Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4576. 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_transisomer_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 1.06396 -1.17741 1.82935 Cl -2.30671 2.19317 -1.83039 Cl -1.39319 -0.26316 0. Cl 0.15 1.28003 0. Br 1.12523 -1.23813 -1.95207 Br -2.36917 2.25595 1.95094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.24 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,6) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 1.5432 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.067 estimate D2E/DX2 ! ! A2 A(4,1,6) 114.0758 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.5139 estimate D2E/DX2 ! ! A4 A(5,1,6) 89.9985 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0921 estimate D2E/DX2 ! ! A6 A(6,1,8) 114.0918 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.0787 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0896 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.5156 estimate D2E/DX2 ! ! A10 A(5,2,6) 89.9977 estimate D2E/DX2 ! ! A11 A(5,2,7) 114.0807 estimate D2E/DX2 ! ! A12 A(6,2,7) 114.0763 estimate D2E/DX2 ! ! A13 A(1,5,2) 90.0016 estimate D2E/DX2 ! ! A14 A(1,6,2) 90.0022 estimate D2E/DX2 ! ! D1 D(4,1,5,2) 116.5268 estimate D2E/DX2 ! ! D2 D(6,1,5,2) -0.01 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -116.5703 estimate D2E/DX2 ! ! D4 D(4,1,6,2) -116.5189 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.01 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 116.5706 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 116.5645 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.01 estimate D2E/DX2 ! ! D9 D(7,2,5,1) -116.53 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -116.5547 estimate D2E/DX2 ! ! D11 D(5,2,6,1) -0.01 estimate D2E/DX2 ! ! D12 D(7,2,6,1) 116.5339 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 1.063957 -1.177410 1.829352 4 17 0 -2.306711 2.193165 -1.830390 5 17 0 -1.393189 -0.263158 0.000000 6 17 0 0.149997 1.280032 0.000000 7 35 0 1.125232 -1.238127 -1.952068 8 35 0 -2.369171 2.255953 1.950939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 3.927379 2.240000 0.000000 4 Cl 2.240000 3.926775 6.009650 0.000000 5 Cl 1.543187 1.543247 3.196867 3.196619 0.000000 6 Cl 1.543229 1.543190 3.197011 3.196804 2.182397 7 Br 4.061193 2.390000 3.782404 4.854565 3.332203 8 Br 2.390000 4.061847 4.856865 3.782366 3.332360 6 7 8 6 Cl 0.000000 7 Br 3.332083 0.000000 8 Br 3.332385 6.297056 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 0.970496 -0.498604 0.000021 2 13 0 -0.970545 0.499158 0.000026 3 17 0 -1.284191 2.717091 -0.000223 4 17 0 1.282824 -2.716723 -0.000222 5 17 0 0.000084 0.000400 -1.091180 6 17 0 0.000003 0.000387 1.091217 7 35 0 -3.089255 -0.606811 0.000084 8 35 0 3.089895 0.606045 0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7538542 0.2877105 0.2235799 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 1892.0847055504 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= 6.78D-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) = -7468.29346583 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0041 ********************************************************************** 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 -- -482.91332-482.91320-101.63890-101.63889-101.53840 Alpha occ. eigenvalues -- -101.53838 -61.87581 -61.87468 -56.39226 -56.39218 Alpha occ. eigenvalues -- -56.39051 -56.39044 -56.39038 -56.39035 -56.14755 Alpha occ. eigenvalues -- -56.14755 -9.61191 -9.61189 -9.45539 -9.45537 Alpha occ. eigenvalues -- -8.58399 -8.58364 -7.36635 -7.36633 -7.36593 Alpha occ. eigenvalues -- -7.36581 -7.35997 -7.35991 -7.21579 -7.21576 Alpha occ. eigenvalues -- -7.21131 -7.21129 -7.21119 -7.21116 -6.53253 Alpha occ. eigenvalues -- -6.53251 -6.52632 -6.52631 -6.52619 -6.52618 Alpha occ. eigenvalues -- -4.29830 -4.29713 -2.85903 -2.85541 -2.85447 Alpha occ. eigenvalues -- -2.85116 -2.83439 -2.83369 -2.64891 -2.64890 Alpha occ. eigenvalues -- -2.64718 -2.64716 -2.64706 -2.64704 -2.64209 Alpha occ. eigenvalues -- -2.64209 -2.64208 -2.64207 -1.18463 -1.02852 Alpha occ. eigenvalues -- -0.81478 -0.80964 -0.76614 -0.76019 -0.67543 Alpha occ. eigenvalues -- -0.66662 -0.64139 -0.61321 -0.52490 -0.46759 Alpha occ. eigenvalues -- -0.41514 -0.38818 -0.37322 -0.35058 -0.33733 Alpha occ. eigenvalues -- -0.33670 -0.32943 -0.32845 -0.31027 -0.30434 Alpha occ. eigenvalues -- -0.30136 -0.30133 Alpha virt. eigenvalues -- -0.05756 -0.00329 -0.00101 -0.00029 0.01996 Alpha virt. eigenvalues -- 0.03045 0.04339 0.04827 0.06648 0.07131 Alpha virt. eigenvalues -- 0.10400 0.13735 0.14483 0.15669 0.16734 Alpha virt. eigenvalues -- 0.19965 0.22731 0.23757 0.23953 0.25606 Alpha virt. eigenvalues -- 0.26402 0.27615 0.33335 0.34129 0.35115 Alpha virt. eigenvalues -- 0.36946 0.37801 0.40055 0.41675 0.44257 Alpha virt. eigenvalues -- 0.44896 0.46042 0.46236 0.46663 0.47500 Alpha virt. eigenvalues -- 0.48637 0.49319 0.49776 0.51251 0.52485 Alpha virt. eigenvalues -- 0.53593 0.55215 0.55750 0.56385 0.57586 Alpha virt. eigenvalues -- 0.60817 0.61314 0.61919 0.66095 0.66411 Alpha virt. eigenvalues -- 0.66988 0.69900 0.70363 0.71666 0.72924 Alpha virt. eigenvalues -- 0.78786 0.82219 0.84846 0.86054 0.86866 Alpha virt. eigenvalues -- 0.87670 0.88530 0.89630 0.90571 0.90881 Alpha virt. eigenvalues -- 0.95628 0.97060 0.97474 1.00139 1.04469 Alpha virt. eigenvalues -- 1.08543 1.12934 1.13055 1.18492 1.24405 Alpha virt. eigenvalues -- 1.31580 1.46388 1.57331 1.62987 1.68838 Alpha virt. eigenvalues -- 1.76918 1.78092 1.94446 1.98428 4.14307 Alpha virt. eigenvalues -- 4.27360 4.27366 4.31968 8.74355 8.80988 Alpha virt. eigenvalues -- 75.58647 76.82887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.258650 -0.403084 -0.016678 0.389480 0.325456 0.325421 2 Al -0.403084 12.258624 0.389487 -0.016696 0.325440 0.325445 3 Cl -0.016678 0.389487 16.972114 -0.000059 -0.026401 -0.026388 4 Cl 0.389480 -0.016696 -0.000059 16.972164 -0.026405 -0.026390 5 Cl 0.325456 0.325440 -0.026401 -0.026405 15.871552 -0.197715 6 Cl 0.325421 0.325445 -0.026388 -0.026390 -0.197715 15.871572 7 Br -0.018604 0.440572 -0.022661 -0.000218 -0.025888 -0.025896 8 Br 0.440561 -0.018569 -0.000215 -0.022664 -0.025889 -0.025888 7 8 1 Al -0.018604 0.440561 2 Al 0.440572 -0.018569 3 Cl -0.022661 -0.000215 4 Cl -0.000218 -0.022664 5 Cl -0.025888 -0.025889 6 Cl -0.025896 -0.025888 7 Br 34.862178 -0.000043 8 Br -0.000043 34.862126 Mulliken charges: 1 1 Al -0.301201 2 Al -0.301219 3 Cl -0.269199 4 Cl -0.269212 5 Cl 0.779850 6 Cl 0.779839 7 Br -0.209439 8 Br -0.209419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.301201 2 Al -0.301219 3 Cl -0.269199 4 Cl -0.269212 5 Cl 0.779850 6 Cl 0.779839 7 Br -0.209439 8 Br -0.209419 Electronic spatial extent (au): = 4091.5961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.0026 Z= 0.0006 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.1634 YY= -125.2034 ZZ= -101.2246 XY= 4.9904 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6329 YY= -7.6729 ZZ= 16.3059 XY= 4.9904 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0230 YYY= -0.0232 ZZZ= 0.0052 XYY= 0.0137 XXY= -0.0136 XXZ= 0.0010 XZZ= 0.0059 YZZ= -0.0022 YYZ= 0.0042 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2702.6541 YYYY= -1482.8829 ZZZZ= -273.4488 XXXY= 130.9428 XXXZ= -0.0008 YYYX= 144.5125 YYYZ= 0.0003 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -699.1807 XXZZ= -491.4338 YYZZ= -283.8559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 31.9363 N-N= 1.892084705550D+03 E-N=-2.158174253003D+04 KE= 7.437876361116D+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 -0.725582527 0.725670289 0.002640532 2 13 0.725524787 -0.725672694 -0.002911285 3 17 -0.012072935 0.012082514 -0.020288425 4 17 0.012064609 -0.012053925 0.020295983 5 17 -0.798235401 -0.798435099 0.000125858 6 17 0.798282758 0.798428890 0.000128778 7 35 -0.011431720 0.011428227 0.021013611 8 35 0.011450428 -0.011448203 -0.021005051 ------------------------------------------------------------------- Cartesian Forces: Max 0.798435099 RMS 0.440563310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.750300918 RMS 0.258443242 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 --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18384 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21018 Eigenvalues --- 2.34769 2.84057 2.84151 RFO step: Lambda=-6.64329710D-01 EMin= 8.88201646D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.03998604 RMS(Int)= 0.00079298 Iteration 2 RMS(Cart)= 0.00112781 RMS(Int)= 0.00005392 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02642 0.00000 -0.02085 -0.02085 4.21214 R2 2.91620 0.75030 0.00000 0.14108 0.14108 3.05729 R3 2.91628 0.75017 0.00000 0.14109 0.14109 3.05737 R4 4.51645 -0.02650 0.00000 -0.02319 -0.02319 4.49325 R5 4.23299 -0.02643 0.00000 -0.02086 -0.02086 4.21213 R6 2.91631 0.75013 0.00000 0.14110 0.14110 3.05741 R7 2.91621 0.75029 0.00000 0.14108 0.14108 3.05729 R8 4.51645 -0.02649 0.00000 -0.02318 -0.02318 4.49326 A1 1.99084 -0.01551 0.00000 -0.01102 -0.01103 1.97982 A2 1.99100 -0.01552 0.00000 -0.01103 -0.01103 1.97996 A3 1.91138 0.00498 0.00000 0.00261 0.00246 1.91384 A4 1.57077 0.05960 0.00000 0.04337 0.04339 