Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4872. 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 04-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.ch k Default route: MaxDisk=10GB --------------------------------------------------------- # opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine --------------------------------------------------------- 1/7=10,14=-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=6,6=3,11=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; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=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; 1/7=10,14=-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; --------------------- isomer 3 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.01644 2.24811 -0.00027 Br 0.52685 0.70492 0. Al -1.01639 0.70492 0. Al 0.52679 2.24811 0. Cl -1.88271 -0.16175 -1.87509 Cl -1.88271 -0.1611 1.8754 Cl 1.39278 3.11446 1.8754 Br 1.45147 3.17247 -2.00066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(2,3) 1.5432 estimate D2E/DX2 ! ! R4 R(2,4) 1.5432 estimate D2E/DX2 ! ! R5 R(3,5) 2.24 estimate D2E/DX2 ! ! R6 R(3,6) 2.24 estimate D2E/DX2 ! ! R7 R(4,7) 2.24 estimate D2E/DX2 ! ! R8 R(4,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A3 A(1,3,2) 90.0016 estimate D2E/DX2 ! ! A4 A(1,3,5) 112.7523 estimate D2E/DX2 ! ! A5 A(1,3,6) 112.7523 estimate D2E/DX2 ! ! A6 A(2,3,5) 112.7523 estimate D2E/DX2 ! ! A7 A(2,3,6) 112.7523 estimate D2E/DX2 ! ! A8 A(5,3,6) 113.6836 estimate D2E/DX2 ! ! A9 A(1,4,2) 90.0022 estimate D2E/DX2 ! ! A10 A(1,4,7) 112.7523 estimate D2E/DX2 ! ! A11 A(1,4,8) 112.7523 estimate D2E/DX2 ! ! A12 A(2,4,7) 112.7523 estimate D2E/DX2 ! ! A13 A(2,4,8) 112.7523 estimate D2E/DX2 ! ! A14 A(7,4,8) 113.6834 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(4,1,3,5) -114.8064 estimate D2E/DX2 ! ! D3 D(4,1,3,6) 114.7863 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(3,1,4,7) -114.7865 estimate D2E/DX2 ! ! D6 D(3,1,4,8) 114.8066 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(4,2,3,5) 114.8064 estimate D2E/DX2 ! ! D9 D(4,2,3,6) -114.7863 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(3,2,4,7) 114.7865 estimate D2E/DX2 ! ! D12 D(3,2,4,8) -114.8066 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 17 0 -1.016436 2.248105 -0.000270 2 35 0 0.526854 0.704918 0.000000 3 13 0 -1.016393 0.704918 0.000000 4 13 0 0.526793 2.248108 0.000000 5 17 0 -1.882711 -0.161751 -1.875094 6 17 0 -1.882711 -0.161095 1.875398 7 17 0 1.392777 3.114457 1.875396 8 35 0 1.451467 3.172471 -2.000657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 2.182469 0.000000 3 Al 1.543187 1.543247 0.000000 4 Al 1.543229 1.543190 2.182397 0.000000 5 Cl 3.173768 3.173814 2.240000 3.889615 0.000000 6 Cl 3.173768 3.173814 2.240000 3.889355 3.750492 7 Cl 3.173799 3.173769 3.889356 2.240000 5.960582 8 Br 3.308557 3.308528 4.022659 2.390000 4.716942 6 7 8 6 Cl 0.000000 7 Cl 4.632284 0.000000 8 Br 6.103540 3.876932 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.320282 0.105371 -1.216855 2 35 0 -0.351212 0.128596 0.965272 3 13 0 -1.352909 -0.277987 -0.136048 4 13 0 0.681308 0.512202 -0.115554 5 17 0 -1.816484 -2.469429 -0.119318 6 17 0 -3.173419 1.026530 -0.175760 7 17 0 1.144343 2.703758 -0.132301 8 35 0 2.624073 -0.879188 -0.073191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7161228 0.4009615 0.2957481 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 171.7232176981 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1144. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.91D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -88.6283056934 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 3.4749 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.33389 -1.07419 -0.84864 -0.83617 -0.83157 Alpha occ. eigenvalues -- -0.79383 -0.72619 -0.68424 -0.64903 -0.64285 Alpha occ. eigenvalues -- -0.53760 -0.46228 -0.44275 -0.41638 -0.40789 Alpha occ. eigenvalues -- -0.37164 -0.36274 -0.35855 -0.35041 -0.34833 Alpha occ. eigenvalues -- -0.34508 -0.34041 -0.32557 -0.32307 Alpha virt. eigenvalues -- -0.05917 -0.00936 -0.00636 -0.00543 0.03438 Alpha virt. eigenvalues -- 0.05676 0.05764 0.09330 0.10653 0.12343 Alpha virt. eigenvalues -- 0.14492 0.16493 0.28308 0.32615 0.39204 Alpha virt. eigenvalues -- 0.43440 0.48504 0.51332 0.53648 0.55411 Alpha virt. eigenvalues -- 0.60518 0.62151 0.69006 0.69766 0.72417 Alpha virt. eigenvalues -- 0.72881 0.75668 0.78032 0.80055 0.81084 Alpha virt. eigenvalues -- 0.81786 0.83520 7.37304 7.51792 8.33918 Alpha virt. eigenvalues -- 9.15478 9.65539 12.69412 19.22733 19.89957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.863511 -0.803653 0.033299 -0.054144 -0.049532 -0.050140 2 Br -0.803653 7.250369 0.250115 0.159563 -0.058104 -0.060213 3 Al 0.033299 0.250115 3.133362 -1.417886 0.406845 0.418724 4 Al -0.054144 0.159563 -1.417886 3.280335 -0.028134 -0.035485 5 Cl -0.049532 -0.058104 0.406845 -0.028134 7.011591 -0.014545 6 Cl -0.050140 -0.060213 0.418724 -0.035485 -0.014545 7.010420 7 Cl -0.049485 -0.058454 -0.035838 0.419511 -0.000022 0.000100 8 Br -0.055312 -0.064951 -0.047068 0.477062 0.000101 -0.000052 7 8 1 Cl -0.049485 -0.055312 2 Br -0.058454 -0.064951 3 Al -0.035838 -0.047068 4 Al 0.419511 0.477062 5 Cl -0.000022 0.000101 6 Cl 0.000100 -0.000052 7 Cl 7.005568 -0.017901 8 Br -0.017901 6.916041 Mulliken charges: 1 1 Cl 0.165456 2 Br 0.385328 3 Al 0.258447 4 Al 0.199178 5 Cl -0.268200 6 Cl -0.268809 7 Cl -0.263479 8 Br -0.207921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.165456 2 Br 0.385328 3 Al 0.258447 4 Al 0.199178 5 Cl -0.268200 6 Cl -0.268809 7 Cl -0.263479 8 Br -0.207921 Electronic spatial extent (au): = 1266.3319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3342 Y= -0.1620 Z= 0.5644 Tot= 0.6756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.6799 YY= -117.0327 ZZ= -96.8793 XY= -3.2713 XZ= -0.5137 YZ= 0.2401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8159 YY= -5.1688 ZZ= 14.9847 XY= -3.2713 XZ= -0.5137 YZ= 0.2401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.3032 YYY= -27.8460 ZZZ= 28.7327 XYY= 27.6635 XXY= -10.8836 XXZ= 13.3745 XZZ= 20.2376 YZZ= -6.7617 YYZ= 12.2923 XYZ= 0.2456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2236.5601 YYYY= -1400.9470 ZZZZ= -320.1993 XXXY= -64.2184 XXXZ= -23.2290 YYYX= -134.6822 YYYZ= 6.8515 ZZZX= -16.1827 ZZZY= 5.8799 XXYY= -609.4601 XXZZ= -390.1446 YYZZ= -270.9154 XXYZ= 2.9835 YYXZ= -6.3403 ZZXY= -21.7015 N-N= 1.717232176981D+02 E-N=-5.177960427580D+02 KE= 3.581105234267D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1144. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.888032217 0.885497015 0.001060040 2 35 1.163816508 -1.166172790 0.001305564 3 13 -1.028574944 -0.756981294 -0.000003441 4 13 0.756410543 1.028225476 0.002166377 5 17 -0.001052117 0.002269711 0.009720108 6 17 -0.001377449 0.001942559 -0.009327081 7 17 -0.002218924 0.001113108 -0.008884402 8 35 0.001028599 0.004106215 0.003962835 ------------------------------------------------------------------- Cartesian Forces: Max 1.166172790 RMS 0.560797249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.074546252 RMS 0.333423459 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 0.10826 0.16073 0.17088 0.17088 Eigenvalues --- 0.17088 0.18517 0.18561 0.18605 0.18665 Eigenvalues --- 0.19638 0.19945 0.20380 0.25000 1.17112 Eigenvalues --- 1.20884 2.56198 2.61278 RFO step: Lambda=-1.26532298D+00 EMin= 8.88201649D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.04843967 RMS(Int)= 0.00080047 Iteration 2 RMS(Cart)= 0.00107209 RMS(Int)= 0.00047482 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00047481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.84440 0.00000 0.09336 0.09278 3.00898 R2 2.91628 0.84632 0.00000 0.09362 0.09304 3.00932 R3 2.91631 1.07271 0.00000 0.18410 0.18466 3.10098 R4 2.91621 1.07455 0.00000 0.18444 0.18500 3.10121 R5 4.23299 -0.00861 0.00000 -0.00269 -0.00269 4.23029 R6 4.23299 -0.00803 0.00000 -0.00251 -0.00251 4.23048 R7 4.23299 -0.00787 0.00000 -0.00246 -0.00246 4.23053 R8 4.51645 -0.00133 0.00000 -0.00044 -0.00044 4.51600 A1 1.57077 -0.00497 0.00000 0.00628 0.00452 1.57529 A2 1.57076 -0.16151 0.00000 -0.05598 -0.05417 1.51659 A3 1.57082 0.08388 0.00000 0.02495 0.02492 1.59575 A4 1.96790 -0.01854 0.00000 -0.00544 -0.00547 1.96243 A5 1.96790 -0.01891 0.00000 -0.00554 -0.00557 1.96233 A6 1.96790 -0.01145 0.00000 -0.00321 -0.00322 1.96468 A7 1.96790 -0.01179 0.00000 -0.00331 -0.00332 1.96458 A8 1.98415 -0.00753 0.00000 -0.00267 -0.00272 1.98143 A9 1.57083 0.08259 0.00000 0.02475 0.02472 1.59556 A10 1.96790 -0.01945 0.00000 -0.00576 -0.00579 1.96211 A11 1.96790 -0.01716 0.00000 -0.00505 -0.00509 1.96281 A12 1.96790 -0.01231 0.00000 -0.00352 -0.00352 1.96437 A13 1.96790 -0.01014 0.00000 -0.00285 -0.00285 1.96504 A14 1.98415 -0.00796 0.00000 -0.00279 -0.00284 1.98131 D1 -0.00017 0.00058 0.00000 0.00018 0.00018 0.00001 D2 -2.00375 -0.02197 0.00000 -0.00676 -0.00672 -2.01047 D3 2.00340 0.02268 0.00000 0.00698 0.00695 2.01035 D4 0.00017 -0.00058 0.00000 -0.00018 -0.00018 -0.00001 D5 -2.00340 -0.02140 0.00000 -0.00662 -0.00658 -2.00999 D6 2.00375 0.02309 0.00000 0.00714 0.00711 2.01087 D7 0.00017 -0.00059 0.00000 -0.00018 -0.00018 -0.00001 D8 2.00375 0.01551 0.00000 0.00473 0.00473 2.00848 D9 -2.00340 -0.01623 0.00000 -0.00496 -0.00496 -2.00836 D10 -0.00017 0.00059 0.00000 0.00018 0.00018 0.00001 D11 2.00340 0.01493 0.00000 0.00459 0.00458 2.00799 D12 -2.00375 -0.01670 0.00000 -0.00514 -0.00514 -2.00890 Item Value Threshold Converged? Maximum Force 1.074546 0.000015 NO RMS Force 0.333423 0.000010 NO Maximum Displacement 0.137513 0.000060 NO RMS Displacement 0.047909 0.000040 NO Predicted change in Energy=-4.978889D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.037594 2.269247 -0.000530 2 35 0 0.598998 0.632149 0.000450 3 13 0 -1.041356 0.676966 0.000252 4 13 0 0.554868 2.272644 -0.000373 5 17 0 -1.923886 -0.176329 -1.871712 6 17 0 -1.924111 -0.174313 1.873142 7 17 0 1.406650 3.155338 1.872349 8 35 0 1.466071 3.214428 -1.998806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 2.314848 0.000000 3 Al 1.592286 1.640967 0.000000 4 Al 1.592465 1.641089 2.257016 0.000000 5 Cl 3.204322 3.244006 2.238575 3.955199 0.000000 6 Cl 3.204301 3.243985 2.238671 3.955123 3.744854 7 Cl 3.204241 3.243884 3.954720 2.238698 6.017513 8 Br 3.339882 3.378906 4.089272 2.389766 4.796374 6 7 8 6 Cl 0.000000 7 Cl 4.709623 0.000000 8 Br 6.161890 3.872062 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.317271 0.105114 -1.257235 2 35 0 -0.358045 0.138542 1.057012 3 13 0 -1.396760 -0.266154 -0.147173 4 13 0 0.722849 0.508891 -0.120987 5 17 0 -1.906136 -2.446006 -0.145943 6 17 0 -3.190920 1.070792 -0.219375 7 17 0 1.231805 2.688528 -0.164763 8 35 0 2.639865 -0.917652 -0.089285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6951001 0.3844372 0.2896002 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 168.2451602030 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.35D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000839 0.000490 0.009041 Ang= 1.04 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -89.1180000449 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 3.5218 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.712159973 0.710243995 0.000794031 2 35 0.833467461 -0.835794633 0.001651716 3 13 -0.736779752 -0.617121024 0.000281022 4 13 0.616685087 0.735938301 0.001341462 5 17 0.000470312 0.002459583 0.009512881 6 17 0.000186697 0.002187827 -0.009220440 7 17 -0.002412934 -0.000415435 -0.008705628 8 35 0.000543102 0.002501387 0.004344956 ------------------------------------------------------------------- Cartesian Forces: Max 0.835794633 RMS 0.420848673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.771740476 RMS 0.249929448 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= -4.90D-01 DEPred=-4.98D-01 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0129D-01 Trust test= 9.84D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05960086 RMS(Int)= 0.03924259 Iteration 2 RMS(Cart)= 0.03871417 RMS(Int)= 0.00257296 Iteration 3 RMS(Cart)= 0.00067549 RMS(Int)= 0.00254575 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00254575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00898 0.67791 0.18557 0.00000 0.18274 3.19172 R2 3.00932 0.67954 0.18609 0.00000 0.18326 3.19259 R3 3.10098 0.77017 0.36933 0.00000 0.37192 3.47290 R4 3.10121 0.77174 0.37000 0.00000 0.37260 3.47381 R5 4.23029 -0.00908 -0.00539 0.00000 -0.00539 4.22491 R6 4.23048 -0.00862 -0.00502 0.00000 -0.00502 4.22545 R7 4.23053 -0.00836 -0.00492 0.00000 -0.00492 4.22561 R8 4.51600 -0.00244 -0.00088 0.00000 -0.00088 4.51512 A1 1.57529 -0.03048 0.00904 0.00000 -0.00033 1.57496 A2 1.51659 -0.07242 -0.10834 0.00000 -0.09823 1.41836 A3 1.59575 0.05197 0.04985 0.00000 0.04947 1.64522 A4 1.96243 -0.01120 -0.01094 0.00000 -0.01109 1.95134 A5 1.96233 -0.01154 -0.01115 0.00000 -0.01129 1.95104 A6 1.96468 -0.00670 -0.00643 0.00000 -0.00641 1.95827 A7 1.96458 -0.00703 -0.00663 0.00000 -0.00663 1.95795 A8 1.98143 -0.00608 -0.00544 0.00000 -0.00575 1.97569 A9 1.59556 0.05093 0.04945 0.00000 0.04909 1.64464 A10 1.96211 -0.01210 -0.01158 0.00000 -0.01169 1.95042 A11 1.96281 -0.00992 -0.01017 0.00000 -0.01035 1.95246 A12 1.96437 -0.00758 -0.00705 0.00000 -0.00703 1.95735 A13 1.96504 -0.00542 -0.00571 0.00000 -0.00572 1.95932 A14 1.98131 -0.00653 -0.00568 0.00000 -0.00599 1.97532 D1 0.00001 0.00057 0.00037 0.00000 0.00039 0.00040 D2 -2.01047 -0.01387 -0.01345 0.00000 -0.01321 -2.02368 D3 2.01035 0.01456 0.01391 0.00000 0.01369 2.02404 D4 -0.00001 -0.00057 -0.00037 0.00000 -0.00039 -0.00040 D5 -2.00999 -0.01332 -0.01317 0.00000 -0.01294 -2.02293 D6 2.01087 0.01512 0.01423 0.00000 0.01402 2.02488 D7 -0.00001 -0.00055 -0.00037 0.00000 -0.00037 -0.00037 D8 2.00848 0.01003 0.00946 0.00000 0.00943 2.01791 D9 -2.00836 -0.01068 -0.00992 0.00000 -0.00988 -2.01824 D10 0.00001 0.00055 0.00037 0.00000 0.00037 0.00037 D11 2.00799 0.00943 0.00917 0.00000 0.00911 2.01710 D12 -2.00890 -0.01127 -0.01029 0.00000 -0.01028 -2.01917 Item Value Threshold Converged? Maximum Force 0.771740 0.000015 NO RMS Force 0.249929 0.000010 NO Maximum Displacement 0.275494 0.000060 NO RMS Displacement 0.092613 0.000040 NO Predicted change in Energy=-5.378229D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.084821 2.316402 -0.001013 2 35 0 0.743473 0.486364 0.001507 3 13 0 -1.088882 0.627422 0.000759 4 13 0 0.604621 2.319373 -0.001145 5 17 0 -1.999303 -0.202748 -1.864829 6 17 0 -1.999924 -0.198313 1.868357 7 17 0 1.431791 3.230147 1.866045 8 35 0 1.492683 3.291484 -1.994908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 2.586833 0.000000 3 Al 1.688986 1.837777 0.000000 4 Al 1.689444 1.838262 2.393879 0.000000 5 Cl 3.264384 3.388349 2.235725 4.076130 0.000000 6 Cl 3.264315 3.388236 2.236013 4.076449 3.733189 7 Cl 3.264073 3.388013 4.075202 2.236094 6.121814 8 Br 3.401460 3.523590 4.212410 2.389299 4.941715 6 7 8 6 Cl 0.000000 7 Cl 4.850878 0.000000 8 Br 6.269115 3.861920 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.310837 0.099406 -1.345465 2 35 0 -0.373396 0.160201 1.239897 3 13 0 -1.475737 -0.247848 -0.172819 4 13 0 0.797280 0.502257 -0.135502 5 17 0 -2.057753 -2.406382 -0.194153 6 17 0 -3.225749 1.137633 -0.305694 7 17 0 1.379733 2.659090 -0.230043 8 35 0 2.672489 -0.978287 -0.117348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6529188 0.3545230 0.2787425 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 162.0364977779 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1139. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.56D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.002455 0.001162 0.014244 Ang= 1.66 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -89.7434334456 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 3.5963 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1139. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.459420348 0.458161473 0.000519641 2 35 0.412855713 -0.415000140 0.001618329 3 13 -0.382905619 -0.427468852 0.000602049 4 13 0.427059172 0.381893020 0.000436050 5 17 0.002824336 0.002764028 0.008597354 6 17 0.002648680 0.002595764 -0.008499426 7 17 -0.002703115 -0.002764485 -0.007828813 8 35 -0.000358820 -0.000180807 0.004554815 ------------------------------------------------------------------- Cartesian Forces: Max 0.459420348 RMS 0.243370278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.448652126 RMS 0.144202306 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 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68305. Iteration 1 RMS(Cart)= 0.06157342 RMS(Int)= 0.10453433 Iteration 2 RMS(Cart)= 0.05430122 RMS(Int)= 0.04829576 Iteration 3 RMS(Cart)= 0.04426054 RMS(Int)= 0.00602468 Iteration 4 RMS(Cart)= 0.00059777 RMS(Int)= 0.00601619 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00601619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19172 0.44742 0.30756 0.00000 0.30186 3.49358 R2 3.19259 0.44865 0.30844 0.00000 0.30276 3.49535 R3 3.47290 0.38898 0.62596 0.00000 0.63079 4.10369 R4 3.47381 0.39041 0.62711 0.00000 0.63197 4.10578 R5 4.22491 -0.00935 -0.00906 0.00000 -0.00906 4.21585 R6 4.22545 -0.00914 -0.00845 0.00000 -0.00845 4.21700 R7 4.22561 -0.00866 -0.00828 0.00000 -0.00828 4.21732 R8 4.51512 -0.00401 -0.00149 0.00000 -0.00149 4.51363 A1 1.57496 -0.03087 -0.00056 0.00000 -0.02254 1.55242 A2 1.41836 0.02195 -0.16532 0.00000 -0.14029 1.27807 A3 1.64522 0.00486 0.08327 0.00000 0.08173 1.72695 A4 1.95134 -0.00025 -0.01867 0.00000 -0.01899 1.93234 A5 1.95104 -0.00055 -0.01900 0.00000 -0.01931 1.93173 A6 1.95827 0.00023 -0.01079 0.00000 -0.01067 1.94760 A7 1.95795 -0.00006 -0.01116 0.00000 -0.01107 1.94688 A8 1.97569 -0.00294 -0.00967 0.00000 -0.01059 1.96510 A9 1.64464 0.00406 0.08262 0.00000 0.08110 1.72575 A10 1.95042 -0.00106 -0.01968 0.00000 -0.01992 1.93050 A11 1.95246 0.00085 -0.01743 0.00000 -0.01784 1.93462 A12 1.95735 -0.00060 -0.01183 0.00000 -0.01167 1.94567 A13 1.95932 0.00139 -0.00963 0.00000 -0.00960 1.94973 A14 1.97532 -0.00336 -0.01008 0.00000 -0.01098 1.96434 D1 0.00040 0.00050 0.00066 0.00000 0.00073 0.00114 D2 -2.02368 -0.00202 -0.02223 0.00000 -0.02146 -2.04514 D3 2.02404 0.00261 0.02304 0.00000 0.02232 2.04636 D4 -0.00040 -0.00050 -0.00066 0.00000 -0.00073 -0.00113 D5 -2.02293 -0.00149 -0.02178 0.00000 -0.02102 -2.04395 D6 2.02488 0.00324 0.02359 0.00000 0.02290 2.04778 D7 -0.00037 -0.00048 -0.00062 0.00000 -0.00063 -0.00101 D8 2.01791 0.00168 0.01587 0.00000 0.01572 2.03364 D9 -2.01824 -0.00221 -0.01662 0.00000 -0.01645 -2.03468 D10 0.00037 0.00048 0.00062 0.00000 0.00063 0.00101 D11 2.01710 0.00111 0.01533 0.00000 0.01512 2.03221 D12 -2.01917 -0.00285 -0.01730 0.00000 -0.01722 -2.03639 Item Value Threshold Converged? Maximum Force 0.448652 0.000015 NO RMS Force 0.144202 0.000010 NO Maximum Displacement 0.463560 0.000060 NO RMS Displacement 0.148487 0.000040 NO Predicted change in Energy=-2.205392D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.177526 2.408900 -0.001737 2 35 0 0.986419 0.241059 0.003668 3 13 0 -1.161571 0.560248 0.001598 4 13 0 0.672043 2.390870 -0.002516 5 17 0 -2.108659 -0.240433 -1.852851 6 17 0 -2.109781 -0.232679 1.859536 7 17 0 1.467651 3.338414 1.854822 8 35 0 1.531065 3.403752 -1.987746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.063041 0.000000 3 Al 1.848724 2.171577 0.000000 4 Al 1.849657 2.172684 2.591010 0.000000 5 Cl 3.363420 3.641154 2.230929 4.252034 0.000000 6 Cl 3.363239 3.640759 2.231540 4.253092 3.712396 7 Cl 3.362703 3.640325 4.250348 2.231712 6.272558 8 Br 3.502917 3.776903 4.392413 2.388512 5.152268 6 7 8 6 Cl 0.000000 7 Cl 5.054775 0.000000 8 Br 6.425027 3.843647 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.297330 0.069781 -1.513987 2 35 0 -0.404382 0.211560 1.543898 3 13 0 -1.586607 -0.229917 -0.223357 4 13 0 0.901789 0.490053 -0.169845 5 17 0 -2.253933 -2.358482 -0.253892 6 17 0 -3.281391 1.203242 -0.454731 7 17 0 1.572265 2.611017 -0.350155 8 35 0 2.728075 -1.049167 -0.148224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5829242 0.3121107 0.2638899 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 153.3451534363 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1133. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 6.44D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.008180 0.002634 0.016341 Ang= 2.12 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.2150866202 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 3.6777 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1133. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.223817580 0.222858493 0.000415824 2 35 0.101994174 -0.103613818 0.000925056 3 13 -0.130295414 -0.246334992 0.000723269 4 13 0.245933368 0.129689704 -0.000217994 5 17 0.005578390 0.003309619 0.006806671 6 17 0.005557046 0.003250406 -0.006917361 7 17 -0.003216209 -0.005479451 -0.006103258 8 35 -0.001733775 -0.003679962 0.004367794 ------------------------------------------------------------------- Cartesian Forces: Max 0.246334992 RMS 0.107267551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.233344132 RMS 0.063701195 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 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00115. Iteration 1 RMS(Cart)= 0.06118706 RMS(Int)= 0.10630732 Iteration 2 RMS(Cart)= 0.05029462 RMS(Int)= 0.05192395 Iteration 3 RMS(Cart)= 0.04343082 RMS(Int)= 0.00563517 Iteration 4 RMS(Cart)= 0.00116091 RMS(Int)= 0.00541951 Iteration 5 RMS(Cart)= 0.00000666 RMS(Int)= 0.00541951 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00541951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49358 0.23238 0.30221 0.00000 0.29784 3.79142 R2 3.49535 0.23334 0.30311 0.00000 0.29875 3.79409 R3 4.10369 0.10727 0.63151 0.00000 0.63499 4.73868 R4 4.10578 0.10866 0.63269 0.00000 0.63619 4.74197 R5 4.21585 -0.00921 -0.00907 0.00000 -0.00907 4.20677 R6 4.21700 -0.00928 -0.00846 0.00000 -0.00846 4.20854 R7 4.21732 -0.00855 -0.00829 0.00000 -0.00829 4.20903 R8 4.51363 -0.00581 -0.00149 0.00000 -0.00149 4.51214 A1 1.55242 -0.00055 -0.02257 0.00000 -0.04215 1.51027 A2 1.27807 0.05953 -0.14045 0.00000 -0.11722 1.16085 A3 1.72695 -0.02917 0.08182 0.00000 0.07999 1.80693 A4 1.93234 0.00790 -0.01901 0.00000 -0.01940 1.91294 A5 1.93173 0.00766 -0.01933 0.00000 -0.01971 1.91202 A6 1.94760 0.00416 -0.01068 0.00000 -0.01058 1.93702 A7 1.94688 0.00388 -0.01109 0.00000 -0.01101 1.93586 A8 1.96510 0.00246 -0.01060 0.00000 -0.01169 1.95341 A9 1.72575 -0.02981 0.08120 0.00000 0.07938 1.80513 A10 1.93050 0.00728 -0.01994 0.00000 -0.02023 1.91027 A11 1.93462 0.00881 -0.01786 0.00000 -0.01836 1.91626 A12 1.94567 0.00351 -0.01169 0.00000 -0.01153 1.93415 A13 1.94973 0.00491 -0.00961 0.00000 -0.00962 1.94010 A14 1.96434 0.00219 -0.01099 0.00000 -0.01207 1.95227 D1 0.00114 0.00038 0.00073 0.00000 0.00080 0.00194 D2 -2.04514 0.00750 -0.02149 0.00000 -0.02059 -2.06573 D3 2.04636 -0.00712 0.02234 0.00000 0.02147 2.06783 D4 -0.00113 -0.00038 -0.00073 0.00000 -0.00080 -0.00193 D5 -2.04395 0.00795 -0.02104 0.00000 -0.02013 -2.06407 D6 2.04778 -0.00672 0.02293 0.00000 0.02211 2.06989 D7 -0.00101 -0.00036 -0.00064 0.00000 -0.00068 -0.00169 D8 2.03364 -0.00501 0.01574 0.00000 0.01559 2.04923 D9 -2.03468 0.00464 -0.01647 0.00000 -0.01629 -2.05098 D10 0.00101 0.00036 0.00064 0.00000 0.00067 0.00168 D11 2.03221 -0.00548 0.01513 0.00000 0.01491 2.04713 D12 -2.03639 0.00411 -0.01724 0.00000 -0.01716 -2.05355 Item Value Threshold Converged? Maximum Force 0.233344 0.000015 NO RMS Force 0.063701 0.000010 NO Maximum Displacement 0.463868 0.000060 NO RMS Displacement 0.142286 0.000040 NO Predicted change in Energy=-1.279061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.284250 2.515333 -0.002364 2 35 0 1.229373 -0.004410 0.006192 3 13 0 -1.224920 0.509882 0.002375 4 13 0 0.722534 2.453192 -0.003957 5 17 0 -2.200070 -0.270538 -1.840360 6 17 0 -2.201529 -0.260244 1.849790 7 17 0 1.496232 3.428660 1.842885 8 35 0 1.562269 3.498255 -1.979789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.559140 0.000000 3 Al 2.006334 2.507601 0.000000 4 Al 2.007747 2.509341 2.751194 0.000000 5 Cl 3.460929 3.904057 2.226128 4.396896 0.000000 6 Cl 3.460593 3.903255 2.227062 4.398779 3.690165 7 Cl 3.459796 3.902643 4.394475 2.227324 6.396328 8 Br 3.602640 4.040247 4.541780 2.387724 5.327141 6 7 8 6 Cl 0.000000 7 Cl 5.223170 0.000000 8 Br 6.554248 3.823878 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.277860 -0.017420 -1.702580 2 35 0 -0.443117 0.322564 1.836428 3 13 0 -1.673843 -0.230113 -0.277319 4 13 0 0.985813 0.471400 -0.220949 5 17 0 -2.399198 -2.334580 -0.250434 6 17 0 -3.329794 1.215615 -0.634392 7 17 0 1.718268 2.552432 -0.527198 8 35 0 2.781698 -1.099980 -0.138550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5164718 0.2775845 0.2522427 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 146.2781158858 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1126. