Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7216. 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 optimisation3 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 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 Cl -1.98142 -0.41344 -2.49887 Cl -2.12677 -0.42527 0.75714 Br 0.43735 1.64061 -2.37772 Br 0.29251 1.62882 0.86687 Add virtual bond connecting atoms Cl5 and Al4 Dist= 4.63D+00. Add virtual bond connecting atoms Cl6 and Al4 Dist= 4.63D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(2,3) 2.24 estimate D2E/DX2 ! ! R3 R(3,5) 2.3292 estimate D2E/DX2 ! ! R4 R(3,6) 2.3292 estimate D2E/DX2 ! ! R5 R(4,5) 2.4478 estimate D2E/DX2 ! ! R6 R(4,6) 2.4478 estimate D2E/DX2 ! ! R7 R(4,7) 2.39 estimate D2E/DX2 ! ! R8 R(4,8) 2.39 estimate D2E/DX2 ! ! A1 A(1,3,2) 106.5471 estimate D2E/DX2 ! ! A2 A(1,3,5) 117.9775 estimate D2E/DX2 ! ! A3 A(1,3,6) 117.9775 estimate D2E/DX2 ! ! A4 A(2,3,5) 112.5184 estimate D2E/DX2 ! ! A5 A(2,3,6) 112.5184 estimate D2E/DX2 ! ! A6 A(5,3,6) 88.7969 estimate D2E/DX2 ! ! A7 A(5,4,6) 83.48 estimate D2E/DX2 ! ! A8 A(5,4,7) 82.0429 estimate D2E/DX2 ! ! A9 A(5,4,8) 140.0209 estimate D2E/DX2 ! ! A10 A(6,4,7) 140.0209 estimate D2E/DX2 ! ! A11 A(6,4,8) 82.0429 estimate D2E/DX2 ! ! A12 A(7,4,8) 85.6037 estimate D2E/DX2 ! ! A13 A(3,5,4) 87.7151 estimate D2E/DX2 ! ! A14 A(3,6,4) 87.7151 estimate D2E/DX2 ! ! D1 D(1,3,5,4) 148.0329 estimate D2E/DX2 ! ! D2 D(2,3,5,4) -87.2627 estimate D2E/DX2 ! ! D3 D(6,3,5,4) 26.6895 estimate D2E/DX2 ! ! D4 D(1,3,6,4) -148.0329 estimate D2E/DX2 ! ! D5 D(2,3,6,4) 87.2627 estimate D2E/DX2 ! ! D6 D(5,3,6,4) -26.6895 estimate D2E/DX2 ! ! D7 D(6,4,5,3) -25.4729 estimate D2E/DX2 ! ! D8 D(7,4,5,3) -168.1036 estimate D2E/DX2 ! ! D9 D(8,4,5,3) -94.7921 estimate D2E/DX2 ! ! D10 D(5,4,6,3) 25.4729 estimate D2E/DX2 ! ! D11 D(7,4,6,3) 94.7921 estimate D2E/DX2 ! ! D12 D(8,4,6,3) 168.1036 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 -5.351153 -1.756818 -1.022908 2 17 0 -2.423428 -3.832033 -0.899751 3 13 0 -3.114078 -1.701289 -0.922843 4 13 0 -0.279197 0.004105 -0.790099 5 17 0 -1.981417 -0.413439 -2.498875 6 17 0 -2.126766 -0.425266 0.757137 7 35 0 0.437345 1.640606 -2.377717 8 35 0 0.292506 1.628822 0.866872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.590718 0.000000 3 Al 2.240000 2.240000 0.000000 4 Al 5.373992 4.396101 3.310973 0.000000 5 Cl 3.916410 3.799915 2.329239 2.447818 0.000000 6 Cl 3.916410 3.799915 2.329239 2.447818 3.259276 7 Br 6.847241 6.349660 5.088962 2.390000 3.175562 8 Br 6.847241 6.349660 5.088962 2.390000 4.546406 6 7 8 6 Cl 0.000000 7 Br 4.546406 0.000000 8 Br 3.175562 3.247842 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 -1.332913 4.128189 0.000000 2 17 0 2.145149 3.235808 0.000000 3 13 0 0.073217 2.384515 0.000000 4 13 0 0.608355 -0.882926 0.000000 5 17 0 -0.217966 0.745965 1.629638 6 17 0 -0.217966 0.745965 -1.629638 7 35 0 -0.217966 -2.429592 1.623921 8 35 0 -0.217966 -2.429592 -1.623921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6022413 0.2152416 0.1862987 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 1647.5242956109 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= 1.01D-03 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) = -7469.01957271 A.U. after 15 cycles NFock= 15 Conv=0.58D-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 -- -482.78725-482.78724-101.61177-101.61177-101.54476 Alpha occ. eigenvalues -- -101.53926 -61.76778 -61.76764 -56.31264 -56.31256 Alpha occ. eigenvalues -- -56.31025 -56.31021 -56.30967 -56.30951 -56.23173 Alpha occ. eigenvalues -- -56.21443 -9.54652 -9.54650 -9.47748 -9.47177 Alpha occ. eigenvalues -- -8.54484 -8.54477 -7.30434 -7.30433 -7.30404 Alpha occ. eigenvalues -- -7.30404 -7.29905 -7.29904 -7.23846 -7.23302 Alpha occ. eigenvalues -- -7.23138 -7.23135 -7.22574 -7.22535 -6.51078 Alpha occ. eigenvalues -- -6.51078 -6.50144 -6.50144 -6.49900 -6.49899 Alpha occ. eigenvalues -- -4.31977 -4.30393 -2.87322 -2.87231 -2.87098 Alpha occ. eigenvalues -- -2.85702 -2.85672 -2.85581 -2.62720 -2.62712 Alpha occ. eigenvalues -- -2.62509 -2.62505 -2.62312 -2.62312 -2.61567 Alpha occ. eigenvalues -- -2.61567 -2.61556 -2.61555 -0.93051 -0.90514 Alpha occ. eigenvalues -- -0.84087 -0.82734 -0.79444 -0.76796 -0.52542 Alpha occ. eigenvalues -- -0.52011 -0.47019 -0.44138 -0.43176 -0.42677 Alpha occ. eigenvalues -- -0.41451 -0.40242 -0.38799 -0.35656 -0.35519 Alpha occ. eigenvalues -- -0.34448 -0.34306 -0.33891 -0.33308 -0.32444 Alpha occ. eigenvalues -- -0.30751 -0.28324 Alpha virt. eigenvalues -- -0.21683 -0.10928 -0.06740 -0.03757 -0.02895 Alpha virt. eigenvalues -- -0.00372 0.00505 0.02416 0.06731 0.11354 Alpha virt. eigenvalues -- 0.11715 0.12039 0.13545 0.14629 0.15867 Alpha virt. eigenvalues -- 0.18853 0.36519 0.37097 0.40060 0.41654 Alpha virt. eigenvalues -- 0.41737 0.45831 0.45840 0.48974 0.49350 Alpha virt. eigenvalues -- 0.49806 0.50720 0.51914 0.53415 0.54280 Alpha virt. eigenvalues -- 0.55189 0.59311 0.59527 0.61612 0.63467 Alpha virt. eigenvalues -- 0.63548 0.66884 0.71508 0.74817 0.76989 Alpha virt. eigenvalues -- 6.81529 6.81915 42.04646 42.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.058690 -0.038404 0.310095 -0.004226 -0.015156 -0.015156 2 Cl -0.038404 17.088999 0.297762 -0.002051 -0.021860 -0.021860 3 Al 0.310095 0.297762 11.449030 -0.033231 0.109681 0.109681 4 Al -0.004226 -0.002051 -0.033231 11.485266 0.089020 0.089020 5 Cl -0.015156 -0.021860 0.109681 0.089020 17.248743 -0.067289 6 Cl -0.015156 -0.021860 0.109681 0.089020 -0.067289 17.248743 7 Br -0.000003 -0.000005 -0.005505 0.295783 -0.075990 0.000679 8 Br -0.000003 -0.000005 -0.005505 0.295783 0.000679 -0.075990 7 8 1 Cl -0.000003 -0.000003 2 Cl -0.000005 -0.000005 3 Al -0.005505 -0.005505 4 Al 0.295783 0.295783 5 Cl -0.075990 0.000679 6 Cl 0.000679 -0.075990 7 Br 35.100770 -0.106451 8 Br -0.106451 35.100770 Mulliken charges: 1 1 Cl -0.295838 2 Cl -0.302577 3 Al 0.767993 4 Al 0.784636 5 Cl -0.267829 6 Cl -0.267829 7 Br -0.209278 8 Br -0.209278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.295838 2 Cl -0.302577 3 Al 0.767993 4 Al 0.784636 5 Cl -0.267829 6 Cl -0.267829 7 Br -0.209278 8 Br -0.209278 Electronic spatial extent (au): = 5199.5724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8950 Y= -1.2256 Z= 0.0000 Tot= 2.2568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.9175 YY= -141.8462 ZZ= -121.6735 XY= -3.5480 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5616 YY= -15.3672 ZZ= 4.8056 XY= -3.5480 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.7371 YYY= -195.3712 ZZZ= 0.0000 XYY= -9.2665 XXY= -74.5768 XXZ= 0.0000 XZZ= -6.7265 YZZ= -32.7280 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.6847 YYYY= -4616.2028 ZZZZ= -1168.9670 XXXY= -117.5270 XXXZ= 0.0000 YYYX= -65.2517 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -888.5970 XXZZ= -303.4589 YYZZ= -898.3547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.5973 N-N= 1.647524295611D+03 E-N=-2.110421992426D+04 KE= 7.442590901088D+03 Symmetry A' KE= 4.287842449573D+03 Symmetry A" KE= 3.154748451515D+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 0.013639929 0.007243975 0.000635201 2 17 0.004786081 0.011932711 0.000256993 3 13 -0.031940864 -0.024996949 -0.001516641 4 13 0.005353968 0.059959342 0.000456783 5 17 -0.007590425 -0.017099685 0.000762294 6 17 -0.007486778 -0.017091251 -0.001559530 7 35 0.012425709 -0.009908438 -0.017587870 8 35 0.010812381 -0.010039706 0.018552770 ------------------------------------------------------------------- Cartesian Forces: Max 0.059959342 RMS 0.017678445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038877814 RMS 0.017112394 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 --- 0.00774 0.05444 0.08882 0.08882 0.09133 Eigenvalues --- 0.10329 0.11400 0.11820 0.13650 0.13953 Eigenvalues --- 0.14450 0.14605 0.15242 0.16303 0.17088 Eigenvalues --- 0.17088 0.19193 0.24993 RFO step: Lambda=-5.06568849D-02 EMin= 7.73929577D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.10304440 RMS(Int)= 0.00833852 Iteration 2 RMS(Cart)= 0.00923432 RMS(Int)= 0.00438572 Iteration 3 RMS(Cart)= 0.00010289 RMS(Int)= 0.00438524 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00438524 ClnCor: largest displacement from symmetrization is 2.28D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01383 0.00000 -0.04577 -0.04577 4.18722 R2 4.23299 -0.00987 0.00000 -0.03267 -0.03267 4.20032 R3 4.40162 0.00200 0.00000 0.00703 0.00910 4.41073 R4 4.40162 0.00200 0.00000 0.00703 0.00910 4.41073 R5 4.62570 0.01563 0.00000 0.07520 0.07326 4.69896 R6 4.62570 0.01563 0.00000 0.07520 0.07326 4.69896 R7 4.51645 0.00862 0.00000 0.04533 0.04533 4.56177 R8 4.51645 0.00862 0.00000 0.04533 0.04533 4.56177 A1 1.85960 0.01468 0.00000 0.05601 0.05604 1.91563 A2 2.05910 0.00238 0.00000 -0.00254 -0.00438 2.05472 A3 2.05910 0.00238 0.00000 -0.00254 -0.00438 2.05472 A4 1.96382 -0.00737 0.00000 -0.01704 -0.01698 1.94684 A5 1.96382 -0.00737 0.00000 -0.01704 -0.01698 1.94684 A6 1.54980 -0.00988 0.00000 -0.03492 -0.03319 1.51661 A7 1.45700 -0.01422 0.00000 -0.05798 -0.05362 1.40338 A8 1.43192 0.01803 0.00000 0.04404 0.04697 1.47888 A9 2.44383 0.03888 0.00000 0.12868 0.12770 2.57152 A10 2.44383 0.03888 0.00000 0.12868 0.12770 2.57152 A11 1.43192 0.01803 0.00000 0.04404 0.04697 1.47888 A12 1.49407 0.02934 0.00000 0.14014 0.12274 1.61681 A13 1.53092 0.01568 0.00000 0.05395 0.04965 1.58057 A14 1.53092 0.01568 0.00000 0.05395 0.04965 1.58057 D1 2.58366 -0.00972 0.00000 -0.03843 -0.03710 2.54656 D2 -1.52302 0.00645 0.00000 0.02350 0.02354 -1.49949 D3 0.46582 -0.00720 0.00000 -0.01342 -0.01119 0.45463 D4 -2.58366 0.00972 0.00000 0.03843 0.03710 -2.54656 D5 1.52302 -0.00645 0.00000 -0.02350 -0.02354 1.49949 D6 -0.46582 0.00720 0.00000 0.01342 0.01119 -0.45463 D7 -0.44459 0.00754 0.00000 0.01689 0.01398 -0.43061 D8 -2.93396 -0.03300 0.00000 -0.12722 -0.12875 -3.06271 D9 -1.65443 0.01863 0.00000 0.09392 0.10429 -1.55015 D10 0.44459 -0.00754 0.00000 -0.01689 -0.01398 0.43061 D11 1.65443 -0.01863 0.00000 -0.09392 -0.10429 1.55015 D12 2.93396 0.03300 0.00000 0.12722 0.12875 3.06271 Item Value Threshold Converged? Maximum Force 0.038878 0.000450 NO RMS Force 0.017112 0.000300 NO Maximum Displacement 0.254923 0.001800 NO RMS Displacement 0.104954 0.001200 NO Predicted change in Energy=-2.758471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.386910 -1.818116 -1.024727 2 17 0 -2.357137 -3.814109 -0.896727 3 13 0 -3.174475 -1.747332 -0.925706 4 13 0 -0.316505 0.139004 -0.791274 5 17 0 -2.060328 -0.406648 -2.477821 6 17 0 -2.203490 -0.418296 0.729186 7 35 0 0.554182 1.611427 -2.494569 8 35 0 0.398476 1.598758 0.993455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.630412 0.000000 3 Al 2.215781 2.222711 0.000000 4 Al 5.440021 4.449989 3.427000 0.000000 5 Cl 3.894851 3.768122 2.334056 2.486583 0.000000 6 Cl 3.894851 3.768122 2.334056 2.486583 3.210221 7 Br 7.015609 6.361235 5.257896 2.413987 3.302813 8 Br 7.015609 6.361235 5.257896 2.413987 4.702884 6 7 8 6 Cl 0.000000 7 Br 4.702884 0.000000 8 Br 3.302813 3.491520 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 -1.140103 4.266400 0.000000 2 17 0 2.293462 3.087193 0.000000 3 13 0 0.157969 2.470656 0.000000 4 13 0 0.414641 -0.946718 0.000000 5 17 0 -0.260106 0.828509 1.605111 6 17 0 -0.260106 0.828509 -1.605111 7 35 0 -0.260106 -2.471308 1.745760 8 35 0 -0.260106 -2.471308 -1.745760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5631232 0.2090536 0.1777972 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 1613.0575123018 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= 1.01D-03 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= 0.999827 0.000000 0.000000 0.018609 Ang= 2.13 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) = -7469.04817210 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 0.009012129 0.005957361 0.000423942 2 17 0.003266996 0.008552096 0.000176902 3 13 -0.021151734 -0.018871239 -0.001012762 4 13 0.003374208 0.056800325 0.000356932 5 17 -0.001143066 -0.010981707 0.000102088 6 17 -0.001125869 -0.010980308 -0.000283143 7 35 0.003901644 -0.015236801 -0.000284671 8 35 0.003865692 -0.015239727 0.000520712 ------------------------------------------------------------------- Cartesian Forces: Max 0.056800325 RMS 0.014407498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026505581 RMS 0.010912324 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= -2.86D-02 DEPred=-2.76D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1318D+00 Trust test= 1.04D+00 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.578 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14828596 RMS(Int)= 0.04344774 Iteration 2 RMS(Cart)= 0.05250935 RMS(Int)= 0.03430353 Iteration 3 RMS(Cart)= 0.00641937 RMS(Int)= 0.03401041 Iteration 4 RMS(Cart)= 0.00111522 RMS(Int)= 0.03400549 Iteration 5 RMS(Cart)= 0.00015007 RMS(Int)= 0.03400537 Iteration 6 RMS(Cart)= 0.00002525 RMS(Int)= 0.03400537 Iteration 7 RMS(Cart)= 0.00000380 RMS(Int)= 0.03400537 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.03400537 ClnCor: largest displacement from symmetrization is 6.73D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18722 -0.00921 -0.09154 0.00000 -0.09154 4.09568 R2 4.20032 -0.00675 -0.06534 0.00000 -0.06534 4.13497 R3 4.41073 0.00301 0.01820 0.00000 0.03432 4.44504 R4 4.41073 0.00301 0.01820 0.00000 0.03432 4.44504 R5 4.69896 0.00708 0.14651 0.00000 0.13169 4.83065 R6 4.69896 0.00708 0.14651 0.00000 0.13169 4.83065 R7 4.56177 -0.00769 0.09066 0.00000 0.09066 4.65243 R8 4.56177 -0.00769 0.09066 0.00000 0.09066 4.65243 A1 1.91563 0.01154 0.11207 0.00000 0.11246 2.02809 A2 2.05472 0.00022 -0.00875 0.00000 -0.02440 2.03031 A3 2.05472 0.00022 -0.00875 0.00000 -0.02440 2.03031 A4 1.94684 -0.00607 -0.03395 0.00000 -0.03014 1.91670 A5 1.94684 -0.00607 -0.03395 0.00000 -0.03014 1.91670 A6 1.51661 -0.00428 -0.06638 0.00000 -0.05014 1.46647 A7 1.40338 -0.00521 -0.10725 0.00000 -0.07644 1.32693 A8 1.47888 0.01239 0.09393 0.00000 0.09680 1.57568 A9 2.57152 0.02651 0.25539 0.00000 0.21171 2.78323 A10 2.57152 0.02651 0.25539 0.00000 0.21171 2.78323 A11 1.47888 0.01239 0.09393 0.00000 0.09680 1.57568 A12 1.61681 0.01086 0.24548 0.00000 0.09859 1.71539 A13 1.58057 0.00706 0.09930 0.00000 0.06582 1.64638 A14 1.58057 0.00706 0.09930 0.00000 0.06582 1.64638 D1 2.54656 -0.00710 -0.07420 0.00000 -0.06147 2.48509 D2 -1.49949 0.00395 0.04707 0.00000 0.05036 -1.44912 D3 0.45463 -0.00494 -0.02239 0.00000 -0.00233 0.45229 D4 -2.54656 0.00710 0.07420 0.00000 0.06147 -2.48509 D5 1.49949 -0.00395 -0.04707 0.00000 -0.05036 1.44912 D6 -0.45463 0.00494 0.02239 0.00000 0.00233 -0.45229 D7 -0.43061 0.00472 0.02796 0.00000 0.00579 -0.42481 D8 -3.06271 -0.02137 -0.25751 0.00000 -0.23387 2.98660 D9 -1.55015 0.01343 0.20858 0.00000 0.26207 -1.28807 D10 0.43061 -0.00472 -0.02796 0.00000 -0.00579 0.42481 D11 1.55015 -0.01343 -0.20858 0.00000 -0.26207 1.28807 D12 3.06271 0.02137 0.25751 0.00000 0.23387 -2.98660 Item Value Threshold Converged? Maximum Force 0.026506 0.000450 NO RMS Force 0.010912 0.000300 NO Maximum Displacement 0.440859 0.001800 NO RMS Displacement 0.176355 0.001200 NO Predicted change in Energy=-1.585370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.431342 -1.929134 -1.027114 2 17 0 -2.219122 -3.755607 -0.890353 3 13 0 -3.268182 -1.835760 -0.930211 4 13 0 -0.425326 0.372297 -0.795285 5 17 0 -2.217320 -0.384207 -2.453890 6 17 0 -2.357732 -0.395632 0.691525 7 35 0 0.769459 1.543123 -2.601639 8 35 0 0.603378 1.529610 1.118782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.697711 0.000000 3 Al 2.167342 2.188133 0.000000 4 Al 5.514574 4.501814 3.602160 0.000000 5 Cl 3.840889 3.716313 2.352215 2.556269 0.000000 6 Cl 3.840889 3.716313 2.352215 2.556269 3.148567 7 Br 7.279123 6.319545 5.523863 2.461962 3.557707 8 Br 7.279123 6.319545 5.523863 2.461962 4.937916 6 7 8 6 Cl 0.000000 7 Br 4.937916 0.000000 8 Br 3.557707 3.724150 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 -0.754294 4.477145 0.000000 2 17 0 2.525733 2.769957 0.000000 3 13 0 0.343569 2.608438 0.000000 4 13 0 0.035739 -0.980545 0.000000 5 17 0 -0.336976 0.998654 1.574284 6 17 0 -0.336976 0.998654 -1.574284 7 35 0 -0.336976 -2.547394 1.862075 8 35 0 -0.336976 -2.547394 -1.862075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5269943 0.1988667 0.1671494 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 1569.7454218990 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= 