0.00007 -0.02935 -0.03490 -0.06335 -3.03060 D5 0.36380 -0.00043 -0.21732 -0.05219 -0.26932 0.09448 D6 0.20274 -0.00008 -0.05602 -0.03778 -0.09429 0.10845 D7 0.21252 -0.00009 -0.05870 -0.03937 -0.09872 0.11380 D8 2.17682 -0.00022 -0.07026 -0.03907 -0.10988 2.06694 D9 -1.66583 -0.00108 -0.06053 -0.04780 -0.10832 -1.77415 D10 -0.36380 0.00043 0.21732 0.05219 0.26932 -0.09448 D11 2.96725 0.00007 0.02935 0.03490 0.06335 3.03060 D12 -0.20274 0.00008 0.05602 0.03778 0.09429 -0.10845 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.226399 0.001800 NO RMS Displacement 0.093043 0.001200 NO Predicted change in Energy=-3.551681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.447917 1.521350 0.976572 2 17 0 0.601948 1.533883 -2.473910 3 35 0 -2.138902 -0.637363 0.849247 4 35 0 -1.985229 -0.624860 -2.593235 5 17 0 -5.380466 -1.543967 -1.023444 6 17 0 -2.388191 -3.982000 -0.898723 7 13 0 -3.247548 -1.973200 -0.929789 8 13 0 -0.536569 0.646166 -0.799256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.453941 0.000000 3 Br 3.371630 4.823892 0.000000 4 Br 4.823892 3.371630 3.445933 0.000000 5 Cl 6.882317 6.882317 3.851836 3.851836 0.000000 6 Cl 6.468934 6.468934 3.782081 3.782081 3.861770 7 Al 5.431625 5.431625 2.485664 2.485664 2.177694 8 Al 2.211046 2.211046 2.632961 2.632961 5.320740 6 7 8 6 Cl 0.000000 7 Al 2.185117 0.000000 8 Al 4.985812 3.771939 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.118554 3.228722 -1.726970 2 17 0 0.118554 3.228722 1.726970 3 35 0 0.118554 -0.142906 -1.722966 4 35 0 0.118554 -0.142906 1.722966 5 17 0 1.544211 -3.279070 0.000000 6 17 0 -2.246092 -2.539565 0.000000 7 13 0 -0.152460 -1.913912 0.000000 8 13 0 0.121874 1.848038 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5386277 0.2825212 0.2292148 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1712.8616110084 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.38D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 0.000000 0.000000 -0.030372 Ang= -3.48 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.09004279 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000028452 0.000251240 -0.000153646 2 17 0.000014568 0.000250111 0.000157387 3 35 -0.000362488 0.000106221 0.000826481 4 35 -0.000287440 0.000112327 -0.000854700 5 17 0.000095862 -0.000400506 0.000002825 6 17 -0.001256657 -0.000084886 -0.000056406 7 13 0.000800746 -0.000768424 0.000032954 8 13 0.000966956 0.000533917 0.000045104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256657 RMS 0.000501689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572754 RMS 0.000575256 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.75D-04 DEPred=-3.55D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 3.0467D+00 1.4705D+00 Trust test= 1.34D+00 RLast= 4.90D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00182 0.00230 0.01145 0.08458 0.09308 Eigenvalues --- 0.09628 0.10995 0.12360 0.13242 0.13526 Eigenvalues --- 0.14419 0.17050 0.17088 0.17103 0.17787 Eigenvalues --- 0.22469 0.24586 0.24998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.61146400D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93742 -1.28955 0.35213 Iteration 1 RMS(Cart)= 0.07597090 RMS(Int)= 0.00208087 Iteration 2 RMS(Cart)= 0.00236100 RMS(Int)= 0.00054885 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00054885 ClnCor: largest displacement from symmetrization is 8.00D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17827 -0.00001 -0.00001 -0.00129 -0.00130 4.17697 R2 4.17827 -0.00001 -0.00001 -0.00129 -0.00130 4.17697 R3 4.69722 0.00070 0.01286 -0.00228 0.01044 4.70766 R4 4.97557 0.00083 0.02111 -0.00413 0.01711 4.99268 R5 4.69722 0.00070 0.01286 -0.00228 0.01044 4.70766 R6 4.97557 0.00083 0.02111 -0.00413 0.01711 4.99268 R7 4.11525 -0.00017 -0.00162 0.00095 -0.00068 4.11457 R8 4.12927 -0.00042 -0.00381 -0.00142 -0.00523 4.12404 A1 1.65620 0.00026 0.00752 0.00061 0.00741 1.66361 A2 1.65620 0.00026 0.00752 0.00061 0.00741 1.66361 A3 1.53173 -0.00026 -0.00066 0.00075 -0.00107 1.53067 A4 1.94089 0.00002 -0.00288 -0.00210 -0.00477 1.93611 A5 1.88438 0.00115 0.00729 0.00654 0.01402 1.89840 A6 1.94089 0.00002 -0.00288 -0.00210 -0.00477 1.93611 A7 1.88438 0.00115 0.00729 0.00654 0.01402 1.89840 A8 2.17366 -0.00157 -0.00605 -0.00679 -0.01285 2.16081 A9 1.79274 -0.00050 -0.00156 0.00049 0.00046 1.79320 A10 1.53185 0.00038 0.00189 -0.00087 0.00120 1.53305 A11 2.95857 0.00011 -0.00404 0.00043 -0.00229 2.95628 A12 2.95857 0.00011 -0.00404 0.00043 -0.00229 2.95628 A13 1.53185 0.00038 0.00189 -0.00087 0.00120 1.53305 A14 