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 9.74D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.021897 0.003808 0.010445 Ang= 2.81 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.3685416983 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 3.7244 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1126. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.105444136 0.104432092 0.000424254 2 35 -0.000583315 -0.000645496 0.000352284 3 13 -0.047280930 -0.144834791 0.000670022 4 13 0.144662084 0.047226871 -0.000654745 5 17 0.007531535 0.003765712 0.005197832 6 17 0.007592880 0.003762766 -0.005420916 7 17 -0.003680047 -0.007385796 -0.004595551 8 35 -0.002798072 -0.006321358 0.004026820 ------------------------------------------------------------------- Cartesian Forces: Max 0.144834791 RMS 0.053521374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120515188 RMS 0.032744801 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. Linear search step of 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00079. Iteration 1 RMS(Cart)= 0.06203710 RMS(Int)= 0.10748281 Iteration 2 RMS(Cart)= 0.04724526 RMS(Int)= 0.05446491 Iteration 3 RMS(Cart)= 0.04087380 RMS(Int)= 0.00609526 Iteration 4 RMS(Cart)= 0.00379035 RMS(Int)= 0.00373755 Iteration 5 RMS(Cart)= 0.00000955 RMS(Int)= 0.00373754 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00373754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79142 0.11957 0.29807 0.00000 0.29551 4.08693 R2 3.79409 0.12052 0.29898 0.00000 0.29642 4.09051 R3 4.73868 0.01266 0.63549 0.00000 0.63744 5.37612 R4 4.74197 0.01404 0.63669 0.00000 0.63864 5.38061 R5 4.20677 -0.00892 -0.00908 0.00000 -0.00908 4.19769 R6 4.20854 -0.00913 -0.00847 0.00000 -0.00847 4.20007 R7 4.20903 -0.00832 -0.00830 0.00000 -0.00830 4.20073 R8 4.51214 -0.00708 -0.00149 0.00000 -0.00149 4.51065 A1 1.51027 0.02051 -0.04218 0.00000 -0.05550 1.45477 A2 1.16085 0.05211 -0.11731 0.00000 -0.10097 1.05988 A3 1.80693 -0.03601 0.08005 0.00000 0.07854 1.88547 A4 1.91294 0.00984 -0.01942 0.00000 -0.01985 1.89310 A5 1.91202 0.00968 -0.01972 0.00000 -0.02015 1.89188 A6 1.93702 0.00339 -0.01059 0.00000 -0.01060 1.92642 A7 1.93586 0.00315 -0.01102 0.00000 -0.01104 1.92483 A8 1.95341 0.00720 -0.01170 0.00000 -0.01274 1.94067 A9 1.80513 -0.03662 0.07944 0.00000 0.07793 1.88306 A10 1.91027 0.00937 -0.02025 0.00000 -0.02058 1.88968 A11 1.91626 0.01068 -0.01837 0.00000 -0.01891 1.89735 A12 1.93415 0.00296 -0.01153 0.00000 -0.01146 1.92269 A13 1.94010 0.00378 -0.00963 0.00000 -0.00975 1.93036 A14 1.95227 0.00707 -0.01208 0.00000 -0.01310 1.93917 D1 0.00194 0.00027 0.00080 0.00000 0.00085 0.00279 D2 -2.06573 0.01103 -0.02061 0.00000 -0.01980 -2.08553 D3 2.06783 -0.01078 0.02149 0.00000 0.02069 2.08852 D4 -0.00193 -0.00027 -0.00080 0.00000 -0.00085 -0.00279 D5 -2.06407 0.01135 -0.02015 0.00000 -0.01931 -2.08338 D6 2.06989 -0.01068 0.02212 0.00000 0.02138 2.09127 D7 -0.00169 -0.00025 -0.00068 0.00000 -0.00073 -0.00242 D8 2.04923 -0.00722 0.01560 0.00000 0.01552 2.06475 D9 -2.05098 0.00696 -0.01631 0.00000 -0.01621 -2.06719 D10 0.00168 0.00025 0.00068 0.00000 0.00073 0.00241 D11 2.04713 -0.00760 0.01492 0.00000 0.01478 2.06191 D12 -2.05355 0.00656 -0.01717 0.00000 -0.01715 -2.07071 Item Value Threshold Converged? Maximum Force 0.120515 0.000015 NO RMS Force 0.032745 0.000010 NO Maximum Displacement 0.464669 0.000060 NO RMS Displacement 0.138180 0.000040 NO Predicted change in Energy=-2.128680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.402358 2.633085 -0.002900 2 35 0 1.472615 -0.250302 0.008974 3 13 0 -1.278570 0.473928 0.003069 4 13 0 0.758509 2.505954 -0.005444 5 17 0 -2.276319 -0.293094 -1.827354 6 17 0 -2.277990 -0.280876 1.839177 7 17 0 1.517490 3.503690 1.830285 8 35 0 1.586261 3.577746 -1.971035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 4.071797 0.000000 3 Al 2.162711 2.844918 0.000000 4 Al 2.164605 2.847297 2.877306 0.000000 5 Cl 3.557382 4.174738 2.221322 4.512672 0.000000 6 Cl 3.556845 4.173441 2.222580 4.515459 3.666551 7 Cl 3.555844 4.172726 4.509559 2.222933 6.495142 8 Br 3.701052 4.311300 4.662406 2.386935 5.470245 6 7 8 6 Cl 0.000000 7 Cl 5.359914 0.000000 8 Br 6.658762 3.802663 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.248547 -0.456286 -1.851330 2 35 0 -0.492989 0.822109 2.006841 3 13 0 -1.739187 -0.297653 -0.292439 4 13 0 1.052940 0.395217 -0.345810 5 17 0 -2.506017 -2.333268 0.157583 6 17 0 -3.367324 1.033436 -1.011628 7 17 0 1.832218 2.330864 -1.112248 8 35 0 2.831435 -1.137509 0.084497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4555278 0.2501412 0.2421379 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 140.4179739015 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1119. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.29D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993957 0.109443 0.005936 0.006070 Ang= 12.60 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.3997621922 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 3.7510 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1119. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.040727338 0.039638174 0.000403617 2 35 -0.029808658 0.028902058 0.000029607 3 13 -0.023089413 -0.082875649 0.000591407 4 13 0.083110737 0.023354012 -0.001041952 5 17 0.008865202 0.003920432 0.003618733 6 17 0.008980652 0.003961256 -0.003927798 7 17 -0.003875128 -0.008684215 -0.003157389 8 35 -0.003456055 -0.008216068 0.003483775 ------------------------------------------------------------------- Cartesian Forces: Max 0.083110737 RMS 0.029026208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056471505 RMS 0.019864198 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 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06960 0.08886 0.10732 0.14269 0.17088 Eigenvalues --- 0.17088 0.17091 0.17740 0.18972 0.19392 Eigenvalues --- 0.20915 0.20948 0.20950 0.20980 0.25767 Eigenvalues --- 1.19440 2.31320 2.64710 RFO step: Lambda=-2.85634795D-02 EMin= 6.95997725D-02 Quartic linear search produced a step of 0.00223. Iteration 1 RMS(Cart)= 0.08476808 RMS(Int)= 0.00371073 Iteration 2 RMS(Cart)= 0.00304717 RMS(Int)= 0.00122552 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00122551 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08693 0.05547 0.00066 0.02156 0.02235 4.10928 R2 4.09051 0.05647 0.00066 0.02198 0.02279 4.11330 R3 5.37612 -0.01591 0.00142 -0.01091 -0.00959 5.36652 R4 5.38061 -0.01467 0.00143 -0.00983 -0.00850 5.37211 R5 4.19769 -0.00832 -0.00002 -0.04169 -0.04171 4.15598 R6 4.20007 -0.00863 -0.00002 -0.04326 -0.04328 4.15679 R7 4.20073 -0.00783 -0.00002 -0.03924 -0.03926 4.16147 R8 4.51065 -0.00776 0.00000 -0.06629 -0.06629 4.44436 A1 1.45477 0.03030 -0.00012 0.14898 0.15026 1.60503 A2 1.05988 0.03931 -0.00023 0.10653 0.10633 1.16621 A3 1.88547 -0.03453 0.00018 -0.12769 -0.12825 1.75723 A4 1.89310 0.01003 -0.00004 0.03415 0.03149 1.92458 A5 1.89188 0.00993 -0.00004 0.03390 0.03128 1.92316 A6 1.92642 0.00136 -0.00002 -0.00234 -0.00319 1.92323 A7 1.92483 0.00117 -0.00002 -0.00292 -0.00374 1.92109 A8 1.94067 0.01096 -0.00003 0.06053 0.05877 1.99944 A9 1.88306 -0.03509 0.00017 -0.12783 -0.12836 1.75471 A10 1.88968 0.00964 -0.00005 0.03195 0.02920 1.91888 A11 1.89735 0.01077 -0.00004 0.03684 0.03425 1.93160 A12 1.92269 0.00114 -0.00003 -0.00384 -0.00481 1.91787 A13 1.93036 0.00153 -0.00002 -0.00195 -0.00261 1.92774 A14 1.93917 0.01092 -0.00003 0.06043 0.05865 1.99782 D1 0.00279 0.00019 0.00000 0.00092 0.00086 0.00365 D2 -2.08553 0.01256 -0.00004 0.05717 0.05819 -2.02734 D3 2.08852 -0.01238 0.00005 -0.05582 -0.05686 2.03166 D4 -0.00279 -0.00018 0.00000 -0.00092 -0.00086 -0.00365 D5 -2.08338 0.01271 -0.00004 0.05736 0.05828 -2.02510 D6 2.09127 -0.01249 0.00005 -0.05611 -0.05730 2.03397 D7 -0.00242 -0.00016 0.00000 -0.00071 -0.00063 -0.00304 D8 2.06475 -0.00791 0.00003 -0.03717 -0.03579 2.02896 D9 -2.06719 0.00772 -0.00004 0.03597 0.03461 -2.03258 D10 0.00241 0.00015 0.00000 0.00071 0.00063 0.00304 D11 2.06191 -0.00821 0.00003 -0.03808 -0.03667 2.02524 D12 -2.07071 0.00749 -0.00004 0.03463 0.03326 -2.03745 Item Value Threshold Converged? Maximum Force 0.056472 0.000015 NO RMS Force 0.019864 0.000010 NO Maximum Displacement 0.200242 0.000060 NO RMS Displacement 0.084449 0.000040 NO Predicted change in Energy=-1.580603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.344169 2.575540 -0.002676 2 35 0 1.398737 -0.173810 0.006718 3 13 0 -1.382250 0.401343 0.002924 4 13 0 0.832181 2.611917 -0.008913 5 17 0 -2.310168 -0.349219 -1.844325 6 17 0 -2.308314 -0.336919 1.856557 7 17 0 1.573286 3.537463 1.846785 8 35 0 1.640334 3.603816 -1.982299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.883626 0.000000 3 Al 2.174538 2.839842 0.000000 4 Al 2.176663 2.842799 3.128975 0.000000 5 Cl 3.588738 4.148868 2.199251 4.691633 0.000000 6 Cl 3.587303 4.146171 2.199677 4.694499 3.700903 7 Cl 3.585714 4.146066 4.687245 2.202156 6.619049 8 Br 3.726059 4.276098 4.830420 2.351856 5.590348 6 7 8 6 Cl 0.000000 7 Cl 5.484319 0.000000 8 Br 6.771856 3.830246 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.275769 -0.169862 -1.806973 2 35 0 -0.469119 0.517776 2.010398 3 13 0 -1.872244 -0.259003 -0.333223 4 13 0 1.175716 0.447925 -0.307176 5 17 0 -2.606866 -2.321902 -0.129548 6 17 0 -3.427263 1.222577 -0.808002 7 17 0 1.912607 2.472221 -0.764020 8 35 0 2.863656 -1.172279 -0.068386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4705550 0.2456797 0.2331593 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8745517262 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1116. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.60D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997499 -0.070323 -0.002307 0.006699 Ang= -8.11 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4233954193 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 3.7502 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1116. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.036025900 0.034816677 0.000323734 2 35 -0.028069710 0.027056938 -0.000036961 3 13 -0.008680017 -0.066775439 0.000576477 4 13 0.066628809 0.008816763 0.000809091 5 17 0.005183996 0.002620196 0.001106898 6 17 0.005184986 0.002589562 -0.001307629 7 17 -0.002669620 -0.005194091 -0.000816834 8 35 -0.001552545 -0.003930604 -0.000654777 ------------------------------------------------------------------- Cartesian Forces: Max 0.066775439 RMS 0.023457326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048968972 RMS 0.015484547 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= -2.36D-02 DEPred=-1.58D-02 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 8.4853D-01 9.8003D-01 Trust test= 1.50D+00 RLast= 3.27D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06380 0.09120 0.09571 0.10701 0.15073 Eigenvalues --- 0.17088 0.17088 0.17308 0.18739 0.19611 Eigenvalues --- 0.19982 0.20050 0.20174 0.20177 0.22558 Eigenvalues --- 1.22292 2.05326 2.69219 RFO step: Lambda=-3.85156312D-03 EMin= 6.38045251D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13545664 RMS(Int)= 0.02902452 Iteration 2 RMS(Cart)= 0.05356223 RMS(Int)= 0.00800035 Iteration 3 RMS(Cart)= 0.00148378 RMS(Int)= 0.00791693 Iteration 4 RMS(Cart)= 0.00000821 RMS(Int)= 0.00791693 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00791693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10928 0.04793 0.04470 -0.00168 0.04400 4.15328 R2 4.11330 0.04897 0.04557 -0.00124 0.04538 4.15867 R3 5.36652 -0.01693 -0.01918 -0.05561 -0.07563 5.29089 R4 5.37211 -0.01566 -0.01700 -0.05442 -0.07217 5.29994 R5 4.15598 -0.00401 -0.08342 0.02032 -0.06310 4.09289 R6 4.15679 -0.00415 -0.08656 0.02117 -0.06539 4.09140 R7 4.16147 -0.00377 -0.07853 0.01922 -0.05930 4.10217 R8 4.44436 -0.00164 -0.13258 0.10393 -0.02865 4.41571 A1 1.60503 0.01618 0.30053 0.01263 0.32153 1.92656 A2 1.16621 0.02986 0.21267 0.02110 0.23425 1.40046 A3 1.75723 -0.02276 -0.25649 -0.01666 -0.27769 1.47954 A4 1.92458 0.00476 0.06297 -0.01085 0.03398 1.95857 A5 1.92316 0.00479 0.06256 -0.00898 0.03620 1.95936 A6 1.92323 0.00085 -0.00639 0.00263 -0.00965 1.91358 A7 1.92109 0.00082 -0.00747 0.00423 -0.00833 1.91276 A8 1.99944 0.00782 0.11754 0.02429 0.13053 2.12997 A9 1.75471 -0.02329 -0.25671 -0.01707 -0.27810 1.47661 A10 1.91888 0.00443 0.05839 -0.01197 0.02761 1.94649 A11 1.93160 0.00542 0.06850 -0.00805 0.04279 1.97439 A12 1.91787 0.00060 -0.00963 0.00079 -0.01554 1.90233 A13 1.92774 0.00108 -0.00523 0.00370 -0.00577 1.92197 A14 1.99782 0.00795 0.11731 0.02680 0.13263 2.13045 D1 0.00365 0.00009 0.00173 -0.00020 0.00101 0.00466 D2 -2.02734 0.00876 0.11638 0.00951 0.12786 -1.89948 D3 2.03166 -0.00854 -0.11372 -0.00729 -0.12370 1.90795 D4 -0.00365 -0.00009 -0.00172 0.00021 -0.00101 -0.00465 D5 -2.02510 0.00901 0.11657 0.01231 0.13003 -1.89506 D6 2.03397 -0.00872 -0.11460 -0.00760 -0.12582 1.90815 D7 -0.00304 -0.00008 -0.00125 0.00017 -0.00044 -0.00348 D8 2.02896 -0.00582 -0.07158 -0.01952 -0.08209 1.94687 D9 -2.03258 0.00556 0.06923 0.01705 0.07795 -1.95463 D10 0.00304 0.00008 0.00125 -0.00017 0.00044 0.00348 D11 2.02524 -0.00614 -0.07334 -0.02180 -0.08563 1.93961 D12 -2.03745 0.00542 0.06652 0.01628 0.07437 -1.96308 Item Value Threshold Converged? Maximum Force 0.048969 0.000015 NO RMS Force 0.015485 0.000010 NO Maximum Displacement 0.369650 0.000060 NO RMS Displacement 0.176288 0.000040 NO Predicted change in Energy=-2.056842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.187726 2.417420 0.000798 2 35 0 1.213526 0.012875 0.006286 3 13 0 -1.575879 0.254155 0.007284 4 13 0 0.978062 2.807528 -0.011260 5 17 0 -2.367420 -0.441541 -1.884917 6 17 0 -2.363319 -0.432226 1.903692 7 17 0 1.657827 3.585881 1.897758 8 35 0 1.744567 3.666038 -2.044869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.398217 0.000000 3 Al 2.197821 2.799821 0.000000 4 Al 2.200674 2.804609 3.611463 0.000000 5 Cl 3.622328 4.075086 2.165861 5.025862 0.000000 6 Cl 3.622638 4.073338 2.165074 5.032680 3.788623 7 Cl 3.613991 4.067116 5.013097 2.170774 6.836035 8 Br 3.787102 4.223132 5.184364 2.336694 5.814312 6 7 8 6 Cl 0.000000 7 Cl 5.684614 0.000000 8 Br 7.018663 3.944395 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.323617 0.040057 -1.566796 2 35 0 -0.444510 0.304180 1.818983 3 13 0 -2.128720 -0.251775 -0.347430 4 13 0 1.399014 0.518739 -0.283685 5 17 0 -2.743260 -2.327456 -0.277816 6 17 0 -3.553232 1.360214 -0.591975 7 17 0 1.994577 2.595794 -0.492032 8 35 0 2.962231 -1.213805 -0.162097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5058248 0.2397738 0.2148566 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.4125310868 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.12D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998813 -0.048332 -0.004144 0.004422 Ang= -5.58 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4457808642 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 3.7463 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.035819866 0.034992025 -0.000135941 2 35 -0.014387376 0.013464218 -0.000220355 3 13 0.011732068 -0.039701130 0.000238800 4 13 0.041520842 -0.009050196 -0.002463815 5 17 -0.001163042 -0.000288735 -0.002976122 6 17 -0.001283423 -0.000372126 0.003048886 7 17 0.000153546 0.001008146 0.002711815 8 35 -0.000752750 -0.000052202 -0.000203269 ------------------------------------------------------------------- Cartesian Forces: Max 0.041520842 RMS 0.016396224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038060943 RMS 0.010111187 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 7 8 DE= -2.24D-02 DEPred=-2.06D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 1.4270D+00 2.0576D+00 Trust test= 1.09D+00 RLast= 6.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07042 0.08657 0.09188 0.10617 0.16904 Eigenvalues --- 0.17088 0.17088 0.17251 0.17608 0.17848 Eigenvalues --- 0.17968 0.18165 0.20790 0.21011 0.23458 Eigenvalues --- 1.26383 1.87255 2.76155 RFO step: Lambda=-2.51539823D-03 EMin= 7.04244676D-02 Quartic linear search produced a step of 0.02782. Iteration 1 RMS(Cart)= 0.01419025 RMS(Int)= 0.00016735 Iteration 2 RMS(Cart)= 0.00004648 RMS(Int)= 0.00016015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15328 0.03744 0.00122 0.04225 0.04350 4.19678 R2 4.15867 0.03806 0.00126 0.04266 0.04395 4.20262 R3 5.29089 -0.01186 -0.00210 0.04358 0.04145 5.33235 R4 5.29994 -0.01090 -0.00201 0.04465 0.04262 5.34257 R5 4.09289 0.00312 -0.00176 0.01356 0.01181 4.10469 R6 4.09140 0.00326 -0.00182 0.01420 0.01238 4.10378 R7 4.10217 0.00279 -0.00165 0.01191 0.01026 4.11243 R8 4.41571 -0.00009 -0.00080 -0.00741 -0.00821 4.40750 A1 1.92656 -0.01426 0.00895 -0.00667 0.00248 1.92904 A2 1.40046 0.01058 0.00652 -0.00073 0.00578 1.40624 A3 1.47954 0.00199 -0.00773 0.00385 -0.00398 1.47556 A4 1.95857 -0.00149 0.00095 -0.00769 -0.00710 1.95147 A5 1.95936 -0.00129 0.00101 -0.00648 -0.00580 1.95356 A6 1.91358 -0.00001 -0.00027 -0.00198 -0.00241 1.91117 A7 1.91276 0.00028 -0.00023 -0.00066 -0.00103 1.91173 A8 2.12997 0.00096 0.00363 0.01071 0.01414 2.14411 A9 1.47661 0.00169 -0.00774 0.00356 -0.00427 1.47234 A10 1.94649 -0.00131 0.00077 -0.00718 -0.00678 1.93971 A11 1.97439 -0.00153 0.00119 -0.00767 -0.00682 1.96757 A12 1.90233 0.00024 -0.00043 -0.00137 -0.00198 1.90035 A13 1.92197 0.00001 -0.00016 -0.00192 -0.00221 1.91977 A14 2.13045 0.00117 0.00369 0.01184 0.01533 2.14578 D1 0.00466 -0.00015 0.00003 -0.00069 -0.00067 0.00399 D2 -1.89948 -0.00087 0.00356 0.00025 0.00379 -1.89569 D3 1.90795 0.00089 -0.00344 -0.00015 -0.00360 1.90435 D4 -0.00465 0.00015 -0.00003 0.00069 0.00067 -0.00398 D5 -1.89506 -0.00071 0.00362 0.00102 0.00460 -1.89046 D6 1.90815 0.00080 -0.00350 -0.00030 -0.00382 1.90433 D7 -0.00348 0.00006 -0.00001 0.00050 0.00050 -0.00298 D8 1.94687 -0.00083 -0.00228 -0.00642 -0.00851 1.93836 D9 -1.95463 0.00073 0.00217 0.00608 0.00808 -1.94655 D10 0.00348 -0.00006 0.00001 -0.00050 -0.00050 0.00298 D11 1.93961 -0.00088 -0.00238 -0.00696 -0.00914 1.93047 D12 -1.96308 0.00097 0.00207 0.00650 0.00839 -1.95469 Item Value Threshold Converged? Maximum Force 0.038061 0.000015 NO RMS Force 0.010111 0.000010 NO Maximum Displacement 0.031812 0.000060 NO RMS Displacement 0.014177 0.000040 NO Predicted change in Energy=-1.284098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.193268 2.424428 -0.000568 2 35 0 1.223852 0.003664 0.004878 3 13 0 -1.588074 0.238975 0.007340 4 13 0 0.994896 2.821486 -0.012770 5 17 0 -2.374721 -0.445912 -1.897961 6 17 0 -2.371615 -0.436766 1.916634 7 17 0 1.662933 3.594395 1.908742 8 35 0 1.745637 3.669861 -2.051522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.420906 0.000000 3 Al 2.220842 2.821757 0.000000 4 Al 2.223931 2.827164 3.652603 0.000000 5 Cl 3.637964 4.095442 2.172108 5.058079 0.000000 6 Cl 3.640137 4.095873 2.171628 5.066775 3.814607 7 Cl 3.629349 4.087890 5.044128 2.176205 6.864235 8 Br 3.794031 4.235804 5.208024 2.332351 5.825849 6 7 8 6 Cl 0.000000 7 Cl 5.703324 0.000000 8 Br 7.040057 3.961846 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.322336 0.039590 -1.576809 2 35 0 -0.444477 0.304413 1.831644 3 13 0 -2.148350 -0.253708 -0.347261 4 13 0 1.420332 0.522029 -0.282117 5 17 0 -2.750376 -2.339676 -0.281240 6 17 0 -3.564417 1.373650 -0.597118 7 17 0 2.002814 2.607953 -0.495438 8 35 0 2.965837 -1.220812 -0.164724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4997522 0.2379641 0.2132420 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.7412638158 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.20D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000036 0.000398 Ang= -0.05 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4479478424 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 3.7492 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.030894520 0.029960350 -0.000109493 2 35 -0.015565081 0.014555848 -0.000179643 3 13 0.012885422 -0.034375233 0.000292215 4 13 0.035302516 -0.011157727 -0.000304493 5 17 -0.000600879 0.000103850 -0.001143892 6 17 -0.000661377 0.000066487 0.001120439 7 17 -0.000188344 0.000487593 0.001105379 8 35 -0.000277737 0.000358832 -0.000780512 ------------------------------------------------------------------- Cartesian Forces: Max 0.035302516 RMS 0.014477859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032249582 RMS 0.008829325 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.17D-03 DEPred=-1.28D-03 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 2.4000D+00 2.8272D-01 Trust test= 1.69D+00 RLast= 9.42D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07177 0.08138 0.09230 0.10617 0.16250 Eigenvalues --- 0.16952 0.17088 0.17088 0.17573 0.17799 Eigenvalues --- 0.17817 0.17948 0.20834 0.21048 0.23061 Eigenvalues --- 0.63660 1.26648 2.76373 RFO step: Lambda=-2.86390865D-03 EMin= 7.17727697D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02604742 RMS(Int)= 0.00033382 Iteration 2 RMS(Cart)= 0.00039349 RMS(Int)= 0.00010555 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19678 0.03154 0.08700 0.01319 0.10023 4.29701 R2 4.20262 0.03225 0.08790 0.01384 0.10178 4.30440 R3 5.33235 -0.01333 0.08291 -0.05853 0.02433 5.35668 R4 5.34257 -0.01228 0.08524 -0.05653 0.02869 5.37126 R5 4.10469 0.00119 0.02361 -0.00451 0.01910 4.12379 R6 4.10378 0.00120 0.02477 -0.00535 0.01941 4.12320 R7 4.11243 0.00109 0.02053 -0.00382 0.01671 4.12914 R8 4.40750 0.00072 -0.01641 0.01732 0.00090 4.40841 A1 1.92904 -0.01342 0.00496 -0.01817 -0.01301 1.91603 A2 1.40624 0.00905 0.01156 0.01305 0.02449 1.43073 A3 1.47556 0.00235 -0.00796 0.00284 -0.00518 1.47038 A4 1.95147 -0.00121 -0.01420 -0.00711 -0.02141 1.93006 A5 1.95356 -0.00107 -0.01160 -0.00581 -0.01746 1.93609 A6 1.91117 0.00003 -0.00483 0.00164 -0.00339 1.90777 A7 1.91173 0.00024 -0.00206 0.00321 0.00097 1.91270 A8 2.14411 0.00039 0.02828 0.00514 0.03327 2.17738 A9 1.47234 0.00201 -0.00855 0.00228 -0.00629 1.46604 A10 1.93971 -0.00111 -0.01357 -0.00724 -0.02090 1.91881 A11 1.96757 -0.00123 -0.01365 -0.00722 -0.02097 1.94660 A12 1.90035 0.00017 -0.00397 0.00132 -0.00289 1.89746 A13 1.91977 0.00003 -0.00442 0.00135 -0.00329 1.91648 A14 2.14578 0.00067 0.03065 0.00809 0.03860 2.18438 D1 0.00399 -0.00011 -0.00134 -0.00089 -0.00220 0.00178 D2 -1.89569 -0.00102 0.00758 -0.00352 0.00397 -1.89172 D3 1.90435 0.00104 -0.00720 0.00347 -0.00367 1.90068 D4 -0.00398 0.00011 0.00134 0.00089 0.00220 -0.00178 D5 -1.89046 -0.00080 0.00921 -0.00122 0.00785 -1.88261 D6 1.90433 0.00092 -0.00764 0.00299 -0.00454 1.89980 D7 -0.00298 0.00004 0.00100 0.00061 0.00162 -0.00136 D8 1.93836 -0.00043 -0.01702 -0.00590 -0.02294 1.91542 D9 -1.94655 0.00036 0.01615 0.00569 0.02191 -1.92465 D10 0.00298 -0.00004 -0.00100 -0.00061 -0.00162 0.00136 D11 1.93047 -0.00055 -0.01828 -0.00749 -0.02578 1.90469 D12 -1.95469 0.00056 0.01678 0.00621 0.02299 -1.93169 Item Value Threshold Converged? Maximum Force 0.032250 0.000015 NO RMS Force 0.008829 0.000010 NO Maximum Displacement 0.068504 0.000060 NO RMS Displacement 0.025905 0.000040 NO Predicted change in Energy=-3.418663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.212500 2.446183 -0.002512 2 35 0 1.225857 0.003295 0.002369 3 13 0 -1.601521 0.205856 0.008797 4 13 0 1.031147 2.838917 -0.013982 5 17 0 -2.376138 -0.448113 -1.923654 6 17 0 -2.376881 -0.440849 1.943037 7 17 0 1.665020 3.596493 1.935048 8 35 0 1.744656 3.668349 -2.074331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.451567 0.000000 3 Al 2.273880 2.834633 0.000000 4 Al 2.277790 2.842346 3.723503 0.000000 5 Cl 3.663575 4.109465 2.182217 5.104997 0.000000 6 Cl 3.670953 4.116209 2.181901 5.118734 3.866698 7 Cl 3.654788 4.103557 5.086959 2.185048 6.897779 8 Br 3.811941 4.244344 5.246445 2.332828 5.826568 6 7 8 6 Cl 0.000000 7 Cl 5.712893 0.000000 8 Br 7.071903 4.010813 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.320702 0.044555 -1.604916 2 35 0 -0.443181 0.295757 1.835318 3 13 0 -2.181063 -0.261318 -0.333685 4 13 0 1.454829 0.538832 -0.266444 5 17 0 -2.740202 -2.370170 -0.286998 6 17 0 -3.581892 1.391477 -0.591833 7 17 0 1.990653 2.645638 -0.487115 8 35 0 2.972537 -1.230133 -0.169423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4904939 0.2364410 0.2109392 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7338105502 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.31D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002102 -0.000252 -0.001146 Ang= -0.28 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4527945156 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 3.7542 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.021354231 0.020368258 -0.000082203 2 35 -0.016079182 0.014965568 -0.000076582 3 13 0.014580532 -0.022503970 0.000203429 4 13 0.022569988 -0.013837815 0.001773588 5 17 0.000158761 0.000322662 0.001836875 6 17 0.000202398 0.000364901 -0.001929524 7 17 -0.000308965 -0.000178922 -0.001630682 8 35 0.000230700 0.000499320 -0.000094900 ------------------------------------------------------------------- Cartesian Forces: Max 0.022569988 RMS 0.010776104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020799451 RMS 0.006519536 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -4.85D-03 DEPred=-3.42D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.4000D+00 5.2196D-01 Trust test= 1.42D+00 RLast= 1.