Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2019 ****************************************** %chk=C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Compu ting\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt. chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- 2 Bridging Br ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 1.20269 0.88235 0. Br -0.3406 2.42554 -0.00027 Al 1.20263 2.42554 0. Al -0.34056 0.88235 0. Cl 2.11626 3.33999 1.82939 Cl 2.11662 3.33919 -1.82961 Cl -1.2547 -0.03203 -1.82916 Cl -1.25404 -0.03175 1.82964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(2,3) 1.5432 estimate D2E/DX2 ! ! R4 R(2,4) 1.5432 estimate D2E/DX2 ! ! R5 R(3,5) 2.24 estimate D2E/DX2 ! ! R6 R(3,6) 2.24 estimate D2E/DX2 ! ! R7 R(4,7) 2.24 estimate D2E/DX2 ! ! R8 R(4,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9977 estimate D2E/DX2 ! ! A2 A(3,2,4) 89.9985 estimate D2E/DX2 ! ! A3 A(1,3,2) 90.0022 estimate D2E/DX2 ! ! A4 A(1,3,5) 114.093 estimate D2E/DX2 ! ! A5 A(1,3,6) 114.0706 estimate D2E/DX2 ! ! A6 A(2,3,5) 114.0802 estimate D2E/DX2 ! ! A7 A(2,3,6) 114.0724 estimate D2E/DX2 ! ! A8 A(5,3,6) 109.5196 estimate D2E/DX2 ! ! A9 A(1,4,2) 90.0016 estimate D2E/DX2 ! ! A10 A(1,4,7) 114.0856 estimate D2E/DX2 ! ! A11 A(1,4,8) 114.0671 estimate D2E/DX2 ! ! A12 A(2,4,7) 114.0826 estimate D2E/DX2 ! ! A13 A(2,4,8) 114.0925 estimate D2E/DX2 ! ! A14 A(7,4,8) 109.5109 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(4,1,3,5) 116.5393 estimate D2E/DX2 ! ! D3 D(4,1,3,6) -116.5456 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(3,1,4,7) 116.5601 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -116.547 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(4,2,3,5) -116.5508 estimate D2E/DX2 ! ! D9 D(4,2,3,6) 116.544 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(3,2,4,7) -116.5628 estimate D2E/DX2 ! ! D12 D(3,2,4,8) 116.5243 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.202690 0.882353 0.000000 2 35 0 -0.340600 2.425540 -0.000270 3 13 0 1.202629 2.425543 0.000000 4 13 0 -0.340557 0.882353 0.000000 5 17 0 2.116260 3.339991 1.829389 6 17 0 2.116622 3.339189 -1.829609 7 17 0 -1.254703 -0.032033 -1.829163 8 17 0 -1.254042 -0.031746 1.829636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.182469 0.000000 3 Al 1.543190 1.543229 0.000000 4 Al 1.543247 1.543187 2.182397 0.000000 5 Cl 3.197070 3.196879 2.240000 3.927162 0.000000 6 Cl 3.196683 3.196744 2.240000 3.926989 3.658997 7 Cl 3.196985 3.196888 3.927339 2.240000 6.009903 8 Cl 3.196667 3.197059 3.926967 2.240000 4.767342 6 7 8 6 Cl 0.000000 7 Cl 4.767700 0.000000 8 Cl 6.009547 3.658799 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 35 0 0.000047 -0.000022 -1.091211 2 35 0 -0.000111 -0.000185 1.091258 3 13 0 -1.091226 0.000017 -0.000083 4 13 0 1.091172 0.000045 0.000146 5 17 0 -2.383896 1.829390 0.000268 6 17 0 -2.383538 -1.829608 -0.000376 7 17 0 2.384162 -1.829101 0.000203 8 17 0 2.383445 1.829698 -0.000241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702803 0.4826826 0.3807809 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2276.6111905453 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 5.10D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7467.61295135 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.05791-483.05753-101.53957-101.53956-101.53956 Alpha occ. eigenvalues -- -101.53955 -62.03876 -62.03537 -56.55069 -56.54995 Alpha occ. eigenvalues -- -56.54948 -56.54883 -56.54669 -56.54617 -56.17666 Alpha occ. eigenvalues -- -56.17666 -9.45673 -9.45672 -9.45671 -9.45670 Alpha occ. eigenvalues -- -8.77895 -8.77792 -7.21709 -7.21708 -7.21708 Alpha occ. eigenvalues -- -7.21707 -7.21260 -7.21259 -7.21258 -7.21258 Alpha occ. eigenvalues -- -7.21257 -7.21257 -7.21255 -7.21255 -6.72772 Alpha occ. eigenvalues -- -6.72738 -6.72663 -6.72662 -6.71113 -6.71108 Alpha occ. eigenvalues -- -4.35193 -4.35086 -2.92662 -2.92299 -2.92100 Alpha occ. eigenvalues -- -2.91603 -2.88115 -2.88014 -2.84743 -2.84538 Alpha occ. eigenvalues -- -2.83569 -2.83508 -2.83398 -2.83252 -2.83198 Alpha occ. eigenvalues -- -2.83191 -2.82741 -2.82637 -1.18299 -0.96842 Alpha occ. eigenvalues -- -0.82291 -0.81511 -0.81160 -0.80846 -0.64720 Alpha occ. eigenvalues -- -0.64543 -0.63794 -0.57704 -0.48766 -0.42418 Alpha occ. eigenvalues -- -0.40212 -0.39129 -0.38882 -0.36350 -0.34812 Alpha occ. eigenvalues -- -0.34193 -0.33742 -0.33345 -0.33141 -0.32359 Alpha occ. eigenvalues -- -0.32053 -0.32003 Alpha virt. eigenvalues -- -0.05809 -0.01612 -0.00495 0.00855 0.01037 Alpha virt. eigenvalues -- 0.01964 0.04650 0.05273 0.07147 0.08343 Alpha virt. eigenvalues -- 0.10063 0.12354 0.13851 0.14250 0.17509 Alpha virt. eigenvalues -- 0.20804 0.23257 0.24449 0.25272 0.26420 Alpha virt. eigenvalues -- 0.27441 0.32001 0.32485 0.33680 0.37948 Alpha virt. eigenvalues -- 0.39052 0.39314 0.41618 0.41950 0.42980 Alpha virt. eigenvalues -- 0.46788 0.51477 0.51873 0.52561 0.54109 Alpha virt. eigenvalues -- 0.54701 0.56836 0.57155 0.58143 0.59327 Alpha virt. eigenvalues -- 0.60335 0.61165 0.62827 0.64613 0.65297 Alpha virt. eigenvalues -- 0.65761 0.65945 0.66901 0.66935 0.70545 Alpha virt. eigenvalues -- 0.70943 0.76910 0.79481 0.86431 0.86888 Alpha virt. eigenvalues -- 0.87046 0.87357 0.87684 0.87732 0.89074 Alpha virt. eigenvalues -- 0.89616 0.92132 0.92350 0.92495 0.96826 Alpha virt. eigenvalues -- 0.97285 0.98212 0.99018 0.99827 1.05895 Alpha virt. eigenvalues -- 1.07465 1.08663 1.15863 1.17879 1.21994 Alpha virt. eigenvalues -- 1.23258 1.32219 1.46440 1.59945 1.60554 Alpha virt. eigenvalues -- 1.87698 1.89413 1.94345 2.20647 4.26659 Alpha virt. eigenvalues -- 4.28327 4.29237 4.30126 8.65120 8.91112 Alpha virt. eigenvalues -- 78.79698 82.30685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.472472 -0.391335 0.255173 0.255201 -0.031474 -0.031508 2 Br -0.391335 34.472517 0.255195 0.255127 -0.031492 -0.031498 3 Al 0.255173 0.255195 11.927948 -0.216480 0.398775 0.398730 4 Al 0.255201 0.255127 -0.216480 11.927990 -0.016904 -0.016894 5 Cl -0.031474 -0.031492 0.398775 -0.016904 16.977204 -0.021389 6 Cl -0.031508 -0.031498 0.398730 -0.016894 -0.021389 16.977321 7 Cl -0.031485 -0.031495 -0.016907 0.398782 -0.000065 -0.000225 8 Cl -0.031510 -0.031472 -0.016898 0.398754 -0.000225 -0.000065 7 8 1 Br -0.031485 -0.031510 2 Br -0.031495 -0.031472 3 Al -0.016907 -0.016898 4 Al 0.398782 0.398754 5 Cl -0.000065 -0.000225 6 Cl -0.000225 -0.000065 7 Cl 16.977237 -0.021401 8 Cl -0.021401 16.977277 Mulliken charges: 1 1 Br 0.534465 2 Br 0.534452 3 Al 0.014464 4 Al 0.014424 5 Cl -0.274431 6 Cl -0.274473 7 Cl -0.274441 8 Cl -0.274459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.534465 2 Br 0.534452 3 Al 0.014464 4 Al 0.014424 5 Cl -0.274431 6 Cl -0.274473 7 Cl -0.274441 8 Cl -0.274459 Electronic spatial extent (au): = 2864.2007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0006 Z= 0.0004 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.9791 YY= -122.3248 ZZ= -99.9725 XY= -0.0018 XZ= 0.0000 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8870 YY= -4.2327 ZZ= 18.1196 XY= -0.0018 XZ= 0.0000 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= -0.0098 ZZZ= 0.0021 XYY= -0.0002 XXY= 0.0002 XXZ= 0.0013 XZZ= -0.0012 YZZ= -0.0034 YYZ= 0.0004 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2223.5681 YYYY= -1201.2621 ZZZZ= -345.5732 XXXY= -0.0030 XXXZ= -0.0102 YYYX= -0.0169 YYYZ= -0.0069 ZZZX= -0.0053 ZZZY= -0.0066 XXYY= -599.3857 XXZZ= -405.0228 YYZZ= -257.3870 XXYZ= -0.0041 YYXZ= -0.0061 ZZXY= -0.0009 N-N= 2.276611190545D+03 E-N=-2.234327996715D+04 KE= 7.440125588138D+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 35 1.149429189 -1.149585048 0.000044030 2 35 -1.149489642 1.149591604 -0.000351608 3 13 0.986101625 0.986295151 0.000146688 4 13 -0.986043111 -0.986317730 0.000169662 5 17 -0.009841111 -0.009856061 -0.019633532 6 17 -0.009837896 -0.009831676 0.019627408 7 17 0.009850177 0.009852408 0.019625197 8 17 0.009830769 0.009851352 -0.019627847 ------------------------------------------------------------------- Cartesian Forces: Max 1.149591604 RMS 0.618405721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.058105563 RMS 0.365427897 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11574 0.16371 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19032 0.19032 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06531 Eigenvalues --- 1.12437 1.32981 1.33015 RFO step: Lambda=-1.57558831D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.04486481 RMS(Int)= 0.00046174 Iteration 2 RMS(Cart)= 0.00066300 RMS(Int)= 