1.42673 -0.00027 -0.00321 0.00127 -0.00305 1.42368 D1 -0.11380 -0.00004 0.05766 0.01495 0.07249 -0.04131 D2 -2.06694 0.00004 0.06125 0.01715 0.07858 -1.98836 D3 1.77415 0.00115 0.06557 0.02251 0.08791 1.86206 D4 -3.03060 0.00002 -0.04194 -0.01644 -0.05869 -3.08929 D5 0.09448 0.00014 -0.12334 -0.00208 -0.12549 -0.03101 D6 0.10845 0.00004 -0.05510 -0.01422 -0.06910 0.03934 D7 0.11380 0.00004 -0.05766 -0.01495 -0.07249 0.04131 D8 2.06694 -0.00004 -0.06125 -0.01715 -0.07858 1.98836 D9 -1.77415 -0.00115 -0.06557 -0.02251 -0.08791 -1.86206 D10 -0.09448 -0.00014 0.12334 0.00208 0.12549 0.03101 D11 3.03060 -0.00002 0.04194 0.01644 0.05869 3.08929 D12 -0.10845 -0.00004 0.05510 0.01422 0.06910 -0.03934 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.207700 0.001800 NO RMS Displacement 0.075425 0.001200 NO Predicted change in Energy=-1.059610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.411588 1.585291 0.974962 2 17 0 0.565599 1.597822 -2.475079 3 35 0 -2.071438 -0.704975 0.854887 4 35 0 -1.917509 -0.692451 -2.593331 5 17 0 -5.345442 -1.467863 -1.021604 6 17 0 -2.498101 -4.050433 -0.903878 7 13 0 -3.235277 -1.996517 -0.929326 8 13 0 -0.536460 0.669135 -0.799168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.453499 0.000000 3 Br 3.380112 4.831719 0.000000 4 Br 4.831719 3.380112 3.451674 0.000000 5 Cl 6.815528 6.815528 3.849977 3.849977 0.000000 6 Cl 6.614962 6.614962 3.803601 3.803601 3.845891 7 Al 5.454840 5.454840 2.491187 2.491187 2.177335 8 Al 2.210356 2.210356 2.642013 2.642013 5.267119 6 7 8 6 Cl 0.000000 7 Al 2.182349 0.000000 8 Al 5.112076 3.795556 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.050705 3.246559 -1.726750 2 17 0 0.050705 3.246559 1.726750 3 35 0 0.050705 -0.133553 -1.725837 4 35 0 0.050705 -0.133553 1.725837 5 17 0 1.757912 -3.121738 0.000000 6 17 0 -2.072387 -2.775778 0.000000 7 13 0 -0.062055 -1.926535 0.000000 8 13 0 0.067649 1.866804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5392619 0.2802364 0.2272864 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1708.9335633880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.40D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.000000 0.000000 -0.024726 Ang= -2.83 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.09020183 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000260989 0.000269445 -0.000023984 2 17 -0.000262175 0.000269348 0.000002587 3 35 -0.000376590 0.000373809 -0.000260316 4 35 -0.000398408 0.000372034 0.000228429 5 17 -0.000234963 -0.000035324 -0.000010617 6 17 -0.000740057 -0.000189889 -0.000033726 7 13 0.001654884 -0.000058602 0.000073662 8 13 0.000618297 -0.001000822 0.000023966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654884 RMS 0.000489672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854045 RMS 0.000333259 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.59D-04 DEPred=-1.06D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 3.0467D+00 8.8904D-01 Trust test= 1.50D+00 RLast= 2.96D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00232 0.00950 0.08477 0.08822 Eigenvalues --- 0.10035 0.11018 0.12191 0.12360 0.13283 Eigenvalues --- 0.13475 0.17023 0.17088 0.17155 0.17487 Eigenvalues --- 0.22325 0.24527 0.24942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.31603743D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.18690 -4.00492 2.33337 -0.51534 Iteration 1 RMS(Cart)= 0.04891198 RMS(Int)= 0.00119385 Iteration 2 RMS(Cart)= 0.00105549 RMS(Int)= 0.00077132 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00077132 ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17697 -0.00002 -0.00268 0.00138 -0.00130 4.17566 R2 4.17697 -0.00002 -0.00268 0.00138 -0.00130 4.17566 R3 4.70766 -0.00018 0.00006 -0.00285 -0.00272 4.70494 R4 4.99268 -0.00017 -0.00256 0.00137 -0.00125 4.99143 R5 4.70766 -0.00018 0.00006 -0.00285 -0.00272 4.70494 R6 4.99268 -0.00017 -0.00256 0.00137 -0.00125 4.99143 R7 4.11457 0.00022 0.00089 0.00184 0.00273 4.11730 R8 4.12404 -0.00007 -0.00397 0.00110 -0.00287 4.12117 A1 1.66361 -0.00001 -0.00346 0.00136 0.00009 1.66370 A2 1.66361 -0.00001 -0.00346 0.00136 0.00009 1.66370 A3 1.53067 0.00001 -0.00043 -0.00051 0.00102 1.53168 A4 1.93611 -0.00021 -0.00239 -0.00243 -0.00529 1.93083 A5 1.89840 0.00080 0.01588 0.00236 0.01787 1.91627 A6 1.93611 -0.00021 -0.00239 -0.00243 -0.00529 1.93083 A7 1.89840 0.00080 0.01588 0.00236 0.01787 1.91627 A8 2.16081 -0.00085 -0.01946 0.00042 -0.01898 2.14183 A9 1.79320 -0.00006 -0.00122 0.00153 -0.00076 1.79244 A10 1.53305 0.00003 0.00062 0.00025 0.00030 