1.61416 A5 1.99128 -0.01426 0.00000 -0.01001 -0.01004 1.98124 A6 1.99128 -0.01427 0.00000 -0.01002 -0.01005 1.98123 A7 1.99105 -0.01554 0.00000 -0.01103 -0.01104 1.98001 A8 1.99124 -0.01554 0.00000 -0.01104 -0.01105 1.98019 A9 1.91141 0.00497 0.00000 0.00261 0.00246 1.91387 A10 1.57076 0.05962 0.00000 0.04337 0.04339 1.61415 A11 1.99108 -0.01425 0.00000 -0.01000 -0.01003 1.98105 A12 1.99101 -0.01425 0.00000 -0.01000 -0.01003 1.98098 A13 1.57082 -0.05960 0.00000 -0.04337 -0.04339 1.52743 A14 1.57083 -0.05961 0.00000 -0.04337 -0.04339 1.52744 D1 2.03378 0.00895 0.00000 0.00687 0.00679 2.04056 D2 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D3 -2.03454 -0.01065 0.00000 -0.00824 -0.00818 -2.04271 D4 -2.03364 -0.00896 0.00000 -0.00688 -0.00680 -2.04044 D5 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D6 2.03454 0.01065 0.00000 0.00825 0.00818 2.04272 D7 2.03443 0.00893 0.00000 0.00686 0.00677 2.04121 D8 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D9 -2.03383 -0.01068 0.00000 -0.00826 -0.00819 -2.04203 D10 -2.03426 -0.00895 0.00000 -0.00687 -0.00679 -2.04105 D11 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D12 2.03390 0.01067 0.00000 0.00826 0.00819 2.04209 Item Value Threshold Converged? Maximum Force 0.750301 0.000450 NO RMS Force 0.258443 0.000300 NO Maximum Displacement 0.103355 0.001800 NO RMS Displacement 0.039883 0.001200 NO Predicted change in Energy=-3.236384D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.412829 1.299617 0.000526 2 13 0 0.169649 -0.282750 -0.000808 3 17 0 1.077342 -1.190778 1.821238 4 17 0 -2.320099 2.206569 -1.822270 5 17 0 -1.447882 -0.317849 -0.000002 6 17 0 0.204682 1.334719 0.000000 7 35 0 1.138264 -1.251164 -1.944404 8 35 0 -2.382185 2.268963 1.943283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.237884 0.000000 3 Cl 3.964594 2.228962 0.000000 4 Cl 2.228966 3.963999 6.029902 0.000000 5 Cl 1.617846 1.617912 3.233523 3.233282 0.000000 6 Cl 1.617892 1.617849 3.233663 3.233467 2.337081 7 Br 4.098453 2.377731 3.766619 4.891943 3.367481 8 Br 2.377727 4.099096 4.894183 3.766582 3.367622 6 7 8 6 Cl 0.000000 7 Br 3.367353 0.000000 8 Br 3.367646 6.316562 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 1.001202 -0.499303 0.000016 2 13 0 -1.001256 0.499841 0.000024 3 17 0 -1.335297 2.703630 -0.000212 4 17 0 1.333960 -2.703291 -0.000209 5 17 0 0.000085 0.000397 -1.168526 6 17 0 -0.000001 0.000383 1.168555 7 35 0 -3.095276 -0.626519 0.000080 8 35 0 3.095905 0.625776 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7417191 0.2827598 0.2218840 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 1865.5399768979 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= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004682 Ang= 0.54 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) = -7468.66874377 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0044 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 -0.537615114 0.537689592 0.003060436 2 13 0.537565406 -0.537694152 -0.003267716 3 17 -0.011388823 0.011397487 -0.018651727 4 17 0.011381407 -0.011371596 0.018659325 5 17 -0.582915339 -0.583076383 0.000093613 6 17 0.582955721 0.583073129 0.000097481 7 35 -0.010801849 0.010798439 0.019395882 8 35 0.010818592 -0.010816517 -0.019387293 ------------------------------------------------------------------- Cartesian Forces: Max 0.583076383 RMS 0.323925509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.549892974 RMS 0.189081256 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= -3.75D-01 DEPred=-3.24D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0228D-01 Trust test= 1.16D+00 RLast= 3.01D-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)= 0.05918348 RMS(Int)= 0.02737791 Iteration 2 RMS(Cart)= 0.02525951 RMS(Int)= 0.00032131 Iteration 3 RMS(Cart)= 0.00007734 RMS(Int)= 0.00031763 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21214 -0.02452 -0.04170 0.00000 -0.04170 4.17043 R2 3.05729 0.54989 0.28217 0.00000 0.28217 3.33945 R3 3.05737 0.54979 0.28219 0.00000 0.28219 3.33956 R4 4.49325 -0.02466 -0.04639 0.00000 -0.04639 4.44687 R5 4.21213 -0.02453 -0.04172 0.00000 -0.04172 4.17041 R6 3.05741 0.54975 0.28219 0.00000 0.28219 3.33960 R7 3.05729 0.54989 0.28217 0.00000 0.28217 3.33946 R8 4.49326 -0.02465 -0.04637 0.00000 -0.04637 4.44689 A1 1.97982 -0.00841 -0.02205 0.00000 -0.02209 1.95772 A2 1.97996 -0.00842 -0.02207 0.00000 -0.02211 1.95785 A3 1.91384 0.00452 0.00492 0.00000 0.00401 1.91785 A4 1.61416 0.02847 0.08678 0.00000 0.08689 1.70105 A5 1.98124 -0.00728 -0.02009 0.00000 -0.02028 1.96096 A6 1.98123 -0.00729 -0.02009 0.00000 -0.02029 1.96094 A7 1.98001 -0.00843 -0.02208 0.00000 -0.02212 1.95789 A8 1.98019 -0.00844 -0.02209 0.00000 -0.02213 1.95806 A9 1.91387 0.00452 0.00492 0.00000 0.00401 1.91787 A10 1.61415 0.02849 0.08678 0.00000 0.08688 1.70103 A11 1.98105 -0.00727 -0.02006 0.00000 -0.02026 1.96080 A12 1.98098 -0.00727 -0.02006 0.00000 -0.02025 1.96072 A13 1.52743 -0.02847 -0.08678 0.00000 -0.08689 1.44055 A14 1.52744 -0.02848 -0.08678 0.00000 -0.08689 1.44056 D1 2.04056 0.00275 0.01357 0.00000 0.01308 2.05365 D2 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D3 -2.04271 -0.00438 -0.01636 0.00000 -0.01597 -2.05868 D4 -2.04044 -0.00277 -0.01360 0.00000 -0.01311 -2.05355 D5 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D6 2.04272 0.00438 0.01636 0.00000 0.01597 2.05869 D7 2.04121 0.00274 0.01355 0.00000 0.01306 2.05427 D8 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D9 -2.04203 -0.00440 -0.01639 0.00000 -0.01600 -2.05803 D10 -2.04105 -0.00276 -0.01357 0.00000 -0.01308 -2.05413 D11 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D12 2.04209 0.00440 0.01638 0.00000 0.01599 2.05809 Item Value Threshold Converged? Maximum Force 0.549893 0.000450 NO RMS Force 0.189081 0.000300 NO Maximum Displacement 0.213448 0.001800 NO RMS Displacement 0.079358 0.001200 NO Predicted change in Energy=-3.973741D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.445851 1.332620 0.002152 2 13 0 0.202660 -0.315763 -0.002455 3 17 0 1.098481 -1.211885 1.804423 4 17 0 -2.341248 2.227748 -1.805444 5 17 0 -1.560833 -0.430798 -0.000007 6 17 0 0.317618 1.447658 -0.000002 7 35 0 1.158909 -1.271819 -1.928348 8 35 0 -2.402793 2.289564 1.927244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.331260 0.000000 3 Cl 4.024464 2.206885 0.000000 4 Cl 2.206898 4.023889 6.057553 0.000000 5 Cl 1.767163 1.767243 3.307267 3.307041 0.000000 6 Cl 1.767219 1.767166 3.307395 3.307225 2.656535 7 Br 4.158690 2.353193 3.733741 4.951078 3.438432 8 Br 2.353180 4.159309 4.953196 3.733707 3.438540 6 7 8 6 Cl 0.000000 7 Br 3.438291 0.000000 8 Br 3.438563 6.343087 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 1.053327 -0.498877 0.000005 2 13 0 -1.053389 0.499383 0.000022 3 17 0 -1.420421 2.675532 -0.000191 4 17 0 1.419145 -2.675244 -0.000185 5 17 0 0.000090 0.000389 -1.328261 6 17 0 -0.000007 0.000375 1.328274 7 35 0 -3.102321 -0.657940 0.000073 8 35 0 3.102923 0.657241 0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7168577 0.2740204 0.2194893 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 1819.6796179903 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= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 -0.007793 Ang= 0.89 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) = -7469.13356979 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0048 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 -0.297609426 0.297658809 0.003081859 2 13 0.297573819 -0.297664897 -0.003207193 3 17 -0.010318527 0.010325542 -0.015272997 4 17 0.010313422 -0.010305174 0.015281329 5 17 -0.297461720 -0.297562425 0.000051772 6 17 0.297489999 0.297562218 0.000055933 7 35 -0.009821850 0.009818461 0.016025592 8 35 0.009834282 -0.009832534 -0.016016294 ------------------------------------------------------------------- Cartesian Forces: Max 0.297664897 RMS 0.172023373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287586197 RMS 0.099014426 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 1.68149. Iteration 1 RMS(Cart)= 0.08600646 RMS(Int)= 0.09171403 Iteration 2 RMS(Cart)= 0.06179938 RMS(Int)= 0.02305362 Iteration 3 RMS(Cart)= 0.02124800 RMS(Int)= 0.00092136 Iteration 4 RMS(Cart)= 0.00000599 RMS(Int)= 0.00092135 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17043 -0.02088 -0.07012 0.00000 -0.07012 4.10031 R2 3.33945 0.28759 0.47447 0.00000 0.47447 3.81392 R3 3.33956 0.28752 0.47449 0.00000 0.47449 3.81405 R4 4.44687 -0.02110 -0.07800 0.00000 -0.07800 4.36887 R5 4.17041 -0.02089 -0.07015 0.00000 -0.07015 4.10026 R6 3.33960 0.28749 0.47451 0.00000 0.47451 3.81411 R7 3.33946 0.28758 0.47446 0.00000 0.47446 3.81392 R8 4.44689 -0.02109 -0.07797 0.00000 -0.07797 4.36892 A1 1.95772 0.00089 -0.03715 0.00000 -0.03730 1.92043 A2 1.95785 0.00087 -0.03718 0.00000 -0.03733 1.92052 A3 1.91785 0.00515 0.00674 0.00000 0.00407 1.92192 A4 1.70105 -0.01230 0.14610 0.00000 0.14631 1.84736 A5 1.96096 0.00185 -0.03410 0.00000 -0.03473 1.92623 A6 1.96094 0.00185 -0.03412 0.00000 -0.03474 1.92620 A7 1.95789 0.00087 -0.03720 0.00000 -0.03734 1.92054 A8 1.95806 0.00086 -0.03722 0.00000 -0.03737 1.92069 A9 1.91787 0.00515 0.00674 0.00000 0.00406 1.92194 A10 1.70103 -0.01229 