Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-May-2018 ****************************************** %chk=H:\2ndyearlab\ES_bridgingisomer_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.39323 1.28003 -0.00027 Al 0.15006 -0.26316 0. Cl 1.06403 -1.17694 -1.82955 Cl 1.06396 -1.17741 1.82935 Cl -2.30792 2.1947 1.82848 Br 0.15 1.28003 0. Br -1.39319 -0.26316 0. Cl -2.30671 2.19317 -1.83039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.24 estimate D2E/DX2 ! ! R2 R(1,6) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 2.24 estimate D2E/DX2 ! ! R7 R(2,6) 1.5432 estimate D2E/DX2 ! ! R8 R(2,7) 1.5432 estimate D2E/DX2 ! ! A1 A(5,1,6) 114.0918 estimate D2E/DX2 ! ! A2 A(5,1,7) 114.0921 estimate D2E/DX2 ! ! A3 A(5,1,8) 109.5139 estimate D2E/DX2 ! ! A4 A(6,1,7) 89.9985 estimate D2E/DX2 ! ! A5 A(6,1,8) 114.0758 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.067 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.5156 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0763 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.0807 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.0896 estimate D2E/DX2 ! ! A11 A(4,2,7) 114.0787 estimate D2E/DX2 ! ! A12 A(6,2,7) 89.9977 estimate D2E/DX2 ! ! A13 A(1,6,2) 90.0022 estimate D2E/DX2 ! ! A14 A(1,7,2) 90.0016 estimate D2E/DX2 ! ! D1 D(5,1,6,2) 116.5706 estimate D2E/DX2 ! ! D2 D(7,1,6,2) 0.01 estimate D2E/DX2 ! ! D3 D(8,1,6,2) -116.5189 estimate D2E/DX2 ! ! D4 D(5,1,7,2) -116.5703 estimate D2E/DX2 ! ! D5 D(6,1,7,2) -0.01 estimate D2E/DX2 ! ! D6 D(8,1,7,2) 116.5268 estimate D2E/DX2 ! ! D7 D(3,2,6,1) 116.5339 estimate D2E/DX2 ! ! D8 D(4,2,6,1) -116.5547 estimate D2E/DX2 ! ! D9 D(7,2,6,1) -0.01 estimate D2E/DX2 ! ! D10 D(3,2,7,1) -116.53 estimate D2E/DX2 ! ! D11 D(4,2,7,1) 116.5645 estimate D2E/DX2 ! ! D12 D(6,2,7,1) 0.01 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 13 0 -1.393232 1.280029 -0.000270 2 13 0 0.150058 -0.263158 0.000000 3 17 0 1.064029 -1.176937 -1.829554 4 17 0 1.063957 -1.177410 1.829352 5 17 0 -2.307920 2.194703 1.828478 6 35 0 0.149997 1.280032 0.000000 7 35 0 -1.393189 -0.263158 0.000000 8 17 0 -2.306711 2.193165 -1.830390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 3.926969 2.240000 0.000000 4 Cl 3.927379 2.240000 3.658906 0.000000 5 Cl 2.240000 3.927603 6.009924 4.768721 0.000000 6 Br 1.543229 1.543190 3.196782 3.197011 3.197078 7 Br 1.543187 1.543247 3.196901 3.196867 3.197052 8 Cl 2.240000 3.926775 4.766495 6.009650 3.658868 6 7 8 6 Br 0.000000 7 Br 2.182397 0.000000 8 Cl 3.196804 3.196619 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 13 0 -1.091226 -0.000095 0.000044 2 13 0 1.091243 -0.000116 0.000036 3 17 0 2.383449 1.829585 0.000063 4 17 0 2.384150 -1.829321 -0.000202 5 17 0 -2.384571 -1.828990 0.000143 6 35 0 0.000040 -0.000205 1.091234 7 35 0 -0.000038 -0.000276 -1.091164 8 17 0 -2.383046 1.829878 -0.000210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702981 0.4826729 0.3807722 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 2276.6118587230 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. GSVD: received Info= 1 from GESDD. NBasis= 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) = -7467.61291640 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 -- -483.05791-483.05753-101.53957-101.53957-101.53956 Alpha occ. eigenvalues -- -101.53955 -62.03876 -62.03537 -56.55069 -56.54994 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 -7.21709 -7.21708 Alpha occ. eigenvalues -- -7.21707 -7.21260 -7.21260 -7.21258 -7.21258 Alpha occ. eigenvalues -- -7.21257 -7.21257 -7.21255 -7.21255 -6.72772 Alpha occ. eigenvalues -- -6.72738 -6.72664 -6.72662 -6.71113 -6.71108 Alpha occ. eigenvalues -- -4.35193 -4.35086 -2.92662 -2.92300 -2.92100 Alpha occ. eigenvalues -- -2.91603 -2.88115 -2.88015 -2.84743 -2.84538 Alpha occ. eigenvalues -- -2.83569 -2.83508 -2.83398 -2.83252 -2.83197 Alpha occ. eigenvalues -- -2.83191 -2.82741 -2.82637 -1.18300 -0.96841 Alpha occ. eigenvalues -- -0.82291 -0.81511 -0.81160 -0.80846 -0.64720 Alpha occ. eigenvalues -- -0.64543 -0.63795 -0.57704 -0.48765 -0.42418 Alpha occ. eigenvalues -- -0.40209 -0.39129 -0.38883 -0.36350 -0.34812 Alpha occ. eigenvalues -- -0.34194 -0.33742 -0.33345 -0.33141 -0.32360 Alpha occ. eigenvalues -- -0.32054 -0.32003 Alpha virt. eigenvalues -- -0.05809 -0.01614 -0.00495 0.00855 0.01037 Alpha virt. eigenvalues -- 0.01964 0.04650 0.05272 0.07147 0.08343 Alpha virt. eigenvalues -- 0.10063 0.12354 0.13851 0.14250 0.17509 Alpha virt. eigenvalues -- 0.20803 0.23257 0.24449 0.25272 0.26420 Alpha virt. eigenvalues -- 0.27442 0.32001 0.32485 0.33680 0.37948 Alpha virt. eigenvalues -- 0.39053 0.39314 0.41617 0.41950 0.42980 Alpha virt. eigenvalues -- 0.46788 0.51478 0.51873 0.52560 0.54109 Alpha virt. eigenvalues -- 0.54702 0.56835 0.57154 0.58142 0.59327 Alpha virt. eigenvalues -- 0.60335 0.61163 0.62827 0.64613 0.65297 Alpha virt. eigenvalues -- 0.65760 0.65945 0.66901 0.66934 0.70545 Alpha virt. eigenvalues -- 0.70943 0.76911 0.79480 0.86431 0.86888 Alpha virt. eigenvalues -- 0.87045 0.87357 0.87684 0.87732 0.89073 Alpha virt. eigenvalues -- 0.89615 0.92131 0.92350 0.92495 0.96825 Alpha virt. eigenvalues -- 0.97285 0.98211 0.99018 0.99827 1.05896 Alpha virt. eigenvalues -- 1.07464 1.08665 1.15863 1.17880 1.21994 Alpha virt. eigenvalues -- 1.23260 1.32216 1.46439 1.59944 1.60554 Alpha virt. eigenvalues -- 1.87696 1.89416 1.94343 2.20652 4.26658 Alpha virt. eigenvalues -- 4.28327 4.29237 4.30126 8.65119 8.91114 Alpha virt. eigenvalues -- 78.79714 82.30682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.927967 -0.216450 -0.016910 -0.016891 0.398790 0.255151 2 Al -0.216450 11.927942 0.398762 0.398759 -0.016899 0.255152 3 Cl -0.016910 0.398762 16.977246 -0.021395 -0.000065 -0.031492 4 Cl -0.016891 0.398759 -0.021395 16.977252 -0.000224 -0.031484 5 Cl 0.398790 -0.016899 -0.000065 -0.000224 16.977194 -0.031483 6 Br 0.255151 0.255152 -0.031492 -0.031484 -0.031483 34.472578 7 Br 0.255178 0.255185 -0.031482 -0.031499 -0.031485 -0.391383 8 Cl 0.398738 -0.016904 -0.000226 -0.000065 -0.021397 -0.031486 7 8 1 Al 0.255178 0.398738 2 Al 0.255185 -0.016904 3 Cl -0.031482 -0.000226 4 Cl -0.031499 -0.000065 5 Cl -0.031485 -0.021397 6 Br -0.391383 -0.031486 7 Br 34.472530 -0.031505 8 Cl -0.031505 16.977307 Mulliken charges: 1 1 Al 0.014427 2 Al 0.014452 3 Cl -0.274440 4 Cl -0.274453 5 Cl -0.274430 6 Br 0.534445 7 Br 0.534461 8 Cl -0.274462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.014427 2 Al 0.014452 3 Cl -0.274440 4 Cl -0.274453 5 Cl -0.274430 6 Br 0.534445 7 Br 0.534461 8 Cl -0.274462 Electronic spatial extent (au): = 2864.2346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0029 Z= 0.0006 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.9792 YY= -122.3244 ZZ= -99.9737 XY= 0.0014 XZ= 0.0005 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8868 YY= -4.2319 ZZ= 18.1187 XY= 0.0014 XZ= 0.0005 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0247 ZZZ= 0.0029 XYY= 0.0000 XXY= 0.0038 XXZ= 0.0018 XZZ= 0.0001 YZZ= -0.0069 YYZ= 0.0007 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2223.6457 YYYY= -1201.2528 ZZZZ= -345.5656 XXXY= 0.0023 XXXZ= 0.0047 YYYX= 0.0129 YYYZ= 0.0031 ZZZX= 0.0037 ZZZY= 0.0029 XXYY= -599.3958 XXZZ= -405.0327 YYZZ= -257.3839 XXYZ= 0.0018 YYXZ= 0.0017 ZZXY= 0.0007 N-N= 2.276611858723D+03 E-N=-2.234328125909D+04 KE= 7.440125707821D+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 13 -0.986162394 0.986281134 -0.000357432 2 13 0.986095038 -0.986281955 0.000005252 3 17 -0.009843988 0.009840170 0.019631277 4 17 -0.009842753 0.009852573 -0.019628256 5 17 0.009861818 -0.009859772 -0.019625052 6 35 1.149458948 1.149653251 0.000172393 7 35 -1.149402020 -1.149660913 0.000169517 8 17 0.009835351 -0.009824487 0.019632300 ------------------------------------------------------------------- Cartesian Forces: Max 1.149660913 RMS 0.618416081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.058127582 RMS 0.365434562 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 0.16372 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19031 0.19031 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06534 Eigenvalues --- 1.12434 1.32981 1.33015 RFO step: Lambda=-1.57563178D+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)= 0.04486356 