Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4376. 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\qloisomer2opt imisation.chk 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 2 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.01639 -0.04918 0. Al 0.52679 1.49401 0. Br 0.52685 -0.04918 0. Cl -1.01644 1.49401 -0.00027 Cl 1.39343 2.36036 -1.87509 Cl -1.88271 -0.91585 -1.87509 Cl -1.88271 -0.91519 1.8754 Br 1.45077 2.41837 2.00098 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(1,6) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(3,1,6) 112.7523 estimate D2E/DX2 ! ! A3 A(3,1,7) 112.7523 estimate D2E/DX2 ! ! A4 A(4,1,6) 112.7523 estimate D2E/DX2 ! ! A5 A(4,1,7) 112.7523 estimate D2E/DX2 ! ! A6 A(6,1,7) 113.6836 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,5) 112.7523 estimate D2E/DX2 ! ! A9 A(3,2,8) 112.7523 estimate D2E/DX2 ! ! A10 A(4,2,5) 112.7523 estimate D2E/DX2 ! ! A11 A(4,2,8) 112.7523 estimate D2E/DX2 ! ! A12 A(5,2,8) 113.6834 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9985 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.01 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 114.8064 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -114.7863 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.01 estimate D2E/DX2 ! ! D5 D(6,1,4,2) -114.8064 estimate D2E/DX2 ! ! D6 D(7,1,4,2) 114.7863 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.01 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -114.8066 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 114.7865 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.01 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 114.8066 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -114.7865 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.016393 -0.049180 0.000000 2 13 0 0.526793 1.494010 0.000000 3 35 0 0.526854 -0.049180 0.000000 4 17 0 -1.016436 1.494007 -0.000270 5 17 0 1.393433 2.360358 -1.875093 6 17 0 -1.882711 -0.915850 -1.875094 7 17 0 -1.882711 -0.915193 1.875398 8 35 0 1.450767 2.418373 2.000981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Br 1.543247 1.543190 0.000000 4 Cl 1.543187 1.543229 2.182469 0.000000 5 Cl 3.889616 2.240000 3.173769 3.173799 0.000000 6 Cl 2.240000 3.889615 3.173814 3.173768 4.633212 7 Cl 2.240000 3.889355 3.173814 3.173768 5.960582 8 Br 4.022390 2.390000 3.308528 3.308557 3.876932 6 7 8 6 Cl 0.000000 7 Cl 3.750492 0.000000 8 Br 6.103529 4.715984 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.352865 -0.277988 -0.136045 2 13 0 -0.681300 0.512337 -0.115567 3 35 0 0.351297 0.128946 0.965262 4 17 0 0.320356 0.105660 -1.216864 5 17 0 -1.144732 2.703809 -0.132367 6 17 0 3.173784 1.025957 -0.175803 7 17 0 1.815752 -2.469574 -0.119245 8 35 0 -2.623813 -0.879404 -0.073156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7160866 0.4009888 0.2957566 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 171.7232143387 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 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) = -88.6283057735 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 -0.41637 -0.40789 Alpha occ. eigenvalues -- -0.37164 -0.36274 -0.35855 -0.35042 -0.34833 Alpha occ. eigenvalues -- -0.34508 -0.34041 -0.32556 -0.32307 Alpha virt. eigenvalues -- -0.05917 -0.00939 -0.00634 -0.00543 0.03438 Alpha virt. eigenvalues -- 0.05676 0.05764 0.09331 0.10653 0.12342 Alpha virt. eigenvalues -- 0.14492 0.16493 0.28308 0.32615 0.39204 Alpha virt. eigenvalues -- 0.43440 0.48504 0.51331 0.53649 0.55412 Alpha virt. eigenvalues -- 0.60518 0.62152 0.69006 0.69766 0.72417 Alpha virt. eigenvalues -- 0.72881 0.75667 0.78032 0.80054 0.81083 Alpha virt. eigenvalues -- 0.81786 0.83520 7.37301 7.51793 8.33865 Alpha virt. eigenvalues -- 9.15560 9.65521 12.69413 19.22726 19.89962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 3.133372 -1.417893 0.250105 0.033290 -0.035831 0.418725 2 Al -1.417893 3.280325 0.159573 -0.054134 0.419509 -0.035481 3 Br 0.250105 0.159573 7.250372 -0.803652 -0.058451 -0.060210 4 Cl 0.033290 -0.054134 -0.803652 7.863510 -0.049486 -0.050141 5 Cl -0.035831 0.419509 -0.058451 -0.049486 7.005573 0.000100 6 Cl 0.418725 -0.035481 -0.060210 -0.050141 0.000100 7.010425 7 Cl 0.406845 -0.028138 -0.058107 -0.049530 -0.000022 -0.014545 8 Br -0.047073 0.477065 -0.064953 -0.055311 -0.017901 -0.000052 7 8 1 Al 0.406845 -0.047073 2 Al -0.028138 0.477065 3 Br -0.058107 -0.064953 4 Cl -0.049530 -0.055311 5 Cl -0.000022 -0.017901 6 Cl -0.014545 -0.000052 7 Cl 7.011585 0.000101 8 Br 0.000101 6.916032 Mulliken charges: 1 1 Al 0.258458 2 Al 0.199173 3 Br 0.385323 4 Cl 0.165454 5 Cl -0.263491 6 Cl -0.268821 7 Cl -0.268188 8 Br -0.207908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.258458 2 Al 0.199173 3 Br 0.385323 4 Cl 0.165454 5 Cl -0.263491 6 Cl -0.268821 7 Cl -0.268188 8 Br -0.207908 Electronic spatial extent (au): = 1266.3225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3334 Y= -0.1601 Z= 0.5644 Tot= 0.6748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.6793 YY= -117.0324 ZZ= -96.8793 XY= 3.2726 XZ= 0.5136 YZ= 0.2406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8156 YY= -5.1687 ZZ= 14.9844 XY= 3.2726 XZ= 0.5136 YZ= 0.2406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.3001 YYY= -27.8345 ZZZ= 28.7334 XYY= -27.6473 XXY= -10.8878 XXZ= 13.3751 XZZ= -20.2342 YZZ= -6.7596 YYZ= 12.2926 XYZ= -0.2455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2236.4961 YYYY= -1401.0021 ZZZZ= -320.2000 XXXY= 64.2291 XXXZ= 23.2310 YYYX= 134.7099 YYYZ= 6.8635 ZZZX= 16.1822 ZZZY= 5.8908 XXYY= -609.4324 XXZZ= -390.1302 YYZZ= -270.9223 XXYZ= 2.9894 YYXZ= 6.3361 ZZXY= 21.7062 N-N= 1.717232143387D+02 E-N=-5.177960427931D+02 KE= 3.581105336474D+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 13 -1.028574899 -0.756981351 0.000233293 2 13 0.756411083 1.028225220 -0.001935821 3 35 1.163816687 -1.166172215 -0.001226816 4 17 -0.888031176 0.885496977 -0.001599685 5 17 -0.002223041 0.001112199 0.008884243 6 17 -0.001376682 0.001946641 0.009327062 7 17 -0.001053048 0.002265287 -0.009720313 8 35 0.001031076 0.004107242 -0.003961964 ------------------------------------------------------------------- Cartesian Forces: Max 1.166172215 RMS 0.560797167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.074545857 RMS 0.333423389 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=-1.26532253D+00 EMin= 8.88201642D-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)= 0.04843963 RMS(Int)= 0.00080047 Iteration 2 RMS(Cart)= 0.00107208 RMS(Int)= 0.00047481 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 2.91631 1.07271 0.00000 0.18410 0.18466 3.10098 R2 2.91620 0.84440 0.00000 0.09336 0.09278 3.00898 R3 4.23299 -0.00803 0.00000 -0.00251 -0.00251 4.23047 R4 4.23299 -0.00861 0.00000 -0.00269 -0.00269 4.23029 R5 2.91621 1.07455 0.00000 0.18444 0.18500 3.10121 R6 2.91628 0.84632 0.00000 0.09362 0.09304 3.00932 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 1.57082 0.08388 0.00000 0.02495 0.02492 1.59575 A2 1.96790 -0.01179 0.00000 -0.00331 -0.00332 1.96458 A3 1.96790 -0.01145 0.00000 -0.00321 -0.00322 1.96468 A4 1.96790 -0.01889 0.00000 -0.00554 -0.00557 1.96233 A5 1.96790 -0.01856 0.00000 -0.00544 -0.00548 1.96242 A6 1.98415 -0.00753 0.00000 -0.00267 -0.00272 1.98143 A7 1.57083 0.08259 0.00000 0.02475 0.02472 1.59556 A8 1.96790 -0.01231 0.00000 -0.00352 -0.00352 1.96437 A9 1.96790 -0.01014 0.00000 -0.00285 -0.00285 1.96504 A10 1.96790 -0.01944 0.00000 -0.00575 -0.00578 1.96212 A11 1.96790 -0.01717 0.00000 -0.00505 -0.00509 1.96281 A12 1.98415 -0.00796 0.00000 -0.00279 -0.00284 1.98131 A13 1.57076 -0.16151 0.00000 -0.05598 -0.05417 1.51659 A14 1.57077 -0.00497 0.00000 0.00628 0.00452 1.57529 D1 0.00017 0.00056 0.00000 0.00017 0.00017 0.00035 D2 2.00375 0.01622 0.00000 0.00496 0.00496 2.00870 D3 -2.00340 -0.01553 0.00000 -0.00474 -0.00474 -2.00814 D4 -0.00017 -0.00057 0.00000 -0.00018 -0.00018 -0.00036 D5 -2.00375 -0.02268 0.00000 -0.00698 -0.00695 -2.01070 D6 2.00340 0.02197 0.00000 0.00676 0.00672 2.01012 D7 -0.00017 -0.00056 0.00000 -0.00017 -0.00017 -0.00035 D8 -2.00375 -0.01492 0.00000 -0.00458 -0.00458 -2.00833 D9 2.00340 0.01672 0.00000 0.00514 0.00515 2.00855 D10 0.00017 0.00057 0.00000 0.00018 0.00018 0.00036 D11 2.00375 0.02140 0.00000 0.00662 0.00658 2.01034 D12 -2.00340 -0.02309 0.00000 -0.00714 -0.00711 -2.01052 Item Value Threshold Converged? Maximum Force 1.074546 0.000015 NO RMS Force 0.333423 0.000010 NO Maximum Displacement 0.137512 0.000060 NO RMS Displacement 0.047909 0.000040 NO Predicted change in Energy=-4.978888D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.041356 -0.077133 -0.000252 2 13 0 0.554868 1.518546 0.000374 3 35 0 0.598998 -0.121949 -0.000439 4 17 0 -1.037594 1.515149 -0.000018 5 17 0 1.407306 2.401246 -1.872047 6 17 0 -1.924117 -0.929068 -1.872840 7 17 0 -1.923880 -0.929772 1.872014 8 35 0 1.465371 2.460324 1.999129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.257016 0.000000 3 Br 1.640967 1.641089 0.000000 4 Cl 1.592286 1.592465 2.314848 0.000000 5 Cl 3.954987 2.238698 3.243885 3.204246 0.000000 6 Cl 2.238671 3.955390 3.243985 3.204306 4.710559 7 Cl 2.238575 3.954932 3.244005 3.204316 6.017513 8 Br 4.088996 2.389766 3.378906 3.339877 3.872062 6 7 8 6 Cl 0.000000 7 Cl 3.744854 0.000000 8 Br 6.161879 4.795407 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.396715 -0.266153 -0.147170 2 13 0 -0.722846 0.509023 -0.121004 3 35 0 0.358126 0.138917 1.056999 4 17 0 0.317338 0.105395 -1.257247 5 17 0 -1.232214 2.688562 -0.164851 6 17 0 3.191291 1.070232 -0.219431 7 17 0 1.905413 -2.446163 -0.145846 8 35 0 -2.639593 -0.917881 -0.089238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6950645 0.3844633 0.2896086 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 168.2451544678 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000842 -0.000490 -0.009044 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) = -89.1180000185 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 13 -0.736779608 -0.617121163 -0.000095232 2 13 0.616685406 0.735938172 -0.001155160 3 35 0.833467811 -0.835794171 -0.001588831 4 17 -0.712159215 0.710243949 -0.001229362 5 17 -0.002417036 -0.000416408 0.008705455 6 17 0.000187563 0.002191974 0.009220381 7 17 0.000469301 0.002455171 -0.009513104 8 35 