0.14610 0.00000 0.14631 1.84734 A11 1.96080 0.00185 -0.03406 0.00000 -0.03469 1.92611 A12 1.96072 0.00186 -0.03406 0.00000 -0.03468 1.92604 A13 1.44055 0.01229 -0.14610 0.00000 -0.14631 1.29424 A14 1.44056 0.01229 -0.14610 0.00000 -0.14631 1.29425 D1 2.05365 -0.00519 0.02200 0.00000 0.02061 2.07426 D2 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D3 -2.05868 0.00379 -0.02685 0.00000 -0.02574 -2.08442 D4 -2.05355 0.00518 -0.02204 0.00000 -0.02065 -2.07419 D5 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D6 2.05869 -0.00378 0.02686 0.00000 0.02574 2.08444 D7 2.05427 -0.00520 0.02196 0.00000 0.02056 2.07483 D8 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D9 -2.05803 0.00377 -0.02691 0.00000 -0.02579 -2.08382 D10 -2.05413 0.00519 -0.02200 0.00000 -0.02060 -2.07473 D11 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D12 2.05809 -0.00377 0.02689 0.00000 0.02578 2.08387 Item Value Threshold Converged? Maximum Force 0.287586 0.000450 NO RMS Force 0.099014 0.000300 NO Maximum Displacement 0.376797 0.001800 NO RMS Displacement 0.133715 0.001200 NO Predicted change in Energy=-1.006480D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.482049 1.368786 0.004880 2 13 0 0.238838 -0.351945 -0.005217 3 17 0 1.116286 -1.229637 1.774562 4 17 0 -2.359071 2.245621 -1.775564 5 17 0 -1.760226 -0.630185 -0.000017 6 17 0 0.516984 1.647032 -0.000004 7 35 0 1.176423 -1.289349 -1.899219 8 35 0 -2.420243 2.307004 1.898142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.433612 0.000000 3 Cl 4.078593 2.169763 0.000000 4 Cl 2.169790 4.078064 6.062913 0.000000 5 Cl 2.018240 2.018341 3.432607 3.432411 0.000000 6 Cl 2.018310 2.018242 3.432706 3.432582 3.220466 7 Br 4.214112 2.311933 3.674758 5.001102 3.558844 8 Br 2.311905 4.214676 5.003013 3.674729 3.558892 6 7 8 6 Cl 0.000000 7 Br 3.558680 0.000000 8 Br 3.558908 6.347418 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 1.111881 -0.494003 -0.000012 2 13 0 -1.111947 0.494458 0.000017 3 17 0 -1.514299 2.626589 -0.000157 4 17 0 1.513133 -2.626369 -0.000143 5 17 0 0.000102 0.000372 -1.610239 6 17 0 -0.000015 0.000360 1.610227 7 35 0 -3.097693 -0.689539 0.000060 8 35 0 3.098241 0.688907 0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6727431 0.2626901 0.2185512 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 1760.4287477230 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= 6.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000000 0.000001 -0.008962 Ang= 1.03 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) = -7469.43663654 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.119739578 0.119758111 0.002362449 2 13 0.119720993 -0.119762210 -0.002425044 3 17 -0.008966517 0.008970948 -0.008962383 4 17 0.008965894 -0.008960032 0.008973051 5 17 -0.069336161 -0.069377373 0.000018692 6 17 0.069350594 0.069377702 0.000021579 7 35 -0.008619405 0.008615886 0.009734397 8 35 0.008624180 -0.008623032 -0.009722741 ------------------------------------------------------------------- Cartesian Forces: Max 0.119762210 RMS 0.056854921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082699332 RMS 0.033586292 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99980. Iteration 1 RMS(Cart)= 0.09855619 RMS(Int)= 0.09169329 Iteration 2 RMS(Cart)= 0.05887498 RMS(Int)= 0.02304370 Iteration 3 RMS(Cart)= 0.02036841 RMS(Int)= 0.00110763 Iteration 4 RMS(Cart)= 0.00000527 RMS(Int)= 0.00110763 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10031 -0.01461 -0.07011 0.00000 -0.07011 4.03020 R2 3.81392 0.08270 0.47437 0.00000 0.47437 4.28829 R3 3.81405 0.08267 0.47440 0.00000 0.47440 4.28845 R4 4.36887 -0.01496 -0.07798 0.00000 -0.07798 4.29089 R5 4.10026 -0.01461 -0.07014 0.00000 -0.07014 4.03012 R6 3.81411 0.08266 0.47441 0.00000 0.47441 4.28852 R7 3.81392 0.08270 0.47437 0.00000 0.47437 4.28830 R8 4.36892 -0.01496 -0.07795 0.00000 -0.07795 4.29097 A1 1.92043 0.00834 -0.03729 0.00000 -0.03753 1.88290 A2 1.92052 0.00833 -0.03732 0.00000 -0.03757 1.88296 A3 1.92192 0.00899 0.00407 0.00000 0.00082 1.92274 A4 1.84736 -0.04561 0.14628 0.00000 0.14642 1.99378 A5 1.92623 0.00914 -0.03472 0.00000 -0.03557 1.89066 A6 1.92620 0.00913 -0.03473 0.00000 -0.03558 1.89062 A7 1.92054 0.00834 -0.03734 0.00000 -0.03757 1.88297 A8 1.92069 0.00833 -0.03736 0.00000 -0.03760 1.88309 A9 1.92194 0.00899 0.00406 0.00000 0.00082 1.92276 A10 1.84734 -0.04560 0.14628 0.00000 0.14642 1.99376 A11 1.92611 0.00913 -0.03468 0.00000 -0.03554 1.89057 A12 1.92604 0.00914 -0.03468 0.00000 -0.03553 1.89051 A13 1.29424 0.04561 -0.14628 0.00000 -0.14642 1.14782 A14 1.29425 0.04560 -0.14628 0.00000 -0.14642 1.14783 D1 2.07426 -0.01186 0.02061 0.00000 0.01898 2.09324 D2 -0.00016 0.00000 0.00001 0.00000 0.00000 -0.00016 D3 -2.08442 0.01094 -0.02573 0.00000 -0.02442 -2.10884 D4 -2.07419 0.01185 -0.02064 0.00000 -0.01901 -2.09321 D5 0.00016 0.00000 -0.00001 0.00000 0.00000 0.00016 D6 2.08444 -0.01094 0.02574 0.00000 0.02442 2.10886 D7 2.07483 -0.01186 0.02056 0.00000 0.01894 2.09377 D8 0.00016 0.00000 -0.00001 0.00000 0.00000 0.00016 D9 -2.08382 0.01093 -0.02579 0.00000 -0.02448 -2.10830 D10 -2.07473 0.01186 -0.02060 0.00000 -0.01897 -2.09370 D11 -0.00016 0.00000 0.00001 0.00000 0.00000 -0.00016 D12 2.08387 -0.01093 0.02578 0.00000 0.02447 2.10833 Item Value Threshold Converged? Maximum Force 0.082699 0.000450 NO RMS Force 0.033586 0.000300 NO Maximum Displacement 0.394888 0.001800 NO RMS Displacement 0.137259 0.001200 NO Predicted change in Energy=-7.662182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.492841 1.379549 0.007419 2 13 0 0.249612 -0.362724 -0.007787 3 17 0 1.110569 -1.223871 1.743032 4 17 0 -2.353375 2.239973 -1.744014 5 17 0 -1.969191 -0.839146 -0.000030 6 17 0 0.725924 1.855979 -0.000009 7 35 0 1.170985 -1.283929 -1.867477 8 35 0 -2.414740 2.301493 1.866430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.464121 0.000000 3 Cl 4.070367 2.132648 0.000000 4 Cl 2.132690 4.069897 6.013037 0.000000 5 Cl 2.269267 2.269389 3.559663 3.559501 0.000000 6 Cl 2.269352 2.269268 3.559722 3.559647 3.811475 7 Br 4.207769 2.270681 3.611514 4.985403 3.680475 8 Br 2.270639 4.208267 4.987105 3.611489 3.680462 6 7 8 6 Cl 0.000000 7 Br 3.680291 0.000000 8 Br 3.680468 6.297201 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 1.132312 -0.485359 -0.000029 2 13 0 -1.132375 0.485767 0.000013 3 17 0 -1.548622 2.577399 -0.000127 4 17 0 1.547571 -2.577230 -0.000101 5 17 0 0.000119 0.000350 -1.905756 6 17 0 -0.000020 0.000346 1.905719 7 35 0 -3.070081 -0.697993 0.000047 8 35 0 3.070567 0.697421 0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6259446 0.2553124 0.2217708 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 1719.2902738965 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_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000001 0.000001 -0.004430 Ang= 0.51 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) = -7469.47881853 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.062761720 0.062762771 0.001662235 2 13 0.062753291 -0.062763316 -0.001704047 3 17 -0.007504167 0.007506021 -0.001457463 4 17 0.007508041 -0.007504390 0.001471019 5 17 0.013307855 0.013293345 0.000006161 6 17 -0.013300632 -0.013294099 0.000007580 7 35 -0.007297456 0.007293907 0.002273084 8 35 0.007294789 -0.007294239 -0.002258568 ------------------------------------------------------------------- Cartesian Forces: Max 0.062763316 RMS 0.026552853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061522421 RMS 0.023812875 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 --- 0.08882 0.08943 0.10119 0.13131 0.14460 Eigenvalues --- 0.16552 0.17088 0.17274 0.18558 0.18822 Eigenvalues --- 0.21445 0.21446 0.21493 0.21494 0.27704 Eigenvalues --- 2.17099 2.72838 2.84104 RFO step: Lambda=-6.23209611D-02 EMin= 8.88201649D-02 Quartic linear search produced a step of -0.21607. Iteration 1 RMS(Cart)= 0.12801163 RMS(Int)= 0.00996518 Iteration 2 RMS(Cart)= 0.01214174 RMS(Int)= 0.00185186 Iteration 3 RMS(Cart)= 0.00008872 RMS(Int)= 0.00185091 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00185091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03020 -0.00727 0.01515 -0.03906 -0.02391 4.00629 R2 4.28829 0.01052 -0.10250 0.05175 -0.05075 4.23754 R3 4.28845 0.01051 -0.10250 0.05175 -0.05075 4.23770 R4 4.29089 -0.00777 0.01685 -0.05954 -0.04269 4.24819 R5 4.03012 -0.00726 0.01515 -0.03903 -0.02388 4.00624 R6 4.28852 0.01051 -0.10251 0.05175 -0.05076 4.23777 R7 4.28830 0.01052 -0.10250 0.05175 -0.05075 4.23755 R8 4.29097 -0.00778 0.01684 -0.05959 -0.04275 4.24822 A1 1.88290 0.01188 0.00811 0.02997 0.03475 1.91765 A2 1.88296 0.01187 0.00812 0.02994 0.03472 1.91768 A3 1.92274 0.01423 -0.00018 0.06837 0.06454 1.98728 A4 1.99378 -0.06152 -0.03164 -0.18733 -0.22040 1.77339 A5 1.89066 0.01257 0.00769 0.03276 0.03739 1.92805 A6 1.89062 0.01257 0.00769 0.03276 0.03739 1.92801 A7 1.88297 0.01187 0.00812 0.02995 0.03474 1.91771 A8 1.88309 0.01187 0.00812 0.02993 0.03472 1.91782 A9 1.92276 0.01423 -0.00018 0.06836 0.06454 1.98730 A10 1.99376 -0.06152 -0.03164 -0.18732 -0.22039 1.77337 A11 1.89057 0.01257 0.00768 0.03275 0.03738 1.92795 A12 1.89051 0.01258 0.00768 0.03278 0.03741 1.92791 A13 1.14782 0.06152 0.03164 0.18733 0.22039 1.36821 A14 1.14783 