Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 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 optimisation5 ------------------- 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 -2.12677 -0.42527 0.75714 Br -1.95187 -0.37984 -2.53999 Br 0.29251 1.62882 0.86687 Cl 0.39237 1.5379 -2.27808 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) 2.39 estimate D2E/DX2 ! ! R5 R(4,6) 2.451 estimate D2E/DX2 ! ! R6 R(4,7) 2.39 estimate D2E/DX2 ! ! R7 R(4,8) 2.24 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(6,4,7) 139.8815 estimate D2E/DX2 ! ! A8 A(6,4,8) 80.6541 estimate D2E/DX2 ! ! A9 A(7,4,8) 85.6037 estimate D2E/DX2 ! ! A10 A(3,6,4) 86.2957 estimate D2E/DX2 ! ! D1 D(1,3,6,4) 148.0329 estimate D2E/DX2 ! ! D2 D(2,3,6,4) -87.2627 estimate D2E/DX2 ! ! D3 D(5,3,6,4) 26.6895 estimate D2E/DX2 ! ! D4 D(7,4,6,3) -96.4727 estimate D2E/DX2 ! ! D5 D(8,4,6,3) -168.059 estimate D2E/DX2 ! ! D6 D(6,4,7,8) -69.8791 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 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 -2.126766 -0.425266 0.757137 6 35 0 -1.951870 -0.379844 -2.539987 7 35 0 0.292506 1.628822 0.866872 8 17 0 0.392374 1.537897 -2.278076 --------------------------------------------------------------------- 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 Br 3.968969 3.851019 2.390000 2.450992 3.302072 7 Br 6.847241 6.349660 5.088962 2.390000 3.175562 8 Cl 6.739339 6.218092 4.962276 2.240000 4.405972 6 7 8 6 Br 0.000000 7 Br 4.547379 0.000000 8 Cl 3.040034 3.147847 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.661548 -0.556508 -1.532550 2 17 0 2.947051 -0.534786 1.986296 3 13 0 2.009489 -0.326748 -0.037388 4 13 0 -1.185996 0.176772 0.668224 5 17 0 0.117524 -1.662498 -0.285575 6 35 0 0.607740 1.601936 -0.202857 7 35 0 -3.011876 -1.149423 -0.118840 8 17 0 -2.406161 1.936836 0.011741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6334558 0.2398848 0.2083346 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1701.7867763168 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.35D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143762. 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) = -7469.01804135 A.U. after 18 cycles NFock= 18 Conv=0.55D-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 -- -482.88052-482.78726-101.60763-101.54292-101.53826 Alpha occ. eigenvalues -- -101.52758 -61.85988 -61.76765 -56.40229 -56.40196 Alpha occ. eigenvalues -- -56.40018 -56.31260 -56.31014 -56.30950 -56.23111 Alpha occ. eigenvalues -- -56.20822 -9.54257 -9.47568 -9.47080 -9.46227 Alpha occ. eigenvalues -- -8.63668 -8.54461 -7.30046 -7.29993 -7.29518 Alpha occ. eigenvalues -- -7.23660 -7.23199 -7.22963 -7.22958 -7.22480 Alpha occ. eigenvalues -- -7.22443 -7.22312 -7.21698 -7.21511 -6.59707 Alpha occ. eigenvalues -- -6.59662 -6.58930 -6.51078 -6.50116 -6.49867 Alpha occ. eigenvalues -- -4.32053 -4.29993 -2.87394 -2.87296 -2.87186 Alpha occ. eigenvalues -- -2.85311 -2.85256 -2.85157 -2.71612 -2.71581 Alpha occ. eigenvalues -- -2.70995 -2.70964 -2.70791 -2.62711 -2.62496 Alpha occ. eigenvalues -- -2.62297 -2.61530 -2.61519 -0.92158 -0.88294 Alpha occ. eigenvalues -- -0.83975 -0.83053 -0.82641 -0.77668 -0.52719 Alpha occ. eigenvalues -- -0.52032 -0.46822 -0.43874 -0.43248 -0.42094 Alpha occ. eigenvalues -- -0.41559 -0.39414 -0.38669 -0.35852 -0.35460 Alpha occ. eigenvalues -- -0.35261 -0.34577 -0.33858 -0.33276 -0.33136 Alpha occ. eigenvalues -- -0.31287 -0.29114 Alpha virt. eigenvalues -- -0.21444 -0.10547 -0.06292 -0.03544 -0.02708 Alpha virt. eigenvalues -- -0.00183 0.00608 0.02353 0.06535 0.11214 Alpha virt. eigenvalues -- 0.11332 0.12859 0.13498 0.14525 0.15774 Alpha virt. eigenvalues -- 0.18713 0.37112 0.38143 0.40636 0.41811 Alpha virt. eigenvalues -- 0.42703 0.44338 0.45333 0.47749 0.49340 Alpha virt. eigenvalues -- 0.49930 0.50602 0.51739 0.52520 0.54231 Alpha virt. eigenvalues -- 0.55574 0.58886 0.59089 0.62459 0.62924 Alpha virt. eigenvalues -- 0.64800 0.66584 0.69612 0.74101 0.79003 Alpha virt. eigenvalues -- 6.81849 6.86603 42.14474 43.69244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.067476 -0.038231 0.304478 -0.003872 -0.014921 -0.015869 2 Cl -0.038231 17.101195 0.290136 -0.002686 -0.021365 -0.023495 3 Al 0.304478 0.290136 11.499939 -0.026653 0.100605 0.127914 4 Al -0.003872 -0.002686 -0.026653 11.448990 0.085574 0.161117 5 Cl -0.014921 -0.021365 0.100605 0.085574 17.272036 -0.079133 6 Br -0.015869 -0.023495 0.127914 0.161117 -0.079133 35.046733 7 Br -0.000003 -0.000005 -0.005529 0.313260 -0.076484 0.000370 8 Cl -0.000004 -0.000008 -0.002377 0.235018 0.002130 -0.099958 7 8 1 Cl -0.000003 -0.000004 2 Cl -0.000005 -0.000008 3 Al -0.005529 -0.002377 4 Al 0.313260 0.235018 5 Cl -0.076484 0.002130 6 Br 0.000370 -0.099958 7 Br 35.073128 -0.104845 8 Cl -0.104845 17.280172 Mulliken charges: 1 1 Cl -0.299056 2 Cl -0.305542 3 Al 0.711485 4 Al 0.789251 5 Cl -0.268441 6 Br -0.117679 7 Br -0.199891 8 Cl -0.310128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.299056 2 Cl -0.305542 3 Al 0.711485 4 Al 0.789251 5 Cl -0.268441 6 Br -0.117679 7 Br -0.199891 8 Cl -0.310128 Electronic spatial extent (au): = 4748.0112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5016 Y= 0.4846 Z= 1.9311 Tot= 2.0532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.5215 YY= -121.7739 ZZ= -115.4336 XY= 6.1187 XZ= -3.5821 YZ= 0.2855 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6118 YY= 5.1358 ZZ= 11.4761 XY= 6.1187 XZ= -3.5821 YZ= 0.2855 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -96.8073 YYY= 8.2479 ZZZ= -10.3637 XYY= -5.1695 XXY= 8.3011 XXZ= -4.8697 XZZ= -52.6980 YZZ= 9.5156 YYZ= -6.6517 XYZ= -0.5652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4156.8575 YYYY= -1163.7479 ZZZZ= -686.9502 XXXY= 186.5744 XXXZ= 43.1688 YYYX= 138.1016 YYYZ= -9.6425 ZZZX= -8.5056 ZZZY= -1.6032 XXYY= -858.7859 XXZZ= -806.3854 YYZZ= -303.9446 XXYZ= -0.0438 YYXZ= 8.3195 ZZXY= 51.1619 N-N= 1.701786776317D+03 E-N=-2.121100831045D+04 KE= 7.442524288002D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.013626500 0.007274680 0.000818274 2 17 0.004878034 0.011839079 0.000742202 3 13 -0.036496788 -0.030539260 0.005372572 4 13 0.009403906 0.057586631 0.014236117 5 17 -0.009175479 -0.017915280 0.003647728 6 35 -0.014145415 -0.016788995 -0.019399945 7 35 0.011236152 -0.010878937 0.015651949 8 17 0.020673091 -0.000577919 -0.021068897 ------------------------------------------------------------------- Cartesian Forces: Max 0.057586631 RMS 0.019303063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143778375 RMS 0.041788925 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00373 0.03444 0.07833 0.08882 Eigenvalues --- 0.08882 0.13644 0.13792 0.17088 0.17088 Eigenvalues --- 0.17088 0.17452 0.23158 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 RFO step: Lambda=-1.29390191D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.34200838 RMS(Int)= 0.01905189 Iteration 2 RMS(Cart)= 0.03581516 RMS(Int)= 0.00143146 Iteration 3 RMS(Cart)= 0.00051338 RMS(Int)= 0.00139817 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00139817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01383 0.00000 -0.02467 -0.02467 4.20832 R2 4.23299 -0.00975 0.00000 -0.01740 -0.01740 4.21559 R3 4.40162 -0.01107 0.00000 -0.02232 -0.02232 4.37931 R4 4.51645 0.03659 0.00000 0.08985 0.08985 4.60629 R5 4.63170 0.04172 0.00000 0.10761 0.10761 4.73931 R6 4.51645 0.00614 0.00000 0.01509 0.01509 4.53153 R7 4.23299 0.01980 0.00000 0.03533 0.03533 4.26831 A1 1.85960 0.01346 0.00000 0.01697 0.01675 1.87635 A2 2.05910 -0.01524 0.00000 -0.01766 -0.01771 2.04139 A3 2.05910 -0.01298 0.00000 -0.01859 -0.01873 2.04036 A4 1.96382 -0.02434 0.00000 -0.03555 -0.03534 1.92847 A5 1.96382 -0.01625 0.00000 -0.02445 -0.02455 1.93927 A6 1.54980 0.05529 0.00000 0.07961 0.07967 1.62947 A7 2.44139 0.07813 0.00000 0.10382 0.10489 2.54628 A8 1.40768 0.01699 0.00000 0.04230 0.03767 1.44535 A9 1.49407 0.03252 0.00000 0.06334 0.05919 1.55325 A10 1.50614 0.14378 0.00000 0.20305 0.20305 1.70919 D1 2.58366 0.00147 0.00000 -0.00751 -0.00763 2.57603 D2 -1.52302 -0.00579 0.00000 -0.02229 -0.02195 -1.54497 D3 0.46582 -0.01048 0.00000 -0.02976 -0.02998 0.43584 D4 -1.68377 -0.01680 0.00000 -0.08203 -0.08152 -1.76528 D5 -2.93318 -0.04831 0.00000 -0.18290 -0.18341 -3.11660 D6 -1.21962 -0.02944 0.00000 -0.09738 -0.09947 -1.31909 Item Value Threshold Converged? Maximum Force 0.143778 0.000450 NO RMS Force 0.041789 0.000300 NO Maximum Displacement 0.718638 0.001800 NO RMS Displacement 0.368603 0.001200 NO Predicted change in Energy=-5.987783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.453151 -1.859165 -1.184115 2 17 0 -2.503920 -3.906916 -1.001588 3 13 0 -3.246872 -1.806652 -0.886018 4 13 0 -0.157448 0.279412 -0.738197 5 17 0 -2.470938 -0.776361 1.039314 6 35 0 -1.969694 -0.341384 -2.356877 7 35 0 0.672793 1.950967 0.767434 8 17 0 0.567618 1.535672 -2.469609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.595074 0.000000 3 Al 2.226945 2.230794 0.000000 4 Al 5.728596 4.806313 3.730691 0.000000 5 Cl 3.874234 3.737211 2.317429 3.102651 0.000000 6 Br 3.976620 3.851652 2.437544 2.507936 3.460429 7 Br 7.473475 6.894617 5.676035 2.397983 4.170766 8 Cl 7.030439 6.419595 5.313118 2.258694 5.185640 6 7 8 6 Br 0.000000 7 Br 4.690301 0.000000 8 Cl 3.158164 3.265268 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.918290 -0.290973 -1.486341 2 17 0 3.124258 -0.305736 2.019918 3 13 0 2.236554 -0.309047 -0.026643 4 13 0 -1.426101 0.125692 0.533731 5 17 0 0.683135 -2.016146 -0.234447 6 35 0 0.556546 1.441888 -0.257777 7 35 0 -3.383639 -1.098439 -0.114243 8 17 0 -2.524956 2.045967 0.079021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6377151 0.2045387 0.1810574 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1620.7540354690 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.37D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999886 0.008926 0.002991 -0.011844 Ang= 1.73 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141289. 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) = -7469.04101113 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.009786943 0.007176500 0.000384524 2 17 0.003965083 0.008755645 -0.000243248 3 13 -0.020147286 -0.022023226 0.010887145 4 13 -0.003499320 0.043996817 -0.000641133 5 17 0.009621136 0.000710740 -0.008667780 6 35 -0.002788112 -0.007582738 -0.001584353 7 35 -0.007782428 -0.022781290 0.009218449 8 17 0.010843984 -0.008252447 -0.009353605 ------------------------------------------------------------------- Cartesian Forces: Max 0.043996817 RMS 0.013496018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048572317 RMS 0.020003781 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.30D-02 DEPred=-5.99D-02 R= 3.84D-01 Trust test= 3.84D-01 RLast= 3.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00368 0.02706 0.08115 0.08821 Eigenvalues --- 0.09392 0.13627 0.14163 0.16797 0.17088 Eigenvalues --- 0.17100 0.17195 0.22378 0.23627 0.25000 Eigenvalues --- 0.25000 0.25000 0.84765 RFO step: Lambda=-1.12915358D-01 EMin= 2.72274536D-03 Quartic linear search produced a step of 0.57719. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.18010521 RMS(Int)= 0.08526178 Iteration 2 RMS(Cart)= 0.15192462 RMS(Int)= 0.02417576 Iteration 3 RMS(Cart)= 0.04881194 RMS(Int)= 0.00993150 Iteration 4 RMS(Cart)= 0.00138389 RMS(Int)= 0.00986251 Iteration 5 RMS(Cart)= 0.00001511 RMS(Int)= 0.00986250 Iteration 6 RMS(Cart)= 0.00000071 RMS(Int)= 0.00986250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20832 -0.00992 -0.01424 -0.04240 -0.05664 4.15168 R2 4.21559 -0.00691 -0.01004 -0.02960 -0.03964 4.17595 R3 4.37931 -0.00366 -0.01288 -0.02314 -0.03603 4.34328 R4 4.60629 0.00297 0.05186 0.06473 0.11658 4.72288 R5 4.73931 0.00239 0.06211 0.07820 0.14031 4.87963 R6 4.53153 -0.01279 0.00871 -0.05694 -0.04824 4.48329 R7 4.26831 0.00606 0.02039 0.03118 0.05157 4.31988 A1 1.87635 0.02134 0.00967 0.07092 0.08002 1.95636 A2 2.04139 0.01840 -0.01022 0.04991 0.03870 2.08008 A3 2.04036 -0.00373 -0.01081 -0.00779 -0.01922 2.02115 A4 1.92847 0.00136 -0.02040 -0.01267 -0.03480 1.89367 A5 1.93927 -0.00885 -0.01417 -0.02491 -0.03966 1.89961 A6 1.62947 -0.03553 0.04598 -0.09806 -0.05316 1.57630 A7 2.54628 0.03703 0.06054 0.09810 0.15238 2.69866 A8 1.44535 0.00514 0.02175 0.08680 0.07555 1.52090 A9 1.55325 0.02463 0.03416 0.14224 0.14560 1.69885 A10 1.70919 -0.04857 0.11720 -0.11674 0.00046 1.70965 D1 2.57603 -0.01725 -0.00440 -0.14126 -0.14523 2.43080 D2 -1.54497 0.00151 -0.01267 -0.07129 -0.08516 -1.63013 D3 0.43584 -0.01492 -0.01731 -0.13475 -0.15129 0.28454 D4 -1.76528 0.01141 -0.04705 -0.05826 -0.10316 -1.86845 D5 -3.11660 -0.02487 -0.10586 -0.40892 -0.51693 2.64966 D6 -1.31909 -0.03231 -0.05742 -0.33706 -0.40642 -1.72552 Item Value Threshold Converged? Maximum Force 0.048572 0.000450 NO RMS Force 0.020004 0.000300 NO Maximum Displacement 0.891202 0.001800 NO RMS Displacement 0.349057 0.001200 NO Predicted change in Energy=-3.374777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.503871 -1.911801 -1.013278 2 17 0 -2.413666 -3.853441 -1.219068 3 13 0 -3.311433 -1.862710 -0.880999 4 13 0 -0.384682 0.605491 -0.674927 5 17 0 -2.321111 -0.920350 0.966621 6 35 0 -2.169419 -0.201032 -2.357760 7 35 0 0.599170 2.155349 0.827913 8 17 0 0.943399 1.064068 -2.478156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.655364 0.000000 3 Al 2.196973 2.209816 0.000000 4 Al 5.714660 4.928990 3.834104 0.000000 5 Cl 3.877232 3.659074 2.298365 2.961863 0.000000 6 Br 3.981574 3.833584 2.499238 2.582188 3.404694 7 Br 7.561666 7.026583 5.861569 2.372457 4.243490 8 Cl 7.250445 6.085810 5.405603 2.285985 5.144068 6 7 8 6 Br 0.000000 7 Br 4.833852 0.000000 8 Cl 3.362233 3.498496 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.957743 -0.761139 -1.343237 2 17 0 3.063730 0.211227 2.065125 3 13 0 2.319353 -0.357558 0.063707 4 13 0 -1.482942 0.125038 0.163736 5 17 0 0.653700 -1.920036 0.322053 6 35 0 0.636665 1.333184 -0.682043 7 35 0 -3.491436 -1.111543 -0.091942 8 17 0 -2.437312 2.191436 0.375633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6173601 0.1977625 0.1769246 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1600.0960703984 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.996320 0.085203 0.003337 0.008668 Ang= 9.83 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140764. 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) = -7469.07360239 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.004193812 0.005656129 0.000808603 2 17 0.001369571 0.004638173 -0.000176458 3 13 -0.004982730 -0.013793463 -0.000538541 4 13 0.005559549 0.018947888 -0.013277771 5 17 0.011136929 0.007757685 -0.000850682 6 35 -0.000298589 0.001710696 0.004794268 7 35 -0.013735537 -0.015268268 0.000883697 8 17 -0.003243004 -0.009648840 0.008356883 ------------------------------------------------------------------- Cartesian Forces: Max 0.018947888 RMS 0.008322205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076850487 RMS 0.020326556 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.26D-02 DEPred=-3.37D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-01 DXNew= 5.0454D-01 2.3289D+00 Trust test= 9.66D-01 RLast= 7.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00392 0.03026 0.07638 0.08522 Eigenvalues --- 0.09150 0.13894 0.14195 0.16343 0.17088 Eigenvalues --- 0.17479 0.17759 0.22193 0.24251 0.24998 Eigenvalues --- 0.25000 0.26056 0.79173 RFO step: Lambda=-4.69882279D-02 EMin= 2.12766579D-03 Quartic linear search produced a step of 1.18303. Iteration 1 RMS(Cart)= 0.35430050 RMS(Int)= 0.20356174 Iteration 2 RMS(Cart)= 0.27028709 RMS(Int)= 0.12439702 Iteration 3 RMS(Cart)= 0.20249375 RMS(Int)= 0.05572228 Iteration 4 RMS(Cart)= 0.14358430 RMS(Int)= 0.02055725 Iteration 5 RMS(Cart)= 0.00907219 RMS(Int)= 0.01783061 Iteration 6 RMS(Cart)= 0.00010632 RMS(Int)= 0.01783055 Iteration 7 RMS(Cart)= 0.00000351 RMS(Int)= 0.01783055 Iteration 8 RMS(Cart)= 0.00000011 RMS(Int)= 0.01783055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15168 -0.00436 -0.06701 0.01935 -0.04765 4.10402 R2 4.17595 -0.00359 -0.04690 0.00895 -0.03795 4.13800 R3 4.34328 0.00730 -0.04262 0.08737 0.04475 4.38803 R4 4.72288 -0.00863 0.13792 -0.08463 0.05329 4.77616 R5 4.87963 -0.01239 0.16600 -0.12409 0.04191 4.92153 R6 4.48329 -0.01511 -0.05707 -0.06619 -0.12326 4.36003 R7 4.31988 -0.01041 0.06101 -0.11034 -0.04933 4.27056 A1 1.95636 0.01486 0.09466 -0.00184 0.09096 2.04732 A2 2.08008 0.01371 0.04578 -0.01674 0.02498 2.10506 A3 2.02115 -0.00275 -0.02273 0.00152 -0.02296 1.99819 A4 1.89367 0.00460 -0.04117 0.01936 -0.02629 1.86738 A5 1.89961 -0.00172 -0.04691 0.03383 -0.01428 1.88533 A6 1.57630 -0.03841 -0.06289 -0.03614 -0.10210 1.47421 A7 2.69866 -0.00122 0.18026 -0.13010 0.01222 2.71088 A8 1.52090 -0.00066 0.08937 0.04845 0.08386 1.60476 A9 1.69885 0.00942 0.17225 0.01674 0.13761 1.83646 A10 1.70965 -0.07685 0.00055 -0.17111 -0.17057 1.53909 D1 2.43080 -0.01675 -0.17181 -0.17121 -0.34069 2.09011 D2 -1.63013 -0.00012 -0.10075 -0.14315 -0.24683 -1.87696 D3 0.28454 -0.00945 -0.17898 -0.13138 -0.30977 -0.02523 D4 -1.86845 0.00621 -0.12204 -0.29398 -0.41591 -2.28435 D5 2.64966 -0.01420 -0.61155 -0.38978 -1.00145 1.64821 D6 -1.72552 -0.01818 -0.48081 -0.09153 -0.58825 -2.31377 Item Value Threshold Converged? Maximum Force 0.076850 0.000450 NO RMS Force 0.020327 0.000300 NO Maximum Displacement 2.406376 0.001800 NO RMS Displacement 0.871563 0.001200 NO Predicted change in Energy=-3.729573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.242551 -1.845509 -0.438386 2 17 0 -2.267946 -3.665813 -1.746956 3 13 0 -3.138173 -1.811024 -0.974044 4 13 0 -0.851464 0.917269 -0.690060 5 17 0 -1.569372 -0.869643 0.455840 6 35 0 -2.484534 0.068235 -2.532596 7 35 0 0.109041 2.491390 0.696622 8 17 0 0.883387 -0.209331 -1.600076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.724801 0.000000 3 Al 2.171756 2.189733 0.000000 4 Al 5.194028 4.912036 3.571172 0.000000 5 Cl 3.904382 3.627517 2.322047 2.240878 0.000000 6 Br 3.956613 3.821944 2.527438 2.604364 3.263109 7 Br 6.981151 7.037918 5.643252 2.307231 3.764517 8 Cl 6.446217 4.679716 4.373818 2.259882 3.267848 6 7 8 6 Br 0.000000 7 Br 4.798558 0.000000 8 Cl 3.505642 3.628819 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.356163 -2.084733 0.021547 2 17 0 3.102212 1.451832 1.162756 3 13 0 2.122038 -0.327144 0.344566 4 13 0 -1.384032 0.022776 -0.237066 5 17 0 0.058396 -0.507951 1.393659 6 35 0 0.763872 0.383029 -1.665155 7 35 0 -3.500697 -0.785311 0.198871 8 17 0 -1.446487 2.201831 0.358653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6215869 0.2164192 0.2057069 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1663.5953319888 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.29D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.941457 0.332018 0.000730 0.058505 Ang= 39.40 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33142827. 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) = -7469.09394496 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000296036 0.003891286 0.002892106 2 17 -0.001175802 0.002031533 0.001655467 3 13 0.001211996 -0.009820913 -0.015043888 4 13 0.033682782 -0.006330530 -0.021992809 5 17 -0.013500411 -0.017415692 0.037372181 6 35 -0.008331516 0.012954313 0.000193829 7 35 -0.011746041 0.006264520 -0.002009117 8 17 -0.000437044 0.008425483 -0.003067768 ------------------------------------------------------------------- Cartesian Forces: Max 0.037372181 RMS 0.013533486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.159302865 RMS 0.050056125 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.03D-02 DEPred=-3.73D-02 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 1.38D+00 DXNew= 8.4853D-01 4.1339D+00 Trust test= 5.45D-01 RLast= 1.38D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00563 0.03005 0.07111 0.08700 Eigenvalues --- 0.09202 0.13912 0.14108 0.16235 0.17089 Eigenvalues --- 0.17642 0.18038 0.22520 0.24663 0.24997 Eigenvalues --- 0.25095 0.29142 1.24414 RFO step: Lambda=-4.28637546D-02 EMin= 3.38931589D-03 Quartic linear search produced a step of -0.25321. Iteration 1 RMS(Cart)= 0.27197658 RMS(Int)= 0.02733891 Iteration 2 RMS(Cart)= 0.02808277 RMS(Int)= 0.00224718 Iteration 3 RMS(Cart)= 0.00050830 RMS(Int)= 0.00220994 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00220994 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00220994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10402 0.00036 0.01207 -0.02041 -0.00835 4.09568 R2 4.13800 -0.00277 0.00961 -0.02523 -0.01562 4.12238 R3 4.38803 0.00683 -0.01133 0.06469 0.05336 4.44139 R4 4.77616 0.03583 -0.01349 0.09649 0.08300 4.85916 R5 4.92153 -0.00294 -0.01061 -0.11695 -0.12756 4.79397 R6 4.36003 -0.00182 0.03121 -0.13571 -0.10450 4.25553 R7 4.27056 -0.00330 0.01249 -0.05873 -0.04624 4.22431 A1 2.04732 -0.00949 -0.02303 0.02822 0.00422 2.05154 A2 2.10506 -0.05762 -0.00632 -0.07546 -0.08131 2.02375 A3 1.99819 -0.02033 0.00581 -0.05354 -0.04813 1.95005 A4 1.86738 -0.01442 0.00666 -0.00715 -0.00120 1.86618 A5 1.88533 -0.00323 0.00362 -0.01581 -0.01290 1.87242 A6 1.47421 0.14815 0.02585 0.15456 0.18039 1.65460 A7 2.71088 -0.04319 -0.00309 -0.08982 -0.08763 2.62324 A8 1.60476 0.01620 -0.02123 0.07558 0.06059 1.66536 A9 1.83646 0.01112 -0.03484 0.10138 0.07273 1.90920 A10 1.53909 0.15930 0.04319 0.03981 0.08300 1.62209 D1 2.09011 0.02784 0.08626 -0.10410 -0.01900 2.07111 D2 -1.87696 -0.00592 0.06250 -0.12541 -0.06284 -1.93980 D3 -0.02523 0.02496 0.07844 -0.08480 -0.00527 -0.03050 D4 -2.28435 0.01837 0.10531 0.11034 0.21492 -2.06943 D5 1.64821 0.02709 0.25357 -0.25564 -0.00134 1.64687 D6 -2.31377 0.01208 0.14895 -0.36678 -0.21681 -2.53057 Item Value Threshold Converged? Maximum Force 0.159303 0.000450 NO RMS Force 0.050056 0.000300 NO Maximum Displacement 0.794269 0.001800 NO RMS Displacement 0.266672 0.001200 NO Predicted change in Energy=-3.180436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.231859 -1.731117 -0.445715 2 17 0 -2.401944 -3.692037 -1.851183 3 13 0 -3.126531 -1.843194 -0.948103 4 13 0 -0.747288 0.990915 -0.795002 5 17 0 -1.627049 -1.289953 0.775067 6 35 0 -2.410436 0.089656 -2.485367 7 35 0 -0.033853 2.644342 0.557176 8 17 0 1.017347 -0.093039 -1.636529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.718732 0.000000 3 Al 2.167339 2.181467 0.000000 4 Al 5.257646 5.077740 3.703568 0.000000 5 Cl 3.831395 3.642479 2.350284 2.905418 0.000000 6 Br 3.928844 3.834509 2.571357 2.536861 3.625940 7 Br 6.868020 7.180372 5.654070 2.251931 4.250226 8 Cl 6.569164 4.968945 4.550681 2.235411 3.773755 6 7 8 6 Br 0.000000 7 Br 4.629431 0.000000 8 Cl 3.536043 3.662051 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.273052 -2.090096 -0.271586 2 17 0 3.286726 1.420452 0.955130 3 13 0 2.154198 -0.318806 0.283445 4 13 0 -1.485928 0.144200 -0.218069 5 17 0 0.416267 -0.643322 1.832032 6 35 0 0.607104 0.463829 -1.615465 7 35 0 -3.471873 -0.859163 0.129033 8 17 0 -1.589021 2.260412 0.494731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5839753 0.2121978 0.2016601 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1628.5920947150 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. GSVD: received Info= 1 from GESDD. NBasis= 126 RedAO= T EigKep= 1.31D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999514 -0.023481 -0.020074 -0.004173 Ang= -3.57 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33142251. 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) = -7469.10092332 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.003301153 0.004075417 0.001030679 2 17 -0.000141666 -0.000195624 -0.002539921 3 13 0.010575985 -0.007922457 0.005400807 4 13 0.012258897 -0.037276879 -0.010246851 5 17 -0.004609205 0.015421394 -0.012751526 6 35 -0.002710880 0.009865034 0.010129376 7 35 -0.006794152 0.011509200 0.006621419 8 17 -0.005277827 0.004523915 0.002356017 ------------------------------------------------------------------- Cartesian Forces: Max 0.037276879 RMS 0.010779965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064901442 RMS 0.022409160 Search for a local minimum. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.98D-03 DEPred=-3.18D-02 R= 2.19D-01 Trust test= 2.19D-01 RLast= 4.50D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00553 0.02879 0.07049 0.08776 Eigenvalues --- 0.09678 0.14050 0.14789 0.16294 0.17075 Eigenvalues --- 0.17168 0.17678 0.22480 0.24305 0.24725 Eigenvalues --- 0.25022 0.27630 1.78177 RFO step: Lambda=-3.78710328D-02 EMin= 3.62996080D-03 Quartic linear search produced a step of -0.50312. Iteration 1 RMS(Cart)= 0.26616886 RMS(Int)= 0.10817786 Iteration 2 RMS(Cart)= 0.10266798 RMS(Int)= 0.04741932 Iteration 3 RMS(Cart)= 0.05399167 RMS(Int)= 0.01327664 Iteration 4 RMS(Cart)= 0.00635281 RMS(Int)= 0.01300692 Iteration 5 RMS(Cart)= 0.00009842 RMS(Int)= 0.01300683 Iteration 6 RMS(Cart)= 0.00000373 RMS(Int)= 0.01300683 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.01300683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09568 0.00366 0.00420 0.02680 0.03100 4.12668 R2 4.12238 0.00117 0.00786 0.01585 0.02371 4.14608 R3 4.44139 -0.00866 -0.02685 -0.06852 -0.09536 4.34603 R4 4.85916 -0.01455 -0.04176 -0.05663 -0.09839 4.76078 R5 4.79397 -0.00827 0.06418 0.04647 0.11065 4.90462 R6 4.25553 0.01027 0.05258 0.14904 0.20162 4.45715 R7 4.22431 -0.00725 0.02327 0.01841 0.04167 4.26599 A1 2.05154 0.01213 -0.00212 -0.00595 -0.00785 2.04369 A2 2.02375 0.00940 0.04091 -0.03542 0.00484 2.02859 A3 1.95005 -0.00304 0.02422 -0.00925 0.01499 1.96504 A4 1.86618 0.02583 0.00061 0.05566 0.05694 1.92312 A5 1.87242 0.00483 0.00649 0.01465 0.02134 1.89377 A6 1.65460 -0.06371 -0.09076 -0.01849 -0.10930 1.54530 A7 2.62324 -0.03141 0.04409 -0.09878 -0.07177 2.55147 A8 1.66536 0.01406 -0.03048 -0.01710 -0.08951 1.57585 A9 1.90920 0.01244 -0.03659 -0.03901 -0.11431 1.79488 A10 1.62209 -0.06490 -0.04176 0.02304 -0.01872 1.60336 D1 2.07111 -0.00807 0.00956 0.21716 0.22747 2.29859 D2 -1.93980 0.00934 0.03162 0.21398 0.24607 -1.69372 D3 -0.03050 0.01493 0.00265 0.26958 0.27100 0.24050 D4 -2.06943 0.00734 -0.10813 -0.34785 -0.45034 -2.51977 D5 1.64687 0.00669 0.00067 0.13168 0.12671 1.77358 D6 -2.53057 0.00143 0.10908 0.51015 0.60261 -1.92796 Item Value Threshold Converged? Maximum Force 0.064901 0.000450 NO RMS Force 0.022409 0.000300 NO Maximum Displacement 0.823171 0.001800 NO RMS Displacement 0.366497 0.001200 NO Predicted change in Energy=-3.261835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.340780 -2.014140 -0.682673 2 17 0 -2.142646 -3.622730 -1.746270 3 13 0 -3.178359 -1.861784 -0.946234 4 13 0 -0.703799 0.830309 -0.574705 5 17 0 -1.998495 -0.981911 0.820943 6 35 0 -2.508959 0.147812 -2.310151 7 35 0 0.401750 2.611875 0.505522 8 17 0 0.909676 -0.033857 -1.896088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.734549 0.000000 3 Al 2.183745 2.194013 0.000000 4 Al 5.440969 4.824149 3.675439 0.000000 5 Cl 3.807522 3.685822 2.299820 2.628348 0.000000 6 Br 3.916878 3.830031 2.519294 2.595415 3.367580 7 Br 7.469169 7.100340 5.910872 2.358623 4.333125 8 Cl 6.667991 4.713718 4.577726 2.257463 4.091275 6 7 8 6 Br 0.000000 7 Br 4.740448 0.000000 8 Cl 3.448408 3.609102 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.746666 -1.709143 -0.287142 2 17 0 2.963887 1.633444 1.182968 3 13 0 2.240687 -0.243639 0.307051 4 13 0 -1.414165 -0.009393 -0.002847 5 17 0 0.459723 -1.050230 1.518145 6 35 0 0.639410 0.308892 -1.557745 7 35 0 -3.646756 -0.750657 0.167938 8 17 0 -1.610728 2.228942 0.214768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6388633 0.2024494 0.1923263 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1626.6993217632 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.34D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999824 -0.000139 0.008427 -0.016773 Ang= -2.15 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33142211. 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) = -7469.10073331 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001815846 0.002824069 0.001518492 2 17 -0.000876732 0.002694070 0.001777119 3 13 -0.001982045 -0.008090089 -0.010687831 4 13 0.016427243 -0.010072314 -0.011353614 5 17 0.012907642 0.012563144 0.006217137 6 35 -0.005285416 0.009520397 0.003403403 7 35 -0.017263496 -0.008153505 -0.000612297 8 17 -0.005743042 -0.001285772 0.009737592 ------------------------------------------------------------------- Cartesian Forces: Max 0.017263496 RMS 0.008406768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088053093 RMS 0.022222923 Search for a local minimum. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.90D-04 DEPred=-3.26D-03 R=-5.83D-02 Trust test=-5.83D-02 RLast= 9.41D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48141. Iteration 1 RMS(Cart)= 0.16917074 RMS(Int)= 0.01814485 Iteration 2 RMS(Cart)= 0.01981158 RMS(Int)= 0.00320929 Iteration 3 RMS(Cart)= 0.00056403 RMS(Int)= 0.00319143 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00319143 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00319143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12668 -0.00181 -0.01492 0.00000 -0.01492 4.11175 R2 4.14608 -0.00322 -0.01141 0.00000 -0.01141 4.13467 R3 4.34603 0.01621 0.04591 0.00000 0.04591 4.39194 R4 4.76078 -0.01176 0.04736 0.00000 0.04736 4.80814 R5 4.90462 -0.01120 -0.05327 0.00000 -0.05327 4.85135 R6 4.45715 -0.01453 -0.09706 0.00000 -0.09706 4.36009 R7 4.26599 -0.00931 -0.02006 0.00000 -0.02006 4.24593 A1 2.04369 0.00753 0.00378 0.00000 0.00388 2.04757 A2 2.02859 0.00899 -0.00233 0.00000 -0.00216 2.02642 A3 1.96504 0.00063 -0.00721 0.00000 -0.00712 1.95792 A4 1.92312 0.00382 -0.02741 0.00000 -0.02740 1.89572 A5 1.89377 0.00538 -0.01027 0.00000 -0.01021 1.88355 A6 1.54530 -0.03706 0.05262 0.00000 0.05269 1.59799 A7 2.55147 -0.02018 0.03455 0.00000 0.04088 2.59235 A8 1.57585 0.00864 0.04309 0.00000 0.05291 1.62876 A9 1.79488 0.00895 0.05503 0.00000 0.06430 1.85918 A10 1.60336 -0.08805 0.00901 0.00000 0.00901 1.61238 D1 2.29859 -0.01375 -0.10951 0.00000 -0.10958 2.18900 D2 -1.69372 0.00151 -0.11846 0.00000 -0.11853 -1.81225 D3 0.24050 -0.00681 -0.13046 0.00000 -0.13032 0.11018 D4 -2.51977 0.01012 0.21680 0.00000 0.21597 -2.30380 D5 1.77358 -0.00766 -0.06100 0.00000 -0.06017 1.71341 D6 -1.92796 -0.01588 -0.29010 0.00000 -0.28689 -2.21485 Item Value Threshold Converged? Maximum Force 0.088053 0.000450 NO RMS Force 0.022223 0.000300 NO Maximum Displacement 0.409974 0.001800 NO RMS Displacement 0.181500 0.001200 NO Predicted change in Energy=-5.008335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.299699 -1.874878 -0.566399 2 17 0 -2.271047 -3.662978 -1.799689 3 13 0 -3.157904 -1.852629 -0.949191 4 13 0 -0.724217 0.906934 -0.685656 5 17 0 -1.814077 -1.119102 0.799400 6 35 0 -2.462186 0.116886 -2.402030 7 35 0 0.184802 2.636712 0.541129 8 17 0 0.982716 -0.075370 -1.767220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.727068 0.000000 3 Al 2.175847 2.187973 0.000000 4 Al 5.356093 4.951550 3.688831 0.000000 5 Cl 3.819184 3.665432 2.324114 2.738249 0.000000 6 Br 3.922773 3.832326 2.544358 2.567226 3.492402 7 Br 7.187546 7.155189 5.792143 2.307260 4.262436 8 Cl 6.644467 4.843445 4.579580 2.246847 3.936872 6 7 8 6 Br 0.000000 7 Br 4.692361 0.000000 8 Cl 3.508176 3.649731 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.526605 -1.910112 -0.276423 2 17 0 3.129541 1.540594 1.074875 3 13 0 2.202012 -0.281680 0.296265 4 13 0 -1.447329 0.069907 -0.111372 5 17 0 0.416497 -0.850988 1.670794 6 35 0 0.628423 0.384744 -1.588796 7 35 0 -3.563895 -0.811609 0.146560 8 17 0 -1.606133 2.261290 0.358673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6097756 0.2069523 0.1963182 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1626.5194837825 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.32D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy 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= 0.999950 0.000048 0.004963 -0.008733 Ang= 1.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000054 -0.003510 0.008095 Ang= 1.01 deg. Keep R1 ints in memory in canonical form, NReq=33142147. 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) = -7469.10518233 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000558450 0.003242034 0.001129651 2 17 -0.000345636 0.001420403 -0.000157870 3 13 0.003479966 -0.007379645 -0.002856478 4 13 0.014080170 -0.023560980 -0.007932964 5 17 0.005218603 0.014598403 -0.004921913 6 35 -0.003601222 0.009502886 0.007516609 7 35 -0.011733835 0.000362172 0.000808408 8 17 -0.006539596 0.001814727 0.006414557 ------------------------------------------------------------------- Cartesian Forces: Max 0.023560980 RMS 0.008050133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083615970 RMS 0.023513584 Search for a local minimum. Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00741 0.03528 0.07581 0.08756 Eigenvalues --- 0.09722 0.14207 0.14890 0.16394 0.17027 Eigenvalues --- 0.17320 0.17802 0.21495 0.22991 0.24444 Eigenvalues --- 0.25018 0.28631 1.95094 RFO step: Lambda=-1.76360394D-02 EMin= 4.38319744D-03 Quartic linear search produced a step of -0.00464. Iteration 1 RMS(Cart)= 0.18740357 RMS(Int)= 0.03560944 Iteration 2 RMS(Cart)= 0.05469636 RMS(Int)= 0.00206999 Iteration 3 RMS(Cart)= 0.00253466 RMS(Int)= 0.00094650 Iteration 4 RMS(Cart)= 0.00000392 RMS(Int)= 0.00094650 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11175 0.00072 -0.00007 -0.00799 -0.00807 4.10369 R2 4.13467 -0.00125 -0.00006 -0.01807 -0.01813 4.11654 R3 4.39194 0.00392 0.00023 0.01836 0.01859 4.41053 R4 4.80814 -0.01522 0.00024 0.00399 0.00423 4.81237 R5 4.85135 -0.00989 -0.00027 0.01997 0.01970 4.87106 R6 4.36009 -0.00392 -0.00049 -0.00484 -0.00532 4.35477 R7 4.24593 -0.00885 -0.00010 -0.03872 -0.03882 4.20711 A1 2.04757 0.01058 0.00002 0.05142 0.05090 2.09847 A2 2.02642 0.01107 -0.00001 -0.04071 -0.04236 1.98407 A3 1.95792 -0.00004 -0.00004 -0.02476 -0.02534 1.93258 A4 1.89572 0.01617 -0.00014 0.03064 0.03012 1.92583 A5 1.88355 0.00565 -0.00005 0.01768 0.01726 1.90081 A6 1.59799 -0.05853 0.00026 -0.05638 -0.05686 1.54114 A7 2.59235 -0.02807 0.00014 -0.10083 -0.09917 2.49318 A8 1.62876 0.01086 0.00017 0.08125 0.08317 1.71193 A9 1.85918 0.01076 0.00023 0.08396 0.08634 1.94553 A10 1.61238 -0.08362 0.00005 -0.05338 -0.05334 1.55904 D1 2.18900 -0.01210 -0.00055 0.10142 0.10199 2.29099 D2 -1.81225 0.00656 -0.00059 0.16503 0.16447 -1.64779 D3 0.11018 0.00381 -0.00065 0.18018 0.17837 0.28855 D4 -2.30380 0.00775 0.00109 0.30925 0.30898 -1.99482 D5 1.71341 -0.00127 -0.00031 0.07635 0.07740 1.79080 D6 -2.21485 -0.00660 -0.00146 -0.23183 -0.23384 -2.44868 Item Value Threshold Converged? Maximum Force 0.083616 0.000450 NO RMS Force 0.023514 0.000300 NO Maximum Displacement 0.520367 0.001800 NO RMS Displacement 0.226695 0.001200 NO Predicted change in Energy=-1.109875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.287550 -1.866224 -0.548148 2 17 0 -2.140366 -3.609543 -1.679984 3 13 0 -3.151180 -1.829143 -0.935833 4 13 0 -0.645807 0.754077 -0.777076 5 17 0 -1.905203 -0.843735 0.774094 6 35 0 -2.538408 0.148313 -2.418846 7 35 0 0.044528 2.368772 0.715126 8 17 0 1.062374 -0.046943 -1.958990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.771602 0.000000 3 Al 2.171578 2.178378 0.000000 4 Al 5.335182 4.700015 3.602101 0.000000 5 Cl 3.772808 3.705063 2.333953 2.558361 0.000000 6 Br 3.887885 3.850434 2.546596 2.577654 3.402936 7 Br 6.925468 6.800776 5.528173 2.304444 3.758341 8 Cl 6.754391 4.798699 4.687977 2.226305 4.112315 6 7 8 6 Br 0.000000 7 Br 4.628582 0.000000 8 Cl 3.635275 3.744674 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.509571 -1.833852 -0.318088 2 17 0 2.887240 1.460318 1.409953 3 13 0 2.139880 -0.279736 0.333387 4 13 0 -1.395684 0.253373 -0.103315 5 17 0 0.209940 -1.100314 1.357751 6 35 0 0.685540 0.509451 -1.602390 7 35 0 -3.343977 -0.952192 0.144137 8 17 0 -1.702589 2.405535 0.376732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5730119 0.2226531 0.2060342 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1644.0897525554 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.35D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999130 -0.038630 0.012222 -0.009881 Ang= -4.78 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33142885. 