0.00001765 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91621 1.05810 0.00000 0.14753 0.14753 3.06374 R2 2.91631 1.05790 0.00000 0.14753 0.14753 3.06384 R3 2.91628 1.05795 0.00000 0.14753 0.14753 3.06381 R4 2.91620 1.05811 0.00000 0.14753 0.14753 3.06374 R5 4.23299 -0.02407 0.00000 -0.00558 -0.00558 4.22740 R6 4.23299 -0.02406 0.00000 -0.00558 -0.00558 4.22741 R7 4.23299 -0.02407 0.00000 -0.00558 -0.00558 4.22740 R8 4.23299 -0.02406 0.00000 -0.00558 -0.00558 4.22740 A1 1.57076 -0.11314 0.00000 -0.02523 -0.02523 1.54553 A2 1.57077 -0.11317 0.00000 -0.02523 -0.02523 1.54554 A3 1.57083 0.11314 0.00000 0.02523 0.02523 1.59606 A4 1.99130 -0.02628 0.00000 -0.00577 -0.00578 1.98552 A5 1.99091 -0.02624 0.00000 -0.00576 -0.00577 1.98514 A6 1.99107 -0.02628 0.00000 -0.00577 -0.00578 1.98529 A7 1.99094 -0.02624 0.00000 -0.00576 -0.00577 1.98517 A8 1.91148 0.00309 0.00000 0.00040 0.00035 1.91183 A9 1.57082 0.11316 0.00000 0.02523 0.02523 1.59606 A10 1.99117 -0.02627 0.00000 -0.00577 -0.00578 1.98539 A11 1.99085 -0.02627 0.00000 -0.00577 -0.00578 1.98507 A12 1.99112 -0.02627 0.00000 -0.00577 -0.00578 1.98534 A13 1.99129 -0.02627 0.00000 -0.00577 -0.00578 1.98551 A14 1.91132 0.00311 0.00000 0.00041 0.00035 1.91168 D1 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D2 2.03399 0.02132 0.00000 0.00487 0.00485 2.03885 D3 -2.03410 -0.02130 0.00000 -0.00487 -0.00485 -2.03895 D4 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D5 2.03436 0.02130 0.00000 0.00487 0.00485 2.03921 D6 -2.03413 -0.02128 0.00000 -0.00487 -0.00484 -2.03897 D7 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D8 -2.03420 -0.02129 0.00000 -0.00487 -0.00485 -2.03904 D9 2.03408 0.02131 0.00000 0.00487 0.00485 2.03893 D10 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D11 -2.03440 -0.02130 0.00000 -0.00487 -0.00485 -2.03925 D12 2.03373 0.02134 0.00000 0.00488 0.00486 2.03859 Item Value Threshold Converged? Maximum Force 1.058106 0.000450 NO RMS Force 0.365428 0.000300 NO Maximum Displacement 0.092973 0.001800 NO RMS Displacement 0.044639 0.001200 NO Predicted change in Energy=-5.800910D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.251888 0.833156 0.000003 2 35 0 -0.389799 2.474735 -0.000283 3 13 0 1.231370 2.454288 -0.000002 4 13 0 -0.369298 0.853606 0.000002 5 17 0 2.143568 3.367299 1.827202 6 17 0 2.143931 3.366508 -1.827422 7 17 0 -1.282011 -0.059350 -1.826973 8 17 0 -1.281351 -0.059052 1.827457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.321620 0.000000 3 Al 1.621262 1.621298 0.000000 4 Al 1.621315 1.621259 2.263696 0.000000 5 Cl 3.248943 3.248741 2.237045 3.996474 0.000000 6 Cl 3.248554 3.248613 2.237047 3.996308 3.654625 7 Cl 3.248854 3.248758 3.996659 2.237045 6.068732 8 Cl 3.248525 3.248935 3.996279 2.237046 4.844579 6 7 8 6 Cl 0.000000 7 Cl 4.844954 0.000000 8 Cl 6.068374 3.654430 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 35 0 0.000056 -0.000014 -1.160786 2 35 0 -0.000118 -0.000200 1.160834 3 13 0 -1.131874 0.000023 -0.000086 4 13 0 1.131822 0.000042 0.000147 5 17 0 -2.422504 1.827218 0.000271 6 17 0 -2.422178 -1.827406 -0.000387 7 17 0 2.422777 -1.826925 0.000193 8 17 0 2.422075 1.827505 -0.000221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7435207 0.4583548 0.3724400 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2211.4986774596 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 5.41D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7468.16319004 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0041 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 35 0.848090199 -0.848189346 0.000033629 2 35 -0.848134863 0.848195645 -0.000256539 3 13 0.731675884 0.731813725 0.000102238 4 13 -0.731633073 -0.731835384 0.000128371 5 17 -0.009717075 -0.009731295 -0.019147333 6 17 -0.009714168 -0.009708477 0.019142447 7 17 0.009725660 0.009728289 0.019139474 8 17 0.009707436 0.009726844 -0.019142287 ------------------------------------------------------------------- Cartesian Forces: Max 0.848195645 RMS 0.457413169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.781084372 RMS 0.269480459 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.50D-01 DEPred=-5.80D-01 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0094D-01 Trust test= 9.49D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05835240 RMS(Int)= 0.03232932 Iteration 2 RMS(Cart)= 0.03094898 RMS(Int)= 0.00011001 Iteration 3 RMS(Cart)= 0.00005156 RMS(Int)= 0.00010507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06374 0.78108 0.29507 0.00000 0.29507 3.35881 R2 3.06384 0.78094 0.29505 0.00000 0.29505 3.35889 R3 3.06381 0.78098 0.29506 0.00000 0.29506 3.35887 R4 3.06374 0.78108 0.29507 0.00000 0.29507 3.35880 R5 4.22740 -0.02357 -0.01117 0.00000 -0.01117 4.21623 R6 4.22741 -0.02356 -0.01116 0.00000 -0.01116 4.21624 R7 4.22740 -0.02357 -0.01117 0.00000 -0.01117 4.21624 R8 4.22740 -0.02356 -0.01116 0.00000 -0.01116 4.21624 A1 1.54553 -0.07550 -0.05046 0.00000 -0.05048 1.49505 A2 1.54554 -0.07551 -0.05046 0.00000 -0.05048 1.49506 A3 1.59606 0.07550 0.05046 0.00000 0.05048 1.64655 A4 1.98552 -0.01777 -0.01156 0.00000 -0.01163 1.97389 A5 1.98514 -0.01773 -0.01154 0.00000 -0.01161 1.97353 A6 1.98529 -0.01776 -0.01156 0.00000 -0.01163 1.97367 A7 1.98517 -0.01774 -0.01154 0.00000 -0.01161 1.97356 A8 1.91183 0.00230 0.00070 0.00000 0.00039 1.91222 A9 1.59606 0.07551 0.05046 0.00000 0.05048 1.64654 A10 1.98539 -0.01776 -0.01155 0.00000 -0.01162 1.97377 A11 1.98507 -0.01775 -0.01155 0.00000 -0.01162 1.97345 A12 1.98534 -0.01776 -0.01155 0.00000 -0.01162 1.97372 A13 1.98551 -0.01776 -0.01156 0.00000 -0.01162 1.97389 A14 1.91168 0.00231 0.00071 0.00000 0.00039 1.91207 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D2 2.03885 0.01385 0.00970 0.00000 0.00957 2.04842 D3 -2.03895 -0.01384 -0.00970 0.00000 -0.00956 -2.04851 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D5 2.03921 0.01383 0.00969 0.00000 0.00956 2.04877 D6 -2.03897 -0.01382 -0.00969 0.00000 -0.00955 -2.04853 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D8 -2.03904 -0.01383 -0.00969 0.00000 -0.00956 -2.04860 D9 2.03893 0.01384 0.00970 0.00000 0.00956 2.04849 D10 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D11 -2.03925 -0.01383 -0.00969 0.00000 -0.00956 -2.04881 D12 2.03859 0.01386 0.00971 0.00000 0.00958 2.04817 Item Value Threshold Converged? Maximum Force 0.781084 0.000450 NO RMS Force 0.269480 0.000300 NO Maximum Displacement 0.190695 0.001800 NO RMS Displacement 0.087964 0.001200 NO Predicted change in Energy=-6.049032D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.352797 0.732249 0.000011 2 35 0 -0.490711 2.575639 -0.000308 3 13 0 1.285452 2.508379 -0.000007 4 13 0 -0.423380 0.799512 0.000006 5 17 0 2.194987 3.418717 1.822626 6 17 0 2.195353 3.417950 -1.822847 7 17 0 -1.333430 -0.110786 -1.822392 8 17 0 -1.332771 -0.110469 1.822894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.607030 0.000000 3 Al 1.777406 1.777435 0.000000 4 Al 1.777449 1.777403 2.416678 0.000000 5 Cl 3.353852 3.353631 2.231135 4.127714 0.000000 6 Cl 3.353462 3.353517 2.231141 4.127563 3.645474 7 Cl 3.353756 3.353661 4.127912 2.231136 6.180071 8 Cl 3.353409 3.353850 4.127520 2.231139 4.990013 6 7 8 6 Cl 0.000000 7 Cl 4.990420 0.000000 8 Cl 6.179711 3.645286 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 35 0 0.000074 0.000013 -1.303492 2 35 0 -0.000133 -0.000241 1.303538 3 13 0 -1.208364 0.000031 -0.000093 4 13 0 1.208313 0.000037 0.000151 5 17 0 -2.495204 1.822668 0.000286 6 17 0 -2.494931 -1.822806 -0.000422 7 17 0 2.495488 -1.822365 0.000166 8 17 0 2.494809 1.822921 -0.000169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6895772 0.4149994 0.3573381 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2096.2866540288 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 5.