0.06152 0.03164 0.18733 0.22039 1.36822 D1 2.09324 -0.01547 -0.00410 -0.05932 -0.06335 2.02989 D2 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D3 -2.10884 0.01512 0.00528 0.05707 0.06247 -2.04637 D4 -2.09321 0.01547 0.00411 0.05931 0.06334 -2.02987 D5 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D6 2.10886 -0.01511 -0.00528 -0.05706 -0.06246 2.04640 D7 2.09377 -0.01547 -0.00409 -0.05934 -0.06336 2.03041 D8 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D9 -2.10830 0.01511 0.00529 0.05703 0.06244 -2.04586 D10 -2.09370 0.01547 0.00410 0.05934 0.06337 -2.03033 D11 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D12 2.10833 -0.01511 -0.00529 -0.05704 -0.06245 2.04589 Item Value Threshold Converged? Maximum Force 0.061522 0.000450 NO RMS Force 0.023813 0.000300 NO Maximum Displacement 0.247383 0.001800 NO RMS Displacement 0.138206 0.001200 NO Predicted change in Energy=-3.818883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.623751 1.510446 0.009608 2 13 0 0.380519 -0.493621 -0.010040 3 17 0 1.195936 -1.309208 1.768826 4 17 0 -2.438751 2.325371 -1.769780 5 17 0 -1.850486 -0.720452 -0.000039 6 17 0 0.607221 1.737280 -0.000013 7 35 0 1.250526 -1.363493 -1.891575 8 35 0 -2.494271 2.381002 1.890576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.834390 0.000000 3 Cl 4.358432 2.120012 0.000000 4 Cl 2.120035 4.357944 6.240420 0.000000 5 Cl 2.242411 2.242529 3.571583 3.571425 0.000000 6 Cl 2.242494 2.242413 3.571619 3.571536 3.475741 7 Br 4.487259 2.248059 3.661211 5.218555 3.688860 8 Br 2.248047 4.487785 5.220163 3.661200 3.688889 6 7 8 6 Cl 0.000000 7 Br 3.688719 0.000000 8 Br 3.688896 6.507644 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 1.318979 -0.518116 -0.000031 2 13 0 -1.319071 0.518446 0.000020 3 17 0 -1.727517 2.598740 -0.000105 4 17 0 1.726522 -2.598611 -0.000079 5 17 0 0.000088 0.000336 -1.737887 6 17 0 -0.000015 0.000337 1.737854 7 35 0 -3.161200 -0.770090 0.000040 8 35 0 3.161682 0.769578 0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6391517 0.2415659 0.2054096 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 1699.1377429358 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_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000001 -0.000001 -0.012485 Ang= 1.43 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) = -7469.52287940 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.030536112 0.030540943 -0.000282631 2 13 0.030527200 -0.030541414 0.000258053 3 17 -0.004917495 0.004918882 -0.001182937 4 17 0.004918626 -0.004916166 0.001190941 5 17 0.002044003 0.002028042 0.000004984 6 17 -0.002036751 -0.002028207 0.000006180 7 35 -0.003810856 0.003808842 0.000052147 8 35 0.003811385 -0.003810922 -0.000046738 ------------------------------------------------------------------- Cartesian Forces: Max 0.030541414 RMS 0.012754463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023455048 RMS 0.009827746 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= -4.41D-02 DEPred=-3.82D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5291D+00 Trust test= 1.15D+00 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09012 0.10119 0.12865 0.14457 Eigenvalues --- 0.16236 0.17088 0.17665 0.18338 0.19493 Eigenvalues --- 0.19818 0.19818 0.19872 0.19873 0.25867 Eigenvalues --- 2.37290 2.66237 2.84104 RFO step: Lambda=-3.04532468D-03 EMin= 8.88201651D-02 Quartic linear search produced a step of 1.14968. Iteration 1 RMS(Cart)= 0.11448865 RMS(Int)= 0.01868827 Iteration 2 RMS(Cart)= 0.02996393 RMS(Int)= 0.00586218 Iteration 3 RMS(Cart)= 0.00035895 RMS(Int)= 0.00585135 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00585135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00629 -0.00478 -0.02749 -0.02424 -0.05174 3.95455 R2 4.23754 0.00864 -0.05835 0.02080 -0.03754 4.20000 R3 4.23770 0.00863 -0.05835 0.02080 -0.03755 4.20015 R4 4.24819 -0.00299 -0.04908 -0.01212 -0.06120 4.18699 R5 4.00624 -0.00478 -0.02745 -0.02423 -0.05169 3.95456 R6 4.23777 0.00862 -0.05836 0.02080 -0.03756 4.20021 R7 4.23755 0.00864 -0.05835 0.02080 -0.03754 4.20000 R8 4.24822 -0.00299 -0.04915 -0.01209 -0.06124 4.18697 A1 1.91765 0.00237 0.03995 -0.01985 0.00919 1.92684 A2 1.91768 0.00237 0.03992 -0.01988 0.00915 1.92683 A3 1.98728 0.00914 0.07420 0.05635 0.12052 2.10780 A4 1.77339 -0.02346 -0.25339 0.00658 -0.25134 1.52205 A5 1.92805 0.00304 0.04299 -0.01491 0.01862 1.94667 A6 1.92801 0.00304 0.04299 -0.01491 0.01862 1.94663 A7 1.91771 0.00237 0.03994 -0.01991 0.00912 1.92683 A8 1.91782 0.00236 0.03992 -0.01992 0.00909 1.92691 A9 1.98730 0.00914 0.07420 0.05635 0.12051 2.10781 A10 1.77337 -0.02345 -0.25338 0.00658 -0.25133 1.52203 A11 1.92795 0.00304 0.04297 -0.01487 0.01866 1.94661 A12 1.92791 0.00305 0.04300 -0.01485 0.01870 1.94661 A13 1.36821 0.02345 0.25338 -0.00658 0.25134 1.61955 A14 1.36822 0.02345 0.25338 -0.00658 0.25134 1.61956 D1 2.02989 -0.00818 -0.07283 -0.02744 -0.09726 1.93263 D2 -0.00017 0.00000 -0.00002 -0.00002 -0.00003 -0.00021 D3 -2.04637 0.00755 0.07182 0.01995 0.09010 -1.95627 D4 -2.02987 0.00818 0.07282 0.02742 0.09723 -1.93264 D5 0.00017 0.00000 0.00002 0.00002 0.00003 0.00021 D6 2.04640 -0.00755 -0.07181 -0.01995 -0.09009 1.95632 D7 2.03041 -0.00818 -0.07284 -0.02747 -0.09729 1.93312 D8 0.00017 0.00000 0.00002 0.00002 0.00003 0.00021 D9 -2.04586 0.00754 0.07178 0.01991 0.09003 -1.95583 D10 -2.03033 0.00818 0.07285 0.02745 0.09729 -1.93304 D11 -0.00017 0.00000 -0.00002 -0.00002 -0.00003 -0.00021 D12 2.04589 -0.00754 -0.07179 -0.01992 -0.09006 1.95583 Item Value Threshold Converged? Maximum Force 0.023455 0.000450 NO RMS Force 0.009828 0.000300 NO Maximum Displacement 0.273993 0.001800 NO RMS Displacement 0.138354 0.001200 NO Predicted change in Energy=-3.245653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.759689 1.646359 0.014372 2 13 0 0.516446 -0.629536 -0.014918 3 17 0 1.240678 -1.353896 1.809916 4 17 0 -2.483554 2.370228 -1.810799 5 17 0 -1.705501 -0.575478 -0.000062 6 17 0 0.462230 1.592299 -0.000026 7 35 0 1.298055 -1.411070 -1.935177 8 35 0 -2.541724 2.428419 1.934257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.218904 0.000000 3 Cl 4.607354 2.092661 0.000000 4 Cl 2.092657 4.606926 6.391289 0.000000 5 Cl 2.222545 2.222654 3.544281 3.544195 0.000000 6 Cl 2.222623 2.222546 3.544283 3.544250 3.065667 7 Br 4.743249 2.215650 3.745969 5.349229 3.669364 8 Br 2.215661 4.743708 5.350507 3.745959 3.669367 6 7 8 6 Cl 0.000000 7 Br 3.669283 0.000000 8 Br 3.669371 6.667690 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 1.503807 -0.573269 -0.000039 2 13 0 -1.503911 0.573455 0.000032 3 17 0 -1.792078 2.646180 -0.000063 4 17 0 1.791286 -2.646086 -0.000032 5 17 0 0.000070 0.000296 -1.532848 6 17 0 0.000010 0.000309 1.532819 7 35 0 -3.233462 -0.811377 0.000023 8 35 0 3.233847 0.810968 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6523577 0.2337307 0.1937598 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 1692.3318127735 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= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000001 -0.000001 -0.003794 Ang= 0.43 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) = -7469.53200475 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0052 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 -0.008466410 0.008473502 -0.001525197 2 13 0.008459463 -0.008473989 0.001523180 3 17 0.000390814 -0.000390181 0.002401535 4 17 -0.000391308 0.000392098 -0.002403392 5 17 -0.020448213 -0.020464908 0.000002826 6 17 0.020454709 0.020464857 0.000004173 7 35 0.001596285 -0.001596692 -0.004539276 8 35 -0.001595342 0.001595313 0.004536152 ------------------------------------------------------------------- Cartesian Forces: Max 0.020464908 RMS 0.009195039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015338077 RMS 0.006552706 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= -9.13D-03 DEPred=-3.25D-03 R= 2.81D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 1.4270D+00 1.8303D+00 Trust test= 2.81D+00 RLast= 6.