Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12924. 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 optimisation4 ------------------- 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 0.43735 1.64061 -2.37772 Cl 0.25662 1.52685 0.76288 Br -1.95187 -0.37984 -2.53999 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(3,8) 2.39 estimate D2E/DX2 ! ! R5 R(4,6) 2.39 estimate D2E/DX2 ! ! R6 R(4,7) 2.24 estimate D2E/DX2 ! ! R7 R(4,8) 2.451 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(1,3,8) 117.9775 estimate D2E/DX2 ! ! A4 A(2,3,5) 112.5184 estimate D2E/DX2 ! ! A5 A(2,3,8) 112.5184 estimate D2E/DX2 ! ! A6 A(5,3,8) 88.7969 estimate D2E/DX2 ! ! A7 A(6,4,7) 85.6037 estimate D2E/DX2 ! ! A8 A(6,4,8) 80.6541 estimate D2E/DX2 ! ! A9 A(7,4,8) 139.8815 estimate D2E/DX2 ! ! A10 A(3,8,4) 86.2957 estimate D2E/DX2 ! ! D1 D(1,3,8,4) 148.0329 estimate D2E/DX2 ! ! D2 D(2,3,8,4) -87.2627 estimate D2E/DX2 ! ! D3 D(5,3,8,4) 26.6895 estimate D2E/DX2 ! ! D4 D(6,4,7,8) 69.8791 estimate D2E/DX2 ! ! D5 D(6,4,8,3) -168.059 estimate D2E/DX2 ! ! D6 D(7,4,8,3) -96.4727 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 0.437345 1.640606 -2.377717 7 17 0 0.256625 1.526852 0.762878 8 35 0 -1.951870 -0.379844 -2.539987 --------------------------------------------------------------------- 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 6.847241 6.349660 5.088962 2.390000 4.546406 7 Cl 6.739339 6.218092 4.962276 2.240000 3.080803 8 Br 3.968969 3.851019 2.390000 2.450992 3.302072 6 7 8 6 Br 0.000000 7 Cl 3.147847 0.000000 8 Br 3.133193 4.407024 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 -3.723504 -0.238130 -1.511981 2 17 0 -3.015274 0.173689 1.984027 3 13 0 -2.067363 0.110277 -0.044531 4 13 0 1.142129 0.585396 0.615743 5 17 0 -0.637540 1.910747 -0.417715 6 35 0 2.923112 -0.885026 0.000876 7 17 0 2.422934 2.213787 -0.236010 8 35 0 -0.173524 -1.345412 -0.124797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6714772 0.2422959 0.2137690 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 1719.0365338591 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=33143809. 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) = -7469.01692087 A.U. after 18 cycles NFock= 18 Conv=0.39D-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 -- -482.88032-482.78500-101.60862-101.54302-101.53828 Alpha occ. eigenvalues -- -101.53086 -61.85972 -61.76560 -56.40208 -56.40176 Alpha occ. eigenvalues -- -56.40000 -56.31037 -56.30811 -56.30749 -56.23188 Alpha occ. eigenvalues -- -56.20815 -9.54346 -9.47578 -9.47082 -9.46493 Alpha occ. eigenvalues -- -8.63659 -8.54292 -7.30131 -7.30089 -7.29603 Alpha occ. eigenvalues -- -7.23670 -7.23201 -7.22973 -7.22968 -7.22615 Alpha occ. eigenvalues -- -7.22482 -7.22445 -7.21954 -7.21763 -6.59690 Alpha occ. eigenvalues -- -6.59657 -6.58923 -6.50860 -6.49966 -6.49727 Alpha occ. eigenvalues -- -4.32125 -4.29990 -2.87473 -2.87366 -2.87257 Alpha occ. eigenvalues -- -2.85307 -2.85253 -2.85153 -2.71600 -2.71570 Alpha occ. eigenvalues -- -2.70980 -2.70964 -2.70785 -2.62503 -2.62305 Alpha occ. eigenvalues -- -2.62114 -2.61401 -2.61389 -0.92224 -0.88210 Alpha occ. eigenvalues -- -0.83964 -0.83181 -0.82646 -0.77738 -0.52747 Alpha occ. eigenvalues -- -0.52067 -0.46849 -0.43899 -0.43242 -0.42202 Alpha occ. eigenvalues -- -0.41568 -0.39451 -0.38667 -0.35956 -0.35431 Alpha occ. eigenvalues -- -0.35290 -0.34610 -0.33863 -0.33366 -0.33172 Alpha occ. eigenvalues -- -0.31166 -0.29147 Alpha virt. eigenvalues -- -0.21503 -0.10565 -0.06302 -0.03643 -0.02697 Alpha virt. eigenvalues -- -0.00085 0.00484 0.02347 0.06466 0.11187 Alpha virt. eigenvalues -- 0.11419 0.12705 0.13546 0.14489 0.15794 Alpha virt. eigenvalues -- 0.18702 0.37250 0.38155 0.40366 0.41776 Alpha virt. eigenvalues -- 0.43092 0.44085 0.45260 0.47777 0.49143 Alpha virt. eigenvalues -- 0.50192 0.50692 0.51038 0.52836 0.54315 Alpha virt. eigenvalues -- 0.55424 0.59124 0.59238 0.62020 0.62993 Alpha virt. eigenvalues -- 0.65280 0.66446 0.69416 0.73904 0.79008 Alpha virt. eigenvalues -- 6.81519 6.87120 42.10359 43.75434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.067633 -0.038203 0.304203 -0.003889 -0.014849 -0.000004 2 Cl -0.038203 17.101150 0.290135 -0.002725 -0.021455 -0.000007 3 Al 0.304203 0.290135 11.501005 -0.025481 0.100733 -0.004600 4 Al -0.003889 -0.002725 -0.025481 11.443940 0.108558 0.296000 5 Cl -0.014849 -0.021455 0.100733 0.108558 17.246417 0.000884 6 Br -0.000004 -0.000007 -0.004600 0.296000 0.000884 35.142554 7 Cl -0.000002 -0.000007 -0.003115 0.254269 -0.074663 -0.105075 8 Br -0.015898 -0.023383 0.126621 0.135758 -0.079372 -0.101086 7 8 1 Cl -0.000002 -0.015898 2 Cl -0.000007 -0.023383 3 Al -0.003115 0.126621 4 Al 0.254269 0.135758 5 Cl -0.074663 -0.079372 6 Br -0.105075 -0.101086 7 Cl 17.209929 0.001879 8 Br 0.001879 35.076920 Mulliken charges: 1 1 Cl -0.298991 2 Cl -0.305507 3 Al 0.710499 4 Al 0.793570 5 Cl -0.266253 6 Br -0.228666 7 Cl -0.283213 8 Br -0.121439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.298991 2 Cl -0.305507 3 Al 0.710499 4 Al 0.793570 5 Cl -0.266253 6 Br -0.228666 7 Cl -0.283213 8 Br -0.121439 Electronic spatial extent (au): = 4665.7313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6794 Y= -0.8472 Z= 2.0222 Tot= 2.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.6681 YY= -121.3262 ZZ= -115.8664 XY= -2.9860 XZ= 3.7837 YZ= 2.6700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3812 YY= 5.9607 ZZ= 11.4205 XY= -2.9860 XZ= 3.7837 YZ= 2.6700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 108.1435 YYY= -80.1611 ZZZ= -6.0812 XYY= 8.5556 XXY= -25.5258 XXZ= -2.5904 XZZ= 55.1933 YZZ= -16.7928 YYZ= -1.0477 XYZ= 6.7968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4203.9112 YYYY= -1171.2293 ZZZZ= -685.4903 XXXY= -98.2496 XXXZ= -30.3130 YYYX= -91.1800 YYYZ= 7.7848 ZZZX= 14.6028 ZZZY= 5.4615 XXYY= -854.5883 XXZZ= -813.3619 YYZZ= -297.8751 XXYZ= -1.1664 YYXZ= -2.3015 ZZXY= -15.2842 N-N= 1.719036533859D+03 E-N=-2.124550762192D+04 KE= 7.442529052550D+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 0.013588109 0.007265883 0.000946725 2 17 0.004910141 0.011812733 0.000827144 3 13 -0.036695486 -0.030688640 0.004808173 4 13 0.009726780 0.058066736 0.004870101 5 17 -0.006615897 -0.017027440 0.003280475 6 35 0.020271160 -0.003101358 -0.015811687 7 17 0.011680770 -0.008152228 0.020739653 8 35 -0.016865577 -0.018175685 -0.019660583 ------------------------------------------------------------------- Cartesian Forces: Max 0.058066736 RMS 0.019206760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129510377 RMS 0.039136098 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 0.03750 0.07833 0.08882 Eigenvalues --- 0.08882 0.13644 0.13792 0.17088 0.17088 Eigenvalues --- 0.17088 0.17452 0.23172 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 RFO step: Lambda=-1.21657883D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.33693710 RMS(Int)= 0.01901653 Iteration 2 RMS(Cart)= 0.03230675 RMS(Int)= 0.00165614 Iteration 3 RMS(Cart)= 0.00045655 RMS(Int)= 0.00162831 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00162831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01379 0.00000 -0.02611 -0.02611 4.20687 R2 4.23299 -0.00971 0.00000 -0.01839 -0.01839 4.21459 R3 4.40162 -0.00977 0.00000 -0.02096 -0.02096 4.38067 R4 4.51645 0.03457 0.00000 0.09098 0.09098 4.60742 R5 4.51645 0.01446 0.00000 0.03804 0.03804 4.55449 R6 4.23299 0.01163 0.00000 0.02202 0.02202 4.25501 R7 4.63170 0.04277 0.00000 0.11846 0.11846 4.75017 A1 1.85960 0.01398 0.00000 0.01935 0.01919 1.87878 A2 2.05910 -0.01182 0.00000 -0.01350 -0.01355 2.04555 A3 2.05910 -0.01132 0.00000 -0.01674 -0.01685 2.04225 A4 1.96382 -0.02440 0.00000 -0.03875 -0.03853 1.92528 A5 1.96382 -0.01572 0.00000 -0.02476 -0.02482 1.93900 A6 1.54980 0.04843 0.00000 0.07334 0.07341 1.62320 A7 1.49407 0.02906 0.00000 0.06434 0.05942 1.55348 A8 1.40768 0.02192 0.00000 0.05509 0.04973 1.45741 A9 2.44139 0.07531 0.00000 0.10432 0.10548 2.54687 A10 1.50614 0.12951 0.00000 0.19301 0.19301 1.69915 D1 2.58366 -0.00136 0.00000 -0.01949 -0.01956 2.56410 D2 -1.52302 -0.00592 0.00000 -0.02953 -0.02922 -1.55224 D3 0.46582 -0.01364 0.00000 -0.04335 -0.04359 0.42223 D4 1.21962 0.03448 0.00000 0.11934 0.12160 1.34122 D5 -2.93318 -0.04911 0.00000 -0.20336 -0.20417 -3.13735 D6 -1.68377 -0.01529 0.00000 -0.08440 -0.08358 -1.76735 Item Value Threshold Converged? Maximum Force 0.129510 0.000450 NO RMS Force 0.039136 0.000300 NO Maximum Displacement 0.665890 0.001800 NO RMS Displacement 0.358062 0.001200 NO Predicted change in Energy=-5.820825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.455296 -1.858552 -1.153403 2 17 0 -2.498876 -3.903183 -1.014821 3 13 0 -3.245780 -1.805609 -0.886722 4 13 0 -0.175980 0.288799 -0.738771 5 17 0 -2.433577 -0.777640 1.025715 6 35 0 0.646379 1.610249 -2.578943 7 17 0 0.597229 1.855965 0.681117 8 35 0 -1.986621 -0.333715 -2.367463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.597241 0.000000 3 Al 2.226181 2.230267 0.000000 4 Al 5.714386 4.800496 3.719155 0.000000 5 Cl 3.879138 3.733239 2.318148 3.057359 0.000000 6 Br 7.162065 6.537357 5.447991 2.410132 5.308644 7 Cl 7.334586 6.754988 5.534796 2.251653 4.029939 8 Br 3.978790 3.851382 2.438144 2.513680 3.451158 6 7 8 6 Br 0.000000 7 Cl 3.269677 0.000000 8 Br 3.279697 4.556844 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 -3.895924 -0.367828 -1.448482 2 17 0 -3.077982 -0.074771 2.042254 3 13 0 -2.253199 0.104306 -0.022149 4 13 0 1.393690 0.655305 0.456092 5 17 0 -1.174725 2.139527 -0.284025 6 35 0 3.076582 -1.021988 0.051989 7 17 0 2.853800 2.228325 -0.224809 8 35 0 -0.185561 -1.166705 -0.254424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6527409 0.2134147 0.1890801 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 1645.1945481684 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= 0.999762 -0.020785 -0.005531 -0.003591 Ang= -2.50 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=33141334. 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) = -7469.03994650 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 0.009755076 0.007188286 0.000495998 2 17 0.003837276 0.008753171 -0.000107576 3 13 -0.020261008 -0.022332417 0.009514445 4 13 -0.001895916 0.042757855 -0.009967868 5 17 0.011940239 0.001521212 -0.008488340 6 35 0.009308458 -0.011604907 -0.003740978 7 17 -0.008001111 -0.019173099 0.013879327 8 35 -0.004683015 -0.007110101 -0.001585007 ------------------------------------------------------------------- Cartesian Forces: Max 0.042757855 RMS 0.013417804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059614964 RMS 0.021661584 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=-5.82D-02 R= 3.96D-01 Trust test= 3.96D-01 RLast= 3.94D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00366 0.02973 0.08136 0.08882 Eigenvalues --- 0.09365 0.13628 0.14113 0.16752 0.17088 Eigenvalues --- 0.17149 0.17180 0.22496 0.23619 0.25000 Eigenvalues --- 0.25000 0.25000 0.86037 RFO step: Lambda=-7.93041749D-02 EMin= 2.74916428D-03 Quartic linear search produced a step of 0.22889. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.23068004 RMS(Int)= 0.07869425 Iteration 2 RMS(Cart)= 0.15834391 RMS(Int)= 0.01836241 Iteration 3 RMS(Cart)= 0.03167404 RMS(Int)= 0.00740863 Iteration 4 RMS(Cart)= 0.00054133 RMS(Int)= 0.00739642 Iteration 5 RMS(Cart)= 0.00000560 RMS(Int)= 0.00739642 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00739642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20687 -0.00991 -0.00598 -0.04509 -0.05106 4.15581 R2 4.21459 -0.00694 -0.00421 -0.03161 -0.03582 4.17877 R3 4.38067 -0.00214 -0.00480 -0.01744 -0.02224 4.35843 R4 4.60742 0.00108 0.02082 0.05102 0.07185 4.67927 R5 4.55449 -0.00033 0.00871 0.01715 0.02586 4.58035 R6 4.25501 -0.00734 0.00504 -0.01848 -0.01344 4.24156 R7 4.75017 0.00265 0.02712 0.07737 0.10448 4.85465 A1 1.87878 0.02155 0.00439 0.07693 0.08052 1.95930 A2 2.04555 0.02126 -0.00310 0.05137 0.04687 2.09242 A3 2.04225 -0.00199 -0.00386 -0.00404 -0.00872 2.03353 A4 1.92528 0.00082 -0.00882 -0.02530 -0.03656 1.88873 A5 1.93900 -0.00801 -0.00568 -0.02462 -0.03102 1.90798 A6 1.62320 -0.04142 0.01680 -0.09985 -0.08456 1.53864 A7 1.55348 0.02299 0.01360 0.14998 0.14078 1.69427 A8 1.45741 0.00613 0.01138 0.10228 0.08915 1.54656 A9 2.54687 0.03000 0.02414 0.09660 0.11539 2.66227 A10 1.69915 -0.05961 0.04418 -0.10649 -0.06231 1.63684 D1 2.56410 -0.02010 -0.00448 -0.19132 -0.19516 2.36894 D2 -1.55224 0.00109 -0.00669 -0.10964 -0.11804 -1.67028 D3 0.42223 -0.01809 -0.00998 -0.18692 -0.19582 0.22640 D4 1.34122 0.03525 0.02783 0.37951 0.41649 1.75771 D5 -3.13735 -0.02730 -0.04673 -0.41698 -0.46583 2.68000 D6 -1.76735 0.01171 -0.01913 -0.02570 -0.04272 -1.81007 Item Value Threshold Converged? Maximum Force 0.059615 0.000450 NO RMS Force 0.021662 0.000300 NO Maximum Displacement 0.910851 0.001800 NO RMS Displacement 0.388218 0.001200 NO Predicted change in Energy=-4.347567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.465885 -1.859240 -0.879839 2 17 0 -2.412214 -3.850305 -1.228059 3 13 0 -3.266901 -1.837828 -0.897379 4 13 0 -0.464775 0.545238 -0.698196 5 17 0 -2.113478 -0.840054 0.832780 6 35 0 1.024560 1.128247 -2.519426 7 17 0 0.335622 2.017129 0.795409 8 35 0 -2.189451 -0.226874 -2.438582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.662036 0.000000 3 Al 2.199158 2.211312 0.000000 4 Al 5.552082 4.836742 3.683828 0.000000 5 Cl 3.900057 3.660316 2.306380 2.642186 0.000000 6 Br 7.330703 6.185873 5.463084 2.423818 4.995876 7 Cl 7.175666 6.787622 5.541155 2.244539 3.763373 8 Br 3.978609 3.826780 2.476163 2.568970 3.329200 6 7 8 6 Br 0.000000 7 Cl 3.500411 0.000000 8 Br 3.488948 4.676563 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 -3.999778 0.291952 -1.265431 2 17 0 -2.836953 -0.718655 2.056769 3 13 0 -2.276007 0.120873 0.089427 4 13 0 1.369234 0.652522 0.101794 5 17 0 -0.909684 1.944300 0.446733 6 35 0 3.049798 -1.091670 0.193427 7 17 0 2.777439 2.379278 -0.168813 8 35 0 -0.299494 -1.088359 -0.783806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6212555 0.2165275 0.1928855 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 1641.3126394114 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= 0.993808 -0.110134 -0.012220 0.008131 Ang= -12.76 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=33141631. 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) = -7469.08125993 A.U. after 14 cycles NFock= 14 Conv=0.75D-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 0.005742398 0.005721767 0.001462477 2 17 0.001050066 0.005473561 0.000742740 3 13 -0.009678119 -0.017230563 -0.005847832 4 13 0.014133951 0.017191369 -0.012323684 5 17 0.013138132 0.008573433 0.004220265 6 35 -0.005925881 -0.010139589 0.011331925 7 17 -0.013298257 -0.011453220 0.001392381 8 35 -0.005162289 0.001863241 -0.000978273 ------------------------------------------------------------------- Cartesian Forces: Max 0.017230563 RMS 0.009225663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070418219 RMS 0.018640675 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= -4.13D-02 DEPred=-4.35D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-01 DXNew= 5.0454D-01 2.2593D+00 Trust test= 9.50D-01 RLast= 7.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00415 0.03404 0.07456 0.08719 Eigenvalues --- 0.09513 0.13742 0.14272 0.16315 0.17088 Eigenvalues --- 0.17187 0.17661 0.23393 0.24225 0.24997 Eigenvalues --- 0.25000 0.28680 0.82789 RFO step: Lambda=-2.07834608D-02 EMin= 2.49171748D-03 Quartic linear search produced a step of 0.56408. Iteration 1 RMS(Cart)= 0.36933844 RMS(Int)= 0.08492996 Iteration 2 RMS(Cart)= 0.18920551 RMS(Int)= 0.02161561 Iteration 3 RMS(Cart)= 0.04774263 RMS(Int)= 0.00443501 Iteration 4 RMS(Cart)= 0.00095721 RMS(Int)= 0.00432764 Iteration 5 RMS(Cart)= 0.00000529 RMS(Int)= 0.00432764 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00432764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15581 -0.00579 -0.02880 -0.02096 -0.04977 4.10604 R2 4.17877 -0.00469 -0.02021 -0.01938 -0.03959 4.13919 R3 4.35843 0.01344 -0.01254 0.11649 0.10394 4.46237 R4 4.67927 -0.00575 0.04053 -0.00787 0.03265 4.71192 R5 4.58035 -0.01460 0.01459 -0.15393 -0.13934 4.44101 R6 4.24156 -0.01133 -0.00758 -0.04393 -0.05152 4.19005 R7 4.85465 -0.00447 0.05894 0.01819 0.07713 4.93177 A1 1.95930 0.01360 0.04542 0.03784 0.08180 2.04110 A2 2.09242 0.00947 0.02644 -0.01656 0.00740 2.09982 A3 2.03353 -0.00214 -0.00492 -0.00879 -0.01501 2.01852 A4 1.88873 0.00103 -0.02062 -0.01318 -0.03624 1.85249 A5 1.90798 0.00010 -0.01750 0.01633 -0.00213 1.90585 A6 1.53864 -0.03086 -0.04770 -0.02831 -0.07786 1.46078 A7 1.69427 0.00954 0.07941 0.02036 0.08743 1.78169 A8 1.54656 0.00205 0.05029 0.01772 0.05450 1.60107 A9 2.66227 -0.01298 0.06509 -0.08794 -0.02940 2.63286 A10 1.63684 -0.07042 -0.03515 -0.13090 -0.16605 1.47079 D1 2.36894 -0.01713 -0.11009 -0.12892 -0.23779 2.13115 D2 -1.67028 0.00020 -0.06659 -0.06834 -0.13623 -1.80651 D3 0.22640 -0.00977 -0.11046 -0.09113 -0.20150 0.02490 D4 1.75771 0.01710 0.23494 0.03663 0.27696 2.03467 D5 2.68000 -0.01373 -0.26277 -0.28473 -0.54791 2.13210 D6 -1.81007 0.00603 -0.02410 -0.24100 -0.26468 -2.07475 Item Value Threshold Converged? Maximum Force 0.070418 0.000450 NO RMS Force 0.018641 0.000300 NO Maximum Displacement 1.468252 0.001800 NO RMS Displacement 0.558590 0.001200 NO Predicted change in Energy=-2.747392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.280398 -1.779290 -0.479202 2 17 0 -2.288616 -3.729508 -1.517555 3 13 0 -3.162962 -1.798361 -0.966301 4 13 0 -0.805144 0.668351 -0.674936 5 17 0 -1.601289 -0.755445 0.465354 6 35 0 1.082022 0.351282 -2.039106 7 17 0 -0.081918 2.183939 0.772910 8 35 0 -2.414216 -0.064653 -2.594456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.719178 0.000000 3 Al 2.172824 2.190363 0.000000 4 Al 5.104621 4.717188 3.424743 0.000000 5 Cl 3.933992 3.639973 2.361384 1.990302 0.000000 6 Br 6.888615 5.318464 4.877680 2.350082 3.833708 7 Cl 6.655762 6.714507 5.326950 2.217278 3.323109 8 Br 3.953388 3.821865 2.493442 2.609783 3.240445 6 7 8 6 Br 0.000000 7 Cl 3.552579 0.000000 8 Br 3.564420 4.672787 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 -3.791738 1.241257 -0.467203 2 17 0 -2.515871 -1.564772 1.613818 3 13 0 -2.089476 0.103272 0.259747 4 13 0 1.267850 0.693759 -0.069736 5 17 0 -0.209410 1.214113 1.158367 6 35 0 2.606627 -1.214795 0.226884 7 17 0 2.746327 2.333774 0.132193 8 35 0 -0.469973 -0.647369 -1.481230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5817847 0.2490787 0.2248537 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 1702.5423028541 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. 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= 0.982163 -0.183991 -0.020791 0.032730 Ang= -21.68 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=33143564. 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) = -7469.06943943 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0035 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 0.001811335 0.004270198 0.003330978 2 17 -0.000044210 0.002594298 0.002387333 3 13 -0.005838254 -0.013206615 -0.018820702 4 13 0.070903489 0.078119498 -0.067098713 5 17 -0.038352576 -0.077675347 0.077872292 6 35 -0.003398248 -0.003599855 0.003831587 7 17 -0.012360595 0.003641326 -0.001743475 8 35 -0.012720942 0.005856496 0.000240699 ------------------------------------------------------------------- Cartesian Forces: Max 0.078119498 RMS 0.035480560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.570455700 RMS 0.156472780 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 4 3 DE= 1.18D-02 DEPred=-2.75D-02 R=-4.30D-01 Trust test=-4.30D-01 RLast= 8.12D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.47401. Iteration 1 RMS(Cart)= 0.23718024 RMS(Int)= 0.02121828 Iteration 2 RMS(Cart)= 0.04526230 RMS(Int)= 0.00100665 Iteration 3 RMS(Cart)= 0.00110233 RMS(Int)= 0.00015973 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00015973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10604 -0.00098 0.02359 0.00000 0.02359 4.12963 R2 4.13919 -0.00291 0.01876 0.00000 0.01876 4.15795 R3 4.46237 -0.01246 -0.04927 0.00000 -0.04927 4.41310 R4 4.71192 0.11345 -0.01548 0.00000 -0.01548 4.69644 R5 4.44101 -0.00447 0.06605 0.00000 0.06605 4.50706 R6 4.19005 -0.00268 0.02442 0.00000 0.02442 4.21447 R7 4.93177 0.00814 -0.03656 0.00000 -0.03656 4.89522 A1 2.04110 -0.03653 -0.03877 0.00000 -0.03854 2.00256 A2 2.09982 -0.12363 -0.00351 0.00000 -0.00310 2.09672 A3 2.01852 -0.04529 0.00712 0.00000 0.00734 2.02586 A4 1.85249 -0.08960 0.01718 0.00000 0.01743 1.86992 A5 1.90585 -0.02026 0.00101 0.00000 0.00117 1.90702 A6 1.46078 0.43394 0.03691 0.00000 0.03718 1.49796 A7 1.78169 0.01418 -0.04144 0.00000 -0.04154 1.74016 A8 1.60107 0.00985 -0.02583 0.00000 -0.02585 1.57521 A9 2.63286 -0.04227 0.01394 0.00000 0.01393 2.64679 A10 1.47079 0.57046 0.07871 0.00000 0.07871 1.54950 D1 2.13115 0.06494 0.11271 0.00000 0.11251 2.24366 D2 -1.80651 -0.05246 0.06457 0.00000 0.06465 -1.74186 D3 0.02490 -0.00333 0.09551 0.00000 0.09564 0.12054 D4 2.03467 0.00503 -0.13128 0.00000 -0.13143 1.90324 D5 2.13210 -0.00865 0.25971 0.00000 0.25954 2.39163 D6 -2.07475 0.00084 0.12546 0.00000 0.12564 -1.94911 Item Value Threshold Converged? Maximum Force 0.570456 0.000450 NO RMS Force 0.156473 0.000300 NO Maximum Displacement 0.705765 0.001800 NO RMS Displacement 0.270321 0.001200 NO Predicted change in Energy=-2.854794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.386946 -1.822583 -0.667262 2 17 0 -2.344886 -3.792675 -1.378443 3 13 0 -3.217565 -1.823116 -0.930607 4 13 0 -0.650653 0.618759 -0.683906 5 17 0 -1.843166 -0.807212 0.660823 6 35 0 1.103184 0.724756 -2.296732 7 17 0 0.097453 2.121625 0.784264 8 35 0 -2.309942 -0.143240 -2.521428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.693396 0.000000 3 Al 2.185307 2.200293 0.000000 4 Al 5.328499 4.776354 3.551429 0.000000 5 Cl 3.918311 3.650112 2.335312 2.294292 0.000000 6 Br 7.160021 5.756703 5.198733 2.385034 4.446913 7 Cl 6.909583 6.754352 5.430571 2.230200 3.515583 8 Br 3.965613 3.824397 2.485251 2.590437 3.284122 6 7 8 6 Br 0.000000 7 Cl 3.529202 0.000000 8 Br 3.528928 4.674693 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 -3.933135 0.823392 -0.937972 2 17 0 -2.661675 -1.184028 1.889541 3 13 0 -2.192304 0.116988 0.178301 4 13 0 1.311622 0.664244 -0.010555 5 17 0 -0.563448 1.630977 0.891286 6 35 0 2.851804 -1.140247 0.234470 7 17 0 2.740962 2.375747 -0.049733 8 35 0 -0.379150 -0.920882 -1.167721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6014809 0.2310522 0.2075066 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 1668.3526983436 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 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= 0.995658 -0.091479 -0.009487 0.014399 Ang= -10.