1.53335 A11 2.95628 0.00003 0.00323 -0.00162 0.00110 2.95738 A12 2.95628 0.00003 0.00323 -0.00162 0.00110 2.95738 A13 1.53305 0.00003 0.00062 0.00025 0.00030 1.53335 A14 1.42368 0.00000 0.00057 -0.00198 0.00035 1.42403 D1 -0.04131 -0.00013 0.03008 0.00281 0.03280 -0.00851 D2 -1.98836 0.00012 0.03319 0.00589 0.03864 -1.94972 D3 1.86206 0.00078 0.04797 0.00531 0.05364 1.91569 D4 -3.08929 0.00008 -0.03870 -0.00419 -0.04293 -3.13222 D5 -0.03101 0.00030 0.02621 0.00600 0.03220 0.00119 D6 0.03934 0.00012 -0.02842 -0.00270 -0.03124 0.00811 D7 0.04131 0.00013 -0.03008 -0.00281 -0.03280 0.00851 D8 1.98836 -0.00012 -0.03319 -0.00589 -0.03864 1.94972 D9 -1.86206 -0.00078 -0.04797 -0.00531 -0.05364 -1.91569 D10 0.03101 -0.00030 -0.02621 -0.00600 -0.03220 -0.00119 D11 3.08929 -0.00008 0.03870 0.00419 0.04293 3.13222 D12 -0.03934 -0.00012 0.02842 0.00270 0.03124 -0.00811 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.145951 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-2.050776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.379722 1.625699 0.972625 2 17 0 0.533638 1.638222 -2.475299 3 35 0 -2.029843 -0.741348 0.856527 4 35 0 -1.875921 -0.728824 -2.591523 5 17 0 -5.313740 -1.421590 -1.020021 6 17 0 -2.575335 -4.091434 -0.907475 7 13 0 -3.217153 -2.007292 -0.928556 8 13 0 -0.528408 0.666576 -0.798818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.451380 0.000000 3 Br 3.379703 4.830616 0.000000 4 Br 4.830616 3.379703 3.451507 0.000000 5 Cl 6.758114 6.758114 3.842934 3.842934 0.000000 6 Cl 6.704681 6.704681 3.825225 3.825225 3.826173 7 Al 5.454412 5.454412 2.489747 2.489747 2.178782 8 Al 2.209667 2.209667 2.641349 2.641349 5.225779 6 7 8 6 Cl 0.000000 7 Al 2.180831 0.000000 8 Al 5.180770 3.794173 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.011184 3.251346 -1.725690 2 17 0 0.011184 3.251346 1.725690 3 35 0 0.011184 -0.128357 -1.725753 4 35 0 0.011184 -0.128357 1.725753 5 17 0 1.877457 -3.010533 0.000000 6 17 0 -1.947741 -2.924199 0.000000 7 13 0 -0.010399 -1.922834 0.000000 8 13 0 0.012840 1.871267 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5409258 0.2795137 0.2265790 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1708.4301006910 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.41D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000000 0.000000 -0.015642 Ang= -1.79 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.09028111 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000004534 0.000066343 0.000155137 2 17 0.000018317 0.000067464 -0.000153631 3 35 -0.000154669 0.000107137 -0.000249763 4 35 -0.000176343 0.000105374 0.000235758 5 17 -0.000128173 0.000248009 -0.000004821 6 17 -0.000063777 -0.000058837 -0.000003061 7 13 0.000543586 -0.000311998 0.000023133 8 13 -0.000043476 -0.000223492 -0.000002753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543586 RMS 0.000180653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256249 RMS 0.000137585 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 8 9 10 DE= -7.93D-05 DEPred=-2.05D-05 R= 3.87D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 3.0467D+00 4.2107D-01 Trust test= 3.87D+00 RLast= 1.40D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00230 0.00582 0.06693 0.08480 Eigenvalues --- 0.09964 0.10491 0.11021 0.12656 0.13382 Eigenvalues --- 0.13459 0.17046 0.17088 0.17121 0.18033 Eigenvalues --- 0.22451 0.24609 0.24999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.05500809D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59154 -1.49237 1.58890 -0.81058 0.12251 Iteration 1 RMS(Cart)= 0.01286591 RMS(Int)= 0.00064377 Iteration 2 RMS(Cart)= 0.00007028 RMS(Int)= 0.00064075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064075 ClnCor: largest displacement from symmetrization is 5.42D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17566 0.00016 0.00027 0.00030 0.00058 4.17624 R2 4.17566 0.00016 0.00027 0.00030 0.00058 4.17624 R3 4.70494 -0.00015 -0.00333 0.00072 -0.00252 4.70242 R4 4.99143 -0.00010 -0.00144 -0.00024 -0.00178 4.98965 R5 4.70494 -0.00015 -0.00333 0.00072 -0.00252 4.70242 R6 4.99143 -0.00010 -0.00144 -0.00024 -0.00178 4.98965 R7 4.11730 0.00019 0.00166 0.00049 0.00215 4.11945 R8 4.12117 0.00004 0.00015 -0.00046 -0.00031 4.12086 A1 1.66370 0.00009 0.00302 0.00017 0.00117 1.66487 A2 1.66370 0.00009 0.00302 0.00017 0.00117 1.66487 A3 1.53168 -0.00008 0.00057 -0.00037 -0.00104 1.53065 A4 1.93083 -0.00026 -0.00293 -0.00172 -0.00437 1.92646 A5 1.91627 0.00020 0.00382 0.00127 0.00524 1.92151 A6 1.93083 -0.00026 -0.00293 -0.00172 -0.00437 1.92646 A7 1.91627 0.00020 0.00382 0.00127 0.00524 1.92151 A8 2.14183 0.00012 -0.00158 0.00088 -0.00071 2.14112 A9 1.79244 0.00011 0.00226 -0.00047 0.00138 1.79382 A10 1.53335 -0.00001 -0.00086 0.00023 -0.00007 1.53328 A11 2.95738 -0.00010 -0.00057 0.00024 -0.00131 2.95607 A12 2.95738 -0.00010 -0.00057 0.00024 -0.00131 2.95607 A13 1.53335 -0.00001 -0.00086 0.00023 -0.00007 1.53328 A14 1.42403 -0.00010 -0.00023 0.00001 -0.00124 1.42279 D1 -0.00851 -0.00010 0.00990 -0.00152 0.00852 0.00001 D2 -1.94972 0.00024 0.01315 0.00065 0.01405 -1.93567 D3 1.91569 0.00011 0.01455 -0.00019 0.01421 1.92991 D4 -3.13222 0.00010 -0.01005 0.00180 -0.00799 -3.14021 D5 0.00119 0.00005 -0.00829 -0.00048 -0.00872 -0.00753 D6 0.00811 0.00009 -0.00952 0.00145 -0.00811 -0.00001 D7 0.00851 0.00010 -0.00990 0.00152 -0.00852 -0.00001 D8 1.94972 -0.00024 -0.01315 -0.00065 -0.01405 1.93567 D9 -1.91569 -0.00011 -0.01455 0.00019 -0.01421 -1.92991 D10 -0.00119 -0.00005 0.00829 0.00048 0.00872 0.00753 D11 3.13222 -0.00010 0.01005 -0.00180 0.00799 3.14021 D12 -0.00811 -0.00009 0.00952 -0.00145 0.00811 0.00001 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.032774 0.001800 NO RMS Displacement 0.012859 0.001200 NO Predicted change in Energy=-3.713635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.370857 1.634237 0.973449 2 17 0 0.524879 1.646769 -2.476847 3 35 0 -2.019903 -0.750781 0.855082 4 35 0 -1.866146 -0.738271 -2.589266 5 17 0 -5.303221 -1.404850 -1.019490 6 17 0 -2.592679 -4.103188 -0.908292 7 13 0 -3.211632 -2.012303 -0.928327 8 13 0 -0.529195 0.668397 -0.798846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.453755 0.000000 3 Br 3.379061 4.829691 0.000000 4 Br 4.829691 3.379061 3.447801 0.000000 5 Cl 6.738176 6.738176 3.836927 3.836927 0.000000 6 Cl 6.726183 6.726183 3.830952 3.830952 3.826282 7 Al 5.454195 5.454195 2.488415 2.488415 2.179921 8 Al 2.209971 2.209971 2.640408 2.640408 5.209449 6 7 8 6 Cl 0.000000 7 Al 2.180666 0.000000 8 Al 5.199804 3.794521 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001377 3.251074 -1.726878 2 17 0 0.001377 3.251074 1.726878 3 35 0 0.001377 -0.127986 -1.723900 4 35 0 0.001377 -0.127986 1.723900 5 17 0 1.907782 -2.976810 0.000000 6 17 0 -1.918463 -2.959695 0.000000 7 13 0 -0.000238 -1.922526 0.000000 8 13 0 0.003191 1.871994 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5413211 0.2794880 0.2266396 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1708.7762634374 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.41D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003840 Ang= -0.44 deg. Initial guess 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") 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 symmetry-blocked form, NReq=48157386. 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) = -7469.09028737 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000003343 0.000054523 0.000027292 2 17 0.000005744 0.000054718 -0.000026490 3 35 -0.000070813 0.000074723 0.000125864 4 35 -0.000059340 0.000075656 -0.000131128 5 17 0.000013389 0.000124638 0.000001050 6 17 0.000002438 0.000051813 0.000000297 7 13 0.000069115 -0.000288967 0.000002036 8 13 0.000036125 -0.000147104 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288967 RMS 0.000088969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151473 RMS 0.000067182 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 8 9 10 11 DE= -6.26D-06 DEPred=-3.71D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 3.0467D+00 1.1557D-01 Trust test= 1.69D+00 RLast= 3.85D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00230 0.00559 0.05852 0.08481 Eigenvalues --- 0.08676 0.10386 0.11024 0.11764 0.13395 Eigenvalues --- 0.13421 0.16408 0.17050 0.17088 0.17198 Eigenvalues --- 0.22702 0.24999 0.25177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.83548326D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42816 -0.55946 0.35172 -0.38042 0.16001 Iteration 1 RMS(Cart)= 0.00300628 RMS(Int)= 0.00031728 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00031724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031724 ClnCor: largest displacement from symmetrization is 2.02D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17624 0.00005 0.00019 -0.00009 0.00009 4.17633 R2 4.17624 0.00005 0.00019 -0.00009 0.00009 4.17633 R3 4.70242 0.00005 0.00016 0.00056 0.00066 4.70308 R4 4.98965 0.00004 -0.00008 0.00021 0.00019 4.98984 R5 4.70242 0.00005 0.00016 0.00056 0.00066 4.70308 R6 4.98965 0.00004 -0.00008 0.00021 0.00019 4.98984 R7 4.11945 0.00002 