0.000545778 0.002502477 -0.004344147 ------------------------------------------------------------------- Cartesian Forces: Max 0.835794171 RMS 0.420848623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.771740206 RMS 0.249929396 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)= 0.05960078 RMS(Int)= 0.03924260 Iteration 2 RMS(Cart)= 0.03871414 RMS(Int)= 0.00257295 Iteration 3 RMS(Cart)= 0.00067549 RMS(Int)= 0.00254574 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00254574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10098 0.77017 0.36933 0.00000 0.37192 3.47290 R2 3.00898 0.67792 0.18557 0.00000 0.18274 3.19172 R3 4.23047 -0.00862 -0.00502 0.00000 -0.00502 4.22545 R4 4.23029 -0.00908 -0.00538 0.00000 -0.00538 4.22491 R5 3.10121 0.77174 0.37000 0.00000 0.37260 3.47381 R6 3.00932 0.67954 0.18609 0.00000 0.18326 3.19259 R7 4.23053 -0.00836 -0.00492 0.00000 -0.00492 4.22560 R8 4.51600 -0.00244 -0.00088 0.00000 -0.00088 4.51512 A1 1.59575 0.05197 0.04985 0.00000 0.04947 1.64522 A2 1.96458 -0.00702 -0.00663 0.00000 -0.00663 1.95795 A3 1.96468 -0.00671 -0.00643 0.00000 -0.00641 1.95827 A4 1.96233 -0.01153 -0.01114 0.00000 -0.01128 1.95105 A5 1.96242 -0.01121 -0.01095 0.00000 -0.01110 1.95132 A6 1.98143 -0.00608 -0.00544 0.00000 -0.00575 1.97569 A7 1.59556 0.05093 0.04945 0.00000 0.04909 1.64464 A8 1.96437 -0.00758 -0.00705 0.00000 -0.00702 1.95735 A9 1.96504 -0.00542 -0.00571 0.00000 -0.00572 1.95932 A10 1.96212 -0.01209 -0.01156 0.00000 -0.01168 1.95043 A11 1.96281 -0.00993 -0.01018 0.00000 -0.01036 1.95244 A12 1.98131 -0.00653 -0.00568 0.00000 -0.00599 1.97532 A13 1.51659 -0.07242 -0.10834 0.00000 -0.09823 1.41836 A14 1.57529 -0.03048 0.00905 0.00000 -0.00033 1.57496 D1 0.00035 0.00053 0.00034 0.00000 0.00035 0.00069 D2 2.00870 0.01067 0.00991 0.00000 0.00987 2.01857 D3 -2.00814 -0.01004 -0.00948 0.00000 -0.00944 -2.01758 D4 -0.00036 -0.00055 -0.00036 0.00000 -0.00039 -0.00074 D5 -2.01070 -0.01456 -0.01391 0.00000 -0.01369 -2.02439 D6 2.01012 0.01388 0.01345 0.00000 0.01321 2.02333 D7 -0.00035 -0.00053 -0.00034 0.00000 -0.00035 -0.00069 D8 -2.00833 -0.00942 -0.00916 0.00000 -0.00910 -2.01743 D9 2.00855 0.01128 0.01030 0.00000 0.01029 2.01884 D10 0.00036 0.00055 0.00036 0.00000 0.00039 0.00074 D11 2.01034 0.01332 0.01317 0.00000 0.01294 2.02327 D12 -2.01052 -0.01512 -0.01423 0.00000 -0.01402 -2.02454 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=-5.378228D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.088882 -0.126677 -0.000759 2 13 0 0.604621 1.565275 0.001145 3 35 0 0.743474 -0.267734 -0.001468 4 17 0 -1.084821 1.562304 0.000448 5 17 0 1.432446 2.476066 -1.865745 6 17 0 -1.999941 -0.953067 -1.868058 7 17 0 -1.999285 -0.956193 1.865130 8 35 0 1.491984 2.537368 1.995229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.393879 0.000000 3 Br 1.837777 1.838262 0.000000 4 Cl 1.688986 1.689444 2.586832 0.000000 5 Cl 4.075480 2.236093 3.388016 3.264088 0.000000 6 Cl 2.236013 4.076728 3.388239 3.264330 4.851829 7 Cl 2.235726 4.075851 3.388346 3.264370 6.121814 8 Br 4.212123 2.389299 3.523587 3.401444 3.861920 6 7 8 6 Cl 0.000000 7 Cl 3.733189 0.000000 8 Br 6.269104 4.940734 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.475691 -0.247846 -0.172813 2 13 0 -0.797286 0.502382 -0.135530 3 35 0 0.373473 0.160631 1.239875 4 17 0 0.310890 0.099662 -1.345482 5 17 0 -1.380173 2.659092 -0.230182 6 17 0 3.226130 1.137086 -0.305780 7 17 0 2.057042 -2.406562 -0.194002 8 35 0 -2.672198 -0.978538 -0.117273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6528853 0.3545469 0.2787505 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 162.0364872868 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.002463 -0.001163 -0.014247 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) = -89.7434333263 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 13 -0.382905397 -0.427469001 -0.000476369 2 13 0.427059295 0.381893071 -0.000310108 3 35 0.412856158 -0.414999968 -0.001582981 4 17 -0.459420013 0.458161404 -0.000805892 5 17 -0.002706940 -0.002765415 0.007828412 6 17 0.002649555 0.002599773 0.008499105 7 17 0.002823366 0.002759903 -0.008597806 8 35 -0.000356024 -0.000179768 -0.004554360 ------------------------------------------------------------------- Cartesian Forces: Max 0.459420013 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 0.448652019 RMS 0.144202287 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)= 0.06157322 RMS(Int)= 0.10453436 Iteration 2 RMS(Cart)= 0.05430123 RMS(Int)= 0.04829578 Iteration 3 RMS(Cart)= 0.04426051 RMS(Int)= 0.00602468 Iteration 4 RMS(Cart)= 0.00059777 RMS(Int)= 0.00601618 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00601618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47290 0.38898 0.62596 0.00000 0.63079 4.10369 R2 3.19172 0.44742 0.30756 0.00000 0.30186 3.49358 R3 4.22545 -0.00914 -0.00845 0.00000 -0.00845 4.21700 R4 4.22491 -0.00935 -0.00906 0.00000 -0.00906 4.21585 R5 3.47381 0.39041 0.62711 0.00000 0.63197 4.10578 R6 3.19259 0.44865 0.30844 0.00000 0.30276 3.49535 R7 4.22560 -0.00866 -0.00828 0.00000 -0.00828 4.21732 R8 4.51512 -0.00401 -0.00149 0.00000 -0.00149 4.51364 A1 1.64522 0.00486 0.08327 0.00000 0.08173 1.72695 A2 1.95795 -0.00006 -0.01116 0.00000 -0.01107 1.94688 A3 1.95827 0.00023 -0.01080 0.00000 -0.01067 1.94760 A4 1.95105 -0.00055 -0.01898 0.00000 -0.01929 1.93176 A5 1.95132 -0.00025 -0.01868 0.00000 -0.01900 1.93232 A6 1.97569 -0.00294 -0.00967 0.00000 -0.01059 1.96510 A7 1.64464 0.00406 0.08262 0.00000 0.08110 1.72575 A8 1.95735 -0.00059 -0.01182 0.00000 -0.01167 1.94568 A9 1.95932 0.00138 -0.00963 0.00000 -0.00960 1.94972 A10 1.95043 -0.00106 -0.01967 0.00000 -0.01991 1.93052 A11 1.95244 0.00085 -0.01744 0.00000 -0.01785 1.93459 A12 1.97532 -0.00336 -0.01008 0.00000 -0.01098 1.96434 A13 1.41836 0.02195 -0.16532 0.00000 -0.14029 1.27807 A14 1.57496 -0.03087 -0.00056 0.00000 -0.02254 1.55242 D1 0.00069 0.00047 0.00058 0.00000 0.00060 0.00130 D2 2.01857 0.00221 0.01661 0.00000 0.01643 2.03500 D3 -2.01758 -0.00168 -0.01589 0.00000 -0.01574 -2.03332 D4 -0.00074 -0.00049 -0.00065 0.00000 -0.00071 -0.00146 D5 -2.02439 -0.00261 -0.02304 0.00000 -0.02231 -2.04670 D6 2.02333 0.00203 0.02223 0.00000 0.02147 2.04480 D7 -0.00069 -0.00047 -0.00058 0.00000 -0.00060 -0.00129 D8 -2.01743 -0.00110 -0.01532 0.00000 -0.01510 -2.03253 D9 2.01884 0.00285 0.01732 0.00000 0.01723 2.03607 D10 0.00074 0.00049 0.00065 0.00000 0.00071 0.00146 D11 2.02327 0.00148 0.02177 0.00000 0.02101 2.04429 D12 -2.02454 -0.00325 -0.02360 0.00000 -0.02291 -2.04744 Item Value Threshold Converged? Maximum Force 0.448652 0.000015 NO RMS Force 0.144202 0.000010 NO Maximum Displacement 0.463559 0.000060 NO RMS Displacement 0.148486 0.000040 NO Predicted change in Energy=-2.205393D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.161571 -0.193851 -0.001601 2 13 0 0.672042 1.636772 0.002514 3 35 0 0.986420 -0.513038 -0.003576 4 17 0 -1.177526 1.654802 0.001141 5 17 0 1.468302 2.584349 -1.854527 6 17 0 -2.109814 -0.987431 -1.859242 7 17 0 -2.108625 -0.993882 1.853147 8 35 0 1.530368 2.649621 1.988064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.591011 0.000000 3 Br 2.171577 2.172684 0.000000 4 Cl 1.848724 1.849657 3.063041 0.000000 5 Cl 4.250642 2.231710 3.640335 3.362732 0.000000 6 Cl 2.231539 4.253387 3.640770 3.363269 5.055744 7 Cl 2.230931 4.251741 3.641145 3.363391 6.272559 8 Br 4.392110 2.388513 3.776894 3.502887 3.843646 6 7 8 6 Cl 0.000000 7 Cl 3.712395 0.000000 8 Br 6.425016 5.151270 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.586559 -0.229924 -0.223343 2 13 0 -0.901804 0.490166 -0.169898 3 35 0 0.404453 0.212114 1.543851 4 17 0 0.297365 0.069957 -1.514014 5 17 0 -1.572739 2.610965 -0.350420 6 17 0 3.281783 1.202686 -0.454885 7 17 0 2.253235 -2.358698 -0.253611 8 35 0 -2.727760 -1.049445 -0.148081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5828957 0.3121312 0.2638972 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 153.3451351974 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.008201 -0.002636 -0.016344 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) = -90.2150865143 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 13 -0.130295129 -0.246335069 -0.000654442 2 13 0.245933324 0.129689789 0.000286877 3 35 0.101994439 -0.103613882 -0.000915987 4 17 -0.223817535 0.222858411 -0.000559609 5 17 -0.003219441 -0.005480121 0.006102346 6 17 0.005557707 0.003253939 0.006916494 7 17 0.005577677 0.003306115 -0.006807621 8 35 -0.001731043 -0.003679182 -0.004368060 ------------------------------------------------------------------- Cartesian Forces: Max 0.246335069 RMS 0.107267559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.233344167 RMS 0.063701187 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)= 0.06118689 RMS(Int)= 0.10630734 Iteration 2 RMS(Cart)= 0.05029462 RMS(Int)= 0.05192396 Iteration 3 RMS(Cart)= 0.04343078 RMS(Int)= 0.00563516 Iteration 4 RMS(Cart)= 0.00116091 RMS(Int)= 0.00541950 Iteration 5 RMS(Cart)= 0.00000666 RMS(Int)= 0.00541950 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00541950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10369 0.10727 0.63151 0.00000 0.63499 4.73868 R2 3.49358 0.23238 0.30221 0.00000 0.29784 3.79142 R3 4.21700 -0.00928 -0.00846 0.00000 -0.00846 4.20853 R4 4.21585 -0.00921 -0.00907 0.00000 -0.00907 4.20678 R5 4.10578 0.10866 0.63269 0.00000 0.63619 4.74197 R6 3.49535 0.23334 0.30311 0.00000 0.29875 3.79409 R7 4.21732 -0.00855 -0.00829 0.00000 -0.00829 4.20903 R8 4.51364 -0.00581 -0.00149 0.00000 -0.00149 4.51215 A1 1.72695 -0.02917 0.08182 0.00000 0.07999 1.80693 A2 1.94688 0.00389 -0.01108 0.00000 -0.01100 1.93588 A3 1.94760 0.00416 -0.01069 0.00000 -0.01059 1.93701 A4 1.93176 0.00766 -0.01932 0.00000 -0.01970 1.91206 A5 1.93232 0.00790 -0.01903 0.00000 -0.01941 1.91291 A6 1.96510 0.00246 -0.01060 0.00000 -0.01169 1.95341 A7 1.72575 -0.02981 0.08120 0.00000 0.07938 1.80513 A8 1.94568 0.00351 -0.01168 0.00000 -0.01152 1.93417 A9 1.94972 0.00491 -0.00961 0.00000 -0.00963 1.94009 A10 1.93052 0.00727 -0.01993 0.00000 -0.02022 1.91030 A11 1.93459 0.00882 -0.01787 0.00000 -0.01837 1.91622 A12 1.96434 0.00219 -0.01099 0.00000 -0.01207 1.95227 A13 1.27807 0.05953 -0.14045 0.00000 -0.11722 1.16085 A14 1.55242 -0.00055 -0.02257 0.00000 -0.04215 1.51027 D1 