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07807 0.09013 0.09238 0.10645 0.13591 Eigenvalues --- 0.17045 0.17088 0.17088 0.17535 0.17725 Eigenvalues --- 0.17916 0.18114 0.20951 0.21118 0.23784 Eigenvalues --- 0.36874 1.27081 2.76573 RFO step: Lambda=-2.82019462D-03 EMin= 7.80684752D-02 Quartic linear search produced a step of 1.41959. Iteration 1 RMS(Cart)= 0.03835361 RMS(Int)= 0.00094890 Iteration 2 RMS(Cart)= 0.00161412 RMS(Int)= 0.00034303 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00034303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29701 0.02005 0.14228 0.00828 0.15074 4.44776 R2 4.30440 0.02080 0.14448 0.00895 0.15364 4.45804 R3 5.35668 -0.01476 0.03454 -0.06904 -0.03468 5.32200 R4 5.37126 -0.01361 0.04073 -0.06676 -0.02617 5.34508 R5 4.12379 -0.00178 0.02712 -0.00819 0.01892 4.14272 R6 4.12320 -0.00189 0.02756 -0.00877 0.01879 4.14199 R7 4.12914 -0.00161 0.02372 -0.00795 0.01577 4.14491 R8 4.40841 0.00033 0.00128 -0.01194 -0.01066 4.39774 A1 1.91603 -0.01175 -0.01846 -0.03357 -0.05125 1.86479 A2 1.43073 0.00567 0.03477 0.00497 0.03890 1.46964 A3 1.47038 0.00322 -0.00736 0.01463 0.00725 1.47763 A4 1.93006 -0.00031 -0.03039 -0.00563 -0.03639 1.89367 A5 1.93609 -0.00034 -0.02479 -0.00475 -0.02973 1.90637 A6 1.90777 0.00000 -0.00482 0.00066 -0.00453 1.90324 A7 1.91270 0.00002 0.00137 0.00200 0.00299 1.91569 A8 2.17738 -0.00106 0.04723 -0.00108 0.04537 2.22275 A9 1.46604 0.00285 -0.00894 0.01397 0.00509 1.47113 A10 1.91881 -0.00029 -0.02966 -0.00530 -0.03520 1.88361 A11 1.94660 -0.00036 -0.02976 -0.00651 -0.03664 1.90997 A12 1.89746 0.00001 -0.00410 0.00060 -0.00403 1.89343 A13 1.91648 -0.00002 -0.00467 0.00033 -0.00477 1.91170 A14 2.18438 -0.00084 0.05480 0.00159 0.05569 2.24007 D1 0.00178 -0.00004 -0.00313 -0.00126 -0.00425 -0.00247 D2 -1.89172 -0.00120 0.00564 -0.00716 -0.00135 -1.89306 D3 1.90068 0.00116 -0.00521 0.00618 0.00081 1.90149 D4 -0.00178 0.00004 0.00313 0.00126 0.00424 0.00246 D5 -1.88261 -0.00096 0.01114 -0.00420 0.00690 -1.87570 D6 1.89980 0.00110 -0.00644 0.00678 0.00028 1.90007 D7 -0.00136 0.00001 0.00230 0.00093 0.00334 0.00198 D8 1.91542 0.00077 -0.03256 -0.00011 -0.03283 1.88259 D9 -1.92465 -0.00073 0.03110 0.00091 0.03235 -1.89230 D10 0.00136 -0.00001 -0.00230 -0.00093 -0.00334 -0.00198 D11 1.90469 0.00061 -0.03660 -0.00202 -0.03886 1.86583 D12 -1.93169 -0.00061 0.03264 0.00116 0.03392 -1.89777 Item Value Threshold Converged? Maximum Force 0.020799 0.000015 NO RMS Force 0.006520 0.000010 NO Maximum Displacement 0.092708 0.000060 NO RMS Displacement 0.038304 0.000040 NO Predicted change in Energy=-3.318833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.257324 2.495242 -0.006864 2 35 0 1.213201 0.018490 -0.002361 3 13 0 -1.599151 0.166615 0.011161 4 13 0 1.075889 2.843620 -0.015794 5 17 0 -2.357016 -0.440406 -1.954302 6 17 0 -2.363505 -0.435529 1.975181 7 17 0 1.656372 3.577534 1.967984 8 35 0 1.731173 3.644563 -2.100234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.498258 0.000000 3 Al 2.353651 2.816282 0.000000 4 Al 2.359095 2.828497 3.784564 0.000000 5 Cl 3.690510 4.094766 2.192232 5.131031 0.000000 6 Cl 3.706961 4.112132 2.191846 5.152304 3.929491 7 Cl 3.682527 4.092121 5.105091 2.193391 6.901844 8 Br 3.825473 4.221110 5.257867 2.327186 5.781138 6 7 8 6 Cl 0.000000 7 Cl 5.680153 0.000000 8 Br 7.072661 4.069457 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.315348 0.051158 -1.667326 2 35 0 -0.437126 0.276735 1.821527 3 13 0 -2.204498 -0.272405 -0.301275 4 13 0 1.485907 0.563737 -0.232729 5 17 0 -2.696013 -2.408787 -0.288569 6 17 0 -3.585527 1.408384 -0.569408 7 17 0 1.945688 2.696112 -0.461949 8 35 0 2.963186 -1.233422 -0.172231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4817310 0.2378666 0.2105121 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 136.9727086513 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.36D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003683 -0.000476 -0.002789 Ang= -0.53 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4578162105 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 3.7592 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.009308699 0.008227493 0.000055325 2 35 -0.015589858 0.014321755 0.000127837 3 13 0.015105451 -0.007351419 -0.000052139 4 13 0.006330392 -0.015812152 0.004899772 5 17 0.000744523 -0.000060555 0.004718703 6 17 0.000940114 0.000099338 -0.004839998 7 17 0.000179555 -0.000663386 -0.004274278 8 35 0.001598520 0.001238926 -0.000635220 ------------------------------------------------------------------- Cartesian Forces: Max 0.015812152 RMS 0.007272163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015273428 RMS 0.004638183 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -5.02D-03 DEPred=-3.32D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.4000D+00 7.8472D-01 Trust test= 1.51D+00 RLast= 2.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06564 0.08659 0.09267 0.10693 0.13015 Eigenvalues --- 0.17088 0.17088 0.17145 0.17586 0.17706 Eigenvalues --- 0.17913 0.18175 0.21039 0.21160 0.25706 Eigenvalues --- 0.31399 1.27563 2.76378 RFO step: Lambda=-2.71604535D-03 EMin= 6.56383677D-02 Quartic linear search produced a step of 0.59887. Iteration 1 RMS(Cart)= 0.03327291 RMS(Int)= 0.00061234 Iteration 2 RMS(Cart)= 0.00108751 RMS(Int)= 0.00025557 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00025557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44776 0.00668 0.09028 0.00110 0.09152 4.53928 R2 4.45804 0.00752 0.09201 0.00174 0.09391 4.55196 R3 5.32200 -0.01527 -0.02077 -0.07695 -0.09786 5.22415 R4 5.34508 -0.01398 -0.01567 -0.07480 -0.09060 5.25448 R5 4.14272 -0.00447 0.01133 -0.00637 0.00496 4.14768 R6 4.14199 -0.00469 0.01125 -0.00677 0.00448 4.14647 R7 4.14491 -0.00404 0.00944 -0.00619 0.00326 4.14816 R8 4.39774 0.00145 -0.00639 0.01002 0.00364 4.40138 A1 1.86479 -0.00821 -0.03069 -0.02236 -0.05246 1.81233 A2 1.46964 0.00233 0.02330 0.01129 0.03387 1.50351 A3 1.47763 0.00315 0.00434 0.00583 0.01022 1.48785 A4 1.89367 0.00142 -0.02179 0.00163 -0.02042 1.87325 A5 1.90637 0.00108 -0.01780 0.00146 -0.01647 1.88989 A6 1.90324 0.00005 -0.00271 0.00042 -0.00238 1.90086 A7 1.91569 -0.00028 0.00179 0.00062 0.00225 1.91793 A8 2.22275 -0.00301 0.02717 -0.00555 0.02107 2.24382 A9 1.47113 0.00273 0.00305 0.00523 0.00835 1.47947 A10 1.88361 0.00130 -0.02108 0.00150 -0.01971 1.86390 A11 1.90997 0.00140 -0.02194 0.00108 -0.02111 1.88885 A12 1.89343 -0.00018 -0.00242 -0.00036 -0.00301 1.89041 A13 1.91170 0.00007 -0.00286 0.00049 -0.00248 1.90923 A14 2.24007 -0.00301 0.03335 -0.00420 0.02864 2.26870 D1 -0.00247 0.00009 -0.00255 -0.00071 -0.00314 -0.00561 D2 -1.89306 -0.00099 -0.00081 -0.00304 -0.00353 -1.89660 D3 1.90149 0.00088 0.00049 0.00194 0.00219 1.90368 D4 0.00246 -0.00009 0.00254 0.00071 0.00312 0.00558 D5 -1.87570 -0.00074 0.00413 -0.00052 0.00376 -1.87194 D6 1.90007 0.00093 0.00017 0.00301 0.00293 1.90300 D7 0.00198 -0.00006 0.00200 0.00061 0.00274 0.00473 D8 1.88259 0.00250 -0.01966 0.00428 -0.01548 1.86710 D9 -1.89230 -0.00229 0.01937 -0.00298 0.01662 -1.87567 D10 -0.00198 0.00006 -0.00200 -0.00061 -0.00274 -0.00472 D11 1.86583 0.00230 -0.02327 0.00264 -0.02084 1.84499 D12 -1.89777 -0.00236 0.02032 -0.00355 0.01685 -1.88092 Item Value Threshold Converged? Maximum Force 0.015273 0.000015 NO RMS Force 0.004638 0.000010 NO Maximum Displacement 0.079613 0.000060 NO RMS Displacement 0.033463 0.000040 NO Predicted change in Energy=-1.919616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.297605 2.537371 -0.009788 2 35 0 1.179762 0.052467 -0.004900 3 13 0 -1.582871 0.152397 0.013059 4 13 0 1.093135 2.831649 -0.015553 5 17 0 -2.328859 -0.435790 -1.965562 6 17 0 -2.338145 -0.431622 1.988679 7 17 0 1.648959 3.546693 1.984021 8 35 0 1.725264 3.616963 -2.115184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.508863 0.000000 3 Al 2.402083 2.764499 0.000000 4 Al 2.408791 2.780552 3.786849 0.000000 5 Cl 3.705162 4.048829 2.194858 5.117494 0.000000 6 Cl 3.727133 4.072392 2.194218 5.141943 3.954254 7 Cl 3.698141 4.047909 5.084355 2.195114 6.876221 8 Br 3.838743 4.178098 5.241793 2.329110 5.734380 6 7 8 6 Cl 0.000000 7 Cl 5.632408 0.000000 8 Br 7.052945 4.100518 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.313555 0.058399 -1.719674 2 35 0 -0.430715 0.257521 1.781575 3 13 0 -2.200777 -0.280280 -0.272714 4 13 0 1.486106 0.581538 -0.206459 5 17 0 -2.652111 -2.428224 -0.278811 6 17 0 -3.578597 1.407615 -0.531971 7 17 0 1.896124 2.726800 -0.426151 8 35 0 2.953832 -1.226504 -0.167530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4822829 0.2413460 0.2117758 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.0617412253 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1112. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.31D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003267 -0.000500 -0.003078 Ang= -0.52 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4610495620 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 3.7605 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1112. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.003135274 0.002113579 0.000155915 2 35 -0.013087501 0.011869414 0.000251291 3 13 0.013309545 0.000468959 -0.000275451 4 13 -0.001592678 -0.014381150 0.004911938 5 17 0.000738208 -0.000520295 0.005469535 6 17 0.001012026 -0.000296743 -0.005559079 7 17 0.000720446 -0.000559659 -0.004931057 8 35 0.002035229 0.001305895 -0.000023093 ------------------------------------------------------------------- Cartesian Forces: Max 0.014381150 RMS 0.005885059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013405659 RMS 0.004023933 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.23D-03 DEPred=-1.92D-03 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.4000D+00 6.2386D-01 Trust test= 1.68D+00 RLast= 2.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03958 0.08533 0.09251 0.10713 0.13881 Eigenvalues --- 0.17088 0.17088 0.17187 0.17652 0.17735 Eigenvalues --- 0.17924 0.18162 0.21050 0.21158 0.26106 Eigenvalues --- 0.27416 1.27779 2.75901 RFO step: Lambda=-2.58769549D-03 EMin= 3.95824652D-02 Quartic linear search produced a step of 1.30822. Iteration 1 RMS(Cart)= 0.05612524 RMS(Int)= 0.00136796 Iteration 2 RMS(Cart)= 0.00244225 RMS(Int)= 0.00031808 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00031808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53928 0.00049 0.11973 -0.01721 0.10274 4.64201 R2 4.55196 0.00132 0.12286 -0.01689 0.10617 4.65813 R3 5.22415 -0.01341 -0.12802 -0.07204 -0.20025 5.02389 R4 5.25448 -0.01220 -0.11853 -0.07090 -0.18963 5.06485 R5 4.14768 -0.00504 0.00649 -0.00864 -0.00215 4.14553 R6 4.14647 -0.00527 0.00586 -0.00894 -0.00308 4.14339 R7 4.14816 -0.00449 0.00426 -0.00730 -0.00304 4.14513 R8 4.40138 0.00101 0.00476 -0.00190 0.00286 4.40424 A1 1.81233 -0.00583 -0.06863 -0.02072 -0.08849 1.72383 A2 1.50351 0.00067 0.04431 0.00331 0.04659 1.55010 A3 1.48785 0.00279 0.01337 0.00891 0.02237 1.51022 A4 1.87325 0.00240 -0.02671 0.01064 -0.01638 1.85687 A5 1.88989 0.00185 -0.02155 0.00849 -0.01317 1.87672 A6 1.90086 0.00017 -0.00311 0.00198 -0.00098 1.89988 A7 1.91793 -0.00036 0.00294 0.00005 0.00292 1.92086 A8 2.24382 -0.00399 0.02756 -0.01849 0.00862 2.25244 A9 1.47947 0.00238 0.01092 0.00850 0.01948 1.49896 A10 1.86390 0.00223 -0.02578 0.01042 -0.01538 1.84852 A11 1.88885 0.00237 -0.02762 0.00974 -0.01817 1.87068 A12 1.89041 -0.00012 -0.00394 0.00105 -0.00298 1.88744 A13 1.90923 0.00024 -0.00324 0.00226 -0.00083 1.90839 A14 2.26870 -0.00423 0.03746 -0.01979 0.01725 2.28596 D1 -0.00561 0.00015 -0.00410 0.00009 -0.00382 -0.00942 D2 -1.89660 -0.00091 -0.00462 -0.00484 -0.00898 -1.90558 D3 1.90368 0.00071 0.00286 0.00324 0.00584 1.90952 D4 0.00558 -0.00015 0.00408 -0.00009 0.00378 0.00935 D5 -1.87194 -0.00070 0.00492 -0.00363 0.00150 -1.87044 D6 1.90300 0.00089 0.00383 0.00513 0.00852 1.91152 D7 0.00473 -0.00010 0.00359 0.00000 0.00384 0.00857 D8 1.86710 0.00336 -0.02026 0.01424 -0.00600 1.86110 D9 -1.87567 -0.00305 0.02175 -0.01219 0.00973 -1.86594 D10 -0.00472 0.00011 -0.00358 0.00000 -0.00383 -0.00854 D11 1.84499 0.00321 -0.02727 0.01368 -0.01383 1.83116 D12 -1.88092 -0.00322 0.02205 -0.01325 0.00878 -1.87214 Item Value Threshold Converged? Maximum Force 0.013406 0.000015 NO RMS Force 0.004024 0.000010 NO Maximum Displacement 0.125833 0.000060 NO RMS Displacement 0.056768 0.000040 NO Predicted change in Energy=-2.671197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.363001 2.603959 -0.014449 2 35 0 1.113313 0.118197 -0.007780 3 13 0 -1.544874 0.154427 0.014750 4 13 0 1.094300 2.798324 -0.014885 5 17 0 -2.278763 -0.435491 -1.966618 6 17 0 -2.288113 -0.429022 1.993291 7 17 0 1.643176 3.490564 1.992853 8 35 0 1.723602 3.569172 -2.122391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.508730 0.000000 3 Al 2.456448 2.658530 0.000000 4 Al 2.464976 2.680203 3.735815 0.000000 5 Cl 3.726640 3.955982 2.193721 5.064028 0.000000 6 Cl 3.753109 3.984147 2.192587 5.088148 3.959925 7 Cl 3.721885 3.956785 5.020594 2.193508 6.817105 8 Br 3.860333 4.093074 5.187561 2.330623 5.663966 6 7 8 6 Cl 0.000000 7 Cl 5.551413 0.000000 8 Br 7.001303 4.116781 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.312916 0.067112 -1.802809 2 35 0 -0.419830 0.230367 1.700490 3 13 0 -2.169378 -0.286127 -0.233443 4 13 0 1.460228 0.596357 -0.174324 5 17 0 -2.592952 -2.438503 -0.250014 6 17 0 -3.556368 1.396595 -0.461794 7 17 0 1.826422 2.750842 -0.362931 8 35 0 2.934909 -1.208246 -0.151367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4900803 0.2483130 0.2153381 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.8298309235 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004197 -0.000752 -0.004104 Ang= -0.68 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4646152045 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 3.7595 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.003475918 -0.004333159 0.000306332 2 35 -0.006418281 0.005637279 0.000358044 3 13 0.006777791 0.007561437 -0.000524764 4 13 -0.008644943 -0.008374112 0.004142938 5 17 0.000407438 -0.001027019 0.005102715 6 17 0.000725017 -0.000767051 -0.005109110 7 17 0.001291998 -0.000139265 -0.004577715 8 35 0.002385062 0.001441890 0.000301561 ------------------------------------------------------------------- Cartesian Forces: Max 0.008644943 RMS 0.004351463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007159950 RMS 0.003148154 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -3.57D-03 DEPred=-2.67D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 2.4000D+00 9.9882D-01 Trust test= 1.33D+00 RLast= 3.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03568 0.08483 0.09257 0.10761 0.14408 Eigenvalues --- 0.17088 0.17088 0.17172 0.17797 0.17849 Eigenvalues --- 0.17988 0.18242 0.20978 0.21096 0.23956 Eigenvalues --- 0.27244 1.27873 2.74786 RFO step: Lambda=-1.44306116D-03 EMin= 3.56848772D-02 Quartic linear search produced a step of 0.31353. Iteration 1 RMS(Cart)= 0.02602033 RMS(Int)= 0.00025063 Iteration 2 RMS(Cart)= 0.00035514 RMS(Int)= 0.00008198 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64201 -0.00501 0.03221 -0.02609 0.00618 4.64820 R2 4.65813 -0.00425 0.03329 -0.02620 0.00715 4.66528 R3 5.02389 -0.00716 -0.06279 -0.02743 -0.09027 4.93362 R4 5.06485 -0.00643 -0.05946 -0.02795 -0.08746 4.97739 R5 4.14553 -0.00447 -0.00067 -0.01070 -0.01137 4.13416 R6 4.14339 -0.00465 -0.00097 -0.01093 -0.01189 4.13150 R7 4.14513 -0.00391 -0.00095 -0.00892 -0.00987 4.13526 R8 4.40424 0.00085 0.00090 0.00631 0.00721 4.41145 A1 1.72383 -0.00176 -0.02775 -0.00617 -0.03364 1.69020 A2 1.55010 -0.00079 0.01461 -0.00544 0.00892 1.55902 A3 1.51022 0.00143 0.00701 0.00581 0.01282 1.52304 A4 1.85687 0.00317 -0.00514 0.01483 0.00959 1.86646 A5 1.87672 0.00245 -0.00413 0.01162 0.00744 1.88416 A6 1.89988 0.00048 -0.00031 0.00330 0.00292 1.90281 A7 1.92086 -0.00023 0.00092 0.00002 0.00084 1.92170 A8 2.25244 -0.00460 0.00270 -0.02287 -0.02027 2.23217 A9 1.49896 0.00112 0.00611 0.00581 0.01189 1.51085 A10 1.84852 0.00294 -0.00482 0.01412 0.00927 1.85779 A11 1.87068 0.00318 -0.00570 0.01439 0.00860 1.87929 A12 1.88744 0.00016 -0.00093 0.00236 0.00133 1.88876 A13 1.90839 0.00064 -0.00026 0.00381 0.00350 1.91189 A14 2.28596 -0.00517 0.00541 -0.02618 -0.02086 2.26510 D1 -0.00942 0.00020 -0.00120 0.00095 -0.00020 -0.00963 D2 -1.90558 -0.00083 -0.00282 -0.00470 -0.00751 -1.91309 D3 1.90952 0.00053 0.00183 0.00338 0.00523 1.91475 D4 0.00935 -0.00020 0.00118 -0.00094 0.00020 0.00955 D5 -1.87044 -0.00072 0.00047 -0.00522 -0.00478 -1.87522 D6 1.91152 0.00091 0.00267 0.00524 0.00789 1.91941 D7 0.00857 -0.00017 0.00120 -0.00085 0.00039 0.00896 D8 1.86110 0.00368 -0.00188 0.01690 0.01506 1.87616 D9 -1.86594 -0.00330 0.00305 -0.01536 -0.01229 -1.87823 D10 -0.00854 0.00018 -0.00120 0.00085 -0.00039 -0.00893 D11 1.83116 0.00363 -0.00433 0.01761 0.01324 1.84440 D12 -1.87214 -0.00360 0.00275 -0.01653 -0.01381 -1.88595 Item Value Threshold Converged? Maximum Force 0.007160 0.000015 NO RMS Force 0.003148 0.000010 NO Maximum Displacement 0.058860 0.000060 NO RMS Displacement 0.026101 0.000040 NO Predicted change in Energy=-9.875066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.388056 2.627137 -0.014936 2 35 0 1.082166 0.146999 -0.007291 3 13 0 -1.528390 0.171600 0.014392 4 13 0 1.075909 2.780903 -0.013828 5 17 0 -2.263679 -0.448374 -1.950558 6 17 0 -2.269396 -0.437687 1.978969 7 17 0 1.652574 3.471365 1.980992 8 35 0 1.738514 3.558188 -2.112967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.500449 0.000000 3 Al 2.459719 2.610762 0.000000 4 Al 2.468758 2.633920 3.686683 0.000000 5 Cl 3.737929 3.914771 2.187703 5.033090 0.000000 6 Cl 3.761059 3.939550 2.186295 5.051893 3.929546 7 Cl 3.733883 3.915361 4.987435 2.188285 6.794003 8 Br 3.878663 4.062127 5.164038 2.334438 5.665374 6 7 8 6 Cl 0.000000 7 Cl 5.537377 0.000000 8 Br 6.983860 4.095782 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.316398 0.069705 -1.833420 2 35 0 -0.417148 0.222698 1.662232 3 13 0 -2.146775 -0.279508 -0.227809 4 13 0 1.435544 0.589793 -0.173608 5 17 0 -2.597902 -2.420190 -0.231149 6 17 0 -3.546379 1.388078 -0.428188 7 17 0 1.823254 2.737444 -0.334440 8 35 0 2.933783 -1.200108 -0.139924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4984248 0.2502585 0.2167989 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.3734994932 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.09D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001054 -0.000235 0.000077 Ang= -0.12 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4660688269 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 3.7575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.004428973 -0.005088378 0.000266302 2 35 -0.002686841 0.002346921 0.000284717 3 13 0.003081006 0.007485659 -0.000538695 4 13 -0.008036944 -0.004281785 0.002115771 5 17 -0.000035613 -0.001015598 0.003360294 6 17 0.000205869 -0.000819663 -0.003276847 7 17 0.001254098 0.000282891 -0.003026206 8 35 0.001789451 0.001089953 0.000814664 ------------------------------------------------------------------- Cartesian Forces: Max 0.008036944 RMS 0.003235531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005136557 RMS 0.002283000 Search for a local minimum. Step number 14 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 12 13 14 DE= -1.45D-03 DEPred=-9.88D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.4000D+00 4.2335D-01 Trust test= 1.47D+00 RLast= 1.