1.01D-03 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= 0.999429 0.000000 0.000000 0.033798 Ang= 3.87 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) = -7469.07010955 A.U. after 14 cycles NFock= 14 Conv=0.22D-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 -0.002059235 0.003073467 -0.000080762 2 17 0.002543098 0.000910630 0.000116832 3 13 -0.002695242 -0.004156437 -0.000135413 4 13 0.009169626 0.043174791 0.000566151 5 17 0.006475012 -0.003440300 -0.001685038 6 17 0.006300231 -0.003454521 0.002230285 7 35 -0.010527129 -0.018107547 0.014287447 8 35 -0.009206360 -0.018000083 -0.015299503 ------------------------------------------------------------------- Cartesian Forces: Max 0.043174791 RMS 0.011889944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024202937 RMS 0.007416419 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 --- 0.00742 0.01215 0.02924 0.08882 0.10151 Eigenvalues --- 0.10170 0.10642 0.11793 0.12247 0.13112 Eigenvalues --- 0.14107 0.14830 0.16269 0.17059 0.17096 Eigenvalues --- 0.18835 0.19548 0.25601 RFO step: Lambda=-2.01867487D-02 EMin= 7.42080980D-03 Quartic linear search produced a step of 0.21820. Iteration 1 RMS(Cart)= 0.06812620 RMS(Int)= 0.02692452 Iteration 2 RMS(Cart)= 0.02046810 RMS(Int)= 0.01529476 Iteration 3 RMS(Cart)= 0.00093376 RMS(Int)= 0.01527139 Iteration 4 RMS(Cart)= 0.00006738 RMS(Int)= 0.01527134 Iteration 5 RMS(Cart)= 0.00000320 RMS(Int)= 0.01527134 Iteration 6 RMS(Cart)= 0.00000019 RMS(Int)= 0.01527134 ClnCor: largest displacement from symmetrization is 6.07D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09568 0.00193 -0.01997 0.01164 -0.00833 4.08735 R2 4.13497 0.00042 -0.01426 0.00253 -0.01173 4.12324 R3 4.44504 0.00321 0.00749 0.01362 0.02781 4.47285 R4 4.44504 0.00321 0.00749 0.01362 0.02781 4.47285 R5 4.83065 -0.00408 0.02873 -0.02624 -0.00372 4.82693 R6 4.83065 -0.00408 0.02873 -0.02624 -0.00372 4.82693 R7 4.65243 -0.02420 0.01978 -0.24805 -0.22827 4.42417 R8 4.65243 -0.02420 0.01978 -0.24805 -0.22827 4.42417 A1 2.02809 0.00578 0.02454 0.03236 0.05724 2.08533 A2 2.03031 -0.00221 -0.00533 -0.01118 -0.02348 2.00684 A3 2.03031 -0.00221 -0.00533 -0.01118 -0.02348 2.00684 A4 1.91670 -0.00353 -0.00658 -0.01323 -0.01625 1.90045 A5 1.91670 -0.00353 -0.00658 -0.01323 -0.01625 1.90045 A6 1.46647 0.00453 -0.01094 0.00579 0.00164 1.46811 A7 1.32693 0.00638 -0.01668 0.01831 0.01246 1.33939 A8 1.57568 -0.00149 0.02112 -0.01249 0.00741 1.58309 A9 2.78323 0.00957 0.04619 0.07946 0.09584 2.87907 A10 2.78323 0.00957 0.04619 0.07946 0.09584 2.87907 A11 1.57568 -0.00149 0.02112 -0.01249 0.00741 1.58309 A12 1.71539 0.00257 0.02151 0.07309 0.03597 1.75137 A13 1.64638 -0.00466 0.01436 0.00293 0.00342 1.64981 A14 1.64638 -0.00466 0.01436 0.00293 0.00342 1.64981 D1 2.48509 -0.00253 -0.01341 -0.04573 -0.05318 2.43192 D2 -1.44912 0.00020 0.01099 -0.02239 -0.00827 -1.45739 D3 0.45229 -0.00203 -0.00051 -0.03463 -0.02507 0.42723 D4 -2.48509 0.00253 0.01341 0.04573 0.05318 -2.43192 D5 1.44912 -0.00020 -0.01099 0.02239 0.00827 1.45739 D6 -0.45229 0.00203 0.00051 0.03463 0.02507 -0.42723 D7 -0.42481 0.00168 0.00126 0.03018 0.02158 -0.40323 D8 2.98660 -0.00702 -0.05103 -0.07286 -0.10224 2.88435 D9 -1.28807 0.00862 0.05719 0.21769 0.28985 -0.99822 D10 0.42481 -0.00168 -0.00126 -0.03018 -0.02158 0.40323 D11 1.28807 -0.00862 -0.05719 -0.21769 -0.28985 0.99822 D12 -2.98660 0.00702 0.05103 0.07286 0.10224 -2.88435 Item Value Threshold Converged? Maximum Force 0.024203 0.000450 NO RMS Force 0.007416 0.000300 NO Maximum Displacement 0.226194 0.001800 NO RMS Displacement 0.083830 0.001200 NO Predicted change in Energy=-1.366653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.414734 -1.914070 -1.026318 2 17 0 -2.121070 -3.707428 -0.885801 3 13 0 -3.255105 -1.843872 -0.929656 4 13 0 -0.496915 0.491994 -0.798046 5 17 0 -2.233335 -0.361124 -2.465823 6 17 0 -2.374754 -0.372630 0.702151 7 35 0 0.755044 1.432432 -2.538518 8 35 0 0.594681 1.419385 1.053827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.752879 0.000000 3 Al 2.162931 2.181926 0.000000 4 Al 5.479616 4.503412 3.616794 0.000000 5 Cl 3.821664 3.702273 2.366931 2.554299 0.000000 6 Cl 3.821664 3.702273 2.366931 2.554299 3.171150 7 Br 7.179972 6.117325 5.422536 2.341169 3.486049 8 Br 7.179972 6.117325 5.422536 2.341169 4.853434 6 7 8 6 Cl 0.000000 7 Br 4.853434 0.000000 8 Br 3.486049 3.595946 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 -0.633089 4.462726 0.000000 2 17 0 2.602468 2.561339 0.000000 3 13 0 0.420578 2.573796 0.000000 4 13 0 -0.158661 -0.996313 0.000000 5 17 0 -0.354657 0.996670 1.585575 6 17 0 -0.354657 0.996670 -1.585575 7 35 0 -0.354657 -2.482903 1.797973 8 35 0 -0.354657 -2.482903 -1.797973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5435292 0.2058172 0.1744010 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 1597.5178275793 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= 9.88D-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= 0.999913 0.000000 0.000000 0.013197 Ang= 1.51 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) = -7469.08337327 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.003008981 0.001556725 -0.000128667 2 17 0.001642194 -0.000726938 0.000070668 3 13 0.000491586 0.000998792 0.000025572 4 13 -0.002316289 0.017208278 -0.000040897 5 17 0.003873078 -0.003304385 0.001170997 6 17 0.003963080 -0.003297062 -0.000845166 7 35 -0.002225031 -0.006209788 -0.002305954 8 35 -0.002419636 -0.006225622 0.002053448 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208278 RMS 0.004423879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005778117 RMS 0.002488183 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= -1.33D-02 DEPred=-1.37D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 8.4853D-01 1.7175D+00 Trust test= 9.71D-01 RLast= 5.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00672 0.01813 0.08882 0.10059 Eigenvalues --- 0.10221 0.10609 0.12087 0.12171 0.12966 Eigenvalues --- 0.14122 0.14900 0.16239 0.17088 0.17213 Eigenvalues --- 0.21551 0.22466 0.24762 RFO step: Lambda=-2.85965522D-03 EMin= 5.00739406D-03 Quartic linear search produced a step of 0.23205. Iteration 1 RMS(Cart)= 0.06389379 RMS(Int)= 0.01907888 Iteration 2 RMS(Cart)= 0.00799740 RMS(Int)= 0.00446508 Iteration 3 RMS(Cart)= 0.00018492 RMS(Int)= 0.00446291 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00446291 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00446291 ClnCor: largest displacement from symmetrization is 1.26D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08735 0.00296 -0.00193 0.01880 0.01686 4.10421 R2 4.12324 0.00148 -0.00272 0.00986 0.00713 4.13038 R3 4.47285 0.00055 0.00645 -0.00632 0.00190 4.47475 R4 4.47285 0.00055 0.00645 -0.00632 0.00190 4.47475 R5 4.82693 -0.00317 -0.00086 -0.02159 -0.02410 4.80283 R6 4.82693 -0.00317 -0.00086 -0.02159 -0.02410 4.80283 R7 4.42417 -0.00197 -0.05297 0.02644 -0.02653 4.39763 R8 4.42417 -0.00197 -0.05297 0.02644 -0.02653 4.39763 A1 2.08533 0.00265 0.01328 0.01135 0.02470 2.11002 A2 2.00684 -0.00145 -0.00545 -0.00887 -0.01575 1.99108 A3 2.00684 -0.00145 -0.00545 -0.00887 -0.01575 1.99108 A4 1.90045 -0.00100 -0.00377 -0.00353 -0.00595 1.89450 A5 1.90045 -0.00100 -0.00377 -0.00353 -0.00595 1.89450 A6 1.46811 0.00174 0.00038 0.01283 0.01357 1.48168 A7 1.33939 0.00276 0.00289 0.01611 0.02064 1.36003 A8 1.58309 -0.00417 0.00172 -0.02598 -0.02358 1.55951 A9 2.87907 -0.00079 0.02224 0.01210 0.02357 2.90263 A10 2.87907 -0.00079 0.02224 0.01210 0.02357 2.90263 A11 1.58309 -0.00417 0.00172 -0.02598 -0.02358 1.55951 A12 1.75137 0.00578 0.00835 0.04886 0.04288 1.79425 A13 1.64981 -0.00214 0.00079 0.01911 0.01401 1.66381 A14 1.64981 -0.00214 0.00079 0.01911 0.01401 1.66381 D1 2.43192 -0.00133 -0.01234 -0.08422 -0.09532 2.33659 D2 -1.45739 0.00011 -0.00192 -0.07991 -0.08061 -1.53800 D3 0.42723 -0.00038 -0.00582 -0.07946 -0.08253 0.34470 D4 -2.43192 0.00133 0.01234 0.08422 0.09532 -2.33659 D5 1.45739 -0.00011 0.00192 0.07991 0.08061 1.53800 D6 -0.42723 0.00038 0.00582 0.07946 0.08253 -0.34470 D7 -0.40323 0.00023 0.00501 0.07421 0.07679 -0.32644 D8 2.88435 -0.00053 -0.02373 0.03656 0.01972 2.90407 D9 -0.99822 0.00566 0.06726 0.21678 