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09045 0.10119 0.11409 0.15620 Eigenvalues --- 0.16391 0.17088 0.17695 0.17695 0.17763 Eigenvalues --- 0.17763 0.17916 0.20295 0.20543 0.25029 Eigenvalues --- 2.54224 2.55318 2.84104 RFO step: Lambda=-4.75249788D-03 EMin= 8.88201651D-02 Quartic linear search produced a step of -0.29802. Iteration 1 RMS(Cart)= 0.04135813 RMS(Int)= 0.00139197 Iteration 2 RMS(Cart)= 0.00153949 RMS(Int)= 0.00105079 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00105079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95455 0.00237 0.01542 -0.00803 0.00738 3.96193 R2 4.20000 0.01534 0.01119 0.07898 0.09017 4.29017 R3 4.20015 0.01533 0.01119 0.07898 0.09018 4.29032 R4 4.18699 0.00506 0.01824 0.02129 0.03953 4.22652 R5 3.95456 0.00236 0.01540 -0.00803 0.00737 3.96193 R6 4.20021 0.01532 0.01119 0.07898 0.09018 4.29038 R7 4.20000 0.01534 0.01119 0.07898 0.09017 4.29017 R8 4.18697 0.00506 0.01825 0.02130 0.03955 4.22652 A1 1.92684 -0.00238 -0.00274 -0.01030 -0.01102 1.91582 A2 1.92683 -0.00238 -0.00273 -0.01032 -0.01103 1.91580 A3 2.10780 0.00115 -0.03592 0.02954 -0.00533 2.10247 A4 1.52205 0.01000 0.07491 -0.00833 0.06753 1.58958 A5 1.94667 -0.00205 -0.00555 -0.00658 -0.01054 1.93613 A6 1.94663 -0.00205 -0.00555 -0.00658 -0.01054 1.93608 A7 1.92683 -0.00238 -0.00272 -0.01032 -0.01102 1.91581 A8 1.92691 -0.00238 -0.00271 -0.01034 -0.01103 1.91588 A9 2.10781 0.00115 -0.03592 0.02954 -0.00533 2.10248 A10 1.52203 0.01000 0.07490 -0.00833 0.06753 1.58956 A11 1.94661 -0.00205 -0.00556 -0.00657 -0.01054 1.93606 A12 1.94661 -0.00204 -0.00557 -0.00655 -0.01054 1.93608 A13 1.61955 -0.01000 -0.07490 0.00833 -0.06753 1.55202 A14 1.61956 -0.01000 -0.07490 0.00833 -0.06753 1.55203 D1 1.93263 0.00104 0.02899 -0.01512 0.01288 1.94551 D2 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D3 -1.95627 -0.00163 -0.02685 0.01120 -0.01504 -1.97131 D4 -1.93264 -0.00104 -0.02898 0.01510 -0.01289 -1.94553 D5 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D6 1.95632 0.00163 0.02685 -0.01120 0.01504 1.97136 D7 1.93312 0.00103 0.02899 -0.01514 0.01287 1.94599 D8 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D9 -1.95583 -0.00163 -0.02683 0.01116 -0.01505 -1.97089 D10 -1.93304 -0.00104 -0.02899 0.01513 -0.01288 -1.94592 D11 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D12 1.95583 0.00163 0.02684 -0.01118 0.01505 1.97088 Item Value Threshold Converged? Maximum Force 0.015338 0.000450 NO RMS Force 0.006553 0.000300 NO Maximum Displacement 0.116946 0.001800 NO RMS Displacement 0.042071 0.001200 NO Predicted change in Energy=-4.641892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.746091 1.632757 0.013487 2 13 0 0.502846 -0.615936 -0.014025 3 17 0 1.230068 -1.343274 1.812911 4 17 0 -2.472932 2.359620 -1.813795 5 17 0 -1.767384 -0.637363 -0.000063 6 17 0 0.524109 1.654183 -0.000023 7 35 0 1.297406 -1.410430 -1.947866 8 35 0 -2.541079 2.427769 1.946937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.180424 0.000000 3 Cl 4.577359 2.096561 0.000000 4 Cl 2.096565 4.576938 6.369979 0.000000 5 Cl 2.270261 2.270374 3.573500 3.573420 0.000000 6 Cl 2.270341 2.270262 3.573494 3.573467 3.240698 7 Br 4.729774 2.236579 3.761979 5.333545 3.712749 8 Br 2.236577 4.730221 5.334818 3.761966 3.712741 6 7 8 6 Cl 0.000000 7 Br 3.712672 0.000000 8 Br 3.712744 6.680960 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 1.480844 -0.579324 -0.000042 2 13 0 -1.480943 0.579519 0.000033 3 17 0 -1.755120 2.658075 -0.000055 4 17 0 1.754331 -2.657975 -0.000020 5 17 0 0.000074 0.000295 -1.620364 6 17 0 0.000015 0.000313 1.620334 7 35 0 -3.243929 -0.796767 0.000018 8 35 0 3.244306 0.796350 0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6356160 0.2318960 0.1938406 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 1678.0267531410 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003578 Ang= 0.41 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) = -7469.53699197 A.U. after 10 cycles NFock= 10 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 -0.006019079 0.006024482 0.002168635 2 13 0.006012839 -0.006024137 -0.002173404 3 17 -0.000509042 0.000509543 0.001020412 4 17 0.000509057 -0.000508464 -0.001019847 5 17 -0.004137096 -0.004149233 0.000001056 6 17 0.004142810 0.004149139 0.000001703 7 35 -0.001183937 0.001183287 0.000968538 8 35 0.001184448 -0.001184617 -0.000967094 ------------------------------------------------------------------- Cartesian Forces: Max 0.006024482 RMS 0.003120523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004239721 RMS 0.001678136 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= -4.99D-03 DEPred=-4.64D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.4000D+00 7.1346D-01 Trust test= 1.07D+00 RLast= 2.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08901 0.10119 0.10156 0.14051 Eigenvalues --- 0.15939 0.17088 0.17262 0.18233 0.18233 Eigenvalues --- 0.18309 0.18309 0.19877 0.20293 0.24920 Eigenvalues --- 2.51692 2.59557 2.84104 RFO step: Lambda=-7.82899193D-04 EMin= 8.88201583D-02 Quartic linear search produced a step of 0.19192. Iteration 1 RMS(Cart)= 0.01243589 RMS(Int)= 0.00009005 Iteration 2 RMS(Cart)= 0.00009456 RMS(Int)= 0.00002767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96193 0.00054 0.00142 -0.00135 0.00006 3.96200 R2 4.29017 0.00424 0.01731 0.02739 0.04469 4.33486 R3 4.29032 0.00423 0.01731 0.02738 0.04469 4.33501 R4 4.22652 -0.00168 0.00759 -0.03067 -0.02309 4.20343 R5 3.96193 0.00054 0.00141 -0.00135 0.00006 3.96199 R6 4.29038 0.00423 0.01731 0.02738 0.04469 4.33507 R7 4.29017 0.00424 0.01731 0.02739 0.04469 4.33486 R8 4.22652 -0.00168 0.00759 -0.03069 -0.02310 4.20343 A1 1.91582 -0.00069 -0.00212 -0.00523 -0.00739 1.90843 A2 1.91580 -0.00069 -0.00212 -0.00524 -0.00740 1.90840 A3 2.10247 0.00205 -0.00102 0.02245 0.02137 2.12384 A4 1.58958 -0.00022 0.01296 -0.01495 -0.00201 1.58757 A5 1.93613 -0.00056 -0.00202 -0.00368 -0.00575 1.93038 A6 1.93608 -0.00056 -0.00202 -0.00368 -0.00575 1.93033 A7 1.91581 -0.00069 -0.00212 -0.00524 -0.00741 1.90840 A8 1.91588 -0.00069 -0.00212 -0.00525 -0.00742 1.90846 A9 2.10248 0.00205 -0.00102 0.02245 0.02137 2.12385 A10 1.58956 -0.00022 0.01296 -0.01495 -0.00201 1.58756 A11 1.93606 -0.00055 -0.00202 -0.00367 -0.00574 1.93032 A12 1.93608 -0.00055 -0.00202 -0.00366 -0.00573 1.93035 A13 1.55202 0.00022 -0.01296 0.01495 0.00201 1.55402 A14 1.55203 0.00022 -0.01296 0.01495 0.00201 1.55404 D1 1.94551 -0.00094 0.00247 -0.01236 -0.00988 1.93563 D2 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D3 -1.97131 0.00080 -0.00289 0.01099 0.00810 -1.96321 D4 -1.94553 0.00094 -0.00247 0.01235 0.00987 -1.93566 D5 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D6 1.97136 -0.00080 0.00289 -0.01099 -0.00810 1.96326 D7 1.94599 -0.00094 0.00247 -0.01238 -0.00990 1.93609 D8 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D9 -1.97089 0.00079 -0.00289 0.01097 0.00807 -1.96281 D10 -1.94592 0.00094 -0.00247 0.01237 0.00989 -1.93604 D11 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D12 1.97088 -0.00080 0.00289 -0.01098 -0.00808 1.96279 Item Value Threshold Converged? Maximum Force 0.004240 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.024313 0.001800 NO RMS Displacement 0.012402 0.001200 NO Predicted change in Energy=-4.899086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.758957 1.645617 0.015346 2 13 0 0.515708 -0.628797 -0.015905 3 17 0 1.228909 -1.342095 1.822099 4 17 0 -2.471783 2.358495 -1.822970 5 17 0 -1.778178 -0.648161 -0.000073 6 17 0 0.534901 1.664980 -0.000027 7 35 0 1.291544 -1.404589 -1.950843 8 35 0 -2.535201 2.421876 1.949937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.216836 0.000000 3 Cl 4.595446 2.096595 0.000000 4 Cl 2.096598 4.595051 6.377775 0.000000 5 Cl 2.293911 2.294022 3.583913 3.583856 0.000000 6 Cl 2.293991 2.293911 3.583893 3.583885 3.271232 7 Br 4.740803 2.224357 3.773979 5.323512 3.714954 8 Br 2.224359 4.741222 5.324692 3.773972 3.714936 6 7 8 6 Cl 0.000000 7 Br 3.714895 0.000000 8 Br 3.714940 6.670974 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 1.497960 -0.585563 -0.000043 2 13 0 -1.498056 0.585729 0.000037 3 17 0 -1.748049 2.667366 -0.000038 4 17 0 1.747314 -2.667280 -0.000001 5 17 0 0.000071 0.000281 -1.635630 6 17 0 0.000021 0.000304 1.635602 7 35 0 -3.237989 -0.800054 0.000009 8 35 0 3.238337 0.799666 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6291649 0.2320643 0.1938689 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 1674.9951288842 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000038 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) = -7469.53755259 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000767189 0.000771943 -0.000803818 2 13 0.000762179 -0.000771847 0.000803429 3 17 -0.000330422 0.000330730 0.000521311 4 17 0.000330506 -0.000330314 -0.000520717 5 17 -0.000180370 -0.000190032 -0.000000183 6 17 0.000185342 0.000190006 0.000000154 7 35 0.000208599 -0.000208907 -0.001513142 8 35 -0.000208644 0.000208420 0.001512967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513142 RMS 0.000629963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462237 RMS 0.000577468 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= -5.61D-04 DEPred=-4.90D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.4000D+00 3.1449D-01 Trust test= 1.14D+00 RLast= 1.