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995427 0.093017 0.011578 -0.018408 Ang= 10.96 deg. Keep R1 ints in memory in canonical form, NReq=33142671. 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) = -7469.09313580 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.003745159 0.004873721 0.002380181 2 17 0.000337532 0.003984755 0.001725257 3 13 -0.007294522 -0.014437475 -0.013501078 4 13 0.033241705 0.018330050 -0.018876531 5 17 -0.000639523 -0.006702685 0.021399417 6 35 -0.006385941 -0.006282408 0.008056032 7 17 -0.013216583 -0.003652473 -0.000572708 8 35 -0.009787828 0.003886516 -0.000610570 ------------------------------------------------------------------- Cartesian Forces: Max 0.033241705 RMS 0.011639933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069574979 RMS 0.023348950 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 3 5 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.00526 0.02437 0.08062 0.08644 Eigenvalues --- 0.09573 0.13537 0.14129 0.16143 0.17088 Eigenvalues --- 0.17233 0.17815 0.23061 0.24367 0.24901 Eigenvalues --- 0.25015 0.31764 2.10194 RFO step: Lambda=-2.58793835D-02 EMin= 3.48704629D-03 Quartic linear search produced a step of -0.00838. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.23048074 RMS(Int)= 0.01954694 Iteration 2 RMS(Cart)= 0.02296260 RMS(Int)= 0.00130138 Iteration 3 RMS(Cart)= 0.00045726 RMS(Int)= 0.00126171 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126171 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12963 -0.00343 0.00022 -0.03181 -0.03159 4.09804 R2 4.15795 -0.00378 0.00017 -0.02844 -0.02827 4.12968 R3 4.41310 0.01129 -0.00046 0.09274 0.09228 4.50538 R4 4.69644 0.01739 -0.00014 0.05834 0.05820 4.75464 R5 4.50706 -0.01042 0.00061 -0.12964 -0.12902 4.37804 R6 4.21447 -0.00727 0.00023 -0.05680 -0.05658 4.15789 R7 4.89522 0.00312 -0.00034 -0.00625 -0.00659 4.88863 A1 2.00256 0.00096 -0.00036 0.04163 0.04136 2.04392 A2 2.09672 -0.02553 -0.00004 -0.03493 -0.03469 2.06203 A3 2.02586 -0.01175 0.00006 -0.03037 -0.03018 1.99568 A4 1.86992 -0.01604 0.00016 -0.03883 -0.03869 1.83123 A5 1.90702 -0.00183 0.00001 -0.00457 -0.00450 1.90252 A6 1.49796 0.06821 0.00034 0.06830 0.06876 1.56672 A7 1.74016 0.01187 -0.00038 0.09507 0.09852 1.83867 A8 1.57521 0.00486 -0.00024 0.05953 0.06291 1.63812 A9 2.64679 -0.02936 0.00013 -0.07345 -0.07107 2.57572 A10 1.54950 0.06957 0.00073 -0.01001 -0.00928 1.54022 D1 2.24366 0.00342 0.00105 -0.14169 -0.14082 2.10285 D2 -1.74186 -0.00757 0.00060 -0.11385 -0.11333 -1.85519 D3 0.12054 -0.00123 0.00089 -0.13170 -0.13056 -0.01002 D4 1.90324 0.01085 -0.00122 0.26628 0.26465 2.16789 D5 2.39163 -0.01206 0.00242 -0.14759 -0.14386 2.24778 D6 -1.94911 0.00270 0.00116 0.12933 0.12919 -1.81993 Item Value Threshold Converged? Maximum Force 0.069575 0.000450 NO RMS Force 0.023349 0.000300 NO Maximum Displacement 0.555392 0.001800 NO RMS Displacement 0.235275 0.001200 NO Predicted change in Energy=-1.473904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.294036 -1.658724 -0.508662 2 17 0 -2.427422 -3.802306 -1.501105 3 13 0 -3.175977 -1.826554 -0.942757 4 13 0 -0.686378 0.702085 -0.761798 5 17 0 -1.627808 -1.019827 0.680973 6 35 0 1.172713 0.564989 -2.137427 7 17 0 -0.196447 2.246059 0.727249 8 35 0 -2.317165 -0.129408 -2.589765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.714480 0.000000 3 Al 2.168589 2.185334 0.000000 4 Al 5.183435 4.885421 3.553148 0.000000 5 Cl 3.907000 3.625332 2.384143 2.435746 0.000000 6 Br 7.029696 5.695537 5.104686 2.316759 4.277609 7 Cl 6.539130 6.820962 5.315327 2.200262 3.566083 8 Br 3.941010 3.832429 2.516048 2.586950 3.459160 6 7 8 6 Br 0.000000 7 Cl 3.592626 0.000000 8 Br 3.586927 4.598138 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 -3.760216 1.145106 -0.791779 2 17 0 -2.719764 -1.487571 1.613181 3 13 0 -2.152656 0.083036 0.203478 4 13 0 1.347086 0.632310 -0.070319 5 17 0 -0.496154 1.363099 1.344345 6 35 0 2.803612 -1.137222 0.268296 7 17 0 2.606848 2.436091 -0.047423 8 35 0 -0.382175 -0.807458 -1.346655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5707507 0.2371928 0.2137547 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 1665.9808756403 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= 0.998233 -0.059281 0.003068 0.002506 Ang= -6.81 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=33142625. 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) = -7469.10680515 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.000596511 0.004318355 0.002162638 2 17 0.000458434 0.000529744 -0.000378168 3 13 0.002300118 -0.008528424 -0.005342529 4 13 0.014356992 -0.000480256 -0.002345122 5 17 0.000774154 0.003733404 -0.003456892 6 35 0.002040175 -0.005056388 0.001037212 7 17 -0.011520529 0.000979895 -0.000506077 8 35 -0.007812832 0.004503670 0.008828938 ------------------------------------------------------------------- Cartesian Forces: Max 0.014356992 RMS 0.005374480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035496435 RMS 0.010539902 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 5 6 DE= -1.37D-02 DEPred=-1.47D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 4.2426D-01 1.4059D+00 Trust test= 9.27D-01 RLast= 4.69D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00586 0.02410 0.08461 0.08885 Eigenvalues --- 0.09947 0.13745 0.15064 0.16269 0.17084 Eigenvalues --- 0.17376 0.17669 0.21149 0.24318 0.24765 Eigenvalues --- 0.25023 0.31645 3.61142 RFO step: Lambda=-1.69332539D-02 EMin= 3.71448985D-03 Quartic linear search produced a step of 0.56720. Iteration 1 RMS(Cart)= 0.35793243 RMS(Int)= 0.06189295 Iteration 2 RMS(Cart)= 0.15784796 RMS(Int)= 0.01138449 Iteration 3 RMS(Cart)= 0.00973704 RMS(Int)= 0.00447839 Iteration 4 RMS(Cart)= 0.00001753 RMS(Int)= 0.00447839 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00447839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09804 0.00135 -0.01792 0.01171 -0.00621 4.09183 R2 4.12968 -0.00023 -0.01603 -0.00073 -0.01677 4.11291 R3 4.50538 -0.00059 0.05234 -0.00758 0.04476 4.55014 R4 4.75464 -0.00563 0.03301 -0.02497 0.00804 4.76268 R5 4.37804 0.00132 -0.07318 0.00922 -0.06396 4.31407 R6 4.15789 -0.00222 -0.03209 -0.02730 -0.05939 4.09850 R7 4.88863 0.00033 -0.00374 -0.03241 -0.03615 4.85248 A1 2.04392 0.00805 0.02346 0.03900 0.06249 2.10641 A2 2.06203 0.00105 -0.01968 -0.03364 -0.05348 2.00855 A3 1.99568 -0.00297 -0.01712 -0.02360 -0.04073 1.95495 A4 1.83123 0.00556 -0.02194 0.00916 -0.01297 1.81826 A5 1.90252 0.00284 -0.00255 0.01581 0.01325 1.91577 A6 1.56672 -0.02038 0.03900 -0.01805 0.02082 1.58754 A7 1.83867 0.01439 0.05588 0.10356 0.17230 2.01097 A8 1.63812 0.01123 0.03568 0.07976 0.12761 1.76573 A9 2.57572 -0.03550 -0.04031 -0.19377 -0.22375 2.35197 A10 1.54022 -0.01022 -0.00526 0.03279 0.02752 1.56775 D1 2.10285 -0.01098 -0.07987 -0.15501 -0.23471 1.86814 D2 -1.85519 0.00045 -0.06428 -0.10596 -0.17044 -2.02563 D3 -0.01002 -0.00065 -0.07405 -0.10120 -0.17523 -0.18524 D4 2.16789 0.00651 0.15011 0.13089 0.27949 2.44738 D5 2.24778 -0.01109 -0.08160 -0.34231 -0.41951 1.82826 D6 -1.81993 -0.00096 0.07327 -0.19330 -0.12442 -1.94435 Item Value Threshold Converged? Maximum Force 0.035496 0.000450 NO RMS Force 0.010540 0.000300 NO Maximum Displacement 0.930158 0.001800 NO RMS Displacement 0.478978 0.001200 NO Predicted change in Energy=-1.417739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.078274 -1.501869 -0.169781 2 17 0 -2.578238 -3.794390 -1.822076 3 13 0 -3.103273 -1.855642 -0.983878 4 13 0 -0.743442 0.846352 -0.792665 5 17 0 -1.279676 -1.342188 0.502224 6 35 0 1.245909 0.120176 -1.645208 7 17 0 -0.625891 2.627664 0.438979 8 35 0 -2.389637 -0.023789 -2.560885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.773051 0.000000 3 Al 2.165303 2.176460 0.000000 4 Al 4.969194 5.095355 3.592511 0.000000 5 Cl 3.860886 3.619658 2.407829 2.598844 0.000000 6 Br 6.693519 5.475326 4.822510 2.282910 3.623334 7 Cl 6.103060 7.082853 5.316200 2.168834 4.023824 8 Br 3.889841 3.846925 2.520300 2.567821 3.514658 6 7 8 6 Br 0.000000 7 Cl 3.759651 0.000000 8 Br 3.751850 4.374950 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 -3.403773 1.696278 0.254338 2 17 0 -2.864484 -2.032168 0.463545 3 13 0 -2.076118 -0.014238 0.255176 4 13 0 1.446198 0.644685 -0.000262 5 17 0 -0.282435 0.086670 1.858348 6 35 0 2.556950 -1.346015 0.122303 7 17 0 2.656868 2.403433 0.380425 8 35 0 -0.431694 0.065517 -1.653075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5292362 0.2528299 0.2249957 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 1672.6770587363 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= 1.31D-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= 0.972377 -0.231666 -0.002879 0.028394 Ang= -27.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33142998. 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) = -7469.11659623 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 -0.002017271 0.002946803 0.001677205 2 17 -0.001216610 -0.000806219 -0.002215133 3 13 0.010127335 -0.006881179 0.002931779 4 13 0.006652934 -0.019258024 0.001122720 5 17 -0.009645630 0.014150019 -0.005050524 6 35 0.007166379 0.000053587 -0.005564247 7 17 -0.009647424 0.000935190 0.000154916 8 35 -0.001419712 0.008859823 0.006943284 ------------------------------------------------------------------- Cartesian Forces: Max 0.019258024 RMS 0.007133512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042112739 RMS 0.016925063 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 6 7 DE= -9.79D-03 DEPred=-1.42D-02 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-01 DXNew= 7.1352D-01 2.1250D+00 Trust test= 6.91D-01 RLast= 7.08D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.00716 0.05361 0.08301 0.09184 Eigenvalues --- 0.09604 0.11877 0.15176 0.16213 0.16981 Eigenvalues --- 0.17177 0.17475 0.20331 0.24107 0.24323 Eigenvalues --- 0.24998 0.31129 3.59051 RFO step: Lambda=-2.37965454D-02 EMin= 4.04929629D-03 Quartic linear search produced a step of -0.18616. Iteration 1 RMS(Cart)= 0.19651120 RMS(Int)= 0.04524377 Iteration 2 RMS(Cart)= 0.09294862 RMS(Int)= 0.00385972 Iteration 3 RMS(Cart)= 0.00309225 RMS(Int)= 0.00184654 Iteration 4 RMS(Cart)= 0.00000392 RMS(Int)= 0.00184654 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00184654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09183 0.00295 0.00116 -0.00877 -0.00762 4.08421 R2 4.11291 0.00128 0.00312 -0.02364 -0.02052 4.09239 R3 4.55014 -0.00740 -0.00833 0.00573 -0.00261 4.54753 R4 4.76268 -0.00772 -0.00150 0.02781 0.02632 4.78899 R5 4.31407 0.00831 0.01191 0.01240 0.02431 4.33838 R6 4.09850 0.00033 0.01106 -0.05271 -0.04165 4.05685 R7 4.85248 -0.00647 0.00673 0.00759 0.01432 4.86680 A1 2.10641 0.00704 -0.01163 0.10505 0.09261 2.19902 A2 2.00855 -0.00462 0.00995 -0.10454 -0.09770 1.91086 A3 1.95495 -0.00347 0.00758 -0.06525 -0.05852 1.89642 A4 1.81826 0.02715 0.00241 0.04702 0.04859 1.86685 A5 1.91577 0.00385 -0.00247 0.01983 0.01673 1.93249 A6 1.58754 -0.04055 -0.00388 -0.03631 -0.04153 1.54602 A7 2.01097 0.01082 -0.03208 0.23638 0.20384 2.21481 A8 1.76573 0.00842 -0.02376 0.16992 0.14404 1.90977 A9 2.35197 -0.02483 0.04165 -0.29138 -0.25126 2.10070 A10 1.56775 -0.04211 -0.00512 0.03752 