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) = -7469.11519697 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000988885 0.001387320 0.000882525 2 17 0.000499231 0.000175216 0.000139572 3 13 -0.000293334 -0.001619747 -0.004078327 4 13 0.004991009 -0.011302190 -0.001851108 5 17 0.007477314 0.003144881 -0.001810734 6 35 0.001785911 0.005915898 0.004274029 7 35 -0.006111615 0.001924824 -0.003287457 8 17 -0.007359631 0.000373798 0.005731501 ------------------------------------------------------------------- Cartesian Forces: Max 0.011302190 RMS 0.004300928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034365860 RMS 0.011213631 Search for a local minimum. Step number 8 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 DE= -1.00D-02 DEPred=-1.11D-02 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 7.1352D-01 1.5432D+00 Trust test= 9.02D-01 RLast= 5.14D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00886 0.05819 0.07669 0.07889 Eigenvalues --- 0.09145 0.10872 0.14919 0.15098 0.16492 Eigenvalues --- 0.17102 0.17885 0.21178 0.23395 0.24622 Eigenvalues --- 0.25010 0.30567 1.53451 RFO step: Lambda=-1.25028824D-02 EMin= 5.31792570D-03 Quartic linear search produced a step of 0.03036. Iteration 1 RMS(Cart)= 0.25529898 RMS(Int)= 0.02852529 Iteration 2 RMS(Cart)= 0.05155352 RMS(Int)= 0.00516782 Iteration 3 RMS(Cart)= 0.00161108 RMS(Int)= 0.00498528 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00498528 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00498528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10369 0.00111 -0.00024 0.02905 0.02880 4.13249 R2 4.11654 0.00004 -0.00055 0.00544 0.00489 4.12143 R3 4.41053 0.00399 0.00056 -0.03636 -0.03580 4.37473 R4 4.81237 -0.00684 0.00013 -0.04271 -0.04258 4.76978 R5 4.87106 -0.00797 0.00060 -0.03786 -0.03726 4.83380 R6 4.35477 -0.00261 -0.00016 0.12285 0.12269 4.47746 R7 4.20711 -0.00882 -0.00118 -0.04899 -0.05017 4.15694 A1 2.09847 0.00414 0.00155 0.03103 0.03205 2.13053 A2 1.98407 0.00902 -0.00129 -0.04736 -0.05037 1.93369 A3 1.93258 0.00061 -0.00077 -0.02739 -0.02855 1.90404 A4 1.92583 -0.00210 0.00091 0.05321 0.05382 1.97965 A5 1.90081 0.00160 0.00052 0.02845 0.02862 1.92943 A6 1.54114 -0.02018 -0.00173 -0.06335 -0.06573 1.47541 A7 2.49318 -0.02129 -0.00301 -0.24164 -0.25491 2.23828 A8 1.71193 0.00760 0.00252 0.06267 0.05093 1.76286 A9 1.94553 0.01042 0.00262 0.05053 0.03931 1.98484 A10 1.55904 -0.03437 -0.00162 -0.02735 -0.02897 1.53007 D1 2.29099 -0.01058 0.00310 -0.18555 -0.18119 2.10980 D2 -1.64779 -0.00303 0.00499 -0.14186 -0.13678 -1.78457 D3 0.28855 -0.01227 0.00541 -0.10506 -0.10098 0.18757 D4 -1.99482 -0.00540 0.00938 -0.14477 -0.13106 -2.12587 D5 1.79080 -0.00809 0.00235 0.05658 0.05460 1.84540 D6 -2.44868 -0.00047 -0.00710 0.23175 0.21951 -2.22917 Item Value Threshold Converged? Maximum Force 0.034366 0.000450 NO RMS Force 0.011214 0.000300 NO Maximum Displacement 0.638256 0.001800 NO RMS Displacement 0.289944 0.001200 NO Predicted change in Energy=-7.586277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.192864 -1.650422 -0.341568 2 17 0 -2.359336 -3.712692 -1.865258 3 13 0 -3.111506 -1.868784 -0.975955 4 13 0 -0.625765 0.604695 -0.673920 5 17 0 -1.674647 -0.948683 0.588690 6 35 0 -2.464681 0.122703 -2.385382 7 35 0 -0.293223 2.569767 0.607416 8 17 0 1.160411 -0.041011 -1.783679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.821448 0.000000 3 Al 2.186819 2.180967 0.000000 4 Al 5.104352 4.802540 3.519692 0.000000 5 Cl 3.706166 3.759044 2.315009 2.259939 0.000000 6 Br 3.842412 3.871935 2.524061 2.557935 3.258393 7 Br 6.535828 7.060612 5.490949 2.369371 3.779970 8 Cl 6.710737 5.086897 4.716190 2.199756 3.806516 6 7 8 6 Br 0.000000 7 Br 4.433982 0.000000 8 Cl 3.678334 3.827082 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.127147 -2.166701 -0.046289 2 17 0 3.274336 1.537234 0.882509 3 13 0 2.150195 -0.244521 0.318353 4 13 0 -1.313687 0.344903 0.112589 5 17 0 0.204459 -0.530210 1.539730 6 35 0 0.587119 0.263743 -1.597201 7 35 0 -3.292228 -0.957443 0.169028 8 17 0 -1.676282 2.511121 0.234861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5757388 0.2309406 0.2080284 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1660.0142882894 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.37D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.996864 0.075555 -0.014194 0.018768 Ang= 9.08 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143023. 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) = -7469.11736748 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.003453260 -0.000948878 0.000471876 2 17 0.000090767 0.001815030 0.002544031 3 13 -0.011117238 -0.001944747 -0.013039608 4 13 0.016511146 0.027800045 -0.008580725 5 17 0.002576414 -0.015876586 0.028958294 6 35 -0.001917187 0.005189526 -0.003579179 7 35 -0.006912347 -0.013699115 -0.010380872 8 17 -0.002684816 -0.002335275 0.003606183 ------------------------------------------------------------------- Cartesian Forces: Max 0.028958294 RMS 0.011084707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112313443 RMS 0.033285745 Search for a local minimum. Step number 9 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.17D-03 DEPred=-7.59D-03 R= 2.86D-01 Trust test= 2.86D-01 RLast= 4.85D-01 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00603 0.01334 0.04671 0.07265 0.08471 Eigenvalues --- 0.09211 0.10413 0.14509 0.15475 0.16432 Eigenvalues --- 0.17098 0.17961 0.20697 0.22431 0.24168 Eigenvalues --- 0.25004 0.37020 3.01114 RFO step: Lambda=-1.18779864D-02 EMin= 6.03059084D-03 Quartic linear search produced a step of -0.37703. Iteration 1 RMS(Cart)= 0.18680630 RMS(Int)= 0.01146381 Iteration 2 RMS(Cart)= 0.01182001 RMS(Int)= 0.00258414 Iteration 3 RMS(Cart)= 0.00002868 RMS(Int)= 0.00258410 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00258410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13249 -0.00324 -0.01086 0.00597 -0.00489 4.12760 R2 4.12143 -0.00254 -0.00184 -0.01366 -0.01550 4.10593 R3 4.37473 0.01486 0.01350 0.02498 0.03848 4.41321 R4 4.76978 0.02523 0.01606 0.03274 0.04879 4.81858 R5 4.83380 -0.00308 0.01405 -0.12292 -0.10887 4.72493 R6 4.47746 -0.01795 -0.04626 -0.02490 -0.07116 4.40630 R7 4.15694 -0.00331 0.01892 -0.08035 -0.06143 4.09550 A1 2.13053 -0.01133 -0.01208 0.03917 0.02723 2.15776 A2 1.93369 -0.02639 0.01899 -0.07883 -0.05903 1.87466 A3 1.90404 -0.00285 0.01076 -0.04446 -0.03356 1.87048 A4 1.97965 -0.02568 -0.02029 0.03493 0.01452 1.99417 A5 1.92943 -0.00488 -0.01079 0.00996 -0.00076 1.92867 A6 1.47541 0.11231 0.02478 0.03365 0.05862 1.53404 A7 2.23828 -0.01571 0.09611 -0.24760 -0.14559 2.09269 A8 1.76286 0.00654 -0.01920 0.12620 0.11360 1.87647 A9 1.98484 0.00789 -0.01482 0.13591 0.12833 2.11316 A10 1.53007 0.09710 0.01092 -0.03073 -0.01981 1.51027 D1 2.10980 0.01306 0.06832 -0.03475 0.03290 2.14269 D2 -1.78457 -0.00984 0.05157 -0.01166 0.03970 -1.74486 D3 0.18757 0.00360 0.03807 0.03858 0.07752 0.26509 D4 -2.12587 -0.00220 0.04941 -0.05127 -0.00497 -2.13084 D5 1.84540 -0.00757 -0.02059 -0.18347 -0.20095 1.64445 D6 -2.22917 -0.00352 -0.08276 -0.11093 -0.19253 -2.42170 Item Value Threshold Converged? Maximum Force 0.112313 0.000450 NO RMS Force 0.033286 0.000300 NO Maximum Displacement 0.458643 0.001800 NO RMS Displacement 0.184115 0.001200 NO Predicted change in Energy=-9.019107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.107628 -1.636669 -0.265004 2 17 0 -2.298257 -3.606579 -1.989949 3 13 0 -3.054030 -1.836504 -0.981709 4 13 0 -0.612652 0.607317 -0.758961 5 17 0 -1.647262 -1.009784 0.689067 6 35 0 -2.521903 0.257999 -2.335146 7 35 0 -0.466472 2.583507 0.469942 8 17 0 1.146591 -0.283714 -1.657895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.840384 0.000000 3 Al 2.184231 2.172765 0.000000 4 Al 5.048195 4.702501 3.461532 0.000000 5 Cl 3.643813 3.787383 2.335370 2.404624 0.000000 6 Br 3.815918 3.886404 2.549881 2.500324 3.393838 7 Br 6.315882 6.908232 5.323462 2.331716 3.788670 8 Cl 6.548732 4.797777 4.529195 2.167247 3.720352 6 7 8 6 Br 0.000000 7 Br 4.183456 0.000000 8 Cl 3.769611 3.917987 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.999676 -2.179214 0.248160 2 17 0 3.227057 1.645938 0.503231 3 13 0 2.088679 -0.195164 0.315226 4 13 0 -1.300413 0.457971 0.051274 5 17 0 0.234206 -0.325172 1.728726 6 35 0 0.465572 -0.045421 -1.645639 7 35 0 -3.186142 -0.904764 0.205799 8 17 0 -1.462558 2.613741 0.203995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548511 0.2437972 0.2186909 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1671.1343144117 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.35D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.998088 0.060731 -0.008341 0.007950 Ang= 7.09 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143396. 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) = -7469.12709578 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001285943 -0.001634861 -0.000941976 2 17 0.000678876 0.000457545 0.000944010 3 13 -0.009078666 0.001143633 -0.003220404 4 13 0.002383624 0.011994347 0.007394052 5 17 0.005331794 -0.003662939 0.006080470 6 35 0.000106325 0.001822060 -0.001202115 7 35 -0.003170305 -0.008071819 -0.007859916 8 17 0.002462410 -0.002047966 -0.001194121 ------------------------------------------------------------------- Cartesian Forces: Max 0.011994347 RMS 0.004731784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021678682 RMS 0.007820812 Search for a local minimum. Step number 10 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -9.73D-03 DEPred=-9.02D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 1.2000D+00 1.2403D+00 Trust test= 1.08D+00 RLast= 4.13D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.01578 0.03023 0.07167 0.08528 Eigenvalues --- 0.09085 0.10580 0.14648 0.15683 0.16544 Eigenvalues --- 0.17096 0.18432 0.19916 0.22490 0.24151 Eigenvalues --- 0.25060 0.34811 2.78835 RFO step: Lambda=-4.90877344D-03 EMin= 6.43823841D-03 Quartic linear search produced a step of 0.31193. Iteration 1 RMS(Cart)= 0.24262460 RMS(Int)= 0.02134906 Iteration 2 RMS(Cart)= 0.03286616 RMS(Int)= 0.00067735 Iteration 3 RMS(Cart)= 0.00043361 RMS(Int)= 0.00058998 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00058998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12760 -0.00167 -0.00153 0.00210 0.00058 4.12817 R2 4.10593 -0.00057 -0.00483 -0.00226 -0.00709 4.09884 R3 4.41321 0.00627 0.01200 0.01924 0.03124 4.44445 R4 4.81858 0.00493 0.01522 0.00197 0.01719 4.83576 R5 4.72493 0.00049 -0.03396 -0.01072 -0.04468 4.68025 R6 4.40630 -0.01118 -0.02220 -0.08040 -0.10260 4.30370 R7 4.09550 0.00334 -0.01916 0.00875 -0.01042 4.08509 A1 2.15776 -0.00317 0.00849 0.01021 0.01870 2.17645 A2 1.87466 0.00036 -0.01841 -0.01324 -0.03160 1.84306 A3 1.87048 0.00258 -0.01047 -0.00336 -0.01383 1.85665 A4 1.99417 -0.00967 0.00453 0.00769 0.01212 2.00629 A5 1.92867 -0.00239 -0.00024 0.00122 0.00096 1.92963 A6 1.53404 0.02019 0.01829 -0.00908 0.00918 1.54322 A7 2.09269 -0.01084 -0.04541 -0.20161 -0.24812 1.84457 A8 1.87647 0.00422 0.03544 0.04924 0.08366 1.96013 A9 2.11316 0.00424 0.04003 0.04519 0.08356 2.19672 A10 1.51027 0.02168 -0.00618 0.01220 0.00602 1.51629 D1 2.14269 0.00164 0.01026 -0.10862 -0.09842 2.04427 D2 -1.74486 -0.00247 0.01238 -0.09655 -0.08425 -1.82911 D3 0.26509 -0.00520 0.02418 -0.09170 -0.06738 0.19771 D4 -2.13084 -0.00326 -0.00155 -0.12656 -0.12689 -2.25773 D5 1.64445 -0.00234 -0.06268 -0.00937 -0.07327 1.57119 D6 -2.42170 0.00217 -0.06006 0.15010 0.09013 -2.33157 Item Value Threshold Converged? Maximum Force 0.021679 0.000450 NO RMS Force 0.007821 0.000300 NO Maximum Displacement 0.582352 0.001800 NO RMS Displacement 0.264679 0.001200 NO Predicted change in Energy=-3.275667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.008755 -1.552541 -0.116633 2 17 0 -2.453788 -3.560723 -2.192973 3 13 0 -3.035001 -1.839679 -1.007724 4 13 0 -0.578178 0.577680 -0.672804 5 17 0 -1.493466 -1.213369 0.654459 6 35 0 -2.478003 0.331365 -2.242501 7 35 0 -0.738978 2.690563 0.161775 8 17 0 1.224556 -0.357723 -1.413255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.856402 0.000000 3 Al 2.184536 2.169012 0.000000 4 Al 4.947442 4.791159 3.462915 0.000000 5 Cl 3.614813 3.813155 2.351903 2.409821 0.000000 6 Br 3.804356 3.892478 2.558975 2.476683 3.427520 7 Br 6.025980 6.896664 5.211770 2.277422 4.006579 8 Cl 6.477884 4.939371 4.528187 2.161734 3.520684 6 7 8 6 Br 0.000000 7 Br 3.790853 0.000000 8 Cl 3.856350 3.953255 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.801347 -2.195962 0.608613 2 17 0 3.375068 1.543064 -0.141301 3 13 0 2.091736 -0.161383 0.249256 4 13 0 -1.298932 0.538216 0.173684 5 17 0 0.405412 0.211511 1.845723 6 35 0 0.265458 -0.338645 -1.534460 7 35 0 -3.067491 -0.896622 0.183294 8 17 0 -1.419199 2.696416 0.145353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5538907 0.2547132 0.2247952 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1687.1134220021 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.34D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.996844 0.076773 -0.017435 0.010192 Ang= 9.11 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143595. 