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06731 0.08882 0.10119 0.11214 0.13411 Eigenvalues --- 0.16016 0.17088 0.17177 0.18190 0.18190 Eigenvalues --- 0.18269 0.18270 0.19944 0.20342 0.25310 Eigenvalues --- 2.52612 2.59926 2.84104 RFO step: Lambda=-1.20042465D-04 EMin= 6.73083328D-02 Quartic linear search produced a step of 0.12871. Iteration 1 RMS(Cart)= 0.00829756 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00002781 RMS(Int)= 0.00001434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96200 0.00023 0.00001 0.00064 0.00065 3.96264 R2 4.33486 0.00042 0.00575 0.00524 0.01100 4.34586 R3 4.33501 0.00041 0.00575 0.00524 0.01099 4.34601 R4 4.20343 0.00146 -0.00297 0.01785 0.01487 4.21830 R5 3.96199 0.00023 0.00001 0.00064 0.00065 3.96264 R6 4.33507 0.00041 0.00575 0.00524 0.01099 4.34607 R7 4.33486 0.00042 0.00575 0.00524 0.01100 4.34586 R8 4.20343 0.00146 -0.00297 0.01785 0.01488 4.21830 A1 1.90843 -0.00037 -0.00095 -0.00281 -0.00379 1.90464 A2 1.90840 -0.00038 -0.00095 -0.00282 -0.00379 1.90460 A3 2.12384 0.00112 0.00275 0.00965 0.01240 2.13624 A4 1.58757 -0.00044 -0.00026 -0.00594 -0.00621 1.58136 A5 1.93038 -0.00019 -0.00074 -0.00129 -0.00204 1.92834 A6 1.93033 -0.00019 -0.00074 -0.00128 -0.00204 1.92829 A7 1.90840 -0.00038 -0.00095 -0.00282 -0.00380 1.90461 A8 1.90846 -0.00038 -0.00095 -0.00282 -0.00380 1.90466 A9 2.12385 0.00112 0.00275 0.00965 0.01240 2.13625 A10 1.58756 -0.00043 -0.00026 -0.00594 -0.00621 1.58135 A11 1.93032 -0.00019 -0.00074 -0.00128 -0.00204 1.92829 A12 1.93035 -0.00019 -0.00074 -0.00128 -0.00203 1.92832 A13 1.55402 0.00044 0.00026 0.00594 0.00621 1.56023 A14 1.55404 0.00043 0.00026 0.00594 0.00621 1.56025 D1 1.93563 -0.00063 -0.00127 -0.00571 -0.00696 1.92867 D2 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D3 -1.96321 0.00042 0.00104 0.00407 0.00510 -1.95811 D4 -1.93566 0.00062 0.00127 0.00571 0.00696 -1.92871 D5 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D6 1.96326 -0.00043 -0.00104 -0.00407 -0.00510 1.95815 D7 1.93609 -0.00063 -0.00127 -0.00572 -0.00697 1.92912 D8 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D9 -1.96281 0.00042 0.00104 0.00406 0.00508 -1.95773 D10 -1.93604 0.00063 0.00127 0.00572 0.00697 -1.92907 D11 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D12 1.96279 -0.00042 -0.00104 -0.00406 -0.00509 1.95770 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.023657 0.001800 NO RMS Displacement 0.008294 0.001200 NO Predicted change in Energy=-6.652197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.765436 1.652096 0.015520 2 13 0 0.522186 -0.635274 -0.016088 3 17 0 1.225866 -1.339040 1.829635 4 17 0 -2.468748 2.355471 -1.830495 5 17 0 -1.777565 -0.647549 -0.000080 6 17 0 0.534288 1.664368 -0.000032 7 35 0 1.293892 -1.406950 -1.963353 8 35 0 -2.537540 2.424205 1.962455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.235162 0.000000 3 Cl 4.602803 2.096937 0.000000 4 Cl 2.096939 4.602424 6.379352 0.000000 5 Cl 2.299730 2.299839 3.584217 3.584171 0.000000 6 Cl 2.299809 2.299730 3.584191 3.584193 3.269499 7 Br 4.757434 2.232230 3.794205 5.322679 3.723570 8 Br 2.232231 4.757833 5.323803 3.794196 3.723544 6 7 8 6 Cl 0.000000 7 Br 3.723523 0.000000 8 Br 3.723551 6.691008 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 1.503741 -0.595903 -0.000042 2 13 0 -1.503834 0.596056 0.000039 3 17 0 -1.728642 2.680908 -0.000029 4 17 0 1.727942 -2.680823 0.000010 5 17 0 0.000071 0.000271 -1.634761 6 17 0 0.000025 0.000298 1.634738 7 35 0 -3.249519 -0.795143 0.000003 8 35 0 3.249847 0.794768 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6258155 0.2312346 0.1929430 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 1671.1623385411 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= 6.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001940 Ang= 0.22 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -7469.53760060 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000130324 0.000134946 0.000854429 2 13 0.000125572 -0.000134710 -0.000854344 3 17 -0.000173757 0.000173982 -0.000011480 4 17 0.000173737 -0.000173713 0.000011746 5 17 0.000312332 0.000303429 -0.000000637 6 17 -0.000307658 -0.000303474 -0.000000447 7 35 -0.000495963 0.000495807 0.000866174 8 35 0.000496062 -0.000496267 -0.000865441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866174 RMS 0.000433490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097926 RMS 0.000344818 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.80D-05 DEPred=-6.65D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 2.4000D+00 1.2589D-01 Trust test= 7.22D-01 RLast= 4.20D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06084 0.08882 0.10119 0.13182 0.15005 Eigenvalues --- 0.16137 0.17088 0.17270 0.18124 0.18125 Eigenvalues --- 0.18208 0.18208 0.20012 0.20389 0.25869 Eigenvalues --- 2.53216 2.59764 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.14652140D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78141 0.21859 Iteration 1 RMS(Cart)= 0.00251649 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96264 -0.00013 -0.00014 -0.00025 -0.00039 3.96225 R2 4.34586 -0.00042 -0.00240 0.00078 -0.00162 4.34424 R3 4.34601 -0.00042 -0.00240 0.00078 -0.00163 4.34438 R4 4.21830 -0.00110 -0.00325 -0.00368 -0.00693 4.21138 R5 3.96264 -0.00013 -0.00014 -0.00024 -0.00039 3.96225 R6 4.34607 -0.00043 -0.00240 0.00078 -0.00163 4.34444 R7 4.34586 -0.00042 -0.00240 0.00078 -0.00162 4.34424 R8 4.21830 -0.00110 -0.00325 -0.00368 -0.00693 4.21137 A1 1.90464 -0.00018 0.00083 -0.00150 -0.00067 1.90397 A2 1.90460 -0.00018 0.00083 -0.00150 -0.00067 1.90394 A3 2.13624 0.00040 -0.00271 0.00430 0.00159 2.13783 A4 1.58136 0.00023 0.00136 -0.00095 0.00041 1.58177 A5 1.92834 -0.00017 0.00045 -0.00098 -0.00053 1.92781 A6 1.92829 -0.00017 0.00045 -0.00097 -0.00053 1.92777 A7 1.90461 -0.00018 0.00083 -0.00150 -0.00067 1.90394 A8 1.90466 -0.00018 0.00083 -0.00150 -0.00067 1.90399 A9 2.13625 0.00040 -0.00271 0.00430 0.00159 2.13784 A10 1.58135 0.00023 0.00136 -0.00095 0.00041 1.58175 A11 1.92829 -0.00017 0.00044 -0.00097 -0.00053 1.92776 A12 1.92832 -0.00017 0.00044 -0.00097 -0.00053 1.92779 A13 1.56023 -0.00023 -0.00136 0.00095 -0.00041 1.55983 A14 1.56025 -0.00023 -0.00136 0.00095 -0.00041 1.55984 D1 1.92867 -0.00013 0.00152 -0.00217 -0.00065 1.92802 D2 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D3 -1.95811 0.00011 -0.00111 0.00160 0.00049 -1.95762 D4 -1.92871 0.00013 -0.00152 0.00217 0.00065 -1.92806 D5 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D6 1.95815 -0.00011 0.00112 -0.00161 -0.00049 1.95766 D7 1.92912 -0.00013 0.00152 -0.00218 -0.00066 1.92846 D8 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D9 -1.95773 0.00011 -0.00111 0.00159 0.00049 -1.95725 D10 -1.92907 0.00013 -0.00152 0.00217 0.00065 -1.92841 D11 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D12 1.95770 -0.00011 0.00111 -0.00160 -0.00049 1.95721 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.006052 0.001800 NO RMS Displacement 0.002516 0.001200 NO Predicted change in Energy=-1.054056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.764771 1.651431 0.015882 2 13 0 0.521520 -0.634609 -0.016451 3 17 0 1.224252 -1.337423 1.829764 4 17 0 -2.467136 2.353862 -1.830621 5 17 0 -1.777364 -0.647349 -0.000084 6 17 0 0.534088 1.664169 -0.000035 7 35 0 1.290695 -1.403756 -1.961515 8 35 0 -2.534341 2.421002 1.960624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.233288 0.000000 3 Cl 4.599747 2.096733 0.000000 4 Cl 2.096735 4.599374 6.375762 0.000000 5 Cl 2.298870 2.298978 3.582491 3.582446 0.000000 6 Cl 2.298949 2.298871 3.582463 3.582467 3.268934 7 Br 4.751857 2.228563 3.792442 5.315837 3.719187 8 Br 2.228564 4.752249 5.316945 3.792434 3.719162 6 7 8 6 Cl 0.000000 7 Br 3.719143 0.000000 8 Br 3.719172 6.681531 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 1.502998 -0.595238 -0.000040 2 13 0 -1.503090 0.595387 0.000039 3 17 0 -1.726436 2.680191 -0.000027 4 17 0 1.725745 -2.680107 0.000012 5 17 0 0.000070 0.000266 -1.634478 6 17 0 0.000025 0.000294 1.634456 7 35 0 -3.244653 -0.795098 0.000002 8 35 0 3.244977 0.794730 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6261157 0.2318400 0.1933834 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 1672.6420630946 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000049 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) = -7469.53761312 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000149682 -0.000145096 0.000056665 2 13 -0.000154286 0.000145205 -0.000056060 3 17 -0.000109186 0.000109383 0.000078132 4 17 0.000109164 -0.000109138 -0.000077922 5 17 0.000155935 0.000147103 -0.000000602 6 17 -0.000151374 -0.000147136 -0.000000420 7 35 -0.000079367 0.000079270 -0.000060184 8 35 0.000079432 -0.000079590 0.000060393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155935 RMS 0.000107550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297795 RMS 0.000149878 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= -1.25D-05 DEPred=-1.05D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 2.4000D+00 3.2613D-02 Trust test= 1.19D+00 RLast= 1.