0.00041 0.00001 0.00042 4.11987 R8 4.12086 -0.00005 -0.00023 -0.00043 -0.00065 4.12021 A1 1.66487 -0.00008 -0.00098 -0.00044 -0.00049 1.66439 A2 1.66487 -0.00008 -0.00098 -0.00044 -0.00049 1.66439 A3 1.53065 0.00008 -0.00047 0.00040 0.00042 1.53107 A4 1.92646 -0.00015 -0.00086 -0.00128 -0.00225 1.92420 A5 1.92151 0.00003 0.00151 0.00010 0.00156 1.92307 A6 1.92646 -0.00015 -0.00086 -0.00128 -0.00225 1.92420 A7 1.92151 0.00003 0.00151 0.00010 0.00156 1.92307 A8 2.14112 0.00014 -0.00072 0.00153 0.00082 2.14194 A9 1.79382 -0.00003 -0.00083 -0.00005 -0.00050 1.79332 A10 1.53328 -0.00002 0.00047 -0.00022 -0.00002 1.53326 A11 2.95607 0.00006 -0.00038 0.00027 0.00053 2.95660 A12 2.95607 0.00006 -0.00038 0.00027 0.00053 2.95660 A13 1.53328 -0.00002 0.00047 -0.00022 -0.00002 1.53326 A14 1.42279 0.00008 -0.00033 0.00049 0.00055 1.42334 D1 0.00001 -0.00004 -0.00048 0.00082 0.00026 0.00027 D2 -1.93567 0.00010 0.00068 0.00216 0.00273 -1.93293 D3 1.92991 0.00002 0.00109 0.00109 0.00223 1.93214 D4 -3.14021 0.00004 -0.00058 -0.00104 -0.00179 3.14119 D5 -0.00753 0.00003 0.00747 0.00064 0.00808 0.00056 D6 -0.00001 0.00004 0.00048 -0.00078 -0.00025 -0.00025 D7 -0.00001 0.00004 0.00048 -0.00082 -0.00026 -0.00027 D8 1.93567 -0.00010 -0.00068 -0.00216 -0.00273 1.93293 D9 -1.92991 -0.00002 -0.00109 -0.00109 -0.00223 -1.93214 D10 0.00753 -0.00003 -0.00747 -0.00064 -0.00808 -0.00056 D11 3.14021 -0.00004 0.00058 0.00104 0.00179 -3.14119 D12 0.00001 -0.00004 -0.00048 0.00078 0.00025 0.00025 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008973 0.001800 NO RMS Displacement 0.003012 0.001200 NO Predicted change in Energy=-9.579911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.368612 1.636303 0.973049 2 17 0 0.522607 1.648833 -2.476633 3 35 0 -2.018631 -0.752383 0.855752 4 35 0 -1.864820 -0.739868 -2.589831 5 17 0 -5.299978 -1.400101 -1.019328 6 17 0 -2.595890 -4.105975 -0.908445 7 13 0 -3.210046 -2.014035 -0.928263 8 13 0 -0.528894 0.667234 -0.798837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.453140 0.000000 3 Br 3.379129 4.829961 0.000000 4 Br 4.829961 3.379129 3.449037 0.000000 5 Cl 6.732179 6.732179 3.834410 3.834410 0.000000 6 Cl 6.730680 6.730680 3.833040 3.833040 3.827027 7 Al 5.454058 5.454058 2.488764 2.488764 2.180142 8 Al 2.210020 2.210020 2.640510 2.640510 5.204395 6 7 8 6 Cl 0.000000 7 Al 2.180320 0.000000 8 Al 5.202693 3.794013 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000112 3.250962 -1.726570 2 17 0 -0.000112 3.250962 1.726570 3 35 0 -0.000112 -0.128166 -1.724519 4 35 0 -0.000112 -0.128166 1.724519 5 17 0 1.913710 -2.968239 0.000000 6 17 0 -1.913316 -2.966807 0.000000 7 13 0 0.000689 -1.922596 0.000000 8 13 0 -0.000307 1.871417 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5411100 0.2795344 0.2266538 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1708.7062250089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.41D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000756 Ang= -0.09 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=48157386. 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) = -7469.09028875 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000022692 0.000018256 0.000041307 2 17 0.000026276 0.000018548 -0.000038988 3 35 -0.000020102 0.000004853 0.000018964 4 35 -0.000018334 0.000004997 -0.000020644 5 17 0.000010487 0.000065726 0.000000707 6 17 0.000036242 0.000019772 0.000001690 7 13 -0.000015060 -0.000104501 -0.000001052 8 13 -0.000042202 -0.000027650 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104501 RMS 0.000033241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105961 RMS 0.000031516 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 8 9 10 11 12 DE= -1.38D-06 DEPred=-9.58D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 3.0467D+00 4.0382D-02 Trust test= 1.44D+00 RLast= 1.35D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00230 0.00601 0.04630 0.07822 Eigenvalues --- 0.08481 0.09351 0.11023 0.11411 0.13409 Eigenvalues --- 0.13415 0.15689 0.17047 0.17088 0.17095 Eigenvalues --- 0.22720 0.24513 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.21215145D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53437 -0.42371 -0.19211 0.08843 -0.00698 Iteration 1 RMS(Cart)= 0.00098302 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001100 ClnCor: largest displacement from symmetrization is 5.75D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17633 0.00005 0.00021 0.00014 0.00035 4.17669 R2 4.17633 0.00005 0.00021 0.00014 0.00035 4.17669 R3 4.70308 0.00000 0.00037 -0.00009 0.00027 4.70336 R4 4.98984 0.00001 0.00013 0.00000 0.00013 4.98997 R5 4.70308 0.00000 0.00037 -0.00009 0.00027 4.70336 R6 4.98984 0.00001 0.00013 0.00000 0.00013 4.98997 R7 4.11987 0.00001 0.00023 -0.00007 0.00016 4.12003 R8 4.12021 -0.00001 -0.00019 -0.00003 -0.00022 4.11999 A1 1.66439 -0.00001 -0.00009 -0.00003 -0.00010 1.66429 A2 1.66439 -0.00001 -0.00009 -0.00003 -0.00010 1.66429 A3 1.53107 0.00002 0.00002 0.00005 0.00007 1.53114 A4 1.92420 -0.00006 -0.00129 0.00000 -0.00130 1.92291 A5 1.92307 -0.00002 0.00005 -0.00008 -0.00002 1.92305 A6 1.92420 -0.00006 -0.00129 0.00000 -0.00130 1.92291 A7 1.92307 -0.00002 0.00005 -0.00008 -0.00002 1.92305 A8 2.14194 0.00011 0.00181 0.00009 0.00191 2.14384 A9 1.79332 0.00000 -0.00005 -0.00003 -0.00006 1.79326 A10 1.53326 -0.00001 -0.00004 0.00001 -0.00003 1.53323 A11 2.95660 0.00000 0.00003 0.00002 0.00009 2.95669 A12 2.95660 0.00000 0.00003 0.00002 0.00009 2.95669 A13 1.53326 -0.00001 -0.00004 0.00001 -0.00003 1.53323 A14 1.42334 0.00001 0.00011 0.00001 0.00012 1.42346 D1 0.00027 -0.00001 -0.00108 0.00029 -0.00079 -0.00053 D2 -1.93293 0.00005 0.00042 0.00027 0.00069 -1.93224 D3 1.93214 -0.00002 -0.00099 0.00022 -0.00078 1.93135 D4 3.14119 0.00001 0.00125 -0.00032 0.00092 -3.14107 D5 0.00056 0.00000 -0.00014 0.00000 -0.00014 0.00041 D6 -0.00025 0.00001 0.00103 -0.00027 0.00076 0.00050 D7 -0.00027 0.00001 0.00108 -0.00029 0.00079 0.00053 D8 1.93293 -0.00005 -0.00042 -0.00027 -0.00069 1.93224 D9 -1.93214 0.00002 0.00099 -0.00022 0.00078 -1.93135 D10 -0.00056 0.00000 0.00014 0.00000 0.00014 -0.00041 D11 -3.14119 -0.00001 -0.00125 0.00032 -0.00092 3.14107 D12 0.00025 -0.00001 -0.00103 0.00027 -0.00076 -0.00050 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003176 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-2.242178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.368632 1.635785 0.973154 2 17 0 0.522636 1.648316 -2.476741 3 35 0 -2.019559 -0.752120 0.855878 4 35 0 -1.865732 -0.739604 -2.590037 5 17 0 -5.299323 -1.398523 -1.019293 6 17 0 -2.594209 -4.106146 -0.908371 7 13 0 -3.209993 -2.014804 -0.928263 8 13 0 -0.529492 0.667105 -0.798864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.453353 0.000000 3 Br 3.379245 4.830237 0.000000 4 Br 4.830237 3.379245 3.449369 0.000000 5 Cl 6.730720 6.730720 3.832878 3.832878 0.000000 6 Cl 6.729661 6.729661 3.833052 3.833052 3.828990 7 Al 5.454242 5.454242 2.488909 2.488909 2.180226 8 Al 2.210208 2.210208 2.640580 2.640580 5.202565 6 7 8 6 Cl 0.000000 7 Al 2.180205 0.000000 8 Al 5.201824 3.794004 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000489 3.250691 -1.726677 2 17 0 0.000489 3.250691 1.726677 3 35 0 0.000489 -0.128554 -1.724685 4 35 0 0.000489 -0.128554 1.724685 5 17 0 1.913101 -2.967274 0.000000 6 17 0 -1.915888 -2.964969 0.000000 7 13 0 -0.000777 -1.923026 0.000000 8 13 0 0.000510 1.870978 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5408905 0.2796003 0.2267120 Standard basis: 6-31G (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1708.7187855975 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 126 RedAO= T EigKep= 9.41D-04 NBF= 77 49 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 77 49 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000175 Ang= 0.02 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=48157386. 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) = -7469.09028905 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000001838 0.000003458 0.000005214 2 17 0.000002294 0.000003495 -0.000005004 3 35 0.000002420 -0.000005349 -0.000002911 4 35 0.000002152 -0.000005371 0.000003076 5 17 0.000002572 0.000001956 0.000000122 6 17 0.000007557 0.000001768 0.000000344 7 13 -0.000010784 0.000008903 -0.000000449 8 13 -0.000008050 -0.000008861 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010784 RMS 0.000004920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010336 RMS 0.000004223 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 8 9 10 11 12 13 DE= -3.00D-07 DEPred=-2.24D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.73D-03 DXMaxT set to 1.81D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00230 0.00562 0.04572 0.07010 Eigenvalues --- 0.08481 0.09345 0.11023 0.11231 0.13409 Eigenvalues --- 0.13410 0.15083 0.17054 0.17088 0.17099 Eigenvalues --- 0.22776 0.24443 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.91798032D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.37662 -0.58251 0.16541 0.06786 -0.02739 Iteration 1 RMS(Cart)= 0.00027948 