0.03240 1.60015 D1 1.86814 0.00170 0.04369 0.12693 0.17302 2.04116 D2 -2.02563 0.01229 0.03173 0.23531 0.26678 -1.75885 D3 -0.18524 0.02646 0.03262 0.27418 0.30466 0.11942 D4 2.44738 -0.00484 -0.05203 0.34412 0.29589 2.74327 D5 1.82826 0.01530 0.07810 -0.14317 -0.06105 1.76722 D6 -1.94435 0.01356 0.02316 0.21571 0.23484 -1.70951 Item Value Threshold Converged? Maximum Force 0.042113 0.000450 NO RMS Force 0.016925 0.000300 NO Maximum Displacement 0.558307 0.001800 NO RMS Displacement 0.273469 0.001200 NO Predicted change in Energy=-1.820238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.110327 -1.514237 -0.181602 2 17 0 -2.376579 -3.710567 -1.783217 3 13 0 -3.125574 -1.848922 -0.968899 4 13 0 -0.556105 0.765319 -0.929036 5 17 0 -1.491347 -1.067727 0.615411 6 35 0 1.418174 0.021856 -1.834609 7 17 0 -0.801247 2.332221 0.517837 8 35 0 -2.509517 0.098370 -2.469176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.855180 0.000000 3 Al 2.161271 2.165602 0.000000 4 Al 5.147424 4.906864 3.665791 0.000000 5 Cl 3.732509 3.677181 2.406451 2.572946 0.000000 6 Br 6.907485 5.322948 4.989480 2.295774 3.956653 7 Cl 5.818301 6.655210 5.009475 2.146792 3.470648 8 Br 3.820695 3.872495 2.534227 2.575397 3.451250 6 7 8 6 Br 0.000000 7 Cl 3.974622 0.000000 8 Br 3.979357 4.102502 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 -3.633717 1.247083 0.188706 2 17 0 -2.369452 -2.372548 0.591592 3 13 0 -2.078429 -0.251755 0.263918 4 13 0 1.470139 0.617633 -0.035841 5 17 0 -0.348736 0.461620 1.777279 6 35 0 2.809519 -1.241251 0.109719 7 17 0 2.009926 2.636841 0.454204 8 35 0 -0.474622 0.147041 -1.657298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5121538 0.2566106 0.2240701 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 1666.2553791283 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= 0.998152 0.007486 -0.000472 -0.060294 Ang= 6.97 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=33143199. 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) = -7469.12341102 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 -0.004302062 -0.000569138 0.000500847 2 17 -0.000690945 -0.002763123 -0.002517365 3 13 0.009638094 0.005393855 0.007175912 4 13 -0.007088055 -0.020264946 0.003967362 5 17 0.001201903 0.000187102 -0.010049040 6 35 -0.003874257 0.001360039 0.000171820 7 17 -0.001076676 0.011015624 -0.000509366 8 35 0.006191997 0.005640588 0.001259831 ------------------------------------------------------------------- Cartesian Forces: Max 0.020264946 RMS 0.006446961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034345000 RMS 0.011256501 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 7 8 DE= -6.81D-03 DEPred=-1.82D-02 R= 3.74D-01 Trust test= 3.74D-01 RLast= 7.05D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.01813 0.05880 0.07998 0.09177 Eigenvalues --- 0.10247 0.10896 0.14141 0.15405 0.16103 Eigenvalues --- 0.17094 0.17353 0.21578 0.24272 0.24589 Eigenvalues --- 0.25077 0.31054 3.31286 RFO step: Lambda=-7.63884878D-03 EMin= 4.55830067D-03 Quartic linear search produced a step of -0.31422. Iteration 1 RMS(Cart)= 0.13794509 RMS(Int)= 0.05279183 Iteration 2 RMS(Cart)= 0.10209679 RMS(Int)= 0.00858523 Iteration 3 RMS(Cart)= 0.00664231 RMS(Int)= 0.00574795 Iteration 4 RMS(Cart)= 0.00000740 RMS(Int)= 0.00574794 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00574794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08421 0.00404 0.00239 0.03236 0.03475 4.11896 R2 4.09239 0.00308 0.00645 0.01940 0.02585 4.11824 R3 4.54753 -0.00574 0.00082 -0.07666 -0.07585 4.47169 R4 4.78899 -0.00604 -0.00827 0.01072 0.00245 4.79145 R5 4.33838 -0.00384 -0.00764 0.04982 0.04218 4.38057 R6 4.05685 0.00782 0.01309 0.03076 0.04385 4.10070 R7 4.86680 -0.00900 -0.00450 -0.11856 -0.12306 4.74373 A1 2.19902 -0.00046 -0.02910 -0.00825 -0.03760 2.16142 A2 1.91086 0.01350 0.03070 -0.03802 -0.00654 1.90432 A3 1.89642 0.00301 0.01839 -0.02164 -0.00334 1.89308 A4 1.86685 0.00235 -0.01527 0.07381 0.05866 1.92551 A5 1.93249 -0.00139 -0.00526 0.00155 -0.00385 1.92864 A6 1.54602 -0.02438 0.01305 -0.00466 0.00869 1.55471 A7 2.21481 0.00194 -0.06405 0.02805 -0.05160 2.16322 A8 1.90977 0.00073 -0.04526 0.00560 -0.05559 1.85418 A9 2.10070 -0.00572 0.07895 -0.11209 -0.04686 2.05384 A10 1.60015 -0.03435 -0.01018 -0.00690 -0.01708 1.58307 D1 2.04116 -0.00698 -0.05437 0.10153 0.04625 2.08740 D2 -1.75885 -0.00593 -0.08383 0.06802 -0.01552 -1.77437 D3 0.11942 -0.01303 -0.09573 0.14557 0.05047 0.16989 D4 2.74327 -0.01008 -0.09297 -0.26088 -0.34887 2.39440 D5 1.76722 -0.00755 0.01918 -0.10654 -0.09225 1.67497 D6 -1.70951 -0.01548 -0.07379 -0.31580 -0.38470 -2.09421 Item Value Threshold Converged? Maximum Force 0.034345 0.000450 NO RMS Force 0.011257 0.000300 NO Maximum Displacement 0.558237 0.001800 NO RMS Displacement 0.232766 0.001200 NO Predicted change in Energy=-7.042800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.107361 -1.661245 -0.199121 2 17 0 -2.331426 -3.657909 -1.959284 3 13 0 -3.077169 -1.867784 -0.965010 4 13 0 -0.607365 0.730680 -0.778917 5 17 0 -1.547482 -1.150140 0.691640 6 35 0 1.293562 -0.145018 -1.775513 7 17 0 -0.659268 2.627627 0.273595 8 35 0 -2.516012 0.200101 -2.320681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.845862 0.000000 3 Al 2.179661 2.179280 0.000000 4 Al 5.129078 4.860593 3.589789 0.000000 5 Cl 3.705054 3.732408 2.366315 2.565900 0.000000 6 Br 6.764302 5.051209 4.767403 2.318097 3.894694 7 Cl 6.197049 6.876759 5.252533 2.169996 3.903230 8 Br 3.831543 3.879293 2.535526 2.510276 3.440244 6 7 8 6 Br 0.000000 7 Cl 3.962316 0.000000 8 Br 3.863828 4.008822 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 -3.625515 1.290367 0.326864 2 17 0 -2.414277 -2.355936 0.159444 3 13 0 -2.046324 -0.209414 0.238897 4 13 0 1.452335 0.589329 0.149586 5 17 0 -0.416253 0.284774 1.881484 6 35 0 2.553542 -1.448184 0.052325 7 17 0 2.452478 2.495214 0.425620 8 35 0 -0.388328 0.474355 -1.553419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5089266 0.2654964 0.2253840 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 1673.9788941807 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= 0.998017 -0.054130 0.005029 0.031725 Ang= -7.22 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=33143470. 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) = -7469.12840585 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.000296763 -0.000866272 -0.000847466 2 17 -0.000717047 0.001099283 0.000205975 3 13 -0.000197176 0.000115182 0.002180242 4 13 0.002829736 -0.011881254 0.000820226 5 17 0.005953805 0.007261709 -0.004676743 6 35 -0.005679148 0.001867113 0.004067604 7 17 -0.002361914 -0.000832672 -0.000199921 8 35 -0.000125019 0.003236911 -0.001549917 ------------------------------------------------------------------- Cartesian Forces: Max 0.011881254 RMS 0.003761180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059059346 RMS 0.015318332 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 8 9 DE= -4.99D-03 DEPred=-7.04D-03 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 1.2000D+00 1.7046D+00 Trust test= 7.09D-01 RLast= 5.68D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.03182 0.05425 0.08463 0.09101 Eigenvalues --- 0.09440 0.10929 0.14388 0.15564 0.16273 Eigenvalues --- 0.17095 0.17357 0.19157 0.23259 0.24250 Eigenvalues --- 0.24974 0.31919 3.20141 RFO step: Lambda=-3.78784836D-03 EMin= 5.56520606D-03 Quartic linear search produced a step of -0.10125. Iteration 1 RMS(Cart)= 0.18049646 RMS(Int)= 0.00782296 Iteration 2 RMS(Cart)= 0.01013015 RMS(Int)= 0.00063157 Iteration 3 RMS(Cart)= 0.00003566 RMS(Int)= 0.00063126 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11896 -0.00066 -0.00352 -0.00292 -0.00644 4.11252 R2 4.11824 -0.00124 -0.00262 -0.00642 -0.00904 4.10921 R3 4.47169 0.00278 0.00768 -0.00937 -0.00169 4.46999 R4 4.79145 -0.00907 -0.00025 0.03906 0.03882 4.83027 R5 4.38057 -0.00711 -0.00427 -0.06651 -0.07078 4.30979 R6 4.10070 -0.00077 -0.00444 0.02354 0.01910 4.11980 R7 4.74373 -0.00338 0.01246 -0.01128 0.00118 4.74491 A1 2.16142 0.00212 0.00381 -0.00450 -0.00070 2.16072 A2 1.90432 0.01220 0.00066 0.01512 0.01577 1.92010 A3 1.89308 0.00433 0.00034 -0.00159 -0.00125 1.89183 A4 1.92551 0.00557 -0.00594 0.00402 -0.00194 1.92356 A5 1.92864 0.00122 0.00039 -0.00920 -0.00882 1.91983 A6 1.55471 -0.03729 -0.00088 -0.00339 -0.00428 1.55043 A7 2.16322 0.00332 0.00522 0.00421 0.01109 2.17431 A8 1.85418 0.00369 0.00563 0.00238 0.00982 1.86400 A9 2.05384 -0.00650 0.00474 -0.01551 -0.00921 2.04463 A10 1.58307 -0.05906 0.00173 -0.03090 -0.02917 1.55390 D1 2.08740 -0.00620 -0.00468 -0.12565 -0.13033 1.95708 D2 -1.77437 0.00205 0.00157 -0.14212 -0.14057 -1.91495 D3 0.16989 -0.00655 -0.00511 -0.14032 -0.14542 0.02447 D4 2.39440 0.00195 0.03532 -0.01326 0.02138 2.41579 D5 1.67497 -0.00117 0.00934 0.07300 0.08271 1.75768 D6 -2.09421 0.00121 0.03895 0.06417 0.10276 -1.99146 Item Value Threshold Converged? Maximum Force 0.059059 0.000450 NO RMS Force 0.015318 0.000300 NO Maximum Displacement 0.363671 0.001800 NO RMS Displacement 0.182001 0.001200 NO Predicted change in Energy=-2.057166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.028889 -1.498776 -0.108331 2 17 0 -2.502877 -3.721880 -1.954057 3 13 0 -3.062731 -1.868000 -0.965051 4 13 0 -0.628626 0.713524 -0.786079 5 17 0 -1.378591 -1.215749 0.562512 6 35 0 1.334523 -0.044918 -1.664791 7 17 0 -0.851715 2.582834 0.313359 8 35 0 -2.433616 0.129277 -2.430853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.837920 0.000000 3 Al 2.176252 2.174498 0.000000 4 Al 4.971511 4.954775 3.552628 0.000000 5 Cl 3.722205 3.725296 2.365419 2.470474 0.000000 6 Br 6.710386 5.322533 4.811351 2.280641 3.700366 7 Cl 5.855438 6.900502 5.131554 2.180104 3.843034 8 Br 3.844490 3.881177 2.556066 2.510899 3.447087 6 7 8 6 Br 0.000000 7 Cl 3.949404 0.000000 8 Br 3.849164 4.006627 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 -3.461723 1.462821 0.404269 2 17 0 -2.633151 -2.277794 0.178668 3 13 0 -2.047536 -0.185399 0.264575 4 13 0 1.420877 0.570272 0.122313 5 17 0 -0.301559 0.110870 1.832694 6 35 0 2.611632 -1.374713 0.100911 7 17 0 2.291638 2.551264 0.387455 8 35 0 -0.385115 0.334567 -1.606112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5120308 0.2657430 0.2279385 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 1681.0522256790 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 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= 0.999951 0.008955 -0.003159 0.002741 Ang= 1.13 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=33143307. 