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04327 0.08136 0.09272 0.10719 0.12318 Eigenvalues --- 0.16131 0.17078 0.17088 0.17088 0.17897 Eigenvalues --- 0.17949 0.18069 0.18544 0.20876 0.21029 Eigenvalues --- 0.26895 1.27722 2.74122 RFO step: Lambda=-9.48787174D-04 EMin= 4.32727285D-02 Quartic linear search produced a step of 0.93273. Iteration 1 RMS(Cart)= 0.03065546 RMS(Int)= 0.00060110 Iteration 2 RMS(Cart)= 0.00056881 RMS(Int)= 0.00017440 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64820 -0.00514 0.00576 -0.04193 -0.03615 4.61204 R2 4.66528 -0.00452 0.00667 -0.04263 -0.03594 4.62933 R3 4.93362 -0.00315 -0.08420 0.01558 -0.06863 4.86499 R4 4.97739 -0.00286 -0.08158 0.01299 -0.06860 4.90879 R5 4.13416 -0.00272 -0.01061 -0.00629 -0.01690 4.11726 R6 4.13150 -0.00279 -0.01109 -0.00587 -0.01696 4.11454 R7 4.13526 -0.00234 -0.00921 -0.00477 -0.01398 4.12128 R8 4.41145 0.00014 0.00672 -0.00283 0.00389 4.41534 A1 1.69020 0.00014 -0.03137 0.01305 -0.01813 1.67207 A2 1.55902 -0.00073 0.00832 -0.01220 -0.00383 1.55519 A3 1.52304 0.00039 0.01196 -0.00071 0.01114 1.53418 A4 1.86646 0.00260 0.00894 0.01633 0.02508 1.89154 A5 1.88416 0.00200 0.00694 0.01266 0.01947 1.90363 A6 1.90281 0.00064 0.00273 0.00464 0.00695 1.90976 A7 1.92170 0.00002 0.00078 0.00066 0.00111 1.92281 A8 2.23217 -0.00385 -0.01890 -0.02366 -0.04279 2.18938 A9 1.51085 0.00020 0.01109 -0.00012 0.01084 1.52169 A10 1.85779 0.00244 0.00865 0.01569 0.02417 1.88196 A11 1.87929 0.00261 0.00803 0.01621 0.02404 1.90333 A12 1.88876 0.00044 0.00124 0.00458 0.00543 1.89419 A13 1.91189 0.00080 0.00326 0.00516 0.00805 1.91994 A14 2.26510 -0.00448 -0.01946 -0.02914 -0.04881 2.21629 D1 -0.00963 0.00016 -0.00019 0.00153 0.00137 -0.00825 D2 -1.91309 -0.00077 -0.00700 -0.00400 -0.01122 -1.92431 D3 1.91475 0.00045 0.00488 0.00287 0.00791 1.92266 D4 0.00955 -0.00016 0.00018 -0.00152 -0.00136 0.00819 D5 -1.87522 -0.00076 -0.00446 -0.00677 -0.01145 -1.88667 D6 1.91941 0.00087 0.00735 0.00466 0.01222 1.93163 D7 0.00896 -0.00015 0.00037 -0.00155 -0.00121 0.00775 D8 1.87616 0.00278 0.01404 0.01576 0.02981 1.90596 D9 -1.87823 -0.00244 -0.01146 -0.01484 -0.02625 -1.90449 D10 -0.00893 0.00015 -0.00036 0.00154 0.00121 -0.00772 D11 1.84440 0.00280 0.01235 0.01818 0.03053 1.87493 D12 -1.88595 -0.00273 -0.01288 -0.01589 -0.02879 -1.91474 Item Value Threshold Converged? Maximum Force 0.005137 0.000015 NO RMS Force 0.002283 0.000010 NO Maximum Displacement 0.057738 0.000060 NO RMS Displacement 0.030723 0.000040 NO Predicted change in Energy=-9.884525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.400904 2.636154 -0.014276 2 35 0 1.056234 0.169065 -0.005818 3 13 0 -1.517974 0.198522 0.012435 4 13 0 1.045355 2.766650 -0.013183 5 17 0 -2.263907 -0.474576 -1.920834 6 17 0 -2.262507 -0.456721 1.950748 7 17 0 1.675739 3.467936 1.953309 8 35 0 1.767604 3.563101 -2.087609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.481971 0.000000 3 Al 2.440587 2.574442 0.000000 4 Al 2.449738 2.597617 3.628580 0.000000 5 Cl 3.749184 3.886502 2.178762 5.009580 0.000000 6 Cl 3.764246 3.903050 2.177322 5.018873 3.871623 7 Cl 3.745528 3.886452 4.965467 2.180889 6.787723 8 Br 3.898383 4.044673 5.150301 2.336498 5.708216 6 7 8 6 Cl 0.000000 7 Cl 5.559920 0.000000 8 Br 6.979189 4.043082 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.322686 0.070838 -1.846974 2 35 0 -0.416818 0.219536 1.630547 3 13 0 -2.124580 -0.261780 -0.234830 4 13 0 1.407514 0.567959 -0.185501 5 17 0 -2.644606 -2.377457 -0.212680 6 17 0 -3.539827 1.384583 -0.400039 7 17 0 1.862203 2.697194 -0.311561 8 35 0 2.939259 -1.195480 -0.128387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5111262 0.2500421 0.2174689 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.9565115050 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000332 -0.000111 0.003041 Ang= -0.35 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4672959679 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 3.7546 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.003024826 -0.003455103 0.000131711 2 35 0.000511802 -0.000394623 0.000127734 3 13 0.000112507 0.004513234 -0.000394407 4 13 -0.004319369 -0.000570567 -0.000065134 5 17 -0.000576566 -0.000775980 0.000556937 6 17 -0.000470934 -0.000692802 -0.000404073 7 17 0.000907090 0.000706676 -0.000563624 8 35 0.000810645 0.000669165 0.000610855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004513234 RMS 0.001661959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003046225 RMS 0.001118786 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -1.23D-03 DEPred=-9.88D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.4000D+00 4.6210D-01 Trust test= 1.24D+00 RLast= 1.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04971 0.06532 0.09097 0.09267 0.10818 Eigenvalues --- 0.16851 0.16925 0.17088 0.17091 0.18002 Eigenvalues --- 0.18067 0.18177 0.18608 0.20724 0.20925 Eigenvalues --- 0.27361 1.27440 2.73479 RFO step: Lambda=-3.47754674D-04 EMin= 4.97147420D-02 Quartic linear search produced a step of 0.42776. Iteration 1 RMS(Cart)= 0.02042649 RMS(Int)= 0.00025158 Iteration 2 RMS(Cart)= 0.00026372 RMS(Int)= 0.00009067 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61204 -0.00305 -0.01547 -0.02749 -0.04295 4.56909 R2 4.62933 -0.00262 -0.01538 -0.02808 -0.04344 4.58589 R3 4.86499 0.00055 -0.02936 0.02895 -0.00043 4.86456 R4 4.90879 0.00042 -0.02934 0.02667 -0.00268 4.90611 R5 4.11726 -0.00006 -0.00723 0.00233 -0.00490 4.11236 R6 4.11454 0.00001 -0.00725 0.00296 -0.00429 4.11025 R7 4.12128 -0.00002 -0.00598 0.00235 -0.00363 4.11765 R8 4.41534 -0.00006 0.00166 0.00053 0.00220 4.41754 A1 1.67207 0.00140 -0.00775 0.01678 0.00912 1.68119 A2 1.55519 -0.00016 -0.00164 -0.00812 -0.00974 1.54544 A3 1.53418 -0.00059 0.00476 -0.00462 0.00008 1.53426 A4 1.89154 0.00121 0.01073 0.00769 0.01831 1.90985 A5 1.90363 0.00089 0.00833 0.00574 0.01400 1.91763 A6 1.90976 0.00069 0.00297 0.00340 0.00617 1.91593 A7 1.92281 0.00035 0.00048 0.00121 0.00153 1.92434 A8 2.18938 -0.00200 -0.01831 -0.01083 -0.02928 2.16009 A9 1.52169 -0.00064 0.00464 -0.00402 0.00056 1.52225 A10 1.88196 0.00120 0.01034 0.00758 0.01782 1.89978 A11 1.90333 0.00125 0.01028 0.00800 0.01817 1.92150 A12 1.89419 0.00068 0.00232 0.00384 0.00596 1.90015 A13 1.91994 0.00082 0.00344 0.00373 0.00697 1.92690 A14 2.21629 -0.00256 -0.02088 -0.01486 -0.03587 2.18042 D1 -0.00825 0.00008 0.00059 0.00097 0.00159 -0.00667 D2 -1.92431 -0.00055 -0.00480 -0.00167 -0.00655 -1.93086 D3 1.92266 0.00032 0.00338 0.00114 0.00457 1.92723 D4 0.00819 -0.00008 -0.00058 -0.00096 -0.00157 0.00661 D5 -1.88667 -0.00065 -0.00490 -0.00413 -0.00913 -1.89580 D6 1.93163 0.00066 0.00523 0.00218 0.00751 1.93914 D7 0.00775 -0.00008 -0.00052 -0.00102 -0.00155 0.00620 D8 1.90596 0.00105 0.01275 0.00577 0.01851 1.92447 D9 -1.90449 -0.00084 -0.01123 -0.00552 -0.01670 -1.92119 D10 -0.00772 0.00008 0.00052 0.00101 0.00154 -0.00618 D11 1.87493 0.00116 0.01306 0.00788 0.02094 1.89587 D12 -1.91474 -0.00108 -0.01232 -0.00632 -0.01865 -1.93339 Item Value Threshold Converged? Maximum Force 0.003046 0.000015 NO RMS Force 0.001119 0.000010 NO Maximum Displacement 0.037480 0.000060 NO RMS Displacement 0.020421 0.000040 NO Predicted change in Energy=-3.052491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.392748 2.625327 -0.013375 2 35 0 1.053701 0.169169 -0.004574 3 13 0 -1.520132 0.210945 0.010587 4 13 0 1.029964 2.765247 -0.013285 5 17 0 -2.279178 -0.492828 -1.903638 6 17 0 -2.273023 -0.470647 1.933978 7 17 0 1.693618 3.482628 1.934232 8 35 0 1.787438 3.580290 -2.069154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.466685 0.000000 3 Al 2.417859 2.574216 0.000000 4 Al 2.426750 2.596201 3.609434 0.000000 5 Cl 3.752565 3.892656 2.176168 5.013872 0.000000 6 Cl 3.761931 3.903132 2.175050 5.017227 3.837685 7 Cl 3.748839 3.891976 4.973179 2.178966 6.805631 8 Br 3.905351 4.054209 5.159247 2.337661 5.758043 6 7 8 6 Cl 0.000000 7 Cl 5.600235 0.000000 8 Br 6.994462 4.005676 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.326725 0.069402 -1.834144 2 35 0 -0.419237 0.222503 1.627922 3 13 0 -2.120994 -0.249187 -0.245075 4 13 0 1.398305 0.550940 -0.196613 5 17 0 -2.691945 -2.348818 -0.209433 6 17 0 -3.544427 1.388176 -0.399103 7 17 0 1.907254 2.666512 -0.311596 8 35 0 2.949074 -1.196858 -0.126076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5177542 0.2479077 0.2166168 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.0628088587 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.99D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000557 0.000086 0.003040 Ang= 0.35 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4676577250 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 3.7535 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000526816 -0.000858582 0.000021471 2 35 0.000495256 -0.000326018 0.000029650 3 13 0.000058090 0.001080806 -0.000193544 4 13 -0.000604550 -0.000052297 -0.000740871 5 17 -0.000557071 -0.000391053 -0.000520152 6 17 -0.000519453 -0.000363860 0.000630904 7 17 0.000455869 0.000614335 0.000405617 8 35 0.000145045 0.000296669 0.000366925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080806 RMS 0.000500882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987923 RMS 0.000480108 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -3.62D-04 DEPred=-3.05D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 2.4000D+00 2.8534D-01 Trust test= 1.19D+00 RLast= 9.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04609 0.05081 0.08628 0.09269 0.10792 Eigenvalues --- 0.16825 0.17069 0.17088 0.17121 0.18022 Eigenvalues --- 0.18103 0.18208 0.18567 0.20650 0.20887 Eigenvalues --- 0.27704 1.27267 2.73363 RFO step: Lambda=-4.06207255D-05 EMin= 4.60911302D-02 Quartic linear search produced a step of 0.25494. Iteration 1 RMS(Cart)= 0.00871270 RMS(Int)= 0.00002354 Iteration 2 RMS(Cart)= 0.00003416 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56909 -0.00055 -0.01095 -0.00261 -0.01356 4.55553 R2 4.58589 -0.00023 -0.01107 -0.00266 -0.01372 4.57217 R3 4.86456 0.00074 -0.00011 0.01048 0.01036 4.87493 R4 4.90611 0.00056 -0.00068 0.00998 0.00929 4.91540 R5 4.11236 0.00078 -0.00125 0.00442 0.00317 4.11554 R6 4.11025 0.00085 -0.00109 0.00477 0.00367 4.11392 R7 4.11765 0.00070 -0.00093 0.00396 0.00303 4.12068 R8 4.41754 -0.00017 0.00056 -0.00178 -0.00122 4.41632 A1 1.68119 0.00087 0.00233 0.00628 0.00864 1.68983 A2 1.54544 0.00033 -0.00248 0.00028 -0.00223 1.54322 A3 1.53426 -0.00059 0.00002 -0.00336 -0.00334 1.53092 A4 1.90985 0.00024 0.00467 -0.00028 0.00438 1.91423 A5 1.91763 0.00013 0.00357 -0.00056 0.00300 1.92063 A6 1.91593 0.00050 0.00157 0.00167 0.00323 1.91916 A7 1.92434 0.00036 0.00039 0.00128 0.00165 1.92599 A8 2.16009 -0.00061 -0.00747 0.00014 -0.00734 2.15275 A9 1.52225 -0.00061 0.00014 -0.00321 -0.00307 1.51918 A10 1.89978 0.00032 0.00454 0.00004 0.00458 1.90436 A11 1.92150 0.00030 0.00463 0.00000 0.00462 1.92613 A12 1.90015 0.00056 0.00152 0.00206 0.00357 1.90371 A13 1.92690 0.00058 0.00178 0.00186 0.00362 1.93052 A14 2.18042 -0.00099 -0.00914 -0.00133 -0.01049 2.16993 D1 -0.00667 0.00002 0.00040 0.00008 0.00049 -0.00618 D2 -1.93086 -0.00032 -0.00167 -0.00046 -0.00213 -1.93300 D3 1.92723 0.00020 0.00116 0.00013 0.00130 1.92853 D4 0.00661 -0.00002 -0.00040 -0.00008 -0.00048 0.00613 D5 -1.89580 -0.00042 -0.00233 -0.00116 -0.00350 -1.89930 D6 1.93914 0.00040 0.00191 0.00071 0.00263 1.94177 D7 0.00620 -0.00002 -0.00040 -0.00009 -0.00049 0.00571 D8 1.92447 0.00007 0.00472 -0.00147 0.00324 1.92772 D9 -1.92119 0.00004 -0.00426 0.00166 -0.00259 -1.92378 D10 -0.00618 0.00002 0.00039 0.00009 0.00049 -0.00569 D11 1.89587 0.00018 0.00534 -0.00083 0.00451 1.90038 D12 -1.93339 -0.00012 -0.00475 0.00114 -0.00361 -1.93700 Item Value Threshold Converged? Maximum Force 0.000988 0.000015 NO RMS Force 0.000480 0.000010 NO Maximum Displacement 0.020220 0.000060 NO RMS Displacement 0.008705 0.000040 NO Predicted change in Energy=-3.667681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385323 2.617145 -0.013499 2 35 0 1.056300 0.165865 -0.004460 3 13 0 -1.522976 0.210506 0.009755 4 13 0 1.029530 2.766827 -0.013750 5 17 0 -2.289331 -0.498689 -1.901465 6 17 0 -2.281469 -0.474932 1.931777 7 17 0 1.700013 3.493328 1.929839 8 35 0 1.792897 3.590080 -2.063424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.459824 0.000000 3 Al 2.410685 2.579701 0.000000 4 Al 2.419487 2.601117 3.612563 0.000000 5 Cl 3.753675 3.903013 2.177848 5.024133 0.000000 6 Cl 3.761399 3.911564 2.176995 5.025614 3.833324 7 Cl 3.750141 3.902293 4.985108 2.180570 6.821287 8 Br 3.905109 4.062900 5.168617 2.337015 5.780039 6 7 8 6 Cl 0.000000 7 Cl 5.621325 0.000000 8 Br 7.006170 3.995515 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.327661 0.068122 -1.823472 2 35 0 -0.420656 0.224485 1.631566 3 13 0 -2.124694 -0.245126 -0.247417 4 13 0 1.400026 0.545153 -0.198215 5 17 0 -2.711607 -2.342096 -0.211725 6 17 0 -3.549143 1.393638 -0.404605 7 17 0 1.927507 2.657673 -0.316156 8 35 0 2.953686 -1.199201 -0.127437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5188166 0.2466557 0.2158321 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.9665914936 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000328 0.000074 0.001278 Ang= 0.15 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3084144. 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) = -90.4676997663 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 3.7536 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000458042 0.000131671 -0.000004541 2 35 0.000043104 0.000065085 0.000012285 3 13 0.000216379 -0.000183951 -0.000084385 4 13 0.000476681 -0.000316065 -0.000240723 5 17 -0.000273628 -0.000122411 -0.000204670 6 17 -0.000244911 -0.000104868 0.000255335 7 17 0.000176738 0.000319524 0.000153577 8 35 0.000063679 0.000211016 0.000113121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476681 RMS 0.000222904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556822 RMS 0.000241084 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -4.20D-05 DEPred=-3.67D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 2.4000D+00 9.7240D-02 Trust test= 1.15D+00 RLast= 3.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04366 0.05192 0.08771 0.09267 0.10775 Eigenvalues --- 0.16066 0.16826 0.17088 0.17089 0.18004 Eigenvalues --- 0.18077 0.18192 0.18285 0.20636 0.20881 Eigenvalues --- 0.25538 1.27242 2.73387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-4.30302698D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19595 -0.19595 Iteration 1 RMS(Cart)= 0.00339080 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55553 0.00025 -0.00266 0.00223 -0.00043 4.55510 R2 4.57217 0.00056 -0.00269 0.00239 -0.00030 4.57187 R3 4.87493 0.00021 0.00203 -0.00096 0.00107 4.87600 R4 4.91540 0.00009 0.00182 -0.00090 0.00092 4.91632 R5 4.11554 0.00032 0.00062 0.00116 0.00178 4.11732 R6 4.11392 0.00034 0.00072 0.00127 0.00199 4.11591 R7 4.12068 0.00030 0.00059 0.00112 0.00172 4.12240 R8 4.41632 0.00000 -0.00024 0.00032 0.00008 4.41640 A1 1.68983 0.00023 0.00169 -0.00010 0.00160 1.69143 A2 1.54322 0.00031 -0.00044 0.00127 0.00083 1.54405 A3 1.53092 -0.00025 -0.00065 -0.00057 -0.00122 1.52970 A4 1.91423 0.00003 0.00086 -0.00025 0.00061 1.91484 A5 1.92063 -0.00003 0.00059 -0.00054 0.00005 1.92068 A6 1.91916 0.00030 0.00063 0.00140 0.00203 1.92119 A7 1.92599 0.00022 0.00032 0.00102 0.00135 1.92734 A8 2.15275 -0.00026 -0.00144 -0.00093 -0.00237 2.15038 A9 1.51918 -0.00028 -0.00060 -0.00060 -0.00120 1.51798 A10 1.90436 0.00009 0.00090 -0.00001 0.00089 1.90525 A11 1.92613 0.00007 0.00091 -0.00013 0.00077 1.92690 A12 1.90371 0.00034 0.00070 0.00152 0.00222 1.90593 A13 1.93052 0.00036 0.00071 0.00165 0.00236 1.93288 A14 2.16993 -0.00049 -0.00205 -0.00192 -0.00398 2.16596 D1 -0.00618 0.00001 0.00010 -0.00006 0.00003 -0.00615 D2 -1.93300 -0.00022 -0.00042 -0.00132 -0.00174 -1.93474 D3 1.92853 0.00015 0.00025 0.00076 0.00102 1.92955 D4 0.00613 -0.00001 -0.00009 0.00006 -0.00003 0.00610 D5 -1.89930 -0.00027 -0.00069 -0.00134 -0.00202 -1.90132 D6 1.94177 0.00028 0.00052 0.00159 0.00210 1.94387 D7 0.00571 0.00000 -0.00010 0.00006 -0.00003 0.00568 D8 1.92772 -0.00004 0.00064 -0.00029 0.00034 1.92806 D9 -1.92378 0.00011 -0.00051 0.00076 0.00025 -1.92353 D10 -0.00569 0.00000 0.00010 -0.00006 0.00003 -0.00566 D11 1.90038 0.00002 0.00088 -0.00018 0.00070 1.90109 D12 -1.93700 0.00000 -0.00071 0.00017 -0.00054 -1.93754 Item Value Threshold Converged? Maximum Force 0.000557 0.000015 NO RMS Force 0.000241 0.000010 NO Maximum Displacement 0.008479 0.000060 NO RMS Displacement 0.003392 0.000040 NO Predicted change in Energy=-5.002193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.383686 2.615034 -0.013854 2 35 0 1.056531 0.165093 -0.004526 3 13 0 -1.523328 0.208738 0.009405 4 13 0 1.030892 2.766554 -0.013928 5 17 0 -2.293682 -0.501188 -1.901010 6 17 0 -2.284869 -0.476381 1.931528 7 17 0 1.702552 3.497713 1.928528 8 35 0 1.795230 3.594566 -2.061372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457883 0.000000 3 Al 2.410457 2.580266 0.000000 4 Al 2.419328 2.601604 3.614832 0.000000 5 Cl 3.755035 3.906983 2.178790 5.029116 0.000000 6 Cl 3.762112 3.914684 2.178047 5.029483 3.832629 7 Cl 3.751911 3.906455 4.990660 2.181480 6.828357 8 Br 3.906062 4.066642 5.173469 2.337058 5.789656 6 7 8 6 Cl 0.000000 7 Cl 5.629650 0.000000 8 Br 7.011638 3.992151 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.328064 0.067248 -1.820739 2 35 0 -0.421451 0.225097 1.632277 3 13 0 -2.126800 -0.243642 -0.246510 4 13 0 1.401022 0.543132 -0.196873 5 17 0 -2.719599 -2.339964 -0.212579 6 17 0 -3.551114 1.396327 -0.406885 7 17 0 1.935372 2.654696 -0.317807 8 35 0 2.956107 -1.200085 -0.127987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5191362 0.2461140 0.2154600 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.9056144225 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 0.000041 0.000482 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677072185 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000513148 0.000200481 -0.000010668 2 35 0.000034622 0.000075103 0.000004609 3 13 0.000025130 -0.000324189 -0.000042783 4 13 0.000548707 -0.000190252 -0.000038944 5 17 -0.000113690 -0.000026571 -0.000005375 6 17 -0.000089615 -0.000013492 0.000031347 7 17 0.000071589 0.000151296 -0.000013340 8 35 0.000036406 0.000127625 0.000075155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548707 RMS 0.000186095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558678 RMS 0.000157198 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -7.45D-06 DEPred=-5.00D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-03 DXNew= 2.4000D+00 2.5395D-02 Trust test= 1.49D+00 RLast= 8.46D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04357 0.05426 0.09057 0.09245 0.09454 Eigenvalues --- 0.10952 0.16837 0.17088 0.17089 0.18012 Eigenvalues --- 0.18085 0.18186 0.19460 0.20434 0.20786 Eigenvalues --- 0.21380 1.27204 2.73043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.56103652D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60163 -1.86512 0.26349 Iteration 1 RMS(Cart)= 0.00419946 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55510 0.00027 0.00288 0.00098 0.00386 4.55896 R2 4.57187 0.00056 0.00313 0.00110 0.00423 4.57610 R3 4.87600 0.00014 -0.00102 0.00147 0.00045 4.87645 R4 4.91632 0.00002 -0.00097 0.00138 0.00041 4.91673 R5 4.11732 0.00005 0.00202 -0.00118 0.00084 4.11815 R6 4.11591 0.00006 0.00222 -0.00119 0.00102 4.11694 R7 4.12240 0.00006 0.00195 -0.00100 0.00095 4.12335 R8 4.41640 -0.00001 0.00045 -0.00059 -0.00013 4.41627 A1 1.69143 0.00007 0.00028 0.00026 0.00054 1.69197 A2 1.54405 0.00021 0.00191 0.00010 0.00202 1.54607 A3 1.52970 -0.00013 -0.00108 -0.00018 -0.00126 1.52844 A4 1.91484 0.00001 -0.00018 0.00021 0.00003 1.91487 A5 1.92068 -0.00003 -0.00071 0.00002 -0.00069 1.91999 A6 1.92119 0.00017 0.00241 0.00037 0.00278 1.92397 A7 1.92734 0.00012 0.00172 0.00013 0.00184 1.92918 A8 2.15038 -0.00014 -0.00186 -0.00045 -0.00231 2.14807 A9 1.51798 -0.00016 -0.00112 -0.00018 -0.00130 1.51668 A10 1.90525 0.00005 0.00022 0.00033 0.00055 1.90579 A11 1.92690 0.00004 0.00002 0.00025 0.00027 1.92718 A12 1.90593 0.00020 0.00261 0.00042 0.00303 1.90896 A13 1.93288 0.00022 0.00282 0.00051 0.00332 1.93620 A14 2.16596 -0.00030 -0.00361 -0.00102 -0.00463 2.16132 D1 -0.00615 0.00000 -0.00008 -0.00006 -0.00014 -0.00628 D2 -1.93474 -0.00014 -0.00223 -0.00041 -0.00264 -1.93738 D3 1.92955 0.00008 0.00129 0.00001 0.00130 1.93084 D4 0.00610 0.00000 0.00007 0.00006 0.00014 0.00623 D5 -1.90132 -0.00016 -0.00232 -0.00034 -0.00266 -1.90398 D6 1.94387 0.00018 0.00267 0.00056 0.00323 1.94710 D7 0.00568 0.00000 0.00007 0.00006 0.00013 0.00581 D8 1.92806 -0.00002 -0.00030 0.00025 -0.00006 1.92800 D9 -1.92353 0.00007 0.00108 0.00009 0.00118 -1.92235 D10 -0.00566 0.00000 -0.00007 -0.00006 -0.00013 -0.00579 D11 1.90109 0.00002 -0.00006 0.00026 0.00019 1.90128 D12 -1.93754 0.00000 0.00009 -0.00030 -0.00021 -1.93775 Item Value Threshold Converged? Maximum Force 0.000559 0.000015 NO RMS Force 0.000157 0.000010 NO Maximum Displacement 0.011029 0.000060 NO RMS Displacement 0.004199 0.000040 NO Predicted change in Energy=-3.872238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.383175 2.613694 -0.014553 2 35 0 1.056480 0.164230 -0.004695 3 13 0 -1.523659 0.205405 0.008978 4 13 0 1.033603 2.765933 -0.014062 5 17 0 -2.298953 -0.504411 -1.899983 6 17 0 -2.288645 -0.477868 1.931004 7 17 0 1.705582 3.502745 1.926712 8 35 0 1.798404 3.600402 -2.058629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457150 0.000000 3 Al 2.412499 2.580504 0.000000 4 Al 2.421568 2.601821 3.618899 0.000000 5 Cl 3.757137 3.911283 2.179232 5.035651 0.000000 6 Cl 3.763353 3.917790 2.178588 5.034170 3.831093 7 Cl 3.754909 3.911182 4.997815 2.181984 6.836461 8 Br 3.908233 4.071410 5.180455 2.336988 5.801982 6 7 8 6 Cl 0.000000 7 Cl 5.639073 0.000000 8 Br 7.018079 3.987618 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.328635 0.065683 -1.819245 2 35 0 -0.422622 0.225800 1.632916 3 13 0 -2.130174 -0.241926 -0.244449 4 13 0 1.402699 0.540836 -0.194220 5 17 0 -2.729654 -2.336850 -0.213312 6 17 0 -3.553009 1.399567 -0.409637 7 17 0 1.944788 2.650682 -0.319688 8 35 0 2.959418 -1.200950 -0.128496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5195542 0.2454121 0.2150045 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8240864153 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 0.000062 0.000590 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677128405 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000263315 -0.000016395 -0.000015634 2 35 0.000057755 0.000073257 -0.000007557 3 13 -0.000139559 -0.000043628 -0.000005424 4 13 0.000250083 -0.000047282 0.000089337 5 17 0.000025097 0.000010155 0.000073566 6 17 0.000038943 0.000015884 -0.000066722 7 17 0.000007024 -0.000012618 -0.000070987 8 35 0.000023971 0.000020627 0.000003421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263315 RMS 0.000089303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269416 RMS 0.000058112 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -5.62D-06 DEPred=-3.87D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 2.4000D+00 3.4223D-02 Trust test= 1.45D+00 RLast= 1.14D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04298 0.05130 0.06647 0.09094 0.09311 Eigenvalues --- 0.10977 0.16842 0.17088 0.17089 0.18008 Eigenvalues --- 0.18086 0.18179 0.19952 0.20274 0.20712 Eigenvalues --- 0.21370 1.27184 2.72689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.31479564D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47591 -0.99637 0.55686 -0.03639 Iteration 1 RMS(Cart)= 0.00086215 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55896 0.00001 0.00157 0.00002 0.00159 4.56055 R2 4.57610 0.00027 0.00167 0.00012 0.00179 4.57789 R3 4.87645 0.00007 0.00004 -0.00033 -0.00029 4.87615 R4 4.91673 -0.00007 0.00005 -0.00043 -0.00037 4.91635 R5 4.11815 -0.00008 -0.00041 -0.00009 -0.00050 4.11765 R6 4.11694 -0.00008 -0.00041 -0.00007 -0.00048 4.11645 R7 4.12335 -0.00007 -0.00033 -0.00007 -0.00040 4.12295 R8 4.41627 0.00001 -0.00015 0.00035 0.00020 4.41647 A1 1.69197 -0.00001 -0.00026 0.00007 -0.00019 1.69178 A2 1.54607 0.00005 0.00045 0.00024 0.00069 1.54676 A3 1.52844 -0.00001 -0.00009 -0.00016 -0.00025 1.52819 A4 1.91487 0.00003 -0.00014 0.00029 0.00015 1.91502 A5 1.91999 0.00001 -0.00024 0.00021 -0.00004 1.91995 A6 1.92397 0.00000 0.00038 -0.00005 0.00033 1.92430 A7 1.92918 -0.00002 0.00024 -0.00016 0.00007 1.92925 A8 2.14807 -0.00001 -0.00014 -0.00012 -0.00026 2.14781 A9 1.51668 -0.00003 -0.00011 -0.00016 -0.00026 1.51642 A10 1.90579 0.00005 -0.00004 0.00035 0.00031 1.90610 A11 1.92718 0.00003 -0.00010 0.00026 0.00016 1.92733 A12 1.90896 0.00001 0.00042 -0.00002 0.00040 1.90936 A13 1.93620 0.00001 0.00049 0.00000 0.00049 1.93669 A14 2.16132 -0.00006 -0.00052 -0.00035 -0.00086 2.16046 D1 -0.00628 -0.00001 -0.00006 -0.00008 -0.00014 -0.00642 D2 -1.93738 0.00000 -0.00043 0.00001 -0.00042 -1.93779 D3 1.93084 -0.00003 0.00013 -0.00029 -0.00016 1.93069 D4 0.00623 0.00001 0.00006 0.00008 0.00014 0.00637 D5 -1.90398 0.00000 -0.00034 0.00013 -0.00021 -1.90419 D6 1.94710 0.00001 0.00054 0.00004 0.00058 1.94767 D7 0.00581 0.00001 0.00006 0.00007 0.00013 0.00594 D8 1.92800 0.00003 -0.00009 0.00032 0.00023 1.92823 D9 -1.92235 0.00000 0.00033 -0.00007 0.00026 -1.92209 D10 -0.00579 -0.00001 -0.00006 -0.00007 -0.00013 -0.00592 D11 1.90128 0.00003 -0.00011 0.00024 0.00013 1.90141 D12 -1.93775 -0.00003 0.00005 -0.00029 -0.00024 -1.93800 Item Value Threshold Converged? Maximum Force 0.000269 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.002095 0.000060 NO RMS Displacement 0.000862 0.000040 NO Predicted change in Energy=-2.978047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.383709 2.613927 -0.014822 