RMS(Int)= 0.00046191 Iteration 2 RMS(Cart)= 0.00066325 RMS(Int)= 0.00001766 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02408 0.00000 -0.00558 -0.00558 4.22740 R2 2.91628 1.05796 0.00000 0.14753 0.14753 3.06381 R3 2.91620 1.05813 0.00000 0.14753 0.14753 3.06374 R4 4.23299 -0.02406 0.00000 -0.00558 -0.00558 4.22741 R5 4.23299 -0.02406 0.00000 -0.00558 -0.00558 4.22740 R6 4.23299 -0.02407 0.00000 -0.00558 -0.00558 4.22740 R7 2.91621 1.05812 0.00000 0.14753 0.14753 3.06374 R8 2.91631 1.05791 0.00000 0.14752 0.14752 3.06384 A1 1.99128 -0.02630 0.00000 -0.00577 -0.00578 1.98549 A2 1.99128 -0.02629 0.00000 -0.00577 -0.00578 1.98550 A3 1.91138 0.00310 0.00000 0.00041 0.00035 1.91173 A4 1.57077 0.11319 0.00000 0.02524 0.02524 1.59601 A5 1.99100 -0.02626 0.00000 -0.00576 -0.00577 1.98522 A6 1.99084 -0.02625 0.00000 -0.00576 -0.00577 1.98507 A7 1.91141 0.00310 0.00000 0.00040 0.00035 1.91176 A8 1.99101 -0.02628 0.00000 -0.00577 -0.00578 1.98523 A9 1.99108 -0.02628 0.00000 -0.00577 -0.00578 1.98531 A10 1.99124 -0.02628 0.00000 -0.00577 -0.00578 1.98546 A11 1.99105 -0.02628 0.00000 -0.00577 -0.00578 1.98527 A12 1.57076 0.11321 0.00000 0.02524 0.02524 1.59600 A13 1.57083 -0.11321 0.00000 -0.02524 -0.02524 1.54559 A14 1.57082 -0.11319 0.00000 -0.02524 -0.02524 1.54558 D1 2.03454 0.02130 0.00000 0.00487 0.00485 2.03939 D2 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D3 -2.03364 -0.02133 0.00000 -0.00488 -0.00486 -2.03849 D4 -2.03454 -0.02130 0.00000 -0.00487 -0.00485 -2.03938 D5 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D6 2.03378 0.02131 0.00000 0.00487 0.00485 2.03863 D7 2.03390 0.02132 0.00000 0.00487 0.00485 2.03875 D8 -2.03426 -0.02132 0.00000 -0.00487 -0.00485 -2.03912 D9 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D10 -2.03383 -0.02132 0.00000 -0.00488 -0.00485 -2.03869 D11 2.03443 0.02130 0.00000 0.00487 0.00485 2.03928 D12 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 1.058128 0.000450 NO RMS Force 0.365435 0.000300 NO Maximum Displacement 0.092981 0.001800 NO RMS Displacement 0.044638 0.001200 NO Predicted change in Energy=-5.801032D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.421973 1.308769 -0.000279 2 13 0 0.178798 -0.291899 0.000005 3 17 0 1.091337 -1.204246 -1.827362 4 17 0 1.091266 -1.204714 1.827173 5 17 0 -2.335226 2.222007 1.826286 6 35 0 0.199194 1.329234 0.000003 7 35 0 -1.442386 -0.312361 0.000003 8 17 0 -2.334019 2.220476 -1.828212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.263760 0.000000 3 Cl 3.996274 2.237046 0.000000 4 Cl 3.996692 2.237046 3.654535 0.000000 5 Cl 2.237045 3.996916 6.068746 4.845953 0.000000 6 Br 1.621296 1.621261 3.248647 3.248882 3.248943 7 Br 1.621259 1.621313 3.248765 3.248728 3.248921 8 Cl 2.237047 3.996080 4.843737 6.068472 3.654498 6 7 8 6 Br 0.000000 7 Br 2.321555 0.000000 8 Cl 3.248669 3.248484 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 13 0 -1.131871 -0.000095 0.000044 2 13 0 1.131888 -0.000110 0.000035 3 17 0 2.422061 1.827410 0.000058 4 17 0 2.422774 -1.827126 -0.000193 5 17 0 -2.423178 -1.826812 0.000146 6 35 0 0.000039 -0.000202 1.160812 7 35 0 -0.000036 -0.000284 -1.160743 8 17 0 -2.421676 1.827686 -0.000212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7435367 0.4583471 0.3724324 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 2211.4991987940 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000002 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) = -7468.16316448 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 13 -0.731725823 0.731799065 -0.000272076 2 13 0.731674533 -0.731804267 0.000003997 3 17 -0.009719472 0.009716059 0.019145267 4 17 -0.009718702 0.009727979 -0.019142597 5 17 0.009736895 -0.009734888 -0.019138919 6 35 0.848109484 0.848244857 0.000130209 7 35 -0.848068214 -0.848247673 0.000127318 8 17 0.009711299 -0.009701133 0.019146802 ------------------------------------------------------------------- Cartesian Forces: Max 0.848247673 RMS 0.457420869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.781100119 RMS 0.269485359 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)= 0.05835195 RMS(Int)= 0.03232787 Iteration 2 RMS(Cart)= 0.03094761 RMS(Int)= 0.00011009 Iteration 3 RMS(Cart)= 0.00005157 RMS(Int)= 0.00010515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22740 -0.02358 -0.01117 0.00000 -0.01117 4.21623 R2 3.06381 0.78099 0.29505 0.00000 0.29505 3.35886 R3 3.06374 0.78110 0.29507 0.00000 0.29507 3.35880 R4 4.22741 -0.02356 -0.01116 0.00000 -0.01116 4.21625 R5 4.22740 -0.02357 -0.01117 0.00000 -0.01117 4.21624 R6 4.22740 -0.02357 -0.01117 0.00000 -0.01117 4.21624 R7 3.06374 0.78109 0.29507 0.00000 0.29507 3.35881 R8 3.06384 0.78095 0.29505 0.00000 0.29505 3.35888 A1 1.98549 -0.01778 -0.01157 0.00000 -0.01163 1.97386 A2 1.98550 -0.01778 -0.01156 0.00000 -0.01163 1.97387 A3 1.91173 0.00231 0.00071 0.00000 0.00039 1.91212 A4 1.59601 0.07553 0.05048 0.00000 0.05050 1.64651 A5 1.98522 -0.01775 -0.01155 0.00000 -0.01162 1.97361 A6 1.98507 -0.01774 -0.01155 0.00000 -0.01161 1.97346 A7 1.91176 0.00231 0.00071 0.00000 0.00039 1.91215 A8 1.98523 -0.01776 -0.01156 0.00000 -0.01162 1.97361 A9 1.98531 -0.01776 -0.01156 0.00000 -0.01162 1.97368 A10 1.98546 -0.01777 -0.01156 0.00000 -0.01163 1.97383 A11 1.98527 -0.01776 -0.01156 0.00000 -0.01162 1.97365 A12 1.59600 0.07554 0.05048 0.00000 0.05050 1.64650 A13 1.54559 -0.07554 -0.05048 0.00000 -0.05050 1.49509 A14 1.54558 -0.07553 -0.05048 0.00000 -0.05050 1.49508 D1 2.03939 0.01383 0.00970 0.00000 0.00956 2.04895 D2 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D3 -2.03849 -0.01386 -0.00971 0.00000 -0.00958 -2.04807 D4 -2.03938 -0.01383 -0.00970 0.00000 -0.00956 -2.04894 D5 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D6 2.03863 0.01384 0.00970 0.00000 0.00957 2.04819 D7 2.03875 0.01385 0.00970 0.00000 0.00957 2.04832 D8 -2.03912 -0.01385 -0.00970 0.00000 -0.00957 -2.04869 D9 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D10 -2.03869 -0.01385 -0.00971 0.00000 -0.00957 -2.04826 D11 2.03928 0.01383 0.00969 0.00000 0.00956 2.04884 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.781100 0.000450 NO RMS Force 0.269485 0.000300 NO Maximum Displacement 0.190713 0.001800 NO RMS Displacement 0.087961 0.001200 NO Predicted change in Energy=-6.049125D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.476056 1.362848 -0.000295 2 13 0 0.232877 -0.345980 0.000014 3 17 0 1.142755 -1.255667 -1.822777 4 17 0 1.142685 -1.256123 1.822611 5 17 0 -2.386640 2.273416 1.821699 6 35 0 0.300101 1.430152 0.000010 7 35 0 -1.543294 -0.413282 0.000009 8 17 0 -2.385437 2.271902 -1.823653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.416722 0.000000 3 Cl 4.127497 2.231138 0.000000 4 Cl 4.127929 2.231137 3.645388 0.000000 5 Cl 2.231134 4.128152 6.180069 4.991370 0.000000 6 Br 1.777431 1.777404 3.353542 3.353788 3.353836 7 Br 1.777402 1.777445 3.353658 3.353616 3.353824 8 Cl 2.231141 4.127304 4.989177 6.179793 3.645353 6 7 8 6 Br 0.000000 7 Br 2.606981 0.000000 8 Cl 3.353566 3.353381 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 13 0 -1.208353 -0.000095 0.000043 2 13 0 1.208369 -0.000100 0.000032 3 17 0 2.494766 1.822853 0.000042 4 17 0 2.495497 -1.822535 -0.000172 5 17 0 -2.495872 -1.822251 0.000157 6 35 0 0.000034 -0.000192 1.303524 7 35 0 -0.000030 -0.000303 -1.303458 8 17 0 -2.494411 1.823101 -0.000222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6895890 0.4149951 0.3573330 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 2096.2875157857 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000001 -0.000004 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) = -7468.86443848 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 13 -0.404561664 0.404582288 -0.000161379 2 13 0.404531174 -0.404591281 0.000001005 3 17 -0.010077435 0.010074454 0.018600975 4 17 -0.010076987 0.010085665 -0.018598477 5 17 0.010093689 -0.010091805 -0.018593544 6 35 0.454653499 0.454716836 0.000075107 7 35 -0.454632459 -0.454715218 0.000072450 8 17 0.010070184 -0.010060939 0.018603862 ------------------------------------------------------------------- Cartesian Forces: Max 0.454716836 RMS 0.248648579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.420602446 RMS 0.144841823 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)= 