0.00130 0.00036 0.00061 0.00000 0.00065 0.00195 D2 2.03500 -0.00464 0.01645 0.00000 0.01628 2.05129 D3 -2.03332 0.00501 -0.01576 0.00000 -0.01560 -2.04892 D4 -0.00146 -0.00037 -0.00071 0.00000 -0.00078 -0.00223 D5 -2.04670 0.00713 -0.02234 0.00000 -0.02146 -2.06817 D6 2.04480 -0.00750 0.02150 0.00000 0.02060 2.06540 D7 -0.00129 -0.00036 -0.00060 0.00000 -0.00065 -0.00194 D8 -2.03253 0.00548 -0.01512 0.00000 -0.01490 -2.04744 D9 2.03607 -0.00411 0.01725 0.00000 0.01717 2.05325 D10 0.00146 0.00037 0.00071 0.00000 0.00077 0.00223 D11 2.04429 -0.00796 0.02104 0.00000 0.02012 2.06441 D12 -2.04744 0.00672 -0.02293 0.00000 -0.02211 -2.06956 Item Value Threshold Converged? Maximum Force 0.233344 0.000015 NO RMS Force 0.063701 0.000010 NO Maximum Displacement 0.463867 0.000060 NO RMS Displacement 0.142286 0.000040 NO Predicted change in Energy=-1.279072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.224919 -0.244217 -0.002383 2 13 0 0.722533 1.699095 0.003950 3 35 0 1.229375 -0.758506 -0.006038 4 17 0 -1.284250 1.761235 0.001736 5 17 0 1.496877 2.674609 -1.842595 6 17 0 -2.201575 -1.014992 -1.849502 7 17 0 -2.200023 -1.023993 1.840651 8 35 0 1.561577 2.744112 1.980103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.751195 0.000000 3 Br 2.507602 2.509341 0.000000 4 Cl 2.006334 2.007747 3.559139 0.000000 5 Cl 4.394781 2.227322 3.902663 3.459838 0.000000 6 Cl 2.227060 4.399086 3.903275 3.460636 5.224150 7 Cl 2.226130 4.396591 3.904038 3.460888 6.396329 8 Br 4.541466 2.387726 4.040228 3.602598 3.823877 6 7 8 6 Cl 0.000000 7 Cl 3.690164 0.000000 8 Br 6.554238 5.326133 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.673794 -0.230148 -0.277286 2 13 0 -0.985834 0.471485 -0.221052 3 35 0 0.443184 0.323347 1.836314 4 17 0 0.277882 -0.017436 -1.702614 5 17 0 -1.718761 2.552289 -0.527706 6 17 0 3.330193 1.214989 -0.634660 7 17 0 2.398507 -2.334832 -0.249903 8 35 0 -2.781368 -1.100277 -0.138274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5164488 0.2776027 0.2522488 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 146.2780903800 Hartrees. Warning! Cl atom 4 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.021944 -0.003810 -0.010447 Ang= 2.82 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) = -90.3685416662 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 13 -0.047280661 -0.144834820 -0.000631334 2 13 0.144661877 0.047226900 0.000693424 3 35 -0.000583203 -0.000645631 -0.000354493 4 17 -0.105444174 0.104432014 -0.000494471 5 17 -0.003682720 -0.007386283 0.004594193 6 17 0.007593392 0.003765764 0.005419569 7 17 0.007530996 0.003762826 -0.005199207 8 35 -0.002795507 -0.006320772 -0.004027681 ------------------------------------------------------------------- Cartesian Forces: Max 0.144834820 RMS 0.053521368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120515266 RMS 0.032744783 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)= 0.06203694 RMS(Int)= 0.10748284 Iteration 2 RMS(Cart)= 0.04724527 RMS(Int)= 0.05446493 Iteration 3 RMS(Cart)= 0.04087377 RMS(Int)= 0.00609526 Iteration 4 RMS(Cart)= 0.00379035 RMS(Int)= 0.00373754 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 4.73868 0.01266 0.63549 0.00000 0.63744 5.37612 R2 3.79142 0.11957 0.29807 0.00000 0.29551 4.08693 R3 4.20853 -0.00913 -0.00847 0.00000 -0.00847 4.20006 R4 4.20678 -0.00892 -0.00908 0.00000 -0.00908 4.19770 R5 4.74197 0.01404 0.63669 0.00000 0.63864 5.38061 R6 3.79409 0.12052 0.29898 0.00000 0.29642 4.09051 R7 4.20903 -0.00832 -0.00830 0.00000 -0.00830 4.20073 R8 4.51215 -0.00708 -0.00149 0.00000 -0.00149 4.51066 A1 1.80693 -0.03601 0.08005 0.00000 0.07854 1.88547 A2 1.93588 0.00316 -0.01101 0.00000 -0.01103 1.92485 A3 1.93701 0.00339 -0.01060 0.00000 -0.01061 1.92640 A4 1.91206 0.00967 -0.01971 0.00000 -0.02014 1.89192 A5 1.91291 0.00984 -0.01943 0.00000 -0.01985 1.89305 A6 1.95341 0.00720 -0.01170 0.00000 -0.01274 1.94067 A7 1.80513 -0.03662 0.07944 0.00000 0.07793 1.88306 A8 1.93417 0.00296 -0.01153 0.00000 -0.01146 1.92271 A9 1.94009 0.00378 -0.00964 0.00000 -0.00975 1.93034 A10 1.91030 0.00936 -0.02024 0.00000 -0.02057 1.88973 A11 1.91622 0.01068 -0.01838 0.00000 -0.01891 1.89731 A12 1.95227 0.00707 -0.01208 0.00000 -0.01310 1.93917 A13 1.16085 0.05211 -0.11731 0.00000 -0.10097 1.05988 A14 1.51027 0.02051 -0.04218 0.00000 -0.05550 1.45477 D1 0.00195 0.00025 0.00065 0.00000 0.00070 0.00265 D2 2.05129 -0.00696 0.01630 0.00000 0.01621 2.06749 D3 -2.04892 0.00722 -0.01561 0.00000 -0.01553 -2.06445 D4 -0.00223 -0.00027 -0.00078 0.00000 -0.00083 -0.00306 D5 -2.06817 0.01078 -0.02148 0.00000 -0.02068 -2.08884 D6 2.06540 -0.01103 0.02061 0.00000 0.01981 2.08521 D7 -0.00194 -0.00025 -0.00065 0.00000 -0.00070 -0.00265 D8 -2.04744 0.00760 -0.01491 0.00000 -0.01477 -2.06221 D9 2.05325 -0.00655 0.01719 0.00000 0.01716 2.07041 D10 0.00223 0.00027 0.00078 0.00000 0.00083 0.00306 D11 2.06441 -0.01135 0.02014 0.00000 0.01930 2.08370 D12 -2.06956 0.01068 -0.02213 0.00000 -0.02139 -2.09095 Item Value Threshold Converged? Maximum Force 0.120515 0.000015 NO RMS Force 0.032745 0.000010 NO Maximum Displacement 0.464668 0.000060 NO RMS Displacement 0.138180 0.000040 NO Predicted change in Energy=-2.128671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.278569 -0.280171 -0.003085 2 13 0 0.758508 1.751858 0.005430 3 35 0 1.472617 -1.004398 -0.008750 4 17 0 -1.402358 1.878988 0.002243 5 17 0 1.518128 2.749649 -1.830002 6 17 0 -2.278046 -1.035617 -1.838895 7 17 0 -2.276261 -1.046558 1.827638 8 35 0 1.585576 2.823593 1.971343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.877307 0.000000 3 Br 2.844919 2.847297 0.000000 4 Cl 2.162711 2.164605 4.071795 0.000000 5 Cl 4.509872 2.222930 4.172757 3.555898 0.000000 6 Cl 2.222577 4.515773 4.173473 3.556900 5.360900 7 Cl 2.221325 4.512361 4.174708 3.557329 6.495145 8 Br 4.662086 2.386938 4.311269 3.700998 3.802662 6 7 8 6 Cl 0.000000 7 Cl 3.666550 0.000000 8 Br 6.658753 5.469233 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.739138 -0.297751 -0.292340 2 13 0 -1.052963 0.395205 -0.346006 3 35 0 0.493055 0.823320 2.006364 4 17 0 0.248556 -0.456730 -1.851254 5 17 0 -1.832720 2.330370 -1.113167 6 17 0 3.367726 1.032540 -1.011976 7 17 0 2.505332 -2.333395 0.158641 8 35 0 -2.831097 -1.137727 0.085074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4555097 0.2501600 0.2421406 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 140.4179415716 Hartrees. Warning! Cl atom 4 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993946 0.109540 -0.005938 -0.006069 Ang= 12.62 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) = -90.3997622367 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 13 -0.023089155 -0.082875667 -0.000569560 2 13 0.083110358 0.023353917 0.001063783 3 35 -0.029808644 0.028901952 -0.000036294 4 17 -0.040727418 0.039638118 -0.000434299 5 17 -0.003877229 -0.008684599 0.003155697 6 17 0.008981085 0.003963678 0.003926127 7 17 0.008864767 0.003918186 -0.003620391 8 35 -0.003453765 -0.008215586 -0.003485063 ------------------------------------------------------------------- Cartesian Forces: Max 0.083110358 RMS 0.029026182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056471586 RMS 0.019864157 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=-2.85632635D-02 EMin= 6.95997762D-02 Quartic linear search produced a step of 0.00223. Iteration 1 RMS(Cart)= 0.08476808 RMS(Int)= 0.00371073 Iteration 2 RMS(Cart)= 0.00304718 RMS(Int)= 0.00122553 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00122552 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.37612 -0.01591 0.00142 -0.01091 -0.00959 5.36653 R2 4.08693 0.05547 0.00066 0.02156 0.02235 4.10928 R3 4.20006 -0.00863 -0.00002 -0.04326 -0.04328 4.15678 R4 4.19770 -0.00832 -0.00002 -0.04169 -0.04171 4.15599 R5 5.38061 -0.01467 0.00143 -0.00983 -0.00850 5.37211 R6 4.09051 0.05647 0.00066 0.02198 0.02279 4.11330 R7 4.20073 -0.00783 -0.00002 -0.03925 -0.03927 4.16146 R8 4.51066 -0.00776 0.00000 -0.06628 -0.06628 4.44437 A1 1.88547 -0.03453 0.00018 -0.12769 -0.12825 1.75723 A2 1.92485 0.00118 -0.00002 -0.00292 -0.00374 1.92112 A3 1.92640 0.00136 -0.00002 -0.00235 -0.00319 1.92321 A4 1.89192 0.00993 -0.00004 0.03390 0.03128 1.92320 A5 1.89305 0.01003 -0.00004 0.03416 0.03149 1.92454 A6 1.94067 0.01096 -0.00003 0.06053 0.05877 1.99944 A7 1.88306 -0.03509 0.00017 -0.12782 -0.12836 1.75471 A8 1.92271 0.00115 -0.00003 -0.00384 -0.00481 1.91790 A9 1.93034 0.00153 -0.00002 -0.00195 -0.00261 1.92772 A10 1.88973 0.00964 -0.00005 0.03194 0.02919 1.91892 A11 1.89731 0.01077 -0.00004 0.03685 0.03425 1.93156 A12 1.93917 0.01092 -0.00003 0.06043 0.05865 1.99782 A13 1.05988 0.03931 -0.00023 0.10653 0.10633 1.16621 A14 1.45477 0.03030 -0.00012 0.14897 0.15026 1.60503 D1 0.00265 0.00016 0.00000 0.00071 0.00062 0.00327 D2 2.06749 -0.00772 0.00004 -0.03598 -0.03463 2.03287 D3 -2.06445 0.00791 -0.00003 0.03716 0.03578 -2.02867 D4 -0.00306 -0.00019 0.00000 -0.00093 -0.00087 -0.00393 D5 -2.08884 0.01238 -0.00005 0.05582 0.05686 -2.03198 D6 2.08521 -0.01256 0.00004 -0.05717 -0.05819 2.02702 D7 -0.00265 -0.00015 0.00000 -0.00071 -0.00062 -0.00327 D8 -2.06221 0.00821 -0.00003 0.03809 0.03669 -2.02552 D9 2.07041 -0.00749 0.00004 -0.03461 -0.03325 2.03716 D10 0.00306 0.00018 0.00000 0.00093 0.00087 0.00393 D11 2.08370 -0.01272 0.00004 -0.05736 -0.05829 2.02542 D12 -2.09095 0.01249 -0.00005 0.05611 0.05730 -2.03365 Item Value Threshold Converged? Maximum Force 0.056472 0.000015 NO RMS Force 0.019864 0.000010 NO Maximum Displacement 0.200241 0.000060 NO RMS Displacement 0.084449 0.000040 NO Predicted change in Energy=-1.580589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.382249 -0.352757 -0.002925 2 13 0 0.832178 1.857821 0.008916 3 35 0 1.398740 -0.927907 -0.006500 4 17 0 -1.344170 1.821442 0.002044 5 17 0 1.573903 2.783400 -1.846514 6 17 0 -2.308346 -1.091640 -1.856289 7 17 0 -2.310134 -1.102704 1.844596 8 35 0 1.639674 2.849688 1.982593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.128974 0.000000 3 Br 2.839843 2.842799 0.000000 4 Cl 2.174538 2.176663 3.883625 0.000000 5 Cl 4.687551 2.202152 4.146098 3.585760 0.000000 6 Cl 2.199673 4.694805 4.146204 3.587350 5.485242 7 Cl 2.199255 4.691327 4.148837 3.588693 6.619051 8 Br 4.830109 2.351861 4.276068 3.726015 3.830246 6 7 8 6 Cl 0.000000 7 Cl 3.700902 0.000000 8 Br 6.771849 