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000516 ClnCor: largest displacement from symmetrization is 3.55D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17669 0.00001 0.00006 -0.00002 0.00003 4.17672 R2 4.17669 0.00001 0.00006 -0.00002 0.00003 4.17672 R3 4.70336 0.00000 -0.00001 -0.00002 -0.00003 4.70333 R4 4.98997 0.00000 0.00005 -0.00006 -0.00001 4.98996 R5 4.70336 0.00000 -0.00001 -0.00002 -0.00003 4.70333 R6 4.98997 0.00000 0.00005 -0.00006 -0.00001 4.98996 R7 4.12003 0.00000 -0.00004 0.00001 -0.00003 4.12000 R8 4.11999 0.00000 -0.00001 0.00001 -0.00001 4.11998 A1 1.66429 0.00000 0.00002 -0.00001 0.00000 1.66429 A2 1.66429 0.00000 0.00002 -0.00001 0.00000 1.66429 A3 1.53114 0.00000 0.00001 0.00000 0.00001 1.53115 A4 1.92291 0.00000 0.00001 0.00000 0.00001 1.92292 A5 1.92305 -0.00001 -0.00005 -0.00005 -0.00010 1.92295 A6 1.92291 0.00000 0.00001 0.00000 0.00001 1.92292 A7 1.92305 -0.00001 -0.00005 -0.00005 -0.00010 1.92295 A8 2.14384 0.00001 0.00006 0.00008 0.00014 2.14398 A9 1.79326 0.00000 0.00001 0.00001 0.00000 1.79326 A10 1.53323 0.00000 0.00000 -0.00001 0.00000 1.53323 A11 2.95669 0.00000 0.00001 0.00000 0.00000 2.95669 A12 2.95669 0.00000 0.00001 0.00000 0.00000 2.95669 A13 1.53323 0.00000 0.00000 -0.00001 0.00000 1.53323 A14 1.42346 0.00000 -0.00001 0.00001 0.00000 1.42346 D1 -0.00053 0.00000 0.00020 0.00014 0.00034 -0.00019 D2 -1.93224 0.00000 0.00019 0.00014 0.00032 -1.93192 D3 1.93135 -0.00001 0.00014 0.00008 0.00022 1.93157 D4 -3.14107 0.00000 -0.00014 -0.00017 -0.00031 -3.14138 D5 0.00041 0.00000 -0.00048 0.00010 -0.00038 0.00003 D6 0.00050 0.00000 -0.00019 -0.00013 -0.00032 0.00018 D7 0.00053 0.00000 -0.00020 -0.00014 -0.00034 0.00019 D8 1.93224 0.00000 -0.00019 -0.00014 -0.00032 1.93192 D9 -1.93135 0.00001 -0.00014 -0.00008 -0.00022 -1.93157 D10 -0.00041 0.00000 0.00048 -0.00010 0.00038 -0.00003 D11 3.14107 0.00000 0.00014 0.00017 0.00031 3.14138 D12 -0.00050 0.00000 0.00019 0.00013 0.00032 -0.00018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-3.005119D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.2102 -DE/DX = 0.0 ! ! R2 R(2,8) 2.2102 -DE/DX = 0.0 ! ! R3 R(3,7) 2.4889 -DE/DX = 0.0 ! ! R4 R(3,8) 2.6406 -DE/DX = 0.0 ! ! R5 R(4,7) 2.4889 -DE/DX = 0.0 ! ! R6 R(4,8) 2.6406 -DE/DX = 0.0 ! ! R7 R(5,7) 2.1802 -DE/DX = 0.0 ! ! R8 R(6,7) 2.1802 -DE/DX = 0.0 ! ! A1 A(7,3,8) 95.3568 -DE/DX = 0.0 ! ! A2 A(7,4,8) 95.3568 -DE/DX = 0.0 ! ! A3 A(3,7,4) 87.7279 -DE/DX = 0.0 ! ! A4 A(3,7,5) 110.1745 -DE/DX = 0.0 ! ! A5 A(3,7,6) 110.1827 -DE/DX = 0.0 ! ! A6 A(4,7,5) 110.1745 -DE/DX = 0.0 ! ! A7 A(4,7,6) 110.1827 -DE/DX = 0.0 ! ! A8 A(5,7,6) 122.8333 -DE/DX = 0.0 ! ! A9 A(1,8,2) 102.7463 -DE/DX = 0.0 ! ! A10 A(1,8,3) 87.8476 -DE/DX = 0.0 ! ! A11 A(1,8,4) 169.4061 -DE/DX = 0.0 ! ! A12 A(2,8,3) 169.4061 -DE/DX = 0.0 ! ! A13 A(2,8,4) 87.8476 -DE/DX = 0.0 ! ! A14 A(3,8,4) 81.5584 -DE/DX = 0.0 ! ! D1 D(8,3,7,4) -0.0303 -DE/DX = 0.0 ! ! D2 D(8,3,7,5) -110.7094 -DE/DX = 0.0 ! ! D3 D(8,3,7,6) 110.6584 -DE/DX = 0.0 ! ! D4 D(7,3,8,1) -179.9702 -DE/DX = 0.0 ! ! D5 D(7,3,8,2) 0.0237 -DE/DX = 0.0 ! ! D6 D(7,3,8,4) 0.0288 -DE/DX = 0.0 ! ! D7 D(8,4,7,3) 0.0303 -DE/DX = 0.0 ! ! D8 D(8,4,7,5) 110.7094 -DE/DX = 0.0 ! ! D9 D(8,4,7,6) -110.6584 -DE/DX = 0.0 ! ! D10 D(7,4,8,1) -0.0237 -DE/DX = 0.0 ! ! D11 D(7,4,8,2) 179.9702 -DE/DX = 0.0 ! ! D12 D(7,4,8,3) -0.0288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.368632 1.635785 0.973154 2 17 0 0.522636 1.648316 -2.476741 3 35 0 -2.019559 -0.752120 0.855878 4 35 0 -1.865732 -0.739604 -2.590037 5 17 0 -5.299323 -1.398523 -1.019293 6 17 0 -2.594209 -4.106146 -0.908371 7 13 0 -3.209993 -2.014804 -0.928263 8 13 0 -0.529492 0.667105 -0.798864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.453353 0.000000 3 Br 3.379245 4.830237 0.000000 4 Br 4.830237 3.379245 3.449369 0.000000 5 Cl 6.730720 6.730720 3.832878 3.832878 0.000000 6 Cl 6.729661 6.729661 3.833052 3.833052 3.828990 7 Al 5.454242 5.454242 2.488909 2.488909 2.180226 8 Al 2.210208 2.210208 2.640580 2.640580 5.202565 6 7 8 6 Cl 0.000000 7 Al 2.180205 0.000000 8 Al 5.201824 3.794004 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Cl2),X(Br2Cl2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000489 3.250691 -1.726677 2 17 0 0.000489 3.250691 1.726677 3 35 0 0.000489 -0.128554 -1.724685 4 35 0 0.000489 -0.128554 1.724685 5 17 0 1.913101 -2.967274 0.000000 6 17 0 -1.915888 -2.964969 0.000000 7 13 0 -0.000777 -1.923026 0.000000 8 13 0 0.000510 1.870978 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5408905 0.2796003 0.2267120 