0.06004526 RMS(Int)= 0.10081231 Iteration 2 RMS(Cart)= 0.06458522 RMS(Int)= 0.03219388 Iteration 3 RMS(Cart)= 0.03079272 RMS(Int)= 0.00031138 Iteration 4 RMS(Cart)= 0.00000444 RMS(Int)= 0.00031137 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21623 -0.02342 -0.01878 0.00000 -0.01878 4.19745 R2 3.35886 0.42055 0.49620 0.00000 0.49620 3.85506 R3 3.35880 0.42060 0.49623 0.00000 0.49623 3.85503 R4 4.21625 -0.02341 -0.01877 0.00000 -0.01877 4.19748 R5 4.21624 -0.02341 -0.01878 0.00000 -0.01878 4.19746 R6 4.21624 -0.02342 -0.01878 0.00000 -0.01878 4.19746 R7 3.35881 0.42060 0.49622 0.00000 0.49622 3.85503 R8 3.35888 0.42054 0.49619 0.00000 0.49619 3.85507 A1 1.97386 -0.00708 -0.01956 0.00000 -0.01977 1.95409 A2 1.97387 -0.00708 -0.01956 0.00000 -0.01976 1.95411 A3 1.91212 0.00248 0.00066 0.00000 -0.00027 1.91186 A4 1.64651 0.02748 0.08493 0.00000 0.08497 1.73148 A5 1.97361 -0.00706 -0.01954 0.00000 -0.01974 1.95386 A6 1.97346 -0.00705 -0.01953 0.00000 -0.01974 1.95372 A7 1.91215 0.00248 0.00066 0.00000 -0.00027 1.91188 A8 1.97361 -0.00706 -0.01955 0.00000 -0.01975 1.95386 A9 1.97368 -0.00707 -0.01955 0.00000 -0.01975 1.95393 A10 1.97383 -0.00708 -0.01955 0.00000 -0.01976 1.95408 A11 1.97365 -0.00707 -0.01955 0.00000 -0.01975 1.95389 A12 1.64650 0.02749 0.08493 0.00000 0.08497 1.73147 A13 1.49509 -0.02749 -0.08493 0.00000 -0.08497 1.41012 A14 1.49508 -0.02748 -0.08493 0.00000 -0.08497 1.41012 D1 2.04895 0.00412 0.01608 0.00000 0.01569 2.06464 D2 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D3 -2.04807 -0.00414 -0.01610 0.00000 -0.01571 -2.06378 D4 -2.04894 -0.00411 -0.01608 0.00000 -0.01569 -2.06463 D5 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D6 2.04819 0.00413 0.01609 0.00000 0.01570 2.06389 D7 2.04832 0.00413 0.01609 0.00000 0.01570 2.06402 D8 -2.04869 -0.00413 -0.01609 0.00000 -0.01570 -2.06439 D9 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D10 -2.04826 -0.00413 -0.01610 0.00000 -0.01571 -2.06396 D11 2.04884 0.00412 0.01608 0.00000 0.01569 2.06453 D12 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.420602 0.000450 NO RMS Force 0.144842 0.000300 NO Maximum Displacement 0.334247 0.001800 NO RMS Displacement 0.144252 0.001200 NO Predicted change in Energy=-2.297193D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.556472 1.443259 -0.000320 2 13 0 0.313287 -0.426395 0.000028 3 17 0 1.219289 -1.332206 -1.814470 4 17 0 1.219220 -1.332643 1.814340 5 17 0 -2.463165 2.349936 1.813390 6 35 0 0.476952 1.607022 0.000019 7 35 0 -1.720147 -0.590158 0.000016 8 17 0 -2.461973 2.348450 -1.815386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.644164 0.000000 3 Cl 4.324257 2.221201 0.000000 4 Cl 4.324707 2.221200 3.628810 0.000000 5 Cl 2.221193 4.324926 6.346654 5.207817 0.000000 6 Br 2.040008 2.039993 3.533058 3.533320 3.533345 7 Br 2.039994 2.040018 3.533169 3.533120 3.533349 8 Cl 2.221209 4.324068 5.205663 6.346380 3.628776 6 7 8 6 Br 0.000000 7 Br 3.107224 0.000000 8 Cl 3.533085 3.532904 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 13 0 -1.322076 -0.000094 0.000041 2 13 0 1.322089 -0.000085 0.000028 3 17 0 2.602989 1.814586 -0.000026 4 17 0 2.603740 -1.814224 -0.000089 5 17 0 -2.604077 -1.813978 0.000219 6 35 0 0.000025 -0.000129 1.553643 7 35 0 -0.000019 -0.000379 -1.553581 8 17 0 -2.602674 1.814798 -0.000284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6006072 0.3550743 0.3362899 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 1937.4819443417 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 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) = -7469.37300280 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 13 -0.152313974 0.152305866 -0.000074118 2 13 0.152298835 -0.152314958 -0.000002562 3 17 -0.011487491 0.011484766 0.018422023 4 17 -0.011486782 0.011495004 -0.018418963 5 17 0.011501332 -0.011499740 -0.018411652 6 35 0.137468468 0.137483760 0.000029939 7 35 -0.137462056 -0.137481294 0.000027843 8 17 0.011481669 -0.011473405 0.018427490 ------------------------------------------------------------------- Cartesian Forces: Max 0.152314958 RMS 0.084360542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133304830 RMS 0.046692180 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)= 0.06262946 RMS(Int)= 0.10085708 Iteration 2 RMS(Cart)= 0.06296797 RMS(Int)= 0.03224224 Iteration 3 RMS(Cart)= 0.03013655 RMS(Int)= 0.00038339 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00038338 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19745 -0.02442 -0.01878 0.00000 -0.01878 4.17866 R2 3.85506 0.13330 0.49618 0.00000 0.49618 4.35123 R3 3.85503 0.13330 0.49620 0.00000 0.49620 4.35123 R4 4.19748 -0.02441 -0.01877 0.00000 -0.01877 4.17871 R5 4.19746 -0.02442 -0.01878 0.00000 -0.01878 4.17869 R6 4.19746 -0.02442 -0.01878 0.00000 -0.01878 4.17868 R7 3.85503 0.13330 0.49620 0.00000 0.49620 4.35123 R8 3.85507 0.13329 0.49617 0.00000 0.49617 4.35124 A1 1.95409 0.00111 -0.01977 0.00000 -0.02004 1.93405 A2 1.95411 0.00112 -0.01976 0.00000 -0.02004 1.93407 A3 1.91186 0.00504 -0.00027 0.00000 -0.00141 1.91045 A4 1.73148 -0.01081 0.08496 0.00000 0.08499 1.81647 A5 1.95386 0.00112 -0.01974 0.00000 -0.02001 1.93385 A6 1.95372 0.00113 -0.01974 0.00000 -0.02001 1.93371 A7 1.91188 0.00504 -0.00027 0.00000 -0.00141 1.91047 A8 1.95386 0.00113 -0.01975 0.00000 -0.02002 1.93383 A9 1.95393 0.00112 -0.01975 0.00000 -0.02002 1.93391 A10 1.95408 0.00111 -0.01976 0.00000 -0.02003 1.93405 A11 1.95389 0.00112 -0.01975 0.00000 -0.02002 1.93387 A12 1.73147 -0.01081 0.08497 0.00000 0.08499 1.81647 A13 1.41012 0.01081 -0.08497 0.00000 -0.08499 1.32513 A14 1.41012 0.01081 -0.08497 0.00000 -0.08499 1.32513 D1 2.06464 -0.00416 0.01569 0.00000 0.01522 2.07986 D2 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00016 D3 -2.06378 0.00414 -0.01571 0.00000 -0.01524 -2.07902 D4 -2.06463 0.00416 -0.01569 0.00000 -0.01521 -2.07985 D5 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00016 D6 2.06389 -0.00415 0.01570 0.00000 0.01522 2.07911 D7 2.06402 -0.00415 0.01570 0.00000 0.01523 2.07925 D8 -2.06439 0.00415 -0.01570 0.00000 -0.01523 -2.07962 D9 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00016 D10 -2.06396 0.00415 -0.01570 0.00000 -0.01523 -2.07919 D11 2.06453 -0.00415 0.01569 0.00000 0.01521 2.07974 D12 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.133305 0.000450 NO RMS Force 0.046692 0.000300 NO Maximum Displacement 0.349825 0.001800 NO RMS Displacement 0.140325 0.001200 NO Predicted change in Energy=-3.068018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.623171 1.509954 -0.000342 2 13 0 0.379980 -0.493093 0.000040 3 17 0 1.282835 -1.395758 -1.805436 4 17 0 1.282767 -1.396176 1.805338 5 17 0 -2.526702 2.413469 1.804356 6 35 0 0.662045 1.792136 0.000026 7 35 0 -1.905242 -0.775277 0.000022 8 17 0 -2.525522 2.412013 -1.806387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.832810 0.000000 3 Cl 4.488474 2.211266 0.000000 4 Cl 4.488936 2.211263 3.610774 0.000000 5 Cl 2.211253 4.489148 6.484857 5.387527 0.000000 6 Br 2.302573 2.302571 3.715877 3.716151 3.716150 7 Br 2.302573 2.302578 3.715981 3.715924 3.716172 8 Cl 2.211277 4.488291 5.385416 6.484591 3.610743 6 7 8 6 Br 0.000000 7 Br 3.630781 0.000000 8 Cl 3.715906 3.715733 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 13 0 -1.416400 0.000035 0.000093 2 13 0 1.416410 0.000027 0.000074 3 17 0 2.692850 0.000970 -1.805583 4 17 0 2.693609 -0.001062 1.805190 5 17 0 -2.693918 -0.000783 1.804972 6 35 0 0.000012 1.815419 0.001110 7 35 0 -0.000004 -1.815362 -0.000593 8 17 0 -2.692566 0.000710 -1.805770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5177626 0.3201116 0.3075909 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 1810.6581268535 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707301 0.706913 -0.000001 -0.000004 Ang= 89.97 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -7469.50606962 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 13 -0.061051966 0.061040909 -0.000042091 2 13 0.061042466 -0.061048260 -0.000004347 3 17 -0.012981421 0.012978837 0.018349000 4 17 -0.012980226 0.012987968 -0.018345328 5 17 0.012992900 -0.012991609 -0.018335847 6 35 0.015529210 0.015530835 0.000011583 7 35 -0.015527637 -0.015529313 0.000010202 8 17 0.012976674 -0.012969368 0.018356828 ------------------------------------------------------------------- Cartesian Forces: Max 0.061051966 RMS 0.027813209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025581989 RMS 0.015185313 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 0.26139 Eigenvalues --- 1.12364 1.26473 1.32998 RFO step: Lambda=-2.77294815D-02 EMin= 1.15742810D-01 Quartic linear search produced a step of 0.43275. Iteration 1 RMS(Cart)= 0.06206944 RMS(Int)= 0.00997448 Iteration 2 RMS(Cart)= 0.01140036 RMS(Int)= 0.00035203 Iteration 3 RMS(Cart)= 0.00001397 RMS(Int)= 0.00035197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17866 -0.02558 -0.00813 -0.13697 -0.14509 4.03357 R2 4.35123 0.02392 0.21472 0.01543 0.23015 4.58139 R3 4.35123 0.02392 0.21473 0.01543 0.23016 4.58140 R4 4.17871 -0.02558 -0.00812 -0.13696 -0.14508 4.03363 R5 4.17869 -0.02558 -0.00813 -0.13696 -0.14509 4.03360 R6 4.17868 -0.02558 -0.00813 -0.13696 -0.14509 4.03359 R7 4.35123 0.02392 0.21473 0.01543 0.23016 4.58139 R8 4.35124 0.02392 0.21472 0.01544 0.23015 4.58139 A1 1.93405 0.00351 -0.00867 0.00870 -0.00060 1.93345 A2 1.93407 0.00351 -0.00867 0.00871 -0.00060 1.93348 A3 1.91045 0.00831 -0.00061 0.05008 0.04897 1.95942 A4 1.81647 -0.02360 0.03678 -0.09106 -0.05461 1.76185 A5 1.93385 0.00351 -0.00866 0.00872 -0.00057 1.93328 A6 1.93371 0.00352 -0.00866 0.00876 -0.00053 1.93319 A7 1.91047 0.00831 -0.00061 0.05007 0.04897 1.95944 A8 1.93383 0.00352 -0.00866 0.00874 -0.00055 1.93328 A9 1.93391 0.00352 -0.00866 0.00873 -0.00056 1.93335 A10 1.93405 0.00350 -0.00867 0.00868 -0.00061 1.93344 A11 1.93387 0.00352 -0.00867 0.00873 -0.00056 1.93331 A12 1.81647 -0.02360 0.03678 -0.09106 -0.05461 1.76185 A13 1.32513 0.02360 -0.03678 0.09106 0.05461 1.37974 A14 1.32513 0.02360 -0.03678 0.09106 0.05461 1.37974 D1 2.07986 -0.00767 0.00658 -0.03773 -0.03102 2.04884 D2 0.00016 0.00001 0.00000 0.00002 0.00002 0.00018 D3 -2.07902 0.00766 -0.00659 0.03766 0.03094 -2.04808 D4 -2.07985 0.00767 -0.00658 0.03773 0.03102 -2.04882 D5 -0.00016 -0.00001 0.00000 -0.00002 -0.00002 -0.00018 D6 2.07911 -0.00766 0.00659 -0.03768 -0.03096 2.04815 D7 2.07925 -0.00766 0.00659 -0.03769 -0.03098 2.04827 D8 -2.07962 0.00766 -0.00659 0.03769 0.03098 -2.04864 D9 -0.00016 -0.00001 0.00000 -0.00002 -0.00002 -0.00018 D10 -2.07919 0.00766 -0.00659 0.03769 0.03097 -2.04822 D11 2.07974 -0.00767 0.00658 -0.03772 -0.03101 2.04873 D12 0.00016 0.00001 0.00000 0.00002 0.00002 0.00018 Item Value Threshold Converged? Maximum Force 0.025582 0.000450 NO RMS Force 0.015185 0.000300 NO Maximum Displacement 0.169130 0.001800 NO RMS Displacement 0.071371 0.001200 NO Predicted change in Energy=-1.183627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.712671 1.599428 -0.000413 2 13 0 0.469454 -0.582587 0.000032 3 17 0 1.310565 -1.423517 -1.772372 4 17 0 1.310476 -1.423811 1.772334 5 17 0 -2.554360 2.441107 1.771340 6 35 0 0.700634 1.830733 0.000028 7 35 0 -1.943855 -0.813895 0.000014 8 17 0 -2.553253 2.439808 -1.773346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.085913 0.000000 3 Cl 4.627957 2.134490 0.000000 4 Cl 4.628392 2.134485 3.544705 0.000000 5 Cl 2.134473 4.628576 6.513898 5.465761 0.000000 6 Br 2.424365 2.424368 3.755471 3.755666 3.755675 7 Br 2.424371 2.424369 3.755561 3.755500 3.755709 8 Cl 2.134504 4.627796 5.463916 6.513662 3.544687 6 7 8 6 Br 0.000000 7 Br 3.739971 0.000000 8 Cl 3.755477 3.755364 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 13 0 -1.542953 0.000020 -0.000180 2 13 0 1.542960 0.000016 0.000265 3 17 0 2.732343 0.000112 -1.772139 4 17 0 2.732487 -0.000158 1.772567 5 17 0 -2.733274 0.000044 1.771573 6 35 0 0.000003 1.870001 0.000261 7 35 0 0.000003 -1.869970 0.000247 8 17 0 -2.731573 -0.000091 -1.773113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5098095 0.3134764 0.2930197 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 1779.7248059865 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000234 0.000071 -0.000001 Ang= 0.03 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) = -7469.53342601 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 13 -0.021240365 0.021234991 -0.000024013 2 13 0.021235703 -0.021238392 -0.000002757 3 17 -0.006010827 0.006009499 0.004973794 4 17 -0.006009492 0.006013314 -0.004971534 5 17 0.006014464 -0.006013979 -0.004965410 6 35 -0.006801919 -0.006802212 0.000005834 7 35 0.006802567 0.006803210 0.000004797 8 17 0.006009869 -0.006006430 0.004979289 ------------------------------------------------------------------- Cartesian Forces: Max 0.021240365 RMS 0.009952296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015809656 RMS 0.007199132 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 0.18982 0.20010 0.20238 Eigenvalues --- 0.20309 0.20309 0.20310 0.20310 0.24709 Eigenvalues --- 1.15957 1.26418 1.32998 RFO step: Lambda=-6.20304707D-03 EMin= 1.00494404D-01 Quartic linear search produced a step of 0.40241. Iteration 1 RMS(Cart)= 0.04698956 RMS(Int)= 0.00176785 Iteration 2 RMS(Cart)= 0.00190481 RMS(Int)= 0.00073238 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00073238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03357 -0.00886 -0.05839 -0.01594 -0.07433 3.95924 R2 4.58139 0.00044 0.09262 -0.03433 0.05829 4.63967 R3 4.58140 0.00044 0.09262 -0.03433 0.05829 4.63969 R4 4.03363 -0.00887 -0.05838 -0.01597 -0.07435 3.95928 R5 4.03360 -0.00887 -0.05838 -0.01596 -0.07434 3.95926 R6 4.03359 -0.00887 -0.05839 -0.01595 -0.07433 3.95926 R7 4.58139 0.00044 0.09262 -0.03433 0.05829 4.63968 R8 4.58139 0.00044 0.09261 -0.03433 0.05829 4.63968 A1 1.93345 0.00138 -0.00024 0.00071 -0.00081 1.93265 A2 1.93348 0.00138 -0.00024 0.00071 -0.00081 1.93267 A3 1.95942 0.00796 0.01971 0.04334 0.06244 2.02186 A4 1.76185 -0.01581 -0.02198 -0.05646 -0.07916 1.68269 A5 1.93328 0.00138 -0.00023 0.00074 -0.00076 1.93252 A6 1.93319 0.00139 -0.00021 0.00076 -0.00072 1.93247 A7 1.95944 0.00796 0.01970 0.04333 0.06243 2.02187 A8 1.93328 0.00139 -0.00022 0.00075 -0.00075 1.93254 A9 1.93335 0.00139 -0.00022 0.00074 -0.00076 1.93259 A10 1.93344 0.00138 -0.00025 0.00071 -0.00081 1.93262 A11 1.93331 0.00139 -0.00023 0.00074 -0.00076 1.93254 A12 1.76185 -0.01581 -0.02198 -0.05646 -0.07916 1.68269 A13 1.37974 0.01581 0.02198 0.05646 0.07916 1.45890 A14 1.37974 0.01581 0.02198 0.05646 0.07916 1.45890 D1 2.04884 -0.00618 -0.01248 -0.02865 -0.04059 2.00825 D2 0.00018 0.00000 0.00001 0.00002 0.00003 0.00020 D3 -2.04808 0.00617 0.01245 0.02860 0.04050 -2.00758 D4 -2.04882 0.00618 0.01248 0.02865 0.04059 -2.00823 D5 -0.00018 0.00000 -0.00001 -0.00002 -0.00003 -0.00020 D6 2.04815 -0.00617 -0.01246 -0.02861 -0.04052 2.00763 D7 2.04827 -0.00617 -0.01246 -0.02863 -0.04054 2.00773 D8 -2.04864 0.00617 0.01247 0.02862 0.04053 -2.00811 D9 -0.00018 0.00000 -0.00001 -0.00002 -0.00003 -0.00020 D10 -2.04822 0.00617 0.01246 0.02862 0.04054 -2.00768 D11 2.04873 -0.00618 -0.01248 -0.02863 -0.04056 2.00817 D12 0.00018 0.00000 0.00001 0.00002 0.00003 0.00020 Item Value Threshold Converged? Maximum Force 0.015810 0.000450 NO RMS Force 0.007199 0.000300 NO Maximum Displacement 0.124755 0.001800 NO RMS Displacement 0.047722 0.001200 NO Predicted change in Energy=-5.010863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.778688 1.665425 -0.000485 2 13 0 0.535452 -0.648599 0.000023 3 17 0 1.322293 -1.435277 -1.775273 4 17 0 1.322182 -1.435451 1.775289 5 17 0 -2.566029 2.452751 1.774290 6 35 0 0.672676 1.802776 0.000030 7 35 0 -1.915916 -0.785954 0.000006 8 17 0 -2.564980 2.451594 -1.776262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.272606 0.000000 3 Cl 4.730783 2.095151 0.000000 4 Cl 4.731194 2.095149 3.550562 0.000000 5 Cl 2.095140 4.731340 6.544861 5.498754 0.000000 6 Br 2.455209 2.455213 3.749492 3.749602 3.749623 7 Br 2.455216 2.455213 3.749565 3.749501 3.749659 8 Cl 2.095161 4.730651 5.497150 6.544666 3.550552 6 7 8 6 Br 0.000000 7 Br 3.660919 0.000000 8 Cl 3.749479 3.749416 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 13 0 -1.636301 0.000009 -0.000253 2 13 0 1.636305 0.000006 0.000255 3 17 0 2.748951 0.000093 -1.775042 4 17 0 2.748996 -0.000108 1.775520 5 17 0 -2.749758 0.000029 1.774522 6 35 0 0.000001 1.830465 0.000262 7 35 0 0.000003 -1.830454 0.000237 8 17 0 -2.748199 -0.000048 -1.776030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5211823 0.3077191 0.2920674 