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000002 0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7468.86445238 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0046 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 35 0.454645553 -0.454679390 0.000019325 2 35 -0.454669429 0.454683901 -0.000133714 3 13 0.404527453 0.404595573 0.000046775 4 13 -0.404505030 -0.404614221 0.000073941 5 17 -0.010075205 -0.010088748 -0.018602488 6 17 -0.010073393 -0.010068558 0.018599824 7 17 0.010083275 0.010086422 0.018595165 8 17 0.010066776 0.010085022 -0.018598828 ------------------------------------------------------------------- Cartesian Forces: Max 0.454683901 RMS 0.248643907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.420592684 RMS 0.144838967 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68173. Iteration 1 RMS(Cart)= 0.06003938 RMS(Int)= 0.10081502 Iteration 2 RMS(Cart)= 0.06458553 RMS(Int)= 0.03219660 Iteration 3 RMS(Cart)= 0.03079531 RMS(Int)= 0.00031114 Iteration 4 RMS(Cart)= 0.00000441 RMS(Int)= 0.00031113 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 0.42059 0.49623 0.00000 0.49623 3.85504 R2 3.35889 0.42053 0.49620 0.00000 0.49620 3.85509 R3 3.35887 0.42055 0.49621 0.00000 0.49621 3.85507 R4 3.35880 0.42059 0.49623 0.00000 0.49623 3.85503 R5 4.21623 -0.02342 -0.01878 0.00000 -0.01878 4.19745 R6 4.21624 -0.02341 -0.01877 0.00000 -0.01877 4.19747 R7 4.21624 -0.02342 -0.01878 0.00000 -0.01878 4.19746 R8 4.21624 -0.02341 -0.01877 0.00000 -0.01877 4.19747 A1 1.49505 -0.02747 -0.08489 0.00000 -0.08494 1.41011 A2 1.49506 -0.02748 -0.08490 0.00000 -0.08494 1.41012 A3 1.64655 0.02747 0.08490 0.00000 0.08494 1.73148 A4 1.97389 -0.00708 -0.01955 0.00000 -0.01976 1.95413 A5 1.97353 -0.00705 -0.01952 0.00000 -0.01973 1.95380 A6 1.97367 -0.00707 -0.01955 0.00000 -0.01976 1.95391 A7 1.97356 -0.00705 -0.01952 0.00000 -0.01973 1.95383 A8 1.91222 0.00248 0.00065 0.00000 -0.00027 1.91195 A9 1.64654 0.02748 0.08490 0.00000 0.08494 1.73148 A10 1.97377 -0.00707 -0.01954 0.00000 -0.01975 1.95402 A11 1.97345 -0.00706 -0.01954 0.00000 -0.01974 1.95371 A12 1.97372 -0.00707 -0.01954 0.00000 -0.01975 1.95397 A13 1.97389 -0.00708 -0.01954 0.00000 -0.01975 1.95414 A14 1.91207 0.00249 0.00066 0.00000 -0.00026 1.91181 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D2 2.04842 0.00413 0.01609 0.00000 0.01570 2.06412 D3 -2.04851 -0.00413 -0.01608 0.00000 -0.01569 -2.06420 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D5 2.04877 0.00412 0.01608 0.00000 0.01569 2.06445 D6 -2.04853 -0.00411 -0.01607 0.00000 -0.01568 -2.06420 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D8 -2.04860 -0.00412 -0.01608 0.00000 -0.01568 -2.06428 D9 2.04849 0.00413 0.01609 0.00000 0.01569 2.06419 D10 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D11 -2.04881 -0.00412 -0.01608 0.00000 -0.01568 -2.06449 D12 2.04817 0.00414 0.01611 0.00000 0.01571 2.06388 Item Value Threshold Converged? Maximum Force 0.420593 0.000450 NO RMS Force 0.144839 0.000300 NO Maximum Displacement 0.334213 0.001800 NO RMS Displacement 0.144257 0.001200 NO Predicted change in Energy=-2.297158D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.529651 0.555400 0.000029 2 35 0 -0.667568 2.752482 -0.000349 3 13 0 1.365872 2.588813 -0.000015 4 13 0 -0.503799 0.719071 0.000013 5 17 0 2.271529 3.495256 1.814333 6 17 0 2.271898 3.494527 -1.814557 7 17 0 -1.409970 -0.187352 -1.814092 8 17 0 -1.409316 -0.187007 1.814622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.107240 0.000000 3 Al 2.039998 2.040017 0.000000 4 Al 2.040026 2.039995 2.644165 0.000000 5 Cl 3.533389 3.533139 2.221195 4.324512 0.000000 6 Cl 3.533005 3.533051 2.221208 4.324386 3.628890 7 Cl 3.533282 3.533192 4.324728 2.221199 6.346692 8 Cl 3.532908 3.533398 4.324321 2.221204 5.206503 6 7 8 6 Cl 0.000000 7 Cl 5.206956 0.000000 8 Cl 6.346335 3.628715 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 35 0 0.000110 0.000160 -1.553598 2 35 0 -0.000164 -0.000407 1.553642 3 13 0 -1.322107 0.000042 -0.000106 4 13 0 1.322058 0.000030 0.000160 5 17 0 -2.603427 1.814409 0.000407 6 17 0 -2.603228 -1.814481 -0.000590 7 17 0 2.603728 -1.814094 0.000024 8 17 0 2.603076 1.814620 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6006028 0.3550743 0.3362903 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1937.4790344198 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.32D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000004 0.000006 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.37300874 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.137467892 -0.137465799 0.000006264 2 35 -0.137476236 0.137467432 -0.000037078 3 13 0.152293344 0.152313672 0.000006080 4 13 -0.152285524 -0.152327474 0.000029901 5 17 -0.011484330 -0.011497723 -0.018422312 6 17 -0.011485057 -0.011481341 0.018422819 7 17 0.011492205 0.011495916 0.018415308 8 17 0.011477706 0.011495318 -0.018420982 ------------------------------------------------------------------- Cartesian Forces: Max 0.152327474 RMS 0.084358288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133297736 RMS 0.046690891 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99996. Iteration 1 RMS(Cart)= 0.06261993 RMS(Int)= 0.10085977 Iteration 2 RMS(Cart)= 0.06296895 RMS(Int)= 0.03224494 Iteration 3 RMS(Cart)= 0.03013935 RMS(Int)= 0.00038309 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00038309 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85504 0.13330 0.49621 0.00000 0.49621 4.35124 R2 3.85509 0.13329 0.49618 0.00000 0.49618 4.35127 R3 3.85507 0.13330 0.49618 0.00000 0.49619 4.35126 R4 3.85503 0.13330 0.49620 0.00000 0.49620 4.35124 R5 4.19745 -0.02442 -0.01878 0.00000 -0.01878 4.17867 R6 4.19747 -0.02442 -0.01877 0.00000 -0.01877 4.17871 R7 4.19746 -0.02442 -0.01878 0.00000 -0.01878 4.17868 R8 4.19747 -0.02442 -0.01877 0.00000 -0.01877 4.17869 A1 1.41011 0.01081 -0.08493 0.00000 -0.08496 1.32515 A2 1.41012 0.01081 -0.08494 0.00000 -0.08496 1.32516 A3 1.73148 -0.01081 0.08493 0.00000 0.08496 1.81644 A4 1.95413 0.00111 -0.01976 0.00000 -0.02003 1.93411 A5 1.95380 0.00113 -0.01973 0.00000 -0.02000 1.93381 A6 1.95391 0.00113 -0.01976 0.00000 -0.02003 1.93389 A7 1.95383 0.00113 -0.01973 0.00000 -0.02000 1.93383 A8 1.91195 0.00504 -0.00027 0.00000 -0.00142 1.91053 A9 1.73148 -0.01081 0.08494 0.00000 0.08496 1.81644 A10 1.95402 0.00112 -0.01975 0.00000 -0.02002 1.93401 A11 1.95371 0.00113 -0.01974 0.00000 -0.02001 1.93369 A12 1.95397 0.00112 -0.01975 0.00000 -0.02002 1.93395 A13 1.95414 0.00111 -0.01975 0.00000 -0.02002 1.93412 A14 1.91181 0.00504 -0.00026 0.00000 -0.00141 1.91040 D1 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D2 2.06412 -0.00415 0.01570 0.00000 0.01523 2.07935 D3 -2.06420 0.00414 -0.01569 0.00000 -0.01522 -2.07942 D4 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D5 2.06445 -0.00416 0.01569 0.00000 0.01521 2.07967 D6 -2.06420 0.00416 -0.01568 0.00000 -0.01521 -2.07941 D7 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D8 -2.06428 0.00416 -0.01568 0.00000 -0.01521 -2.07950 D9 2.06419 -0.00414 0.01569 0.00000 0.01522 2.07941 D10 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D11 -2.06449 0.00415 -0.01568 0.00000 -0.01521 -2.07970 D12 2.06388 -0.00414 0.01571 0.00000 0.01524 2.07912 Item Value Threshold Converged? Maximum Force 0.133298 0.000450 NO RMS Force 0.046691 0.000300 NO Maximum Displacement 0.349786 0.001800 NO RMS Displacement 0.140330 0.001200 NO Predicted change in Energy=-3.067839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.714746 0.370311 0.000051 2 35 0 -0.852667 2.937564 -0.000387 3 13 0 1.432583 2.655536 -0.000023 4 13 0 -0.570508 0.652342 0.000018 5 17 0 2.335089 3.558811 1.805310 6 17 0 2.335462 3.558120 -1.805540 7 17 0 -1.473527 -0.250932 -1.805066 8 17 0 -1.472881 -0.250562 1.805620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.630757 0.000000 3 Al 2.302579 2.302587 0.000000 4 Al 2.302591 2.302575 2.832871 0.000000 5 Cl 3.716224 3.715949 2.211256 4.488779 0.000000 6 Cl 3.715855 3.715889 2.211276 4.488680 3.610850 7 Cl 3.716110 3.716025 4.489010 2.211262 6.484945 8 Cl 3.715714 3.716245 4.488593 2.211269 5.386275 6 7 8 6 Cl 0.000000 7 Cl 5.386769 0.000000 8 Cl 6.484598 3.610687 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 35 0 0.000160 1.815356 -0.002061 2 35 0 -0.000208 -1.815399 0.001801 3 13 0 -1.416459 0.000127 0.000049 4 13 0 1.416412 -0.000175 0.000023 5 17 0 -2.693296 0.001890 1.805412 6 17 0 -2.693158 -0.001634 -1.805437 7 17 0 2.693611 -0.002302 -1.805090 8 17 0 2.692978 0.002170 1.805593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5177649 0.3201063 0.3075878 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1810.6518207167 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.69D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707547 -0.706666 0.000001 0.000008 Ang= -89.93 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.50607442 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.015530760 -0.015523440 0.000000523 2 35 -0.015533646 0.015523592 -0.000001776 3 13 0.061035968 0.061043012 -0.000007878 4 13 -0.061032981 -0.061053555 0.000013494 5 17 -0.012977091 -0.012990326 -0.018348087 6 17 -0.012979992 -0.012977310 0.018351270 7 17 0.012984941 0.012989043 0.018341261 8 17 0.012972041 0.012988984 -0.018348807 ------------------------------------------------------------------- Cartesian Forces: Max 0.061053555 RMS 0.027811505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025582820 RMS 0.015184000 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11574 0.15089 0.16931 0.17088 0.17088 Eigenvalues --- 0.17088 0.18495 0.19286 0.19792 0.20742 Eigenvalues --- 0.20742 0.20743 0.20743 0.21573 0.26138 Eigenvalues --- 1.12365 1.26472 1.32998 RFO step: Lambda=-2.77264101D-02 EMin= 1.15742810D-01 Quartic linear search produced a step of 0.43277. Iteration 1 RMS(Cart)= 0.06206909 RMS(Int)= 0.00997693 Iteration 2 RMS(Cart)= 0.01140265 RMS(Int)= 0.00035198 Iteration 3 RMS(Cart)= 0.00001397 RMS(Int)= 0.00035192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35124 0.02391 0.21474 0.01542 0.23017 4.58141 R2 4.35127 0.02392 0.21473 0.01543 0.23016 4.58143 R3 4.35126 0.02392 0.21473 0.01543 0.23016 4.58142 R4 4.35124 0.02391 0.21474 0.01542 0.23017 4.58140 R5 4.17867 -0.02558 -0.00813 -0.13697 -0.14510 4.03357 R6 4.17871 -0.02558 -0.00812 -0.13697 -0.14509 4.03361 R7 4.17868 -0.02558 -0.00813 -0.13696 -0.14509 4.03359 R8 4.17869 -0.02558 -0.00812 -0.13696 -0.14509 4.03361 A1 1.32515 0.02359 -0.03677 0.09105 0.05461 1.37976 A2 1.32516 0.02359 -0.03677 0.09105 0.05461 1.37976 A3 1.81644 -0.02360 0.03677 -0.09105 -0.05461 1.76183 A4 1.93411 0.00351 -0.00867 0.00868 -0.00061 1.93349 A5 1.93381 0.00352 -0.00865 0.00873 -0.00055 1.93326 A6 1.93389 0.00352 -0.00867 0.00874 -0.00056 1.93333 A7 1.93383 0.00351 -0.00866 0.00873 -0.00055 1.93327 A8 1.91053 0.00831 -0.00061 0.05005 0.04895 1.95948 A9 1.81644 -0.02359 0.03677 -0.09105 -0.05461 1.76183 A10 1.93401 0.00351 -0.00866 0.00872 -0.00057 1.93343 A11 1.93369 0.00352 -0.00866 0.00877 -0.00052 1.93317 A12 1.93395 0.00351 -0.00866 0.00872 -0.00058 1.93337 A13 1.93412 0.00350 -0.00867 0.00865 -0.00064 1.93348 A14 1.91040 0.00832 -0.00061 0.05009 0.04899 1.95939 D1 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D2 2.07935 -0.00766 0.00659 -0.03769 -0.03098 2.04837 D3 -2.07942 0.00766 -0.00659 0.03767 0.03096 -2.04846 D4 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D5 2.07967 -0.00767 0.00658 -0.03772 -0.03101 2.04865 D6 -2.07941 0.00767 -0.00658 0.03771 0.03101 -2.04840 D7 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D8 -2.07950 0.00767 -0.00658 0.03771 0.03101 -2.04849 D9 2.07941 -0.00766 0.00659 -0.03767 -0.03096 2.04845 D10 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D11 -2.07970 0.00767 -0.00658 0.03772 0.03101 -2.04870 D12 2.07912 -0.00766 0.00660 -0.03767 -0.03095 2.04818 Item Value Threshold Converged? Maximum Force 0.025583 0.000450 NO RMS Force 0.015184 0.000300 NO Maximum Displacement 0.169170 0.001800 NO RMS Displacement 0.071372 0.001200 NO Predicted change in Energy=-1.183341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.753376 0.331711 0.000057 2 35 0 -0.891294 2.976134 -0.000373 3 13 0 1.522051 2.745028 -0.000045 4 13 0 -0.659971 0.562821 0.000037 5 17 0 2.362829 3.586472 1.772250 6 17 0 2.363150 3.585885 -1.772498 7 17 0 -1.501194 -0.278652 -1.772047 8 17 0 -1.500649 -0.278209 1.772602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.739953 0.000000 3 Al 2.424378 2.424385 0.000000 4 Al 2.424387 2.424374 3.085975 0.000000 5 Cl 3.755739 3.755532 2.134471 4.628231 0.000000 6 Cl 3.755452 3.755479 2.134496 4.628180 3.544748 7 Cl 3.755678 3.755588 4.628460 2.134483 6.513977 8 Cl 3.755342 3.755729 4.628061 2.134492 5.464633 6 7 8 6 Cl 0.000000 7 Cl 5.465144 0.000000 8 Cl 6.513670 3.544650 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 35 0 0.000110 1.869965 -0.000564 2 35 0 -0.000143 -1.869988 0.000320 3 13 0 -1.543005 0.000097 0.000044 4 13 0 1.542971 -0.000125 0.000021 5 17 0 -2.732455 0.000385 1.772380 6 17 0 -2.732388 -0.000219 -1.772368 7 17 0 2.732756 -0.000706 -1.772105 8 17 0 2.732179 0.000611 1.772545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5098118 0.3134715 0.2930164 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1779.7184797677 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000416 -0.000005 -0.000010 Ang= -0.05 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53342821 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.006801743 0.006806182 -0.000000990 2 35 0.006800121 -0.006806285 0.000003705 3 13 0.021230519 0.021233435 -0.000010537 4 13 -0.021230135 -0.021239474 0.000007512 5 17 -0.006007558 -0.006013859 -0.004970858 6 17 -0.006009123 -0.006009038 0.004975850 7 17 0.006012139 0.006013761 0.004969004 8 17 0.006005781 0.006015278 -0.004973686 ------------------------------------------------------------------- Cartesian Forces: Max 0.021239474 RMS 0.009950961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015807024 RMS 0.007198197 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.74D-02 DEPred=-1.18D-02 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 8.4853D-01 1.6984D+00 Trust test= 2.31D+00 RLast= 5.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10049 0.11574 0.15481 0.17088 0.17088 Eigenvalues --- 0.17088 0.18795 0.18983 0.20010 0.20238 Eigenvalues --- 0.20309 0.20309 0.20310 0.20310 0.24709 Eigenvalues --- 1.15958 1.26418 1.32998 RFO step: Lambda=-6.20221843D-03 EMin= 1.00490769D-01 Quartic linear search produced a step of 0.40229. Iteration 1 RMS(Cart)= 0.04697927 RMS(Int)= 0.00176727 Iteration 2 RMS(Cart)= 0.00190407 RMS(Int)= 0.00073216 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00073216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58141 0.00043 0.09259 -0.03433 0.05826 4.63968 R2 4.58143 0.00044 0.09259 -0.03433 0.05827 4.63969 R3 4.58142 0.00044 0.09259 -0.03433 0.05827 4.63969 R4 4.58140 0.00043 0.09259 -0.03433 0.05826 4.63967 R5 4.03357 -0.00886 -0.05837 -0.01595 -0.07432 3.95925 R6 4.03361 -0.00887 -0.05837 -0.01597 -0.07434 3.95928 R7 4.03359 -0.00887 -0.05837 -0.01596 -0.07433 3.95926 R8 4.03361 -0.00887 -0.05837 -0.01596 -0.07433 3.95928 A1 1.37976 0.01581 0.02197 0.05645 0.07915 1.45891 A2 1.37976 0.01581 0.02197 0.05645 0.07915 1.45891 A3 1.76183 -0.01581 -0.02197 -0.05645 -0.07915 1.68268 A4 1.93349 0.00138 -0.00025 0.00070 -0.00082 1.93268 A5 1.93326 0.00139 -0.00022 0.00074 -0.00075 1.93251 A6 1.93333 0.00139 -0.00022 0.00074 -0.00076 1.93257 A7 1.93327 0.00139 -0.00022 0.00074 -0.00075 1.93252 A8 1.95948 0.00796 0.01969 0.04332 0.06241 2.02189 A9 1.76183 -0.01581 -0.02197 -0.05645 -0.07915 1.68268 A10 1.93343 0.00138 -0.00023 0.00072 -0.00078 1.93265 A11 1.93317 0.00139 -0.00021 0.00077 -0.00072 1.93245 A12 1.93337 0.00138 -0.00023 0.00073 -0.00078 1.93259 A13 1.93348 0.00137 -0.00026 0.00069 -0.00084 1.93264 A14 1.95939 0.00796 0.01971 0.04334 0.06245 2.02184 D1 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00012 D2 2.04837 -0.00617 -0.01246 -0.02863 -0.04054 2.00783 D3 -2.04846 0.00617 0.01245 0.02860 0.04051 -2.00796 D4 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00012 D5 2.04865 -0.00618 -0.01248 -0.02865 -0.04057 2.00808 D6 -2.04840 0.00618 0.01247 0.02863 0.04056 -2.00784 D7 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00012 D8 -2.04849 0.00618 0.01247 0.02865 0.04057 -2.00792 D9 2.04845 -0.00617 -0.01245 -0.02860 -0.04051 2.00794 D10 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00012 D11 -2.04870 0.00618 0.01247 0.02864 0.04057 -2.00813 D12 2.04818 -0.00617 -0.01245 -0.02860 -0.04049 2.00768 Item Value Threshold Converged? Maximum Force 0.015807 0.000450 NO RMS Force 0.007198 0.000300 NO Maximum Displacement 0.124766 0.001800 NO RMS Displacement 0.047711 0.001200 NO Predicted change in Energy=-5.009462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.725445 0.359664 0.000049 2 35 0 -0.863363 2.948155 -0.000347 3 13 0 1.588023 2.811025 -0.000074 4 13 0 -0.725942 0.496798 0.000061 5 17 0 2.374560 3.598126 1.775161 6 17 0 2.374836 3.597634 -1.775422 7 17 0 -1.512852 -0.290364 -1.774990 8 17 0 -1.512410 -0.289848 1.775546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.660904 0.000000 3 Al 2.455210 2.455218 0.000000 4 Al 2.455220 2.455206 3.272626 0.000000 5 Cl 3.749668 3.749538 2.095143 4.730996 0.000000 6 Cl 3.749461 3.749486 2.095159 4.730998 3.550583 7 Cl 3.749649 3.749560 4.731212 2.095151 6.544914 8 Cl 3.749395 3.749630 4.730848 2.095159 5.497716 6 7 8 6 Cl 0.000000 7 Cl 5.498240 0.000000 8 Cl 6.544660 3.550536 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 35 0 0.000052 1.830448 -0.000586 2 35 0 -0.000070 -1.830456 0.000357 3 13 0 -1.636323 0.000056 0.000031 4 13 0 1.636303 -0.000068 0.000024 5 17 0 -2.748976 0.000412 1.775314 