0.28720 -0.71102 D10 0.40323 -0.00023 -0.00501 -0.07421 -0.07679 0.32644 D11 0.99822 -0.00566 -0.06726 -0.21678 -0.28720 0.71102 D12 -2.88435 0.00053 0.02373 -0.03656 -0.01972 -2.90407 Item Value Threshold Converged? Maximum Force 0.005778 0.000450 NO RMS Force 0.002488 0.000300 NO Maximum Displacement 0.191797 0.001800 NO RMS Displacement 0.065169 0.001200 NO Predicted change in Energy=-3.058623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.404757 -1.812575 -1.025504 2 17 0 -2.154911 -3.759019 -0.887500 3 13 0 -3.235563 -1.859605 -0.928841 4 13 0 -0.522036 0.549642 -0.798958 5 17 0 -2.168046 -0.419203 -2.475696 6 17 0 -2.310585 -0.430801 0.717381 7 35 0 0.705963 1.444724 -2.561448 8 35 0 0.543748 1.431526 1.072381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.790670 0.000000 3 Al 2.171855 2.185701 0.000000 4 Al 5.428845 4.608544 3.631057 0.000000 5 Cl 3.810622 3.698230 2.367934 2.541547 0.000000 6 Cl 3.810622 3.698230 2.367934 2.541547 3.196278 7 Br 7.092955 6.169736 5.396260 2.327128 3.426588 8 Br 7.092955 6.169736 5.396260 2.327128 4.834033 6 7 8 6 Cl 0.000000 7 Br 4.834033 0.000000 8 Br 3.426588 3.637472 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 -0.860956 4.366001 0.000000 2 17 0 2.543504 2.699017 0.000000 3 13 0 0.361561 2.570895 0.000000 4 13 0 -0.178490 -1.019776 0.000000 5 17 0 -0.297916 0.952824 1.598139 6 17 0 -0.297916 0.952824 -1.598139 7 35 0 -0.297916 -2.466656 1.818736 8 35 0 -0.297916 -2.466656 -1.818736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5328063 0.2084038 0.1756063 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 1600.1398649137 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= 9.84D-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= 0.999871 0.000000 0.000000 -0.016077 Ang= -1.84 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) = -7469.08659661 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 -0.000585762 0.000986292 -0.000022566 2 17 0.000123157 0.000017016 0.000005560 3 13 -0.000402023 -0.000296733 -0.000019024 4 13 -0.002054616 0.010287458 -0.000054353 5 17 0.001413749 -0.002690459 0.002661344 6 17 0.001646127 -0.002671552 -0.002544226 7 35 0.000037558 -0.002807234 -0.002429898 8 35 -0.000178191 -0.002824789 0.002403164 ------------------------------------------------------------------- Cartesian Forces: Max 0.010287458 RMS 0.002675902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003620543 RMS 0.001362182 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= -3.22D-03 DEPred=-3.06D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 1.4270D+00 1.4434D+00 Trust test= 1.05D+00 RLast= 4.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00439 0.01451 0.08882 0.09850 Eigenvalues --- 0.10475 0.10588 0.12286 0.12412 0.12916 Eigenvalues --- 0.14212 0.14808 0.16457 0.16928 0.17095 Eigenvalues --- 0.22439 0.23428 0.26810 RFO step: Lambda=-2.12792224D-03 EMin= 3.24478479D-03 Quartic linear search produced a step of 1.32218. Iteration 1 RMS(Cart)= 0.18649133 RMS(Int)= 0.07207861 Iteration 2 RMS(Cart)= 0.02488884 RMS(Int)= 0.02043719 Iteration 3 RMS(Cart)= 0.00880969 RMS(Int)= 0.00813509 Iteration 4 RMS(Cart)= 0.00012645 RMS(Int)= 0.00813394 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00813394 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00813394 ClnCor: largest displacement from symmetrization is 1.46D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10421 0.00061 0.02230 -0.01277 0.00953 4.11374 R2 4.13038 0.00005 0.00943 -0.00986 -0.00043 4.12995 R3 4.47475 -0.00053 0.00251 -0.01247 -0.00778 4.46696 R4 4.47475 -0.00053 0.00251 -0.01247 -0.00778 4.46696 R5 4.80283 -0.00103 -0.03186 0.01351 -0.02039 4.78243 R6 4.80283 -0.00103 -0.03186 0.01351 -0.02039 4.78243 R7 4.39763 0.00078 -0.03508 0.03562 0.00054 4.39817 R8 4.39763 0.00078 -0.03508 0.03562 0.00054 4.39817 A1 2.11002 0.00102 0.03265 -0.00169 0.03091 2.14093 A2 1.99108 -0.00053 -0.02083 -0.00470 -0.02482 1.96626 A3 1.99108 -0.00053 -0.02083 -0.00470 -0.02482 1.96626 A4 1.89450 0.00041 -0.00787 0.00799 0.00259 1.89709 A5 1.89450 0.00041 -0.00787 0.00799 0.00259 1.89709 A6 1.48168 -0.00158 0.01794 -0.00520 0.00405 1.48573 A7 1.36003 -0.00124 0.02729 -0.01365 0.00767 1.36770 A8 1.55951 -0.00123 -0.03117 0.00399 -0.02218 1.53733 A9 2.90263 -0.00237 0.03116 -0.00927 0.00143 2.90406 A10 2.90263 -0.00237 0.03116 -0.00927 0.00143 2.90406 A11 1.55951 -0.00123 -0.03117 0.00399 -0.02218 1.53733 A12 1.79425 0.00362 0.05670 0.00539 0.04597 1.84022 A13 1.66381 0.00143 0.01852 0.04483 0.04267 1.70648 A14 1.66381 0.00143 0.01852 0.04483 0.04267 1.70648 D1 2.33659 -0.00140 -0.12603 -0.11226 -0.23893 2.09766 D2 -1.53800 0.00002 -0.10658 -0.11114 -0.21538 -1.75337 D3 0.34470 -0.00006 -0.10912 -0.10428 -0.21128 0.13342 D4 -2.33659 0.00140 0.12603 0.11226 0.23893 -2.09766 D5 1.53800 -0.00002 0.10658 0.11114 0.21538 1.75337 D6 -0.34470 0.00006 0.10912 0.10428 0.21128 -0.13342 D7 -0.32644 -0.00002 0.10153 0.09940 0.19971 -0.12673 D8 2.90407 0.00019 0.02607 0.10028 0.13238 3.03645 D9 -0.71102 0.00296 0.37973 0.11076 0.49246 -0.21856 D10 0.32644 0.00002 -0.10153 -0.09940 -0.19971 0.12673 D11 0.71102 -0.00296 -0.37973 -0.11076 -0.49246 0.21856 D12 -2.90407 -0.00019 -0.02607 -0.10028 -0.13238 -3.03645 Item Value Threshold Converged? Maximum Force 0.003621 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.481583 0.001800 NO RMS Displacement 0.185792 0.001200 NO Predicted change in Energy=-1.652334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.350916 -1.557732 -1.022175 2 17 0 -2.347607 -3.927391 -0.896713 3 13 0 -3.206086 -1.917828 -0.927737 4 13 0 -0.544361 0.633565 -0.799650 5 17 0 -1.992586 -0.599218 -2.469265 6 17 0 -2.135192 -0.610821 0.725304 7 35 0 0.597865 1.568776 -2.598969 8 35 0 0.432696 1.555337 1.101020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.827648 0.000000 3 Al 2.176897 2.185473 0.000000 4 Al 5.287179 4.905449 3.689280 0.000000 5 Cl 3.780371 3.698066 2.363816 2.530755 0.000000 6 Cl 3.780371 3.698066 2.363816 2.530755 3.197771 7 Br 6.902849 6.463848 5.423972 2.327413 3.380452 8 Br 6.902849 6.463848 5.423972 2.327413 4.824006 6 7 8 6 Cl 0.000000 7 Br 4.824006 0.000000 8 Br 3.380452 3.703699 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 -1.510531 4.022123 0.000000 2 17 0 2.236992 3.243047 0.000000 3 13 0 0.145473 2.609137 0.000000 4 13 0 -0.095741 -1.072249 0.000000 5 17 0 -0.124965 0.889238 1.598886 6 17 0 -0.124965 0.889238 -1.598886 7 35 0 -0.124965 -2.481736 1.851849 8 35 0 -0.124965 -2.481736 -1.851849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5186135 0.2078494 0.1744417 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 1596.3836514810 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= 9.82D-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= 0.998490 0.000000 0.000000 -0.054930 Ang= -6.30 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) = -7469.08904210 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000280321 0.000081350 0.000012809 2 17 -0.001238242 0.000175128 -0.000054639 3 13 0.000652432 -0.001713557 0.000022901 4 13 0.000921049 0.003780215 0.000054846 5 17 -0.000746083 -0.000832819 0.001963573 6 17 -0.000567888 -0.000818320 -0.002028226 7 35 0.000343618 -0.000336454 0.000139551 8 35 0.000354794 -0.000335544 -0.000110815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003780215 RMS 0.001134117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678270 RMS 0.001174889 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.45D-03 DEPred=-1.65D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-01 DXNew= 2.4000D+00 2.8557D+00 Trust test= 1.48D+00 RLast= 9.52D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00235 0.00998 0.08882 0.09633 Eigenvalues --- 0.10784 0.10945 0.12234 0.12589 0.12830 Eigenvalues --- 0.14375 0.14518 0.16480 0.16974 0.17118 Eigenvalues --- 0.23065 0.24905 0.27611 RFO step: Lambda=-4.32353602D-04 EMin= 2.31415747D-03 Quartic linear search produced a step of 0.40028. Iteration 1 RMS(Cart)= 0.13066069 RMS(Int)= 0.01054600 Iteration 2 RMS(Cart)= 0.00840516 RMS(Int)= 0.00376778 Iteration 3 RMS(Cart)= 0.00003908 RMS(Int)= 0.00376764 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00376764 ClnCor: largest displacement from symmetrization is 1.59D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11374 -0.00026 0.00381 -0.00408 -0.00026 4.11348 R2 4.12995 -0.00065 -0.00017 -0.00579 -0.00597 4.12398 R3 4.46696 -0.00031 -0.00312 -0.00030 -0.00269 4.46427 R4 4.46696 -0.00031 -0.00312 -0.00030 -0.00269 4.46427 R5 4.78243 0.00073 -0.00816 0.01361 0.00477 4.78721 R6 4.78243 0.00073 -0.00816 0.01361 0.00477 4.78721 R7 4.39817 -0.00007 0.00022 -0.00269 -0.00248 4.39570 R8 4.39817 -0.00007 0.00022 -0.00269 -0.00248 4.39570 A1 2.14093 -0.00100 0.01237 -0.00718 0.00514 2.14607 A2 1.96626 -0.00005 -0.00994 -0.00344 -0.01227 1.95399 A3 1.96626 -0.00005 -0.00994 -0.00344 -0.01227 1.95399 A4 1.89709 0.00168 0.00104 0.01129 0.01336 1.91045 A5 1.89709 0.00168 0.00104 0.01129 0.01336 1.91045 A6 1.48573 -0.00261 0.00162 -0.00772 -0.01259 1.47314 A7 1.36770 -0.00268 0.00307 -0.01160 -0.01376 1.35394 A8 1.53733 0.00151 -0.00888 0.00998 0.00425 1.54159 A9 2.90406 -0.00115 0.00057 -0.00197 -0.00854 2.89552 A10 2.90406 -0.00115 0.00057 -0.00197 -0.00854 2.89552 A11 1.53733 0.00151 -0.00888 0.00998 0.00425 1.54159 A12 1.84022 -0.00035 0.01840 -0.00856 0.00584 1.84606 A13 1.70648 0.00262 0.01708 0.01598 0.02157 1.72805 A14 1.70648 0.00262 0.01708 0.01598 0.02157 1.72805 D1 2.09766 -0.00091 -0.09564 -0.05713 -0.15377 1.94389 D2 -1.75337 -0.00071 -0.08621 -0.05952 -0.14473 -1.89810 D3 0.13342 0.00023 -0.08457 -0.04989 -0.13455 -0.00114 D4 -2.09766 0.00091 0.09564 0.05713 0.15377 -1.94389 D5 1.75337 0.00071 0.08621 0.05952 0.14473 1.89810 D6 -0.13342 -0.00023 0.08457 0.04989 0.13455 0.00114 D7 -0.12673 -0.00024 0.07994 0.04752 0.12781 0.00108 D8 3.03645 -0.00030 0.05299 0.05142 0.10404 3.14048 D9 -0.21856 0.00046 0.19712 0.03161 0.22862 0.01006 D10 0.12673 0.00024 -0.07994 -0.04752 -0.12781 -0.00108 D11 0.21856 -0.00046 -0.19712 -0.03161 -0.22862 -0.01006 D12 -3.03645 0.00030 -0.05299 -0.05142 -0.10404 -3.14048 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.301941 0.001800 NO RMS Displacement 0.126753 0.001200 NO Predicted change in Energy=-3.251164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.289273 -1.402809 -1.018860 2 17 0 -2.507387 -4.032971 -0.904229 3 13 0 -3.186842 -1.959249 -0.927028 4 13 0 -0.552528 0.670785 -0.799879 5 17 0 -1.877405 -0.718724 -2.452597 6 17 0 -2.018946 -0.730240 0.718099 7 35 0 0.525818 1.665678 -2.604903 8 35 0 0.360376 1.652217 1.101213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.830115 0.000000 3 Al 2.176759 2.182316 0.000000 4 Al 5.175375 5.094868 3.724628 0.000000 5 Cl 3.763565 3.711947 2.362390 2.533280 0.000000 6 Cl 3.763565 3.711947 2.362390 2.533280 3.173874 7 Br 6.763611 6.675869 5.453366 2.326102 3.388813 8 Br 6.763611 6.675869 5.453366 2.326102 4.822716 6 7 8 6 Cl 0.000000 7 Br 4.822716 0.000000 8 Br 3.388813 3.709831 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 -1.886045 3.730063 0.000000 2 17 0 1.942270 3.612642 0.000000 3 13 0 -0.006951 2.631298 0.000000 4 13 0 -0.010040 -1.093329 0.000000 5 17 0 -0.007067 0.881293 1.586937 6 17 0 -0.007067 0.881293 -1.586937 7 35 0 -0.007067 -2.496908 1.854915 8 35 0 -0.007067 -2.496908 -1.854915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5180609 0.2059963 0.1732995 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 1593.8879489474 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= 9.82D-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= 0.999277 0.000000 0.000000 -0.038023 Ang= -4.36 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) = -7469.08946897 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -0.000183424 -0.000054944 -0.000008388 2 17 -0.001245384 -0.000038335 -0.000055733 3 13 0.001930881 -0.001493167 0.000080772 4 13 0.001309514 0.000781088 0.000061294 5 17 -0.000820405 0.000382210 0.000131228 6 17 -0.000805573 0.000383417 -0.000201031 7 35 -0.000098431 0.000019407 0.000121962 8 35 -0.000087179 0.000020323 -0.000130104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930881 RMS 0.000695460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533850 RMS 0.000627657 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 Update second derivatives using D2CorX and points 6 7 DE= -4.27D-04 DEPred=-3.25D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 4.0363D+00 1.6059D+00 Trust test= 1.31D+00 RLast= 5.35D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00230 0.00848 0.08882 0.09520 Eigenvalues --- 0.10675 0.11071 0.12075 0.12292 0.12996 Eigenvalues --- 0.13905 0.14427 0.16719 0.16981 0.17103 Eigenvalues --- 0.23022 0.24999 0.26807 RFO step: Lambda=-8.21183846D-05 EMin= 2.18675103D-03 Quartic linear search produced a step of 0.07285. Iteration 1 RMS(Cart)= 0.00994917 RMS(Int)= 0.00014327 Iteration 2 RMS(Cart)= 0.00005499 RMS(Int)= 0.00012713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012713 ClnCor: largest displacement from symmetrization is 3.25D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11348 0.00016 -0.00002 0.00188 0.00186 4.11534 R2 4.12398 -0.00035 -0.00043 -0.00166 -0.00210 4.12188 R3 4.46427 0.00020 -0.00020 0.00143 0.00125 4.46552 R4 4.46427 0.00020 -0.00020 0.00143 0.00125 4.46552 R5 4.78721 0.00051 0.00035 0.00405 0.00437 4.79158 R6 4.78721 0.00051 0.00035 0.00405 0.00437 4.79158 R7 4.39570 -0.00013 -0.00018 -0.00197 -0.00215 4.39354 R8 4.39570 -0.00013 -0.00018 -0.00197 -0.00215 4.39354 A1 2.14607 -0.00131 0.00037 -0.00726 -0.00688 2.13919 A2 1.95399 -0.00036 -0.00089 -0.00412 -0.00498 1.94901 A3 1.95399 -0.00036 -0.00089 -0.00412 -0.00498 1.94901 A4 1.91045 0.00153 0.00097 0.00994 0.01093 1.92138 A5 1.91045 0.00153 0.00097 0.00994 0.01093 1.92138 A6 1.47314 -0.00072 -0.00092 -0.00189 -0.00306 1.47007 A7 1.35394 -0.00074 -0.00100 -0.00252 -0.00373 1.35021 A8 1.54159 0.00041 0.00031 0.00105 0.00147 1.54306 A9 2.89552 -0.00033 -0.00062 -0.00149 -0.00231 2.89321 A10 2.89552 -0.00033 -0.00062 -0.00149 -0.00231 2.89321 A11 1.54159 0.00041 0.00031 0.00105 0.00147 1.54306 A12 1.84606 -0.00008 0.00043 0.00041 0.00074 1.84681 A13 1.72805 0.00073 0.00157 0.00222 0.00339 1.73144 A14 1.72805 0.00073 0.00157 0.00222 0.00339 1.73144 D1 1.94389 -0.00026 -0.01120 0.00293 -0.00830 1.93559 D2 -1.89810 -0.00097 -0.01054 -0.00172 -0.01225 -1.91035 D3 -0.00114 0.00044 -0.00980 0.00834 -0.00149 -0.00263 D4 -1.94389 0.00026 0.01120 -0.00293 0.00830 -1.93559 D5 1.89810 0.00097 0.01054 0.00172 0.01225 1.91035 D6 0.00114 -0.00044 0.00980 -0.00834 0.00149 0.00263 D7 0.00108 -0.00041 0.00931 -0.00792 0.00142 0.00250 D8 3.14048 -0.00047 0.00758 -0.00973 -0.00220 3.13828 D9 0.01006 -0.00020 0.01665 -0.00058 0.01606 0.02611 D10 -0.00108 0.00041 -0.00931 0.00792 -0.00142 -0.00250 D11 -0.01006 0.00020 -0.01665 0.00058 -0.01606 -0.02611 D12 -3.14048 0.00047 -0.00758 0.00973 0.00220 -3.13828 Item Value Threshold Converged? Maximum Force 0.001534 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.036613 0.001800 NO RMS Displacement 0.009924 0.001200 NO Predicted change in Energy=-4.354592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.282123 -1.399857 -1.018530 2 17 0 -2.526762 -4.047337 -0.905146 3 13 0 -3.181478 -1.966823 -0.926816 4 13 0 -0.552617 0.679511 -0.799851 5 17 0 -1.873944 -0.720368 -2.450207 6 17 0 -2.015285 -0.731868 0.716015 7 35 0 0.525714 1.672444 -2.604494 8 35 0 0.360307 1.658986 1.100846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.822829 0.000000 3 Al 2.177744 2.181207 0.000000 4 Al 5.171056 5.123615 3.732307 0.000000 5 Cl 3.758602 3.725870 2.363052 2.535595 0.000000 6 Cl 3.758602 3.725870 2.363052 2.535595 3.169396 7 Br 6.759090 6.702335 5.459134 2.324962 3.392302 8 Br 6.759090 6.702335 5.459134 2.324962 4.823192 6 7 8 6 Cl 0.000000 7 Br 4.823192 0.000000 8 Br 3.392302 3.709054 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 -1.891338 3.719072 0.000000 2 17 0 1.930721 3.642330 0.000000 3 13 0 -0.003304 2.633761 0.000000 4 13 0 -0.012378 -1.098534 0.000000 5 17 0 -0.004477 0.880837 1.584698 6 17 0 -0.004477 0.880837 -1.584698 7 35 0 -0.004477 -2.500717 1.854527 8 35 0 -0.004477 -2.500717 -1.854527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5189095 0.2053774 0.1728525 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 1593.0936543333 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= 