5.589403 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.872194 -0.259095 -0.333157 2 13 0 -1.175742 0.447938 -0.307327 3 35 0 0.469169 0.518778 2.010162 4 17 0 0.275784 -0.170091 -1.806984 5 17 0 -1.913085 2.471933 -0.764757 6 17 0 3.427643 1.221893 -0.808362 7 17 0 2.606238 -2.322133 -0.128767 8 35 0 -2.863332 -1.172554 -0.067960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4705365 0.2456952 0.2331633 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 139.8745088063 Hartrees. Warning! Cl atom 4 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997495 -0.070376 0.002306 -0.006702 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) = -90.4233953168 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 13 -0.008679853 -0.066775472 -0.000557966 2 13 0.066629231 0.008816935 -0.000790396 3 35 -0.028069733 0.027056851 0.000031550 4 17 -0.036025907 0.034816562 -0.000350437 5 17 -0.002670546 -0.005194195 0.000815487 6 17 0.005185082 0.002590668 0.001306289 7 17 0.005183894 0.002619220 -0.001108225 8 35 -0.001552167 -0.003930569 0.000653697 ------------------------------------------------------------------- Cartesian Forces: Max 0.066775472 RMS 0.023457341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048969032 RMS 0.015484536 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 9.8002D-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=-3.85123656D-03 EMin= 6.38045171D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13545696 RMS(Int)= 0.02902367 Iteration 2 RMS(Cart)= 0.05356038 RMS(Int)= 0.00800032 Iteration 3 RMS(Cart)= 0.00148369 RMS(Int)= 0.00791691 Iteration 4 RMS(Cart)= 0.00000821 RMS(Int)= 0.00791691 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00791691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.36653 -0.01693 -0.01918 -0.05561 -0.07563 5.29090 R2 4.10928 0.04793 0.04470 -0.00168 0.04400 4.15328 R3 4.15678 -0.00415 -0.08657 0.02118 -0.06539 4.09139 R4 4.15599 -0.00401 -0.08341 0.02032 -0.06310 4.09289 R5 5.37211 -0.01566 -0.01700 -0.05442 -0.07217 5.29995 R6 4.11330 0.04897 0.04557 -0.00124 0.04538 4.15867 R7 4.16146 -0.00377 -0.07853 0.01923 -0.05930 4.10216 R8 4.44437 -0.00164 -0.13257 0.10391 -0.02866 4.41572 A1 1.75723 -0.02276 -0.25649 -0.01666 -0.27768 1.47954 A2 1.92112 0.00082 -0.00747 0.00423 -0.00833 1.91278 A3 1.92321 0.00085 -0.00639 0.00263 -0.00964 1.91356 A4 1.92320 0.00479 0.06255 -0.00899 0.03619 1.95938 A5 1.92454 0.00476 0.06298 -0.01084 0.03400 1.95854 A6 1.99944 0.00782 0.11754 0.02429 0.13053 2.12997 A7 1.75471 -0.02329 -0.25671 -0.01707 -0.27809 1.47661 A8 1.91790 0.00060 -0.00963 0.00079 -0.01555 1.90235 A9 1.92772 0.00108 -0.00523 0.00370 -0.00576 1.92196 A10 1.91892 0.00443 0.05838 -0.01198 0.02760 1.94652 A11 1.93156 0.00542 0.06851 -0.00805 0.04281 1.97437 A12 1.99782 0.00795 0.11731 0.02680 0.13263 2.13045 A13 1.16621 0.02986 0.21267 0.02110 0.23425 1.40046 A14 1.60503 0.01618 0.30053 0.01263 0.32152 1.92655 D1 0.00327 0.00008 0.00124 -0.00016 0.00043 0.00370 D2 2.03287 -0.00556 -0.06926 -0.01705 -0.07799 1.95488 D3 -2.02867 0.00582 0.07155 0.01952 0.08205 -1.94662 D4 -0.00393 -0.00009 -0.00174 0.00020 -0.00103 -0.00496 D5 -2.03198 0.00854 0.11373 0.00729 0.12370 -1.90828 D6 2.02702 -0.00876 -0.11638 -0.00950 -0.12786 1.89916 D7 -0.00327 -0.00008 -0.00124 0.00016 -0.00043 -0.00370 D8 -2.02552 0.00614 0.07337 0.02180 0.08567 -1.93986 D9 2.03716 -0.00541 -0.06649 -0.01628 -0.07433 1.96283 D10 0.00393 0.00009 0.00174 -0.00020 0.00103 0.00495 D11 2.02542 -0.00901 -0.11657 -0.01231 -0.13003 1.89538 D12 -2.03365 0.00872 0.11460 0.00760 0.12582 -1.90784 Item Value Threshold Converged? Maximum Force 0.048969 0.000015 NO RMS Force 0.015485 0.000010 NO Maximum Displacement 0.369646 0.000060 NO RMS Displacement 0.176287 0.000040 NO Predicted change in Energy=-2.056848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.575876 -0.499945 -0.007250 2 13 0 0.978057 2.053429 0.011301 3 35 0 1.213530 -0.741224 -0.006081 4 17 0 -1.187728 1.663323 -0.001347 5 17 0 1.658394 2.831757 -1.897520 6 17 0 -2.363289 -1.186894 -1.903461 7 17 0 -2.367447 -1.195076 1.885150 8 35 0 1.743954 2.911972 2.045129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.611459 0.000000 3 Br 2.799822 2.804610 0.000000 4 Cl 2.197822 2.200675 3.398223 0.000000 5 Cl 5.013368 2.170771 4.067142 3.614018 0.000000 6 Cl 2.165072 5.032952 4.073366 3.622667 5.685379 7 Cl 2.165865 5.025584 4.075063 3.622300 6.836035 8 Br 5.184081 2.336696 4.223110 3.787076 3.944392 6 7 8 6 Cl 0.000000 7 Cl 3.788623 0.000000 8 Br 7.018654 5.813523 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.128670 -0.251841 -0.347402 2 13 0 -1.399043 0.518758 -0.283752 3 35 0 0.444546 0.304746 1.818917 4 17 0 0.323637 0.040164 -1.566831 5 17 0 -1.994980 2.595677 -0.492358 6 17 0 3.553547 1.359790 -0.592162 7 17 0 2.742744 -2.327653 -0.277483 8 35 0 -2.961954 -1.214047 -0.161912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5058052 0.2397854 0.2148610 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 139.4124904776 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998808 -0.048424 0.004144 -0.004424 Ang= -5.59 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) = -90.4457808167 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 13 0.011731986 -0.039701243 -0.000226963 2 13 0.041520196 -0.009050065 0.002475878 3 35 -0.014387767 0.013464423 0.000219905 4 17 -0.035819719 0.034991742 0.000113691 5 17 0.000153963 0.001007969 -0.002712123 6 17 -0.001283212 -0.000372633 -0.003049066 7 17 -0.001163050 -0.000288149 0.002975703 8 35 -0.000752396 -0.000052043 0.000202975 ------------------------------------------------------------------- Cartesian Forces: Max 0.041520196 RMS 0.016396204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038060941 RMS 0.010111161 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 0.18166 0.20790 0.21011 0.23458 Eigenvalues --- 1.26383 1.87255 2.76155 RFO step: Lambda=-2.51535764D-03 EMin= 7.04243348D-02 Quartic linear search produced a step of 0.02783. Iteration 1 RMS(Cart)= 0.01419055 RMS(Int)= 0.00016743 Iteration 2 RMS(Cart)= 0.00004649 RMS(Int)= 0.00016022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.29090 -0.01186 -0.00211 0.04358 0.04145 5.33235 R2 4.15328 0.03744 0.00122 0.04225 0.04350 4.19678 R3 4.09139 0.00326 -0.00182 0.01420 0.01238 4.10378 R4 4.09289 0.00312 -0.00176 0.01356 0.01180 4.10469 R5 5.29995 -0.01090 -0.00201 0.04465 0.04262 5.34257 R6 4.15867 0.03806 0.00126 0.04266 0.04395 4.20262 R7 4.10216 0.00279 -0.00165 0.01191 0.01026 4.11243 R8 4.41572 -0.00009 -0.00080 -0.00741 -0.00821 4.40751 A1 1.47954 0.00199 -0.00773 0.00385 -0.00399 1.47556 A2 1.91278 0.00028 -0.00023 -0.00066 -0.00103 1.91175 A3 1.91356 -0.00001 -0.00027 -0.00198 -0.00241 1.91115 A4 1.95938 -0.00130 0.00101 -0.00648 -0.00581 1.95358 A5 1.95854 -0.00149 0.00095 -0.00768 -0.00709 1.95145 A6 2.12997 0.00096 0.00363 0.01071 0.01414 2.14411 A7 1.47661 0.00169 -0.00774 0.00356 -0.00428 1.47234 A8 1.90235 0.00024 -0.00043 -0.00137 -0.00198 1.90037 A9 1.92196 0.00001 -0.00016 -0.00192 -0.00221 1.91975 A10 1.94652 -0.00131 0.00077 -0.00719 -0.00679 1.93973 A11 1.97437 -0.00153 0.00119 -0.00766 -0.00682 1.96755 A12 2.13045 0.00118 0.00369 0.01184 0.01533 2.14578 A13 1.40046 0.01058 0.00652 -0.00073 0.00578 1.40624 A14 1.92655 -0.01426 0.00895 -0.00667 0.00248 1.92904 D1 0.00370 -0.00006 0.00001 -0.00051 -0.00050 0.00320 D2 1.95488 -0.00073 -0.00217 -0.00609 -0.00809 1.94679 D3 -1.94662 0.00083 0.00228 0.00641 0.00850 -1.93812 D4 -0.00496 0.00016 -0.00003 0.00070 0.00068 -0.00428 D5 -1.90828 -0.00089 0.00344 0.00016 0.00361 -1.90467 D6 1.89916 0.00087 -0.00356 -0.00025 -0.00379 1.89537 D7 -0.00370 0.00006 -0.00001 0.00051 0.00050 -0.00319 D8 -1.93986 0.00088 0.00238 0.00697 0.00915 -1.93071 D9 1.96283 -0.00097 -0.00207 -0.00649 -0.00838 1.95445 D10 0.00495 -0.00016 0.00003 -0.00070 -0.00068 0.00427 D11 1.89538 0.00071 -0.00362 -0.00103 -0.00461 1.89077 D12 -1.90784 -0.00080 0.00350 0.00030 0.00382 -1.90402 Item Value Threshold Converged? Maximum Force 0.038061 0.000015 NO RMS Force 0.010111 0.000010 NO Maximum Displacement 0.031813 0.000060 NO RMS Displacement 0.014177 0.000040 NO Predicted change in Energy=-1.284094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.588074 -0.515127 -0.007302 2 13 0 0.994892 2.067390 0.012816 3 35 0 1.223853 -0.750433 -0.004657 4 17 0 -1.193269 1.670329 0.000023 5 17 0 1.663491 2.840265 -1.908511 6 17 0 -2.371578 -1.191426 -1.916410 7 17 0 -2.374757 -1.199457 1.898187 8 35 0 1.745036 2.915804 2.051775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.652603 0.000000 3 Br 2.821757 2.827164 0.000000 4 Cl 2.220842 2.223931 3.420905 0.000000 5 Cl 5.044395 2.176203 4.087915 3.629371 0.000000 6 Cl 2.171625 5.067042 4.095901 3.640161 5.704067 7 Cl 2.172111 5.057810 4.095416 3.637940 6.864237 8 Br 5.207755 2.332354 4.235781 3.794012 3.961845 6 7 8 6 Cl 0.000000 7 Cl 3.814607 0.000000 8 Br 7.040053 5.825089 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.148305 -0.253772 -0.347234 2 13 0 -1.420362 0.522047 -0.282180 3 35 0 0.444510 0.304949 1.831579 4 17 0 0.322358 0.039707 -1.576840 5 17 0 -2.003205 2.607843 -0.495743 6 17 0 3.564724 1.373244 -0.597292 7 17 0 2.749879 -2.339864 -0.280926 8 35 0 -2.965570 -1.221045 -0.164550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4997343 0.2379750 0.2132460 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 138.7412318689 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 0.000036 -0.000399 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) = -90.4479477928 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 13 0.012885533 -0.034375130 -0.000282020 2 13 0.035302441 -0.011157635 0.000314997 3 35 -0.015565132 0.014555733 0.000178906 4 17 -0.030894577 0.029960293 0.000090820 5 17 -0.000188327 0.000487468 -0.001105702 6 17 -0.000661242 0.000066467 -0.001120722 7 17 -0.000600997 0.000103870 0.001143590 8 35 -0.000277699 0.000358934 0.000780131 ------------------------------------------------------------------- Cartesian Forces: Max 0.035302441 RMS 0.014477835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032249572 RMS 0.008829310 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=-2.86389087D-03 EMin= 7.17712246D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02604615 