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) = -7469.12997882 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.000075659 -0.000602781 -0.000031867 2 17 -0.000401164 0.000068335 0.000026737 3 13 0.000211630 0.001558931 -0.001506767 4 13 -0.001104199 -0.003090089 0.003347935 5 17 0.000385004 0.003655629 0.001301084 6 35 0.003901266 0.000051708 -0.002306126 7 17 -0.001973248 -0.002830910 -0.001837113 8 35 -0.000943629 0.001189177 0.001006117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901266 RMS 0.001843947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015107719 RMS 0.004811950 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 7 8 9 10 DE= -1.57D-03 DEPred=-2.06D-03 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.0182D+00 8.7085D-01 Trust test= 7.65D-01 RLast= 2.90D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00612 0.03046 0.04965 0.08220 0.09130 Eigenvalues --- 0.09838 0.12835 0.13858 0.15369 0.16441 Eigenvalues --- 0.17100 0.17687 0.21937 0.23373 0.24222 Eigenvalues --- 0.24992 0.31412 2.39682 RFO step: Lambda=-1.59485639D-03 EMin= 6.11605390D-03 Quartic linear search produced a step of -0.14222. Iteration 1 RMS(Cart)= 0.07779716 RMS(Int)= 0.00241689 Iteration 2 RMS(Cart)= 0.00341443 RMS(Int)= 0.00034872 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00034872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11252 -0.00005 0.00092 0.00310 0.00401 4.11653 R2 4.10921 -0.00017 0.00129 -0.00219 -0.00091 4.10830 R3 4.46999 0.00212 0.00024 -0.00696 -0.00672 4.46328 R4 4.83027 -0.00381 -0.00552 0.00954 0.00402 4.83429 R5 4.30979 0.00423 0.01007 0.02392 0.03398 4.34377 R6 4.11980 -0.00315 -0.00272 0.00540 0.00268 4.12248 R7 4.74491 -0.00129 -0.00017 -0.01511 -0.01527 4.72964 A1 2.16072 -0.00045 0.00010 -0.00249 -0.00241 2.15832 A2 1.92010 -0.00096 -0.00224 -0.01209 -0.01435 1.90574 A3 1.89183 0.00171 0.00018 -0.00372 -0.00356 1.88827 A4 1.92356 0.00481 0.00028 0.02516 0.02544 1.94900 A5 1.91983 0.00077 0.00125 -0.00350 -0.00226 1.91757 A6 1.55043 -0.00826 0.00061 -0.00450 -0.00390 1.54653 A7 2.17431 0.00161 -0.00158 0.01603 0.01347 2.18778 A8 1.86400 0.00307 -0.00140 0.01190 0.00966 1.87366 A9 2.04463 -0.00646 0.00131 -0.06967 -0.06912 1.97551 A10 1.55390 -0.01511 0.00415 -0.01802 -0.01387 1.54003 D1 1.95708 0.00185 0.01854 -0.03252 -0.01398 1.94310 D2 -1.91495 0.00348 0.01999 -0.04258 -0.02258 -1.93752 D3 0.02447 0.00557 0.02068 -0.01777 0.00289 0.02736 D4 2.41579 -0.00190 -0.00304 -0.06436 -0.06725 2.34854 D5 1.75768 0.00592 -0.01176 0.09613 0.08386 1.84153 D6 -1.99146 0.00456 -0.01461 0.05089 0.03679 -1.95466 Item Value Threshold Converged? Maximum Force 0.015108 0.000450 NO RMS Force 0.004812 0.000300 NO Maximum Displacement 0.209069 0.001800 NO RMS Displacement 0.079769 0.001200 NO Predicted change in Energy=-8.692839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.010033 -1.438749 -0.089516 2 17 0 -2.560464 -3.728619 -1.954431 3 13 0 -3.056940 -1.862120 -0.956409 4 13 0 -0.601176 0.657827 -0.773044 5 17 0 -1.373701 -1.213874 0.568349 6 35 0 1.405357 0.024648 -1.698560 7 17 0 -0.962349 2.519716 0.304903 8 35 0 -2.393216 0.117485 -2.434583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.836899 0.000000 3 Al 2.178375 2.174018 0.000000 4 Al 4.929591 4.947261 3.523426 0.000000 5 Cl 3.702197 3.754566 2.361864 2.428867 0.000000 6 Br 6.774052 5.466280 4.901303 2.298623 3.794203 7 Cl 5.675275 6.833758 5.017838 2.181524 3.765409 8 Br 3.843037 3.879565 2.558195 2.502816 3.439408 6 7 8 6 Br 0.000000 7 Cl 3.980611 0.000000 8 Br 3.870337 3.914445 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 -3.465592 1.432096 0.342703 2 17 0 -2.642591 -2.313122 0.209251 3 13 0 -2.050325 -0.222073 0.264835 4 13 0 1.383209 0.561952 0.161482 5 17 0 -0.328043 0.155059 1.836431 6 35 0 2.728583 -1.301446 0.124237 7 17 0 2.083656 2.621353 0.326660 8 35 0 -0.366691 0.254590 -1.601319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151989 0.2637636 0.2265491 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 1679.5605276825 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= 0.999812 0.013217 0.003128 -0.013806 Ang= 2.22 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=33143351. 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) = -7469.13081339 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 0.000423060 -0.000980081 -0.000120133 2 17 0.000122151 0.000062136 0.000584334 3 13 -0.002497804 0.002434169 -0.003225483 4 13 0.002510358 0.000961266 0.000064847 5 17 0.002739209 0.000443609 0.002483106 6 35 -0.001366540 0.000418719 0.001330618 7 17 -0.000185208 -0.002432626 -0.001256428 8 35 -0.001745227 -0.000907192 0.000139137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225483 RMS 0.001586534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003914195 RMS 0.001713733 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 7 8 9 10 11 DE= -8.35D-04 DEPred=-8.69D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.0182D+00 4.3713D-01 Trust test= 9.60D-01 RLast= 1.46D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.03500 0.04762 0.08284 0.09213 Eigenvalues --- 0.09432 0.12401 0.13790 0.15589 0.16641 Eigenvalues --- 0.17100 0.17791 0.21956 0.22978 0.24591 Eigenvalues --- 0.24761 0.29312 2.30556 RFO step: Lambda=-5.37840188D-04 EMin= 7.51632989D-03 Quartic linear search produced a step of -0.00976. Iteration 1 RMS(Cart)= 0.07517339 RMS(Int)= 0.00156732 Iteration 2 RMS(Cart)= 0.00196279 RMS(Int)= 0.00005119 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00005119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11653 -0.00062 -0.00004 -0.00241 -0.00245 4.11409 R2 4.10830 -0.00029 0.00001 -0.00364 -0.00363 4.10467 R3 4.46328 0.00368 0.00007 0.02145 0.02151 4.48479 R4 4.83429 -0.00188 -0.00004 -0.01013 -0.01017 4.82412 R5 4.34377 -0.00184 -0.00033 -0.01845 -0.01878 4.32499 R6 4.12248 -0.00267 -0.00003 -0.01860 -0.01862 4.10386 R7 4.72964 0.00055 0.00015 -0.01245 -0.01230 4.71734 A1 2.15832 -0.00145 0.00002 -0.00054 -0.00052 2.15779 A2 1.90574 -0.00014 0.00014 -0.00394 -0.00382 1.90192 A3 1.88827 0.00239 0.00003 0.00334 0.00337 1.89164 A4 1.94900 -0.00162 -0.00025 -0.00568 -0.00594 1.94306 A5 1.91757 0.00045 0.00002 -0.00087 -0.00085 1.91671 A6 1.54653 0.00148 0.00004 0.01185 0.01187 1.55840 A7 2.18778 0.00046 -0.00013 0.03604 0.03604 2.22382 A8 1.87366 0.00195 -0.00009 0.03372 0.03370 1.90736 A9 1.97551 -0.00217 0.00067 -0.05039 -0.04963 1.92588 A10 1.54003 -0.00391 0.00014 -0.01377 -0.01364 1.52639 D1 1.94310 0.00038 0.00014 0.04856 0.04872 1.99181 D2 -1.93752 0.00092 0.00022 0.05004 0.05026 -1.88726 D3 0.02736 -0.00020 -0.00003 0.04838 0.04834 0.07570 D4 2.34854 0.00101 0.00066 0.03567 0.03636 2.38490 D5 1.84153 -0.00006 -0.00082 -0.07245 -0.07315 1.76838 D6 -1.95466 0.00049 -0.00036 -0.03395 -0.03443 -1.98909 Item Value Threshold Converged? Maximum Force 0.003914 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.203818 0.001800 NO RMS Displacement 0.075118 0.001200 NO Predicted change in Energy=-2.746227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.006152 -1.489177 -0.078857 2 17 0 -2.494594 -3.671519 -1.982901 3 13 0 -3.045178 -1.837198 -0.958143 4 13 0 -0.599805 0.647634 -0.789537 5 17 0 -1.375480 -1.182066 0.595952 6 35 0 1.382334 -0.083208 -1.669918 7 17 0 -0.970594 2.514554 0.256058 8 35 0 -2.443053 0.177293 -2.405946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.833526 0.000000 3 Al 2.177081 2.172097 0.000000 4 Al 4.948426 4.865123 3.490367 0.000000 5 Cl 3.705599 3.755033 2.373247 2.422613 0.000000 6 Br 6.732086 5.291928 4.815181 2.288685 3.734594 7 Cl 5.694538 6.753000 4.971512 2.171669 3.734228 8 Br 3.842127 3.872335 2.552814 2.496309 3.463951 6 7 8 6 Br 0.000000 7 Cl 3.999253 0.000000 8 Br 3.904252 3.836299 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 -3.499664 1.318544 0.452926 2 17 0 -2.505387 -2.365977 0.090103 3 13 0 -2.010677 -0.257506 0.256286 4 13 0 1.381356 0.559408 0.159196 5 17 0 -0.290839 0.102498 1.851546 6 35 0 2.682609 -1.322359 0.097813 7 17 0 2.044633 2.615776 0.377278 8 35 0 -0.383965 0.398673 -1.598463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5089609 0.2697016 0.2304176 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 1685.6760593192 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= 0.999708 -0.023348 -0.002224 -0.005881 Ang= -2.77 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=33143621. 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) = -7469.13090230 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000140808 -0.000837043 -0.000124895 2 17 0.000325607 -0.000457962 0.000186589 3 13 -0.002368134 0.002239919 -0.001444608 4 13 0.001286803 0.000302169 0.001456175 5 17 0.000373097 -0.000277858 0.000980101 6 35 0.000433397 0.000792509 -0.000793422 7 17 0.000633439 0.000450727 0.000252219 8 35 -0.000825017 -0.002212462 -0.000512159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368134 RMS 0.001056622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007633556 RMS 0.002075262 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 8 9 10 11 12 DE= -8.89D-05 DEPred=-2.75D-04 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.48D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 0 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00894 0.03621 0.06844 0.07766 0.08658 Eigenvalues --- 0.09673 0.11762 0.14186 0.15628 0.16644 Eigenvalues --- 0.17121 0.17577 0.20696 0.23162 0.24194 Eigenvalues --- 0.24829 0.32447 2.29806 RFO step: Lambda=-1.90260944D-04 EMin= 8.93907977D-03 Quartic linear search produced a step of -0.40122. Iteration 1 RMS(Cart)= 0.03828486 RMS(Int)= 0.00047800 Iteration 2 RMS(Cart)= 0.00051472 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11409 -0.00031 0.00098 -0.00212 -0.00114 4.11294 R2 4.10467 0.00038 0.00146 0.00071 0.00216 4.10683 R3 4.48479 0.00083 -0.00863 0.01428 0.00565 4.49044 R4 4.82412 -0.00039 0.00408 -0.01738 -0.01330 4.81082 R5 4.32499 0.00043 0.00754 -0.00781 -0.00027 4.32471 R6 4.10386 0.00040 0.00747 -0.00417 0.00331 4.10717 R7 4.71734 0.00262 0.00493 0.01804 0.02297 4.74031 A1 2.15779 -0.00134 0.00021 -0.00677 -0.00657 2.15122 A2 1.90192 -0.00066 0.00153 0.00518 0.00672 1.90864 A3 1.89164 0.00190 -0.00135 0.01173 0.01038 1.90201 A4 1.94306 -0.00122 0.00238 -0.00847 -0.00609 1.93697 A5 1.91671 0.00013 0.00034 0.00027 0.00061 1.91732 A6 1.55840 0.00247 -0.00476 0.00119 -0.00357 1.55483 A7 2.22382 -0.00169 -0.01446 -0.00503 -0.01953 2.20430 A8 1.90736 -0.00103 -0.01352 0.00068 -0.01287 1.89449 A9 1.92588 0.00195 0.01991 0.00156 0.02145 1.94732 A10 1.52639 0.00763 0.00547 -0.00112 0.00435 1.53074 D1 1.99181 0.00123 -0.01955 0.01013 -0.00942 1.98239 D2 -1.88726 0.00120 -0.02017 0.01156 -0.00860 -1.89586 D3 0.07570 0.00086 -0.01939 0.00298 -0.01641 0.05929 D4 2.38490 -0.00123 -0.01459 -0.00320 -0.01779 2.36711 D5 1.76838 0.00235 0.02935 0.01794 0.04727 1.81565 D6 -1.98909 0.00077 0.01381 0.01265 0.02648 -1.96261 Item Value Threshold Converged? Maximum Force 0.007634 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.110103 0.001800 NO RMS Displacement 0.038292 0.001200 NO Predicted change in Energy=-1.668547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.020362 -1.478108 -0.090176 2 17 0 -2.516960 -3.691235 -1.956384 3 13 0 -3.057816 -1.837154 -0.959973 4 13 0 -0.592621 0.643553 -0.784333 5 17 0 -1.378356 -1.181950 0.588130 6 35 0 1.398192 -0.024944 -1.693832 7 17 0 -0.959267 2.498730 0.286944 8 35 0 -2.425331 0.147422 -2.423669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.827230 0.000000 3 Al 2.176476 2.173241 0.000000 4 Al 4.958648 4.885404 3.501706 0.000000 5 Cl 3.716452 3.750664 2.376237 2.415263 0.000000 6 Br 6.773569 5.370200 4.866073 2.288540 3.775610 7 Cl 5.696486 6.765693 4.975802 2.173418 3.716686 8 Br 3.849899 3.868080 2.545778 2.508464 3.454609 6 7 8 6 Br 0.000000 7 Cl 3.981208 0.000000 8 Br 3.896371 3.876263 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 -3.509257 1.348902 0.390415 2 17 0 -2.545837 -2.348845 0.175515 3 13 0 -2.027731 -0.239779 0.255434 4 13 0 1.380552 0.558118 0.161031 5 17 0 -0.304373 0.153382 1.843503 6 35 0 2.719905 -1.296854 0.109781 7 17 0 2.043718 2.618955 0.353144 8 35 0 -0.383303 0.317737 -1.606291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139151 0.2659081 0.2285246 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 1682.8103423619 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= 0.999901 0.014086 0.000624 -0.000306 Ang= 1.62 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=33143519. 