9.82D-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= 0.999999 0.000000 0.000000 -0.001126 Ang= -0.13 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) = -7469.08953630 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000117350 -0.000086225 -0.000005552 2 17 -0.000848636 -0.000017646 -0.000037947 3 13 0.001440012 -0.000752757 0.000061548 4 13 0.001073047 0.000055030 0.000048101 5 17 -0.000616714 0.000282228 -0.000059416 6 17 -0.000619646 0.000281989 0.000006274 7 35 -0.000151700 0.000118988 -0.000088397 8 35 -0.000159012 0.000118393 0.000075389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440012 RMS 0.000481362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961281 RMS 0.000385075 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 6 7 8 DE= -6.73D-05 DEPred=-4.35D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 4.0363D+00 1.1337D-01 Trust test= 1.55D+00 RLast= 3.78D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00226 0.00230 0.01027 0.05304 0.08882 Eigenvalues --- 0.09638 0.11012 0.11074 0.12083 0.12221 Eigenvalues --- 0.13157 0.14432 0.15990 0.16879 0.17039 Eigenvalues --- 0.23365 0.24994 0.27133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.17826584D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.25692 -1.25692 Iteration 1 RMS(Cart)= 0.02077764 RMS(Int)= 0.00022573 Iteration 2 RMS(Cart)= 0.00021515 RMS(Int)= 0.00003899 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003899 ClnCor: largest displacement from symmetrization is 5.30D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11534 0.00009 0.00234 -0.00030 0.00204 4.11738 R2 4.12188 -0.00024 -0.00263 -0.00133 -0.00397 4.11792 R3 4.46552 0.00008 0.00157 0.00007 0.00166 4.46718 R4 4.46552 0.00008 0.00157 0.00007 0.00166 4.46718 R5 4.79158 0.00033 0.00550 0.00399 0.00948 4.80106 R6 4.79158 0.00033 0.00550 0.00399 0.00948 4.80106 R7 4.39354 0.00005 -0.00271 0.00188 -0.00083 4.39271 R8 4.39354 0.00005 -0.00271 0.00188 -0.00083 4.39271 A1 2.13919 -0.00093 -0.00864 -0.00655 -0.01515 2.12404 A2 1.94901 -0.00023 -0.00626 -0.00033 -0.00662 1.94239 A3 1.94901 -0.00023 -0.00626 -0.00033 -0.00662 1.94239 A4 1.92138 0.00096 0.01374 0.00438 0.01805 1.93942 A5 1.92138 0.00096 0.01374 0.00438 0.01805 1.93942 A6 1.47007 -0.00023 -0.00385 0.00156 -0.00231 1.46776 A7 1.35021 -0.00029 -0.00469 0.00008 -0.00461 1.34560 A8 1.54306 0.00007 0.00185 -0.00025 0.00161 1.54467 A9 2.89321 -0.00021 -0.00291 0.00003 -0.00294 2.89027 A10 2.89321 -0.00021 -0.00291 0.00003 -0.00294 2.89027 A11 1.54306 0.00007 0.00185 -0.00025 0.00161 1.54467 A12 1.84681 0.00014 0.00093 0.00055 0.00143 1.84824 A13 1.73144 0.00026 0.00427 -0.00083 0.00344 1.73489 A14 1.73144 0.00026 0.00427 -0.00083 0.00344 1.73489 D1 1.93559 -0.00010 -0.01043 -0.00248 -0.01285 1.92273 D2 -1.91035 -0.00071 -0.01540 -0.00802 -0.02352 -1.93387 D3 -0.00263 0.00025 -0.00187 -0.00272 -0.00458 -0.00721 D4 -1.93559 0.00010 0.01043 0.00248 0.01285 -1.92273 D5 1.91035 0.00071 0.01540 0.00802 0.02352 1.93387 D6 0.00263 -0.00025 0.00187 0.00272 0.00458 0.00721 D7 0.00250 -0.00024 0.00178 0.00258 0.00435 0.00685 D8 3.13828 -0.00023 -0.00277 0.01120 0.00842 -3.13648 D9 0.02611 -0.00027 0.02018 -0.03246 -0.01228 0.01383 D10 -0.00250 0.00024 -0.00178 -0.00258 -0.00435 -0.00685 D11 -0.02611 0.00027 -0.02018 0.03246 0.01228 -0.01383 D12 -3.13828 0.00023 0.00277 -0.01120 -0.00842 3.13648 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.078286 0.001800 NO RMS Displacement 0.020712 0.001200 NO Predicted change in Energy=-4.960189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.267334 -1.390685 -1.017837 2 17 0 -2.568189 -4.071673 -0.907084 3 13 0 -3.171073 -1.977712 -0.926391 4 13 0 -0.545216 0.685705 -0.799498 5 17 0 -1.862746 -0.728611 -2.448293 6 17 0 -2.003959 -0.740100 0.715047 7 35 0 0.518898 1.690613 -2.605385 8 35 0 0.353432 1.677150 1.101257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.805962 0.000000 3 Al 2.178824 2.179109 0.000000 4 Al 5.163087 5.170749 3.742328 0.000000 5 Cl 3.751768 3.748205 2.363929 2.540610 0.000000 6 Cl 3.751768 3.748205 2.363929 2.540610 3.166511 7 Br 6.745012 6.754131 5.467314 2.324522 3.398463 8 Br 6.745012 6.754131 5.467314 2.324522 4.826846 6 7 8 6 Cl 0.000000 7 Br 4.826846 0.000000 8 Br 3.398463 3.710357 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 -1.917417 3.685990 0.000000 2 17 0 1.888481 3.708102 0.000000 3 13 0 -0.008464 2.635669 0.000000 4 13 0 0.003039 -1.106641 0.000000 5 17 0 0.005408 0.880315 1.583255 6 17 0 0.005408 0.880315 -1.583255 7 35 0 0.005408 -2.507252 1.855179 8 35 0 0.005408 -2.507252 -1.855179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200396 0.2043800 0.1720142 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 1591.4272835866 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= 9.83D-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= 0.999992 0.000000 0.000000 -0.004026 Ang= -0.46 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) = -7469.08958938 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000136386 0.000021049 -0.000006012 2 17 -0.000081364 -0.000134406 -0.000004120 3 13 0.000623764 0.000270187 0.000028826 4 13 0.000193622 -0.000095302 0.000008297 5 17 -0.000147703 0.000057191 -0.000028268 6 17 -0.000149653 0.000057033 0.000015409 7 35 -0.000146674 -0.000087512 -0.000107122 8 35 -0.000155607 -0.000088239 0.000092989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623764 RMS 0.000169116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427295 RMS 0.000152731 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 6 7 8 9 DE= -5.31D-05 DEPred=-4.96D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 4.0363D+00 1.6996D-01 Trust test= 1.07D+00 RLast= 5.67D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00234 0.00956 0.04516 0.08882 Eigenvalues --- 0.09702 0.10960 0.11076 0.12138 0.12154 Eigenvalues --- 0.13282 0.14435 0.16033 0.16943 0.17045 Eigenvalues --- 0.23625 0.24999 0.27664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.02288487D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08793 -0.10517 0.01724 Iteration 1 RMS(Cart)= 0.00659680 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000757 ClnCor: largest displacement from symmetrization is 2.23D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11738 0.00014 0.00015 0.00114 0.00128 4.11866 R2 4.11792 0.00011 -0.00031 0.00088 0.00057 4.11849 R3 4.46718 -0.00016 0.00012 -0.00147 -0.00134 4.46584 R4 4.46718 -0.00016 0.00012 -0.00147 -0.00134 4.46584 R5 4.80106 -0.00008 0.00076 -0.00108 -0.00032 4.80074 R6 4.80106 -0.00008 0.00076 -0.00108 -0.00032 4.80074 R7 4.39271 -0.00002 -0.00004 -0.00076 -0.00079 4.39192 R8 4.39271 -0.00002 -0.00004 -0.00076 -0.00079 4.39192 A1 2.12404 -0.00013 -0.00121 -0.00145 -0.00266 2.12138 A2 1.94239 -0.00009 -0.00050 -0.00035 -0.00085 1.94154 A3 1.94239 -0.00009 -0.00050 -0.00035 -0.00085 1.94154 A4 1.93942 0.00010 0.00140 0.00093 0.00232 1.94175 A5 1.93942 0.00010 0.00140 0.00093 0.00232 1.94175 A6 1.46776 0.00024 -0.00015 0.00122 0.00106 1.46882 A7 1.34560 0.00018 -0.00034 0.00092 0.00056 1.34616 A8 1.54467 -0.00030 0.00012 -0.00147 -0.00135 1.54332 A9 2.89027 -0.00012 -0.00022 -0.00055 -0.00078 2.88948 A10 2.89027 -0.00012 -0.00022 -0.00055 -0.00078 2.88948 A11 1.54467 -0.00030 0.00012 -0.00147 -0.00135 1.54332 A12 1.84824 0.00043 0.00011 0.00203 0.00214 1.85038 A13 1.73489 -0.00021 0.00024 -0.00101 -0.00079 1.73410 A14 1.73489 -0.00021 0.00024 -0.00101 -0.00079 1.73410 D1 1.92273 0.00004 -0.00099 0.00927 0.00829 1.93102 D2 -1.93387 -0.00014 -0.00186 0.00771 0.00585 -1.92802 D3 -0.00721 0.00005 -0.00038 0.00920 0.00883 0.00162 D4 -1.92273 -0.00004 0.00099 -0.00927 -0.00829 -1.93102 D5 1.93387 0.00014 0.00186 -0.00771 -0.00585 1.92802 D6 0.00721 -0.00005 0.00038 -0.00920 -0.00883 -0.00162 D7 0.00685 -0.00005 0.00036 -0.00873 -0.00838 -0.00153 D8 -3.13648 -0.00005 0.00078 -0.00832 -0.00754 3.13916 D9 0.01383 -0.00006 -0.00136 -0.01042 -0.01178 0.00205 D10 -0.00685 0.00005 -0.00036 0.00873 0.00838 0.00153 D11 -0.01383 0.00006 0.00136 0.01042 0.01178 -0.00205 D12 3.13648 0.00005 -0.00078 0.00832 0.00754 -3.13916 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.015365 