2 35 0 1.055974 0.164483 -0.004795 3 13 0 -1.524022 0.204789 0.008881 4 13 0 1.034030 2.765997 -0.013998 5 17 0 -2.299668 -0.505414 -1.899490 6 17 0 -2.288832 -0.478268 1.930765 7 17 0 1.706353 3.503191 1.926271 8 35 0 1.799513 3.601425 -2.058040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457157 0.000000 3 Al 2.413338 2.580348 0.000000 4 Al 2.422516 2.601623 3.619937 0.000000 5 Cl 3.757824 3.911389 2.178966 5.036938 0.000000 6 Cl 3.763806 3.917557 2.178334 5.034757 3.830366 7 Cl 3.755944 3.911391 4.999116 2.181769 6.837657 8 Br 3.909321 4.072007 5.182199 2.337094 5.804700 6 7 8 6 Cl 0.000000 7 Cl 5.640350 0.000000 8 Br 7.019190 3.986610 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.328896 0.065315 -1.819714 2 35 0 -0.422833 0.225712 1.632442 3 13 0 -2.131040 -0.241657 -0.244201 4 13 0 1.403028 0.540503 -0.193915 5 17 0 -2.731750 -2.335952 -0.213025 6 17 0 -3.553112 1.400155 -0.409442 7 17 0 1.946324 2.649814 -0.319429 8 35 0 2.960277 -1.200959 -0.128359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197431 0.2452820 0.2149209 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8118959431 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000006 0.000106 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677132969 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000156734 -0.000107131 -0.000015946 2 35 0.000086859 0.000055022 -0.000011951 3 13 -0.000108011 0.000113118 -0.000001791 4 13 0.000128559 -0.000038614 0.000018419 5 17 0.000010296 -0.000007251 0.000007031 6 17 0.000020452 -0.000003453 -0.000000302 7 17 0.000012922 -0.000007764 -0.000007538 8 35 0.000005657 -0.000003928 0.000012079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156734 RMS 0.000061560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151931 RMS 0.000038573 Search for a local minimum. Step number 20 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 12 13 14 15 16 17 18 19 20 DE= -4.56D-07 DEPred=-2.98D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.10D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04270 0.05190 0.06048 0.09004 0.09332 Eigenvalues --- 0.11584 0.14988 0.16908 0.17089 0.17090 Eigenvalues --- 0.18009 0.18117 0.18201 0.20068 0.20688 Eigenvalues --- 0.21259 1.26110 2.67606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.67326897D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31336 -0.31170 -0.06856 0.08320 -0.01630 Iteration 1 RMS(Cart)= 0.00032230 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56055 -0.00009 0.00031 0.00008 0.00039 4.56094 R2 4.57789 0.00015 0.00036 0.00018 0.00055 4.57844 R3 4.87615 0.00008 0.00001 0.00018 0.00019 4.87634 R4 4.91635 -0.00006 -0.00003 0.00007 0.00004 4.91639 R5 4.11765 -0.00001 -0.00022 0.00009 -0.00013 4.11752 R6 4.11645 -0.00001 -0.00022 0.00010 -0.00012 4.11634 R7 4.12295 -0.00001 -0.00019 0.00009 -0.00010 4.12284 R8 4.41647 -0.00001 0.00004 -0.00012 -0.00008 4.41639 A1 1.69178 -0.00001 -0.00002 -0.00007 -0.00009 1.69168 A2 1.54676 0.00000 0.00013 -0.00005 0.00008 1.54683 A3 1.52819 0.00001 -0.00005 0.00006 0.00001 1.52820 A4 1.91502 0.00002 0.00008 0.00008 0.00015 1.91517 A5 1.91995 0.00001 0.00003 0.00004 0.00007 1.92002 A6 1.92430 -0.00002 0.00003 -0.00009 -0.00006 1.92424 A7 1.92925 -0.00003 -0.00004 -0.00015 -0.00018 1.92907 A8 2.14781 0.00001 -0.00005 0.00006 0.00002 2.14783 A9 1.51642 0.00000 -0.00005 0.00006 0.00001 1.51643 A10 1.90610 0.00003 0.00011 0.00012 0.00024 1.90634 A11 1.92733 0.00002 0.00007 0.00003 0.00011 1.92744 A12 1.90936 -0.00001 0.00004 -0.00005 -0.00001 1.90935 A13 1.93669 -0.00001 0.00006 -0.00007 -0.00001 1.93667 A14 2.16046 -0.00001 -0.00018 -0.00006 -0.00024 2.16022 D1 -0.00642 -0.00001 -0.00004 -0.00009 -0.00013 -0.00656 D2 -1.93779 0.00001 -0.00005 -0.00003 -0.00008 -1.93788 D3 1.93069 -0.00003 -0.00009 -0.00023 -0.00032 1.93037 D4 0.00637 0.00001 0.00004 0.00009 0.00013 0.00651 D5 -1.90419 0.00002 0.00001 0.00011 0.00012 -1.90407 D6 1.94767 -0.00001 0.00009 0.00004 0.00013 1.94780 D7 0.00594 0.00001 0.00004 0.00009 0.00012 0.00606 D8 1.92823 0.00003 0.00010 0.00018 0.00028 1.92851 D9 -1.92209 -0.00001 0.00002 0.00004 0.00006 -1.92203 D10 -0.00592 -0.00001 -0.00004 -0.00009 -0.00012 -0.00604 D11 1.90141 0.00002 0.00007 0.00007 0.00013 1.90154 D12 -1.93800 -0.00002 -0.00010 -0.00014 -0.00024 -1.93823 Item Value Threshold Converged? Maximum Force 0.000152 0.000015 NO RMS Force 0.000039 0.000010 NO Maximum Displacement 0.000846 0.000060 NO RMS Displacement 0.000322 0.000040 NO Predicted change in Energy=-5.371901D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.384051 2.614139 -0.015035 2 35 0 1.055827 0.164573 -0.004924 3 13 0 -1.524271 0.204787 0.008815 4 13 0 1.033984 2.766109 -0.013962 5 17 0 -2.299791 -0.505861 -1.899360 6 17 0 -2.288611 -0.478337 1.930791 7 17 0 1.706625 3.503122 1.926205 8 35 0 1.799928 3.601600 -2.057757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457381 0.000000 3 Al 2.413547 2.580448 0.000000 4 Al 2.422806 2.601644 3.620160 0.000000 5 Cl 3.758146 3.911335 2.178895 5.037318 0.000000 6 Cl 3.764024 3.917346 2.178272 5.034693 3.830267 7 Cl 3.756459 3.911356 4.999409 2.181715 6.838002 8 Br 3.909669 4.071973 5.182601 2.337052 5.805517 6 7 8 6 Cl 0.000000 7 Cl 5.640386 0.000000 8 Br 7.019299 3.986270 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.328989 0.065125 -1.820097 2 35 0 -0.422832 0.225543 1.632285 3 13 0 -2.131262 -0.241569 -0.244357 4 13 0 1.403082 0.540376 -0.194041 5 17 0 -2.732463 -2.335643 -0.212837 6 17 0 -3.552918 1.400566 -0.409156 7 17 0 1.946704 2.649571 -0.319148 8 35 0 2.960450 -1.200914 -0.128278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197871 0.2452528 0.2149048 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8081260407 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000002 0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677133832 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000121847 -0.000135140 -0.000014238 2 35 0.000075465 0.000065734 -0.000012584 3 13 -0.000078948 0.000142444 0.000000471 4 13 0.000102788 -0.000056811 0.000011531 5 17 0.000001683 -0.000007736 -0.000009140 6 17 0.000010391 -0.000004722 0.000015033 7 17 0.000008190 -0.000003319 0.000009211 8 35 0.000002280 -0.000000451 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142444 RMS 0.000059374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123858 RMS 0.000035542 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -8.63D-08 DEPred=-5.37D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.05D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.04132 0.04744 0.05450 0.08753 0.09096 Eigenvalues --- 0.09523 0.13994 0.17073 0.17088 0.17135 Eigenvalues --- 0.18014 0.18146 0.18374 0.20661 0.20672 Eigenvalues --- 0.21311 1.18930 2.45577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.72025861D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.19899 -1.15158 -0.14793 0.19775 -0.09723 Iteration 1 RMS(Cart)= 0.00045237 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56094 -0.00012 0.00012 0.00001 0.00013 4.56107 R2 4.57844 0.00012 0.00029 0.00013 0.00042 4.57886 R3 4.87634 0.00007 0.00027 0.00001 0.00029 4.87663 R4 4.91639 -0.00007 0.00008 -0.00013 -0.00005 4.91634 R5 4.11752 0.00001 -0.00010 0.00006 -0.00003 4.11748 R6 4.11634 0.00001 -0.00007 0.00007 0.00000 4.11633 R7 4.12284 0.00001 -0.00007 0.00006 -0.00001 4.12284 R8 4.41639 0.00000 -0.00007 0.00008 0.00002 4.41641 A1 1.69168 0.00000 -0.00002 0.00001 -0.00001 1.69167 A2 1.54683 0.00000 0.00000 0.00006 0.00006 1.54689 A3 1.52820 0.00001 0.00000 -0.00004 -0.00003 1.52816 A4 1.91517 0.00001 0.00025 0.00001 0.00026 1.91543 A5 1.92002 0.00000 0.00016 -0.00002 0.00013 1.92015 A6 1.92424 -0.00001 -0.00014 -0.00003 -0.00017 1.92407 A7 1.92907 -0.00002 -0.00027 -0.00008 -0.00035 1.92872 A8 2.14783 0.00001 0.00001 0.00012 0.00012 2.14795 A9 1.51643 -0.00001 0.00001 -0.00003 -0.00002 1.51641 A10 1.90634 0.00001 0.00033 0.00002 0.00035 1.90669 A11 1.92744 0.00000 0.00018 -0.00005 0.00013 1.92757 A12 1.90935 -0.00001 -0.00008 -0.00001 -0.00009 1.90926 A13 1.93667 -0.00001 -0.00010 -0.00002 -0.00012 1.93656 A14 2.16022 0.00000 -0.00025 0.00006 -0.00019 2.16003 D1 -0.00656 -0.00001 -0.00015 -0.00011 -0.00026 -0.00681 D2 -1.93788 0.00000 -0.00002 -0.00006 -0.00008 -1.93796 D3 1.93037 -0.00003 -0.00042 -0.00021 -0.00063 1.92973 D4 0.00651 0.00001 0.00015 0.00011 0.00026 0.00676 D5 -1.90407 0.00002 0.00020 0.00013 0.00033 -1.90374 D6 1.94780 0.00000 0.00006 0.00007 0.00013 1.94794 D7 0.00606 0.00001 0.00014 0.00010 0.00024 0.00630 D8 1.92851 0.00002 0.00039 0.00009 0.00048 1.92900 D9 -1.92203 0.00000 -0.00001 0.00015 0.00014 -1.92189 D10 -0.00604 -0.00001 -0.00014 -0.00010 -0.00024 -0.00628 D11 1.90154 0.00000 0.00022 -0.00010 0.00012 1.90166 D12 -1.93823 -0.00001 -0.00033 -0.00004 -0.00036 -1.93860 Item Value Threshold Converged? Maximum Force 0.000124 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.001180 0.000060 NO RMS Displacement 0.000452 0.000040 NO Predicted change in Energy=-4.697449D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.384421 2.614332 -0.015422 2 35 0 1.055598 0.164774 -0.005188 3 13 0 -1.524652 0.204914 0.008710 4 13 0 1.033835 2.766286 -0.013898 5 17 0 -2.299919 -0.506486 -1.899267 6 17 0 -2.288135 -0.478306 1.930990 7 17 0 1.706867 3.502853 1.926298 8 35 0 1.800467 3.601763 -2.057451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457474 0.000000 3 Al 2.413615 2.580600 0.000000 4 Al 2.423027 2.601617 3.620358 0.000000 5 Cl 3.758525 3.911218 2.178877 5.037814 0.000000 6 Cl 3.764256 3.917000 2.178269 5.034427 3.830379 7 Cl 3.757101 3.911209 4.999625 2.181710 6.838426 8 Br 3.910041 4.071793 5.183051 2.337061 5.806539 6 7 8 6 Cl 0.000000 7 Cl 5.640008 0.000000 8 Br 7.019351 3.986075 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329114 0.064854 -1.820474 2 35 0 -0.422769 0.225172 1.632011 3 13 0 -2.131490 -0.241505 -0.244682 4 13 0 1.403091 0.540283 -0.194284 5 17 0 -2.733313 -2.335374 -0.212605 6 17 0 -3.552539 1.401233 -0.408652 7 17 0 1.946868 2.649476 -0.318662 8 35 0 2.960679 -1.200811 -0.128204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198295 0.2452317 0.2148875 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8045141600 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000007 0.000038 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677134695 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000102109 -0.000144163 -0.000011180 2 35 0.000064231 0.000072002 -0.000012808 3 13 -0.000046983 0.000143542 0.000004325 4 13 0.000100877 -0.000074482 0.000004304 5 17 -0.000006274 -0.000001384 -0.000010038 6 17 0.000000537 0.000000480 0.000013957 7 17 -0.000003810 0.000000711 0.000013026 8 35 -0.000006469 0.000003295 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144163 RMS 0.000057720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139554 RMS 0.000034243 Search for a local minimum. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 DE= -8.63D-08 DEPred=-4.70D-08 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.38D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.02963 0.04241 0.05117 0.06963 0.09121 Eigenvalues --- 0.09700 0.15786 0.17085 0.17088 0.17522 Eigenvalues --- 0.18035 0.18155 0.19187 0.20645 0.21001 Eigenvalues --- 0.22635 1.09835 2.26964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.04942120D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79120 -0.82794 -0.04143 0.08468 -0.00650 Iteration 1 RMS(Cart)= 0.00043107 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56107 -0.00014 -0.00001 -0.00008 -0.00009 4.56098 R2 4.57886 0.00009 0.00020 0.00007 0.00026 4.57912 R3 4.87663 0.00007 0.00025 0.00005 0.00030 4.87692 R4 4.91634 -0.00008 -0.00001 -0.00013 -0.00014 4.91620 R5 4.11748 0.00001 0.00002 -0.00001 0.00001 4.11749 R6 4.11633 0.00001 0.00004 0.00000 0.00004 4.11638 R7 4.12284 0.00001 0.00003 0.00000 0.00003 4.12287 R8 4.41641 0.00000 0.00000 -0.00002 -0.00002 4.41639 A1 1.69167 0.00000 0.00001 -0.00003 -0.00002 1.69166 A2 1.54689 -0.00001 0.00000 -0.00001 -0.00001 1.54689 A3 1.52816 0.00001 -0.00002 0.00001 0.00000 1.52816 A4 1.91543 -0.00001 0.00018 0.00002 0.00020 1.91563 A5 1.92015 -0.00001 0.00010 -0.00002 0.00008 1.92023 A6 1.92407 0.00000 -0.00014 0.00001 -0.00013 1.92393 A7 1.92872 0.00000 -0.00027 -0.00005 -0.00031 1.92840 A8 2.14795 0.00001 0.00010 0.00002 0.00013 2.14808 A9 1.51641 0.00000 0.00000 0.00002 0.00002 1.51643 A10 1.90669 -0.00001 0.00024 0.00000 0.00025 1.90694 A11 1.92757 -0.00001 0.00009 -0.00005 0.00004 1.92761 A12 1.90926 0.00000 -0.00008 0.00003 -0.00005 1.90921 A13 1.93656 0.00000 -0.00011 0.00003 -0.00008 1.93647 A14 2.16003 0.00001 -0.00010 -0.00002 -0.00012 2.15991 D1 -0.00681 -0.00001 -0.00019 -0.00013 -0.00032 -0.00713 D2 -1.93796 -0.00001 -0.00005 -0.00015 -0.00020 -1.93816 D3 1.92973 -0.00001 -0.00047 -0.00018 -0.00064 1.92909 D4 0.00676 0.00001 0.00019 0.00013 0.00032 0.00708 D5 -1.90374 0.00001 0.00026 0.00009 0.00034 -1.90339 D6 1.94794 0.00001 0.00008 0.00016 0.00024 1.94818 D7 0.00630 0.00001 0.00017 0.00012 0.00030 0.00660 D8 1.92900 0.00000 0.00035 0.00014 0.00050 1.92949 D9 -1.92189 0.00001 0.00010 0.00014 0.00024 -1.92165 D10 -0.00628 -0.00001 -0.00017 -0.00012 -0.00029 -0.00657 D11 1.90166 -0.00002 0.00008 -0.00011 -0.00003 1.90163 D12 -1.93860 0.00001 -0.00026 -0.00008 -0.00034 -1.93893 Item Value Threshold Converged? Maximum Force 0.000140 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.001026 0.000060 NO RMS Displacement 0.000431 0.000040 NO Predicted change in Energy=-3.919212D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.384680 2.614432 -0.015891 2 35 0 1.055480 0.164908 -0.005529 3 13 0 -1.524925 0.205069 0.008599 4 13 0 1.033719 2.766345 -0.013843 5 17 0 -2.300110 -0.507028 -1.899159 6 17 0 -2.287611 -0.478073 1.931249 7 17 0 1.706883 3.502523 1.926475 8 35 0 1.800884 3.601956 -2.057129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457550 0.000000 3 Al 2.413565 2.580756 0.000000 4 Al 2.423166 2.601541 3.620400 0.000000 5 Cl 3.758753 3.911179 2.178884 5.038235 0.000000 6 Cl 3.764336 3.916733 2.178292 5.033971 3.830538 7 Cl 3.757559 3.911092 4.999603 2.181729 6.838711 8 Br 3.910201 4.071607 5.183346 2.337051 5.807483 6 7 8 6 Cl 0.000000 7 Cl 5.639251 0.000000 8 Br 7.019230 3.985953 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329196 0.064513 -1.820704 2 35 0 -0.422675 0.224739 1.631867 3 13 0 -2.131616 -0.241455 -0.244961 4 13 0 1.403034 0.540205 -0.194410 5 17 0 -2.734104 -2.335133 -0.212494 6 17 0 -3.552018 1.401939 -0.408282 7 17 0 1.946778 2.649455 -0.318283 8 35 0 2.960868 -1.200651 -0.128216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198548 0.2452222 0.2148803 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8028787491 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000008 0.000029 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677135401 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000091910 -0.000142999 -0.000007833 2 35 0.000053070 0.000074749 -0.000012461 3 13 -0.000027231 0.000131409 0.000008150 4 13 0.000106116 -0.000082466 0.000005388 5 17 -0.000010113 0.000004529 -0.000004895 6 17 -0.000005199 0.000005199 0.000006716 7 17 -0.000014238 0.000001688 0.000010639 8 35 -0.000010495 0.000007891 -0.000005702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142999 RMS 0.000055697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141590 RMS 0.000034472 Search for a local minimum. Step number 23 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.06D-08 DEPred=-3.92D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.37D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.01627 0.04202 0.05177 0.06727 0.09098 Eigenvalues --- 0.09608 0.16424 0.17086 0.17088 0.17687 Eigenvalues --- 0.18057 0.18160 0.18739 0.20583 0.20922 Eigenvalues --- 0.27414 0.94128 2.09172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.92384466D-08. DidBck=F Rises=F RFO-DIIS coefs: 6.56877 -8.57243 2.44551 0.87977 -0.32162 Iteration 1 RMS(Cart)= 0.00135575 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56098 -0.00014 -0.00062 -0.00011 -0.00073 4.56025 R2 4.57912 0.00008 0.00048 0.00009 0.00057 4.57969 R3 4.87692 0.00006 0.00058 0.00028 0.00086 4.87778 R4 4.91620 -0.00008 -0.00079 0.00003 -0.00076 4.91544 R5 4.11749 0.00001 0.00009 -0.00008 0.00001 4.11751 R6 4.11638 0.00001 0.00017 -0.00008 0.00010 4.11647 R7 4.12287 0.00001 0.00015 -0.00007 0.00007 4.12294 R8 4.41639 0.00000 -0.00004 0.00009 0.00005 4.41643 A1 1.69166 0.00000 -0.00006 0.00006 0.00000 1.69166 A2 1.54689 -0.00001 -0.00004 -0.00001 -0.00005 1.54683 A3 1.52816 0.00001 0.00001 -0.00003 -0.00002 1.52814 A4 1.91563 -0.00002 0.00031 0.00000 0.00032 1.91594 A5 1.92023 -0.00002 -0.00002 -0.00001 -0.00003 1.92020 A6 1.92393 0.00001 -0.00007 -0.00003 -0.00010 1.92384 A7 1.92840 0.00001 -0.00055 -0.00004 -0.00059 1.92781 A8 2.14808 0.00000 0.00025 0.00007 0.00032 2.14840 A9 1.51643 0.00000 0.00008 -0.00002 0.00006 1.51649 A10 1.90694 -0.00002 0.00030 -0.00009 0.00021 1.90715 A11 1.92761 -0.00002 -0.00019 -0.00006 -0.00025 1.92736 A12 1.90921 0.00001 0.00013 -0.00002 0.00011 1.90932 A13 1.93647 0.00001 0.00006 0.00000 0.00007 1.93654 A14 2.15991 0.00002 -0.00026 0.00013 -0.00013 2.15979 D1 -0.00713 -0.00001 -0.00097 -0.00016 -0.00114 -0.00827 D2 -1.93816 -0.00002 -0.00093 -0.00012 -0.00105 -1.93921 D3 1.92909 0.00001 -0.00156 -0.00022 -0.00178 1.92731 D4 0.00708 0.00001 0.00097 0.00016 0.00113 0.00821 D5 -1.90339 0.00000 0.00079 0.00019 0.00098 -1.90241 D6 1.94818 0.00002 0.00105 0.00015 0.00120 1.94938 D7 0.00660 0.00001 0.00090 0.00015 0.00105 0.00765 D8 1.92949 -0.00001 0.00123 0.00014 0.00137 1.93087 D9 -1.92165 0.00002 0.00097 0.00018 0.00115 -1.92050 D10 -0.00657 -0.00001 -0.00090 -0.00015 -0.00105 -0.00762 D11 1.90163 -0.00003 -0.00054 -0.00025 -0.00079 1.90084 D12 -1.93893 0.00002 -0.00073 -0.00007 -0.00080 -1.93974 Item Value Threshold Converged? Maximum Force 0.000142 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.003071 0.000060 NO RMS Displacement 0.001356 0.000040 NO Predicted change in Energy=-2.026396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.384951 2.614308 -0.017516 2 35 0 1.055514 0.165052 -0.006789 3 13 0 -1.525339 0.205354 0.008296 4 13 0 1.033759 2.766093 -0.013730 5 17 0 -2.301091 -0.508357 -1.898635 6 17 0 -2.286135 -0.476737 1.932125 7 17 0 1.706070 3.501476 1.927226 8 35 0 1.801812 3.602941 -2.056205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457578 0.000000 3 Al 2.413179 2.581212 0.000000 4 Al 2.423470 2.601141 3.620338 0.000000 5 Cl 3.758851 3.911440 2.178890 5.039455 0.000000 6 Cl 3.764013 3.916364 2.178343 5.032295 3.830920 7 Cl 3.758124 3.910930 4.998871 2.181766 6.839102 8 Br 3.910129 4.071381 5.184177 2.337076 5.810457 6 7 8 6 Cl 0.000000 7 Cl 5.635948 0.000000 8 Br 7.018680 3.985874 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329315 0.063287 -1.820710 2 35 0 -0.422358 0.223275 1.631911 3 13 0 -2.131847 -0.241364 -0.245431 4 13 0 1.402778 0.540072 -0.194138 5 17 0 -2.736415 -2.334445 -0.212694 6 17 0 -3.550205 1.403953 -0.407814 7 17 0 1.945622 2.649612 -0.317687 8 35 0 2.961593 -1.199965 -0.128603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198964 0.2452030 0.2148727 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8030581460 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 -0.000023 0.000048 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677138092 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000079412 -0.000118308 0.000000753 2 35 0.000030496 0.000063391 -0.000010721 3 13 0.000000977 0.000101269 0.000016929 4 13 0.000110396 -0.000068956 -0.000004614 5 17 -0.000011723 0.000008392 0.000005643 6 17 -0.000012124 0.000005701 -0.000009027 7 17 -0.000025921 -0.000000632 0.000004450 8 35 -0.000012690 0.000009143 -0.000003412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118308 RMS 0.000047576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119070 RMS 0.000031548 Search for a local minimum. Step number 24 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.69D-07 DEPred=-2.03D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.34D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00586 0.04248 0.05368 0.06694 0.09104 Eigenvalues --- 0.09682 0.16073 0.16870 0.17087 0.17090 Eigenvalues --- 0.17718 0.18135 0.18191 0.20593 0.21054 Eigenvalues --- 0.33341 0.67105 1.95125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.80447462D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.14421 -6.61638 2.92794 1.44125 -0.89702 Iteration 1 RMS(Cart)= 0.00310172 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56025 -0.00012 -0.00169 -0.00011 -0.00180 4.55845 R2 4.57969 0.00006 0.00116 0.00008 0.00124 4.58094 R3 4.87778 0.00004 0.00170 -0.00008 0.00162 4.87940 R4 4.91544 -0.00006 -0.00182 -0.00028 -0.00210 4.91335 R5 4.11751 0.00000 -0.00011 -0.00001 -0.00012 4.11738 R6 4.11647 -0.00001 0.00004 -0.00001 0.00003 4.11650 R7 4.12294 0.00000 0.00002 -0.00001 0.00000 4.12294 R8 4.41643 0.00000 0.00013 -0.00011 0.00003 4.41646 A1 1.69166 0.00000 -0.00002 -0.00001 -0.00004 1.69162 A2 1.54683 0.00000 -0.00011 0.00006 -0.00005 1.54678 A3 1.52814 0.00001 -0.00004 -0.00003 -0.00007 1.52807 A4 1.91594 -0.00002 0.00030 0.00009 0.00039 1.91633 A5 1.92020 -0.00001 -0.00038 0.00012 -0.00025 1.91995 A6 1.92384 0.00002 0.00019 -0.00002 0.00016 1.92400 A7 1.92781 0.00003 -0.00076 0.00005 -0.00070 1.92711 A8 2.14840 -0.00001 0.00051 -0.00016 0.00034 2.14874 A9 1.51649 -0.00001 0.00014 -0.00002 0.00011 1.51661 A10 1.90715 -0.00004 -0.00017 -0.00011 -0.00028 1.90687 A11 1.92736 -0.00002 -0.00091 0.00008 -0.00083 1.92653 A12 1.90932 0.00001 0.00055 -0.00003 0.00052 1.90984 A13 1.93654 0.00002 0.00054 0.00005 0.00059 1.93713 A14 2.15979 0.00002 -0.00009 0.00002 -0.00007 2.15971 D1 -0.00827 0.00000 -0.00244 -0.00012 -0.00256 -0.01083 D2 -1.93921 -0.00002 -0.00265 -0.00010 -0.00275 -1.94195 D3 1.92731 0.00003 -0.00330 -0.00006 -0.00337 1.92394 D4 0.00821 0.00000 0.00243 0.00012 0.00255 0.01076 D5 -1.90241 -0.00001 0.00181 0.00017 0.00198 -1.90044 D6 1.94938 0.00002 0.00299 0.00017 0.00316 1.95254 D7 0.00765 0.00000 0.00226 0.00011 0.00238 0.01003 D8 1.93087 -0.00001 0.00258 0.00020 0.00278 1.93365 D9 -1.92050 0.00001 0.00276 -0.00001 0.00274 -1.91775 D10 -0.00762 0.00000 -0.00225 -0.00011 -0.00236 -0.00998 D11 1.90084 -0.00005 -0.00234 -0.00024 -0.00258 1.89826 D12 -1.93974 0.00002 -0.00137 -0.00020 -0.00157 -1.94131 Item Value Threshold Converged? Maximum Force 0.000119 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.006811 0.000060 NO RMS Displacement 0.003102 0.000040 NO Predicted change in Energy=-1.064978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385004 2.613689 -0.021120 2 35 0 1.055971 0.165157 -0.009746 3 13 0 -1.525719 0.205741 0.007769 4 13 0 1.034379 2.765096 -0.013665 5 17 0 -2.303689 -0.510927 -1.897076 6 17 0 -2.283291 -0.473428 1.933920 7 17 0 1.703374 3.499231 1.928911 8 35 0 1.803619 3.605571 -2.054220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457427 0.000000 3 Al 2.412229 2.582068 0.000000 4 Al 2.424127 2.600031 3.620063 0.000000 5 Cl 3.758512 3.912342 2.178826 5.042049 0.000000 6 Cl 3.762896 3.916159 2.178358 5.028723 3.831233 7 Cl 3.758309 3.910700 4.996489 2.181768 6.839305 8 Br 3.909558 4.071277 5.186051 2.337091 5.817235 6 7 8 6 Cl 0.000000 7 Cl 5.628103 0.000000 8 Br 7.017572 3.985811 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329435 0.060629 -1.820066 2 35 0 -0.421616 0.219881 1.632461 3 13 0 -2.132199 -0.241136 -0.245955 4 13 0 1.402226 0.539799 -0.192755 5 17 0 -2.741439 -2.332804 -0.213789 6 17 0 -3.546345 1.407917 -0.407376 7 17 0 1.942235 2.650031 -0.316937 8 35 0 2.963455 -1.198188 -0.129830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200097 0.2451520 0.2148648 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8091497100 