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) = -7469.13110481 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.000194944 -0.000561744 0.000023713 2 17 0.000292734 -0.000300200 0.000273905 3 13 -0.001927426 0.001655558 -0.001807199 4 13 0.000672338 0.000910501 0.000700277 5 17 0.000952644 -0.000750646 0.001192376 6 35 0.000338058 0.000040656 -0.000224665 7 17 0.000092422 0.000107804 -0.000324355 8 35 -0.000615714 -0.001101928 0.000165948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927426 RMS 0.000839237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005867430 RMS 0.001631146 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 8 9 10 11 12 13 DE= -2.03D-04 DEPred=-1.67D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.0182D+00 2.2669D-01 Trust test= 1.21D+00 RLast= 7.56D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 0 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00935 0.03950 0.04992 0.07410 0.08778 Eigenvalues --- 0.09902 0.11560 0.14350 0.14918 0.16636 Eigenvalues --- 0.17060 0.17496 0.20211 0.23085 0.24715 Eigenvalues --- 0.27598 0.31923 2.62076 RFO step: Lambda=-1.29269749D-04 EMin= 9.35337624D-03 Quartic linear search produced a step of 0.30379. Iteration 1 RMS(Cart)= 0.01413562 RMS(Int)= 0.00008710 Iteration 2 RMS(Cart)= 0.00011842 RMS(Int)= 0.00003013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11294 -0.00026 -0.00035 -0.00221 -0.00256 4.11038 R2 4.10683 0.00020 0.00066 0.00141 0.00206 4.10889 R3 4.49044 0.00124 0.00172 0.01655 0.01826 4.50870 R4 4.81082 -0.00009 -0.00404 -0.02008 -0.02412 4.78671 R5 4.32471 0.00037 -0.00008 0.00359 0.00350 4.32822 R6 4.10717 -0.00008 0.00100 -0.00471 -0.00371 4.10346 R7 4.74031 0.00111 0.00698 0.01345 0.02043 4.76074 A1 2.15122 -0.00107 -0.00200 -0.00466 -0.00673 2.14449 A2 1.90864 -0.00052 0.00204 0.00232 0.00430 1.91295 A3 1.90201 0.00136 0.00315 0.01223 0.01533 1.91734 A4 1.93697 -0.00216 -0.00185 -0.01170 -0.01358 1.92339 A5 1.91732 0.00014 0.00019 0.00224 0.00238 1.91970 A6 1.55483 0.00378 -0.00108 0.00230 0.00118 1.55601 A7 2.20430 -0.00030 -0.00593 0.00115 -0.00480 2.19949 A8 1.89449 0.00019 -0.00391 0.00410 0.00016 1.89464 A9 1.94732 -0.00034 0.00652 -0.01046 -0.00397 1.94335 A10 1.53074 0.00587 0.00132 0.00328 0.00460 1.53534 D1 1.98239 0.00029 -0.00286 0.00844 0.00558 1.98797 D2 -1.89586 0.00018 -0.00261 0.01517 0.01259 -1.88327 D3 0.05929 -0.00066 -0.00499 0.00381 -0.00120 0.05809 D4 2.36711 -0.00054 -0.00540 -0.00628 -0.01166 2.35546 D5 1.81565 0.00002 0.01436 -0.00349 0.01088 1.82653 D6 -1.96261 -0.00060 0.00804 -0.00863 -0.00059 -1.96320 Item Value Threshold Converged? Maximum Force 0.005867 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.029841 0.001800 NO RMS Displacement 0.014093 0.001200 NO Predicted change in Energy=-7.540848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.033287 -1.493899 -0.092625 2 17 0 -2.515884 -3.687320 -1.948477 3 13 0 -3.069630 -1.828116 -0.966413 4 13 0 -0.583654 0.640725 -0.778556 5 17 0 -1.380454 -1.183834 0.590542 6 35 0 1.408356 -0.014622 -1.699596 7 17 0 -0.949734 2.499420 0.282792 8 35 0 -2.428235 0.143959 -2.420959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.820026 0.000000 3 Al 2.175121 2.174333 0.000000 4 Al 4.982605 4.882028 3.508638 0.000000 5 Cl 3.729081 3.742093 2.385901 2.416265 0.000000 6 Br 6.801866 5.380550 4.886582 2.290393 3.793317 7 Cl 5.723892 6.760706 4.978157 2.171457 3.721101 8 Br 3.858758 3.861298 2.533016 2.519273 3.453986 6 7 8 6 Br 0.000000 7 Cl 3.976287 0.000000 8 Br 3.907037 3.878715 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 -3.533424 1.332929 0.387803 2 17 0 -2.537997 -2.349366 0.181814 3 13 0 -2.033202 -0.235313 0.242531 4 13 0 1.383770 0.558177 0.170294 5 17 0 -0.309797 0.154551 1.845780 6 35 0 2.736487 -1.288974 0.106342 7 17 0 2.044026 2.618878 0.351390 8 35 0 -0.388634 0.315658 -1.603545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5158851 0.2641818 0.2275128 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 1680.9966903453 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= 0.999999 0.000195 -0.000053 -0.001562 Ang= 0.18 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=33143489. 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) = -7469.13120775 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 0.000026089 -0.000159911 0.000115541 2 17 0.000218890 -0.000185221 0.000164002 3 13 -0.000943921 0.000594793 -0.001054446 4 13 0.000496156 -0.000237940 0.000166322 5 17 0.000744198 -0.000216068 0.000366417 6 35 -0.000374166 -0.000024277 0.000077949 7 17 -0.000099861 0.000535704 -0.000018710 8 35 -0.000067385 -0.000307079 0.000182926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054446 RMS 0.000415674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124362 RMS 0.000519684 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.03D-04 DEPred=-7.54D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 2.0182D+00 1.4590D-01 Trust test= 1.37D+00 RLast= 4.86D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 1 0 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00980 0.02760 0.04568 0.07293 0.08696 Eigenvalues --- 0.09835 0.11474 0.14226 0.14635 0.16626 Eigenvalues --- 0.17072 0.17952 0.20184 0.23025 0.24426 Eigenvalues --- 0.26581 0.32625 2.55757 RFO step: Lambda=-3.48933690D-05 EMin= 9.80401333D-03 Quartic linear search produced a step of 0.55207. Iteration 1 RMS(Cart)= 0.01645285 RMS(Int)= 0.00013232 Iteration 2 RMS(Cart)= 0.00014844 RMS(Int)= 0.00004457 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11038 0.00000 -0.00141 0.00050 -0.00091 4.10947 R2 4.10889 0.00014 0.00114 0.00108 0.00221 4.11111 R3 4.50870 0.00071 0.01008 0.00613 0.01622 4.52492 R4 4.78671 -0.00027 -0.01331 -0.00611 -0.01942 4.76728 R5 4.32822 -0.00035 0.00193 -0.00528 -0.00335 4.32487 R6 4.10346 0.00047 -0.00205 0.00295 0.00090 4.10436 R7 4.76074 0.00022 0.01128 0.00029 0.01156 4.77230 A1 2.14449 -0.00025 -0.00371 -0.00172 -0.00553 2.13896 A2 1.91295 0.00012 0.00238 0.00005 0.00236 1.91531 A3 1.91734 0.00065 0.00846 0.00469 0.01307 1.93042 A4 1.92339 -0.00112 -0.00750 -0.00435 -0.01188 1.91151 A5 1.91970 0.00030 0.00131 0.00195 0.00319 1.92289 A6 1.55601 0.00054 0.00065 -0.00006 0.00055 1.55657 A7 2.19949 0.00020 -0.00265 0.00066 -0.00206 2.19744 A8 1.89464 -0.00009 0.00009 -0.00150 -0.00149 1.89315 A9 1.94335 -0.00033 -0.00219 -0.00601 -0.00826 1.93509 A10 1.53534 0.00104 0.00254 -0.00095 0.00159 1.53694 D1 1.98797 -0.00041 0.00308 0.00463 0.00771 1.99568 D2 -1.88327 0.00013 0.00695 0.00848 0.01547 -1.86780 D3 0.05809 -0.00083 -0.00066 0.00404 0.00334 0.06143 D4 2.35546 -0.00036 -0.00643 -0.01034 -0.01674 2.33872 D5 1.82653 -0.00057 0.00601 -0.00820 -0.00220 1.82433 D6 -1.96320 -0.00072 -0.00033 -0.01527 -0.01558 -1.97878 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.040910 0.001800 NO RMS Displacement 0.016443 0.001200 NO Predicted change in Energy=-3.234064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.042122 -1.515548 -0.093525 2 17 0 -2.505124 -3.678425 -1.947929 3 13 0 -3.076813 -1.819256 -0.973513 4 13 0 -0.579341 0.636655 -0.769583 5 17 0 -1.381921 -1.183236 0.593766 6 35 0 1.404591 -0.024302 -1.699606 7 17 0 -0.937331 2.509835 0.269811 8 35 0 -2.434461 0.150590 -2.412712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.814867 0.000000 3 Al 2.174639 2.175505 0.000000 4 Al 5.000545 4.870015 3.508626 0.000000 5 Cl 3.738967 3.734671 2.394482 2.411402 0.000000 6 Br 6.809069 5.357251 4.881809 2.288623 3.790426 7 Cl 5.760645 6.758025 4.986409 2.171935 3.733816 8 Br 3.867110 3.857767 2.522738 2.525392 3.453381 6 7 8 6 Br 0.000000 7 Cl 3.973041 0.000000 8 Br 3.908635 3.873418 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 -3.552081 1.314909 0.401201 2 17 0 -2.521704 -2.350564 0.164888 3 13 0 -2.033004 -0.231626 0.228890 4 13 0 1.385775 0.556030 0.184109 5 17 0 -0.309690 0.143496 1.848463 6 35 0 2.729971 -1.294292 0.099018 7 17 0 2.060141 2.613382 0.356837 8 35 0 -0.389667 0.337777 -1.598521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5165506 0.2640920 0.2274140 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 1681.1275734383 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= 0.999993 -0.003804 -0.000070 -0.000055 Ang= -0.44 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) = -7469.13124427 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000039324 0.000142604 0.000103195 2 17 0.000134941 0.000014074 0.000098115 3 13 -0.000410491 -0.000397092 -0.000458707 4 13 0.000032735 0.000010996 0.000141172 5 17 0.000260075 -0.000004760 0.000184255 6 35 0.000024815 -0.000183921 -0.000132859 7 17 -0.000107971 0.000311420 0.000117350 8 35 0.000026572 0.000106679 -0.000052522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458707 RMS 0.000194641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345898 RMS 0.000222683 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -3.65D-05 DEPred=-3.23D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 2.0182D+00 1.3633D-01 Trust test= 1.13D+00 RLast= 4.54D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 1 1 0 1 1 0 -1 1 0 0 Eigenvalues --- 0.00964 0.02728 0.04462 0.07410 0.08746 Eigenvalues --- 0.09819 0.11505 0.13465 0.14662 0.16602 Eigenvalues --- 0.17105 0.17885 0.21424 0.22276 0.23787 Eigenvalues --- 0.24942 0.32284 2.53376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.79399902D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15017 -0.15017 Iteration 1 RMS(Cart)= 0.00547043 RMS(Int)= 0.00001174 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10947 0.00003 -0.00014 0.00003 -0.00011 4.10937 R2 4.11111 -0.00002 0.00033 -0.00030 0.00003 4.11114 R3 4.52492 0.00030 0.00244 0.00193 0.00436 4.52928 R4 4.76728 0.00014 -0.00292 0.00182 -0.00110 4.76619 R5 4.32487 0.00013 -0.00050 0.00166 0.00116 4.32603 R6 4.10436 0.00034 0.00014 0.00122 0.00136 4.10572 R7 4.77230 0.00007 0.00174 0.00039 0.00212 4.77442 A1 2.13896 0.00027 -0.00083 0.00205 0.00121 2.14017 A2 1.91531 -0.00013 0.00035 -0.00133 -0.00098 1.91432 A3 1.93042 -0.00015 0.00196 -0.00080 0.00115 1.93157 A4 1.91151 -0.00034 -0.00178 -0.00132 -0.00311 1.90840 A5 1.92289 0.00022 0.00048 0.00109 0.00156 1.92445 A6 1.55657 0.00004 0.00008 -0.00058 -0.00050 1.55607 A7 2.19744 0.00033 -0.00031 0.00192 0.00160 2.19904 A8 1.89315 -0.00032 -0.00022 -0.00139 -0.00162 1.89153 A9 1.93509 0.00002 -0.00124 -0.00028 -0.00153 1.93356 A10 1.53694 0.00027 0.00024 0.00038 0.00062 1.53755 D1 1.99568 -0.00033 0.00116 -0.00058 0.00057 1.99624 D2 -1.86780 0.00013 0.00232 0.00269 0.00502 -1.86278 D3 0.06143 -0.00019 0.00050 0.00118 0.00168 0.06311 D4 2.33872 -0.00013 -0.00251 -0.00045 -0.00296 2.33577 D5 1.82433 -0.00035 -0.00033 -0.00416 -0.00450 1.81983 D6 -1.97878 -0.00018 -0.00234 -0.00306 -0.00539 -1.98417 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000223 0.000300 YES Maximum Displacement 0.013180 0.001800 NO RMS Displacement 0.005473 0.001200 NO Predicted change in Energy=-3.908608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.043175 -1.519866 -0.093650 2 17 0 -2.499489 -3.676880 -1.948247 3 13 0 -3.078223 -1.818771 -0.975936 4 13 0 -0.579267 0.637367 -0.767208 5 17 0 -1.382955 -1.183092 0.594598 6 35 0 1.401441 -0.031277 -1.700117 7 17 0 -0.934049 2.514598 0.267467 8 35 0 -2.436804 0.154234 -2.410197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.816095 0.000000 3 Al 2.174583 2.175521 0.000000 4 Al 5.003380 4.867734 3.510123 0.000000 5 Cl 3.739561 3.732518 2.396789 2.411327 0.000000 6 Br 6.806593 5.345021 4.877188 2.289237 3.787512 7 Cl 5.769941 6.759763 4.992156 2.172652 3.739176 8 Br 3.868097 3.859374 2.522157 2.526514 3.453670 6 7 8 6 Br 0.000000 7 Cl 3.975849 0.000000 8 Br 3.907781 3.872916 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 -3.554336 1.311525 0.405865 2 17 0 -2.515872 -2.352222 0.158629 3 13 0 -2.033205 -0.231968 0.225314 4 13 0 1.386955 0.556721 0.187406 5 17 0 -0.309793 0.139206 1.849100 6 35 0 2.724030 -1.299228 0.096367 7 17 0 2.066738 2.612964 0.361128 8 35 0 -0.388981 0.347319 -1.597384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5158640 0.2643797 0.2274756 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 1681.0641367129 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= 0.999999 -0.001549 0.000021 0.000283 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=33143474. 