RMS(Int)= 0.00033380 Iteration 2 RMS(Cart)= 0.00039349 RMS(Int)= 0.00010557 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.33235 -0.01333 0.08290 -0.05853 0.02433 5.35668 R2 4.19678 0.03154 0.08700 0.01319 0.10023 4.29701 R3 4.10378 0.00120 0.02477 -0.00535 0.01942 4.12319 R4 4.10469 0.00119 0.02361 -0.00451 0.01910 4.12379 R5 5.34257 -0.01228 0.08524 -0.05653 0.02869 5.37125 R6 4.20262 0.03225 0.08790 0.01384 0.10178 4.30440 R7 4.11243 0.00109 0.02053 -0.00382 0.01671 4.12914 R8 4.40751 0.00072 -0.01641 0.01731 0.00090 4.40841 A1 1.47556 0.00235 -0.00797 0.00285 -0.00518 1.47038 A2 1.91175 0.00024 -0.00206 0.00321 0.00097 1.91272 A3 1.91115 0.00003 -0.00483 0.00164 -0.00340 1.90775 A4 1.95358 -0.00107 -0.01161 -0.00582 -0.01748 1.93610 A5 1.95145 -0.00121 -0.01419 -0.00710 -0.02139 1.93005 A6 2.14411 0.00039 0.02829 0.00514 0.03327 2.17738 A7 1.47234 0.00201 -0.00856 0.00229 -0.00629 1.46604 A8 1.90037 0.00017 -0.00397 0.00132 -0.00289 1.89748 A9 1.91975 0.00003 -0.00442 0.00135 -0.00329 1.91646 A10 1.93973 -0.00111 -0.01358 -0.00725 -0.02091 1.91882 A11 1.96755 -0.00123 -0.01364 -0.00721 -0.02095 1.94660 A12 2.14578 0.00067 0.03065 0.00809 0.03860 2.18438 A13 1.40624 0.00905 0.01157 0.01304 0.02449 1.43073 A14 1.92904 -0.01342 0.00497 -0.01818 -0.01301 1.91603 D1 0.00320 -0.00004 -0.00101 -0.00061 -0.00163 0.00156 D2 1.94679 -0.00036 -0.01617 -0.00570 -0.02194 1.92486 D3 -1.93812 0.00043 0.01700 0.00589 0.02291 -1.91521 D4 -0.00428 0.00011 0.00136 0.00090 0.00223 -0.00205 D5 -1.90467 -0.00103 0.00722 -0.00346 0.00369 -1.90098 D6 1.89537 0.00102 -0.00757 0.00353 -0.00395 1.89142 D7 -0.00319 0.00004 0.00101 0.00061 0.00163 -0.00156 D8 -1.93071 0.00055 0.01830 0.00750 0.02581 -1.90489 D9 1.95445 -0.00056 -0.01676 -0.00620 -0.02296 1.93149 D10 0.00427 -0.00011 -0.00136 -0.00090 -0.00223 0.00205 D11 1.89077 0.00080 -0.00923 0.00121 -0.00787 1.88290 D12 -1.90402 -0.00092 0.00763 -0.00300 0.00451 -1.89951 Item Value Threshold Converged? Maximum Force 0.032250 0.000015 NO RMS Force 0.008829 0.000010 NO Maximum Displacement 0.068502 0.000060 NO RMS Displacement 0.025904 0.000040 NO Predicted change in Energy=-3.418681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.601521 -0.548246 -0.008747 2 13 0 1.031142 2.084820 0.014044 3 35 0 1.225856 -0.750802 -0.002104 4 17 0 -1.212502 1.692084 0.001978 5 17 0 1.665547 2.842335 -1.934835 6 17 0 -2.376816 -1.195477 -1.942834 7 17 0 -2.376200 -1.201690 1.923858 8 35 0 1.744089 2.914320 2.074562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.723502 0.000000 3 Br 2.834631 2.842345 0.000000 4 Cl 2.273880 2.277789 3.451564 0.000000 5 Cl 5.087198 2.185046 4.103584 3.654789 0.000000 6 Cl 2.181899 5.118974 4.116238 3.670957 5.713553 7 Cl 2.182218 5.104754 4.109432 3.663570 6.897780 8 Br 5.246203 2.332831 4.244317 3.811941 4.010812 6 7 8 6 Cl 0.000000 7 Cl 3.866697 0.000000 8 Br 7.071900 5.825894 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.181022 -0.261372 -0.333664 2 13 0 -1.454856 0.538848 -0.266492 3 35 0 0.443207 0.296183 1.835268 4 17 0 0.320729 0.044714 -1.604943 5 17 0 -1.991000 2.645552 -0.487341 6 17 0 3.582165 1.391130 -0.591963 7 17 0 2.739761 -2.370326 -0.286759 8 35 0 -2.972301 -1.230336 -0.169293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4904792 0.2364504 0.2109428 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 137.7338198051 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002123 0.000253 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) = -90.4527944976 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 13 0.014580648 -0.022503955 -0.000196941 2 13 0.022570635 -0.013837701 -0.001766933 3 35 -0.016079087 0.014965346 0.000075409 4 17 -0.021354466 0.020368391 0.000070794 5 17 -0.000309475 -0.000178989 0.001630516 6 17 0.000202426 0.000365482 0.001929269 7 17 0.000158617 0.000322027 -0.001836870 8 35 0.000230703 0.000499399 0.000094755 ------------------------------------------------------------------- Cartesian Forces: Max 0.022570635 RMS 0.010776114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020799609 RMS 0.006519549 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 5.2195D-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 0.09012 0.09238 0.10645 0.13592 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=-2.82023131D-03 EMin= 7.80657887D-02 Quartic linear search produced a step of 1.41968. Iteration 1 RMS(Cart)= 0.03835426 RMS(Int)= 0.00094902 Iteration 2 RMS(Cart)= 0.00161425 RMS(Int)= 0.00034314 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00034314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.35668 -0.01476 0.03454 -0.06904 -0.03468 5.32199 R2 4.29701 0.02006 0.14229 0.00828 0.15075 4.44776 R3 4.12319 -0.00189 0.02756 -0.00877 0.01880 4.14199 R4 4.12379 -0.00178 0.02712 -0.00819 0.01892 4.14272 R5 5.37125 -0.01361 0.04073 -0.06676 -0.02618 5.34508 R6 4.30440 0.02080 0.14449 0.00895 0.15365 4.45805 R7 4.12914 -0.00161 0.02373 -0.00795 0.01577 4.14491 R8 4.40841 0.00033 0.00128 -0.01194 -0.01066 4.39775 A1 1.47038 0.00322 -0.00736 0.01463 0.00725 1.47763 A2 1.91272 0.00002 0.00137 0.00200 0.00299 1.91571 A3 1.90775 0.00000 -0.00482 0.00066 -0.00454 1.90321 A4 1.93610 -0.00034 -0.02482 -0.00475 -0.02975 1.90634 A5 1.93005 -0.00030 -0.03037 -0.00562 -0.03636 1.89369 A6 2.17738 -0.00106 0.04723 -0.00108 0.04538 2.22276 A7 1.46604 0.00285 -0.00894 0.01397 0.00508 1.47112 A8 1.89748 0.00001 -0.00410 0.00061 -0.00403 1.89345 A9 1.91646 -0.00002 -0.00467 0.00033 -0.00477 1.91168 A10 1.91882 -0.00029 -0.02969 -0.00531 -0.03523 1.88358 A11 1.94660 -0.00036 -0.02974 -0.00650 -0.03661 1.90999 A12 2.18438 -0.00084 0.05480 0.00159 0.05569 2.24007 A13 1.43073 0.00567 0.03477 0.00497 0.03891 1.46964 A14 1.91603 -0.01175 -0.01846 -0.03357 -0.05124 1.86479 D1 0.00156 -0.00001 -0.00232 -0.00094 -0.00337 -0.00181 D2 1.92486 0.00073 -0.03115 -0.00093 -0.03241 1.89245 D3 -1.91521 -0.00077 0.03252 0.00009 0.03278 -1.88243 D4 -0.00205 0.00004 0.00316 0.00128 0.00431 0.00225 D5 -1.90098 -0.00116 0.00524 -0.00616 -0.00076 -1.90173 D6 1.89142 0.00120 -0.00561 0.00718 0.00140 1.89282 D7 -0.00156 0.00001 0.00232 0.00094 0.00337 0.00180 D8 -1.90489 -0.00061 0.03664 0.00204 0.03892 -1.86597 D9 1.93149 0.00061 -0.03260 -0.00115 -0.03387 1.89762 D10 0.00205 -0.00004 -0.00316 -0.00128 -0.00429 -0.00224 D11 1.88290 0.00096 -0.01118 0.00418 -0.00696 1.87594 D12 -1.89951 -0.00110 0.00641 -0.00680 -0.00033 -1.89983 Item Value Threshold Converged? Maximum Force 0.020800 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=-3.318982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.599153 -0.587491 -0.011091 2 13 0 1.075887 2.089526 0.015879 3 35 0 1.213193 -0.735602 0.002707 4 17 0 -1.257326 1.741143 0.006352 5 17 0 1.656836 2.823323 -1.967807 6 17 0 -2.363386 -1.190094 -1.975017 7 17 0 -2.357131 -1.194051 1.954470 8 35 0 1.730676 2.890590 2.100428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.784572 0.000000 3 Br 2.816277 2.828493 0.000000 4 Cl 2.353654 2.359098 3.498248 0.000000 5 Cl 5.105277 2.193392 4.092149 3.682494 0.000000 6 Cl 2.191846 5.152492 4.112162 3.706932 5.680648 7 Cl 2.192231 5.130850 4.094724 3.690541 6.901846 8 Br 5.257692 2.327187 4.221077 3.825511 4.069461 6 7 8 6 Cl 0.000000 7 Cl 3.929494 0.000000 8 Br 7.072665 5.780637 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.204471 -0.272440 -0.301263 2 13 0 -1.485932 0.563752 -0.232747 3 35 0 0.437140 0.276965 1.821497 4 17 0 0.315386 0.051384 -1.667346 5 17 0 -1.945945 2.696071 -0.462035 6 17 0 3.585734 1.408147 -0.569456 7 17 0 2.695684 -2.408891 -0.288461 8 35 0 -2.963014 -1.233569 -0.172177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4817212 0.2378734 0.2105146 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 136.9727039866 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003717 0.000477 0.002790 Ang= -0.54 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) = -90.4578164142 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 13 0.015105768 -0.007350530 0.000053797 2 13 0.006330907 -0.015812415 -0.004898068 3 35 -0.015589282 0.014321136 -0.000129889 4 17 -0.009308694 0.008227399 -0.000057762 5 17 0.000178950 -0.000663256 0.004274692 6 17 0.000939905 0.000100092 0.004840238 7 17 0.000744464 -0.000061449 -0.004718313 8 35 0.001597982 0.001239022 0.000635305 ------------------------------------------------------------------- Cartesian Forces: Max 0.015812415 RMS 0.007272044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015273140 RMS 0.004638146 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 7.8477D-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 --- 0.06563 0.08658 0.09266 0.10694 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 2.76379 RFO step: Lambda=-2.71605469D-03 EMin= 6.56327187D-02 Quartic linear search produced a step of 0.59883. Iteration 1 RMS(Cart)= 0.03327388 RMS(Int)= 0.00061247 Iteration 2 RMS(Cart)= 0.00108754 RMS(Int)= 0.00025573 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00025573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32199 -0.01527 -0.02077 -0.07695 -0.09786 5.22413 R2 4.44776 0.00668 0.09027 0.00110 0.09152 4.53928 R3 4.14199 -0.00469 0.01126 -0.00677 0.00448 4.14647 R4 4.14272 -0.00447 0.01133 -0.00637 0.00496 4.14768 R5 5.34508 -0.01398 -0.01568 -0.07480 -0.09060 5.25447 R6 4.45805 0.00752 0.09201 0.00174 0.09391 4.55196 R7 4.14491 -0.00404 0.00944 -0.00619 0.00326 4.14817 R8 4.39775 0.00145 -0.00639 0.01002 0.00364 4.40138 A1 1.47763 0.00315 0.00434 0.00584 0.01022 1.48785 A2 1.91571 -0.00028 0.00179 0.00062 0.00225 1.91796 A3 1.90321 0.00005 -0.00272 0.00042 -0.00238 1.90084 A4 1.90634 0.00108 -0.01782 0.00146 -0.01649 1.88985 A5 1.89369 0.00142 -0.02177 0.00164 -0.02040 1.87329 A6 2.22276 -0.00301 0.02717 -0.00555 0.02107 2.24382 A7 1.47112 0.00273 0.00304 0.00523 0.00834 1.47947 A8 1.89345 -0.00018 -0.00242 -0.00036 -0.00301 1.89044 A9 1.91168 0.00007 -0.00286 0.00049 -0.00248 1.90920 A10 1.88358 0.00130 -0.02110 0.00150 -0.01972 1.86386 A11 1.90999 0.00140 -0.02192 0.00108 -0.02110 1.88889 A12 2.24007 -0.00301 0.03335 -0.00420 0.02864 2.26871 A13 1.46964 0.00233 0.02330 0.01129 0.03387 1.50352 A14 1.86479 -0.00821 -0.03069 -0.02236 -0.05246 1.81233 D1 -0.00181 0.00006 -0.00202 -0.00062 -0.00277 -0.00458 D2 1.89245 0.00229 -0.01941 0.00297 -0.01667 