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06254 0.08882 0.10119 0.11869 0.14500 Eigenvalues --- 0.16393 0.17088 0.17566 0.18126 0.18126 Eigenvalues --- 0.18210 0.18210 0.20013 0.20390 0.21168 Eigenvalues --- 2.53191 2.59765 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.92668550D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34770 -0.29314 -0.05456 Iteration 1 RMS(Cart)= 0.00247777 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96225 -0.00001 -0.00010 0.00017 0.00007 3.96233 R2 4.34424 -0.00024 0.00004 -0.00157 -0.00153 4.34270 R3 4.34438 -0.00024 0.00003 -0.00157 -0.00154 4.34285 R4 4.21138 0.00000 -0.00160 0.00078 -0.00082 4.21056 R5 3.96225 0.00000 -0.00010 0.00017 0.00007 3.96232 R6 4.34444 -0.00025 0.00003 -0.00157 -0.00154 4.34290 R7 4.34424 -0.00024 0.00004 -0.00157 -0.00153 4.34270 R8 4.21137 0.00000 -0.00160 0.00078 -0.00082 4.21056 A1 1.90397 -0.00015 -0.00044 -0.00071 -0.00115 1.90282 A2 1.90394 -0.00015 -0.00044 -0.00071 -0.00115 1.90279 A3 2.13783 0.00030 0.00123 0.00121 0.00244 2.14028 A4 1.58177 0.00019 -0.00020 0.00091 0.00071 1.58248 A5 1.92781 -0.00011 -0.00029 -0.00042 -0.00071 1.92709 A6 1.92777 -0.00011 -0.00029 -0.00042 -0.00071 1.92705 A7 1.90394 -0.00015 -0.00044 -0.00071 -0.00115 1.90279 A8 1.90399 -0.00015 -0.00044 -0.00071 -0.00115 1.90283 A9 2.13784 0.00030 0.00123 0.00121 0.00244 2.14029 A10 1.58175 0.00019 -0.00020 0.00091 0.00071 1.58247 A11 1.92776 -0.00011 -0.00029 -0.00042 -0.00071 1.92705 A12 1.92779 -0.00011 -0.00029 -0.00042 -0.00071 1.92708 A13 1.55983 -0.00019 0.00020 -0.00091 -0.00071 1.55911 A14 1.55984 -0.00019 0.00020 -0.00091 -0.00071 1.55912 D1 1.92802 -0.00011 -0.00061 -0.00051 -0.00112 1.92690 D2 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D3 -1.95762 0.00006 0.00045 0.00015 0.00060 -1.95702 D4 -1.92806 0.00011 0.00061 0.00051 0.00112 -1.92694 D5 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D6 1.95766 -0.00006 -0.00045 -0.00015 -0.00060 1.95706 D7 1.92846 -0.00012 -0.00061 -0.00052 -0.00113 1.92733 D8 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D9 -1.95725 0.00006 0.00045 0.00014 0.00059 -1.95666 D10 -1.92841 0.00011 0.00061 0.00052 0.00113 -1.92729 D11 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D12 1.95721 -0.00006 -0.00045 -0.00014 -0.00059 1.95662 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.004981 0.001800 NO RMS Displacement 0.002478 0.001200 NO Predicted change in Energy=-2.486381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.763951 1.650614 0.016132 2 13 0 0.520701 -0.633791 -0.016703 3 17 0 1.221620 -1.334787 1.830934 4 17 0 -2.464511 2.351240 -1.831784 5 17 0 -1.777363 -0.647348 -0.000090 6 17 0 0.534088 1.664169 -0.000041 7 35 0 1.288287 -1.401354 -1.962525 8 35 0 -2.531929 2.418584 1.961641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.230978 0.000000 3 Cl 4.595624 2.096770 0.000000 4 Cl 2.096772 4.595260 6.371017 0.000000 5 Cl 2.298059 2.298164 3.580380 3.580336 0.000000 6 Cl 2.298136 2.298059 3.580350 3.580355 3.268932 7 Br 4.748237 2.228131 3.794629 5.308724 3.717242 8 Br 2.228133 4.748619 5.309803 3.794622 3.717217 6 7 8 6 Cl 0.000000 7 Br 3.717203 0.000000 8 Br 3.717229 6.677205 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 1.501260 -0.596493 -0.000038 2 13 0 -1.501349 0.596637 0.000039 3 17 0 -1.719112 2.682069 -0.000023 4 17 0 1.718439 -2.681987 0.000016 5 17 0 0.000068 0.000258 -1.634475 6 17 0 0.000024 0.000288 1.634457 7 35 0 -3.242902 -0.793168 -0.000001 8 35 0 3.243217 0.792809 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6258789 0.2322496 0.1936457 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 1673.3183941447 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000499 Ang= 0.06 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) = -7469.53761680 A.U. after 7 cycles NFock= 7 Conv=0.31D-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 0.000114992 -0.000110454 -0.000065303 2 13 -0.000119409 0.000110511 0.000066069 3 17 -0.000049832 0.000049980 0.000040746 4 17 0.000049782 -0.000049771 -0.000040592 5 17 0.000039279 0.000030624 -0.000000581 6 17 -0.000034916 -0.000030658 -0.000000431 7 35 0.000011492 -0.000011521 -0.000133711 8 35 -0.000011387 0.000011289 0.000133803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133803 RMS 0.000069135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131603 RMS 0.000077031 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= -3.68D-06 DEPred=-2.49D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-03 DXNew= 2.4000D+00 1.8629D-02 Trust test= 1.48D+00 RLast= 6.21D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06017 0.08830 0.08882 0.10119 0.13867 Eigenvalues --- 0.16228 0.17088 0.17263 0.18128 0.18128 Eigenvalues --- 0.18213 0.18213 0.19141 0.20014 0.20393 Eigenvalues --- 2.53158 2.59781 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.38532819D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03059 -1.30861 0.25932 0.01869 Iteration 1 RMS(Cart)= 0.00217760 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96233 0.00000 0.00017 -0.00010 0.00006 3.96239 R2 4.34270 -0.00009 -0.00134 0.00027 -0.00106 4.34164 R3 4.34285 -0.00009 -0.00134 0.00027 -0.00107 4.34178 R4 4.21056 0.00013 0.00081 -0.00004 0.00077 4.21133 R5 3.96232 0.00000 0.00017 -0.00010 0.00006 3.96239 R6 4.34290 -0.00010 -0.00134 0.00027 -0.00107 4.34183 R7 4.34270 -0.00009 -0.00134 0.00027 -0.00106 4.34164 R8 4.21056 0.00013 0.00081 -0.00004 0.00077 4.21133 A1 1.90282 -0.00008 -0.00093 -0.00012 -0.00105 1.90178 A2 1.90279 -0.00008 -0.00093 -0.00012 -0.00105 1.90174 A3 2.14028 0.00013 0.00184 0.00008 0.00192 2.14220 A4 1.58248 0.00012 0.00074 0.00030 0.00104 1.58352 A5 1.92709 -0.00005 -0.00055 -0.00004 -0.00059 1.92650 A6 1.92705 -0.00005 -0.00055 -0.00004 -0.00059 1.92646 A7 1.90279 -0.00008 -0.00093 -0.00012 -0.00105 1.90174 A8 1.90283 -0.00008 -0.00093 -0.00012 -0.00105 1.90178 A9 2.14029 0.00013 0.00184 0.00008 0.00192 2.14221 A10 1.58247 0.00012 0.00074 0.00030 0.00104 1.58351 A11 1.92705 -0.00005 -0.00055 -0.00004 -0.00059 1.92646 A12 1.92708 -0.00005 -0.00055 -0.00004 -0.00059 1.92649 A13 1.55911 -0.00012 -0.00074 -0.00030 -0.00104 1.55807 A14 1.55912 -0.00012 -0.00074 -0.00030 -0.00104 1.55808 D1 1.92690 -0.00005 -0.00084 -0.00003 -0.00087 1.92603 D2 -0.00019 0.00000 0.00000 0.00000 0.00001 -0.00018 D3 -1.95702 0.00001 0.00038 -0.00007 0.00032 -1.95670 D4 -1.92694 0.00005 0.00084 0.00003 0.00087 -1.92607 D5 0.00019 0.00000 0.00000 0.00000 -0.00001 0.00018 D6 1.95706 -0.00001 -0.00039 0.00007 -0.00032 1.95674 D7 1.92733 -0.00005 -0.00085 -0.00003 -0.00089 1.92644 D8 0.00019 0.00000 0.00000 0.00000 -0.00001 0.00018 D9 -1.95666 0.00001 0.00038 -0.00007 0.00030 -1.95635 D10 -1.92729 0.00005 0.00085 0.00003 0.00088 -1.92640 D11 -0.00019 0.00000 0.00000 0.00000 0.00001 -0.00018 D12 1.95662 -0.00001 -0.00038 0.00007 -0.00031 1.95632 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.004594 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-1.033608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.763065 1.649730 0.016329 2 13 0 0.519814 -0.632906 -0.016902 3 17 0 1.219194 -1.332356 1.831942 4 17 0 -2.462094 2.348827 -1.832783 5 17 0 -1.777674 -0.647661 -0.000100 6 17 0 0.534400 1.664482 -0.000049 7 35 0 1.286531 -1.399603 -1.963875 8 35 0 -2.530162 2.416813 1.963001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228478 0.000000 3 Cl 4.591640 2.096804 0.000000 4 Cl 2.096806 4.591289 6.366569 0.000000 5 Cl 2.297496 2.297597 3.578603 3.578561 0.000000 6 Cl 2.297571 2.297496 3.578571 3.578578 3.269815 7 Br 4.745490 2.228538 3.797009 5.302839 3.716340 8 Br 2.228539 4.745857 5.303877 3.797003 3.716315 6 7 8 6 Cl 0.000000 7 Br 3.716306 0.000000 8 Br 3.716330 6.674768 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 1.499390 -0.597818 -0.000036 2 13 0 -1.499475 0.597956 0.000038 3 17 0 -1.712008 2.683961 -0.000019 4 17 0 1.711361 -2.683882 0.000020 5 17 0 0.000066 0.000248 -1.634915 6 17 0 0.000024 0.000278 1.634900 7 35 0 -3.242163 -0.791079 -0.000003 8 35 0 3.242465 0.790734 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255849 0.2325349 0.1938308 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 1673.6860652774 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= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_transisomer_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000532 Ang= 0.06 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) = -7469.53761798 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 0.000002916 0.000001564 0.000009002 2 13 -0.000007032 -0.000001519 -0.000008243 3 17 -0.000001765 0.000001851 0.000002674 4 17 0.000001673 -0.000001689 -0.000002561 5 17 -0.000001403 -0.000009748 -0.000000551 6 17 0.000005471 0.000009703 -0.000000439 7 35 0.000003085 -0.000003060 0.000001463 8 35 -0.000002946 0.000002897 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009748 RMS 0.000004560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007168 RMS 0.000003964 Search for a local minimum. Step number 13 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 13 DE= -1.18D-06 DEPred=-1.03D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-03 DXNew= 2.4000D+00 1.5518D-02 Trust test= 1.14D+00 RLast= 5.17D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06057 0.08640 0.08882 0.10120 0.13588 Eigenvalues --- 0.15747 0.16605 0.17088 0.17688 0.18133 Eigenvalues --- 0.18133 0.18220 0.18220 0.20012 0.20393 Eigenvalues --- 2.53108 2.59816 2.84102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15562 -0.30732 0.18905 -0.03563 -0.00172 Iteration 1 RMS(Cart)= 0.00005033 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96239 0.00000 -0.00001 0.00002 0.00000 3.96239 R2 4.34164 0.00001 0.00003 0.00000 0.00003 4.34166 R3 4.34178 0.00000 0.00003 0.00000 0.00003 4.34181 R4 4.21133 0.00000 0.00001 -0.00001 0.00000 4.21133 R5 3.96239 0.00000 -0.00001 0.00002 0.00000 3.96239 R6 4.34183 0.00000 0.00002 0.00000 0.00002 4.34185 R7 4.34164 0.00001 0.00003 0.00000 0.00003 4.34167 R8 4.21133 0.00000 0.00001 -0.00001 0.00000 4.21133 A1 1.90178 0.00000 -0.00002 -0.00002 -0.00004 1.90174 A2 1.90174 0.00000 -0.00002 -0.00002 -0.00004 1.90170 A3 2.14220 0.00000 0.00001 0.00000 0.00000 2.14221 A4 1.58352 0.00001 0.00006 0.00000 0.00006 1.58358 A5 1.92650 0.00000 -0.00001 0.00002 0.00001 1.92651 A6 1.92646 0.00000 -0.00001 0.00002 0.00001 1.92648 A7 1.90174 0.00000 -0.00002 -0.00002 -0.00004 1.90171 A8 1.90178 