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.85467-482.85457-101.54713-101.54713-101.54619 Alpha occ. eigenvalues -- -101.54617 -61.83391 -61.83249 -56.37613 -56.37608 Alpha occ. eigenvalues -- -56.37529 -56.37507 -56.37397 -56.37376 -56.23024 Alpha occ. eigenvalues -- -56.20149 -9.48059 -9.48059 -9.47997 -9.47996 Alpha occ. eigenvalues -- -8.60897 -8.60816 -7.24165 -7.24164 -7.24089 Alpha occ. eigenvalues -- -7.24088 -7.23512 -7.23511 -7.23378 -7.23375 Alpha occ. eigenvalues -- -7.23365 -7.23362 -7.23354 -7.23352 -6.56996 Alpha occ. eigenvalues -- -6.56995 -6.56733 -6.56732 -6.56203 -6.56201 Alpha occ. eigenvalues -- -4.31736 -4.29348 -2.87133 -2.86966 -2.86904 Alpha occ. eigenvalues -- -2.84636 -2.84626 -2.84539 -2.68764 -2.68757 Alpha occ. eigenvalues -- -2.68755 -2.68753 -2.68311 -2.68306 -2.68114 Alpha occ. eigenvalues -- -2.68110 -2.68027 -2.68024 -0.86630 -0.85132 Alpha occ. eigenvalues -- -0.84216 -0.84148 -0.84014 -0.82877 -0.51263 Alpha occ. eigenvalues -- -0.49037 -0.44603 -0.43371 -0.41840 -0.41699 Alpha occ. eigenvalues -- -0.39209 -0.38506 -0.37243 -0.36369 -0.36247 Alpha occ. eigenvalues -- -0.35972 -0.35439 -0.34832 -0.34778 -0.34462 Alpha occ. eigenvalues -- -0.34361 -0.33091 Alpha virt. eigenvalues -- -0.16669 -0.11634 -0.09848 -0.04001 -0.00773 Alpha virt. eigenvalues -- 0.01861 0.02224 0.04965 0.06016 0.12033 Alpha virt. eigenvalues -- 0.12205 0.12309 0.13814 0.14774 0.16723 Alpha virt. eigenvalues -- 0.18788 0.37992 0.38918 0.40182 0.41168 Alpha virt. eigenvalues -- 0.42037 0.43530 0.43581 0.47134 0.48241 Alpha virt. eigenvalues -- 0.48798 0.50102 0.50325 0.51283 0.51941 Alpha virt. eigenvalues -- 0.55868 0.59316 0.60964 0.61005 0.63122 Alpha virt. eigenvalues -- 0.65699 0.67762 0.74533 0.76070 0.83982 Alpha virt. eigenvalues -- 6.83649 6.93474 43.04931 44.15625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.108476 -0.049967 -0.053399 0.001518 -0.000001 -0.000001 2 Cl -0.049967 17.108476 0.001518 -0.053399 -0.000001 -0.000001 3 Br -0.053399 0.001518 35.093328 -0.073670 -0.023448 -0.023441 4 Br 0.001518 -0.053399 -0.073670 35.093328 -0.023448 -0.023441 5 Cl -0.000001 -0.000001 -0.023448 -0.023448 17.057704 -0.021391 6 Cl -0.000001 -0.000001 -0.023441 -0.023441 -0.021391 17.057688 7 Al -0.001588 -0.001588 0.145061 0.145061 0.293524 0.293508 8 Al 0.278757 0.278757 0.149874 0.149874 -0.002960 -0.002957 7 8 1 Cl -0.001588 0.278757 2 Cl -0.001588 0.278757 3 Br 0.145061 0.149874 4 Br 0.145061 0.149874 5 Cl 0.293524 -0.002960 6 Cl 0.293508 -0.002957 7 Al 11.423614 -0.016343 8 Al -0.016343 11.324569 Mulliken charges: 1 1 Cl -0.283795 2 Cl -0.283795 3 Br -0.215824 4 Br -0.215824 5 Cl -0.279979 6 Cl -0.279963 7 Al 0.718752 8 Al 0.840428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.283795 2 Cl -0.283795 3 Br -0.215824 4 Br -0.215824 5 Cl -0.279979 6 Cl -0.279963 7 Al 0.718752 8 Al 0.840428 Electronic spatial extent (au): = 4522.4179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0925 Z= 0.0000 Tot= 0.0925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1646 YY= -138.0894 ZZ= -122.4702 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4101 YY= -11.5146 ZZ= 4.1045 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0638 YYY= -29.9558 ZZZ= 0.0000 XYY= -0.0099 XXY= 28.1530 XXZ= 0.0000 XZZ= 0.0037 YZZ= -25.7196 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -730.5312 YYYY= -4066.7389 ZZZZ= -1285.0625 XXXY= -0.4231 XXXZ= 0.0000 YYYX= -0.3272 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -791.9742 XXZZ= -334.7382 YYZZ= -876.0587 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1222 N-N= 1.708718785598D+03 E-N=-2.122388876568D+04 KE= 7.441988923925D+03 Symmetry A' KE= 4.287842395440D+03 Symmetry A" KE= 3.154146528485D+03 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|6-31G|Al2Br2Cl4|HM1017| 23-May-2019|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultra fine||Lewis optimisation||0,1|Cl,0.3686322538,1.6357851899,0.973154435 |Cl,0.5226364503,1.6483156732,-2.4767405678|Br,-2.0195586274,-0.752119 5442,0.8558776117|Br,-1.8657321159,-0.7396035182,-2.5900370171|Cl,-5.2 993226605,-1.3985227326,-1.0192931899|Cl,-2.5942092835,-4.1061459652,- 0.9083706882|Al,-3.2099934393,-2.0148044666,-0.9282634167|Al,-0.529492 1808,0.6671045264,-0.7988640994||Version=EM64W-G09RevD.01|State=1-A'|H F=-7469.0902891|RMSD=2.961e-009|RMSF=4.920e-006|Dipole=-0.0259965,-0.0 254443,-0.0012529|Quadrupole=-1.5237127,-1.516412,3.0401247,-7.0272645 ,-0.2297663,-0.3302905|PG=CS [SG(Al2Cl2),X(Br2Cl2)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 17:47:54 2019.