1.87578 D3 -1.88243 -0.00250 0.01963 -0.00430 0.01544 -1.86700 D4 0.00225 -0.00009 0.00258 0.00073 0.00318 0.00544 D5 -1.90173 -0.00088 -0.00045 -0.00192 -0.00214 -1.90387 D6 1.89282 0.00099 0.00084 0.00306 0.00358 1.89640 D7 0.00180 -0.00006 0.00202 0.00062 0.00277 0.00457 D8 -1.86597 -0.00230 0.02331 -0.00263 0.02089 -1.84508 D9 1.89762 0.00236 -0.02028 0.00356 -0.01681 1.88082 D10 -0.00224 0.00009 -0.00257 -0.00072 -0.00316 -0.00541 D11 1.87594 0.00074 -0.00416 0.00050 -0.00381 1.87213 D12 -1.89983 -0.00093 -0.00020 -0.00303 -0.00297 -1.90281 Item Value Threshold Converged? Maximum Force 0.015273 0.000015 NO RMS Force 0.004638 0.000010 NO Maximum Displacement 0.079612 0.000060 NO RMS Displacement 0.033464 0.000040 NO Predicted change in Energy=-1.919580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.582874 -0.601710 -0.012978 2 13 0 1.093132 2.077555 0.015650 3 35 0 1.179752 -0.701624 0.005303 4 17 0 -1.297608 1.783272 0.009302 5 17 0 1.649373 2.792437 -1.983868 6 17 0 -2.337982 -1.186135 -1.988542 7 17 0 -2.329019 -1.189489 1.965703 8 35 0 1.724821 2.863038 2.115351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.786857 0.000000 3 Br 2.764493 2.780547 0.000000 4 Cl 2.402084 2.408793 3.508851 0.000000 5 Cl 5.084492 2.195115 4.047939 3.698086 0.000000 6 Cl 2.194218 5.142081 4.072422 3.727081 5.632766 7 Cl 2.194856 5.117363 4.048784 3.705215 6.876223 8 Br 5.241670 2.329111 4.178063 3.838804 4.100521 6 7 8 6 Cl 0.000000 7 Cl 3.954256 0.000000 8 Br 7.052950 5.734020 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.200758 -0.280301 -0.272710 2 13 0 -1.486125 0.581552 -0.206459 3 35 0 0.430719 0.257617 1.781560 4 17 0 0.313599 0.058657 -1.719687 5 17 0 -1.896309 2.726784 -0.426146 6 17 0 3.578747 1.407457 -0.531966 7 17 0 2.651873 -2.428289 -0.278789 8 35 0 -2.953711 -1.226606 -0.167526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4822764 0.2413508 0.2117777 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 137.0617611441 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003289 0.000501 0.003079 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) = -90.4610497281 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 13 0.013309790 0.000469710 0.000274636 2 13 -0.001592106 -0.014381443 -0.004912556 3 35 -0.013086730 0.011868692 -0.000253641 4 17 -0.003135462 0.002113678 -0.000154066 5 17 0.000720087 -0.000559404 0.004931681 6 17 0.001011660 -0.000296234 0.005559500 7 17 0.000738217 -0.000520955 -0.005468797 8 35 0.002034545 0.001305955 0.000023243 ------------------------------------------------------------------- Cartesian Forces: Max 0.014381443 RMS 0.005885000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013405232 RMS 0.004023907 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 6.2387D-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 0.10714 0.13881 Eigenvalues --- 0.17088 0.17088 0.17187 0.17651 0.17734 Eigenvalues --- 0.17924 0.18162 0.21050 0.21158 0.26106 Eigenvalues --- 0.27416 1.27780 2.75902 RFO step: Lambda=-2.58766116D-03 EMin= 3.95790898D-02 Quartic linear search produced a step of 1.30824. Iteration 1 RMS(Cart)= 0.05612861 RMS(Int)= 0.00136834 Iteration 2 RMS(Cart)= 0.00244249 RMS(Int)= 0.00031870 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00031870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.22413 -0.01341 -0.12802 -0.07204 -0.20025 5.02388 R2 4.53928 0.00049 0.11973 -0.01722 0.10273 4.64202 R3 4.14647 -0.00527 0.00587 -0.00894 -0.00308 4.14339 R4 4.14768 -0.00504 0.00649 -0.00864 -0.00215 4.14553 R5 5.25447 -0.01220 -0.11853 -0.07090 -0.18963 5.06484 R6 4.55196 0.00132 0.12286 -0.01690 0.10617 4.65813 R7 4.14817 -0.00449 0.00426 -0.00730 -0.00303 4.14513 R8 4.40138 0.00101 0.00476 -0.00190 0.00286 4.40424 A1 1.48785 0.00279 0.01337 0.00891 0.02237 1.51021 A2 1.91796 -0.00036 0.00294 0.00005 0.00292 1.92088 A3 1.90084 0.00017 -0.00311 0.00198 -0.00098 1.89986 A4 1.88985 0.00185 -0.02157 0.00850 -0.01318 1.87667 A5 1.87329 0.00240 -0.02669 0.01063 -0.01637 1.85692 A6 2.24382 -0.00399 0.02756 -0.01849 0.00861 2.25244 A7 1.47947 0.00238 0.01092 0.00851 0.01949 1.49895 A8 1.89044 -0.00012 -0.00394 0.00105 -0.00298 1.88746 A9 1.90920 0.00024 -0.00324 0.00226 -0.00083 1.90837 A10 1.86386 0.00223 -0.02580 0.01043 -0.01539 1.84847 A11 1.88889 0.00237 -0.02760 0.00974 -0.01815 1.87074 A12 2.26871 -0.00423 0.03746 -0.01979 0.01725 2.28596 A13 1.50352 0.00067 0.04431 0.00331 0.04659 1.55010 A14 1.81233 -0.00583 -0.06863 -0.02072 -0.08850 1.72383 D1 -0.00458 0.00010 -0.00363 0.00000 -0.00389 -0.00847 D2 1.87578 0.00305 -0.02181 0.01219 -0.00980 1.86598 D3 -1.86700 -0.00336 0.02019 -0.01424 0.00593 -1.86106 D4 0.00544 -0.00015 0.00416 -0.00007 0.00389 0.00932 D5 -1.90387 -0.00071 -0.00280 -0.00323 -0.00577 -1.90965 D6 1.89640 0.00091 0.00468 0.00485 0.00905 1.90545 D7 0.00457 -0.00010 0.00362 0.00000 0.00388 0.00845 D8 -1.84508 -0.00321 0.02733 -0.01369 0.01389 -1.83120 D9 1.88082 0.00322 -0.02199 0.01325 -0.00871 1.87210 D10 -0.00541 0.00015 -0.00414 0.00008 -0.00384 -0.00925 D11 1.87213 0.00070 -0.00498 0.00362 -0.00157 1.87056 D12 -1.90281 -0.00089 -0.00389 -0.00515 -0.00859 -1.91140 Item Value Threshold Converged? Maximum Force 0.013405 0.000015 NO RMS Force 0.004024 0.000010 NO Maximum Displacement 0.125835 0.000060 NO RMS Displacement 0.056772 0.000040 NO Predicted change in Energy=-2.671225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.544876 -0.599679 -0.014659 2 13 0 1.094295 2.044228 0.014993 3 35 0 1.113301 -0.635894 0.008248 4 17 0 -1.363007 1.849861 0.014010 5 17 0 1.643522 2.736244 -1.992729 6 17 0 -2.287885 -1.183465 -1.993187 7 17 0 -2.278985 -1.189263 1.966723 8 35 0 1.723230 2.815312 2.122522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.735819 0.000000 3 Br 2.658522 2.680198 0.000000 4 Cl 2.456449 2.464977 3.508719 0.000000 5 Cl 5.020660 2.193509 3.956812 3.721813 0.000000 6 Cl 2.192588 5.088215 3.984174 3.753039 5.551584 7 Cl 2.193718 5.063964 3.955937 3.726711 6.817105 8 Br 5.187506 2.330624 4.093041 3.860412 4.116782 6 7 8 6 Cl 0.000000 7 Cl 3.959924 0.000000 8 Br 7.001308 5.663799 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.169370 -0.286133 -0.233446 2 13 0 -1.460237 0.596366 -0.174306 3 35 0 0.419822 0.230323 1.700488 4 17 0 0.312962 0.067373 -1.802816 5 17 0 -1.826508 2.750846 -0.362840 6 17 0 3.556440 1.396532 -0.461740 7 17 0 2.592838 -2.438526 -0.250073 8 35 0 -2.934855 -1.208290 -0.151409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4900780 0.2483152 0.2153389 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 137.8298785981 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004217 0.000753 0.004105 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) = -90.4646153591 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 13 0.006777686 0.007561985 0.000521554 2 13 -0.008644463 -0.008374241 -0.004145749 3 35 -0.006417315 0.005636521 -0.000359762 4 17 0.003475762 -0.004333053 -0.000300966 5 17 0.001292048 -0.000138965 0.004578393 6 17 0.000724588 -0.000767005 0.005109602 7 17 0.000407481 -0.001027198 -0.005101723 8 35 0.002384214 0.001441956 -0.000301348 ------------------------------------------------------------------- Cartesian Forces: Max 0.008644463 RMS 0.004351428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007159290 RMS 0.003148073 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 9.9884D-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 0.14409 Eigenvalues --- 0.17088 0.17088 0.17172 0.17797 0.17849 Eigenvalues --- 0.17988 0.18242 0.20978 0.21096 0.23955 Eigenvalues --- 0.27244 1.27873 2.74786 RFO step: Lambda=-1.44300780D-03 EMin= 3.56830927D-02 Quartic linear search produced a step of 0.31352. Iteration 1 RMS(Cart)= 0.02602055 RMS(Int)= 0.00025070 Iteration 2 RMS(Cart)= 0.00035513 RMS(Int)= 0.00008213 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.02388 -0.00716 -0.06278 -0.02743 -0.09026 4.93362 R2 4.64202 -0.00501 0.03221 -0.02609 0.00618 4.64819 R3 4.14339 -0.00465 -0.00097 -0.01093 -0.01189 4.13150 R4 4.14553 -0.00447 -0.00067 -0.01070 -0.01137 4.13416 R5 5.06484 -0.00643 -0.05945 -0.02795 -0.08746 4.97738 R6 4.65813 -0.00425 0.03329 -0.02620 0.00714 4.66528 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 1.51021 0.00143 0.00701 0.00581 0.01282 1.52304 A2 1.92088 -0.00023 0.00092 0.00002 0.00084 1.92172 A3 1.89986 0.00048 -0.00031 0.00330 0.00293 1.90278 A4 1.87667 0.00246 -0.00413 0.01163 0.00745 1.88412 A5 1.85692 0.00317 -0.00513 0.01481 0.00958 1.86651 A6 2.25244 -0.00460 0.00270 -0.02287 -0.02027 2.23217 A7 1.49895 0.00112 0.00611 0.00581 0.01189 1.51085 A8 1.88746 0.00016 -0.00093 0.00236 0.00133 1.88878 A9 1.90837 0.00064 -0.00026 0.00381 0.00350 1.91187 A10 1.84847 0.00294 -0.00483 0.01413 0.00928 1.85775 A11 1.87074 0.00318 -0.00569 0.01438 0.00860 1.87934 A12 2.28596 -0.00517 0.00541 -0.02618 -0.02086 2.26510 A13 1.55010 -0.00079 0.01461 -0.00544 0.00892 1.55902 A14 1.72383 -0.00176 -0.02775 -0.00617 -0.03364 1.69020 D1 -0.00847 0.00017 -0.00122 0.00085 -0.00041 -0.00888 D2 1.86598 0.00330 -0.00307 0.01537 0.01228 1.87826 D3 -1.86106 -0.00368 0.00186 -0.01689 -0.01507 -1.87613 D4 0.00932 -0.00020 0.00122 -0.00095 0.00022 0.00955 D5 -1.90965 -0.00053 -0.00181 -0.00338 -0.00521 -1.91486 D6 1.90545 0.00084 0.00284 0.00470 0.00753 1.91298 D7 0.00845 -0.00017 0.00122 -0.00085 0.00041 0.00886 D8 -1.83120 -0.00363 0.00435 -0.01762 -0.01323 -1.84443 D9 1.87210 0.00360 -0.00273 0.01652 0.01382 1.88593 D10 -0.00925 0.00020 -0.00121 0.00094 -0.00022 -0.00947 D11 1.87056 0.00072 -0.00049 0.00522 0.00476 1.87532 D12 -1.91140 -0.00091 -0.00269 -0.00524 -0.00791 -1.91931 Item Value Threshold Converged? Maximum Force 0.007159 0.000015 NO RMS Force 0.003148 0.000010 NO Maximum Displacement 0.058853 0.000060 NO RMS Displacement 0.026101 0.000040 NO Predicted change in Energy=-9.874580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.528391 -0.582505 -0.014303 2 13 0 1.075902 2.026806 0.013933 3 35 0 1.082157 -0.607096 0.007762 4 17 0 -1.388062 1.873038 0.014519 5 17 0 1.652911 2.717034 -1.980871 6 17 0 -2.269158 -1.192118 -1.978870 7 17 0 -2.263914 -1.202156 1.950659 8 35 0 1.738151 2.804341 2.113092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.686685 0.000000 3 Br 2.610758 2.633917 0.000000 4 Cl 2.459718 2.468758 3.500443 0.000000 