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000339 -0.000052 0.000057 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677142168 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000057315 -0.000060287 0.000014634 2 35 0.000003395 0.000010095 -0.000006344 3 13 0.000022690 0.000067925 0.000028546 4 13 0.000078193 -0.000001156 -0.000031295 5 17 -0.000006728 -0.000001676 0.000003129 6 17 -0.000016491 -0.000010431 -0.000014528 7 17 -0.000022121 -0.000007067 0.000008273 8 35 -0.000001623 0.000002597 -0.000002416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078193 RMS 0.000029999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056788 RMS 0.000019882 Search for a local minimum. Step number 25 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.08D-07 DEPred=-1.06D-07 R= 3.83D+00 Trust test= 3.83D+00 RLast= 9.78D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00519 0.04331 0.05272 0.06619 0.09143 Eigenvalues --- 0.09662 0.13735 0.17068 0.17087 0.17090 Eigenvalues --- 0.17712 0.18149 0.18339 0.20493 0.20822 Eigenvalues --- 0.27538 0.62124 1.92751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.17422265D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43097 -0.98799 0.80757 -0.27317 0.02261 Iteration 1 RMS(Cart)= 0.00079080 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55845 -0.00006 -0.00039 -0.00006 -0.00045 4.55800 R2 4.58094 0.00005 0.00027 0.00008 0.00035 4.58129 R3 4.87940 0.00001 0.00028 0.00014 0.00043 4.87983 R4 4.91335 -0.00001 -0.00052 0.00000 -0.00051 4.91283 R5 4.11738 0.00000 -0.00005 0.00004 -0.00002 4.11737 R6 4.11650 0.00000 -0.00003 0.00002 -0.00001 4.11649 R7 4.12294 0.00000 -0.00003 0.00003 0.00000 4.12294 R8 4.41646 0.00000 -0.00002 0.00006 0.00004 4.41650 A1 1.69162 0.00000 -0.00002 0.00000 -0.00002 1.69160 A2 1.54678 0.00000 0.00000 -0.00002 -0.00002 1.54677 A3 1.52807 0.00001 -0.00002 0.00001 -0.00001 1.52806 A4 1.91633 0.00000 0.00003 0.00003 0.00006 1.91639 A5 1.91995 0.00001 -0.00008 0.00009 0.00002 1.91997 A6 1.92400 0.00000 0.00010 -0.00006 0.00003 1.92404 A7 1.92711 0.00003 -0.00004 0.00005 0.00001 1.92711 A8 2.14874 -0.00003 0.00000 -0.00008 -0.00008 2.14866 A9 1.51661 -0.00001 0.00002 0.00001 0.00003 1.51664 A10 1.90687 -0.00004 -0.00018 -0.00015 -0.00033 1.90654 A11 1.92653 0.00001 -0.00021 0.00005 -0.00016 1.92637 A12 1.90984 0.00000 0.00015 -0.00007 0.00009 1.90993 A13 1.93713 0.00001 0.00020 0.00000 0.00020 1.93733 A14 2.15971 0.00002 0.00001 0.00012 0.00013 2.15984 D1 -0.01083 0.00000 -0.00055 -0.00008 -0.00062 -0.01145 D2 -1.94195 0.00000 -0.00065 -0.00002 -0.00066 -1.94262 D3 1.92394 0.00003 -0.00061 -0.00001 -0.00062 1.92332 D4 0.01076 0.00000 0.00054 0.00008 0.00062 0.01138 D5 -1.90044 0.00001 0.00039 0.00015 0.00054 -1.89989 D6 1.95254 0.00001 0.00075 0.00008 0.00083 1.95337 D7 0.01003 0.00000 0.00051 0.00007 0.00058 0.01061 D8 1.93365 0.00000 0.00055 0.00010 0.00064 1.93429 D9 -1.91775 -0.00002 0.00060 -0.00003 0.00057 -1.91719 D10 -0.00998 0.00000 -0.00050 -0.00007 -0.00057 -0.01056 D11 1.89826 -0.00004 -0.00068 -0.00023 -0.00091 1.89734 D12 -1.94131 0.00000 -0.00030 -0.00013 -0.00044 -1.94174 Item Value Threshold Converged? Maximum Force 0.000057 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.001766 0.000060 NO RMS Displacement 0.000791 0.000040 NO Predicted change in Energy=-2.581500D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.384927 2.613550 -0.021938 2 35 0 1.056183 0.165174 -0.010545 3 13 0 -1.525725 0.205858 0.007750 4 13 0 1.034649 2.764843 -0.013771 5 17 0 -2.304370 -0.511495 -1.896550 6 17 0 -2.282745 -0.472700 1.934327 7 17 0 1.702439 3.498616 1.929355 8 35 0 1.804134 3.606286 -2.053856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457411 0.000000 3 Al 2.411988 2.582294 0.000000 4 Al 2.424315 2.599760 3.619998 0.000000 5 Cl 3.758384 3.912572 2.178816 5.042648 0.000000 6 Cl 3.762711 3.916357 2.178353 5.028108 3.831135 7 Cl 3.758020 3.910587 4.995585 2.181766 6.839084 8 Br 3.909517 4.071339 5.186626 2.337110 5.818993 6 7 8 6 Cl 0.000000 7 Cl 5.626106 0.000000 8 Br 7.017572 3.985963 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329448 0.060169 -1.819855 2 35 0 -0.421376 0.218879 1.632688 3 13 0 -2.132240 -0.241073 -0.246043 4 13 0 1.402133 0.539763 -0.192305 5 17 0 -2.742543 -2.332427 -0.214267 6 17 0 -3.545675 1.408609 -0.407203 7 17 0 1.940958 2.650280 -0.316761 8 35 0 2.964103 -1.197613 -0.130231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200414 0.2451294 0.2148591 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8104383612 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000018 -0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677142830 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050582 -0.000049130 0.000015195 2 35 -0.000005290 -0.000002988 -0.000004640 3 13 0.000022561 0.000060736 0.000025730 4 13 0.000063266 0.000017530 -0.000037022 5 17 -0.000003082 -0.000004210 0.000000215 6 17 -0.000012941 -0.000013310 -0.000011548 7 17 -0.000014431 -0.000006896 0.000008079 8 35 0.000000499 -0.000001732 0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063266 RMS 0.000026337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046755 RMS 0.000016424 Search for a local minimum. Step number 26 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -6.62D-08 DEPred=-2.58D-08 R= 2.56D+00 Trust test= 2.56D+00 RLast= 2.45D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00526 0.04370 0.05067 0.06288 0.08481 Eigenvalues --- 0.09321 0.10209 0.14513 0.17087 0.17089 Eigenvalues --- 0.17453 0.17772 0.18154 0.19061 0.20199 Eigenvalues --- 0.20727 0.59652 1.87435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.06063158D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.01212 -3.40161 -0.50328 2.39070 -1.49792 Iteration 1 RMS(Cart)= 0.00066009 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55800 -0.00004 -0.00016 -0.00018 -0.00034 4.55766 R2 4.58129 0.00005 0.00046 -0.00011 0.00035 4.58165 R3 4.87983 0.00000 0.00033 -0.00008 0.00025 4.88007 R4 4.91283 0.00000 -0.00027 -0.00011 -0.00038 4.91245 R5 4.11737 0.00000 0.00000 0.00004 0.00004 4.11740 R6 4.11649 0.00000 -0.00006 0.00002 -0.00003 4.11646 R7 4.12294 0.00000 -0.00002 0.00003 0.00001 4.12295 R8 4.41650 0.00000 0.00003 -0.00016 -0.00013 4.41637 A1 1.69160 0.00000 -0.00006 0.00007 0.00001 1.69162 A2 1.54677 0.00000 0.00000 0.00003 0.00004 1.54681 A3 1.52806 0.00001 0.00002 -0.00005 -0.00003 1.52803 A4 1.91639 0.00000 0.00005 0.00002 0.00008 1.91647 A5 1.91997 0.00002 0.00029 0.00008 0.00037 1.92033 A6 1.92404 0.00000 -0.00007 -0.00005 -0.00012 1.92391 A7 1.92711 0.00002 0.00036 0.00004 0.00040 1.92751 A8 2.14866 -0.00003 -0.00048 -0.00004 -0.00052 2.14814 A9 1.51664 -0.00001 0.00002 -0.00005 -0.00003 1.51661 A10 1.90654 -0.00003 -0.00072 -0.00004 -0.00076 1.90578 A11 1.92637 0.00002 0.00014 0.00008 0.00022 1.92660 A12 1.90993 -0.00001 -0.00011 -0.00003 -0.00014 1.90979 A13 1.93733 0.00000 0.00019 -0.00001 0.00018 1.93751 A14 2.15984 0.00002 0.00035 0.00002 0.00037 2.16021 D1 -0.01145 0.00000 -0.00034 0.00000 -0.00034 -0.01180 D2 -1.94262 0.00001 -0.00028 0.00007 -0.00021 -1.94282 D3 1.92332 0.00003 0.00008 0.00003 0.00010 1.92343 D4 0.01138 0.00000 0.00034 0.00000 0.00034 0.01173 D5 -1.89989 0.00001 0.00050 0.00005 0.00055 -1.89934 D6 1.95337 0.00000 0.00056 -0.00002 0.00054 1.95391 D7 0.01061 0.00000 0.00032 0.00000 0.00032 0.01093 D8 1.93429 0.00000 0.00038 0.00001 0.00038 1.93467 D9 -1.91719 -0.00002 -0.00003 -0.00007 -0.00010 -1.91729 D10 -0.01056 0.00000 -0.00031 0.00000 -0.00032 -0.01088 D11 1.89734 -0.00003 -0.00108 -0.00007 -0.00115 1.89620 D12 -1.94174 -0.00001 -0.00049 -0.00007 -0.00056 -1.94230 Item Value Threshold Converged? Maximum Force 0.000047 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.001988 0.000060 NO RMS Displacement 0.000660 0.000040 NO Predicted change in Energy=-1.395402D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.384761 2.613586 -0.022230 2 35 0 1.056380 0.165348 -0.011234 3 13 0 -1.525651 0.206086 0.008046 4 13 0 1.035007 2.764817 -0.014197 5 17 0 -2.304797 -0.511838 -1.895857 6 17 0 -2.282763 -0.472718 1.934480 7 17 0 1.701388 3.498060 1.929618 8 35 0 1.804837 3.606789 -2.053854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457334 0.000000 3 Al 2.411809 2.582424 0.000000 4 Al 2.424502 2.599559 3.620023 0.000000 5 Cl 3.758354 3.912530 2.178837 5.042956 0.000000 6 Cl 3.763029 3.916990 2.178335 5.028575 3.830601 7 Cl 3.757169 3.910232 4.994328 2.181771 6.838352 8 Br 3.909921 4.071364 5.187327 2.337040 5.820408 6 7 8 6 Cl 0.000000 7 Cl 5.624994 0.000000 8 Br 7.018380 3.986298 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329484 0.060519 -1.819727 2 35 0 -0.421034 0.217706 1.632818 3 13 0 -2.132196 -0.240935 -0.246140 4 13 0 1.402233 0.539731 -0.191930 5 17 0 -2.743012 -2.332170 -0.215002 6 17 0 -3.546092 1.408401 -0.406561 7 17 0 1.939261 2.650711 -0.316390 8 35 0 2.964979 -1.196883 -0.130662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201235 0.2450865 0.2148418 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8108741862 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 -0.000031 -0.000092 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677143763 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000047596 -0.000044374 0.000008325 2 35 -0.000009069 -0.000016777 -0.000001218 3 13 0.000013594 0.000047501 0.000007985 4 13 0.000038109 0.000019431 -0.000012310 5 17 0.000001941 -0.000000371 -0.000005625 6 17 -0.000001585 -0.000006399 -0.000000017 7 17 0.000001155 -0.000000383 0.000003938 8 35 0.000003451 0.000001372 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047596 RMS 0.000019649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043010 RMS 0.000011410 Search for a local minimum. Step number 27 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -9.33D-08 DEPred=-1.40D-08 R= 6.69D+00 Trust test= 6.69D+00 RLast= 2.18D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 0 1 0 Eigenvalues --- 0.00544 0.03493 0.04279 0.05152 0.07405 Eigenvalues --- 0.09260 0.09784 0.11442 0.17087 0.17090 Eigenvalues --- 0.17455 0.17750 0.18154 0.19421 0.19940 Eigenvalues --- 0.20674 0.58448 1.82487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.28950 0.11617 -0.69612 0.65290 -0.36244 Iteration 1 RMS(Cart)= 0.00017326 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55766 -0.00004 -0.00003 -0.00002 -0.00005 4.55761 R2 4.58165 0.00004 0.00009 0.00003 0.00012 4.58177 R3 4.88007 -0.00001 0.00009 -0.00001 0.00008 4.88015 R4 4.91245 0.00001 0.00002 -0.00001 0.00001 4.91246 R5 4.11740 0.00000 0.00004 0.00001 0.00005 4.11745 R6 4.11646 0.00000 0.00001 0.00000 0.00001 4.11647 R7 4.12295 0.00000 0.00003 0.00001 0.00003 4.12298 R8 4.41637 0.00000 -0.00001 0.00001 0.00000 4.41636 A1 1.69162 0.00000 0.00001 -0.00001 0.00000 1.69161 A2 1.54681 0.00000 0.00000 0.00000 0.00000 1.54680 A3 1.52803 0.00001 0.00000 0.00001 0.00001 1.52804 A4 1.91647 0.00000 0.00005 -0.00002 0.00003 1.91650 A5 1.92033 0.00000 0.00018 0.00001 0.00018 1.92052 A6 1.92391 -0.00001 -0.00011 -0.00002 -0.00013 1.92378 A7 1.92751 0.00000 0.00011 0.00002 0.00012 1.92764 A8 2.14814 0.00000 -0.00017 0.00001 -0.00016 2.14798 A9 1.51661 -0.00001 -0.00001 0.00000 -0.00001 1.51660 A10 1.90578 0.00000 -0.00020 0.00000 -0.00020 1.90557 A11 1.92660 0.00001 0.00015 0.00003 0.00018 1.92678 A12 1.90979 0.00000 -0.00012 0.00002 -0.00010 1.90969 A13 1.93751 0.00000 -0.00001 0.00001 0.00000 1.93751 A14 2.16021 0.00000 0.00013 -0.00005 0.00009 2.16030 D1 -0.01180 0.00000 -0.00002 0.00001 -0.00001 -0.01181 D2 -1.94282 0.00001 0.00009 0.00003 0.00012 -1.94271 D3 1.92343 0.00001 0.00011 0.00003 0.00014 1.92357 D4 0.01173 0.00000 0.00002 -0.00001 0.00001 0.01174 D5 -1.89934 0.00000 0.00016 -0.00003 0.00013 -1.89921 D6 1.95391 -0.00001 0.00001 0.00001 0.00002 1.95393 D7 0.01093 0.00000 0.00002 -0.00001 0.00001 0.01094 D8 1.93467 0.00000 0.00006 -0.00002 0.00004 1.93471 D9 -1.91729 -0.00001 -0.00018 -0.00002 -0.00020 -1.91749 D10 -0.01088 0.00000 -0.00002 0.00001 -0.00001 -0.01089 D11 1.89620 0.00000 -0.00024 0.00001 -0.00023 1.89596 D12 -1.94230 -0.00001 -0.00018 -0.00003 -0.00020 -1.94251 Item Value Threshold Converged? Maximum Force 0.000043 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000476 0.000060 NO RMS Displacement 0.000173 0.000040 NO Predicted change in Energy=-6.339529D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.384789 2.613662 -0.022163 2 35 0 1.056395 0.165415 -0.011356 3 13 0 -1.525673 0.206187 0.008186 4 13 0 1.035046 2.764889 -0.014352 5 17 0 -2.304775 -0.511873 -1.895713 6 17 0 -2.282861 -0.472931 1.934489 7 17 0 1.701206 3.497957 1.929623 8 35 0 1.805089 3.606825 -2.053942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457371 0.000000 3 Al 2.411785 2.582464 0.000000 4 Al 2.424568 2.599564 3.620047 0.000000 5 Cl 3.758395 3.912414 2.178863 5.042925 0.000000 6 Cl 3.763253 3.917196 2.178342 5.028913 3.830462 7 Cl 3.756968 3.910117 4.994038 2.181788 6.838115 8 Br 3.910219 4.071364 5.187551 2.337038 5.820627 6 7 8 6 Cl 0.000000 7 Cl 5.625012 0.000000 8 Br 7.018783 3.986406 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329545 0.060797 -1.819804 2 35 0 -0.420950 0.217393 1.632808 3 13 0 -2.132190 -0.240890 -0.246222 4 13 0 1.402273 0.539730 -0.191935 5 17 0 -2.742929 -2.332177 -0.215189 6 17 0 -3.546447 1.408184 -0.406240 7 17 0 1.938845 2.650855 -0.316203 8 35 0 2.965242 -1.196683 -0.130739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201458 0.2450703 0.2148331 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8096426447 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000010 -0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677143919 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043418 -0.000045552 0.000005604 2 35 -0.000013485 -0.000014064 0.000000307 3 13 0.000013060 0.000038327 0.000000140 4 13 0.000036139 0.000014774 -0.000003252 5 17 0.000002824 0.000003836 -0.000003164 6 17 0.000002271 -0.000000682 0.000000206 7 17 0.000002740 0.000001575 -0.000000961 8 35 -0.000000131 0.000001784 0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045552 RMS 0.000017794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040426 RMS 0.000010676 Search for a local minimum. Step number 28 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.56D-08 DEPred=-6.34D-09 R= 2.46D+00 Trust test= 2.46D+00 RLast= 6.32D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00477 0.03231 0.04222 0.05101 0.06999 Eigenvalues --- 0.09160 0.09786 0.10462 0.17086 0.17087 Eigenvalues --- 0.17450 0.17765 0.18154 0.18597 0.20332 Eigenvalues --- 0.20650 0.56837 1.67455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.35370 -0.35344 -0.09853 0.11926 -0.02100 Iteration 1 RMS(Cart)= 0.00006555 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55761 -0.00004 -0.00001 -0.00002 -0.00003 4.55758 R2 4.58177 0.00004 0.00004 0.00002 0.00006 4.58182 R3 4.88015 -0.00001 0.00002 -0.00001 0.00001 4.88016 R4 4.91246 0.00001 0.00001 0.00000 0.00001 4.91248 R5 4.11745 0.00000 0.00002 0.00000 0.00002 4.11747 R6 4.11647 0.00000 0.00001 0.00000 0.00000 4.11647 R7 4.12298 0.00000 0.00001 0.00000 0.00001 4.12300 R8 4.41636 0.00000 0.00000 -0.00001 -0.00001 4.41635 A1 1.69161 0.00000 0.00000 0.00000 0.00000 1.69161 A2 1.54680 0.00000 0.00000 0.00000 0.00000 1.54681 A3 1.52804 0.00001 0.00000 0.00000 0.00001 1.52805 A4 1.91650 -0.00001 0.00001 -0.00003 -0.00001 1.91649 A5 1.92052 0.00000 0.00006 0.00000 0.00006 1.92057 A6 1.92378 -0.00001 -0.00004 -0.00002 -0.00007 1.92372 A7 1.92764 0.00000 0.00003 0.00001 0.00004 1.92768 A8 2.14798 0.00001 -0.00004 0.00003 -0.00002 2.14797 A9 1.51660 -0.00001 0.00000 -0.00001 -0.00001 1.51659 A10 1.90557 0.00000 -0.00004 -0.00001 -0.00006 1.90552 A11 1.92678 0.00000 0.00006 0.00002 0.00008 1.92686 A12 1.90969 0.00000 -0.00003 0.00001 -0.00002 1.90968 A13 1.93751 0.00000 -0.00001 0.00000 0.00000 1.93750 A14 2.16030 0.00000 0.00002 -0.00001 0.00000 2.16030 D1 -0.01181 0.00000 0.00000 0.00002 0.00002 -0.01179 D2 -1.94271 0.00000 0.00005 0.00004 0.00009 -1.94261 D3 1.92357 0.00000 0.00004 0.00003 0.00008 1.92364 D4 0.01174 0.00000 0.00000 -0.00002 -0.00002 0.01172 D5 -1.89921 0.00000 0.00003 -0.00003 0.00000 -1.89921 D6 1.95393 0.00000 -0.00001 -0.00002 -0.00002 1.95391 D7 0.01094 0.00000 0.00000 -0.00002 -0.00002 0.01092 D8 1.93471 0.00000 0.00001 -0.00005 -0.00004 1.93468 D9 -1.91749 0.00000 -0.00007 -0.00002 -0.00009 -1.91758 D10 -0.01089 0.00000 0.00000 0.00002 0.00002 -0.01087 D11 1.89596 0.00000 -0.00005 0.00000 -0.00004 1.89592 D12 -1.94251 0.00000 -0.00006 0.00000 -0.00006 -1.94257 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000191 0.000060 NO RMS Displacement 0.000066 0.000040 NO Predicted change in Energy=-2.365839D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.384817 2.613669 -0.022095 2 35 0 1.056382 0.165429 -0.011369 3 13 0 -1.525689 0.206211 0.008246 4 13 0 1.035047 2.764910 -0.014405 5 17 0 -2.304712 -0.511828 -1.895706 6 17 0 -2.282915 -0.473032 1.934490 7 17 0 1.701188 3.497968 1.929589 8 35 0 1.805157 3.606804 -2.053979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457376 0.000000 3 Al 2.411767 2.582468 0.000000 4 Al 2.424597 2.599571 3.620059 0.000000 5 Cl 3.758371 3.912334 2.178873 5.042845 0.000000 6 Cl 3.763314 3.917257 2.178343 5.029049 3.830455 7 Cl 3.756925 3.910104 4.993993 2.181795 6.838024 8 Br 3.910345 4.071361 5.187614 2.337032 5.820584 6 7 8 6 Cl 0.000000 7 Cl 5.625118 0.000000 8 Br 7.018923 3.986410 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329597 0.060928 -1.819833 2 35 0 -0.420941 0.217308 1.632796 3 13 0 -2.132198 -0.240874 -0.246249 4 13 0 1.402280 0.539731 -0.191944 5 17 0 -2.742802 -2.332210 -0.215251 6 17 0 -3.546600 1.408092 -0.406124 7 17 0 1.938773 2.650887 -0.316140 8 35 0 2.965306 -1.196622 -0.130755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201534 0.2450664 0.2148309 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8093214494 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000003 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677143977 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000040920 -0.000044069 0.000004824 2 35 -0.000013582 -0.000012787 0.000001237 3 13 0.000012873 0.000035124 -0.000003313 4 13 0.000034938 0.000012462 0.000001101 5 17 0.000002355 0.000004538 -0.000001579 6 17 0.000003103 0.000000740 -0.000000117 7 17 0.000002644 0.000001707 -0.000002494 8 35 -0.000001412 0.000002285 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044069 RMS 0.000016881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039648 RMS 0.000010262 Search for a local minimum. Step number 29 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -5.85D-09 DEPred=-2.37D-09 R= 2.47D+00 Trust test= 2.47D+00 RLast= 2.37D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00493 0.02894 0.04261 0.05013 0.06636 Eigenvalues --- 0.08380 0.09311 0.09923 0.15533 0.17087 Eigenvalues --- 0.17102 0.17483 0.17856 0.18155 0.19621 Eigenvalues --- 0.20664 0.47158 1.12827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 6.73255 -6.94238 1.11051 0.28601 -0.18668 Iteration 1 RMS(Cart)= 0.00024827 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55758 -0.00004 -0.00018 -0.00002 -0.00020 4.55737 R2 4.58182 0.00004 0.00020 0.00000 0.00020 4.58203 R3 4.88016 -0.00001 0.00000 -0.00003 -0.00003 4.88013 R4 4.91248 0.00001 0.00000 0.00004 0.00004 4.91252 R5 4.11747 0.00000 0.00004 -0.00001 0.00003 4.11751 R6 4.11647 0.00000 0.00000 -0.00001 -0.00001 4.11646 R7 4.12300 0.00000 0.00003 -0.00001 0.00002 4.12301 R8 4.41635 0.00000 -0.00005 0.00004 0.00000 4.41635 A1 1.69161 0.00000 0.00001 -0.00002 -0.00001 1.69161 A2 1.54681 0.00000 0.00001 -0.00002 -0.00001 1.54680 A3 1.52805 0.00001 0.00003 0.00003 0.00006 1.52811 A4 1.91649 -0.00001 -0.00011 -0.00002 -0.00013 1.91636 A5 1.92057 0.00000 0.00007 -0.00001 0.00006 1.92064 A6 1.92372 0.00000 -0.00022 0.00000 -0.00021 1.92350 A7 1.92768 0.00000 0.00005 0.00002 0.00007 1.92775 A8 2.14797 0.00001 0.00014 -0.00001 0.00012 2.14809 A9 1.51659 -0.00001 -0.00005 0.00001 -0.00004 1.51655 A10 1.90552 0.00000 -0.00006 -0.00001 -0.00007 1.90544 A11 1.92686 0.00000 0.00018 0.00000 0.00018 1.92703 A12 1.90968 0.00001 0.00004 0.00001 0.00005 1.90973 A13 1.93750 0.00000 0.00001 0.00000 0.00001 1.93751 A14 2.16030 0.00000 -0.00010 0.00000 -0.00010 2.16020 D1 -0.01179 0.00000 0.00006 0.00007 0.00013 -0.01166 D2 -1.94261 0.00000 0.00029 0.00006 0.00035 -1.94227 D3 1.92364 0.00000 0.00013 0.00010 0.00023 1.92388 D4 0.01172 0.00000 -0.00006 -0.00007 -0.00013 0.01159 D5 -1.89921 0.00000 -0.00008 -0.00008 -0.00017 -1.89938 D6 1.95391 0.00000 -0.00005 -0.00006 -0.00012 1.95380 D7 0.01092 0.00000 -0.00005 -0.00007 -0.00012 0.01080 D8 1.93468 0.00000 -0.00018 -0.00007 -0.00026 1.93442 D9 -1.91758 0.00000 -0.00015 -0.00007 -0.00022 -1.91780 D10 -0.01087 0.00000 0.00005 0.00007 0.00012 -0.01075 D11 1.89592 0.00000 -0.00002 0.00006 0.00003 1.89595 D12 -1.94257 0.00000 -0.00012 0.00007 -0.00006 -1.94262 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000628 0.000060 NO RMS Displacement 0.000248 0.000040 NO Predicted change in Energy=-1.963699D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.384950 2.613581 -0.021811 2 35 0 1.056317 0.165380 -0.011287 3 13 0 -1.525739 0.206225 0.008394 4 13 0 1.035017 2.764884 -0.014486 5 17 0 -2.304395 -0.511495 -1.895847 6 17 0 -2.283078 -0.473275 1.934497 7 17 0 1.701274 3.498170 1.929394 8 35 0 1.805193 3.606662 -2.054081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457396 0.000000 3 Al 2.411659 2.582454 0.000000 4 Al 2.424704 2.599593 3.620046 0.000000 5 Cl 3.758124 3.912047 2.178890 5.042405 0.000000 6 Cl 3.763304 3.917335 2.178338 5.029311 3.830594 7 Cl 3.756923 3.910205 4.994072 2.181806 6.837782 8 Br 3.910671 4.071394 5.187667 2.337030 5.820049 6 7 8 6 Cl 0.000000 7 Cl 5.625608 0.000000 8 Br 7.019160 3.986307 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329830 0.061277 -1.819885 2 35 0 -0.421011 0.217238 1.632788 3 13 0 -2.132228 -0.240851 -0.246297 4 13 0 1.402236 0.539753 -0.191942 5 17 0 -2.742161 -2.332403 -0.215376 6 17 0 -3.546965 1.407842 -0.405934 7 17 0 1.938854 2.650892 -0.316075 8 35 0 2.965343 -1.196526 -0.130768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201591 0.2450656 0.2148313 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8092391485 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000003 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144174 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000029000 -0.000032103 0.000003901 2 35 -0.000009781 -0.000007061 0.000004453 3 13 0.000011140 0.000026859 -0.000012443 4 13 0.000031213 0.000009648 0.000006141 5 17 -0.000001368 0.000001860 0.000003166 6 17 0.000002759 0.000000113 -0.000001246 7 17 0.000000996 -0.000000426 -0.000003463 8 35 -0.000005959 0.000001110 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032103 RMS 0.000013279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029126 RMS 0.000007738 Search for a local minimum. Step number 30 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.96D-08 DEPred=-1.96D-09 R= 1.00D+01 Trust test= 1.00D+01 RLast= 7.91D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00457 0.02990 0.04246 0.05051 0.05773 Eigenvalues --- 0.07242 0.09249 0.09911 0.11481 0.17087 Eigenvalues --- 0.17094 0.17563 0.18028 0.18153 0.19221 Eigenvalues --- 0.20660 0.38050 0.94626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.90436 -1.60561 0.42926 0.34358 -0.07160 Iteration 1 RMS(Cart)= 0.00021453 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55737 -0.00003 -0.00017 -0.00002 -0.00020 4.55718 R2 4.58203 0.00003 0.00013 0.00003 0.00016 4.58219 R3 4.88013 -0.00001 -0.00003 -0.00001 -0.00005 4.88008 R4 4.91252 0.00001 0.00000 0.00003 0.00003 4.91255 R5 4.11751 0.00000 0.00001 0.00000 0.00000 4.11751 R6 4.11646 0.00000 -0.00002 0.00000 -0.00002 