6 17 0 -2.748977 -0.000344 -1.775269 7 17 0 2.749263 -0.000644 -1.775075 8 17 0 2.748740 0.000602 1.775461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5211843 0.3077168 0.2920662 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1779.1133046845 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.71D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000005 -0.000011 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54021903 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.007187372 0.007189147 -0.000000894 2 35 0.007186371 -0.007189035 0.000003103 3 13 0.002744352 0.002745045 -0.000007542 4 13 -0.002744833 -0.002748279 0.000004216 5 17 -0.000849213 -0.000851093 0.003194616 6 17 -0.000848930 -0.000849631 -0.003191418 7 17 0.000851203 0.000850672 -0.003194272 8 17 0.000848421 0.000853175 0.003192190 ------------------------------------------------------------------- Cartesian Forces: Max 0.007189147 RMS 0.003436268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007876205 RMS 0.003661933 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.79D-03 DEPred=-5.01D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.4270D+00 8.5741D-01 Trust test= 1.36D+00 RLast= 2.86D-01 DXMaxT set to 8.57D-01 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08439 0.11574 0.15500 0.16061 0.17088 Eigenvalues --- 0.17088 0.17088 0.19642 0.19682 0.19682 Eigenvalues --- 0.19682 0.19682 0.20329 0.20988 0.23948 Eigenvalues --- 1.18716 1.25534 1.32998 RFO step: Lambda=-2.37188760D-03 EMin= 8.43928327D-02 Quartic linear search produced a step of 0.36625. Iteration 1 RMS(Cart)= 0.03998683 RMS(Int)= 0.00107076 Iteration 2 RMS(Cart)= 0.00083187 RMS(Int)= 0.00059758 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00059758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63968 -0.00330 0.02134 -0.02809 -0.00675 4.63293 R2 4.63969 -0.00330 0.02134 -0.02809 -0.00675 4.63295 R3 4.63969 -0.00330 0.02134 -0.02809 -0.00675 4.63295 R4 4.63967 -0.00330 0.02134 -0.02809 -0.00675 4.63292 R5 3.95925 0.00207 -0.02722 0.02659 -0.00063 3.95862 R6 3.95928 0.00207 -0.02723 0.02658 -0.00065 3.95863 R7 3.95926 0.00207 -0.02722 0.02658 -0.00064 3.95862 R8 3.95928 0.00207 -0.02722 0.02657 -0.00065 3.95863 A1 1.45891 0.00788 0.02899 0.03337 0.06293 1.52185 A2 1.45891 0.00788 0.02899 0.03337 0.06293 1.52185 A3 1.68268 -0.00788 -0.02899 -0.03337 -0.06293 1.61975 A4 1.93268 0.00015 -0.00030 -0.00075 -0.00207 1.93060 A5 1.93251 0.00016 -0.00027 -0.00072 -0.00201 1.93049 A6 1.93257 0.00016 -0.00028 -0.00073 -0.00203 1.93054 A7 1.93252 0.00016 -0.00028 -0.00072 -0.00202 1.93051 A8 2.02189 0.00500 0.02286 0.02581 0.04819 2.07008 A9 1.68268 -0.00788 -0.02899 -0.03337 -0.06293 1.61975 A10 1.93265 0.00016 -0.00029 -0.00074 -0.00205 1.93060 A11 1.93245 0.00016 -0.00026 -0.00070 -0.00199 1.93046 A12 1.93259 0.00016 -0.00029 -0.00073 -0.00204 1.93055 A13 1.93264 0.00015 -0.00031 -0.00075 -0.00208 1.93056 A14 2.02184 0.00500 0.02287 0.02582 0.04822 2.07006 D1 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00011 D2 2.00783 -0.00348 -0.01485 -0.01672 -0.03107 1.97676 D3 -2.00796 0.00348 0.01484 0.01670 0.03104 -1.97691 D4 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00011 D5 2.00808 -0.00348 -0.01486 -0.01674 -0.03110 1.97698 D6 -2.00784 0.00348 0.01486 0.01673 0.03109 -1.97675 D7 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00011 D8 -2.00792 0.00349 0.01486 0.01674 0.03111 -1.97681 D9 2.00794 -0.00348 -0.01484 -0.01670 -0.03104 1.97690 D10 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00011 D11 -2.00813 0.00348 0.01486 0.01674 0.03110 -1.97703 D12 2.00768 -0.00348 -0.01483 -0.01669 -0.03103 1.97666 Item Value Threshold Converged? Maximum Force 0.007876 0.000450 NO RMS Force 0.003662 0.000300 NO Maximum Displacement 0.073495 0.001800 NO RMS Displacement 0.039874 0.001200 NO Predicted change in Energy=-1.715303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.686584 0.398538 0.000040 2 35 0 -0.824503 2.909263 -0.000325 3 13 0 1.626416 2.849439 -0.000100 4 13 0 -0.764336 0.458368 0.000083 5 17 0 2.382386 3.605892 1.801153 6 17 0 2.382635 3.605479 -1.801430 7 17 0 -1.520618 -0.298182 -1.801000 8 17 0 -1.520267 -0.297607 1.801563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.550958 0.000000 3 Al 2.451639 2.451649 0.000000 4 Al 2.451651 2.451634 3.381260 0.000000 5 Cl 3.743697 3.743628 2.094809 4.801315 0.000000 6 Cl 3.743561 3.743586 2.094816 4.801374 3.602583 7 Cl 3.743703 3.743623 4.801518 2.094810 6.591718 8 Cl 3.743527 3.743649 4.801198 2.094817 5.519784 6 7 8 6 Cl 0.000000 7 Cl 5.520322 0.000000 8 Cl 6.591531 3.602563 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 35 0 0.000015 1.762259 -0.216268 2 35 0 -0.000022 -1.762284 0.216050 3 13 0 -1.690634 0.000028 0.000020 4 13 0 1.690625 -0.000025 0.000029 5 17 0 -2.759983 0.219263 1.787938 6 17 0 -2.760059 -0.219242 -1.787858 7 17 0 2.760262 -0.219391 -1.787703 8 17 0 2.759800 0.219420 1.788035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311968 0.3019679 0.2942824 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1782.1421370939 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.64D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998147 0.060856 -0.000006 -0.000006 Ang= 6.98 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54239275 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.003012072 0.003012270 -0.000001720 2 35 0.003011556 -0.003011856 0.000002932 3 13 -0.001090120 -0.001089548 -0.000004050 4 13 0.001089942 0.001088241 0.000002835 5 17 -0.000101329 -0.000103497 0.001815134 6 17 -0.000101853 -0.000100840 -0.001813935 7 17 0.000102455 0.000102613 -0.001815374 8 17 0.000101419 0.000102617 0.001814179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012270 RMS 0.001504024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173473 RMS 0.001284860 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.17D-03 DEPred=-1.72D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.4420D+00 5.0584D-01 Trust test= 1.27D+00 RLast= 1.69D-01 DXMaxT set to 8.57D-01 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08217 0.11574 0.12517 0.16542 0.17088 Eigenvalues --- 0.17088 0.17088 0.19180 0.19180 0.19180 Eigenvalues --- 0.19180 0.20139 0.20593 0.20913 0.24827 Eigenvalues --- 1.20360 1.24584 1.32998 RFO step: Lambda=-1.50242061D-04 EMin= 8.21665389D-02 Quartic linear search produced a step of 0.36694. Iteration 1 RMS(Cart)= 0.01483967 RMS(Int)= 0.00021179 Iteration 2 RMS(Cart)= 0.00012835 RMS(Int)= 0.00018678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63293 -0.00217 -0.00248 -0.01380 -0.01628 4.61665 R2 4.63295 -0.00217 -0.00248 -0.01380 -0.01628 4.61667 R3 4.63295 -0.00217 -0.00248 -0.01380 -0.01628 4.61667 R4 4.63292 -0.00217 -0.00248 -0.01380 -0.01628 4.61664 R5 3.95862 0.00149 -0.00023 0.00741 0.00717 3.96579 R6 3.95863 0.00149 -0.00024 0.00741 0.00717 3.96580 R7 3.95862 0.00149 -0.00024 0.00741 0.00717 3.96579 R8 3.95863 0.00149 -0.00024 0.00741 0.00717 3.96580 A1 1.52185 0.00161 0.02309 -0.00330 0.01998 1.54182 A2 1.52185 0.00161 0.02309 -0.00330 0.01998 1.54182 A3 1.61975 -0.00161 -0.02309 0.00330 -0.01998 1.59977 A4 1.93060 -0.00031 -0.00076 -0.00105 -0.00213 1.92847 A5 1.93049 -0.00030 -0.00074 -0.00104 -0.00210 1.92840 A6 1.93054 -0.00030 -0.00074 -0.00105 -0.00211 1.92843 A7 1.93051 -0.00030 -0.00074 -0.00104 -0.00210 1.92841 A8 2.07008 0.00197 0.01768 0.00125 0.01881 2.08888 A9 1.61975 -0.00161 -0.02309 0.00330 -0.01998 1.59977 A10 1.93060 -0.00031 -0.00075 -0.00106 -0.00213 1.92847 A11 1.93046 -0.00030 -0.00073 -0.00104 -0.00208 1.92838 A12 1.93055 -0.00030 -0.00075 -0.00105 -0.00211 1.92844 A13 1.93056 -0.00031 -0.00076 -0.00105 -0.00213 1.92844 A14 2.07006 0.00197 0.01769 0.00125 0.01882 2.08887 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 1.97676 -0.00109 -0.01140 0.00005 -0.01118 1.96557 D3 -1.97691 0.00109 0.01139 -0.00006 0.01116 -1.96575 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D5 1.97698 -0.00109 -0.01141 0.00005 -0.01119 1.96579 D6 -1.97675 0.00109 0.01141 -0.00005 0.01119 -1.96556 D7 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D8 -1.97681 0.00109 0.01141 -0.00004 0.01120 -1.96561 D9 1.97690 -0.00109 -0.01139 0.00006 -0.01116 1.96574 D10 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D11 -1.97703 0.00109 0.01141 -0.00004 0.01120 -1.96582 D12 1.97666 -0.00109 -0.01138 0.00006 -0.01115 1.96551 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.030951 0.001800 NO RMS Displacement 0.014830 0.001200 NO Predicted change in