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) = -7469.12713910 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000521679 -0.002315304 -0.001304822 2 17 0.000891900 -0.000444150 0.000786815 3 13 -0.007876030 0.004982720 -0.001770435 4 13 0.001202880 0.001433240 -0.000491522 5 17 0.002384871 0.000198335 0.005610787 6 35 -0.002704882 -0.005331520 -0.004686162 7 35 0.000855514 0.001752987 0.004868724 8 17 0.004724068 -0.000276308 -0.003013385 ------------------------------------------------------------------- Cartesian Forces: Max 0.007876030 RMS 0.003269659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010668588 RMS 0.005677144 Search for a local minimum. Step number 11 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.33D-05 DEPred=-3.28D-03 R= 1.32D-02 Trust test= 1.32D-02 RLast= 3.77D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.01980 0.06727 0.07392 0.08437 Eigenvalues --- 0.09160 0.11569 0.14360 0.15222 0.16358 Eigenvalues --- 0.17093 0.17968 0.19863 0.20927 0.23474 Eigenvalues --- 0.24983 0.34441 2.64413 RFO step: Lambda=-2.20162058D-03 EMin= 6.55240428D-03 Quartic linear search produced a step of -0.47240. Iteration 1 RMS(Cart)= 0.17190650 RMS(Int)= 0.01365770 Iteration 2 RMS(Cart)= 0.02944921 RMS(Int)= 0.00081425 Iteration 3 RMS(Cart)= 0.00038068 RMS(Int)= 0.00075315 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00075315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12817 -0.00131 -0.00027 -0.01629 -0.01656 4.11162 R2 4.09884 0.00016 0.00335 -0.00627 -0.00292 4.09592 R3 4.44445 0.00558 -0.01476 0.04560 0.03084 4.47529 R4 4.83576 0.00044 -0.00812 0.01291 0.00480 4.84056 R5 4.68025 0.00636 0.02110 0.04986 0.07097 4.75122 R6 4.30370 0.00335 0.04847 -0.06741 -0.01894 4.28476 R7 4.08509 0.00509 0.00492 0.01918 0.02410 4.10919 A1 2.17645 -0.00357 -0.00883 0.00757 -0.00132 2.17513 A2 1.84306 -0.00200 0.01493 0.01902 0.03381 1.87687 A3 1.85665 0.00442 0.00654 0.01437 0.02085 1.87750 A4 2.00629 -0.00240 -0.00573 -0.03254 -0.03841 1.96789 A5 1.92963 -0.00036 -0.00045 -0.01060 -0.01111 1.91851 A6 1.54322 0.00820 -0.00434 0.00293 -0.00150 1.54172 A7 1.84457 0.01045 0.11721 -0.01775 0.09765 1.94222 A8 1.96013 -0.00495 -0.03952 0.02238 -0.01943 1.94070 A9 2.19672 -0.00262 -0.03947 0.03886 -0.00210 2.19462 A10 1.51629 0.00983 -0.00284 0.02505 0.02221 1.53850 D1 2.04427 0.00602 0.04649 -0.08928 -0.04270 2.00157 D2 -1.82911 0.00475 0.03980 -0.07524 -0.03552 -1.86464 D3 0.19771 0.00542 0.03183 -0.11079 -0.07896 0.11875 D4 -2.25773 0.01067 0.05994 0.18899 0.24858 -2.00914 D5 1.57119 0.00875 0.03461 0.12973 0.16468 1.73587 D6 -2.33157 -0.00230 -0.04258 -0.05597 -0.09998 -2.43156 Item Value Threshold Converged? Maximum Force 0.010669 0.000450 NO RMS Force 0.005677 0.000300 NO Maximum Displacement 0.427403 0.001800 NO RMS Displacement 0.195592 0.001200 NO Predicted change in Energy=-3.157110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.045823 -1.434921 -0.143866 2 17 0 -2.547446 -3.649512 -2.053021 3 13 0 -3.084154 -1.835128 -0.995732 4 13 0 -0.537975 0.597988 -0.743247 5 17 0 -1.465052 -1.198351 0.610976 6 35 0 -2.408871 0.212878 -2.378124 7 35 0 -0.820829 2.542591 0.387947 8 17 0 1.348538 -0.159971 -1.514588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.845930 0.000000 3 Al 2.175773 2.167465 0.000000 4 Al 4.981232 4.877986 3.530840 0.000000 5 Cl 3.667107 3.778445 2.368224 2.433151 0.000000 6 Br 3.828925 3.878525 2.561513 2.514237 3.437598 7 Br 5.827006 6.876168 5.118753 2.267397 3.802554 8 Cl 6.662750 5.257900 4.766983 2.174489 3.675942 6 7 8 6 Br 0.000000 7 Br 3.949758 0.000000 8 Cl 3.873350 3.953433 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.741811 -2.280749 0.321216 2 17 0 3.414404 1.505844 0.298593 3 13 0 2.085889 -0.206631 0.278938 4 13 0 -1.362181 0.534472 0.110374 5 17 0 0.294135 0.006566 1.812773 6 35 0 0.386846 0.028551 -1.623505 7 35 0 -2.957177 -1.076156 0.164712 8 17 0 -1.711918 2.674472 0.273105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5333584 0.2550414 0.2240021 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1677.5118920761 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.34D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.997668 -0.065642 0.012042 -0.014324 Ang= -7.83 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143362. 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) = -7469.13016749 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000776181 -0.001379551 -0.000276332 2 17 0.000552562 -0.001278943 -0.000004511 3 13 -0.001980386 0.005792407 -0.000785985 4 13 0.000353809 -0.006238946 -0.001927180 5 17 0.002240326 -0.001093606 0.001203405 6 35 0.000878640 -0.001268174 0.000350518 7 35 -0.001357562 0.004959570 0.002255683 8 17 0.000088792 0.000507243 -0.000815599 ------------------------------------------------------------------- Cartesian Forces: Max 0.006238946 RMS 0.002309433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005548093 RMS 0.002122124 Search for a local minimum. Step number 12 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.03D-03 DEPred=-3.16D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 1.0091D+00 1.0777D+00 Trust test= 9.59D-01 RLast= 3.59D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 0 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.02495 0.06491 0.07689 0.08538 Eigenvalues --- 0.09118 0.11554 0.14376 0.15454 0.16366 Eigenvalues --- 0.17146 0.18136 0.20732 0.21569 0.23089 Eigenvalues --- 0.24896 0.34130 2.64988 RFO step: Lambda=-1.29142998D-03 EMin= 5.07543466D-03 Quartic linear search produced a step of 0.05814. Iteration 1 RMS(Cart)= 0.16992041 RMS(Int)= 0.00732414 Iteration 2 RMS(Cart)= 0.01123967 RMS(Int)= 0.00020428 Iteration 3 RMS(Cart)= 0.00004899 RMS(Int)= 0.00020200 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11162 0.00034 -0.00096 0.00069 -0.00027 4.11135 R2 4.09592 0.00121 -0.00017 0.00943 0.00926 4.10518 R3 4.47529 0.00205 0.00179 0.03730 0.03910 4.51439 R4 4.84056 -0.00157 0.00028 -0.02984 -0.02957 4.81099 R5 4.75122 -0.00112 0.00413 0.00772 0.01185 4.76307 R6 4.28476 0.00555 -0.00110 0.04314 0.04204 4.32680 R7 4.10919 0.00019 0.00140 0.01238 0.01378 4.12297 A1 2.17513 -0.00249 -0.00008 -0.02025 -0.02048 2.15465 A2 1.87687 0.00164 0.00197 0.01518 0.01666 1.89353 A3 1.87750 0.00304 0.00121 0.02568 0.02674 1.90424 A4 1.96789 -0.00358 -0.00223 -0.02765 -0.03006 1.93783 A5 1.91851 0.00000 -0.00065 -0.00062 -0.00139 1.91712 A6 1.54172 0.00367 -0.00009 0.02446 0.02414 1.56586 A7 1.94222 -0.00216 0.00568 -0.01909 -0.01371 1.92851 A8 1.94070 0.00015 -0.00113 -0.00384 -0.00531 1.93539 A9 2.19462 0.00080 -0.00012 -0.00184 -0.00229 2.19233 A10 1.53850 0.00024 0.00129 0.01510 0.01639 1.55489 D1 2.00157 0.00101 -0.00248 -0.10276 -0.10490 1.89668 D2 -1.86464 0.00032 -0.00207 -0.10814 -0.11025 -1.97489 D3 0.11875 -0.00211 -0.00459 -0.12847 -0.13335 -0.01460 D4 -2.00914 0.00073 0.01445 0.10377 0.11832 -1.89082 D5 1.73587 0.00191 0.00957 0.13542 0.14489 1.88076 D6 -2.43156 0.00193 -0.00581 0.03962 0.03368 -2.39788 Item Value Threshold Converged? Maximum Force 0.005548 0.000450 NO RMS Force 0.002122 0.000300 NO Maximum Displacement 0.357161 0.001800 NO RMS Displacement 0.175422 0.001200 NO Predicted change in Energy=-7.170593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.010316 -1.299213 -0.099495 2 17 0 -2.736448 -3.703881 -2.025697 3 13 0 -3.101253 -1.822845 -1.002078 4 13 0 -0.510443 0.595676 -0.739896 5 17 0 -1.365297 -1.351631 0.569967 6 35 0 -2.302587 0.115850 -2.446044 7 35 0 -0.990477 2.517662 0.408144 8 17 0 1.455209 0.023956 -1.494557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.829251 0.000000 3 Al 2.175631 2.172367 0.000000 4 Al 4.924386 5.009449 3.553910 0.000000 5 Cl 3.706358 3.761729 2.388914 2.497702 0.000000 6 Br 3.852336 3.867205 2.545867 2.520507 3.482575 7 Br 5.566448 6.905041 5.028329 2.289641 3.890771 8 Cl 6.745368 5.634614 4.941108 2.181780 3.756295 6 7 8 6 Br 0.000000 7 Br 3.954330 0.000000 8 Cl 3.877474 3.977464 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.589757 -2.348830 0.209172 2 17 0 3.547513 1.356528 0.336409 3 13 0 2.072588 -0.235906 0.247375 4 13 0 -1.392558 0.547215 0.148564 5 17 0 0.355078 0.094441 1.874624 6 35 0 0.392939 0.244436 -1.604514 7 35 0 -2.858365 -1.211345 0.112010 8 17 0 -1.936494 2.650497 0.349819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202751 0.2560402 0.2228466 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1669.3643040367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.34D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999670 -0.025239 -0.000862 -0.004692 Ang= -2.94 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143204. 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) = -7469.13040131 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000530906 -0.000330187 -0.000214351 2 17 0.000151392 -0.000473782 -0.000104151 3 13 0.001103023 0.002294624 0.001213275 4 13 -0.000160720 -0.006001711 0.001760071 5 17 0.001357943 0.005551188 -0.004684399 6 35 0.000871351 -0.000268090 0.001746213 7 35 -0.000687112 -0.001506678 -0.000317731 8 17 -0.002104971 0.000734635 0.000601073 ------------------------------------------------------------------- Cartesian Forces: Max 0.006001711 RMS 0.002183766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034761099 RMS 0.009888501 Search for a local minimum. Step number 13 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -2.34D-04 DEPred=-7.17D-04 R= 3.26D-01 Trust test= 3.26D-01 RLast= 2.92D-01 DXMaxT set to 1.01D+00 ITU= 0 1 -1 1 0 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00710 0.03163 0.04344 0.06950 0.08516 Eigenvalues --- 0.09321 0.11810 0.14302 0.16111 0.16611 Eigenvalues --- 0.17212 0.18019 0.21134 0.21752 0.22761 Eigenvalues --- 0.24908 0.34309 3.83751 RFO step: Lambda=-8.97377987D-04 EMin= 7.09641262D-03 Quartic linear search produced a step of -0.38042. Iteration 1 RMS(Cart)= 0.07285837 RMS(Int)= 0.00164318 Iteration 2 RMS(Cart)= 0.00186472 RMS(Int)= 0.00006146 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00006146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11135 0.00030 0.00010 -0.00344 -0.00334 4.10801 R2 4.10518 0.00048 -0.00352 0.00496 0.00144 4.10661 R3 4.51439 -0.00100 -0.01487 0.03761 0.02273 4.53713 R4 4.81099 -0.00816 0.01125 -0.02786 -0.01661 4.79438 R5 4.76307 -0.00201 -0.00451 0.00206 -0.00245 4.76062 R6 4.32680 -0.00128 -0.01599 0.01459 -0.00140 4.32539 R7 4.12297 -0.00230 -0.00524 -0.00356 -0.00880 4.11417 A1 2.15465 0.00185 0.00779 -0.00883 -0.00105 2.15359 A2 1.89353 0.00618 -0.00634 0.01232 0.00614 1.89966 A3 1.90424 0.00277 -0.01017 0.02198 0.01181 1.91605 A4 1.93783 0.00639 0.01144 -0.02830 -0.01682 1.92101 A5 1.91712 0.00246 0.00053 0.00205 0.00257 1.91969 A6 1.56586 -0.02859 -0.00919 0.00599 -0.00313 1.56273 A7 1.92851 -0.00155 0.00522 -0.02837 -0.02316 1.90535 A8 1.93539 0.00031 0.00202 0.01419 0.01619 1.95158 A9 2.19233 0.00145 0.00087 0.02475 0.02565 2.21799 A10 1.55489 -0.03476 -0.00623 -0.00845 -0.01468 1.54021 D1 1.89668 -0.00234 0.03991 -0.00606 0.03369 1.93037 D2 -1.97489 0.00510 0.04194 0.00380 0.04579 -1.92910 D3 -0.01460 0.00121 0.05073 -0.02394 0.02689 0.01229 D4 -1.89082 0.00268 -0.04501 0.11884 0.07375 -1.81707 D5 1.88076 0.00184 -0.05512 0.09630 0.04125 1.92201 D6 -2.39788 -0.00022 -0.01281 -0.01712 -0.02999 -2.42786 Item Value Threshold Converged? Maximum Force 0.034761 0.000450 NO RMS Force 0.009889 0.000300 NO Maximum Displacement 0.212798 0.001800 NO RMS Displacement 0.073640 0.001200 NO Predicted change in Energy=-6.293334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.025137 -1.279113 -0.115634 2 17 0 -2.703777 -3.689509 -1.972871 3 13 0 -3.106101 -1.787810 -1.001195 4 13 0 -0.490890 0.557437 -0.771563 5 17 0 -1.366678 -1.283954 0.575215 6 35 0 -2.303310 0.121679 -2.466165 7 35 0 -1.043286 2.405054 0.461412 8 17 0 1.477567 0.031789 -1.538856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.827277 0.000000 3 Al 2.173864 2.173127 0.000000 4 Al 4.935844 4.937263 3.520262 0.000000 5 Cl 3.723119 3.750636 2.400944 2.443672 0.000000 6 Br 3.859476 3.863790 2.537077 2.519212 3.478948 7 Br 5.455383 6.769540 4.896380 2.288898 3.704904 8 Cl 6.784480 5.614273 4.960850 2.177123 3.780238 6 7 8 6 Br 0.000000 7 Br 3.920736 0.000000 8 Cl 3.893971 3.998519 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.612576 -2.318796 0.139337 2 17 0 3.465122 1.398365 0.461716 3 13 0 2.037141 -0.225027 0.242748 4 13 0 -1.390994 0.568067 0.137207 5 17 0 0.265866 0.014096 1.845851 6 35 0 0.397052 0.307616 -1.618209 7 35 0 -2.742716 -1.278908 0.112966 8 17 0 -2.008369 2.643729 0.361573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5115557 0.2641105 0.2277470 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1678.8752782210 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999854 -0.012903 0.003999 -0.010435 Ang= -1.96 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143378. 