0.00000 -0.00002 -0.00002 -0.00004 1.90175 A9 2.14221 0.00000 0.00001 -0.00001 0.00000 2.14221 A10 1.58351 0.00001 0.00006 0.00000 0.00006 1.58357 A11 1.92646 0.00000 -0.00001 0.00002 0.00001 1.92647 A12 1.92649 0.00000 -0.00001 0.00002 0.00001 1.92651 A13 1.55807 -0.00001 -0.00006 0.00000 -0.00006 1.55801 A14 1.55808 -0.00001 -0.00006 0.00000 -0.00006 1.55802 D1 1.92603 0.00000 0.00000 -0.00002 -0.00002 1.92601 D2 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D3 -1.95670 -0.00001 -0.00001 -0.00002 -0.00004 -1.95674 D4 -1.92607 0.00000 0.00000 0.00002 0.00002 -1.92605 D5 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D6 1.95674 0.00001 0.00001 0.00002 0.00004 1.95677 D7 1.92644 0.00000 0.00000 -0.00002 -0.00003 1.92641 D8 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D9 -1.95635 -0.00001 -0.00002 -0.00003 -0.00004 -1.95640 D10 -1.92640 0.00000 0.00000 0.00002 0.00003 -1.92638 D11 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D12 1.95632 0.00001 0.00002 0.00003 0.00004 1.95636 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.700479D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0968 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2975 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2976 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2285 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0968 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2976 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2975 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2285 -DE/DX = 0.0 ! ! A1 A(4,1,5) 108.9637 -DE/DX = 0.0 ! ! A2 A(4,1,6) 108.9617 -DE/DX = 0.0 ! ! A3 A(4,1,8) 122.7391 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.7293 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.3804 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.3783 -DE/DX = 0.0 ! ! A7 A(3,2,5) 108.9619 -DE/DX = 0.0 ! ! A8 A(3,2,6) 108.9642 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.7396 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.7286 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.3778 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.3799 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.2707 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.2714 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) 110.3536 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) -0.0106 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -112.1109 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -110.3555 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0106 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 112.1128 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 110.3769 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0106 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) -112.0908 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -110.3748 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) -0.0106 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) 112.0888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.763065 1.649730 0.016329 2 13 0 0.519814 -0.632906 -0.016902 3 17 0 1.219194 -1.332356 1.831942 4 17 0 -2.462094 2.348827 -1.832783 5 17 0 -1.777674 -0.647661 -0.000100 6 17 0 0.534400 1.664482 -0.000049 7 35 0 1.286531 -1.399603 -1.963875 8 35 0 -2.530162 2.416813 1.963001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228478 0.000000 3 Cl 4.591640 2.096804 0.000000 4 Cl 2.096806 4.591289 6.366569 0.000000 5 Cl 2.297496 2.297597 3.578603 3.578561 0.000000 6 Cl 2.297571 2.297496 3.578571 3.578578 3.269815 7 Br 4.745490 2.228538 3.797009 5.302839 3.716340 8 Br 2.228539 4.745857 5.303877 3.797003 3.716315 6 7 8 6 Cl 0.000000 7 Br 3.716306 0.000000 8 Br 3.716330 6.674768 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 1.499390 -0.597818 -0.000036 2 13 0 -1.499475 0.597956 0.000038 3 17 0 -1.712008 2.683961 -0.000019 4 17 0 1.711361 -2.683882 0.000020 5 17 0 0.000066 0.000248 -1.634915 6 17 0 0.000024 0.000278 1.634900 7 35 0 -3.242163 -0.791079 -0.000003 8 35 0 3.242465 0.790734 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255849 0.2325349 0.1938308 ********************************************************************** 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 -- -482.92852-482.92842-101.60399-101.60398-101.55032 Alpha occ. eigenvalues -- -101.55031 -61.89142 -61.89047 -56.40783 -56.40781 Alpha occ. eigenvalues -- -56.40605 -56.40597 -56.40596 -56.40594 -56.16933 Alpha occ. eigenvalues -- -56.16932 -9.52437 -9.52435 -9.46894 -9.46893 Alpha occ. eigenvalues -- -8.60041 -8.60012 -7.28311 -7.28308 -7.28237 Alpha occ. eigenvalues -- -7.28236 -7.27886 -7.27883 -7.22931 -7.22930 Alpha occ. eigenvalues -- -7.22468 -7.22468 -7.22449 -7.22448 -6.54927 Alpha occ. eigenvalues -- -6.54927 -6.54265 -6.54265 -6.54240 -6.54240 Alpha occ. eigenvalues -- -4.24705 -4.24705 -2.80159 -2.80159 -2.80081 Alpha occ. eigenvalues -- -2.80077 -2.79892 -2.79891 -2.66575 -2.66575 Alpha occ. eigenvalues -- -2.66378 -2.66378 -2.66358 -2.66358 -2.65830 Alpha occ. eigenvalues -- -2.65830 -2.65829 -2.65829 -0.90341 -0.88085 Alpha occ. eigenvalues -- -0.83152 -0.82965 -0.78315 -0.78214 -0.50474 Alpha occ. eigenvalues -- -0.50283 -0.45693 -0.42797 -0.42517 -0.40690 Alpha occ. eigenvalues -- -0.40372 -0.39506 -0.38835 -0.36982 -0.35121 Alpha occ. eigenvalues -- -0.34810 -0.34451 -0.34235 -0.32553 -0.31978 Alpha occ. eigenvalues -- -0.31972 -0.31762 Alpha virt. eigenvalues -- -0.05286 -0.03703 -0.02562 0.01779 0.02228 Alpha virt. eigenvalues -- 0.03209 0.03654 0.05695 0.08164 0.11844 Alpha virt. eigenvalues -- 0.12709 0.14901 0.15201 0.16797 0.17983 Alpha virt. eigenvalues -- 0.19321 0.26130 0.29495 0.29695 0.31338 Alpha virt. eigenvalues -- 0.31442 0.33151 0.33778 0.37020 0.37254 Alpha virt. eigenvalues -- 0.38291 0.39164 0.41090 0.42616 0.43975 Alpha virt. eigenvalues -- 0.44057 0.44175 0.44407 0.45650 0.46712 Alpha virt. eigenvalues -- 0.48425 0.50103 0.51970 0.52967 0.53443 Alpha virt. eigenvalues -- 0.53999 0.54813 0.54851 0.55707 0.57167 Alpha virt. eigenvalues -- 0.57750 0.58173 0.61008 0.61856 0.64348 Alpha virt. eigenvalues -- 0.64737 0.64996 0.65798 0.66292 0.67651 Alpha virt. eigenvalues -- 0.70553 0.71287 0.75543 0.80407 0.82442 Alpha virt. eigenvalues -- 0.85010 0.85299 0.85751 0.86492 0.86716 Alpha virt. eigenvalues -- 0.89138 0.91488 0.91721 0.95303 0.96074 Alpha virt. eigenvalues -- 0.96507 0.97381 1.00317 1.02798 1.09690 Alpha virt. eigenvalues -- 1.09726 1.10329 1.15212 1.25948 1.26504 Alpha virt. eigenvalues -- 1.67591 1.72990 2.04454 2.05014 4.20686 Alpha virt. eigenvalues -- 4.24353 4.26281 4.28554 8.73597 8.79116 Alpha virt. eigenvalues -- 75.73862 76.80195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273424 -0.033293 -0.003717 0.414148 0.197185 0.197152 2 Al -0.033293 11.273425 0.414150 -0.003717 0.197146 0.197184 3 Cl -0.003717 0.414150 16.841105 -0.000004 -0.019331 -0.019333 4 Cl 0.414148 -0.003717 -0.000004 16.841113 -0.019334 -0.019332 5 Cl 0.197185 0.197146 -0.019331 -0.019334 16.891243 -0.048692 6 Cl 0.197152 0.197184 -0.019333 -0.019332 -0.048692 16.891228 7 Br -0.003976 0.465863 -0.017495 -0.000013 -0.019464 -0.019465 8 Br 0.465865 -0.003975 -0.000013 -0.017495 -0.019464 -0.019463 7 8 1 Al -0.003976 0.465865 2 Al 0.465863 -0.003975 3 Cl -0.017495 -0.000013 4 Cl -0.000013 -0.017495 5 Cl -0.019464 -0.019464 6 Cl -0.019465 -0.019463 7 Br 34.733115 -0.000002 8 Br -0.000002 34.733115 Mulliken charges: 1 1 Al 0.493211 2 Al 0.493217 3 Cl -0.195363 4 Cl -0.195367 5 Cl -0.159290 6 Cl -0.159279 7 Br -0.138563 8 Br -0.138566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493211 2 Al 0.493217 3 Cl -0.195363 4 Cl -0.195367 5 Cl -0.159290 6 Cl -0.159279 7 Br -0.138563 8 Br -0.138566 Electronic spatial extent (au): = 4837.9447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.4825 YY= -120.1053 ZZ= -108.9150 XY= 3.2238 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3149 YY= -4.9377 ZZ= 6.2526 XY= 3.2238 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0107 YYY= -0.0108 ZZZ= 0.0004 XYY= 0.0037 XXY= -0.0057 XXZ= 0.0000 XZZ= 0.0025 YZZ= -0.0024 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207.1769 YYYY= -1451.6004 ZZZZ= -524.0221 XXXY= 186.2615 XXXZ= 0.0009 YYYX= 177.3551 YYYZ= -0.0003 ZZZX= 0.0012 ZZZY= 0.0004 XXYY= -780.2133 XXZZ= -614.1795 YYZZ= -328.4012 XXYZ= 0.0017 YYXZ= 0.0005 ZZXY= 39.4785 N-N= 1.673686065277D+03 E-N=-2.114351491433D+04 KE= 7.430279917041D+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,-1.7630650899,1.649729919,0.01 63290396|Al,0.519813697,-0.6329063218,-0.0169023398|Cl,1.2191938204,-1 .332355778,1.8319420547|Cl,-2.4620942356,2.3488267169,-1.8327834442|Cl ,-1.7776742999,-0.6476605927,-0.0000996054|Cl,0.5344001544,1.664482014 3,-0.0000491386|Br,1.2865307227,-1.399602941,-1.9638745793|Br,-2.53016 23391,2.4168129833,1.963000933||Version=EM64W-G09RevD.01|State=1-A|HF= -7469.537618|RMSD=2.351e-009|RMSF=4.560e-006|Dipole=0.0000144,0.000016 4,0.0001316|Quadrupole=0.7989003,0.7987515,-1.5976518,3.8498412,-1.874 8274,1.8749173|PG=C01 [X(Al2Br2Cl4)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 13 minutes 44.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 16:10:21 2018.