Energy=-2.471120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.670216 0.414912 0.000032 2 35 0 -0.808137 2.892885 -0.000310 3 13 0 1.634645 2.857677 -0.000116 4 13 0 -0.772567 0.450124 0.000098 5 17 0 2.379965 3.603437 1.814404 6 17 0 2.380205 3.603072 -1.814694 7 17 0 -1.518160 -0.295760 -1.814260 8 17 0 -1.517870 -0.295156 1.814829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.504652 0.000000 3 Al 2.443024 2.443035 0.000000 4 Al 2.443037 2.443020 3.404552 0.000000 5 Cl 3.736627 3.736585 2.098605 4.813891 0.000000 6 Cl 3.736534 3.736560 2.098611 4.813992 3.629098 7 Cl 3.736636 3.736576 4.814089 2.098606 6.600478 8 Cl 3.736519 3.736584 4.813806 2.098611 5.512907 6 7 8 6 Cl 0.000000 7 Cl 5.513451 0.000000 8 Cl 6.600349 3.629089 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 35 0 0.000002 0.000247 -1.752328 2 35 0 -0.000004 -0.000462 1.752324 3 13 0 -1.702278 0.000021 -0.000012 4 13 0 1.702274 0.000025 0.000013 5 17 0 -2.756519 1.814606 0.000406 6 17 0 -2.756656 -1.814491 -0.000401 7 17 0 2.756795 -1.814399 -0.000301 8 17 0 2.756388 1.814690 0.000302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5346729 0.3008557 0.2965987 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1785.7549815615 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.748983 0.662589 -0.000005 0.000002 Ang= 83.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54265854 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000400660 0.000400293 -0.000000036 2 35 0.000400317 -0.000399782 0.000000610 3 13 -0.000582325 -0.000581639 -0.000002889 4 13 0.000582273 0.000580845 0.000002329 5 17 -0.000179526 -0.000180329 0.000261758 6 17 -0.000179385 -0.000179151 -0.000260730 7 17 0.000180477 0.000179722 -0.000261877 8 17 0.000178829 0.000180041 0.000260835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582325 RMS 0.000324428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678489 RMS 0.000391342 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.66D-04 DEPred=-2.47D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 1.4420D+00 2.0359D-01 Trust test= 1.08D+00 RLast= 6.79D-02 DXMaxT set to 8.57D-01 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08452 0.10518 0.11574 0.16708 0.17088 Eigenvalues --- 0.17088 0.17088 0.19016 0.19016 0.19016 Eigenvalues --- 0.19016 0.20301 0.20685 0.20696 0.25472 Eigenvalues --- 1.20794 1.24212 1.32998 RFO step: Lambda=-2.46312520D-05 EMin= 8.45172466D-02 Quartic linear search produced a step of 0.10951. Iteration 1 RMS(Cart)= 0.00463667 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61665 -0.00067 -0.00178 -0.00417 -0.00595 4.61069 R2 4.61667 -0.00067 -0.00178 -0.00417 -0.00595 4.61072 R3 4.61667 -0.00067 -0.00178 -0.00417 -0.00595 4.61071 R4 4.61664 -0.00067 -0.00178 -0.00417 -0.00595 4.61068 R5 3.96579 0.00010 0.00079 0.00054 0.00133 3.96712 R6 3.96580 0.00010 0.00079 0.00054 0.00133 3.96713 R7 3.96579 0.00010 0.00079 0.00054 0.00133 3.96712 R8 3.96580 0.00010 0.00079 0.00054 0.00133 3.96713 A1 1.54182 -0.00058 0.00219 -0.00358 -0.00139 1.54043 A2 1.54182 -0.00058 0.00219 -0.00358 -0.00139 1.54043 A3 1.59977 0.00058 -0.00219 0.00358 0.00139 1.60116 A4 1.92847 -0.00033 -0.00023 -0.00116 -0.00140 1.92707 A5 1.92840 -0.00033 -0.00023 -0.00114 -0.00138 1.92702 A6 1.92843 -0.00033 -0.00023 -0.00115 -0.00139 1.92704 A7 1.92841 -0.00033 -0.00023 -0.00115 -0.00138 1.92702 A8 2.08888 0.00068 0.00206 0.00143 0.00349 2.09237 A9 1.59977 0.00058 -0.00219 0.00358 0.00139 1.60116 A10 1.92847 -0.00033 -0.00023 -0.00116 -0.00140 1.92707 A11 1.92838 -0.00033 -0.00023 -0.00114 -0.00138 1.92700 A12 1.92844 -0.00033 -0.00023 -0.00115 -0.00139 1.92705 A13 1.92844 -0.00033 -0.00023 -0.00115 -0.00139 1.92705 A14 2.08887 0.00068 0.00206 0.00143 0.00349 2.09236 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 1.96557 -0.00018 -0.00122 0.00003 -0.00119 1.96439 D3 -1.96575 0.00018 0.00122 -0.00004 0.00118 -1.96457 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D5 1.96579 -0.00018 -0.00123 0.00003 -0.00119 1.96460 D6 -1.96556 0.00018 0.00123 -0.00003 0.00119 -1.96438 D7 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D8 -1.96561 0.00018 0.00123 -0.00003 0.00120 -1.96441 D9 1.96574 -0.00018 -0.00122 0.00004 -0.00118 1.96456 D10 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D11 -1.96582 0.00018 0.00123 -0.00002 0.00120 -1.96462 D12 1.96551 -0.00018 -0.00122 0.00004 -0.00117 1.96433 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.008351 0.001800 NO RMS Displacement 0.004637 0.001200 NO Predicted change in Energy=-1.474565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.669455 0.415674 0.000031 2 35 0 -0.807377 2.892122 -0.000306 3 13 0 1.632229 2.855263 -0.000123 4 13 0 -0.770152 0.452537 0.000105 5 17 0 2.375566 3.599019 1.816845 6 17 0 2.375798 3.598680 -1.817140 7 17 0 -1.513741 -0.291358 -1.816703 8 17 0 -1.513481 -0.290746 1.817275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.502498 0.000000 3 Al 2.439873 2.439884 0.000000 4 Al 2.439885 2.439869 3.397724 0.000000 5 Cl 3.732705 3.732675 2.099308 4.805874 0.000000 6 Cl 3.732634 3.732655 2.099313 4.805996 3.633985 7 Cl 3.732714 3.732666 4.806070 2.099309 6.592754 8 Cl 3.732624 3.732671 4.805808 2.099313 5.500450 6 7 8 6 Cl 0.000000 7 Cl 5.500992 0.000000 8 Cl 6.592655 3.633979 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 35 0 -0.000001 0.000144 -1.751250 2 35 0 0.000000 -0.000356 1.751247 3 13 0 -1.698863 0.000021 -0.000009 4 13 0 1.698860 0.000024 0.000010 5 17 0 -2.750276 1.817059 0.000291 6 17 0 -2.750442 -1.816926 -0.000283 7 17 0 2.750550 -1.816854 -0.000211 8 17 0 2.750174 1.817124 0.000208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5343078 0.3016068 0.2976504 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1787.2905530477 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54267981 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000042046 -0.000042548 0.000000012 2 35 -0.000042344 0.000043071 0.000000423 3 13 -0.000096173 -0.000095482 -0.000002256 4 13 0.000096213 0.000094755 0.000001888 5 17 -0.000163186 -0.000163784 0.000023928 6 17 -0.000163098 -0.000162856 -0.000023138 7 17 0.000163918 0.000163333 -0.000024038 8 17 0.000162624 0.000163511 0.000023182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163918 RMS 0.000103957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485061 RMS 0.000237521 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.13D-05 DEPred=-1.47D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 1.4420D+00 4.3231D-02 Trust test= 1.44D+00 RLast= 1.44D-02 DXMaxT set to 8.57D-01 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07865 0.08388 0.11574 0.16709 0.17088 Eigenvalues --- 0.17088 0.17088 0.19022 0.19022 0.19022 Eigenvalues --- 0.19022 0.19314 0.20302 0.20687 0.22040 Eigenvalues --- 1.20751 1.24214 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.42083495D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75801 -0.75801 Iteration 1 RMS(Cart)= 0.00549122 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61069 -0.00019 -0.00451 0.00070 -0.00382 4.60688 R2 4.61072 -0.00019 -0.00451 0.00070 -0.00382 4.60690 R3 4.61071 -0.00019 -0.00451 0.00070 -0.00382 4.60690 R4 4.61068 -0.00019 -0.00451 0.00070 -0.00382 4.60687 R5 3.96712 -0.00010 0.00101 -0.00096 0.00004 3.96716 R6 3.96713 -0.00010 0.00101 -0.00097 0.00004 3.96717 R7 3.96712 -0.00010 0.00101 -0.00096 0.00004 3.96716 R8 3.96713 -0.00010 0.00101 -0.00097 0.00004 3.96717 A1 1.54043 -0.00048 -0.00106 -0.00220 -0.00326 1.53717 A2 1.54043 -0.00049 -0.00106 -0.00220 -0.00326 1.53717 A3 1.60116 0.00049 0.00106 0.00220 0.00326 1.60442 A4 1.92707 -0.00023 -0.00106 -0.00077 -0.00183 1.92525 A5 1.92702 -0.00022 -0.00105 -0.00076 -0.00180 1.92521 A6 1.92704 -0.00023 -0.00105 -0.00076 -0.00182 1.92523 A7 1.92702 -0.00022 -0.00105 -0.00076 -0.00181 1.92522 A8 2.09237 0.00041 0.00264 0.00106 0.00370 2.09607 A9 1.60116 0.00048 0.00106 0.00220 0.00326 1.60442 A10 1.92707 -0.00023 -0.00106 -0.00077 -0.00183 1.92524 A11 1.92700 -0.00022 -0.00104 -0.00076 -0.00180 1.92520 A12 1.92705 -0.00023 -0.00105 -0.00076 -0.00182 1.92523 A13 1.92705 -0.00023 -0.00105 -0.00076 -0.00182 1.92523 A14 2.09236 0.00041 0.00265 0.00106 0.00370 2.09607 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.96439 -0.00008 -0.00090 -0.00005 -0.00096 1.96343 D3 -1.96457 0.00008 0.00090 0.00005 0.00095 -1.96362 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D5 1.96460 -0.00009 -0.00090 -0.00006 -0.00096 1.96364 D6 -1.96438 0.00008 0.00090 0.00005 0.00095 -1.96342 D7 