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) = -7469.13072022 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000495512 -0.000147698 -0.000137224 2 17 0.000098833 -0.000356279 -0.000171905 3 13 0.001011643 0.001554562 0.001579561 4 13 -0.000378095 -0.002216198 0.003148004 5 17 0.000336984 -0.000591426 -0.004202461 6 35 0.000773881 -0.000447246 0.000968102 7 35 0.000270481 0.001811013 -0.001414777 8 17 -0.001618215 0.000393272 0.000230700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004202461 RMS 0.001434590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008147505 RMS 0.003111926 Search for a local minimum. Step number 14 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -3.19D-04 DEPred=-6.29D-04 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.6971D+00 3.6787D-01 Trust test= 5.07D-01 RLast= 1.23D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 -1 1 0 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.02728 0.06336 0.07003 0.08372 Eigenvalues --- 0.09312 0.11596 0.14207 0.15893 0.16494 Eigenvalues --- 0.17076 0.17928 0.21317 0.22391 0.24801 Eigenvalues --- 0.28948 0.36053 3.58344 RFO step: Lambda=-3.85257752D-04 EMin= 6.72893407D-03 Quartic linear search produced a step of -0.32910. Iteration 1 RMS(Cart)= 0.03280151 RMS(Int)= 0.00072140 Iteration 2 RMS(Cart)= 0.00068168 RMS(Int)= 0.00020491 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00020491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10801 0.00035 0.00110 0.00217 0.00327 4.11128 R2 4.10661 0.00041 -0.00047 0.00487 0.00440 4.11101 R3 4.53713 -0.00264 -0.00748 0.00353 -0.00395 4.53317 R4 4.79438 -0.00234 0.00547 -0.02514 -0.01967 4.77471 R5 4.76062 0.00008 0.00081 0.00343 0.00423 4.76485 R6 4.32539 0.00064 0.00046 0.00898 0.00945 4.33484 R7 4.11417 -0.00164 0.00290 -0.00525 -0.00235 4.11181 A1 2.15359 0.00039 0.00035 -0.01003 -0.00967 2.14392 A2 1.89966 0.00524 -0.00202 0.00868 0.00665 1.90632 A3 1.91605 0.00117 -0.00389 0.01306 0.00918 1.92523 A4 1.92101 -0.00121 0.00553 -0.01070 -0.00517 1.91584 A5 1.91969 0.00010 -0.00085 0.00378 0.00294 1.92264 A6 1.56273 -0.00815 0.00103 -0.00228 -0.00125 1.56149 A7 1.90535 -0.00201 0.00762 -0.01567 -0.00855 1.89680 A8 1.95158 0.00056 -0.00533 -0.00641 -0.01235 1.93923 A9 2.21799 -0.00069 -0.00844 -0.00808 -0.01702 2.20097 A10 1.54021 -0.00374 0.00483 -0.00301 0.00183 1.54203 D1 1.93037 -0.00308 -0.01109 0.00712 -0.00395 1.92642 D2 -1.92910 -0.00129 -0.01507 0.00897 -0.00610 -1.93520 D3 0.01229 -0.00573 -0.00885 -0.00289 -0.01174 0.00055 D4 -1.81707 -0.00557 -0.02427 -0.02016 -0.04435 -1.86142 D5 1.92201 -0.00266 -0.01358 0.01980 0.00613 1.92814 D6 -2.42786 0.00305 0.00987 0.04779 0.05737 -2.37049 Item Value Threshold Converged? Maximum Force 0.008148 0.000450 NO RMS Force 0.003112 0.000300 NO Maximum Displacement 0.089921 0.001800 NO RMS Displacement 0.032739 0.001200 NO Predicted change in Energy=-3.356182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.030203 -1.298224 -0.112048 2 17 0 -2.713834 -3.688470 -1.988189 3 13 0 -3.107991 -1.788009 -1.005598 4 13 0 -0.493626 0.550904 -0.741195 5 17 0 -1.361048 -1.310192 0.567415 6 35 0 -2.299298 0.122286 -2.448109 7 35 0 -1.023469 2.452638 0.426982 8 17 0 1.467858 0.034641 -1.528912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.820830 0.000000 3 Al 2.175596 2.175453 0.000000 4 Al 4.939193 4.945362 3.517858 0.000000 5 Cl 3.731557 3.743975 2.398852 2.434863 0.000000 6 Br 3.864308 3.860729 2.526668 2.521452 3.467808 7 Br 5.514838 6.812019 4.937672 2.293897 3.780552 8 Cl 6.782981 5.617744 4.953212 2.175878 3.769067 6 7 8 6 Br 0.000000 7 Br 3.914643 0.000000 8 Cl 3.878668 3.984838 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.630109 -2.320938 0.175567 2 17 0 3.485633 1.396161 0.399178 3 13 0 2.045827 -0.226015 0.231542 4 13 0 -1.382827 0.558633 0.168411 5 17 0 0.303211 0.064875 1.854245 6 35 0 0.384767 0.270500 -1.606501 7 35 0 -2.781171 -1.258974 0.114538 8 17 0 -1.992179 2.640641 0.336853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5168216 0.2614939 0.2260438 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1677.3282105319 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999963 0.007998 -0.002280 0.002062 Ang= 0.98 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143370. 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) = -7469.13111289 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000087283 -0.000004932 -0.000155146 2 17 0.000078733 0.000104418 0.000074781 3 13 -0.000018127 0.000204397 0.000833782 4 13 -0.000309920 -0.000393758 0.002232343 5 17 0.000634811 0.001019211 -0.002506522 6 35 0.000255069 -0.000179961 0.000191697 7 35 0.000219881 -0.000769668 -0.000995000 8 17 -0.000947730 0.000020291 0.000324067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506522 RMS 0.000829638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009419670 RMS 0.003011013 Search for a local minimum. Step number 15 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -3.93D-04 DEPred=-3.36D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 1.6971D+00 2.4756D-01 Trust test= 1.17D+00 RLast= 8.25D-02 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 -1 1 0 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00680 0.02928 0.06443 0.06981 0.08377 Eigenvalues --- 0.09367 0.12584 0.14004 0.15661 0.16542 Eigenvalues --- 0.17038 0.18075 0.21020 0.21691 0.24822 Eigenvalues --- 0.25533 0.34714 3.04527 RFO step: Lambda=-1.48080751D-04 EMin= 6.79654931D-03 Quartic linear search produced a step of 0.35068. Iteration 1 RMS(Cart)= 0.03943770 RMS(Int)= 0.00051444 Iteration 2 RMS(Cart)= 0.00053281 RMS(Int)= 0.00013684 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11128 -0.00014 0.00115 -0.00315 -0.00200 4.10928 R2 4.11101 -0.00011 0.00154 -0.00109 0.00046 4.11147 R3 4.53317 -0.00098 -0.00139 0.00275 0.00137 4.53454 R4 4.77471 -0.00225 -0.00690 -0.00686 -0.01376 4.76095 R5 4.76485 0.00012 0.00148 0.01243 0.01391 4.77877 R6 4.33484 -0.00119 0.00331 -0.00925 -0.00594 4.32890 R7 4.11181 -0.00098 -0.00083 -0.00690 -0.00773 4.10409 A1 2.14392 0.00093 -0.00339 0.00123 -0.00220 2.14172 A2 1.90632 0.00332 0.00233 0.00397 0.00630 1.91262 A3 1.92523 0.00074 0.00322 0.00525 0.00844 1.93367 A4 1.91584 0.00086 -0.00181 -0.00933 -0.01114 1.90470 A5 1.92264 0.00063 0.00103 0.00214 0.00314 1.92578 A6 1.56149 -0.00942 -0.00044 -0.00541 -0.00585 1.55564 A7 1.89680 -0.00078 -0.00300 -0.02009 -0.02341 1.87339 A8 1.93923 0.00016 -0.00433 0.00458 -0.00013 1.93911 A9 2.20097 0.00027 -0.00597 0.00885 0.00253 2.20350 A10 1.54203 -0.00923 0.00064 -0.00044 0.00020 1.54223 D1 1.92642 -0.00213 -0.00139 -0.02084 -0.02225 1.90417 D2 -1.93520 0.00055 -0.00214 -0.01182 -0.01394 -1.94914 D3 0.00055 -0.00210 -0.00412 -0.02366 -0.02778 -0.02723 D4 -1.86142 -0.00123 -0.01555 0.02679 0.01136 -1.85006 D5 1.92814 -0.00096 0.00215 0.03030 0.03233 1.96048 D6 -2.37049 0.00048 0.02012 0.00906 0.02902 -2.34147 Item Value Threshold Converged? Maximum Force 0.009420 0.000450 NO RMS Force 0.003011 0.000300 NO Maximum Displacement 0.085119 0.001800 NO RMS Displacement 0.039472 0.001200 NO Predicted change in Energy=-9.972913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.018642 -1.271888 -0.093986 2 17 0 -2.749654 -3.692408 -1.983049 3 13 0 -3.112948 -1.781022 -1.009257 4 13 0 -0.483358 0.539160 -0.725843 5 17 0 -1.333267 -1.335591 0.537446 6 35 0 -2.280524 0.109069 -2.452145 7 35 0 -1.068512 2.440745 0.409550 8 17 0 1.485293 0.067508 -1.512372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.817824 0.000000 3 Al 2.174537 2.175695 0.000000 4 Al 4.924220 4.962140 3.518283 0.000000 5 Cl 3.739620 3.730098 2.399575 2.415147 0.000000 6 Br 3.868494 3.858933 2.519385 2.528815 3.452824 7 Br 5.444330 6.794581 4.900617 2.290753 3.787765 8 Cl 6.790211 5.682717 4.981366 2.171789 3.756956 6 7 8 6 Br 0.000000 7 Br 3.885227 0.000000 8 Cl 3.881531 3.980949 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.602536 -2.323938 0.190810 2 17 0 3.501535 1.381876 0.376611 3 13 0 2.041163 -0.223326 0.220769 4 13 0 -1.388638 0.560238 0.192367 5 17 0 0.313525 0.124407 1.849361 6 35 0 0.374311 0.282940 -1.599286 7 35 0 -2.741450 -1.286586 0.110570 8 17 0 -2.043066 2.626348 0.332295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5168230 0.2634963 0.2269363 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1680.3977350707 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999994 0.001938 -0.000855 -0.002562 Ang= 0.38 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143429. 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) = -7469.13121033 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000022553 0.000152545 0.000045393 2 17 -0.000034705 0.000070554 0.000024469 3 13 0.000070592 -0.000281934 0.000030775 4 13 -0.001130240 0.000207521 0.000513132 5 17 0.000546996 0.000425811 -0.000318122 6 35 0.000107786 -0.000160894 -0.000524234 7 35 0.000338229 -0.000175982 0.000183924 8 17 0.000078789 -0.000237622 0.000044663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130240 RMS 0.000343982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004758491 RMS 0.001231715 Search for a local minimum. Step number 16 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -9.74D-05 DEPred=-9.97D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 1.6971D+00 2.0785D-01 Trust test= 9.77D-01 RLast= 6.93D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 1 -1 1 0 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.03001 0.06467 0.07301 0.08748 Eigenvalues --- 0.09639 0.12477 0.13896 0.16085 0.16827 Eigenvalues --- 0.17182 0.17977 0.20490 0.21337 0.24060 Eigenvalues --- 0.24862 0.36948 2.46459 RFO step: Lambda=-3.38879128D-05 EMin= 7.44196994D-03 Quartic linear search produced a step of -0.04150. Iteration 1 RMS(Cart)= 0.01012123 RMS(Int)= 0.00004473 Iteration 2 RMS(Cart)= 0.00005264 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10928 0.00003 0.00008 0.00044 0.00052 4.10980 R2 4.11147 -0.00008 -0.00002 -0.00010 -0.00011 4.11135 R3 4.53454 0.00028 -0.00006 -0.00287 -0.00293 4.53161 R4 4.76095 -0.00060 0.00057 0.00191 0.00248 4.76343 R5 4.77877 -0.00004 -0.00058 0.00097 0.00039 4.77916 R6 4.32890 -0.00014 0.00025 0.00157 0.00181 4.33071 R7 4.10409 0.00011 0.00032 0.00077 0.00109 4.10517 A1 2.14172 0.00041 0.00009 -0.00010 -0.00001 2.14171 A2 1.91262 0.00077 -0.00026 0.00056 0.00030 1.91292 A3 1.93367 -0.00010 -0.00035 -0.00123 -0.00158 1.93209 A4 1.90470 0.00038 0.00046 0.00048 0.00094 1.90564 A5 1.92578 0.00032 -0.00013 0.00066 0.00053 1.92631 A6 1.55564 -0.00265 0.00024 -0.00039 -0.00015 1.55549 A7 1.87339 0.00130 0.00097 0.00914 0.01012 1.88351 A8 1.93911 -0.00057 0.00001 -0.00418 -0.00417 1.93494 A9 2.20350 -0.00018 -0.00010 -0.00362 -0.00372 2.19978 A10 1.54223 -0.00476 -0.00001 -0.00292 -0.00293 1.53931 D1 1.90417 -0.00083 0.00092 -0.00033 0.00060 1.90477 D2 -1.94914 -0.00001 0.00058 -0.00106 -0.00048 -1.94962 D3 -0.02723 -0.00059 0.00115 -0.00062 0.00054 -0.02670 D4 -1.85006 -0.00010 -0.00047 -0.00617 -0.00664 -1.85670 D5 1.96048 -0.00058 -0.00134 -0.00603 -0.00737 1.95311 D6 -2.34147 -0.00054 -0.00120 -0.00089 -0.00209 -2.34356 Item Value Threshold Converged? Maximum Force 0.004758 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.024905 0.001800 NO RMS Displacement 0.010136 0.001200 NO Predicted change in Energy=-1.714388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.018798 -1.276564 -0.097175 2 17 0 -2.742698 -3.693816 -1.982218 3 13 0 -3.110799 -1.782615 -1.010006 4 13 0 -0.490846 0.541813 -0.724867 5 17 0 -1.334178 -1.329597 0.535606 6 35 0 -2.284383 0.110331 -2.454895 7 35 0 -1.055333 2.447746 0.415622 8 17 0 1.475424 0.058276 -1.511722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.818000 0.000000 3 Al 2.174812 2.175634 0.000000 4 Al 4.919638 4.959065 3.514032 0.000000 5 Cl 3.738936 3.729999 2.398025 2.408770 0.000000 6 Br 3.867732 3.860702 2.520697 2.529021 3.452445 7 Br 5.462829 6.805559 4.914602 2.291712 3.789522 8 Cl 6.779208 5.664991 4.967297 2.172364 3.743209 6 7 8 6 Br 0.000000 7 Br 3.900506 0.000000 8 Cl 3.876652 3.978562 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.600595 -2.329209 0.191691 2 17 0 3.503777 1.375413 0.384455 3 13 0 2.041729 -0.227670 0.223448 4 13 0 -1.383369 0.557113 0.188229 5 17 0 0.309560 0.119748 1.844996 6 35 0 0.380379 0.280217 -1.602991 7 35 0 -2.758837 -1.274358 0.112401 8 17 0 -2.020558 2.628881 0.332909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5175300 0.2627974 0.2266807 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1679.8830374725 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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 -0.000024 0.000425 0.001905 Ang= -0.22 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143429. 