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 1779.1152136128 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -7469.54021868 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 13 -0.002746733 0.002744678 -0.000010801 2 13 0.002744713 -0.002746023 -0.000000811 3 17 -0.000850004 0.000849364 -0.003193401 4 17 -0.000849052 0.000850659 0.003194449 5 17 0.000849860 -0.000849981 0.003196829 6 35 -0.007187788 -0.007188226 0.000002760 7 35 0.007188266 0.007188959 0.000002118 8 17 0.000850737 -0.000849431 -0.003191144 ------------------------------------------------------------------- Cartesian Forces: Max 0.007188959 RMS 0.003436466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007877189 RMS 0.003662274 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 8.5758D-01 Trust test= 1.36D+00 RLast= 2.86D-01 DXMaxT set to 8.58D-01 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08439 0.11574 0.15502 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 --- 1.18715 1.25534 1.32998 RFO step: Lambda=-2.37232497D-03 EMin= 8.43937487D-02 Quartic linear search produced a step of 0.36617. Iteration 1 RMS(Cart)= 0.03999045 RMS(Int)= 0.00107083 Iteration 2 RMS(Cart)= 0.00083192 RMS(Int)= 0.00059760 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00059760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95924 0.00207 -0.02722 0.02659 -0.00063 3.95861 R2 4.63967 -0.00330 0.02134 -0.02808 -0.00674 4.63293 R3 4.63969 -0.00330 0.02134 -0.02809 -0.00674 4.63294 R4 3.95928 0.00207 -0.02722 0.02658 -0.00065 3.95863 R5 3.95926 0.00207 -0.02722 0.02658 -0.00064 3.95862 R6 3.95926 0.00207 -0.02722 0.02659 -0.00063 3.95862 R7 4.63968 -0.00330 0.02134 -0.02809 -0.00674 4.63294 R8 4.63968 -0.00330 0.02134 -0.02808 -0.00674 4.63294 A1 1.93265 0.00015 -0.00030 -0.00075 -0.00207 1.93058 A2 1.93267 0.00015 -0.00030 -0.00075 -0.00207 1.93060 A3 2.02186 0.00500 0.02286 0.02582 0.04820 2.07006 A4 1.68269 -0.00788 -0.02899 -0.03337 -0.06294 1.61975 A5 1.93252 0.00016 -0.00028 -0.00072 -0.00202 1.93050 A6 1.93247 0.00016 -0.00026 -0.00070 -0.00199 1.93048 A7 2.02187 0.00500 0.02286 0.02581 0.04820 2.07007 A8 1.93254 0.00016 -0.00027 -0.00072 -0.00201 1.93052 A9 1.93259 0.00016 -0.00028 -0.00073 -0.00203 1.93056 A10 1.93262 0.00015 -0.00030 -0.00074 -0.00207 1.93056 A11 1.93254 0.00016 -0.00028 -0.00072 -0.00203 1.93051 A12 1.68269 -0.00788 -0.02899 -0.03337 -0.06294 1.61975 A13 1.45890 0.00788 0.02899 0.03337 0.06294 1.52184 A14 1.45890 0.00788 0.02899 0.03337 0.06294 1.52184 D1 2.00825 -0.00349 -0.01486 -0.01674 -0.03111 1.97715 D2 0.00020 0.00000 0.00001 0.00001 0.00002 0.00022 D3 -2.00758 0.00348 0.01483 0.01670 0.03103 -1.97655 D4 -2.00823 0.00349 0.01486 0.01674 0.03110 -1.97713 D5 -0.00020 0.00000 -0.00001 -0.00001 -0.00002 -0.00022 D6 2.00763 -0.00348 -0.01484 -0.01671 -0.03105 1.97658 D7 2.00773 -0.00348 -0.01485 -0.01673 -0.03108 1.97665 D8 -2.00811 0.00348 0.01484 0.01671 0.03106 -1.97705 D9 -0.00020 0.00000 -0.00001 -0.00001 -0.00002 -0.00022 D10 -2.00768 0.00348 0.01484 0.01672 0.03107 -1.97661 D11 2.00817 -0.00348 -0.01485 -0.01673 -0.03108 1.97709 D12 0.00020 0.00000 0.00001 0.00001 0.00002 0.00022 Item Value Threshold Converged? Maximum Force 0.007877 0.000450 NO RMS Force 0.003662 0.000300 NO Maximum Displacement 0.073469 0.001800 NO RMS Displacement 0.039877 0.001200 NO Predicted change in Energy=-1.715468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.817108 1.703832 -0.000539 2 13 0 0.573859 -0.687015 0.000020 3 17 0 1.330118 -1.443129 -1.801258 4 17 0 1.329993 -1.443212 1.801317 5 17 0 -2.573813 2.460512 1.800310 6 35 0 0.633799 1.763898 0.000031 7 35 0 -1.877051 -0.747084 -0.000002 8 17 0 -2.572807 2.459464 -1.802261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.381253 0.000000 3 Cl 4.801144 2.094813 0.000000 4 Cl 4.801543 2.094814 3.602576 0.000000 5 Cl 2.094809 4.801646 6.591691 5.520757 0.000000 6 Br 2.451642 2.451646 3.743599 3.743645 3.743667 7 Br 2.451649 2.451646 3.743653 3.743591 3.743698 8 Cl 2.094818 4.801047 5.519335 6.591548 3.602571 6 7 8 6 Br 0.000000 7 Br 3.550971 0.000000 8 Cl 3.743579 3.743550 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 13 0 -1.690625 0.000005 -0.000029 2 13 0 1.690627 0.000001 -0.000027 3 17 0 2.759740 0.093149 -1.799072 4 17 0 2.760303 -0.093128 1.798685 5 17 0 -2.760454 -0.093036 1.798591 6 35 0 0.000000 1.773100 0.091994 7 35 0 0.000001 -1.773127 -0.091503 8 17 0 -2.759595 0.093064 -1.799170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311946 0.3019684 0.2942823 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 1782.1411010963 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 -0.025842 -0.000082 -0.000002 Ang= -2.96 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -7469.54239025 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 13 0.001088501 -0.001089264 -0.000004422 2 13 -0.001089235 0.001088787 0.000000475 3 17 -0.000104047 0.000102802 -0.001813746 4 17 -0.000102749 0.000104071 0.001813907 5 17 0.000103871 -0.000103699 0.001814931 6 35 -0.003010613 -0.003010876 0.000006624 7 35 0.003011055 0.003011391 -0.000004905 8 17 0.000103216 -0.000103212 -0.001812864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011391 RMS 0.001503516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174065 RMS 0.001284655 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= 1.4423D+00 5.0585D-01 Trust test= 1.27D+00 RLast= 1.69D-01 DXMaxT set to 8.58D-01 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08217 0.11574 0.12518 0.16542 0.17088 Eigenvalues --- 0.17088 0.17088 0.19180 0.19180 0.19180 Eigenvalues --- 0.19180 0.20139 0.20593 0.20912 0.24830 Eigenvalues --- 1.20360 1.24584 1.32998 RFO step: Lambda=-1.50208002D-04 EMin= 8.21705123D-02 Quartic linear search produced a step of 0.36917. Iteration 1 RMS(Cart)= 0.01492260 RMS(Int)= 0.00021380 Iteration 2 RMS(Cart)= 0.00012977 RMS(Int)= 0.00018832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95861 0.00149 -0.00023 0.00738 0.00715 3.96577 R2 4.63293 -0.00217 -0.00249 -0.01379 -0.01628 4.61665 R3 4.63294 -0.00217 -0.00249 -0.01379 -0.01628 4.61666 R4 3.95863 0.00148 -0.00024 0.00739 0.00715 3.96578 R5 3.95862 0.00148 -0.00024 0.00738 0.00715 3.96577 R6 3.95862 0.00149 -0.00023 0.00738 0.00715 3.96577 R7 4.63294 -0.00217 -0.00249 -0.01379 -0.01628 4.61666 R8 4.63294 -0.00217 -0.00249 -0.01379 -0.01628 4.61666 A1 1.93058 -0.00031 -0.00076 -0.00109 -0.00217 1.92841 A2 1.93060 -0.00031 -0.00076 -0.00105 -0.00214 1.92846 A3 2.07006 0.00197 0.01780 0.00129 0.01896 2.08902 A4 1.61975 -0.00161 -0.02323 0.00331 -0.02011 1.59965 A5 1.93050 -0.00030 -0.00074 -0.00104 -0.00210 1.92840 A6 1.93048 -0.00031 -0.00073 -0.00107 -0.00213 1.92835 A7 2.07007 0.00197 0.01779 0.00129 0.01896 2.08903 A8 1.93052 -0.00030 -0.00074 -0.00104 -0.00210 1.92842 A9 1.93056 -0.00031 -0.00075 -0.00109 -0.00215 1.92841 A10 1.93056 -0.00031 -0.00076 -0.00108 -0.00216 1.92839 A11 1.93051 -0.00030 -0.00075 -0.00104 -0.00211 1.92841 A12 1.61975 -0.00161 -0.02323 0.00331 -0.02011 1.59965 A13 1.52184 0.00161 0.02323 -0.00331 0.02011 1.54195 A14 1.52184 0.00161 0.02323 -0.00331 0.02011 1.54195 D1 1.97715 -0.00109 -0.01148 0.00004 -0.01127 1.96588 D2 0.00022 0.00000 0.00001 0.00000 0.00001 0.00023 D3 -1.97655 0.00109 0.01146 -0.00003 0.01126 -1.96529 D4 -1.97713 0.00110 0.01148 -0.00001 0.01130 -1.96583 D5 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D6 1.97658 -0.00109 -0.01146 0.00006 -0.01123 1.96534 D7 1.97665 -0.00110 -0.01147 0.00002 -0.01129 1.96536 D8 -1.97705 0.00109 0.01146 -0.00006 0.01123 -1.96582 D9 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D10 -1.97661 0.00109 0.01147 -0.00006 0.01124 -1.96537 D11 1.97709 -0.00109 -0.01147 0.00002 -0.01128 1.96580 D12 0.00022 0.00000 0.00001 0.00000 0.00001 0.00023 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.031089 0.001800 NO RMS Displacement 0.014913 0.001200 NO Predicted change in Energy=-2.469734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.825426 1.712147 -0.000564 2 13 0 0.582174 -0.695331 0.000021 3 17 0 1.327660 -1.440716 -1.814574 4 17 0 1.327560 -1.440729 1.814654 5 17 0 -2.571339 2.458045 1.813642 6 35 0 0.617347 1.747447 0.000065 7 35 0 -1.860602 -0.730634 -0.000042 8 17 0 -2.570383 2.457038 -1.815584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404774 