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -1.96441 0.00009 0.00091 0.00006 0.00097 -1.96345 D9 1.96456 -0.00008 -0.00089 -0.00005 -0.00094 1.96362 D10 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 -1.96462 0.00009 0.00091 0.00006 0.00097 -1.96365 D12 1.96433 -0.00008 -0.00089 -0.00005 -0.00094 1.96340 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.010214 0.001800 NO RMS Displacement 0.005492 0.001200 NO Predicted change in Energy=-8.059610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.670386 0.414745 0.000030 2 35 0 -0.808309 2.893051 -0.000301 3 13 0 1.629214 2.852251 -0.000133 4 13 0 -0.767139 0.455549 0.000115 5 17 0 2.370187 3.593616 1.818803 6 17 0 2.370410 3.593311 -1.819105 7 17 0 -1.508335 -0.285977 -1.818665 8 17 0 -1.508117 -0.285353 1.819240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.505129 0.000000 3 Al 2.437853 2.437864 0.000000 4 Al 2.437866 2.437850 3.389201 0.000000 5 Cl 3.728656 3.728642 2.099331 4.795613 0.000000 6 Cl 3.728614 3.728629 2.099334 4.795761 3.637908 7 Cl 3.728663 3.728633 4.795805 2.099331 6.582199 8 Cl 3.728611 3.728634 4.795573 2.099334 5.485220 6 7 8 6 Cl 0.000000 7 Cl 5.485758 0.000000 8 Cl 6.582140 3.637905 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 35 0 -0.000004 0.000044 -1.752565 2 35 0 0.000004 -0.000253 1.752563 3 13 0 -1.694602 0.000021 -0.000005 4 13 0 1.694600 0.000023 0.000007 5 17 0 -2.742641 1.819032 0.000174 6 17 0 -2.742847 -1.818875 -0.000165 7 17 0 2.742911 -1.818832 -0.000129 8 17 0 2.742579 1.819072 0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5333349 0.3026243 0.2986891 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.6182082195 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54268930 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000205017 -0.000205670 0.000000054 2 35 -0.000205246 0.000206183 0.000000258 3 13 0.000179541 0.000180187 -0.000001385 4 13 -0.000179408 -0.000180807 0.000001146 5 17 -0.000070892 -0.000071180 -0.000017805 6 17 -0.000070837 -0.000070653 0.000018255 7 17 0.000071302 0.000070939 0.000017734 8 17 0.000070524 0.000071002 -0.000018255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206183 RMS 0.000119039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168465 RMS 0.000093645 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.49D-06 DEPred=-8.06D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.4420D+00 3.8163D-02 Trust test= 1.18D+00 RLast= 1.27D-02 DXMaxT set to 8.57D-01 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07359 0.09474 0.11574 0.15575 0.16699 Eigenvalues --- 0.17088 0.17088 0.17088 0.19041 0.19041 Eigenvalues --- 0.19041 0.19041 0.20293 0.20683 0.21219 Eigenvalues --- 1.20679 1.24253 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.95575891D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68383 -1.16961 0.48578 Iteration 1 RMS(Cart)= 0.00193350 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60688 0.00012 0.00028 0.00058 0.00086 4.60773 R2 4.60690 0.00012 0.00028 0.00058 0.00086 4.60776 R3 4.60690 0.00012 0.00028 0.00058 0.00086 4.60775 R4 4.60687 0.00012 0.00028 0.00058 0.00086 4.60773 R5 3.96716 -0.00007 -0.00062 0.00014 -0.00048 3.96668 R6 3.96717 -0.00007 -0.00062 0.00014 -0.00048 3.96669 R7 3.96716 -0.00007 -0.00062 0.00014 -0.00048 3.96668 R8 3.96717 -0.00007 -0.00062 0.00014 -0.00048 3.96669 A1 1.53717 -0.00017 -0.00155 0.00023 -0.00133 1.53584 A2 1.53717 -0.00017 -0.00155 0.00023 -0.00133 1.53584 A3 1.60442 0.00017 0.00155 -0.00023 0.00133 1.60575 A4 1.92525 -0.00008 -0.00057 -0.00028 -0.00085 1.92440 A5 1.92521 -0.00008 -0.00056 -0.00027 -0.00083 1.92438 A6 1.92523 -0.00008 -0.00057 -0.00028 -0.00084 1.92439 A7 1.92522 -0.00008 -0.00056 -0.00027 -0.00084 1.92438 A8 2.09607 0.00015 0.00084 0.00099 0.00183 2.09790 A9 1.60442 0.00017 0.00155 -0.00023 0.00133 1.60575 A10 1.92524 -0.00008 -0.00057 -0.00028 -0.00085 1.92439 A11 1.92520 -0.00008 -0.00056 -0.00027 -0.00083 1.92437 A12 1.92523 -0.00008 -0.00057 -0.00027 -0.00084 1.92439 A13 1.92523 -0.00008 -0.00057 -0.00028 -0.00084 1.92439 A14 2.09607 0.00015 0.00084 0.00099 0.00183 2.09790 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.96343 -0.00003 -0.00008 -0.00044 -0.00052 1.96291 D3 -1.96362 0.00003 0.00007 0.00044 0.00052 -1.96310 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 1.96364 -0.00003 -0.00008 -0.00045 -0.00052 1.96312 D6 -1.96342 0.00003 0.00008 0.00044 0.00052 -1.96291 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -1.96345 0.00003 0.00008 0.00045 0.00053 -1.96292 D9 1.96362 -0.00003 -0.00007 -0.00044 -0.00051 1.96310 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 -1.96365 0.00003 0.00008 0.00045 0.00053 -1.96312 D12 1.96340 -0.00003 -0.00007 -0.00044 -0.00051 1.96289 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.003546 0.001800 NO RMS Displacement 0.001934 0.001200 NO Predicted change in Energy=-9.767159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.671411 0.413719 0.000030 2 35 0 -0.809336 2.894076 -0.000298 3 13 0 1.628614 2.851652 -0.000139 4 13 0 -0.766539 0.456147 0.000121 5 17 0 2.368328 3.591742 1.819537 6 17 0 2.368544 3.591456 -1.819845 7 17 0 -1.506459 -0.284116 -1.819402 8 17 0 -1.506266 -0.283486 1.819979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.508030 0.000000 3 Al 2.438308 2.438319 0.000000 4 Al 2.438320 2.438305 3.387506 0.000000 5 Cl 3.727751 3.727745 2.099079 4.792663 0.000000 6 Cl 3.727727 3.727736 2.099080 4.792827 3.639382 7 Cl 3.727756 3.727737 4.792853 2.099079 6.578611 8 Cl 3.727726 3.727737 4.792639 2.099080 5.479952 6 7 8 6 Cl 0.000000 7 Cl 5.480485 0.000000 8 Cl 6.578576 3.639381 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 35 0 -0.000004 -0.000013 -1.754016 2 35 0 0.000005 -0.000193 1.754014 3 13 0 -1.693754 0.000021 -0.000004 4 13 0 1.693753 0.000022 0.000005 5 17 0 -2.739994 1.819777 0.000106 6 17 0 -2.740224 -1.819605 -0.000096 7 17 0 2.740261 -1.819580 -0.000081 8 17 0 2.739957 1.819801 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326724 0.3029510 0.2989317 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.6986824401 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Computing\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54269096 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000070919 -0.000071617 0.000000072 2 35 -0.000071099 0.000072097 0.000000207 3 13 0.000071523 0.000072119 -0.000000844 4 13 -0.000071375 -0.000072641 0.000000629 5 17 -0.000010316 -0.000010442 0.000023366 6 17 -0.000010280 -0.000010171 -0.000023124 7 17 0.000010545 0.000010322 -0.000023407 8 17 0.000010084 0.000010333 0.000023102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072641 RMS 0.000042873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062185 RMS 0.000027827 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.66D-06 DEPred=-9.77D-07 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-03 DXNew= 1.4420D+00 1.5118D-02 Trust test= 1.70D+00 RLast= 5.04D-03 DXMaxT set to 8.57D-01 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06157 0.09583 0.11298 0.11574 0.16696 Eigenvalues --- 0.17088 0.17088 0.17088 0.19049 0.19049 Eigenvalues --- 0.19049 0.19049 0.20290 0.20682 0.21954 Eigenvalues --- 1.20663 1.24277 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-9.01513822D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.85728 -1.29895 0.71620 -0.27452 Iteration 1 RMS(Cart)= 0.00052473 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60773 0.00006 0.00079 0.00002 0.00081 4.60854 R2 4.60776 0.00006 0.00079 0.00002 0.00081 4.60856 R3 4.60775 0.00006 0.00079 0.00002 0.00081 4.60856 R4 4.60773 0.00006 0.00079 0.00002 0.00081 4.60854 R5 3.96668 0.00001 -0.00006 0.00007 0.00001 3.96669 R6 3.96669 0.00001 -0.00006 0.00007 0.00001 3.96670 R7 3.96668 0.00001 -0.00006 0.00007 0.00001 3.96669 R8 3.96669 0.00001 -0.00006 0.00007 0.00001 3.96670 A1 1.53584 -0.00002 -0.00008 -0.00005 -0.00013 1.53571 A2 1.53584 -0.00002 -0.00008 -0.00005 -0.00013 1.53571 A3 1.60575 0.00002 0.00008 0.00005 0.00013 1.60588 A4 1.92440 -0.00002 -0.00030 0.00000 -0.00030 1.92409 A5 1.92438 -0.00002 -0.00030 0.00000 -0.00029 1.92408 A6 1.92439 -0.00002 -0.00030 0.00000 -0.00030 1.92409 A7 1.92438 -0.00002 -0.00030 0.00000 -0.00030 1.92408 A8 2.09790 0.00005 0.00089 -0.00004 0.00085 2.09875 A9 1.60575 0.00002 0.00008 0.00005 0.00013 1.60588 A10 1.92439 -0.00002 -0.00030 0.00000 -0.00030 1.92409 A11 1.92437 -0.00002 -0.00030 0.00000 -0.00029 1.92408 A12 1.92439 -0.00002 -0.00030 0.00000 -0.00030 1.92409 A13 1.92439 -0.00002 -0.00030 0.00000 -0.00030 1.92409 