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) = -7469.13124989 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 0.000029028 0.000145187 0.000061820 2 17 0.000080013 0.000042059 0.000049780 3 13 -0.000179632 -0.000357370 -0.000273301 4 13 0.000047488 -0.000029445 0.000131511 5 17 0.000130093 0.000115147 0.000094350 6 35 -0.000070460 -0.000072561 -0.000076092 7 17 -0.000047470 0.000089061 0.000057806 8 35 0.000010941 0.000067922 -0.000045873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357370 RMS 0.000123652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364878 RMS 0.000173080 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -5.62D-06 DEPred=-3.91D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 2.0182D+00 3.5283D-02 Trust test= 1.44D+00 RLast= 1.18D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 1 1 1 0 1 1 0 -1 1 0 0 Eigenvalues --- 0.00869 0.02607 0.04472 0.07227 0.07986 Eigenvalues --- 0.09122 0.09986 0.12637 0.14688 0.16620 Eigenvalues --- 0.16846 0.17291 0.19427 0.22640 0.24619 Eigenvalues --- 0.27021 0.33335 2.69915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.53054235D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92628 -0.99106 0.06478 Iteration 1 RMS(Cart)= 0.00678866 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10937 0.00002 -0.00004 -0.00003 -0.00007 4.10930 R2 4.11114 -0.00004 -0.00012 -0.00024 -0.00035 4.11079 R3 4.52928 0.00018 0.00299 0.00165 0.00464 4.53391 R4 4.76619 -0.00001 0.00024 -0.00051 -0.00027 4.76591 R5 4.32603 -0.00001 0.00129 -0.00121 0.00009 4.32612 R6 4.10572 0.00011 0.00120 -0.00002 0.00117 4.10689 R7 4.77442 0.00002 0.00122 0.00066 0.00187 4.77629 A1 2.14017 0.00030 0.00148 0.00126 0.00274 2.14291 A2 1.91432 -0.00008 -0.00107 -0.00082 -0.00189 1.91243 A3 1.93157 -0.00022 0.00022 -0.00055 -0.00034 1.93123 A4 1.90840 0.00000 -0.00211 -0.00066 -0.00276 1.90563 A5 1.92445 0.00015 0.00124 0.00060 0.00184 1.92629 A6 1.55607 -0.00033 -0.00050 -0.00039 -0.00089 1.55518 A7 2.19904 0.00021 0.00162 0.00057 0.00219 2.20123 A8 1.89153 -0.00029 -0.00140 -0.00166 -0.00306 1.88848 A9 1.93356 0.00011 -0.00088 0.00040 -0.00048 1.93308 A10 1.53755 -0.00036 0.00047 -0.00020 0.00027 1.53782 D1 1.99624 -0.00021 0.00003 0.00078 0.00081 1.99705 D2 -1.86278 0.00016 0.00364 0.00268 0.00633 -1.85646 D3 0.06311 0.00004 0.00134 0.00190 0.00324 0.06634 D4 2.33577 -0.00009 -0.00165 -0.00164 -0.00330 2.33247 D5 1.81983 -0.00012 -0.00403 -0.00105 -0.00508 1.81475 D6 -1.98417 0.00001 -0.00399 -0.00153 -0.00551 -1.98968 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.016280 0.001800 NO RMS Displacement 0.006791 0.001200 NO Predicted change in Energy=-2.666527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.044019 -1.523156 -0.095225 2 17 0 -2.490874 -3.675509 -1.947719 3 13 0 -3.079107 -1.818954 -0.978560 4 13 0 -0.579686 0.637810 -0.764741 5 17 0 -1.385428 -1.180665 0.596370 6 35 0 1.395562 -0.039647 -1.702962 7 17 0 -0.929413 2.518213 0.267196 8 35 0 -2.439558 0.158223 -2.407650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.818757 0.000000 3 Al 2.174548 2.175335 0.000000 4 Al 5.004828 4.863825 3.511198 0.000000 5 Cl 3.739104 3.730770 2.399242 2.410123 0.000000 6 Br 6.801017 5.327643 4.869636 2.289282 3.784542 7 Cl 5.778754 6.760636 4.998411 2.173273 3.741391 8 Br 3.867501 3.861563 2.522014 2.527504 3.453686 6 7 8 6 Br 0.000000 7 Cl 3.978653 0.000000 8 Br 3.904342 3.873615 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 -3.555468 1.308874 0.407185 2 17 0 -2.507478 -2.354702 0.156511 3 13 0 -2.033030 -0.232752 0.222172 4 13 0 1.387911 0.557612 0.190616 5 17 0 -0.309839 0.139870 1.849480 6 35 0 2.715349 -1.304992 0.093528 7 17 0 2.074235 2.612224 0.365681 8 35 0 -0.387866 0.355572 -1.596581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5150029 0.2649217 0.2276936 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 1681.3121050734 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= 0.999999 -0.001058 0.000032 0.000370 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=33143489. 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) = -7469.13125339 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.000011716 0.000092428 0.000016295 2 17 0.000019537 0.000038584 -0.000000924 3 13 0.000031689 -0.000168575 -0.000085050 4 13 -0.000043795 0.000039435 0.000126968 5 17 0.000003974 0.000088805 0.000053063 6 35 0.000006938 -0.000008332 -0.000050976 7 17 0.000014823 -0.000086042 -0.000022406 8 35 -0.000044881 0.000003696 -0.000036969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168575 RMS 0.000061921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361941 RMS 0.000119335 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -3.50D-06 DEPred=-2.67D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 2.0182D+00 4.0494D-02 Trust test= 1.31D+00 RLast= 1.35D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 0 -1 1 0 0 Eigenvalues --- 0.00800 0.02596 0.04451 0.06033 0.07643 Eigenvalues --- 0.08984 0.10001 0.12577 0.14810 0.16320 Eigenvalues --- 0.16641 0.17287 0.18984 0.22929 0.24525 Eigenvalues --- 0.28034 0.34846 2.54046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.09695418D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66849 -1.03087 0.32079 0.04158 Iteration 1 RMS(Cart)= 0.00360064 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10930 0.00001 0.00003 0.00004 0.00008 4.10938 R2 4.11079 -0.00003 -0.00034 -0.00002 -0.00036 4.11043 R3 4.53391 0.00006 0.00084 0.00064 0.00149 4.53540 R4 4.76591 -0.00007 0.00102 -0.00087 0.00016 4.76607 R5 4.32612 0.00003 -0.00022 0.00082 0.00060 4.32671 R6 4.10689 -0.00009 0.00026 -0.00050 -0.00025 4.10664 R7 4.77629 0.00001 0.00000 0.00054 0.00054 4.77683 A1 2.14291 0.00018 0.00162 0.00029 0.00192 2.14484 A2 1.91243 -0.00008 -0.00100 -0.00034 -0.00135 1.91109 A3 1.93123 -0.00019 -0.00118 -0.00034 -0.00152 1.92971 A4 1.90563 0.00013 -0.00023 -0.00003 -0.00025 1.90538 A5 1.92629 0.00003 0.00053 0.00004 0.00058 1.92688 A6 1.55518 -0.00016 -0.00044 0.00039 -0.00005 1.55513 A7 2.20123 0.00004 0.00097 -0.00020 0.00078 2.20201 A8 1.88848 -0.00012 -0.00139 -0.00038 -0.00178 1.88670 A9 1.93308 0.00010 0.00058 0.00005 0.00063 1.93370 A10 1.53782 -0.00036 -0.00011 -0.00028 -0.00039 1.53743 D1 1.99705 -0.00003 0.00001 0.00060 0.00062 1.99767 D2 -1.85646 0.00006 0.00177 0.00073 0.00250 -1.85396 D3 0.06634 0.00014 0.00142 0.00086 0.00228 0.06862 D4 2.33247 -0.00004 -0.00044 -0.00084 -0.00128 2.33119 D5 1.81475 0.00005 -0.00167 -0.00052 -0.00219 1.81256 D6 -1.98968 0.00007 -0.00108 -0.00116 -0.00225 -1.99193 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.009058 0.001800 NO RMS Displacement 0.003602 0.001200 NO Predicted change in Energy=-5.852106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.043956 -1.523350 -0.096789 2 17 0 -2.486081 -3.674945 -1.947491 3 13 0 -3.078685 -1.819493 -0.979311 4 13 0 -0.580528 0.637776 -0.763869 5 17 0 -1.387340 -1.178571 0.598253 6 35 0 1.392225 -0.043376 -1.705432 7 17 0 -0.926962 2.518622 0.268094 8 35 0 -2.441195 0.159650 -2.406746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.820626 0.000000 3 Al 2.174588 2.175145 0.000000 4 Al 5.003763 4.861240 3.510751 0.000000 5 Cl 3.738021 3.730942 2.400029 2.409447 0.000000 6 Br 6.797240 5.318659 4.865273 2.289598 3.784390 7 Cl 5.781031 6.760173 5.000517 2.173142 3.740346 8 Br 3.865585 3.862259 2.522097 2.527792 3.454195 6 7 8 6 Br 0.000000 7 Cl 3.979605 0.000000 8 Br 3.902329 3.874586 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 -3.554915 1.308118 0.405607 2 17 0 -2.502612 -2.356383 0.158069 3 13 0 -2.032389 -0.233630 0.221870 4 13 0 1.387724 0.558378 0.191447 5 17 0 -0.309955 0.143453 1.850110 6 35 0 2.711155 -1.307359 0.092371 7 17 0 2.077070 2.611796 0.367009 8 35 0 -0.387794 0.357631 -1.596560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5145466 0.2652534 0.2278635 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 1681.5240172654 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 -0.000050 -0.000016 0.000126 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33143489. 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) = -7469.13125434 A.U. after 7 cycles NFock= 7 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 0.000003783 0.000030113 0.000003388 2 17 0.000002190 0.000014313 -0.000008545 3 13 0.000045862 -0.000031084 -0.000017375 4 13 0.000017317 0.000009668 0.000040283 5 17 -0.000020462 0.000025624 0.000009288 6 35 -0.000024955 0.000024843 0.000009429 7 17 0.000019655 -0.000052604 -0.000025314 8 35 -0.000043390 -0.000020872 -0.000011154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052604 RMS 0.000025274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114750 RMS 0.000042715 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 8 9 10 11 12 13 14 15 16 17 18 DE= -9.58D-07 DEPred=-5.85D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.24D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 0 1 1 1 0 1 1 0 -1 1 0 0 Eigenvalues --- 0.00746 0.02624 0.04327 0.06172 0.07601 Eigenvalues --- 0.08870 0.10306 0.12747 0.14644 0.15814 Eigenvalues --- 0.16664 0.17344 0.18374 0.22818 0.23583 Eigenvalues --- 0.24993 0.32372 2.41901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.07822709D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43124 -0.46909 -0.09127 0.15091 -0.02179 Iteration 1 RMS(Cart)= 0.00117334 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10938 0.00000 0.00003 0.00003 0.00006 4.10943 R2 4.11043 -0.00001 -0.00010 -0.00002 -0.00012 4.11031 R3 4.53540 0.00000 0.00026 -0.00016 0.00010 4.53549 R4 4.76607 -0.00005 -0.00020 -0.00012 -0.00032 4.76575 R5 4.32671 -0.00003 0.00003 -0.00021 -0.00018 4.32653 R6 4.10664 -0.00006 -0.00031 -0.00010 -0.00041 4.10623 R7 4.77683 0.00002 0.00014 0.00026 0.00040 4.77723 A1 2.14484 0.00006 0.00045 0.00017 0.00062 2.14546 A2 1.91109 -0.00003 -0.00033 -0.00017 -0.00050 1.91059 A3 1.92971 -0.00007 -0.00051 -0.00019 -0.00069 1.92901 A4 1.90538 0.00006 0.00014 