0.001800 NO RMS Displacement 0.006599 0.001200 NO Predicted change in Energy=-3.698210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.269181 -1.398816 -1.017949 2 17 0 -2.562139 -4.069009 -0.906804 3 13 0 -3.169500 -1.976031 -0.926315 4 13 0 -0.544437 0.685496 -0.799464 5 17 0 -1.869220 -0.720846 -2.449007 6 17 0 -2.010473 -0.732339 0.715237 7 35 0 0.522166 1.684853 -2.606421 8 35 0 0.356597 1.671381 1.102539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.803994 0.000000 3 Al 2.179504 2.179410 0.000000 4 Al 5.168684 5.166039 3.740424 0.000000 5 Cl 3.750641 3.750830 2.363220 2.540440 0.000000 6 Cl 3.750641 3.750830 2.363220 2.540440 3.167416 7 Br 6.750700 6.746003 5.463811 2.324102 3.395717 8 Br 6.750700 6.746003 5.463811 2.324102 4.826022 6 7 8 6 Cl 0.000000 7 Br 4.826022 0.000000 8 Br 3.395717 3.712678 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 -1.896493 3.701854 0.000000 2 17 0 1.907489 3.692280 0.000000 3 13 0 0.002873 2.632909 0.000000 4 13 0 -0.003001 -1.107510 0.000000 5 17 0 -0.001781 0.878869 1.583708 6 17 0 -0.001781 0.878869 -1.583708 7 35 0 -0.001781 -2.505886 1.856339 8 35 0 -0.001781 -2.505886 -1.856339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197642 0.2045345 0.1720624 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 1591.6121690282 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= 9.83D-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= 0.999998 0.000000 0.000000 0.002179 Ang= 0.25 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) = -7469.08959345 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 -0.000008038 -0.000007133 -0.000000385 2 17 0.000008436 -0.000027259 0.000000278 3 13 0.000148575 0.000225054 0.000007450 4 13 0.000076739 -0.000059278 0.000003210 5 17 -0.000084476 -0.000081895 0.000017901 6 17 -0.000082518 -0.000081736 -0.000025950 7 35 -0.000025521 0.000016435 -0.000087219 8 35 -0.000033196 0.000015811 0.000084715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225054 RMS 0.000073174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129679 RMS 0.000054510 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.07D-06 DEPred=-3.70D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 4.0363D+00 9.1567D-02 Trust test= 1.10D+00 RLast= 3.05D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00250 0.00927 0.04580 0.08882 Eigenvalues --- 0.10025 0.10635 0.11076 0.12164 0.12165 Eigenvalues --- 0.12779 0.14434 0.16213 0.16923 0.17038 Eigenvalues --- 0.22333 0.25000 0.26353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.78894339D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09120 0.00438 -0.27071 0.17513 Iteration 1 RMS(Cart)= 0.00172734 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 ClnCor: largest displacement from symmetrization is 3.55D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11866 0.00001 -0.00001 0.00018 0.00017 4.11883 R2 4.11849 0.00003 0.00004 0.00020 0.00024 4.11872 R3 4.46584 -0.00013 -0.00018 -0.00095 -0.00113 4.46470 R4 4.46584 -0.00013 -0.00018 -0.00095 -0.00113 4.46470 R5 4.80074 0.00002 0.00011 0.00014 0.00025 4.80099 R6 4.80074 0.00002 0.00011 0.00014 0.00025 4.80099 R7 4.39192 0.00006 0.00023 0.00017 0.00040 4.39231 R8 4.39192 0.00006 0.00023 0.00017 0.00040 4.39231 A1 2.12138 -0.00001 -0.00049 -0.00016 -0.00065 2.12073 A2 1.94154 0.00000 0.00016 -0.00017 -0.00001 1.94154 A3 1.94154 0.00000 0.00016 -0.00017 -0.00001 1.94154 A4 1.94175 -0.00003 0.00002 0.00021 0.00024 1.94199 A5 1.94175 -0.00003 0.00002 0.00021 0.00024 1.94199 A6 1.46882 0.00009 0.00041 0.00020 0.00062 1.46944 A7 1.34616 0.00003 0.00026 -0.00021 0.00006 1.34622 A8 1.54332 -0.00008 -0.00023 -0.00018 -0.00040 1.54292 A9 2.88948 -0.00005 0.00005 -0.00038 -0.00034 2.88914 A10 2.88948 -0.00005 0.00005 -0.00038 -0.00034 2.88914 A11 1.54332 -0.00008 -0.00023 -0.00018 -0.00040 1.54292 A12 1.85038 0.00013 0.00020 0.00056 0.00075 1.85113 A13 1.73410 -0.00006 -0.00034 0.00000 -0.00034 1.73376 A14 1.73410 -0.00006 -0.00034 0.00000 -0.00034 1.73376 D1 1.93102 0.00002 0.00098 -0.00186 -0.00088 1.93014 D2 -1.92802 -0.00002 0.00043 -0.00206 -0.00161 -1.92963 D3 0.00162 -0.00002 0.00063 -0.00174 -0.00111 0.00050 D4 -1.93102 -0.00002 -0.00098 0.00186 0.00088 -1.93014 D5 1.92802 0.00002 -0.00043 0.00206 0.00161 1.92963 D6 -0.00162 0.00002 -0.00063 0.00174 0.00111 -0.00050 D7 -0.00153 0.00002 -0.00060 0.00166 0.00106 -0.00048 D8 3.13916 0.00003 0.00050 0.00148 0.00200 3.14116 D9 0.00205 -0.00003 -0.00506 0.00234 -0.00272 -0.00067 D10 0.00153 -0.00002 0.00060 -0.00166 -0.00106 0.00048 D11 -0.00205 0.00003 0.00506 -0.00234 0.00272 0.00067 D12 -3.13916 -0.00003 -0.00050 -0.00148 -0.00200 -3.14116 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003768 0.001800 NO RMS Displacement 0.001728 0.001200 NO Predicted change in Energy=-5.001933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.267937 -1.396886 -1.017886 2 17 0 -2.564133 -4.069639 -0.906895 3 13 0 -3.168600 -1.975692 -0.926274 4 13 0 -0.543755 0.684814 -0.799436 5 17 0 -1.867854 -0.722276 -2.449093 6 17 0 -2.009120 -0.733770 0.715435 7 35 0 0.520421 1.685807 -2.607187 8 35 0 0.354791 1.672331 1.103153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.803483 0.000000 3 Al 2.179592 2.179534 0.000000 4 Al 5.167116 5.167039 3.739545 0.000000 5 Cl 3.750202 3.750736 2.362620 2.540572 0.000000 6 Cl 3.750202 3.750736 2.362620 2.540572 3.167700 7 Br 6.747886 6.747638 5.462685 2.324311 3.395249 8 Br 6.747886 6.747638 5.462685 2.324311 4.826256 6 7 8 6 Cl 0.000000 7 Br 4.826256 0.000000 8 Br 3.395249 3.714060 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 -1.900776 3.697268 0.000000 2 17 0 1.902707 3.696183 0.000000 3 13 0 0.000695 2.631889 0.000000 4 13 0 -0.000301 -1.107655 0.000000 5 17 0 -0.000365 0.878781 1.583850 6 17 0 -0.000365 0.878781 -1.583850 7 35 0 -0.000365 -2.505461 1.857030 8 35 0 -0.000365 -2.505461 -1.857030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5195674 0.2045949 0.1720755 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 1591.6180578375 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= 9.83D-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 -0.000502 Ang= -0.06 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) = -7469.08959406 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000002282 0.000000597 0.000000104 2 17 0.000014872 -0.000000709 0.000000661 3 13 0.000041814 0.000089497 0.000002192 4 13 0.000046956 0.000057396 0.000002305 5 17 -0.000044176 -0.000062953 0.000006337 6 17 -0.000043415 -0.000062892 -0.000010704 7 35 -0.000009009 -0.000010455 -0.000003976 8 35 -0.000009324 -0.000010481 0.000003081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089497 RMS 0.000034045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059173 RMS 0.000020446 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.11D-07 DEPred=-5.00D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.29D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00253 0.01049 0.04443 0.08882 Eigenvalues --- 0.08918 0.10208 0.11076 0.11702 0.12173 Eigenvalues --- 0.12175 0.14434 0.15560 0.16980 0.17061 Eigenvalues --- 0.21631 0.25000 0.26465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.47447958D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47259 -0.50130 -0.01377 0.09725 -0.05477 Iteration 1 RMS(Cart)= 0.00057953 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000179 ClnCor: largest displacement from symmetrization is 1.55D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11883 0.00000 0.00006 -0.00003 0.00003 4.11886 R2 4.11872 0.00000 0.00015 -0.00006 0.00009 4.11882 R3 4.46470 -0.00006 -0.00050 -0.00022 -0.00072 4.46398 R4 4.46470 -0.00006 -0.00050 -0.00022 -0.00072 4.46398 R5 4.80099 0.00003 -0.00004 0.00038 0.00035 4.80133 R6 4.80099 0.00003 -0.00004 0.00038 0.00035 4.80133 R7 4.39231 -0.00001 0.00013 -0.00023 -0.00010 4.39221 R8 4.39231 -0.00001 0.00013 -0.00023 -0.00010 4.39221 A1 2.12073 0.00002 0.00003 0.00001 0.00004 2.12077 A2 1.94154 0.00000 0.00003 0.00000 0.00003 1.94157 A3 1.94154 0.00000 0.00003 0.00000 0.00003 1.94157 A4 1.94199 -0.00002 -0.00012 -0.00006 -0.00019 1.94180 A5 1.94199 -0.00002 -0.00012 -0.00006 -0.00019 1.94180 A6 1.46944 0.00003 