A14 2.09790 0.00005 0.00089 -0.00004 0.00085 2.09875 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.96291 -0.00002 -0.00035 0.00002 -0.00033 1.96258 D3 -1.96310 0.00002 0.00035 -0.00002 0.00033 -1.96278 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 1.96312 -0.00002 -0.00035 0.00002 -0.00033 1.96279 D6 -1.96291 0.00002 0.00035 -0.00002 0.00032 -1.96258 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -1.96292 0.00002 0.00035 -0.00002 0.00033 -1.96259 D9 1.96310 -0.00002 -0.00035 0.00002 -0.00032 1.96278 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 -1.96312 0.00002 0.00036 -0.00002 0.00033 -1.96279 D12 1.96289 -0.00002 -0.00034 0.00003 -0.00032 1.96257 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.451394D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4383 -DE/DX = 0.0001 ! ! R2 R(1,4) 2.4383 -DE/DX = 0.0001 ! ! R3 R(2,3) 2.4383 -DE/DX = 0.0001 ! ! R4 R(2,4) 2.4383 -DE/DX = 0.0001 ! ! R5 R(3,5) 2.0991 -DE/DX = 0.0 ! ! R6 R(3,6) 2.0991 -DE/DX = 0.0 ! ! R7 R(4,7) 2.0991 -DE/DX = 0.0 ! ! R8 R(4,8) 2.0991 -DE/DX = 0.0 ! ! A1 A(3,1,4) 87.9973 -DE/DX = 0.0 ! ! A2 A(3,2,4) 87.9974 -DE/DX = 0.0 ! ! A3 A(1,3,2) 92.0027 -DE/DX = 0.0 ! ! A4 A(1,3,5) 110.2599 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.2588 -DE/DX = 0.0 ! ! A6 A(2,3,5) 110.2592 -DE/DX = 0.0 ! ! A7 A(2,3,6) 110.2588 -DE/DX = 0.0 ! ! A8 A(5,3,6) 120.2006 -DE/DX = 0.0 ! ! A9 A(1,4,2) 92.0027 -DE/DX = 0.0 ! ! A10 A(1,4,7) 110.2597 -DE/DX = 0.0 ! ! A11 A(1,4,8) 110.2583 -DE/DX = 0.0 ! ! A12 A(2,4,7) 110.2594 -DE/DX = 0.0 ! ! A13 A(2,4,8) 110.2593 -DE/DX = 0.0 ! ! A14 A(7,4,8) 120.2006 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0059 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) 112.4664 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) -112.4774 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0059 -DE/DX = 0.0 ! ! D5 D(3,1,4,7) 112.4783 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -112.4663 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0059 -DE/DX = 0.0 ! ! D8 D(4,2,3,5) -112.467 -DE/DX = 0.0 ! ! D9 D(4,2,3,6) 112.4775 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0059 -DE/DX = 0.0 ! ! D11 D(3,2,4,7) -112.4786 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) 112.4653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.671411 0.413719 0.000030 2 35 0 -0.809336 2.894076 -0.000298 3 13 0 1.628614 2.851652 -0.000139 4 13 0 -0.766539 0.456147 0.000121 5 17 0 2.368328 3.591742 1.819537 6 17 0 2.368544 3.591456 -1.819845 7 17 0 -1.506459 -0.284116 -1.819402 8 17 0 -1.506266 -0.283486 1.819979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.508030 0.000000 3 Al 2.438308 2.438319 0.000000 4 Al 2.438320 2.438305 3.387506 0.000000 5 Cl 3.727751 3.727745 2.099079 4.792663 0.000000 6 Cl 3.727727 3.727736 2.099080 4.792827 3.639382 7 Cl 3.727756 3.727737 4.792853 2.099079 6.578611 8 Cl 3.727726 3.727737 4.792639 2.099080 5.479952 6 7 8 6 Cl 0.000000 7 Cl 5.480485 0.000000 8 Cl 6.578576 3.639381 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 35 0 -0.000004 -0.000013 -1.754016 2 35 0 0.000005 -0.000193 1.754014 3 13 0 -1.693754 0.000021 -0.000004 4 13 0 1.693753 0.000022 0.000005 5 17 0 -2.739994 1.819777 0.000106 6 17 0 -2.740224 -1.819605 -0.000096 7 17 0 2.740261 -1.819580 -0.000081 8 17 0 2.739957 1.819801 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326724 0.3029510 0.2989317 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.98131-482.98109-101.55069-101.55069-101.55069 Alpha occ. eigenvalues -- -101.55069 -61.94425 -61.94222 -56.45967 -56.45942 Alpha occ. eigenvalues -- -56.45914 -56.45901 -56.45787 -56.45756 -56.16824 Alpha occ. eigenvalues -- -56.16824 -9.46926 -9.46924 -9.46924 -9.46924 Alpha occ. eigenvalues -- -8.65238 -8.65176 -7.22963 -7.22963 -7.22962 Alpha occ. eigenvalues -- -7.22962 -7.22504 -7.22503 -7.22501 -7.22501 Alpha occ. eigenvalues -- -7.22480 -7.22478 -7.22477 -7.22477 -6.59871 Alpha occ. eigenvalues -- -6.59869 -6.59789 -6.59788 -6.59293 -6.59291 Alpha occ. eigenvalues -- -4.24552 -4.24552 -2.80020 -2.80019 -2.79914 Alpha occ. eigenvalues -- -2.79913 -2.79745 -2.79744 -2.71667 -2.71667 Alpha occ. eigenvalues -- -2.71653 -2.71653 -2.71251 -2.71251 -2.71188 Alpha occ. eigenvalues -- -2.71188 -2.71081 -2.71080 -0.85407 -0.83628 Alpha occ. eigenvalues -- -0.82772 -0.82714 -0.82557 -0.82543 -0.49129 Alpha occ. eigenvalues -- -0.48631 -0.43086 -0.42407 -0.41480 -0.39958 Alpha occ. eigenvalues -- -0.39950 -0.38326 -0.36989 -0.36694 -0.35370 Alpha occ. eigenvalues -- -0.35322 -0.34992 -0.34435 -0.34259 -0.33644 Alpha occ. eigenvalues -- -0.33412 -0.33027 Alpha virt. eigenvalues -- -0.05550 -0.05397 -0.02851 0.01775 0.01979 Alpha virt. eigenvalues -- 0.02744 0.03750 0.04018 0.07820 0.09750 Alpha virt. eigenvalues -- 0.14030 0.14219 0.15203 0.15269 0.18609 Alpha virt. eigenvalues -- 0.20574 0.21979 0.25576 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31432 0.32218 0.32764 0.34106 0.34636 Alpha virt. eigenvalues -- 0.35125 0.39412 0.39499 0.41318 0.41656 Alpha virt. eigenvalues -- 0.42996 0.43522 0.45948 0.47591 0.47908 Alpha virt. eigenvalues -- 0.48051 0.49039 0.50101 0.51721 0.53132 Alpha virt. eigenvalues -- 0.55523 0.55574 0.58552 0.58935 0.59152 Alpha virt. eigenvalues -- 0.59569 0.59941 0.61950 0.62831 0.64304 Alpha virt. eigenvalues -- 0.64767 0.65150 0.66694 0.70304 0.72122 Alpha virt. eigenvalues -- 0.72841 0.85078 0.85438 0.85522 0.85578 Alpha virt. eigenvalues -- 0.85593 0.85647 0.85813 0.85876 0.89278 Alpha virt. eigenvalues -- 0.89309 0.93298 0.93362 0.93804 0.93958 Alpha virt. eigenvalues -- 0.93983 0.97246 0.97332 0.98520 1.00838 Alpha virt. eigenvalues -- 1.05703 1.21728 1.22589 1.28087 1.28187 Alpha virt. eigenvalues -- 1.60234 1.70884 2.03360 2.06488 4.24642 Alpha virt. eigenvalues -- 4.26469 4.27891 4.28396 8.67058 8.79184 Alpha virt. eigenvalues -- 75.54737 77.79118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.800149 -0.043973 0.223139 0.223134 -0.018197 -0.018198 2 Br -0.043973 34.800147 0.223134 0.223140 -0.018198 -0.018198 3 Al 0.223139 0.223134 11.213649 -0.004524 0.411549 0.411549 4 Al 0.223134 0.223140 -0.004524 11.213649 -0.002970 -0.002970 5 Cl -0.018197 -0.018198 0.411549 -0.002970 16.844885 -0.018184 6 Cl -0.018198 -0.018198 0.411549 -0.002970 -0.018184 16.844888 7 Cl -0.018197 -0.018198 -0.002970 0.411549 -0.000002 0.000011 8 Cl -0.018199 -0.018198 -0.002970 0.411548 0.000011 -0.000002 7 8 1 Br -0.018197 -0.018199 2 Br -0.018198 -0.018198 3 Al -0.002970 -0.002970 4 Al 0.411549 0.411548 5 Cl -0.000002 0.000011 6 Cl 0.000011 -0.000002 7 Cl 16.844884 -0.018184 8 Cl -0.018184 16.844890 Mulliken charges: 1 1 Br -0.129657 2 Br -0.129655 3 Al 0.527445 4 Al 0.527445 5 Cl -0.198893 6 Cl -0.198896 7 Cl -0.198894 8 Cl -0.198896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.129657 2 Br -0.129655 3 Al 0.527445 4 Al 0.527445 5 Cl -0.198893 6 Cl -0.198896 7 Cl -0.198894 8 Cl -0.198896 Electronic spatial extent (au): = 3922.7381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.0173 YY= -120.6159 ZZ= -105.0679 XY= -0.0002 XZ= 0.0001 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4503 YY= -4.0488 ZZ= 11.4991 XY= -0.0002 XZ= 0.0001 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0071 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0026 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2979.1347 YYYY= -1150.4286 ZZZZ= -753.8413 XXXY= -0.0009 XXXZ= 0.0009 YYYX= -0.0010 YYYZ= -0.0074 ZZZX= 0.0004 ZZZY= -0.0107 XXYY= -708.7116 XXZZ= -590.2633 YYZZ= -328.0892 XXYZ= -0.0056 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.788698682440D+03 E-N=-2.137164694967D+04 KE= 7.430055405340D+03 1|1| IMPERIAL COLLEGE-SKCH-232A-012|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|H G3117|22-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||2 Bridging Br||0,1|Br,1.6714114107,0.4137194353,0.000 0300835|Br,-0.8093358761,2.8940759407,-0.0002976714|Al,1.6286136871,2. 8516517692,-0.0001390685|Al,-0.7665390853,0.4561470265,0.0001207013|Cl ,2.3683275018,3.5917419294,1.8195371641|Cl,2.368544384,3.5914563186,-1 .8198452154|Cl,-1.506459017,-0.2841157848,-1.8194018534|Cl,-1.50626594 52,-0.283486375,1.8199792999||Version=EM64W-G09RevD.01|State=1-A|HF=-7 469.542691|RMSD=1.486e-009|RMSF=4.287e-005|Dipole=0.0000015,0.0000063, -0.0001182|Quadrupole=1.5062354,1.5039704,-3.0102058,-7.0442174,0.0009 704,-0.0005315|PG=C01 [X(Al2Br2Cl4)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 5 minutes 58.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 19:54:29 2019.