5 Cl 4.987487 2.188286 3.915388 3.733822 0.000000 6 Cl 2.186295 5.051946 3.939577 3.760998 5.537517 7 Cl 2.187701 5.033038 3.914733 3.737991 6.794004 8 Br 5.163993 2.334438 4.062099 3.878730 4.095780 6 7 8 6 Cl 0.000000 7 Cl 3.929545 0.000000 8 Br 6.983864 5.665238 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.146768 -0.279509 -0.227813 2 13 0 -1.435550 0.589802 -0.173592 3 35 0 0.417140 0.222650 1.662234 4 17 0 0.316437 0.069934 -1.833426 5 17 0 -1.823327 2.737447 -0.334355 6 17 0 3.546438 1.388028 -0.428139 7 17 0 2.597812 -2.420206 -0.231207 8 35 0 -2.933738 -1.200143 -0.139965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4984226 0.2502602 0.2167997 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 138.3735259708 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001053 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) = -90.4660689171 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 13 0.003080893 0.007485885 0.000535568 2 13 -0.008036577 -0.004281818 -0.002118567 3 35 -0.002686242 0.002346533 -0.000285655 4 17 0.004428829 -0.005088246 -0.000261240 5 17 0.001254276 0.000283001 0.003026676 6 17 0.000205671 -0.000819818 0.003277183 7 17 -0.000035673 -0.001015527 -0.003359525 8 35 0.001788824 0.001089991 -0.000814440 ------------------------------------------------------------------- Cartesian Forces: Max 0.008036577 RMS 0.003235490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005136491 RMS 0.002282923 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=-9.87D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.4000D+00 4.2333D-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 0.08135 0.09272 0.10717 0.12320 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=-9.48741299D-04 EMin= 4.32721558D-02 Quartic linear search produced a step of 0.93277. Iteration 1 RMS(Cart)= 0.03065444 RMS(Int)= 0.00060109 Iteration 2 RMS(Cart)= 0.00056879 RMS(Int)= 0.00017442 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93362 -0.00315 -0.08419 0.01558 -0.06863 4.86499 R2 4.64819 -0.00514 0.00576 -0.04193 -0.03616 4.61204 R3 4.13150 -0.00279 -0.01109 -0.00587 -0.01696 4.11454 R4 4.13416 -0.00272 -0.01061 -0.00629 -0.01689 4.11726 R5 4.97738 -0.00286 -0.08158 0.01300 -0.06860 4.90879 R6 4.66528 -0.00452 0.00666 -0.04263 -0.03595 4.62933 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 1.52304 0.00039 0.01196 -0.00071 0.01114 1.53418 A2 1.92172 0.00002 0.00078 0.00066 0.00111 1.92283 A3 1.90278 0.00064 0.00273 0.00464 0.00696 1.90974 A4 1.88412 0.00200 0.00695 0.01267 0.01949 1.90360 A5 1.86651 0.00260 0.00894 0.01631 0.02506 1.89157 A6 2.23217 -0.00385 -0.01891 -0.02366 -0.04280 2.18937 A7 1.51085 0.00020 0.01109 -0.00012 0.01085 1.52169 A8 1.88878 0.00044 0.00124 0.00458 0.00543 1.89421 A9 1.91187 0.00080 0.00327 0.00516 0.00805 1.91992 A10 1.85775 0.00244 0.00866 0.01570 0.02419 1.88194 A11 1.87934 0.00261 0.00802 0.01619 0.02402 1.90336 A12 2.26510 -0.00448 -0.01946 -0.02914 -0.04881 2.21629 A13 1.55902 -0.00073 0.00832 -0.01220 -0.00384 1.55519 A14 1.69020 0.00014 -0.03138 0.01306 -0.01813 1.67207 D1 -0.00888 0.00015 -0.00038 0.00156 0.00121 -0.00768 D2 1.87826 0.00244 0.01146 0.01486 0.02627 1.90453 D3 -1.87613 -0.00277 -0.01405 -0.01573 -0.02979 -1.90592 D4 0.00955 -0.00016 0.00021 -0.00155 -0.00137 0.00818 D5 -1.91486 -0.00045 -0.00486 -0.00288 -0.00790 -1.92275 D6 1.91298 0.00077 0.00703 0.00399 0.01124 1.92422 D7 0.00886 -0.00015 0.00038 -0.00155 -0.00121 0.00765 D8 -1.84443 -0.00280 -0.01234 -0.01820 -0.03055 -1.87498 D9 1.88593 0.00273 0.01289 0.01586 0.02878 1.91470 D10 -0.00947 0.00016 -0.00020 0.00153 0.00136 -0.00811 D11 1.87532 0.00076 0.00444 0.00678 0.01144 1.88676 D12 -1.91931 -0.00087 -0.00738 -0.00465 -0.01223 -1.93154 Item Value Threshold Converged? Maximum Force 0.005136 0.000015 NO RMS Force 0.002283 0.000010 NO Maximum Displacement 0.057741 0.000060 NO RMS Displacement 0.030722 0.000040 NO Predicted change in Energy=-9.884295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.517974 -0.555580 -0.012355 2 13 0 1.045347 2.012552 0.013277 3 35 0 1.056230 -0.585033 0.006261 4 17 0 -1.400911 1.882055 0.013876 5 17 0 1.676090 2.713614 -1.953179 6 17 0 -2.262277 -1.211165 -1.950640 7 17 0 -2.264135 -1.228345 1.920942 8 35 0 1.767226 2.809246 2.087739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.628578 0.000000 3 Br 2.574440 2.597617 0.000000 4 Cl 2.440585 2.449736 3.481971 0.000000 5 Cl 4.965529 2.180888 3.886476 3.745494 0.000000 6 Cl 2.177321 5.018934 3.903074 3.764210 5.560092 7 Cl 2.178762 5.009518 3.886474 3.749219 6.787726 8 Br 5.150242 2.336498 4.044650 3.898421 4.043077 6 7 8 6 Cl 0.000000 7 Cl 3.871620 0.000000 8 Br 6.979190 5.708050 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.124570 -0.261780 -0.234832 2 13 0 -1.407520 0.567969 -0.185496 3 35 0 0.416816 0.219544 1.630548 4 17 0 0.322713 0.071006 -1.846980 5 17 0 -1.862296 2.697188 -0.311520 6 17 0 3.539897 1.384516 -0.400017 7 17 0 2.644499 -2.377481 -0.212702 8 35 0 -2.939201 -1.195526 -0.128406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5111229 0.2500442 0.2174699 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 138.9565211046 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000321 0.000111 -0.003042 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) = -90.4672960170 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 13 0.000112360 0.004513061 0.000392563 2 13 -0.004319134 -0.000570461 0.000063449 3 35 0.000511975 -0.000394660 -0.000127909 4 17 0.003024703 -0.003454933 -0.000128556 5 17 0.000907359 0.000706517 0.000563673 6 17 -0.000470780 -0.000693133 0.000404085 7 17 -0.000576785 -0.000775645 -0.000556628 8 35 0.000810302 0.000669255 -0.000610678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004513061 RMS 0.001661853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003046028 RMS 0.001118714 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 0.06531 0.09096 0.09267 0.10820 Eigenvalues --- 0.16851 0.16925 0.17088 0.17091 0.18002 Eigenvalues --- 0.18067 0.18177 0.18608 0.20724 0.20925 Eigenvalues --- 0.27362 1.27440 2.73479 RFO step: Lambda=-3.47715426D-04 EMin= 4.97145999D-02 Quartic linear search produced a step of 0.42773. Iteration 1 RMS(Cart)= 0.02042407 RMS(Int)= 0.00025151 Iteration 2 RMS(Cart)= 0.00026366 RMS(Int)= 0.00009066 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86499 0.00055 -0.02936 0.02894 -0.00042 4.86456 R2 4.61204 -0.00305 -0.01547 -0.02749 -0.04295 4.56909 R3 4.11454 0.00001 -0.00725 0.00296 -0.00429 4.11025 R4 4.11726 -0.00006 -0.00723 0.00233 -0.00490 4.11236 R5 4.90879 0.00042 -0.02934 0.02667 -0.00267 4.90611 R6 4.62933 -0.00262 -0.01538 -0.02808 -0.04344 4.58589 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 1.53418 -0.00059 0.00476 -0.00462 0.00008 1.53426 A2 1.92283 0.00035 0.00047 0.00121 0.00153 1.92435 A3 1.90974 0.00069 0.00298 0.00340 0.00617 1.91591 A4 1.90360 0.00089 0.00833 0.00574 0.01401 1.91762 A5 1.89157 0.00121 0.01072 0.00768 0.01829 1.90986 A6 2.18937 -0.00200 -0.01831 -0.01083 -0.02928 2.16009 A7 1.52169 -0.00064 0.00464 -0.00402 0.00056 1.52225 A8 1.89421 0.00068 0.00232 0.00384 0.00595 1.90016 A9 1.91992 0.00082 0.00344 0.00373 0.00697 1.92689 A10 1.88194 0.00120 0.01035 0.00758 0.01783 1.89977 A11 1.90336 0.00125 0.01028 0.00799 0.01816 1.92151 A12 2.21629 -0.00256 -0.02088 -0.01486 -0.03587 2.18042 A13 1.55519 -0.00016 -0.00164 -0.00812 -0.00974 1.54544 A14 1.67207 0.00140 -0.00775 0.01678 0.00912 1.68119 D1 -0.00768 0.00008 0.00052 0.00102 0.00156 -0.00612 D2 1.90453 0.00084 0.01124 0.00554 0.01672 1.92125 D3 -1.90592 -0.00105 -0.01274 -0.00575 -0.01849 -1.92441 D4 0.00818 -0.00008 -0.00058 -0.00099 -0.00159 0.00659 D5 -1.92275 -0.00032 -0.00338 -0.00115 -0.00458 -1.92733 D6 1.92422 0.00055 0.00481 0.00166 0.00655 1.93077 D7 0.00765 -0.00008 -0.00052 -0.00102 -0.00155 0.00610 D8 -1.87498 -0.00116 -0.01307 -0.00790 -0.02096 -1.89594 D9 1.91470 0.00108 0.01231 0.00631 0.01862 1.93333 D10 -0.00811 0.00007 0.00058 0.00097 0.00158 -0.00653 D11 1.88676 0.00064 0.00489 0.00414 0.00914 1.89590 D12 -1.93154 -0.00066 -0.00523 -0.00217 -0.00750 -1.93904 Item Value Threshold Converged? Maximum Force 0.003046 0.000015 NO RMS Force 0.001119 0.000010 NO Maximum Displacement 0.037436 0.000060 NO RMS Displacement 0.020419 0.000040 NO Predicted change in Energy=-3.052096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.520132 -0.543158 -0.010515 2 13 0 1.029957 2.011150 0.013370 3 35 0 1.053699 -0.584930 0.004985 4 17 0 -1.392754 1.871228 0.012980 5 17 0 1.693990 2.728322 -1.934094 6 17 0 -2.272809 -1.225113 -1.933860 7 17 0 -2.279391 -1.246574 1.903758 8 35 0 1.787036 2.826418 2.069296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.609434 0.000000 3 Br 2.574217 2.596202 0.000000 4 Cl 2.417858 2.426749 3.466686 0.000000 5 Cl 4.973260 2.178966 3.891997 3.748826 0.000000 6 Cl 2.175050 5.017307 3.903154 3.761915 5.600459 7 Cl 2.176169 5.013793 3.892635 3.752580 6.805635 8 Br 5.159168 2.337662 4.054190 3.905367 4.005673 6 7 8 6 Cl 0.000000 7 Cl 3.837684 0.000000 8 Br 6.994463 5.757821 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.120981 -0.249190 -0.245074 2 13 0 -1.398313 0.550954 -0.196617 3 35 0 0.419240 0.222574 1.627920 4 17 0 0.326744 0.069528 -1.834151 5 17 0 -1.907374 2.666499 -0.311601 6 17 0 3.544519 1.388081 -0.399108 7 17 0 2.691802 -2.348858 -0.209417 8 35 0 -2.948995 -1.196922 -0.126071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5177487 0.2479108 0.2166181 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 139.0627854996 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000569 -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) = -90.4676577236 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 13 0.000058015 0.001080630 0.000193015 2 13 -0.000604568 -0.000052258 0.000740340 3 35 0.000495188 -0.000325898 -0.000029786 4 17 0.000526786 -0.000858488 -0.000020173 5 17 0.000456099 0.000614089 -0.000405667 6 17 -0.000519174 -0.000364156 -0.000630925 7 17 -0.000557273 -0.000390709 0.000520076 8 35 0.000144927 0.000296790 -0.000366881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080630 RMS 0.000500801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987815 RMS 0.000480087 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 