0.000000 3 Cl 4.813847 2.098596 0.000000 4 Cl 4.814246 2.098598 3.629228 0.000000 5 Cl 2.098593 4.814317 6.600491 5.513788 0.000000 6 Br 2.443028 2.443031 3.736555 3.736523 3.736540 7 Br 2.443034 2.443031 3.736544 3.736541 3.736612 8 Cl 2.098600 4.813779 5.512461 6.600392 3.629226 6 7 8 6 Br 0.000000 7 Br 3.504443 0.000000 8 Cl 3.736539 3.736473 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 13 0 -1.702386 0.000041 0.000002 2 13 0 1.702387 0.000039 -0.000001 3 17 0 2.756282 1.814814 0.001096 4 17 0 2.756842 -1.814413 -0.001092 5 17 0 -2.756946 -1.814345 -0.001035 6 35 0 0.000000 -0.001314 1.752219 7 35 0 0.000000 0.000829 -1.752223 8 17 0 -2.756179 1.814881 0.001037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5346865 0.3008497 0.2966089 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 1785.7670131463 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.724941 -0.688810 -0.000002 -0.000002 Ang= -87.07 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) = -7469.54265859 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 13 0.000593139 -0.000593685 -0.000002972 2 13 -0.000593603 0.000593391 0.000000817 3 17 -0.000176021 0.000176138 -0.000260965 4 17 -0.000176090 0.000175841 0.000260862 5 17 0.000175947 -0.000176980 0.000261745 6 35 -0.000391555 -0.000391700 -0.000000507 7 35 0.000392006 0.000392138 0.000001156 8 17 0.000176176 -0.000175143 -0.000260135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593685 RMS 0.000325526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669660 RMS 0.000391711 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= -2.68D-04 DEPred=-2.47D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 1.4423D+00 2.0461D-01 Trust test= 1.09D+00 RLast= 6.82D-02 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08447 0.10529 0.11574 0.16709 0.17088 Eigenvalues --- 0.17088 0.17088 0.19015 0.19015 0.19015 Eigenvalues --- 0.19015 0.20302 0.20686 0.20692 0.25467 Eigenvalues --- 1.20798 1.24210 1.32998 RFO step: Lambda=-2.48317134D-05 EMin= 8.44694520D-02 Quartic linear search produced a step of 0.10025. Iteration 1 RMS(Cart)= 0.00459447 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96577 0.00010 0.00072 0.00062 0.00134 3.96710 R2 4.61665 -0.00066 -0.00163 -0.00423 -0.00586 4.61079 R3 4.61666 -0.00066 -0.00163 -0.00423 -0.00586 4.61080 R4 3.96578 0.00010 0.00072 0.00062 0.00133 3.96711 R5 3.96577 0.00010 0.00072 0.00062 0.00133 3.96710 R6 3.96577 0.00010 0.00072 0.00062 0.00133 3.96711 R7 4.61666 -0.00066 -0.00163 -0.00423 -0.00586 4.61080 R8 4.61666 -0.00066 -0.00163 -0.00423 -0.00586 4.61080 A1 1.92841 -0.00033 -0.00022 -0.00114 -0.00136 1.92705 A2 1.92846 -0.00033 -0.00021 -0.00115 -0.00137 1.92709 A3 2.08902 0.00067 0.00190 0.00137 0.00327 2.09229 A4 1.59965 0.00059 -0.00202 0.00362 0.00160 1.60125 A5 1.92840 -0.00033 -0.00021 -0.00114 -0.00136 1.92705 A6 1.92835 -0.00033 -0.00021 -0.00112 -0.00135 1.92700 A7 2.08903 0.00067 0.00190 0.00137 0.00327 2.09229 A8 1.92842 -0.00033 -0.00021 -0.00114 -0.00136 1.92706 A9 1.92841 -0.00033 -0.00022 -0.00113 -0.00136 1.92705 A10 1.92839 -0.00033 -0.00022 -0.00113 -0.00136 1.92703 A11 1.92841 -0.00033 -0.00021 -0.00114 -0.00136 1.92705 A12 1.59965 0.00059 -0.00202 0.00362 0.00160 1.60124 A13 1.54195 -0.00059 0.00202 -0.00362 -0.00160 1.54035 A14 1.54195 -0.00059 0.00202 -0.00362 -0.00160 1.54035 D1 1.96588 -0.00017 -0.00113 0.00005 -0.00107 1.96481 D2 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D3 -1.96529 0.00017 0.00113 -0.00008 0.00105 -1.96425 D4 -1.96583 0.00017 0.00113 -0.00006 0.00106 -1.96477 D5 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D6 1.96534 -0.00017 -0.00113 0.00007 -0.00106 1.96429 D7 1.96536 -0.00017 -0.00113 0.00007 -0.00106 1.96430 D8 -1.96582 0.00017 0.00113 -0.00006 0.00106 -1.96476 D9 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D10 -1.96537 0.00017 0.00113 -0.00006 0.00106 -1.96431 D11 1.96580 -0.00017 -0.00113 0.00007 -0.00106 1.96475 D12 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.008279 0.001800 NO RMS Displacement 0.004595 0.001200 NO Predicted change in Energy=-1.466317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.822908 1.709629 -0.000572 2 13 0 0.579656 -0.692812 0.000023 3 17 0 1.323293 -1.436357 -1.816901 4 17 0 1.323196 -1.436359 1.816988 5 17 0 -2.566972 2.453664 1.815974 6 35 0 0.616736 1.746836 0.000058 7 35 0 -1.859991 -0.730022 -0.000040 8 17 0 -2.566020 2.452688 -1.817913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.397652 0.000000 3 Cl 4.805711 2.099302 0.000000 4 Cl 4.806114 2.099303 3.633889 0.000000 5 Cl 2.099300 4.806169 6.592739 5.501426 0.000000 6 Br 2.439927 2.439930 3.732731 3.732700 3.732714 7 Br 2.439933 2.439930 3.732719 3.732717 3.732772 8 Cl 2.099305 4.805658 5.500130 6.592662 3.633887 6 7 8 6 Br 0.000000 7 Br 3.502713 0.000000 8 Cl 3.732718 3.732665 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 13 0 -1.698825 0.000044 0.000002 2 13 0 1.698826 0.000042 -0.000001 3 17 0 2.750105 1.817149 0.000847 4 17 0 2.750672 -1.816739 -0.000843 5 17 0 -2.750754 -1.816686 -0.000800 6 35 0 0.000000 -0.001070 1.751355 7 35 0 0.000000 0.000588 -1.751358 8 17 0 -2.750025 1.817201 0.000801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5342877 0.3016083 0.2976373 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 1787.2654110869 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000000 -0.000002 Ang= 0.01 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) = -7469.54267979 A.U. after 7 cycles NFock= 7 Conv=0.24D-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 13 0.000098022 -0.000098599 -0.000002305 2 13 -0.000098492 0.000098275 0.000000848 3 17 -0.000164014 0.000164156 -0.000027524 4 17 -0.000164100 0.000163876 0.000027386 5 17 0.000164006 -0.000164836 0.000028093 6 35 0.000028909 0.000028770 -0.000000521 7 35 -0.000028465 -0.000028362 0.000000873 8 17 0.000164135 -0.000163280 -0.000026852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164836 RMS 0.000104142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475612 RMS 0.000236854 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= -2.12D-05 DEPred=-1.47D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.4423D+00 4.2404D-02 Trust test= 1.45D+00 RLast= 1.41D-02 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07871 0.08374 0.11574 0.16708 0.17088 Eigenvalues --- 0.17088 0.17088 0.19023 0.19023 0.19023 Eigenvalues --- 0.19023 0.19115 0.20301 0.20687 0.21947 Eigenvalues --- 1.20750 1.24215 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.47426444D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80217 -0.80217 Iteration 1 RMS(Cart)= 0.00559083 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96710 -0.00009 0.00107 -0.00104 0.00004 3.96714 R2 4.61079 -0.00020 -0.00470 0.00078 -0.00392 4.60687 R3 4.61080 -0.00020 -0.00470 0.00078 -0.00392 4.60688 R4 3.96711 -0.00009 0.00107 -0.00104 0.00003 3.96714 R5 3.96710 -0.00009 0.00107 -0.00104 0.00003 3.96714 R6 3.96711 -0.00009 0.00107 -0.00104 0.00003 3.96714 R7 4.61080 -0.00020 -0.00470 0.00078 -0.00392 4.60688 R8 4.61080 -0.00020 -0.00470 0.00078 -0.00392 4.60688 A1 1.92705 -0.00023 -0.00109 -0.00076 -0.00185 1.92520 A2 1.92709 -0.00023 -0.00110 -0.00077 -0.00187 1.92522 A3 2.09229 0.00042 0.00262 0.00118 0.00380 2.09609 A4 1.60125 0.00048 0.00128 0.00200 0.00328 1.60453 A5 1.92705 -0.00023 -0.00109 -0.00076 -0.00185 1.92520 A6 1.92700 -0.00022 -0.00108 -0.00075 -0.00183 1.92517 A7 2.09229 0.00042 0.00262 0.00117 0.00380 2.09609 A8 1.92706 -0.00023 -0.00109 -0.00076 -0.00185 1.92521 A9 1.92705 -0.00023 -0.00109 -0.00076 -0.00185 1.92520 A10 1.92703 -0.00022 -0.00109 -0.00076 -0.00185 1.92519 A11 1.92705 -0.00023 -0.00109 -0.00076 -0.00185 1.92520 A12 1.60124 0.00048 0.00128 0.00200 0.00328 1.60453 A13 1.54035 -0.00048 -0.00128 -0.00200 -0.00328 1.53707 A14 1.54035 -0.00048 -0.00128 -0.00200 -0.00328 1.53706 D1 1.96481 -0.00009 -0.00086 -0.00015 -0.00101 1.96380 D2 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D3 -1.96425 0.00009 0.00084 0.00013 0.00097 -1.96328 D4 -1.96477 0.00009 0.00085 0.00014 0.00099 -1.96378 D5 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D6 1.96429 -0.00009 -0.00085 -0.00013 -0.00098 1.96331 D7 1.96430 -0.00009 -0.00085 -0.00014 -0.00099 1.96331 D8 -1.96476 