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) = -7469.13122990 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000091614 0.000127536 0.000041002 2 17 -0.000020304 0.000098277 0.000044604 3 13 -0.000193758 -0.000254744 -0.000217500 4 13 -0.000514529 0.000761043 0.000271667 5 17 0.000291597 -0.000037705 0.000198836 6 35 0.000083232 -0.000061309 -0.000155708 7 35 0.000170186 -0.000505354 -0.000171174 8 17 0.000091962 -0.000127743 -0.000011727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761043 RMS 0.000258630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546614 RMS 0.000248229 Search for a local minimum. Step number 17 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -1.96D-05 DEPred=-1.71D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.6971D+00 4.9225D-02 Trust test= 1.14D+00 RLast= 1.64D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 1 -1 1 0 1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00754 0.03351 0.05839 0.07294 0.08739 Eigenvalues --- 0.09595 0.13777 0.14321 0.15477 0.16522 Eigenvalues --- 0.17087 0.18140 0.19869 0.21525 0.23309 Eigenvalues --- 0.24800 0.34727 2.52139 RFO step: Lambda=-2.11958616D-05 EMin= 7.54199616D-03 Quartic linear search produced a step of 0.15341. Iteration 1 RMS(Cart)= 0.02608578 RMS(Int)= 0.00016610 Iteration 2 RMS(Cart)= 0.00021033 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10980 -0.00003 0.00008 -0.00021 -0.00013 4.10967 R2 4.11135 -0.00011 -0.00002 -0.00043 -0.00045 4.11090 R3 4.53161 0.00034 -0.00045 0.00078 0.00033 4.53194 R4 4.76343 0.00003 0.00038 0.00024 0.00062 4.76405 R5 4.77916 -0.00010 0.00006 0.00094 0.00100 4.78016 R6 4.33071 -0.00055 0.00028 -0.00335 -0.00307 4.32764 R7 4.10517 0.00012 0.00017 -0.00020 -0.00004 4.10514 A1 2.14171 0.00018 0.00000 0.00112 0.00112 2.14283 A2 1.91292 -0.00003 0.00005 -0.00014 -0.00010 1.91282 A3 1.93209 -0.00028 -0.00024 -0.00096 -0.00120 1.93089 A4 1.90564 -0.00014 0.00014 -0.00135 -0.00120 1.90444 A5 1.92631 0.00009 0.00008 0.00079 0.00087 1.92718 A6 1.55549 0.00017 -0.00002 0.00019 0.00016 1.55565 A7 1.88351 0.00032 0.00155 0.00071 0.00226 1.88577 A8 1.93494 -0.00017 -0.00064 0.00010 -0.00055 1.93439 A9 2.19978 0.00008 -0.00057 0.00213 0.00156 2.20134 A10 1.53931 -0.00053 -0.00045 -0.00020 -0.00065 1.53866 D1 1.90477 -0.00033 0.00009 -0.01998 -0.01988 1.88488 D2 -1.94962 -0.00026 -0.00007 -0.01850 -0.01857 -1.96820 D3 -0.02670 -0.00033 0.00008 -0.01978 -0.01970 -0.04639 D4 -1.85670 0.00009 -0.00102 0.01938 0.01836 -1.83834 D5 1.95311 -0.00018 -0.00113 0.01543 0.01430 1.96741 D6 -2.34356 -0.00022 -0.00032 -0.00359 -0.00391 -2.34747 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.049832 0.001800 NO RMS Displacement 0.026081 0.001200 NO Predicted change in Energy=-1.087233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.005126 -1.250309 -0.088332 2 17 0 -2.767724 -3.701948 -1.977102 3 13 0 -3.109268 -1.782946 -1.011116 4 13 0 -0.492086 0.543723 -0.725869 5 17 0 -1.317554 -1.345349 0.521737 6 35 0 -2.271171 0.096419 -2.467536 7 35 0 -1.081703 2.436396 0.420713 8 17 0 1.483020 0.079587 -1.502152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.818895 0.000000 3 Al 2.174744 2.175396 0.000000 4 Al 4.898217 4.976930 3.513459 0.000000 5 Cl 3.738905 3.728371 2.398202 2.409670 0.000000 6 Br 3.866367 3.861953 2.521027 2.529551 3.453090 7 Br 5.407788 6.802312 4.895304 2.290089 3.790438 8 Cl 6.772264 5.709151 4.979885 2.172345 3.737617 6 7 8 6 Br 0.000000 7 Br 3.902858 0.000000 8 Cl 3.876364 3.978663 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.562631 -2.341175 0.181537 2 17 0 3.523078 1.348932 0.392752 3 13 0 2.037562 -0.231173 0.222867 4 13 0 -1.386169 0.557009 0.187851 5 17 0 0.310860 0.136381 1.846065 6 35 0 0.384019 0.308660 -1.601949 7 35 0 -2.740989 -1.287537 0.106496 8 17 0 -2.042109 2.622029 0.344440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5162277 0.2637094 0.2271316 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1680.4304703876 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999995 -0.003006 0.000257 0.000214 Ang= -0.35 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143429. 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) = -7469.13124497 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000049242 0.000119894 0.000057713 2 17 -0.000062111 0.000069641 -0.000004929 3 13 -0.000021683 -0.000298455 -0.000214865 4 13 -0.000354536 0.000128727 0.000041856 5 17 0.000125482 0.000160110 0.000222998 6 35 0.000092345 0.000045718 -0.000012984 7 35 0.000041085 -0.000202137 -0.000026509 8 17 0.000130176 -0.000023498 -0.000063280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354536 RMS 0.000140718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639604 RMS 0.000204190 Search for a local minimum. Step number 18 out of a maximum of 33 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 12 13 14 15 16 17 18 DE= -1.51D-05 DEPred=-1.09D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 1.6971D+00 1.2404D-01 Trust test= 1.39D+00 RLast= 4.13D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 1 -1 1 0 1 0 -1 0 1 1 0 0 Eigenvalues --- 0.00506 0.02987 0.05540 0.07334 0.08795 Eigenvalues --- 0.10049 0.13942 0.14543 0.15130 0.16436 Eigenvalues --- 0.17034 0.18218 0.20600 0.22567 0.24325 Eigenvalues --- 0.27870 0.33141 2.18823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-2.09703169D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61691 -0.61691 Iteration 1 RMS(Cart)= 0.02282184 RMS(Int)= 0.00013052 Iteration 2 RMS(Cart)= 0.00015301 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10967 0.00001 -0.00008 0.00029 0.00021 4.10989 R2 4.11090 -0.00007 -0.00028 -0.00040 -0.00068 4.11023 R3 4.53194 0.00027 0.00021 0.00121 0.00142 4.53336 R4 4.76405 -0.00003 0.00038 0.00063 0.00102 4.76507 R5 4.78016 -0.00018 0.00062 -0.00177 -0.00115 4.77901 R6 4.32764 -0.00019 -0.00189 0.00012 -0.00177 4.32587 R7 4.10514 0.00015 -0.00002 0.00069 0.00067 4.10581 A1 2.14283 0.00015 0.00069 0.00072 0.00141 2.14424 A2 1.91282 -0.00022 -0.00006 -0.00214 -0.00220 1.91062 A3 1.93089 -0.00026 -0.00074 -0.00158 -0.00232 1.92857 A4 1.90444 0.00027 -0.00074 0.00209 0.00135 1.90579 A5 1.92718 0.00009 0.00054 0.00053 0.00107 1.92825 A6 1.55565 -0.00011 0.00010 0.00024 0.00034 1.55600 A7 1.88577 0.00013 0.00139 0.00013 0.00152 1.88729 A8 1.93439 -0.00008 -0.00034 0.00009 -0.00025 1.93414 A9 2.20134 0.00003 0.00096 0.00022 0.00117 2.20251 A10 1.53866 -0.00064 -0.00040 -0.00087 -0.00126 1.53740 D1 1.88488 -0.00013 -0.01227 -0.00499 -0.01726 1.86763 D2 -1.96820 -0.00008 -0.01146 -0.00499 -0.01645 -1.98464 D3 -0.04639 0.00018 -0.01215 -0.00258 -0.01473 -0.06112 D4 -1.83834 0.00023 0.01133 0.00491 0.01623 -1.82211 D5 1.96741 0.00013 0.00882 0.00436 0.01318 1.98059 D6 -2.34747 -0.00008 -0.00241 -0.00058 -0.00300 -2.35047 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.045660 0.001800 NO RMS Displacement 0.022827 0.001200 NO Predicted change in Energy=-5.148243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.991488 -1.226146 -0.081028 2 17 0 -2.789522 -3.708955 -1.973258 3 13 0 -3.106808 -1.783727 -1.012206 4 13 0 -0.493549 0.543874 -0.727452 5 17 0 -1.304489 -1.356712 0.512352 6 35 0 -2.259517 0.084575 -2.478439 7 35 0 -1.105748 2.424170 0.425769 8 17 0 1.489510 0.098495 -1.495393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.820147 0.000000 3 Al 2.174858 2.175039 0.000000 4 Al 4.876709 4.991000 3.511116 0.000000 5 Cl 3.736724 3.730499 2.398953 2.409765 0.000000 6 Br 3.863837 3.863546 2.521566 2.528943 3.454594 7 Br 5.355430 6.797474 4.876311 2.289152 3.787092 8 Cl 6.764498 5.747621 4.990228 2.172699 3.735652 6 7 8 6 Br 0.000000 7 Br 3.903756 0.000000 8 Cl 3.875794 3.979320 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.527207 -2.350857 0.169441 2 17 0 3.539706 1.325342 0.401676 3 13 0 2.033417 -0.233470 0.222801 4 13 0 -1.387249 0.557577 0.187824 5 17 0 0.309937 0.144972 1.848031 6 35 0 0.387116 0.335547 -1.600440 7 35 0 -2.723461 -1.299047 0.100068 8 17 0 -2.060855 2.616374 0.355845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5150033 0.2646913 0.2276490 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1681.1267209340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999995 -0.003257 0.000289 0.000191 Ang= -0.38 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143491. 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) = -7469.13125160 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000023715 0.000071871 0.000047750 2 17 -0.000057243 0.000038227 -0.000026964 3 13 0.000031295 -0.000226210 -0.000121106 4 13 -0.000075653 -0.000169132 -0.000043212 5 17 -0.000024903 0.000147503 0.000106975 6 35 0.000071126 0.000053955 0.000067592 7 35 -0.000027427 0.000033850 0.000024404 8 17 0.000059091 0.000049935 -0.000055439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226210 RMS 0.000085244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307318 RMS 0.000122061 Search for a local minimum. Step number 19 out of a maximum of 33 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 12 13 14 15 16 17 18 19 DE= -6.63D-06 DEPred=-5.15D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 1.6971D+00 1.0651D-01 Trust test= 1.29D+00 RLast= 3.55D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 1 -1 1 0 1 0 -1 0 1 1 0 0 Eigenvalues --- 0.00386 0.02954 0.05296 0.07404 0.08881 Eigenvalues --- 0.10168 0.13891 0.15021 0.15239 0.16487 Eigenvalues --- 0.17009 0.18281 0.20712 0.22195 0.24475 Eigenvalues --- 0.25857 0.35728 1.95900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-7.72032478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80715 -1.15750 0.35035 Iteration 1 RMS(Cart)= 0.01386290 RMS(Int)= 0.00005035 Iteration 2 RMS(Cart)= 0.00005511 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10989 0.00002 0.00022 0.00004 0.00026 4.11014 R2 4.11023 -0.00003 -0.00039 -0.00013 -0.00052 4.10971 R3 4.53336 0.00008 0.00103 0.00024 0.00127 4.53463 R4 4.76507 -0.00001 0.00060 -0.00030 0.00031 4.76538 R5 4.77901 -0.00010 -0.00128 0.00023 -0.00105 4.77796 R6 4.32587 0.00005 -0.00035 0.00047 0.00011 4.32598 R7 4.10581 0.00006 0.00055 -0.00027 0.00028 4.10609 A1 2.14424 0.00009 0.00075 0.00020 0.00094 2.14518 A2 1.91062 -0.00021 -0.00175 -0.00091 -0.00266 1.90796 A3 1.92857 -0.00014 -0.00145 -0.00013 -0.00158 1.92699 A4 1.90579 0.00031 0.00151 0.00083 0.00234 1.90813 A5 1.92825 0.00003 0.00055 0.00026 0.00081 1.92906 A6 1.55600 -0.00014 0.00022 -0.00044 -0.00022 1.55578 A7 1.88729 -0.00004 0.00043 -0.00060 -0.00016 1.88712 A8 1.93414 0.00001 -0.00001 -0.00023 -0.00024 1.93390 A9 2.20251 -0.00003 0.00040 -0.00045 -0.00005 2.20246 A10 1.53740 -0.00007 -0.00079 0.00046 -0.00033 1.53706 D1 1.86763 -0.00004 -0.00696 -0.00365 -0.01061 1.85702 D2 -1.98464 -0.00002 -0.00677 -0.00323 -0.01000 -1.99464 D3 -0.06112 0.00026 -0.00499 -0.00248 -0.00747 -0.06860 D4 -1.82211 0.00012 0.00667 0.00233 0.00900 -1.81311 D5 1.98059 0.00020 0.00563 0.00386 0.00949 1.99008 D6 -2.35047 0.00007 -0.00105 0.00174 0.00069 -2.34979 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.027285 0.001800 NO RMS Displacement 0.013865 0.001200 NO Predicted change in Energy=-1.355549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.982902 -1.211708 -0.076577 2 17 0 -2.803694 -3.713410 -1.972000 3 13 0 -3.105410 -1.784928 -1.013082 4 13 0 -0.493531 0.542826 -0.727738 5 17 0 -1.298176 -1.362957 0.508116 6 35 0 -2.251867 0.077127 -2.483908 7 35 0 -1.120135 2.416944 0.427917 8 17 0 1.494105 0.111680 -1.492384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.821006 0.000000 3 Al 2.174994 2.174764 0.000000 4 Al 4.863831 5.000058 3.510238 0.000000 5 Cl 3.733892 3.733923 2.399624 2.409730 0.000000 6 Br 3.861980 3.864548 2.521728 2.528389 3.454790 7 Br 5.323777 6.795234 4.865545 2.289212 3.784942 8 Cl 6.760731 5.773423 4.998239 2.172847 3.738100 6 7 8 6 Br 0.000000 7 Br 3.903112 0.000000 8 Cl 3.875128 3.979453 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.506427 -2.355768 0.160405 2 17 0 3.550489 1.311610 0.406096 3 13 0 2.031740 -0.234111 0.222393 4 13 0 -1.387748 0.558231 0.189725 5 17 0 0.309885 0.146891 1.849737 6 35 0 0.388360 0.352855 -1.598014 7 35 0 -2.712481 -1.306332 0.094963 8 17 0 -2.074311 2.612453 0.363129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5144515 0.2652555 0.2279053 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1681.5396328114 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 0.999997 -0.002301 0.000119 -0.000009 Ang= -0.26 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33143506. 