4.11644 R7 4.12301 0.00000 0.00000 -0.00001 -0.00001 4.12301 R8 4.41635 0.00000 0.00000 -0.00001 -0.00001 4.41634 A1 1.69161 0.00000 -0.00001 0.00001 0.00000 1.69161 A2 1.54680 0.00000 -0.00001 0.00000 0.00000 1.54679 A3 1.52811 0.00001 0.00004 0.00001 0.00005 1.52815 A4 1.91636 0.00000 -0.00011 0.00002 -0.00009 1.91626 A5 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A6 1.92350 0.00000 -0.00012 0.00001 -0.00011 1.92339 A7 1.92775 0.00000 0.00003 -0.00001 0.00002 1.92777 A8 2.14809 0.00000 0.00013 -0.00002 0.00011 2.14820 A9 1.51655 -0.00001 -0.00003 -0.00001 -0.00004 1.51651 A10 1.90544 0.00000 -0.00003 0.00000 -0.00002 1.90542 A11 1.92703 -0.00001 0.00007 -0.00001 0.00006 1.92709 A12 1.90973 0.00000 0.00008 0.00000 0.00008 1.90981 A13 1.93751 0.00000 0.00002 0.00000 0.00003 1.93754 A14 2.16020 0.00000 -0.00009 0.00001 -0.00008 2.16012 D1 -0.01166 0.00000 0.00008 0.00006 0.00014 -0.01152 D2 -1.94227 0.00000 0.00020 0.00004 0.00025 -1.94202 D3 1.92388 0.00000 0.00013 0.00005 0.00018 1.92406 D4 0.01159 0.00000 -0.00008 -0.00006 -0.00014 0.01145 D5 -1.89938 0.00000 -0.00015 -0.00006 -0.00021 -1.89959 D6 1.95380 0.00000 -0.00006 -0.00006 -0.00012 1.95368 D7 0.01080 0.00000 -0.00007 -0.00005 -0.00013 0.01067 D8 1.93442 0.00000 -0.00019 -0.00003 -0.00022 1.93420 D9 -1.91780 0.00000 -0.00009 -0.00006 -0.00015 -1.91794 D10 -0.01075 0.00000 0.00007 0.00005 0.00013 -0.01062 D11 1.89595 0.00000 0.00004 0.00005 0.00009 1.89605 D12 -1.94262 0.00001 0.00001 0.00007 0.00008 -1.94254 Item Value Threshold Converged? Maximum Force 0.000029 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000546 0.000060 NO RMS Displacement 0.000215 0.000040 NO Predicted change in Energy=-4.696537D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385029 2.613476 -0.021572 2 35 0 1.056272 0.165315 -0.011148 3 13 0 -1.525759 0.206218 0.008462 4 13 0 1.035022 2.764833 -0.014500 5 17 0 -2.304152 -0.511206 -1.896000 6 17 0 -2.283214 -0.473423 1.934458 7 17 0 1.701401 3.498388 1.929232 8 35 0 1.805098 3.606529 -2.054160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457391 0.000000 3 Al 2.411555 2.582429 0.000000 4 Al 2.424790 2.599607 3.620033 0.000000 5 Cl 3.757913 3.911880 2.178891 5.042079 0.000000 6 Cl 3.763208 3.917338 2.178328 5.029456 3.830702 7 Cl 3.756961 3.910325 4.994227 2.181802 6.837668 8 Br 3.910816 4.071436 5.187594 2.337025 5.819510 6 7 8 6 Cl 0.000000 7 Cl 5.626052 0.000000 8 Br 7.019215 3.986209 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.329989 0.061473 -1.819882 2 35 0 -0.421095 0.217344 1.632792 3 13 0 -2.132228 -0.240854 -0.246309 4 13 0 1.402215 0.539777 -0.191909 5 17 0 -2.741664 -2.332552 -0.215394 6 17 0 -3.547170 1.407654 -0.405923 7 17 0 1.939075 2.650845 -0.316135 8 35 0 2.965264 -1.196548 -0.130749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201548 0.2450707 0.2148347 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8096951236 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000001 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144267 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000019882 -0.000020550 0.000003486 2 35 -0.000004424 -0.000003286 0.000006013 3 13 0.000008712 0.000022148 -0.000016334 4 13 0.000025230 0.000007992 0.000007270 5 17 -0.000004186 -0.000001709 0.000004413 6 17 0.000001492 -0.000002450 -0.000000716 7 17 0.000000490 -0.000002311 -0.000001686 8 35 -0.000007432 0.000000166 -0.000002446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025230 RMS 0.000010411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018517 RMS 0.000006303 Search for a local minimum. Step number 31 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -9.36D-09 DEPred=-4.70D-09 R= 1.99D+00 Trust test= 1.99D+00 RLast= 6.56D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00422 0.02852 0.04281 0.04529 0.05175 Eigenvalues --- 0.06901 0.09272 0.09850 0.10045 0.17087 Eigenvalues --- 0.17093 0.17601 0.18144 0.18182 0.19674 Eigenvalues --- 0.20651 0.32394 0.89208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.91519 -2.90776 0.76255 0.53429 -0.30427 Iteration 1 RMS(Cart)= 0.00024336 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55718 -0.00002 -0.00018 -0.00001 -0.00019 4.55699 R2 4.58219 0.00002 0.00014 0.00003 0.00016 4.58235 R3 4.88008 0.00000 -0.00004 -0.00001 -0.00005 4.88003 R4 4.91255 0.00000 0.00001 0.00004 0.00005 4.91259 R5 4.11751 0.00000 -0.00002 0.00001 -0.00001 4.11750 R6 4.11644 0.00000 -0.00002 0.00001 -0.00001 4.11643 R7 4.12301 0.00000 -0.00003 0.00000 -0.00002 4.12299 R8 4.41634 0.00000 -0.00002 0.00002 0.00000 4.41634 A1 1.69161 0.00000 0.00001 0.00000 0.00000 1.69161 A2 1.54679 0.00000 0.00000 -0.00001 0.00000 1.54679 A3 1.52815 0.00000 0.00003 0.00002 0.00005 1.52820 A4 1.91626 0.00001 -0.00004 0.00002 -0.00002 1.91624 A5 1.92064 0.00000 -0.00002 0.00000 -0.00002 1.92062 A6 1.92339 0.00001 -0.00002 0.00000 -0.00002 1.92337 A7 1.92777 0.00000 0.00000 -0.00003 -0.00003 1.92774 A8 2.14820 -0.00001 0.00004 -0.00001 0.00004 2.14824 A9 1.51651 0.00000 -0.00004 0.00000 -0.00004 1.51647 A10 1.90542 0.00000 -0.00002 0.00003 0.00001 1.90543 A11 1.92709 -0.00001 -0.00003 -0.00002 -0.00005 1.92704 A12 1.90981 0.00000 0.00008 -0.00001 0.00007 1.90988 A13 1.93754 0.00000 0.00004 -0.00002 0.00001 1.93755 A14 2.16012 0.00001 -0.00003 0.00002 -0.00001 2.16010 D1 -0.01152 0.00000 0.00013 0.00007 0.00020 -0.01132 D2 -1.94202 -0.00001 0.00014 0.00006 0.00020 -1.94182 D3 1.92406 0.00000 0.00014 0.00004 0.00018 1.92424 D4 0.01145 0.00000 -0.00013 -0.00007 -0.00020 0.01125 D5 -1.89959 0.00000 -0.00019 -0.00006 -0.00025 -1.89984 D6 1.95368 0.00000 -0.00010 -0.00010 -0.00020 1.95348 D7 0.01067 0.00000 -0.00012 -0.00006 -0.00018 0.01049 D8 1.93420 0.00001 -0.00015 -0.00004 -0.00019 1.93401 D9 -1.91794 0.00000 -0.00010 -0.00007 -0.00018 -1.91812 D10 -0.01062 0.00000 0.00012 0.00006 0.00018 -0.01044 D11 1.89605 0.00000 0.00009 0.00009 0.00018 1.89623 D12 -1.94254 0.00001 0.00016 0.00009 0.00025 -1.94230 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000490 0.000060 NO RMS Displacement 0.000243 0.000040 NO Predicted change in Energy=-9.383978D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385070 2.613401 -0.021312 2 35 0 1.056247 0.165257 -0.010897 3 13 0 -1.525756 0.206239 0.008458 4 13 0 1.035065 2.764800 -0.014455 5 17 0 -2.303942 -0.510963 -1.896168 6 17 0 -2.283368 -0.473571 1.934328 7 17 0 1.701606 3.498624 1.929106 8 35 0 1.804856 3.606344 -2.054288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457390 0.000000 3 Al 2.411454 2.582401 0.000000 4 Al 2.424876 2.599631 3.620023 0.000000 5 Cl 3.757800 3.911827 2.178887 5.041868 0.000000 6 Cl 3.763092 3.917273 2.178323 5.029592 3.830734 7 Cl 3.757036 3.910426 4.994453 2.181790 6.837684 8 Br 3.910825 4.071479 5.187351 2.337026 5.818886 6 7 8 6 Cl 0.000000 7 Cl 5.626578 0.000000 8 Br 7.019141 3.986188 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.330070 0.061569 -1.819874 2 35 0 -0.421182 0.217690 1.632787 3 13 0 -2.132165 -0.240893 -0.246318 4 13 0 1.402250 0.539818 -0.191880 5 17 0 -2.741252 -2.332686 -0.215254 6 17 0 -3.547315 1.407418 -0.406053 7 17 0 1.939430 2.650780 -0.316320 8 35 0 2.965051 -1.196730 -0.130670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201353 0.2450813 0.2148399 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8100963603 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000004 0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144348 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011874 -0.000010631 0.000002852 2 35 0.000000844 0.000001052 0.000005399 3 13 0.000004977 0.000016527 -0.000014707 4 13 0.000017498 0.000004963 0.000004654 5 17 -0.000005294 -0.000003715 0.000003341 6 17 0.000000201 -0.000004509 0.000000205 7 17 0.000000794 -0.000003052 0.000000483 8 35 -0.000007147 -0.000000636 -0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017498 RMS 0.000007359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012326 RMS 0.000005175 Search for a local minimum. Step number 32 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -8.03D-09 DEPred=-9.38D-10 R= 8.55D+00 Trust test= 8.55D+00 RLast= 7.48D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00349 0.02677 0.03365 0.04252 0.05117 Eigenvalues --- 0.06710 0.09074 0.09607 0.09870 0.16669 Eigenvalues --- 0.17087 0.17107 0.17626 0.18145 0.19884 Eigenvalues --- 0.20810 0.21109 0.89799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 5.20041 -6.69643 2.16058 2.07055 -1.73511 Iteration 1 RMS(Cart)= 0.00050486 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55699 -0.00001 -0.00030 -0.00003 -0.00033 4.55666 R2 4.58235 0.00001 0.00031 0.00004 0.00035 4.58270 R3 4.88003 0.00000 -0.00009 0.00001 -0.00008 4.87996 R4 4.91259 0.00000 0.00013 -0.00006 0.00008 4.91267 R5 4.11750 0.00000 -0.00002 0.00002 0.00000 4.11750 R6 4.11643 0.00000 0.00002 0.00002 0.00004 4.11647 R7 4.12299 0.00000 -0.00006 0.00002 -0.00005 4.12294 R8 4.41634 0.00000 0.00002 -0.00003 -0.00001 4.41633 A1 1.69161 0.00000 0.00001 0.00000 0.00001 1.69162 A2 1.54679 0.00000 0.00000 0.00001 0.00001 1.54680 A3 1.52820 0.00000 0.00008 -0.00001 0.00008 1.52828 A4 1.91624 0.00001 0.00018 0.00002 0.00020 1.91644 A5 1.92062 0.00000 -0.00001 0.00001 0.00000 1.92062 A6 1.92337 0.00001 0.00015 0.00000 0.00015 1.92353 A7 1.92774 0.00000 -0.00012 -0.00002 -0.00014 1.92760 A8 2.14824 -0.00001 -0.00019 -0.00001 -0.00019 2.14805 A9 1.51647 0.00000 -0.00008 -0.00001 -0.00009 1.51638 A10 1.90543 0.00000 0.00003 0.00004 0.00007 1.90550 A11 1.92704 -0.00001 -0.00026 -0.00001 -0.00027 1.92677 A12 1.90988 0.00000 0.00002 0.00001 0.00003 1.90990 A13 1.93755 0.00000 -0.00001 0.00000 -0.00001 1.93755 A14 2.16010 0.00001 0.00020 -0.00002 0.00018 2.16029 D1 -0.01132 0.00000 0.00047 -0.00003 0.00044 -0.01088 D2 -1.94182 -0.00001 0.00027 -0.00003 0.00023 -1.94159 D3 1.92424 0.00000 0.00037 -0.00005 0.00032 1.92456 D4 0.01125 0.00000 -0.00047 0.00003 -0.00044 0.01081 D5 -1.89984 0.00000 -0.00047 0.00002 -0.00044 -1.90028 D6 1.95348 0.00000 -0.00053 0.00003 -0.00051 1.95297 D7 0.01049 0.00000 -0.00044 0.00003 -0.00041 0.01008 D8 1.93401 0.00001 -0.00020 0.00005 -0.00016 1.93386 D9 -1.91812 0.00000 -0.00045 0.00002 -0.00043 -1.91855 D10 -0.01044 0.00000 0.00044 -0.00003 0.00041 -0.01003 D11 1.89623 0.00000 0.00044 0.00001 0.00045 1.89668 D12 -1.94230 0.00001 0.00075 -0.00001 0.00074 -1.94156 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.001232 0.000060 NO RMS Displacement 0.000505 0.000040 NO Predicted change in Energy=-1.427069D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385069 2.613387 -0.020849 2 35 0 1.056240 0.165248 -0.010263 3 13 0 -1.525726 0.206389 0.008311 4 13 0 1.035249 2.764833 -0.014287 5 17 0 -2.303693 -0.510755 -1.896424 6 17 0 -2.283689 -0.473905 1.933895 7 17 0 1.702123 3.499006 1.929001 8 35 0 1.804204 3.605927 -2.054612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457381 0.000000 3 Al 2.411280 2.582361 0.000000 4 Al 2.425061 2.599673 3.620047 0.000000 5 Cl 3.757914 3.911999 2.178886 5.041870 0.000000 6 Cl 3.762966 3.917064 2.178344 5.029929 3.830549 7 Cl 3.757259 3.910479 4.994936 2.181765 6.838028 8 Br 3.910600 4.071496 5.186612 2.337019 5.817810 6 7 8 6 Cl 0.000000 7 Cl 5.627676 0.000000 8 Br 7.018838 3.986355 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.330035 0.061536 -1.819890 2 35 0 -0.421274 0.218742 1.632710 3 13 0 -2.131913 -0.241012 -0.246366 4 13 0 1.402481 0.539908 -0.191864 5 17 0 -2.740863 -2.332833 -0.214642 6 17 0 -3.547514 1.406901 -0.406478 7 17 0 1.940270 2.650657 -0.316840 8 35 0 2.964446 -1.197373 -0.130413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200800 0.2451060 0.2148479 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8099465681 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 0.000010 0.000039 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144439 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000516 0.000002163 0.000000953 2 35 0.000008589 0.000007782 -0.000000408 3 13 -0.000005750 -0.000000662 -0.000000662 4 13 -0.000001781 -0.000006243 0.000000874 5 17 -0.000001576 0.000000032 -0.000001010 6 17 0.000000130 -0.000003068 0.000000250 7 17 0.000001844 -0.000001302 0.000001145 8 35 -0.000001972 0.000001297 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008589 RMS 0.000003185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007742 RMS 0.000002205 Search for a local minimum. Step number 33 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -9.17D-09 DEPred=-1.43D-08 R= 6.43D-01 Trust test= 6.43D-01 RLast= 1.67D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00353 0.02618 0.03006 0.04264 0.05075 Eigenvalues --- 0.06623 0.08354 0.09446 0.09871 0.11125 Eigenvalues --- 0.17087 0.17094 0.17620 0.17978 0.18146 Eigenvalues --- 0.20610 0.21218 0.93541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11432 -0.01791 -0.47826 0.55080 -0.16895 Iteration 1 RMS(Cart)= 0.00005444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55666 0.00000 -0.00002 0.00000 -0.00002 4.55664 R2 4.58270 0.00000 0.00003 0.00000 0.00003 4.58273 R3 4.87996 0.00001 0.00000 0.00001 0.00001 4.87996 R4 4.91267 -0.00001 0.00001 -0.00001 0.00000 4.91267 R5 4.11750 0.00000 0.00000 0.00000 0.00001 4.11751 R6 4.11647 0.00000 0.00001 0.00000 0.00001 4.11649 R7 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R8 4.41633 0.00000 0.00000 0.00001 0.00001 4.41633 A1 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A2 1.54680 0.00000 0.00000 0.00000 0.00000 1.54680 A3 1.52828 0.00000 0.00001 0.00000 0.00000 1.52828 A4 1.91644 0.00000 0.00004 -0.00001 0.00003 1.91647 A5 1.92062 0.00000 0.00001 0.00000 0.00001 1.92063 A6 1.92353 0.00000 0.00002 0.00000 0.00002 1.92355 A7 1.92760 0.00000 -0.00002 0.00000 -0.00001 1.92759 A8 2.14805 0.00000 -0.00004 0.00000 -0.00004 2.14801 A9 1.51638 0.00000 -0.00001 0.00000 0.00000 1.51638 A10 1.90550 0.00000 0.00001 0.00002 0.00002 1.90552 A11 1.92677 0.00000 -0.00003 -0.00001 -0.00004 1.92673 A12 1.90990 0.00000 -0.00001 0.00000 -0.00001 1.90989 A13 1.93755 0.00000 -0.00001 0.00000 -0.00001 1.93753 A14 2.16029 0.00000 0.00003 0.00000 0.00003 2.16032 D1 -0.01088 0.00000 0.00004 0.00000 0.00004 -0.01084 D2 -1.94159 0.00000 0.00001 0.00000 0.00001 -1.94157 D3 1.92456 0.00000 0.00003 0.00000 0.00003 1.92459 D4 0.01081 0.00000 -0.00004 0.00000 -0.00004 0.01077 D5 -1.90028 0.00000 -0.00002 0.00000 -0.00003 -1.90031 D6 1.95297 0.00000 -0.00005 -0.00001 -0.00006 1.95291 D7 0.01008 0.00000 -0.00004 0.00000 -0.00004 0.01004 D8 1.93386 0.00000 0.00001 -0.00001 0.00000 1.93385 D9 -1.91855 0.00000 -0.00005 0.00000 -0.00005 -1.91859 D10 -0.01003 0.00000 0.00004 0.00000 0.00004 -0.00999 D11 1.89668 0.00000 0.00004 0.00002 0.00006 1.89673 D12 -1.94156 0.00000 0.00007 0.00001 0.00008 -1.94148 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000130 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-2.825306D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385070 2.613400 -0.020814 2 35 0 1.056248 0.165263 -0.010195 3 13 0 -1.525723 0.206410 0.008293 4 13 0 1.035265 2.764850 -0.014265 5 17 0 -2.303677 -0.510756 -1.896443 6 17 0 -2.283730 -0.473949 1.933845 7 17 0 1.702192 3.499029 1.929003 8 35 0 1.804136 3.605883 -2.054652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457386 0.000000 3 Al 2.411272 2.582365 0.000000 4 Al 2.425078 2.599675 3.620054 0.000000 5 Cl 3.757948 3.912037 2.178890 5.041898 0.000000 6 Cl 3.762977 3.917057 2.178350 5.029978 3.830517 7 Cl 3.757302 3.910464 4.994988 2.181766 6.838085 8 Br 3.910570 4.071487 5.186533 2.337024 5.817721 6 7 8 6 Cl 0.000000 7 Cl 5.627802 0.000000 8 Br 7.018816 3.986392 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.330024 0.061508 -1.819901 2 35 0 -0.421266 0.218871 1.632697 3 13 0 -2.131885 -0.241023 -0.246370 4 13 0 1.402510 0.539919 -0.191881 5 17 0 -2.740853 -2.332842 -0.214547 6 17 0 -3.547545 1.406844 -0.406527 7 17 0 1.940356 2.650652 -0.316897 8 35 0 2.964380 -1.197453 -0.130380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200729 0.2451079 0.2148479 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8096600309 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000000 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144433 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001683 0.000002328 0.000001093 2 35 0.000007981 0.000008189 -0.000001062 3 13 -0.000006837 -0.000002919 0.000000849 4 13 -0.000002670 -0.000007224 0.000000007 5 17 -0.000000529 0.000001213 -0.000000755 6 17 0.000000749 -0.000002096 -0.000000537 7 17 0.000001398 -0.000000958 0.000000234 8 35 -0.000001774 0.000001468 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008189 RMS 0.000003369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007417 RMS 0.000002011 Search for a local minimum. Step number 34 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 5.78D-10 DEPred=-2.83D-10 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.74D-04 DXMaxT set to 7.14D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00382 0.02526 0.03033 0.04262 0.05054 Eigenvalues --- 0.05983 0.07154 0.08354 0.09466 0.09961 Eigenvalues --- 0.16090 0.17088 0.17094 0.17756 0.18150 Eigenvalues --- 0.19537 0.20931 0.77455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.85045 -0.90245 0.02441 0.07617 -0.04858 Iteration 1 RMS(Cart)= 0.00003458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55664 0.00000 0.00000 0.00000 0.00000 4.55664 R2 4.58273 0.00000 0.00001 0.00000 0.00001 4.58274 R3 4.87996 0.00001 0.00001 0.00000 0.00001 4.87998 R4 4.91267 -0.00001 0.00000 -0.00001 -0.00001 4.91266 R5 4.11751 0.00000 0.00001 0.00000 0.00001 4.11751 R6 4.11649 0.00000 0.00001 0.00000 0.00001 4.11649 R7 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R8 4.41633 0.00000 0.00001 -0.00001 0.00000 4.41634 A1 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A2 1.54680 0.00000 0.00000 0.00000 0.00000 1.54680 A3 1.52828 0.00000 0.00000 0.00000 0.00000 1.52828 A4 1.91647 0.00000 0.00001 -0.00001 0.00000 1.91648 A5 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A6 1.92355 0.00000 0.00001 0.00000 0.00001 1.92356 A7 1.92759 0.00000 0.00000 0.00001 0.00001 1.92760 A8 2.14801 0.00000 -0.00002 0.00000 -0.00002 2.14799 A9 1.51638 0.00000 0.00000 0.00000 0.00000 1.51638 A10 1.90552 0.00000 0.00001 0.00001 0.00002 1.90554 A11 1.92673 0.00000 -0.00001 -0.00001 -0.00002 1.92672 A12 1.90989 0.00000 -0.00001 0.00000 -0.00001 1.90988 A13 1.93753 0.00000 -0.00001 0.00000 -0.00001 1.93753 A14 2.16032 0.00000 0.00001 0.00000 0.00001 2.16033 D1 -0.01084 0.00000 0.00001 0.00001 0.00002 -0.01082 D2 -1.94157 0.00000 0.00000 0.00001 0.00001 -1.94156 D3 1.92459 0.00000 0.00001 0.00001 0.00002 1.92461 D4 0.01077 0.00000 -0.00001 -0.00001 -0.00002 0.01076 D5 -1.90031 0.00000 0.00000 0.00000 -0.00001 -1.90032 D6 1.95291 0.00000 -0.00002 -0.00001 -0.00003 1.95288 D7 0.01004 0.00000 -0.00001 0.00000 -0.00002 0.01002 D8 1.93385 0.00000 0.00000 -0.00001 -0.00001 1.93384 D9 -1.91859 0.00000 -0.00002 -0.00001 -0.00003 -1.91862 D10 -0.00999 0.00000 0.00001 0.00000 0.00002 -0.00997 D11 1.89673 0.00000 0.00002 0.00001 0.00004 1.89677 D12 -1.94148 0.00000 0.00002 0.00001 0.00004 -1.94144 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000092 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-1.649850D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385073 2.613405 -0.020798 2 35 0 1.056257 0.165281 -0.010157 3 13 0 -1.525721 0.206416 0.008292 4 13 0 1.035268 2.764862 -0.014254 5 17 0 -2.303659 -0.510749 -1.896455 6 17 0 -2.283767 -0.473979 1.933818 7 17 0 1.702241 3.499040 1.929000 8 35 0 1.804095 3.605855 -2.054674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457387 0.000000 3 Al 2.411270 2.582372 0.000000 4 Al 2.425084 2.599669 3.620057 0.000000 5 Cl 3.757955 3.912055 2.178893 5.041898 0.000000 6 Cl 3.762993 3.917072 2.178353 5.030017 3.830501 7 Cl 3.757335 3.910444 4.995020 2.181766 6.838110 8 Br 3.910551 4.071469 5.186491 2.337024 5.817655 6 7 8 6 Cl 0.000000 7 Cl 5.627892 0.000000 8 Br 7.018813 3.986407 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.330024 0.061482 -1.819908 2 35 0 -0.421249 0.218949 1.632686 3 13 0 -2.131876 -0.241026 -0.246363 4 13 0 1.402522 0.539924 -0.191899 5 17 0 -2.740834 -2.332849 -0.214481 6 17 0 -3.547580 1.406803 -0.406557 7 17 0 1.940405 2.650647 -0.316930 8 35 0 2.964339 -1.197494 -0.130364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200700 0.2451092 0.2148481 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8095235528 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000001 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144431 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000002104 0.000002350 0.000001611 2 35 0.000007110 0.000007448 -0.000001120 3 13 -0.000007195 -0.000003732 0.000000851 4 13 -0.000002758 -0.000007449 -0.000000128 5 17 0.000000068 0.000001681 -0.000000385 6 17 0.000001328 -0.000001530 -0.000000908 7 17 0.000000888 -0.000000682 -0.000000259 8 35 -0.000001545 0.000001914 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007449 RMS 0.000003321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006743 RMS 0.000001827 Search for a local minimum. Step number 35 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 2.90D-10 DEPred=-1.65D-10 R=-1.76D+00 Trust test=-1.76D+00 RLast= 9.37D-05 DXMaxT set to 3.57D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00305 0.02468 0.03533 0.04249 0.05048 Eigenvalues --- 0.05598 0.06741 0.07432 0.09353 0.09906 Eigenvalues --- 0.12064 0.17088 0.17094 0.18094 0.18484 Eigenvalues --- 0.18605 0.21041 0.49931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.64924 -3.14712 0.43008 0.21096 -0.14316 Iteration 1 RMS(Cart)= 0.00008239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55664 0.00000 -0.00001 0.00000 0.00000 4.55664 R2 4.58274 0.00000 0.00001 -0.00001 0.00001 4.58275 R3 4.87998 0.00001 0.00003 0.00001 0.00004 4.88001 R4 4.91266 -0.00001 -0.00003 0.00000 -0.00004 4.91263 R5 4.11751 0.00000 0.00001 0.00000 0.00001 4.11752 R6 4.11649 0.00000 0.00000 0.00000 0.00000 4.11649 R7 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R8 4.41634 0.00000 0.00000 0.00001 0.00001 4.41634 A1 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A2 1.54680 0.00000 0.00000 0.00000 0.00000 1.54680 A3 1.52828 0.00000 -0.00001 0.00000 -0.00001 1.52827 A4 1.91648 0.00000 -0.00002 0.00000 -0.00002 1.91645 A5 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A6 1.92356 0.00000 0.00000 0.00000 0.00000 1.92355 A7 1.92760 0.00000 0.00003 0.00000 0.00003 1.92763 A8 2.14799 0.00000 -0.00002 0.00000 -0.00001 2.14797 A9 1.51638 0.00000 0.00000 0.00000 0.00001 1.51639 A10 1.90554 0.00000 0.00004 0.00000 0.00004 1.90558 A11 1.92672 0.00000 -0.00002 -0.00001 -0.00003 1.92669 A12 1.90988 0.00000 -0.00002 0.00000 -0.00001 1.90987 A13 1.93753 0.00000 -0.00002 0.00000 -0.00001 1.93751 A14 2.16033 0.00000 0.00001 0.00000 0.00001 2.16034 D1 -0.01082 0.00000 0.00003 0.00002 0.00004 -0.01078 D2 -1.94156 0.00000 0.00003 0.00001 0.00005 -1.94151 D3 1.92461 0.00000 0.00005 0.00002 0.00007 1.92469 D4 0.01076 0.00000 -0.00002 -0.00002 -0.00004 0.01072 D5 -1.90032 0.00000 -0.00001 -0.00002 -0.00003 -1.90034 D6 1.95288 0.00000 -0.00004 -0.00001 -0.00005 1.95283 D7 0.01002 0.00000 -0.00002 -0.00001 -0.00004 0.00999 D8 1.93384 0.00000 -0.00005 -0.00002 -0.00006 1.93378 D9 -1.91862 0.00000 -0.00005 -0.00001 -0.00006 -1.91868 D10 -0.00997 0.00000 0.00002 0.00001 0.00004 -0.00994 D11 1.89677 0.00000 0.00007 0.00001 0.00008 1.89685 D12 -1.94144 0.00000 0.00004 0.00002 0.00006 -1.94138 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000193 0.000060 NO RMS Displacement 0.000082 0.000040 NO Predicted change in Energy=-2.135673D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385081 2.613403 -0.020749 2 35 0 1.056281 0.165309 -0.010074 3 13 0 -1.525717 0.206414 0.008309 4 13 0 1.035263 2.764871 -0.014238 