0.00009 0.00085 0.00014 0.00099 -1.96377 D9 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D10 -1.96431 0.00009 0.00085 0.00014 0.00099 -1.96332 D11 1.96475 -0.00009 -0.00085 -0.00014 -0.00099 1.96376 D12 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.010413 0.001800 NO RMS Displacement 0.005592 0.001200 NO Predicted change in Energy=-8.246526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.819854 1.706575 -0.000583 2 13 0 0.576602 -0.689758 0.000026 3 17 0 1.317804 -1.430877 -1.818903 4 17 0 1.317709 -1.430865 1.819000 5 17 0 -2.561481 2.448154 1.817985 6 35 0 0.617651 1.747751 0.000046 7 35 0 -1.860905 -0.730937 -0.000036 8 17 0 -2.560536 2.447224 -1.819918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.389013 0.000000 3 Cl 4.795288 2.099319 0.000000 4 Cl 4.795698 2.099321 3.637904 0.000000 5 Cl 2.099319 4.795730 6.581997 5.485882 0.000000 6 Br 2.437852 2.437855 3.728602 3.728576 3.728585 7 Br 2.437857 2.437855 3.728591 3.728590 3.728622 8 Cl 2.099321 4.795257 5.484632 6.581952 3.637903 6 7 8 6 Br 0.000000 7 Br 3.505301 0.000000 8 Cl 3.728593 3.728560 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 13 0 -1.694506 0.000047 0.000002 2 13 0 1.694507 0.000046 0.000000 3 17 0 2.742340 1.819163 0.000555 4 17 0 2.742917 -1.818741 -0.000552 5 17 0 -2.742965 -1.818709 -0.000529 6 35 0 -0.000001 -0.000783 1.752650 7 35 0 0.000001 0.000308 -1.752652 8 17 0 -2.742292 1.819194 0.000529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5333084 0.3026437 0.2986994 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 1788.6284029721 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000000 -0.000002 Ang= 0.01 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) = -7469.54268939 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 13 -0.000181784 0.000181215 -0.000001179 2 13 0.000181339 -0.000181556 0.000000808 3 17 -0.000068858 0.000069011 0.000014062 4 17 -0.000068961 0.000068792 -0.000014197 5 17 0.000068880 -0.000069394 -0.000013797 6 35 0.000200408 0.000200255 -0.000000539 7 35 -0.000199995 -0.000199899 0.000000396 8 17 0.000068971 -0.000068424 0.000014446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200408 RMS 0.000117393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157358 RMS 0.000090442 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= -9.60D-06 DEPred=-8.25D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.4423D+00 3.8951D-02 Trust test= 1.16D+00 RLast= 1.30D-02 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07367 0.09470 0.11574 0.15512 0.16698 Eigenvalues --- 0.17088 0.17088 0.17088 0.19042 0.19042 Eigenvalues --- 0.19042 0.19042 0.20292 0.20683 0.21163 Eigenvalues --- 1.20677 1.24255 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.41556904D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68960 -1.21212 0.52252 Iteration 1 RMS(Cart)= 0.00186045 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96714 -0.00006 -0.00067 0.00021 -0.00047 3.96667 R2 4.60687 0.00012 0.00036 0.00055 0.00091 4.60778 R3 4.60688 0.00012 0.00036 0.00055 0.00091 4.60779 R4 3.96714 -0.00006 -0.00067 0.00021 -0.00047 3.96667 R5 3.96714 -0.00006 -0.00067 0.00021 -0.00047 3.96667 R6 3.96714 -0.00006 -0.00067 0.00021 -0.00047 3.96667 R7 4.60688 0.00012 0.00036 0.00055 0.00091 4.60778 R8 4.60688 0.00012 0.00036 0.00055 0.00091 4.60778 A1 1.92520 -0.00008 -0.00057 -0.00026 -0.00083 1.92437 A2 1.92522 -0.00008 -0.00057 -0.00027 -0.00084 1.92439 A3 2.09609 0.00015 0.00091 0.00093 0.00184 2.09793 A4 1.60453 0.00016 0.00143 -0.00020 0.00122 1.60575 A5 1.92520 -0.00008 -0.00057 -0.00026 -0.00083 1.92438 A6 1.92517 -0.00008 -0.00056 -0.00026 -0.00081 1.92436 A7 2.09609 0.00015 0.00091 0.00093 0.00184 2.09793 A8 1.92521 -0.00008 -0.00057 -0.00026 -0.00083 1.92438 A9 1.92520 -0.00008 -0.00057 -0.00026 -0.00083 1.92438 A10 1.92519 -0.00008 -0.00056 -0.00026 -0.00082 1.92437 A11 1.92520 -0.00008 -0.00057 -0.00026 -0.00083 1.92437 A12 1.60453 0.00016 0.00143 -0.00020 0.00122 1.60575 A13 1.53707 -0.00016 -0.00143 0.00020 -0.00122 1.53584 A14 1.53706 -0.00016 -0.00143 0.00020 -0.00122 1.53584 D1 1.96380 -0.00004 -0.00013 -0.00042 -0.00056 1.96324 D2 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D3 -1.96328 0.00003 0.00012 0.00041 0.00053 -1.96275 D4 -1.96378 0.00003 0.00013 0.00042 0.00055 -1.96323 D5 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D6 1.96331 -0.00003 -0.00013 -0.00041 -0.00054 1.96276 D7 1.96331 -0.00003 -0.00013 -0.00042 -0.00054 1.96277 D8 -1.96377 0.00003 0.00013 0.00042 0.00054 -1.96322 D9 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D10 -1.96332 0.00003 0.00013 0.00042 0.00055 -1.96277 D11 1.96376 -0.00003 -0.00013 -0.00042 -0.00054 1.96322 D12 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.003421 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-8.897517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.819330 1.706051 -0.000590 2 13 0 0.576079 -0.689234 0.000028 3 17 0 1.316008 -1.429085 -1.819650 4 17 0 1.315913 -1.429066 1.819755 5 17 0 -2.559682 2.446343 1.818737 6 35 0 0.618628 1.748729 0.000037 7 35 0 -1.861882 -0.731914 -0.000033 8 17 0 -2.558743 2.445442 -1.820667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387533 0.000000 3 Cl 4.792537 2.099072 0.000000 4 Cl 4.792950 2.099074 3.639405 0.000000 5 Cl 2.099073 4.792969 6.578586 5.480788 0.000000 6 Br 2.438332 2.438334 3.727747 3.727728 3.727733 7 Br 2.438336 2.438334 3.727740 3.727739 3.727757 8 Cl 2.099074 4.792518 5.479567 6.578559 3.639405 6 7 8 6 Br 0.000000 7 Br 3.508065 0.000000 8 Cl 3.727741 3.727722 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 13 0 -1.693766 0.000048 0.000001 2 13 0 1.693767 0.000047 0.000000 3 17 0 2.739798 1.819916 0.000364 4 17 0 2.740380 -1.819489 -0.000361 5 17 0 -2.740408 -1.819470 -0.000349 6 35 0 -0.000001 -0.000593 1.754031 7 35 0 0.000001 0.000124 -1.754033 8 17 0 -2.739770 1.819935 0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326638 0.3029523 0.2989323 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 1788.6941091599 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: "H:\2ndyearlab\ES_bridgingisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000000 -0.000002 Ang= 0.01 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) = -7469.54269098 A.U. after 7 cycles NFock= 7 Conv=0.19D-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 13 -0.000067320 0.000066813 -0.000000463 2 13 0.000066934 -0.000067121 0.000000675 3 17 -0.000009124 0.000009249 -0.000024354 4 17 -0.000009229 0.000009102 0.000024268 5 17 0.000009150 -0.000009468 0.000024480 6 35 0.000068422 0.000068256 -0.000000535 7 35 -0.000068050 -0.000067944 0.000000075 8 17 0.000009217 -0.000008887 -0.000024146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068422 RMS 0.000040625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058831 RMS 0.000026780 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= -1.59D-06 DEPred=-8.90D-07 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-03 DXNew= 1.4423D+00 1.4928D-02 Trust test= 1.78D+00 RLast= 4.98D-03 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06084 0.09469 0.11242 0.11575 0.16696 Eigenvalues --- 0.17088 0.17088 0.17088 0.19049 0.19049 Eigenvalues --- 0.19049 0.19049 0.20290 0.20682 0.21844 Eigenvalues --- 1.20663 1.24277 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.40949517D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83675 -1.26223 0.71019 -0.28472 Iteration 1 RMS(Cart)= 0.00050798 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96667 0.00001 -0.00002 0.00005 0.00003 3.96670 R2 4.60778 0.00006 0.00076 0.00001 0.00077 4.60855 R3 4.60779 0.00006 0.00076 0.00001 0.00077 4.60856 R4 3.96667 0.00001 -0.00003 0.00005 0.00002 3.96670 R5 3.96667 0.00001 -0.00002 0.00005 0.00003 3.96670 R6 3.96667 0.00001 -0.00003 0.00005 0.00002 3.96670 R7 4.60778 0.00006 0.00076 0.00001 0.00077 4.60855 R8 4.60778 0.00006 0.00076 0.00001 0.00077 4.60855 A1 1.92437 -0.00002 -0.00029 0.00000 -0.00029 1.92408 A2 1.92439 -0.00002 -0.00030 0.00000 -0.00029 1.92409 A3 2.09793 0.00004 0.00086 -0.00003 0.00082 2.09875 A4 1.60575 0.00002 0.00008 0.00004 0.00013 1.60588 A5 1.92438 -0.00002 -0.00029 0.00000 -0.00029 1.92409 A6 1.92436 -0.00002 -0.00029 0.00000 -0.00028 1.92408 A7 2.09793 0.00004 0.00086 -0.00003 