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) = -7469.13125394 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000007260 0.000024212 0.000027856 2 17 -0.000029407 0.000015167 -0.000022339 3 13 0.000022417 -0.000105550 -0.000036256 4 13 -0.000010444 -0.000140363 -0.000014462 5 17 -0.000028191 0.000087691 0.000018122 6 35 0.000034765 0.000033113 0.000038134 7 35 -0.000016740 0.000051694 0.000009368 8 17 0.000020341 0.000034037 -0.000020423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140363 RMS 0.000047253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179917 RMS 0.000069023 Search for a local minimum. Step number 20 out of a maximum of 33 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 12 13 14 15 16 17 18 19 20 DE= -2.33D-06 DEPred=-1.36D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.6971D+00 6.4331D-02 Trust test= 1.72D+00 RLast= 2.14D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 0 1 -1 1 0 1 0 -1 0 1 1 0 0 Eigenvalues --- 0.00374 0.02947 0.04919 0.07448 0.08756 Eigenvalues --- 0.09435 0.13898 0.14998 0.15549 0.16651 Eigenvalues --- 0.16857 0.18006 0.18957 0.20909 0.23491 Eigenvalues --- 0.24658 0.36125 1.85946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.45251209D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68554 -0.83683 0.07500 0.07629 Iteration 1 RMS(Cart)= 0.00397515 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11014 0.00001 0.00015 0.00005 0.00020 4.11035 R2 4.10971 -0.00001 -0.00022 -0.00006 -0.00028 4.10942 R3 4.53463 0.00001 0.00063 -0.00005 0.00058 4.53521 R4 4.76538 -0.00001 0.00001 0.00033 0.00033 4.76571 R5 4.77796 -0.00003 -0.00062 -0.00001 -0.00063 4.77733 R6 4.32598 0.00005 0.00058 -0.00016 0.00042 4.32640 R7 4.10609 0.00002 0.00009 0.00005 0.00014 4.10623 A1 2.14518 0.00004 0.00035 0.00012 0.00047 2.14565 A2 1.90796 -0.00008 -0.00148 -0.00041 -0.00189 1.90608 A3 1.92699 -0.00002 -0.00064 -0.00007 -0.00071 1.92628 A4 1.90813 0.00018 0.00149 0.00046 0.00194 1.91007 A5 1.92906 -0.00001 0.00033 -0.00004 0.00029 1.92935 A6 1.55578 -0.00017 -0.00021 -0.00015 -0.00037 1.55541 A7 1.88712 -0.00005 -0.00051 -0.00003 -0.00054 1.88658 A8 1.93390 0.00003 -0.00008 0.00000 -0.00008 1.93383 A9 2.20246 -0.00004 -0.00033 -0.00024 -0.00057 2.20189 A10 1.53706 -0.00005 0.00001 -0.00011 -0.00009 1.53697 D1 1.85702 -0.00003 -0.00314 -0.00033 -0.00348 1.85355 D2 -1.99464 0.00000 -0.00295 -0.00025 -0.00320 -1.99784 D3 -0.06860 0.00013 -0.00139 0.00017 -0.00122 -0.06982 D4 -1.81311 0.00001 0.00231 -0.00090 0.00142 -1.81169 D5 1.99008 0.00009 0.00342 -0.00052 0.00290 1.99297 D6 -2.34979 0.00006 0.00122 0.00031 0.00153 -2.34826 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.008557 0.001800 NO RMS Displacement 0.003976 0.001200 NO Predicted change in Energy=-3.667282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.979822 -1.207844 -0.074744 2 17 0 -2.808222 -3.714823 -1.972838 3 13 0 -3.104836 -1.785909 -1.013540 4 13 0 -0.493512 0.541941 -0.727326 5 17 0 -1.297099 -1.363970 0.507551 6 35 0 -2.249583 0.075115 -2.484981 7 35 0 -1.123993 2.415446 0.427655 8 17 0 1.495455 0.115618 -1.491432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.821459 0.000000 3 Al 2.175101 2.174613 0.000000 4 Al 4.859485 5.002922 3.509960 0.000000 5 Cl 3.731741 3.736620 2.399930 2.408977 0.000000 6 Br 3.861273 3.864971 2.521905 2.528055 3.454481 7 Br 5.314890 6.795528 4.863349 2.289435 3.784222 8 Cl 6.759273 5.781494 5.000686 2.172924 3.739448 6 7 8 6 Br 0.000000 7 Br 3.902250 0.000000 8 Cl 3.874801 3.979148 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.500117 -2.357102 0.158076 2 17 0 3.554452 1.307646 0.406171 3 13 0 2.031790 -0.233988 0.222290 4 13 0 -1.387393 0.558505 0.191256 5 17 0 0.309861 0.145935 1.850259 6 35 0 0.388425 0.357766 -1.596826 7 35 0 -2.709757 -1.307817 0.092747 8 17 0 -2.077990 2.611351 0.365886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5144361 0.2653907 0.2279600 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 1681.6834255207 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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 -0.000747 0.000008 0.000054 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=33143504. 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) = -7469.13125445 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000004410 -0.000008115 0.000008319 2 17 -0.000002617 0.000002518 -0.000006067 3 13 -0.000020751 0.000007012 -0.000010174 4 13 0.000018782 0.000002240 -0.000015550 5 17 -0.000009201 -0.000018154 0.000021304 6 35 0.000003238 -0.000011194 0.000001548 7 35 0.000002134 0.000017431 0.000000263 8 17 0.000004004 0.000008261 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021304 RMS 0.000010775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197041 RMS 0.000050534 Search for a local minimum. Step number 21 out of a maximum of 33 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 12 13 14 15 16 17 18 19 20 21 DE= -5.17D-07 DEPred=-3.67D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.83D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 0 1 -1 1 0 1 0 -1 0 1 1 0 ITU= 0 Eigenvalues --- 0.00336 0.03030 0.04237 0.07239 0.08381 Eigenvalues --- 0.09311 0.13891 0.14532 0.15261 0.16332 Eigenvalues --- 0.16990 0.17835 0.18571 0.21379 0.23183 Eigenvalues --- 0.25284 0.33970 1.96082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.33023988D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84269 0.44463 -0.49514 0.26535 -0.05752 Iteration 1 RMS(Cart)= 0.00036476 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11035 0.00000 -0.00001 0.00001 0.00000 4.11035 R2 4.10942 0.00000 0.00001 0.00001 0.00002 4.10944 R3 4.53521 0.00000 0.00000 0.00010 0.00010 4.53531 R4 4.76571 0.00003 -0.00014 0.00006 -0.00008 4.76563 R5 4.77733 0.00001 0.00009 -0.00005 0.00004 4.77737 R6 4.32640 0.00001 0.00016 -0.00003 0.00013 4.32653 R7 4.10623 0.00000 -0.00008 0.00008 0.00000 4.10623 A1 2.14565 -0.00002 -0.00003 -0.00003 -0.00006 2.14559 A2 1.90608 -0.00004 -0.00001 -0.00013 -0.00014 1.90594 A3 1.92628 0.00003 0.00007 0.00013 0.00020 1.92648 A4 1.91007 -0.00002 0.00002 0.00012 0.00014 1.91021 A5 1.92935 -0.00004 0.00002 -0.00011 -0.00010 1.92926 A6 1.55541 0.00011 -0.00007 0.00003 -0.00003 1.55538 A7 1.88658 -0.00001 -0.00015 0.00002 -0.00013 1.88646 A8 1.93383 0.00002 -0.00003 0.00007 0.00004 1.93387 A9 2.20189 -0.00002 -0.00008 -0.00010 -0.00018 2.20171 A10 1.53697 0.00020 0.00014 0.00001 0.00015 1.53712 D1 1.85355 0.00001 -0.00006 -0.00005 -0.00011 1.85344 D2 -1.99784 -0.00002 -0.00002 -0.00007 -0.00009 -1.99793 D3 -0.06982 0.00000 -0.00003 0.00006 0.00003 -0.06978 D4 -1.81169 -0.00002 0.00005 -0.00018 -0.00013 -1.81182 D5 1.99297 0.00001 0.00035 -0.00013 0.00022 1.99319 D6 -2.34826 0.00001 0.00036 -0.00004 0.00031 -2.34794 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-3.185382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1751 -DE/DX = 0.0 ! ! R2 R(2,3) 2.1746 -DE/DX = 0.0 ! ! R3 R(3,5) 2.3999 -DE/DX = 0.0 ! ! R4 R(3,6) 2.5219 -DE/DX = 0.0 ! ! R5 R(4,6) 2.5281 -DE/DX = 0.0 ! ! R6 R(4,7) 2.2894 -DE/DX = 0.0 ! ! R7 R(4,8) 2.1729 -DE/DX = 0.0 ! ! A1 A(1,3,2) 122.9368 -DE/DX = 0.0 ! ! A2 A(1,3,5) 109.2101 -DE/DX = 0.0 ! ! A3 A(1,3,6) 110.3679 -DE/DX = 0.0 ! ! A4 A(2,3,5) 109.4389 -DE/DX = 0.0 ! ! A5 A(2,3,6) 110.5438 -DE/DX = 0.0 ! ! A6 A(5,3,6) 89.1185 -DE/DX = 0.0001 ! ! A7 A(6,4,7) 108.0933 -DE/DX = 0.0 ! ! A8 A(6,4,8) 110.8002 -DE/DX = 0.0 ! ! A9 A(7,4,8) 126.159 -DE/DX = 0.0 ! ! A10 A(3,6,4) 88.0618 -DE/DX = 0.0002 ! ! D1 D(1,3,6,4) 106.2004 -DE/DX = 0.0 ! ! D2 D(2,3,6,4) -114.4678 -DE/DX = 0.0 ! ! D3 D(5,3,6,4) -4.0001 -DE/DX = 0.0 ! ! D4 D(7,4,6,3) -103.8021 -DE/DX = 0.0 ! ! D5 D(8,4,6,3) 114.1888 -DE/DX = 0.0 ! ! D6 D(6,4,7,8) -134.5453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.979822 -1.207844 -0.074744 2 17 0 -2.808222 -3.714823 -1.972838 3 13 0 -3.104836 -1.785909 -1.013540 4 13 0 -0.493512 0.541941 -0.727326 5 17 0 -1.297099 -1.363970 0.507551 6 35 0 -2.249583 0.075115 -2.484981 7 35 0 -1.123993 2.415446 0.427655 8 17 0 1.495455 0.115618 -1.491432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.821459 0.000000 3 Al 2.175101 2.174613 0.000000 4 Al 4.859485 5.002922 3.509960 0.000000 5 Cl 3.731741 3.736620 2.399930 2.408977 0.000000 6 Br 3.861273 3.864971 2.521905 2.528055 3.454481 7 Br 5.314890 6.795528 4.863349 2.289435 3.784222 8 Cl 6.759273 5.781494 5.000686 2.172924 3.739448 6 7 8 6 Br 0.000000 7 Br 3.902250 0.000000 8 Cl 3.874801 3.979148 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.500117 -2.357102 0.158076 2 17 0 3.554452 1.307646 0.406171 3 13 0 2.031790 -0.233988 0.222290 4 13 0 -1.387393 0.558505 0.191256 5 17 0 0.309861 0.145935 1.850259 6 35 0 0.388425 0.357766 -1.596826 7 35 0 -2.709757 -1.307817 0.092747 8 17 0 -2.077990 2.611351 0.365886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5144361 0.2653907 0.2279600 ********************************************************************** 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 -- -482.85947-482.80939-101.59794-101.55205-101.55055 Alpha occ. eigenvalues -- -101.55052 -61.83796 -61.78884 -56.38072 -56.38006 Alpha occ. eigenvalues -- -56.37843 -56.33239 -56.32997 -56.32992 -56.21321 Alpha occ. eigenvalues -- -56.20816 -9.53201 -9.48581 -9.48432 -9.48430 Alpha occ. eigenvalues -- -8.61319 -8.56466 -7.29084 -7.28895 -7.28459 Alpha occ. eigenvalues -- -7.24680 -7.24533 -7.24531 -7.23959 -7.23939 Alpha occ. eigenvalues -- -7.23809 -7.23806 -7.23790 -7.23786 -6.57421 Alpha occ. eigenvalues -- -6.57276 -6.56598 -6.52952 -6.51939 -6.51922 Alpha occ. eigenvalues -- -4.30341 -4.29981 -2.85643 -2.85621 -2.85536 Alpha occ. eigenvalues -- -2.85272 -2.85243 -2.85178 -2.69263 -2.69242 Alpha occ. eigenvalues -- -2.68693 -2.68590 -2.68447 -2.64594 -2.64293 Alpha occ. eigenvalues -- -2.64281 -2.63471 -2.63471 -0.90304 -0.85640 Alpha occ. eigenvalues -- -0.85220 -0.84500 -0.84442 -0.80172 -0.51676 Alpha occ. eigenvalues -- -0.50062 -0.45125 -0.43609 -0.43042 -0.41337 Alpha occ. eigenvalues -- -0.40704 -0.39684 -0.38941 -0.37398 -0.36371 Alpha occ. eigenvalues -- -0.35980 -0.35609 -0.35446 -0.35068 -0.34735 Alpha occ. eigenvalues -- -0.33472 -0.33295 Alpha virt. eigenvalues -- -0.11515 -0.10185 -0.06536 -0.01912 -0.00681 Alpha virt. eigenvalues -- -0.00663 0.01462 0.02769 0.07435 0.11712 Alpha virt. eigenvalues -- 0.11878 0.13441 0.14482 0.15947 0.17418 Alpha virt. eigenvalues -- 0.20758 0.36620 0.39417 0.39939 0.41424 Alpha virt. eigenvalues -- 0.42714 0.43452 0.45253 0.45309 0.50197 Alpha virt. eigenvalues -- 0.50891 0.52174 0.53701 0.54556 0.56059 Alpha virt. eigenvalues -- 0.57799 0.58686 0.59170 0.60947 0.62702 Alpha virt. eigenvalues -- 0.65234 0.67877 0.72491 0.80737 0.85860 Alpha virt. eigenvalues -- 6.84107 6.95260 42.86222 44.15314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.030221 -0.021754 0.307633 -0.003768 -0.023327 -0.022694 2 Cl -0.021754 17.026647 0.309503 -0.003311 -0.022956 -0.022276 3 Al 0.307633 0.309503 11.402360 -0.058352 0.113999 0.156084 4 Al -0.003768 -0.003311 -0.058352 11.471344 0.096634 0.139445 5 Cl -0.023327 -0.022956 0.113999 0.096634 17.243813 -0.054198 6 Br -0.022694 -0.022276 0.156084 0.139445 -0.054198 35.053425 7 Br 0.000036 -0.000002 -0.002255 0.341049 -0.025463 -0.025439 8 Cl -0.000003 0.000018 -0.003813 0.299457 -0.022543 -0.021636 7 8 1 Cl 0.000036 -0.000003 2 Cl -0.000002 0.000018 3 Al -0.002255 -0.003813 4 Al 0.341049 0.299457 5 Cl -0.025463 -0.022543 6 Br -0.025439 -0.021636 7 Br 34.915965 -0.018347 8 Cl -0.018347 17.032779 Mulliken charges: 1 1 Cl -0.266345 2 Cl -0.265869 3 Al 0.774840 4 Al 0.717502 5 Cl -0.305960 6 Br -0.202712 7 Br -0.185544 8 Cl -0.265912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.266345 2 Cl -0.265869 3 Al 0.774840 4 Al 0.717502 5 Cl -0.305960 6 Br -0.202712 7 Br -0.185544 8 Cl -0.265912 Electronic spatial extent (au): = 4561.5886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6647 Y= -0.1380 Z= -0.7958 Tot= 1.0460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.3485 YY= -128.4016 ZZ= -115.3034 XY= 1.2996 XZ= -0.6416 YZ= -1.0918 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9973 YY= -5.0504 ZZ= 8.0478 XY= 1.2996 XZ= -0.6416 YZ= -1.0918 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.3995 YYY= -32.9308 ZZZ= -43.8834 XYY= -26.5578 XXY= -17.4647 XXZ= -18.7703 XZZ= -20.8202 YZZ= -9.2515 YYZ= -17.1831 XYZ= 0.2215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3428.1120 YYYY= -1526.6971 ZZZZ= -730.7475 XXXY= 92.0734 XXXZ= -36.0525 YYYX= 160.3948 YYYZ= -20.6076 ZZZX= -23.6565 ZZZY= -19.5662 XXYY= -860.1844 XXZZ= -646.1379 YYZZ= -370.6554 XXYZ= -13.6879 YYXZ= -6.1382 ZZXY= 27.9418 N-N= 1.681683425521D+03 E-N=-2.117027662432D+04 KE= 7.442089330315D+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 optimisation5||0,1|Cl,-4.9798218553,-1.2078443021,-0.07474 44554|Cl,-2.8082222758,-3.7148232818,-1.9728376848|Al,-3.1048362001,-1 .7859087387,-1.0135398424|Al,-0.4935117959,0.5419412752,-0.7273264279| Cl,-1.2970986253,-1.3639700201,0.5075506562|Br,-2.2495826451,0.0751147 268,-2.4849810271|Br,-1.1239934158,2.4154462711,0.4276552052|Cl,1.4954 549233,0.1156180196,-1.4914320237||Version=EM64W-G09RevD.01|State=1-A| HF=-7469.1312545|RMSD=3.908e-009|RMSF=1.078e-005|Dipole=0.0185444,0.37 08126,-0.1775042|Quadrupole=-3.3393345,-0.7799918,4.1193263,-0.6232192 ,2.7269871,-2.6577053|PG=C01 [X(Al2Br2Cl4)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 6 minutes 42.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 18:48:24 2019.