5 17 0 -2.303591 -0.510688 -1.896491 6 17 0 -2.283865 -0.474050 1.933770 7 17 0 1.702343 3.499077 1.928969 8 35 0 1.804006 3.605795 -2.054724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457387 0.000000 3 Al 2.411270 2.582391 0.000000 4 Al 2.425088 2.599650 3.620060 0.000000 5 Cl 3.757927 3.912069 2.178896 5.041836 0.000000 6 Cl 3.763021 3.917128 2.178353 5.030105 3.830488 7 Cl 3.757393 3.910408 4.995091 2.181767 6.838119 8 Br 3.910520 4.071440 5.186420 2.337028 5.817458 6 7 8 6 Cl 0.000000 7 Cl 5.628109 0.000000 8 Br 7.018825 3.986418 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.330038 0.061443 -1.819913 2 35 0 -0.421219 0.219109 1.632674 3 13 0 -2.131870 -0.241030 -0.246339 4 13 0 1.402527 0.539936 -0.191935 5 17 0 -2.740720 -2.332887 -0.214355 6 17 0 -3.547684 1.406695 -0.406626 7 17 0 1.940503 2.650634 -0.317005 8 35 0 2.964260 -1.197561 -0.130335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200646 0.2451119 0.2148490 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8093884433 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000002 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144426 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000002594 0.000002496 0.000002982 2 35 0.000004871 0.000005462 -0.000000745 3 13 -0.000006798 -0.000003681 -0.000000698 4 13 -0.000002006 -0.000006682 -0.000001455 5 17 0.000000597 0.000001512 0.000000105 6 17 0.000002255 -0.000001151 -0.000000781 7 17 -0.000000004 -0.000000230 -0.000000454 8 35 -0.000001508 0.000002275 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006798 RMS 0.000002926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004985 RMS 0.000001561 Search for a local minimum. Step number 36 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 4.97D-10 DEPred=-2.14D-10 R=-2.33D+00 Trust test=-2.33D+00 RLast= 2.09D-04 DXMaxT set to 1.78D-01 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 Eigenvalues --- 0.00289 0.02381 0.03120 0.04199 0.04905 Eigenvalues --- 0.05111 0.06361 0.06953 0.09110 0.09811 Eigenvalues --- 0.10464 0.17089 0.17095 0.18082 0.18201 Eigenvalues --- 0.19576 0.21463 0.41034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.93699 -1.32109 0.08615 0.32072 -0.02278 Iteration 1 RMS(Cart)= 0.00007180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55664 0.00000 0.00000 0.00000 0.00000 4.55664 R2 4.58275 0.00000 0.00000 0.00000 0.00000 4.58275 R3 4.88001 0.00000 0.00002 0.00001 0.00004 4.88005 R4 4.91263 0.00000 -0.00003 -0.00001 -0.00004 4.91259 R5 4.11752 0.00000 0.00000 0.00000 0.00000 4.11752 R6 4.11649 0.00000 -0.00001 0.00000 -0.00001 4.11648 R7 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R8 4.41634 0.00000 0.00000 0.00000 0.00000 4.41634 A1 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A2 1.54680 0.00000 0.00000 0.00000 0.00000 1.54681 A3 1.52827 0.00000 -0.00001 0.00000 -0.00001 1.52826 A4 1.91645 0.00000 -0.00003 0.00000 -0.00002 1.91643 A5 1.92066 0.00000 0.00001 0.00000 0.00002 1.92068 A6 1.92355 0.00000 -0.00001 0.00000 -0.00001 1.92354 A7 1.92763 0.00000 0.00003 0.00000 0.00002 1.92765 A8 2.14797 0.00000 0.00000 0.00000 0.00000 2.14797 A9 1.51639 0.00000 0.00001 0.00000 0.00001 1.51639 A10 1.90558 0.00000 0.00003 0.00000 0.00002 1.90560 A11 1.92669 0.00000 -0.00001 0.00000 -0.00002 1.92667 A12 1.90987 0.00000 -0.00001 0.00000 0.00000 1.90986 A13 1.93751 0.00000 0.00000 0.00001 0.00000 1.93752 A14 2.16034 0.00000 0.00000 0.00000 -0.00001 2.16033 D1 -0.01078 0.00000 0.00003 0.00001 0.00004 -0.01074 D2 -1.94151 0.00000 0.00004 0.00002 0.00006 -1.94146 D3 1.92469 0.00000 0.00006 0.00001 0.00006 1.92475 D4 0.01072 0.00000 -0.00003 -0.00001 -0.00004 0.01068 D5 -1.90034 0.00000 -0.00003 -0.00001 -0.00004 -1.90038 D6 1.95283 0.00000 -0.00003 0.00000 -0.00004 1.95279 D7 0.00999 0.00000 -0.00003 -0.00001 -0.00004 0.00995 D8 1.93378 0.00000 -0.00006 -0.00001 -0.00007 1.93371 D9 -1.91868 0.00000 -0.00004 -0.00001 -0.00005 -1.91874 D10 -0.00994 0.00000 0.00003 0.00001 0.00004 -0.00990 D11 1.89685 0.00000 0.00006 0.00001 0.00006 1.89692 D12 -1.94138 0.00000 0.00004 0.00001 0.00005 -1.94132 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000155 0.000060 NO RMS Displacement 0.000072 0.000040 NO Predicted change in Energy=-2.254696D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385082 2.613398 -0.020697 2 35 0 1.056298 0.165325 -0.010002 3 13 0 -1.525720 0.206408 0.008328 4 13 0 1.035262 2.764866 -0.014231 5 17 0 -2.303523 -0.510624 -1.896528 6 17 0 -2.283947 -0.474110 1.933735 7 17 0 1.702421 3.499118 1.928930 8 35 0 1.803932 3.605748 -2.054762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457385 0.000000 3 Al 2.411270 2.582410 0.000000 4 Al 2.425088 2.599629 3.620061 0.000000 5 Cl 3.757897 3.912069 2.178896 5.041762 0.000000 6 Cl 3.763040 3.917171 2.178349 5.030177 3.830487 7 Cl 3.757422 3.910385 4.995152 2.181766 6.838110 8 Br 3.910497 4.071426 5.186370 2.337028 5.817280 6 7 8 6 Cl 0.000000 7 Cl 5.628294 0.000000 8 Br 7.018839 3.986411 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.330050 0.061426 -1.819912 2 35 0 -0.421205 0.219237 1.632666 3 13 0 -2.131872 -0.241036 -0.246325 4 13 0 1.402525 0.539942 -0.191951 5 17 0 -2.740600 -2.332927 -0.214263 6 17 0 -3.547775 1.406602 -0.406684 7 17 0 1.940584 2.650615 -0.317067 8 35 0 2.964200 -1.197607 -0.130314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200613 0.2451141 0.2148500 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8093865083 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144421 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000002467 0.000002422 0.000003869 2 35 0.000003263 0.000003623 -0.000000465 3 13 -0.000005669 -0.000002763 -0.000002092 4 13 -0.000001552 -0.000005514 -0.000002013 5 17 0.000000578 0.000000988 0.000000186 6 17 0.000002638 -0.000001199 -0.000000289 7 17 -0.000000405 -0.000000010 -0.000000093 8 35 -0.000001320 0.000002453 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005669 RMS 0.000002504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003388 RMS 0.000001468 Search for a local minimum. Step number 37 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 4.41D-10 DEPred=-2.25D-10 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.90D-04 DXMaxT set to 8.92D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00256 0.02236 0.02861 0.04063 0.04273 Eigenvalues --- 0.05065 0.06483 0.06760 0.08875 0.09722 Eigenvalues --- 0.10147 0.17089 0.17108 0.17947 0.18122 Eigenvalues --- 0.19686 0.21771 0.34030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 4.84078 -6.10270 1.60712 1.51470 -0.85991 Iteration 1 RMS(Cart)= 0.00011601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55664 0.00000 -0.00001 0.00001 0.00000 4.55663 R2 4.58275 0.00000 0.00001 -0.00001 0.00000 4.58275 R3 4.88005 0.00000 0.00005 0.00001 0.00006 4.88011 R4 4.91259 0.00000 -0.00006 -0.00001 -0.00007 4.91252 R5 4.11752 0.00000 -0.00001 0.00000 -0.00001 4.11751 R6 4.11648 0.00000 -0.00001 0.00000 -0.00001 4.11647 R7 4.12294 0.00000 -0.00001 0.00001 0.00000 4.12294 R8 4.41634 0.00000 -0.00001 0.00001 0.00000 4.41635 A1 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A2 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 A3 1.52826 0.00000 -0.00001 0.00000 -0.00001 1.52825 A4 1.91643 0.00000 -0.00001 0.00000 -0.00001 1.91642 A5 1.92068 0.00000 0.00002 0.00000 0.00002 1.92070 A6 1.92354 0.00000 -0.00002 -0.00001 -0.00003 1.92351 A7 1.92765 0.00000 0.00000 -0.00001 0.00000 1.92764 A8 2.14797 0.00000 0.00002 0.00000 0.00002 2.14800 A9 1.51639 0.00000 0.00001 0.00001 0.00001 1.51641 A10 1.90560 0.00000 0.00000 -0.00001 -0.00001 1.90559 A11 1.92667 0.00000 -0.00002 0.00001 -0.00001 1.92666 A12 1.90986 0.00000 0.00002 0.00000 0.00001 1.90987 A13 1.93752 0.00000 0.00003 0.00000 0.00003 1.93755 A14 2.16033 0.00000 -0.00002 0.00000 -0.00002 2.16031 D1 -0.01074 0.00000 0.00009 0.00001 0.00010 -0.01065 D2 -1.94146 0.00000 0.00012 0.00001 0.00013 -1.94132 D3 1.92475 0.00000 0.00009 0.00000 0.00009 1.92484 D4 0.01068 0.00000 -0.00009 -0.00001 -0.00009 0.01058 D5 -1.90038 0.00000 -0.00011 0.00000 -0.00011 -1.90050 D6 1.95279 0.00000 -0.00005 -0.00001 -0.00006 1.95274 D7 0.00995 0.00000 -0.00008 -0.00001 -0.00009 0.00986 D8 1.93371 0.00000 -0.00010 0.00000 -0.00011 1.93360 D9 -1.91874 0.00000 -0.00009 -0.00001 -0.00010 -1.91884 D10 -0.00990 0.00000 0.00008 0.00001 0.00009 -0.00981 D11 1.89692 0.00000 0.00008 0.00000 0.00008 1.89700 D12 -1.94132 0.00000 0.00010 0.00000 0.00010 -1.94123 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000238 0.000060 NO RMS Displacement 0.000116 0.000040 NO Predicted change in Energy=-5.999151D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385075 2.613399 -0.020577 2 35 0 1.056306 0.165328 -0.009876 3 13 0 -1.525746 0.206412 0.008347 4 13 0 1.035272 2.764832 -0.014232 5 17 0 -2.303408 -0.510516 -1.896602 6 17 0 -2.284047 -0.474209 1.933681 7 17 0 1.702513 3.499205 1.928855 8 35 0 1.803822 3.605680 -2.054824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457384 0.000000 3 Al 2.411267 2.582443 0.000000 4 Al 2.425088 2.599592 3.620060 0.000000 5 Cl 3.757879 3.912056 2.178893 5.041627 0.000000 6 Cl 3.763057 3.917191 2.178343 5.030272 3.830505 7 Cl 3.757411 3.910370 4.995247 2.181765 6.838084 8 Br 3.910479 4.071438 5.186301 2.337030 5.816996 6 7 8 6 Cl 0.000000 7 Cl 5.628562 0.000000 8 Br 7.018857 3.986389 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.330052 0.061460 -1.819913 2 35 0 -0.421220 0.219422 1.632657 3 13 0 -2.131874 -0.241061 -0.246341 4 13 0 1.402515 0.539944 -0.191934 5 17 0 -2.740388 -2.333010 -0.214159 6 17 0 -3.547904 1.406454 -0.406753 7 17 0 1.940707 2.650577 -0.317160 8 35 0 2.964120 -1.197669 -0.130277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200559 0.2451176 0.2148517 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8094753411 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000001 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144418 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001195 0.000001370 0.000003701 2 35 0.000001669 0.000001771 -0.000000844 3 13 -0.000002583 -0.000001144 -0.000002606 4 13 -0.000000935 -0.000002585 -0.000001775 5 17 -0.000000182 0.000000391 -0.000000105 6 17 0.000002161 -0.000001495 0.000000357 7 17 -0.000000138 -0.000000169 0.000000567 8 35 -0.000001186 0.000001861 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 RMS 0.000001608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002252 RMS 0.000000988 Search for a local minimum. Step number 38 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 2.88D-10 DEPred=-6.00D-10 R=-4.81D-01 Trust test=-4.81D-01 RLast= 3.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00212 0.01916 0.02910 0.03884 0.04231 Eigenvalues --- 0.05080 0.06271 0.06697 0.08443 0.09661 Eigenvalues --- 0.10087 0.16867 0.17094 0.17134 0.18113 Eigenvalues --- 0.19277 0.19465 0.21809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.08178525D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.32593 -2.29916 0.64364 1.08838 -0.75879 Iteration 1 RMS(Cart)= 0.00008211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55663 0.00000 -0.00001 0.00000 0.00000 4.55663 R2 4.58275 0.00000 0.00001 0.00000 0.00000 4.58275 R3 4.88011 0.00000 0.00005 0.00000 0.00005 4.88016 R4 4.91252 0.00000 -0.00005 0.00000 -0.00006 4.91246 R5 4.11751 0.00000 -0.00001 0.00000 0.00000 4.11751 R6 4.11647 0.00000 0.00000 0.00000 0.00000 4.11647 R7 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R8 4.41635 0.00000 0.00000 0.00000 0.00000 4.41635 A1 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A2 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 A3 1.52825 0.00000 -0.00001 0.00000 -0.00001 1.52824 A4 1.91642 0.00000 0.00002 0.00000 0.00002 1.91644 A5 1.92070 0.00000 0.00001 0.00000 0.00001 1.92070 A6 1.92351 0.00000 -0.00002 0.00000 -0.00002 1.92349 A7 1.92764 0.00000 -0.00003 0.00000 -0.00003 1.92762 A8 2.14800 0.00000 0.00002 0.00000 0.00002 2.14802 A9 1.51641 0.00000 0.00001 0.00000 0.00001 1.51642 A10 1.90559 0.00000 -0.00003 0.00000 -0.00003 1.90556 A11 1.92666 0.00000 -0.00001 0.00001 0.00000 1.92666 A12 1.90987 0.00000 0.00002 0.00000 0.00002 1.90989 A13 1.93755 0.00000 0.00003 -0.00001 0.00003 1.93757 A14 2.16031 0.00000 -0.00002 0.00000 -0.00002 2.16029 D1 -0.01065 0.00000 0.00009 0.00000 0.00009 -0.01056 D2 -1.94132 0.00000 0.00011 0.00000 0.00011 -1.94121 D3 1.92484 0.00000 0.00005 0.00000 0.00005 1.92489 D4 0.01058 0.00000 -0.00009 0.00000 -0.00009 0.01049 D5 -1.90050 0.00000 -0.00011 0.00000 -0.00011 -1.90060 D6 1.95274 0.00000 -0.00005 -0.00001 -0.00005 1.95269 D7 0.00986 0.00000 -0.00008 0.00000 -0.00008 0.00978 D8 1.93360 0.00000 -0.00006 0.00000 -0.00006 1.93354 D9 -1.91884 0.00000 -0.00008 0.00000 -0.00008 -1.91892 D10 -0.00981 0.00000 0.00008 0.00000 0.00008 -0.00973 D11 1.89700 0.00000 0.00005 0.00000 0.00005 1.89705 D12 -1.94123 0.00000 0.00008 -0.00001 0.00007 -1.94116 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000206 0.000060 NO RMS Displacement 0.000082 0.000040 NO Predicted change in Energy=-1.219290D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385064 2.613410 -0.020468 2 35 0 1.056302 0.165324 -0.009784 3 13 0 -1.525776 0.206427 0.008347 4 13 0 1.035287 2.764798 -0.014238 5 17 0 -2.303333 -0.510451 -1.896662 6 17 0 -2.284092 -0.474282 1.933644 7 17 0 1.702558 3.499277 1.928801 8 35 0 1.803758 3.605627 -2.054868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457385 0.000000 3 Al 2.411265 2.582469 0.000000 4 Al 2.425089 2.599563 3.620058 0.000000 5 Cl 3.757902 3.912049 2.178891 5.041544 0.000000 6 Cl 3.763063 3.917173 2.178342 5.030324 3.830524 7 Cl 3.757369 3.910371 4.995312 2.181767 6.838073 8 Br 3.910481 4.071454 5.186252 2.337030 5.816814 6 7 8 6 Cl 0.000000 7 Cl 5.628727 0.000000 8 Br 7.018860 3.986373 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.330044 0.061532 -1.819920 2 35 0 -0.421244 0.219533 1.632648 3 13 0 -2.131871 -0.241088 -0.246375 4 13 0 1.402510 0.539941 -0.191903 5 17 0 -2.740250 -2.333073 -0.214116 6 17 0 -3.547975 1.406363 -0.406770 7 17 0 1.940791 2.650547 -0.317214 8 35 0 2.964068 -1.197715 -0.130249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200516 0.2451202 0.2148527 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8095238248 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloisomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000002 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4677144417 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000301 -0.000000144 0.000002360 2 35 0.000000935 0.000000899 -0.000001743 3 13 0.000000007 -0.000000485 -0.000001296 4 13 -0.000000569 -0.000000127 0.000000089 5 17 -0.000000781 0.000000625 -0.000000174 6 17 0.000001382 -0.000001494 0.000000094 7 17 0.000000407 -0.000000619 0.000000449 8 35 -0.000001080 0.000001346 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001043 RMS 0.000000436 Search for a local minimum. Step number 39 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 1.18D-10 DEPred=-1.22D-10 R=-9.71D-01 Trust test=-9.71D-01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00219 0.01906 0.02964 0.04085 0.04276 Eigenvalues --- 0.05101 0.06023 0.06682 0.07885 0.09066 Eigenvalues --- 0.09781 0.10250 0.17090 0.17137 0.17388 Eigenvalues --- 0.18111 0.19392 0.21742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.59332843D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.49481 -0.99647 0.94271 -0.54717 0.10613 Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55663 0.00000 0.00000 0.00000 0.00000 4.55663 R2 4.58275 0.00000 0.00000 0.00000 0.00000 4.58275 R3 4.88016 0.00000 0.00000 0.00000 0.00001 4.88017 R4 4.91246 0.00000 -0.00001 0.00000 -0.00001 4.91246 R5 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 R6 4.11647 0.00000 0.00000 0.00000 0.00000 4.11647 R7 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R8 4.41635 0.00000 0.00000 0.00000 0.00000 4.41635 A1 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A2 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 A3 1.52824 0.00000 0.00000 0.00000 0.00000 1.52824 A4 1.91644 0.00000 0.00001 0.00000 0.00001 1.91645 A5 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A6 1.92349 0.00000 0.00000 0.00000 0.00000 1.92350 A7 1.92762 0.00000 -0.00001 0.00000 -0.00001 1.92761 A8 2.14802 0.00000 0.00000 0.00000 0.00000 2.14802 A9 1.51642 0.00000 0.00000 0.00000 0.00000 1.51642 A10 1.90556 0.00000 -0.00001 0.00000 -0.00001 1.90555 A11 1.92666 0.00000 0.00000 0.00000 0.00001 1.92667 A12 1.90989 0.00000 0.00000 0.00000 0.00000 1.90990 A13 1.93757 0.00000 0.00000 0.00000 0.00000 1.93757 A14 2.16029 0.00000 0.00000 0.00000 0.00000 2.16029 D1 -0.01056 0.00000 0.00001 0.00000 0.00001 -0.01055 D2 -1.94121 0.00000 0.00001 0.00000 0.00001 -1.94120 D3 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 D4 0.01049 0.00000 -0.00001 0.00000 -0.00001 0.01048 D5 -1.90060 0.00000 -0.00001 -0.00001 -0.00002 -1.90062 D6 1.95269 0.00000 -0.00001 -0.00001 -0.00001 1.95267 D7 0.00978 0.00000 -0.00001 0.00000 -0.00001 0.00977 D8 1.93354 0.00000 0.00000 0.00000 0.00000 1.93354 D9 -1.91892 0.00000 -0.00001 0.00000 0.00000 -1.91893 D10 -0.00973 0.00000 0.00001 0.00000 0.00001 -0.00972 D11 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 D12 -1.94116 0.00000 0.00000 0.00000 0.00000 -1.94116 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000034 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.900960D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4113 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4251 -DE/DX = 0.0 ! ! R3 R(2,3) 2.5825 -DE/DX = 0.0 ! ! R4 R(2,4) 2.5996 -DE/DX = 0.0 ! ! R5 R(3,5) 2.1789 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1783 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1818 -DE/DX = 0.0 ! ! R8 R(4,8) 2.337 -DE/DX = 0.0 ! ! A1 A(3,1,4) 96.9225 -DE/DX = 0.0 ! ! A2 A(3,2,4) 88.6256 -DE/DX = 0.0 ! ! A3 A(1,3,2) 87.5617 -DE/DX = 0.0 ! ! A4 A(1,3,5) 109.804 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.0482 -DE/DX = 0.0 ! ! A6 A(2,3,5) 110.2081 -DE/DX = 0.0 ! ! A7 A(2,3,6) 110.4442 -DE/DX = 0.0 ! ! A8 A(5,3,6) 123.0724 -DE/DX = 0.0 ! ! A9 A(1,4,2) 86.8844 -DE/DX = 0.0 ! ! A10 A(1,4,7) 109.1805 -DE/DX = 0.0 ! ! A11 A(1,4,8) 110.3894 -DE/DX = 0.0 ! ! A12 A(2,4,7) 109.4287 -DE/DX = 0.0 ! ! A13 A(2,4,8) 111.0149 -DE/DX = 0.0 ! ! A14 A(7,4,8) 123.7757 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.6049 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -111.2234 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 110.2881 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.6013 -DE/DX = 0.0 ! ! D5 D(3,1,4,7) -108.8966 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) 111.8806 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.5604 -DE/DX = 0.0 ! ! D8 D(4,2,3,5) 110.7836 -DE/DX = 0.0 ! ! D9 D(4,2,3,6) -109.9461 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.5575 -DE/DX = 0.0 ! ! D11 D(3,2,4,7) 108.6931 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) -111.2201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.385064 2.613410 -0.020468 2 35 0 1.056302 0.165324 -0.009784 3 13 0 -1.525776 0.206427 0.008347 4 13 0 1.035287 2.764798 -0.014238 5 17 0 -2.303333 -0.510451 -1.896662 6 17 0 -2.284092 -0.474282 1.933644 7 17 0 1.702558 3.499277 1.928801 8 35 0 1.803758 3.605627 -2.054868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.457385 0.000000 3 Al 2.411265 2.582469 0.000000 4 Al 2.425089 2.599563 3.620058 0.000000 5 Cl 3.757902 3.912049 2.178891 5.041544 0.000000 6 Cl 3.763063 3.917173 2.178342 5.030324 3.830524 7 Cl 3.757369 3.910371 4.995312 2.181767 6.838073 8 Br 3.910481 4.071454 5.186252 2.337030 5.816814 6 7 8 6 Cl 0.000000 7 Cl 5.628727 0.000000 8 Br 7.018860 3.986373 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.330044 0.061532 -1.819920 2 35 0 -0.421244 0.219533 1.632648 3 13 0 -2.131871 -0.241088 -0.246375 4 13 0 1.402510 0.539941 -0.191903 5 17 0 -2.740250 -2.333073 -0.214116 6 17 0 -3.547975 1.406363 -0.406770 7 17 0 1.940791 2.650547 -0.317214 8 35 0 2.964068 -1.197715 -0.130249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200516 0.2451202 0.2148527 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.89858 -0.85006 -0.84507 -0.83887 -0.83752 Alpha occ. eigenvalues -- -0.79859 -0.51680 -0.49581 -0.45113 -0.43701 Alpha occ. eigenvalues -- -0.43093 -0.41490 -0.40816 -0.39369 -0.39259 Alpha occ. eigenvalues -- -0.37313 -0.36623 -0.36210 -0.35819 -0.35611 Alpha occ. eigenvalues -- -0.35344 -0.35038 -0.33622 -0.33394 Alpha virt. eigenvalues -- -0.12307 -0.10636 -0.07051 -0.02016 -0.01053 Alpha virt. eigenvalues -- -0.00628 0.01198 0.02439 0.14423 0.14603 Alpha virt. eigenvalues -- 0.16004 0.16913 0.18856 0.19995 0.45187 Alpha virt. eigenvalues -- 0.46610 0.49829 0.51866 0.53704 0.55726 Alpha virt. eigenvalues -- 0.64895 0.65991 0.68172 0.69685 0.70227 Alpha virt. eigenvalues -- 0.70677 0.72457 0.73436 0.74582 0.76374 Alpha virt. eigenvalues -- 0.77180 0.80966 3.52746 6.19011 6.78101 Alpha virt. eigenvalues -- 7.61127 8.41204 8.61707 18.68548 19.12842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.213086 -0.047401 0.122791 0.113515 -0.012938 -0.012801 2 Br -0.047401 7.064683 0.154107 0.144132 -0.016027 -0.015869 3 Al 0.122791 0.154107 1.263119 -0.073010 0.312145 0.312523 4 Al 0.113515 0.144132 -0.073010 1.308170 -0.002930 -0.002892 5 Cl -0.012938 -0.016027 0.312145 -0.002930 7.043774 -0.011956 6 Cl -0.012801 -0.015869 0.312523 -0.002892 -0.011956 7.041639 7 Cl -0.012888 -0.015990 -0.002861 0.310921 0.000000 0.000003 8 Br -0.014894 -0.018239 -0.003511 0.347859 0.000008 0.000000 7 8 1 Cl -0.012888 -0.014894 2 Br -0.015990 -0.018239 3 Al -0.002861 -0.003511 4 Al 0.310921 0.347859 5 Cl 0.000000 0.000008 6 Cl 0.000003 0.000000 7 Cl 7.046608 -0.013880 8 Br -0.013880 6.939089 Mulliken charges: 1 1 Cl -0.348470 2 Br -0.249396 3 Al 0.914698 4 Al 0.854236 5 Cl -0.312076 6 Cl -0.310646 7 Cl -0.311912 8 Br -0.236433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.348470 2 Br -0.249396 3 Al 0.914698 4 Al 0.854236 5 Cl -0.312076 6 Cl -0.310646 7 Cl -0.311912 8 Br -0.236433 Electronic spatial extent (au): = 1704.7529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5547 Y= -0.3563 Z= 0.5142 Tot= 0.8361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3812 YY= -117.9513 ZZ= -104.2102 XY= -0.9951 XZ= -0.5789 YZ= 0.7584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8670 YY= -5.4370 ZZ= 8.3040 XY= -0.9951 XZ= -0.5789 YZ= 0.7584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 98.9122 YYY= -38.3869 ZZZ= 47.1503 XYY= 33.8228 XXY= -16.0707 XXZ= 20.7316 XZZ= 25.7494 YZZ= -10.1614 YYZ= 19.3065 XYZ= 0.1004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3366.8794 YYYY= -1433.1756 ZZZZ= -677.1559 XXXY= -96.3460 XXXZ= -47.2146 YYYX= -177.3202 YYYZ= 18.3430 ZZZX= -31.1083 ZZZY= 15.3158 XXYY= -846.9110 XXZZ= -619.5819 YYZZ= -340.8489 XXYZ= 11.8832 YYXZ= -11.4712 ZZXY= -30.5944 N-N= 1.388095238248D+02 E-N=-4.563792078127D+02 KE= 3.285091086826D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|QL811|04- Mar-2014|0||# opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine| |isomer 3 optimisation||0,1|Cl,-1.3850644943,2.6134103913,-0.020467661 |Br,1.0563024585,0.16532433,-0.0097843529|Al,-1.5257761162,0.206426614 ,0.0083469441|Al,1.0352870914,2.7647984776,-0.0142378662|Cl,-2.3033332 781,-0.5104508271,-1.8966617787|Cl,-2.2840917434,-0.474282134,1.933643 5431|Cl,1.7025577444,3.499276875,1.9288010814|Br,1.8037578477,3.605626 553,-2.0548678797||Version=EM64W-G09RevD.01|State=1-A|HF=-90.4677144|R MSD=2.071e-009|RMSF=9.492e-007|Dipole=0.2653464,-0.0043469,-0.1943577| Quadrupole=1.6134039,2.0553023,-3.6687062,-4.3866031,-0.6136498,-0.887 8945|PG=C01 [X(Al2Br2Cl4)]||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 9 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 14:16:32 2014.