0.00082 2.09875 A8 1.92438 -0.00002 -0.00029 0.00000 -0.00029 1.92409 A9 1.92438 -0.00002 -0.00029 0.00000 -0.00029 1.92409 A10 1.92437 -0.00002 -0.00029 0.00000 -0.00029 1.92408 A11 1.92437 -0.00002 -0.00029 0.00000 -0.00029 1.92409 A12 1.60575 0.00002 0.00008 0.00004 0.00013 1.60588 A13 1.53584 -0.00002 -0.00008 -0.00004 -0.00013 1.53572 A14 1.53584 -0.00002 -0.00008 -0.00004 -0.00013 1.53571 D1 1.96324 -0.00002 -0.00034 0.00002 -0.00032 1.96292 D2 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D3 -1.96275 0.00001 0.00033 -0.00002 0.00031 -1.96244 D4 -1.96323 0.00002 0.00034 -0.00002 0.00032 -1.96291 D5 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D6 1.96276 -0.00002 -0.00033 0.00002 -0.00031 1.96245 D7 1.96277 -0.00002 -0.00034 0.00002 -0.00031 1.96245 D8 -1.96322 0.00002 0.00034 -0.00002 0.00032 -1.96291 D9 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D10 -1.96277 0.00002 0.00034 -0.00002 0.00032 -1.96246 D11 1.96322 -0.00002 -0.00034 0.00002 -0.00031 1.96290 D12 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-1.390005D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.0991 -DE/DX = 0.0 ! ! R2 R(1,6) 2.4383 -DE/DX = 0.0001 ! ! R3 R(1,7) 2.4383 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0991 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0991 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4383 -DE/DX = 0.0001 ! ! R8 R(2,7) 2.4383 -DE/DX = 0.0001 ! ! A1 A(5,1,6) 110.2584 -DE/DX = 0.0 ! ! A2 A(5,1,7) 110.2593 -DE/DX = 0.0 ! ! A3 A(5,1,8) 120.2025 -DE/DX = 0.0 ! ! A4 A(6,1,7) 92.0028 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.2587 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.2577 -DE/DX = 0.0 ! ! A7 A(3,2,4) 120.2025 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.259 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.2586 -DE/DX = 0.0 ! ! A10 A(4,2,6) 110.2581 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.2585 -DE/DX = 0.0 ! ! A12 A(6,2,7) 92.0028 -DE/DX = 0.0 ! ! A13 A(1,6,2) 87.9972 -DE/DX = 0.0 ! ! A14 A(1,7,2) 87.9971 -DE/DX = 0.0 ! ! D1 D(5,1,6,2) 112.4854 -DE/DX = 0.0 ! ! D2 D(7,1,6,2) 0.0133 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) -112.4572 -DE/DX = 0.0 ! ! D4 D(5,1,7,2) -112.4846 -DE/DX = 0.0 ! ! D5 D(6,1,7,2) -0.0133 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) 112.4581 -DE/DX = 0.0 ! ! D7 D(3,2,6,1) 112.4582 -DE/DX = 0.0 ! ! D8 D(4,2,6,1) -112.4845 -DE/DX = 0.0 ! ! D9 D(7,2,6,1) -0.0133 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) -112.4585 -DE/DX = 0.0 ! ! D11 D(4,2,7,1) 112.4841 -DE/DX = 0.0 ! ! D12 D(6,2,7,1) 0.0133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.819330 1.706051 -0.000590 2 13 0 0.576079 -0.689234 0.000028 3 17 0 1.316008 -1.429085 -1.819650 4 17 0 1.315913 -1.429066 1.819755 5 17 0 -2.559682 2.446343 1.818737 6 35 0 0.618628 1.748729 0.000037 7 35 0 -1.861882 -0.731914 -0.000033 8 17 0 -2.558743 2.445442 -1.820667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387533 0.000000 3 Cl 4.792537 2.099072 0.000000 4 Cl 4.792950 2.099074 3.639405 0.000000 5 Cl 2.099073 4.792969 6.578586 5.480788 0.000000 6 Br 2.438332 2.438334 3.727747 3.727728 3.727733 7 Br 2.438336 2.438334 3.727740 3.727739 3.727757 8 Cl 2.099074 4.792518 5.479567 6.578559 3.639405 6 7 8 6 Br 0.000000 7 Br 3.508065 0.000000 8 Cl 3.727741 3.727722 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 13 0 -1.693766 0.000048 0.000001 2 13 0 1.693767 0.000047 0.000000 3 17 0 2.739798 1.819916 0.000364 4 17 0 2.740380 -1.819489 -0.000361 5 17 0 -2.740408 -1.819470 -0.000349 6 35 0 -0.000001 -0.000593 1.754031 7 35 0 0.000001 0.000124 -1.754033 8 17 0 -2.739770 1.819935 0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326638 0.3029523 0.2989323 ********************************************************************** 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 -- -482.98130-482.98109-101.55069-101.55069-101.55069 Alpha occ. eigenvalues -- -101.55069 -61.94425 -61.94221 -56.45966 -56.45942 Alpha occ. eigenvalues -- -56.45914 -56.45900 -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 -7.22504 -7.22501 -7.22501 Alpha occ. eigenvalues -- -7.22480 -7.22479 -7.22478 -7.22477 -6.59870 Alpha occ. eigenvalues -- -6.59869 -6.59789 -6.59788 -6.59293 -6.59291 Alpha occ. eigenvalues -- -4.24552 -4.24552 -2.80019 -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 -2.71250 -2.71188 Alpha occ. eigenvalues -- -2.71188 -2.71080 -2.71080 -0.85406 -0.83628 Alpha occ. eigenvalues -- -0.82772 -0.82713 -0.82557 -0.82544 -0.49129 Alpha occ. eigenvalues -- -0.48631 -0.43085 -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 -0.34436 -0.34259 -0.33645 Alpha occ. eigenvalues -- -0.33412 -0.33027 Alpha virt. eigenvalues -- -0.05550 -0.05397 -0.02851 0.01775 0.01978 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 -- 0.20575 0.21979 0.25576 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31432 0.32218 0.32764 0.34106 0.34636 Alpha virt. eigenvalues -- 0.35126 0.39412 0.39499 0.41318 0.41656 Alpha virt. eigenvalues -- 0.42996 0.43522 0.45948 0.47590 0.47908 Alpha virt. eigenvalues -- 0.48051 0.49038 0.50102 0.51721 0.53132 Alpha virt. eigenvalues -- 0.55523 0.55575 0.58552 0.58934 0.59153 Alpha virt. eigenvalues -- 0.59569 0.59940 0.61950 0.62831 0.64304 Alpha virt. eigenvalues -- 0.64766 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 0.89277 Alpha virt. eigenvalues -- 0.89309 0.93299 0.93362 0.93804 0.93957 Alpha virt. eigenvalues -- 0.93983 0.97246 0.97333 0.98519 1.00838 Alpha virt. eigenvalues -- 1.05703 1.21729 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 -- 75.54726 77.79113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213645 -0.004523 -0.002970 -0.002970 0.411550 0.223134 2 Al -0.004523 11.213645 0.411548 0.411550 -0.002970 0.223133 3 Cl -0.002970 0.411548 16.844880 -0.018182 -0.000002 -0.018198 4 Cl -0.002970 0.411550 -0.018182 16.844881 0.000011 -0.018198 5 Cl 0.411550 -0.002970 -0.000002 0.000011 16.844877 -0.018198 6 Br 0.223134 0.223133 -0.018198 -0.018198 -0.018198 34.800168 7 Br 0.223133 0.223133 -0.018198 -0.018198 -0.018197 -0.043971 8 Cl 0.411548 -0.002970 0.000011 -0.000002 -0.018182 -0.018198 7 8 1 Al 0.223133 0.411548 2 Al 0.223133 -0.002970 3 Cl -0.018198 0.000011 4 Cl -0.018198 -0.000002 5 Cl -0.018197 -0.018182 6 Br -0.043971 -0.018198 7 Br 34.800171 -0.018199 8 Cl -0.018199 16.844884 Mulliken charges: 1 1 Al 0.527453 2 Al 0.527453 3 Cl -0.198889 4 Cl -0.198891 5 Cl -0.198889 6 Br -0.129672 7 Br -0.129673 8 Cl -0.198891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527453 2 Al 0.527453 3 Cl -0.198889 4 Cl -0.198891 5 Cl -0.198889 6 Br -0.129672 7 Br -0.129673 8 Cl -0.198891 Electronic spatial extent (au): = 3922.7401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.0160 YY= -120.6157 ZZ= -105.0683 XY= 0.0001 XZ= 0.0000 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4493 YY= -4.0490 ZZ= 11.4984 XY= 0.0001 XZ= 0.0000 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0161 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0014 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0059 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2979.0938 YYYY= -1150.4379 ZZZZ= -753.8567 XXXY= 0.0007 XXXZ= -0.0001 YYYX= 0.0008 YYYZ= -0.0296 ZZZX= -0.0001 ZZZY= -0.0426 XXYY= -708.7071 XXZZ= -590.2602 YYZZ= -328.0937 XXYZ= -0.0224 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.788694109160D+03 E-N=-2.137163800677D+04 KE= 7.430055386181D+03 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|ES4215 |24-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|Al,-1.8193303553,1.7060512688,-0. 0005899514|Al,0.5760785919,-0.6892344451,0.0000284357|Cl,1.3160084243, -1.4290854602,-1.8196500135|Cl,1.3159132067,-1.4290656591,1.8197550947 |Cl,-2.55968248,2.4463434926,1.8187373913|Br,0.6186279581,1.7487286065 ,0.0000365796|Br,-1.8618822886,-0.7319137098,-0.0000334434|Cl,-2.55874 25972,2.4454419963,-1.8206672229||Version=EM64W-G09RevD.01|State=1-A|H F=-7469.542691|RMSD=1.907e-009|RMSF=4.062e-005|Dipole=0.0000033,0.0000 018,0.0002735|Quadrupole=1.5048013,1.5055603,-3.0103616,7.0435729,-0.0 002763,0.0005011|PG=C01 [X(Al2Br2Cl4)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 12 minutes 26.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 15:45:12 2018.