0.00012 0.00026 1.90564 A5 1.92688 -0.00001 0.00005 -0.00002 0.00003 1.92691 A6 1.55513 -0.00003 0.00009 0.00004 0.00013 1.55526 A7 2.20201 -0.00003 0.00000 -0.00009 -0.00009 2.20192 A8 1.88670 -0.00001 -0.00047 0.00008 -0.00039 1.88631 A9 1.93370 0.00003 0.00031 -0.00005 0.00026 1.93396 A10 1.53743 -0.00011 -0.00022 0.00002 -0.00020 1.53723 D1 1.99767 0.00000 0.00033 0.00002 0.00035 1.99801 D2 -1.85396 0.00001 0.00053 0.00006 0.00059 -1.85337 D3 0.06862 0.00006 0.00072 0.00020 0.00092 0.06954 D4 2.33119 -0.00001 -0.00041 -0.00003 -0.00044 2.33075 D5 1.81256 0.00003 -0.00022 -0.00034 -0.00056 1.81200 D6 -1.99193 0.00001 -0.00040 -0.00043 -0.00083 -1.99276 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002774 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-9.733360D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.043856 -1.523294 -0.097348 2 17 0 -2.484613 -3.674683 -1.947676 3 13 0 -3.078384 -1.819727 -0.979396 4 13 0 -0.580806 0.637617 -0.763605 5 17 0 -1.388169 -1.177801 0.599048 6 35 0 1.391160 -0.044198 -1.706099 7 17 0 -0.925923 2.518553 0.268178 8 35 0 -2.441929 0.159845 -2.406394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.821245 0.000000 3 Al 2.174618 2.175084 0.000000 4 Al 5.003224 4.860291 3.510413 0.000000 5 Cl 3.737430 3.731275 2.400079 2.409232 0.000000 6 Br 6.795972 5.316050 4.863890 2.289501 3.784631 7 Cl 5.781653 6.759859 5.001020 2.172925 3.739810 8 Br 3.864541 3.862104 2.521925 2.528003 3.454329 6 7 8 6 Br 0.000000 7 Cl 3.979238 0.000000 8 Br 3.901873 3.874934 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 -3.554543 1.308016 0.404990 2 17 0 -2.501100 -2.356886 0.158693 3 13 0 -2.032066 -0.233922 0.222083 4 13 0 1.387612 0.558464 0.191620 5 17 0 -0.310039 0.145082 1.850383 6 35 0 2.709995 -1.307871 0.092047 7 17 0 2.078185 2.611258 0.366962 8 35 0 -0.388129 0.357984 -1.596494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5144787 0.2653516 0.2279239 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 1681.6318305853 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 0.000051 -0.000030 0.000042 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33143487. 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) = -7469.13125448 A.U. after 6 cycles NFock= 6 Conv=0.66D-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 0.000001520 0.000003375 0.000003465 2 17 0.000001179 0.000001588 -0.000002713 3 13 0.000014038 0.000001334 -0.000005996 4 13 -0.000001897 -0.000009127 0.000003389 5 17 -0.000006446 0.000000550 0.000002492 6 35 0.000003372 0.000008653 0.000007350 7 17 0.000006480 0.000000041 -0.000001984 8 35 -0.000018247 -0.000006415 -0.000006002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018247 RMS 0.000006502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024795 RMS 0.000010077 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.33D-07 DEPred=-9.73D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.11D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 0 1 1 0 -1 1 0 0 Eigenvalues --- 0.00737 0.02657 0.04215 0.06271 0.07716 Eigenvalues --- 0.08711 0.09493 0.12274 0.14768 0.16340 Eigenvalues --- 0.16662 0.17414 0.17512 0.20041 0.24244 Eigenvalues --- 0.24719 0.31154 2.46735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.32602 -0.35576 -0.03211 0.11753 -0.05568 Iteration 1 RMS(Cart)= 0.00017359 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10943 0.00000 0.00001 0.00001 0.00003 4.10946 R2 4.11031 0.00000 0.00000 0.00000 0.00000 4.11031 R3 4.53549 0.00000 -0.00006 0.00000 -0.00006 4.53543 R4 4.76575 -0.00001 -0.00015 0.00000 -0.00016 4.76559 R5 4.32653 0.00000 -0.00002 0.00001 -0.00001 4.32652 R6 4.10623 0.00000 -0.00012 0.00008 -0.00004 4.10619 R7 4.77723 0.00001 0.00012 0.00007 0.00019 4.77742 A1 2.14546 0.00001 0.00004 0.00001 0.00006 2.14551 A2 1.91059 -0.00001 -0.00006 -0.00008 -0.00014 1.91045 A3 1.92901 -0.00001 -0.00010 0.00001 -0.00008 1.92893 A4 1.90564 0.00001 0.00009 0.00001 0.00010 1.90574 A5 1.92691 0.00000 -0.00003 0.00001 -0.00002 1.92688 A6 1.55526 0.00001 0.00007 0.00003 0.00010 1.55536 A7 2.20192 -0.00002 -0.00010 -0.00011 -0.00020 2.20172 A8 1.88631 0.00002 0.00002 0.00004 0.00007 1.88637 A9 1.93396 0.00000 0.00001 0.00005 0.00006 1.93402 A10 1.53723 -0.00002 -0.00004 -0.00006 -0.00009 1.53714 D1 1.99801 0.00000 0.00008 -0.00008 -0.00001 1.99801 D2 -1.85337 0.00000 0.00001 -0.00004 -0.00003 -1.85340 D3 0.06954 0.00001 0.00013 -0.00002 0.00011 0.06964 D4 2.33075 0.00001 -0.00007 0.00001 -0.00006 2.33070 D5 1.81200 0.00001 -0.00005 0.00002 -0.00003 1.81197 D6 -1.99276 -0.00001 -0.00016 -0.00005 -0.00021 -1.99297 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-7.765869D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1746 -DE/DX = 0.0 ! ! R2 R(2,3) 2.1751 -DE/DX = 0.0 ! ! R3 R(3,5) 2.4001 -DE/DX = 0.0 ! ! R4 R(3,8) 2.5219 -DE/DX = 0.0 ! ! R5 R(4,6) 2.2895 -DE/DX = 0.0 ! ! R6 R(4,7) 2.1729 -DE/DX = 0.0 ! ! R7 R(4,8) 2.528 -DE/DX = 0.0 ! ! A1 A(1,3,2) 122.9257 -DE/DX = 0.0 ! ! A2 A(1,3,5) 109.4685 -DE/DX = 0.0 ! ! A3 A(1,3,8) 110.5244 -DE/DX = 0.0 ! ! A4 A(2,3,5) 109.185 -DE/DX = 0.0 ! ! A5 A(2,3,8) 110.4036 -DE/DX = 0.0 ! ! A6 A(5,3,8) 89.1097 -DE/DX = 0.0 ! ! A7 A(6,4,7) 126.1607 -DE/DX = 0.0 ! ! A8 A(6,4,8) 108.0776 -DE/DX = 0.0 ! ! A9 A(7,4,8) 110.8077 -DE/DX = 0.0 ! ! A10 A(3,8,4) 88.0769 -DE/DX = 0.0 ! ! D1 D(1,3,8,4) 114.4778 -DE/DX = 0.0 ! ! D2 D(2,3,8,4) -106.1903 -DE/DX = 0.0 ! ! D3 D(5,3,8,4) 3.9841 -DE/DX = 0.0 ! ! D4 D(6,4,7,8) 133.5424 -DE/DX = 0.0 ! ! D5 D(6,4,8,3) 103.8201 -DE/DX = 0.0 ! ! D6 D(7,4,8,3) -114.1768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -5.043856 -1.523294 -0.097348 2 17 0 -2.484613 -3.674683 -1.947676 3 13 0 -3.078384 -1.819727 -0.979396 4 13 0 -0.580806 0.637617 -0.763605 5 17 0 -1.388169 -1.177801 0.599048 6 35 0 1.391160 -0.044198 -1.706099 7 17 0 -0.925923 2.518553 0.268178 8 35 0 -2.441929 0.159845 -2.406394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.821245 0.000000 3 Al 2.174618 2.175084 0.000000 4 Al 5.003224 4.860291 3.510413 0.000000 5 Cl 3.737430 3.731275 2.400079 2.409232 0.000000 6 Br 6.795972 5.316050 4.863890 2.289501 3.784631 7 Cl 5.781653 6.759859 5.001020 2.172925 3.739810 8 Br 3.864541 3.862104 2.521925 2.528003 3.454329 6 7 8 6 Br 0.000000 7 Cl 3.979238 0.000000 8 Br 3.901873 3.874934 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 -3.554543 1.308016 0.404990 2 17 0 -2.501100 -2.356886 0.158693 3 13 0 -2.032066 -0.233922 0.222083 4 13 0 1.387612 0.558464 0.191620 5 17 0 -0.310039 0.145082 1.850383 6 35 0 2.709995 -1.307871 0.092047 7 17 0 2.078185 2.611258 0.366962 8 35 0 -0.388129 0.357984 -1.596494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5144787 0.2653516 0.2279239 ********************************************************************** 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 -- -482.85947-482.80939-101.59792-101.55206-101.55055 Alpha occ. eigenvalues -- -101.55052 -61.83796 -61.78884 -56.38072 -56.38006 Alpha occ. eigenvalues -- -56.37843 -56.33239 -56.32996 -56.32992 -56.21321 Alpha occ. eigenvalues -- -56.20817 -9.53198 -9.48583 -9.48432 -9.48429 Alpha occ. eigenvalues -- -8.61319 -8.56466 -7.29081 -7.28892 -7.28457 Alpha occ. eigenvalues -- -7.24682 -7.24533 -7.24531 -7.23960 -7.23941 Alpha occ. eigenvalues -- -7.23809 -7.23806 -7.23789 -7.23786 -6.57421 Alpha occ. eigenvalues -- -6.57276 -6.56598 -6.52952 -6.51939 -6.51921 Alpha occ. eigenvalues -- -4.30341 -4.29981 -2.85642 -2.85621 -2.85536 Alpha occ. eigenvalues -- -2.85273 -2.85244 -2.85179 -2.69263 -2.69242 Alpha occ. eigenvalues -- -2.68693 -2.68590 -2.68447 -2.64593 -2.64292 Alpha occ. eigenvalues -- -2.64281 -2.63471 -2.63471 -0.90300 -0.85640 Alpha occ. eigenvalues -- -0.85221 -0.84500 -0.84442 -0.80172 -0.51675 Alpha occ. eigenvalues -- -0.50060 -0.45124 -0.43609 -0.43040 -0.41338 Alpha occ. eigenvalues -- -0.40704 -0.39681 -0.38940 -0.37398 -0.36371 Alpha occ. eigenvalues -- -0.35980 -0.35610 -0.35447 -0.35068 -0.34735 Alpha occ. eigenvalues -- -0.33472 -0.33294 Alpha virt. eigenvalues -- -0.11517 -0.10186 -0.06539 -0.01913 -0.00679 Alpha virt. eigenvalues -- -0.00665 0.01462 0.02767 0.07434 0.11712 Alpha virt. eigenvalues -- 0.11878 0.13441 0.14482 0.15947 0.17418 Alpha virt. eigenvalues -- 0.20758 0.36622 0.39417 0.39940 0.41424 Alpha virt. eigenvalues -- 0.42714 0.43452 0.45252 0.45308 0.50200 Alpha virt. eigenvalues -- 0.50890 0.52172 0.53698 0.54554 0.56057 Alpha virt. eigenvalues -- 0.57803 0.58684 0.59172 0.60945 0.62702 Alpha virt. eigenvalues -- 0.65234 0.67875 0.72488 0.80740 0.85857 Alpha virt. eigenvalues -- 6.84103 6.95260 42.86181 44.15310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.026649 -0.021768 0.309500 -0.003311 -0.022917 -0.000002 2 Cl -0.021768 17.030195 0.307648 -0.003767 -0.023347 0.000036 3 Al 0.309500 0.307648 11.402236 -0.058303 0.113997 -0.002254 4 Al -0.003311 -0.003767 -0.058303 11.471189 0.096655 0.341039 5 Cl -0.022917 -0.023347 0.113997 0.096655 17.243873 -0.025441 6 Br -0.000002 0.000036 -0.002254 0.341039 -0.025441 34.915996 7 Cl 0.000018 -0.000002 -0.003812 0.299446 -0.022525 -0.018344 8 Br -0.022295 -0.022653 0.156073 0.139422 -0.054207 -0.025458 7 8 1 Cl 0.000018 -0.022295 2 Cl -0.000002 -0.022653 3 Al -0.003812 0.156073 4 Al 0.299446 0.139422 5 Cl -0.022525 -0.054207 6 Br -0.018344 -0.025458 7 Cl 17.032753 -0.021628 8 Br -0.021628 35.053511 Mulliken charges: 1 1 Cl -0.265873 2 Cl -0.266342 3 Al 0.774915 4 Al 0.717630 5 Cl -0.306088 6 Br -0.185572 7 Cl -0.265905 8 Br -0.202766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.265873 2 Cl -0.266342 3 Al 0.774915 4 Al 0.717630 5 Cl -0.306088 6 Br -0.185572 7 Cl -0.265905 8 Br -0.202766 Electronic spatial extent (au): = 4562.0663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6657 Y= -0.1374 Z= -0.7961 Tot= 1.0468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.3510 YY= -128.4000 ZZ= -115.3049 XY= -1.2988 XZ= 0.6411 YZ= -1.0893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9990 YY= -5.0480 ZZ= 8.0471 XY= -1.2988 XZ= 0.6411 YZ= -1.0893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.4254 YYY= -32.9268 ZZZ= -43.8975 XYY= 26.5700 XXY= -17.4557 XXZ= -18.7656 XZZ= 20.8223 YZZ= -9.2479 YYZ= -17.1966 XYZ= -0.2377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3428.9328 YYYY= -1526.6389 ZZZZ= -730.6784 XXXY= -92.0927 XXXZ= 35.9399 YYYX= -160.3877 YYYZ= -20.6025 ZZZX= 23.5989 ZZZY= -19.5455 XXYY= -860.3292 XXZZ= -646.2372 YYZZ= -370.6396 XXYZ= -13.6671 YYXZ= 6.0982 ZZXY= -27.9551 N-N= 1.681631830585D+03 E-N=-2.117017357064D+04 KE= 7.442089013832D+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 optimisation4||0,1|Cl,-5.0438564515,-1.5232936357,-0.09734 77562|Cl,-2.4846129417,-3.6746825339,-1.9476755231|Al,-3.0783840961,-1 .819727093,-0.9793957639|Al,-0.5808060773,0.6376171201,-0.7636050707|C l,-1.3881692958,-1.1778006617,0.599048229|Br,1.3911596216,-0.044198096 6,-1.70609908|Cl,-0.9259232931,2.5185533073,0.2681777414|Br,-2.4419290 261,0.1598451735,-2.4063936865||Version=EM64W-G09RevD.01|State=1-A|HF= -7469.1312545|RMSD=6.596e-009|RMSF=6.502e-006|Dipole=0.1655774,0.21011 25,-0.3131213|Quadrupole=-0.8528655,-2.6377084,3.4905739,-0.941237,2.4 5918,-3.5175222|PG=C01 [X(Al2Br2Cl4)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 5 minutes 49.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 18:33:51 2019.