0.00019 0.00016 0.00035 1.46979 A7 1.34622 0.00000 0.00000 -0.00007 -0.00006 1.34616 A8 1.54292 -0.00001 -0.00014 0.00003 -0.00011 1.54280 A9 2.88914 -0.00002 -0.00014 -0.00004 -0.00018 2.88896 A10 2.88914 -0.00002 -0.00014 -0.00004 -0.00018 2.88896 A11 1.54292 -0.00001 -0.00014 0.00003 -0.00011 1.54280 A12 1.85113 0.00003 0.00027 0.00001 0.00029 1.85142 A13 1.73376 -0.00002 -0.00010 -0.00005 -0.00014 1.73362 A14 1.73376 -0.00002 -0.00010 -0.00005 -0.00014 1.73362 D1 1.93014 0.00001 -0.00056 0.00012 -0.00045 1.92969 D2 -1.92963 0.00001 -0.00060 0.00007 -0.00054 -1.93017 D3 0.00050 -0.00001 -0.00067 0.00005 -0.00061 -0.00011 D4 -1.93014 -0.00001 0.00056 -0.00012 0.00045 -1.92969 D5 1.92963 -0.00001 0.00060 -0.00007 0.00054 1.93017 D6 -0.00050 0.00001 0.00067 -0.00005 0.00061 0.00011 D7 -0.00048 0.00001 0.00063 -0.00005 0.00058 0.00010 D8 3.14116 0.00001 0.00068 -0.00004 0.00064 -3.14139 D9 -0.00067 0.00000 0.00045 -0.00010 0.00036 -0.00031 D10 0.00048 -0.00001 -0.00063 0.00005 -0.00058 -0.00010 D11 0.00067 0.00000 -0.00045 0.00010 -0.00036 0.00031 D12 -3.14116 -0.00001 -0.00068 0.00004 -0.00064 3.14139 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-7.340167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1796 -DE/DX = 0.0 ! ! R2 R(2,3) 2.1795 -DE/DX = 0.0 ! ! R3 R(3,5) 2.3626 -DE/DX = -0.0001 ! ! R4 R(3,6) 2.3626 -DE/DX = -0.0001 ! ! R5 R(4,5) 2.5406 -DE/DX = 0.0 ! ! R6 R(4,6) 2.5406 -DE/DX = 0.0 ! ! R7 R(4,7) 2.3243 -DE/DX = 0.0 ! ! R8 R(4,8) 2.3243 -DE/DX = 0.0 ! ! A1 A(1,3,2) 121.5087 -DE/DX = 0.0 ! ! A2 A(1,3,5) 111.2418 -DE/DX = 0.0 ! ! A3 A(1,3,6) 111.2418 -DE/DX = 0.0 ! ! A4 A(2,3,5) 111.2679 -DE/DX = 0.0 ! ! A5 A(2,3,6) 111.2679 -DE/DX = 0.0 ! ! A6 A(5,3,6) 84.1926 -DE/DX = 0.0 ! ! A7 A(5,4,6) 77.133 -DE/DX = 0.0 ! ! A8 A(5,4,7) 88.4027 -DE/DX = 0.0 ! ! A9 A(5,4,8) 165.5357 -DE/DX = 0.0 ! ! A10 A(6,4,7) 165.5357 -DE/DX = 0.0 ! ! A11 A(6,4,8) 88.4027 -DE/DX = 0.0 ! ! A12 A(7,4,8) 106.0617 -DE/DX = 0.0 ! ! A13 A(3,5,4) 99.3372 -DE/DX = 0.0 ! ! A14 A(3,6,4) 99.3372 -DE/DX = 0.0 ! ! D1 D(1,3,5,4) 110.5887 -DE/DX = 0.0 ! ! D2 D(2,3,5,4) -110.5598 -DE/DX = 0.0 ! ! D3 D(6,3,5,4) 0.0289 -DE/DX = 0.0 ! ! D4 D(1,3,6,4) -110.5887 -DE/DX = 0.0 ! ! D5 D(2,3,6,4) 110.5598 -DE/DX = 0.0 ! ! D6 D(5,3,6,4) -0.0289 -DE/DX = 0.0 ! ! D7 D(6,4,5,3) -0.0274 -DE/DX = 0.0 ! ! D8 D(7,4,5,3) -180.0247 -DE/DX = 0.0 ! ! D9 D(8,4,5,3) -0.0382 -DE/DX = 0.0 ! ! D10 D(5,4,6,3) 0.0274 -DE/DX = 0.0 ! ! D11 D(7,4,6,3) 0.0382 -DE/DX = 0.0 ! ! D12 D(8,4,6,3) 180.0247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.267937 -1.396886 -1.017886 2 17 0 -2.564133 -4.069639 -0.906895 3 13 0 -3.168600 -1.975692 -0.926274 4 13 0 -0.543755 0.684814 -0.799436 5 17 0 -1.867854 -0.722276 -2.449093 6 17 0 -2.009120 -0.733770 0.715435 7 35 0 0.520421 1.685807 -2.607187 8 35 0 0.354791 1.672331 1.103153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.803483 0.000000 3 Al 2.179592 2.179534 0.000000 4 Al 5.167116 5.167039 3.739545 0.000000 5 Cl 3.750202 3.750736 2.362620 2.540572 0.000000 6 Cl 3.750202 3.750736 2.362620 2.540572 3.167700 7 Br 6.747886 6.747638 5.462685 2.324311 3.395249 8 Br 6.747886 6.747638 5.462685 2.324311 4.826256 6 7 8 6 Cl 0.000000 7 Br 4.826256 0.000000 8 Br 3.395249 3.714060 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 -1.900776 3.697268 0.000000 2 17 0 1.902707 3.696183 0.000000 3 13 0 0.000695 2.631889 0.000000 4 13 0 -0.000301 -1.107655 0.000000 5 17 0 -0.000365 0.878781 1.583850 6 17 0 -0.000365 0.878781 -1.583850 7 35 0 -0.000365 -2.505461 1.857030 8 35 0 -0.000365 -2.505461 -1.857030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5195674 0.2045949 0.1720755 ********************************************************************** 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 -- -482.80559-482.80558-101.59000-101.58999-101.54421 Alpha occ. eigenvalues -- -101.54417 -61.78535 -61.78530 -56.32925 -56.32912 Alpha occ. eigenvalues -- -56.32693 -56.32684 -56.32646 -56.32637 -56.22499 Alpha occ. eigenvalues -- -56.20679 -9.52376 -9.52375 -9.47801 -9.47798 Alpha occ. eigenvalues -- -8.56142 -8.56137 -7.28275 -7.28275 -7.28013 Alpha occ. eigenvalues -- -7.28012 -7.27692 -7.27689 -7.23897 -7.23894 Alpha occ. eigenvalues -- -7.23182 -7.23177 -7.23163 -7.23159 -6.52651 Alpha occ. eigenvalues -- -6.52650 -6.51727 -6.51726 -6.51521 -6.51520 Alpha occ. eigenvalues -- -4.31284 -4.29629 -2.86647 -2.86522 -2.86449 Alpha occ. eigenvalues -- -2.84919 -2.84917 -2.84844 -2.64298 -2.64296 Alpha occ. eigenvalues -- -2.64066 -2.64061 -2.63906 -2.63902 -2.63166 Alpha occ. eigenvalues -- -2.63165 -2.63158 -2.63158 -0.90325 -0.87665 Alpha occ. eigenvalues -- -0.84636 -0.83788 -0.80509 -0.79004 -0.51851 Alpha occ. eigenvalues -- -0.48992 -0.45557 -0.43574 -0.42456 -0.41869 Alpha occ. eigenvalues -- -0.38929 -0.38833 -0.38820 -0.36884 -0.35631 Alpha occ. eigenvalues -- -0.35294 -0.34870 -0.34544 -0.34165 -0.33457 Alpha occ. eigenvalues -- -0.32794 -0.31398 Alpha virt. eigenvalues -- -0.16069 -0.11519 -0.09127 -0.03553 0.00553 Alpha virt. eigenvalues -- 0.02143 0.02560 0.05032 0.06181 0.11233 Alpha virt. eigenvalues -- 0.12428 0.12718 0.13690 0.14803 0.17121 Alpha virt. eigenvalues -- 0.18578 0.37267 0.37994 0.39384 0.40936 Alpha virt. eigenvalues -- 0.42832 0.46237 0.46320 0.47280 0.48819 Alpha virt. eigenvalues -- 0.49791 0.51588 0.51601 0.51805 0.53241 Alpha virt. eigenvalues -- 0.54601 0.57758 0.60883 0.61714 0.63911 Alpha virt. eigenvalues -- 0.64639 0.68799 0.77056 0.77609 0.81041 Alpha virt. eigenvalues -- 6.88088 6.88450 43.01089 43.04721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.034368 -0.023229 0.316341 -0.003263 -0.023298 -0.023298 2 Cl -0.023229 17.034296 0.316308 -0.003260 -0.023270 -0.023270 3 Al 0.316341 0.316308 11.336066 -0.023766 0.125509 0.125509 4 Al -0.003263 -0.003260 -0.023766 11.382635 0.101370 0.101370 5 Cl -0.023298 -0.023270 0.125509 0.101370 17.288426 -0.074656 6 Cl -0.023298 -0.023270 0.125509 0.101370 -0.074656 17.288426 7 Br -0.000001 -0.000001 -0.003406 0.315898 -0.052207 0.001000 8 Br -0.000001 -0.000001 -0.003406 0.315898 0.001000 -0.052207 7 8 1 Cl -0.000001 -0.000001 2 Cl -0.000001 -0.000001 3 Al -0.003406 -0.003406 4 Al 0.315898 0.315898 5 Cl -0.052207 0.001000 6 Cl 0.001000 -0.052207 7 Br 34.975132 -0.044905 8 Br -0.044905 34.975132 Mulliken charges: 1 1 Cl -0.277619 2 Cl -0.277573 3 Al 0.810845 4 Al 0.813118 5 Cl -0.342876 6 Cl -0.342876 7 Br -0.191510 8 Br -0.191510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.277619 2 Cl -0.277573 3 Al 0.810845 4 Al 0.813118 5 Cl -0.342876 6 Cl -0.342876 7 Br -0.191510 8 Br -0.191510 Electronic spatial extent (au): = 5584.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -1.5009 Z= 0.0000 Tot= 1.5009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8978 YY= -132.7154 ZZ= -122.4714 XY= 0.0029 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7971 YY= -8.0205 ZZ= 2.2235 XY= 0.0029 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0426 YYY= -175.8534 ZZZ= 0.0000 XYY= 0.0081 XXY= -76.3462 XXZ= 0.0000 XZZ= -0.0024 YZZ= -38.4396 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.5984 YYYY= -4714.1737 ZZZZ= -1313.1064 XXXY= -0.4105 XXXZ= 0.0000 YYYX= -0.2974 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -948.7357 XXZZ= -338.4675 YYZZ= -939.8951 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1096 N-N= 1.591618057838D+03 E-N=-2.099181287188D+04 KE= 7.442214058275D+03 Symmetry A' KE= 4.288021993495D+03 Symmetry A" KE= 3.154192064780D+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 optimisation3||0,1|Cl,-5.2679368446,-1.3968860975,-1.01788 61757|Cl,-2.5641326848,-4.0696391304,-0.9068954666|Al,-3.168600382,-1. 9756923758,-0.9262735607|Al,-0.5437549946,0.6848138512,-0.7994364696|C l,-1.8678544744,-0.7222758857,-2.4490932084|Cl,-2.0091198089,-0.733769 8806,0.7154346381|Br,0.520421113,1.6858070627,-2.6071872656|Br,0.35479 05604,1.672330602,1.103153263||Version=EM64W-G09RevD.01|State=1-A'|HF= -7469.0895941|RMSD=4.413e-009|RMSF=3.404e-005|Dipole=0.4148973,0.41971 98,0.0200456|Quadrupole=-0.7615547,-0.8850516,1.6466063,-5.1306356,-0. 1264267,-0.2382519|PG=CS [SG(Al2Cl2),X(Br2Cl2)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 18:07:06 2019.