2.8533D-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 0.05080 0.08628 0.09268 0.10793 Eigenvalues --- 0.16825 0.17069 0.17088 0.17121 0.18022 Eigenvalues --- 0.18104 0.18208 0.18567 0.20650 0.20887 Eigenvalues --- 0.27705 1.27267 2.73363 RFO step: Lambda=-4.06142602D-05 EMin= 4.60886226D-02 Quartic linear search produced a step of 0.25492. Iteration 1 RMS(Cart)= 0.00871178 RMS(Int)= 0.00002353 Iteration 2 RMS(Cart)= 0.00003415 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 4.86456 0.00074 -0.00011 0.01048 0.01036 4.87493 R2 4.56909 -0.00055 -0.01095 -0.00261 -0.01356 4.55553 R3 4.11025 0.00085 -0.00109 0.00477 0.00367 4.11392 R4 4.11236 0.00078 -0.00125 0.00442 0.00317 4.11554 R5 4.90611 0.00056 -0.00068 0.00997 0.00929 4.91540 R6 4.58589 -0.00023 -0.01107 -0.00265 -0.01372 4.57217 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 1.53426 -0.00059 0.00002 -0.00336 -0.00334 1.53092 A2 1.92435 0.00036 0.00039 0.00128 0.00165 1.92600 A3 1.91591 0.00050 0.00157 0.00168 0.00323 1.91914 A4 1.91762 0.00013 0.00357 -0.00056 0.00301 1.92062 A5 1.90986 0.00024 0.00466 -0.00028 0.00437 1.91423 A6 2.16009 -0.00061 -0.00747 0.00014 -0.00734 2.15275 A7 1.52225 -0.00061 0.00014 -0.00321 -0.00307 1.51918 A8 1.90016 0.00056 0.00152 0.00206 0.00356 1.90373 A9 1.92689 0.00058 0.00178 0.00186 0.00362 1.93051 A10 1.89977 0.00032 0.00455 0.00005 0.00458 1.90435 A11 1.92151 0.00030 0.00463 0.00000 0.00462 1.92613 A12 2.18042 -0.00099 -0.00914 -0.00133 -0.01049 2.16993 A13 1.54544 0.00033 -0.00248 0.00028 -0.00222 1.54322 A14 1.68119 0.00087 0.00233 0.00628 0.00864 1.68983 D1 -0.00612 0.00002 0.00040 0.00009 0.00049 -0.00563 D2 1.92125 -0.00004 0.00426 -0.00166 0.00260 1.92385 D3 -1.92441 -0.00007 -0.00471 0.00148 -0.00323 -1.92764 D4 0.00659 -0.00002 -0.00041 -0.00008 -0.00049 0.00609 D5 -1.92733 -0.00020 -0.00117 -0.00013 -0.00130 -1.92863 D6 1.93077 0.00032 0.00167 0.00046 0.00213 1.93290 D7 0.00610 -0.00002 -0.00040 -0.00009 -0.00049 0.00561 D8 -1.89594 -0.00018 -0.00534 0.00083 -0.00452 -1.90046 D9 1.93333 0.00012 0.00475 -0.00115 0.00360 1.93693 D10 -0.00653 0.00002 0.00040 0.00008 0.00049 -0.00605 D11 1.89590 0.00042 0.00233 0.00116 0.00350 1.89940 D12 -1.93904 -0.00040 -0.00191 -0.00071 -0.00263 -1.94167 Item Value Threshold Converged? Maximum Force 0.000988 0.000015 NO RMS Force 0.000480 0.000010 NO Maximum Displacement 0.020227 0.000060 NO RMS Displacement 0.008704 0.000040 NO Predicted change in Energy=-3.666895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.522976 -0.543597 -0.009684 2 13 0 1.029524 2.012731 0.013833 3 35 0 1.056298 -0.588233 0.004860 4 17 0 -1.385329 1.863047 0.013109 5 17 0 1.700391 2.739026 -1.929699 6 17 0 -2.281259 -1.229405 -1.931657 7 17 0 -2.289540 -1.252427 1.901589 8 35 0 1.792488 2.836202 2.063571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.612564 0.000000 3 Br 2.579701 2.601117 0.000000 4 Cl 2.410685 2.419488 3.459824 0.000000 5 Cl 4.985194 2.180570 3.902311 3.750135 0.000000 6 Cl 2.176994 5.025700 3.911583 3.761391 5.621564 7 Cl 2.177849 5.024048 3.902994 3.753682 6.821291 8 Br 5.168532 2.337016 4.062883 3.905118 3.995514 6 7 8 6 Cl 0.000000 7 Cl 3.833324 0.000000 8 Br 7.006170 5.779798 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.124681 -0.245132 -0.247414 2 13 0 -1.400035 0.545167 -0.198222 3 35 0 0.420661 0.224581 1.631559 4 17 0 0.327677 0.068229 -1.823479 5 17 0 -1.927633 2.657657 -0.316179 6 17 0 3.549241 1.393531 -0.404621 7 17 0 2.711451 -2.342142 -0.211692 8 35 0 -2.953601 -1.199271 -0.127423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5188106 0.2466591 0.2158335 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 138.9665693491 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000332 -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) = -90.4676997568 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 13 0.000216278 -0.000183958 0.000084206 2 13 0.000476596 -0.000316024 0.000240564 3 35 0.000043143 0.000065091 -0.000012431 4 17 -0.000457980 0.000131673 0.000005182 5 17 0.000176854 0.000319335 -0.000153613 6 17 -0.000244703 -0.000105025 -0.000255357 7 17 -0.000273791 -0.000122243 0.000204586 8 35 0.000063604 0.000211150 -0.000113137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476596 RMS 0.000222871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556770 RMS 0.000241080 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 9.7227D-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 0.18193 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=-4.30306188D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19599 -0.19599 Iteration 1 RMS(Cart)= 0.00339112 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 4.87493 0.00021 0.00203 -0.00096 0.00107 4.87599 R2 4.55553 0.00025 -0.00266 0.00223 -0.00043 4.55510 R3 4.11392 0.00034 0.00072 0.00127 0.00199 4.11591 R4 4.11554 0.00032 0.00062 0.00116 0.00178 4.11732 R5 4.91540 0.00009 0.00182 -0.00090 0.00092 4.91632 R6 4.57217 0.00056 -0.00269 0.00239 -0.00030 4.57187 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 1.53092 -0.00025 -0.00066 -0.00057 -0.00122 1.52970 A2 1.92600 0.00022 0.00032 0.00102 0.00134 1.92735 A3 1.91914 0.00030 0.00063 0.00140 0.00204 1.92118 A4 1.92062 -0.00003 0.00059 -0.00054 0.00005 1.92067 A5 1.91423 0.00003 0.00086 -0.00025 0.00061 1.91484 A6 2.15275 -0.00026 -0.00144 -0.00093 -0.00237 2.15038 A7 1.51918 -0.00028 -0.00060 -0.00060 -0.00120 1.51798 A8 1.90373 0.00034 0.00070 0.00152 0.00221 1.90594 A9 1.93051 0.00036 0.00071 0.00165 0.00236 1.93287 A10 1.90435 0.00009 0.00090 -0.00001 0.00089 1.90525 A11 1.92613 0.00007 0.00091 -0.00013 0.00077 1.92690 A12 2.16993 -0.00049 -0.00206 -0.00192 -0.00398 2.16595 A13 1.54322 0.00031 -0.00044 0.00127 0.00083 1.54405 A14 1.68983 0.00023 0.00169 -0.00010 0.00160 1.69143 D1 -0.00563 0.00000 0.00010 -0.00006 0.00003 -0.00560 D2 1.92385 -0.00011 0.00051 -0.00076 -0.00025 1.92360 D3 -1.92764 0.00004 -0.00063 0.00029 -0.00034 -1.92799 D4 0.00609 -0.00001 -0.00010 0.00007 -0.00003 0.00606 D5 -1.92863 -0.00014 -0.00025 -0.00076 -0.00101 -1.92964 D6 1.93290 0.00022 0.00042 0.00133 0.00175 1.93464 D7 0.00561 0.00000 -0.00010 0.00006 -0.00003 0.00558 D8 -1.90046 -0.00002 -0.00088 0.00018 -0.00070 -1.90116 D9 1.93693 0.00000 0.00071 -0.00017 0.00054 1.93747 D10 -0.00605 0.00000 0.00010 -0.00006 0.00003 -0.00602 D11 1.89940 0.00027 0.00069 0.00133 0.00202 1.90142 D12 -1.94167 -0.00028 -0.00052 -0.00159 -0.00210 -1.94378 Item Value Threshold Converged? Maximum Force 0.000557 0.000015 NO RMS Force 0.000241 0.000010 NO Maximum Displacement 0.008483 0.000060 NO RMS Displacement 0.003392 0.000040 NO Predicted change in Energy=-5.002468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.523328 -0.545366 -0.009335 2 13 0 1.030886 2.012458 0.014012 3 35 0 1.056529 -0.589005 0.004924 4 17 0 -1.383692 1.860935 0.013470 5 17 0 1.702929 2.743409 -1.928389 6 17 0 -2.284656 -1.230854 -1.931410 7 17 0 -2.293894 -1.254925 1.901132 8 35 0 1.794822 2.840691 2.061517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.614832 0.000000 3 Br 2.580265 2.601605 0.000000 4 Cl 2.410457 2.419328 3.457884 0.000000 5 Cl 4.990746 2.181479 3.906471 3.751908 0.000000 6 Cl 2.178047 5.029568 3.914700 3.762108 5.629886 7 Cl 2.178791 5.029033 3.906966 3.755039 6.828360 8 Br 5.173386 2.337059 4.066628 3.906068 3.992150 6 7 8 6 Cl 0.000000 7 Cl 3.832629 0.000000 8 Br 7.011639 5.789420 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.126787 -0.243650 -0.246506 2 13 0 -1.401032 0.543146 -0.196881 3 35 0 0.421457 0.225201 1.632270 4 17 0 0.328078 0.067342 -1.820746 5 17 0 -1.935497 2.654678 -0.317838 6 17 0 3.551211 1.396221 -0.406905 7 17 0 2.719445 -2.340011 -0.212540 8 35 0 -2.956024 -1.200154 -0.127969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5191302 0.2461173 0.2154614 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 138.9055892486 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 -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) = -90.4677072092 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 13 0.000025063 -0.000324187 0.000042627 2 13 0.000548661 -0.000190240 0.000038833 3 35 0.000034652 0.000075118 -0.000004683 4 17 -0.000513091 0.000200487 0.000011151 5 17 0.000071632 0.000151143 0.000013311 6 17 -0.000089455 -0.000013565 -0.000031370 7 17 -0.000113817 -0.000026491 0.000005316 8 35 0.000036355 0.000127735 -0.000075184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548661 RMS 0.000186080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558623 RMS 0.000157193 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= 8.47D-03 DXNew= 2.4000D+00 2.5396D-02 Trust test= 1.49D+00 RLast= 8.47D-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 0.09055 0.09244 0.09451 Eigenvalues --- 0.10959 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=-2.56107535D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60179 -1.86535 0.26356 Iteration 1 RMS(Cart)= 0.00420071 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000480 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 4.87599 0.00014 -0.00102 0.00147 0.00045 4.87644 R2 4.55510 0.00027 0.00288 0.00098 0.00386 4.55896 R3 4.11591 0.00006 0.00222 -0.00119 0.00102 4.11693 R4 4.11732 0.00005 0.00202 -0.00118 0.00083 4.11815 R5 4.91632 0.00002 -0.00097 0.00138 0.00041 4.91673 R6 4.57187 0.00056 0.00313 0.00110 0.00423 4.57610 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 1.52970 -0.00013 -0.00108 -0.00018 -0.00126 1.52844 A2 1.92735 0.00012 0.00172 0.00013 0.00184 1.92919 A3 1.92118 0.00017 0.00241 0.00038 0.00278 1.92396 A4 1.92067 -0.00003 -0.00071 0.00002 -0.00069 1.91999 A5 1.91484 0.00001 -0.00018 0.00021 0.00003 1.91487 A6 2.15038 -0.00014 -0.00186 -0.00045 -0.00231 2.14807 A7 1.51798 -0.00016 -0.00112 -0.00018 -0.00130 1.51668 A8 1.90594 0.00020 0.00261 0.00042 0.00303 1.90897 A9 1.93287 0.00022 0.00282 0.00051 0.00333 1.93619 A10 1.90525 0.00006 0.00022 0.00033 0.00055 1.90580 A11 1.92690 0.00004 0.00002 0.00025 0.00027 1.92718 A12 2.16595 -0.00030 -0.00361 -0.00102 -0.00463 2.16132 A13 1.54405 0.00021 0.00191 0.00010 0.00202 1.54607 A14 1.69143 0.00007 0.00028 0.00026 0.00054 1.69197 D1 -0.00560 0.00000 -0.00008 -0.00006 -0.00014 -0.00574 D2 1.92360 -0.00007 -0.00109 -0.00009 -0.00118 1.92242 D3 -1.92799 0.00002 0.00030 -0.00025 0.00006 -1.92793 D4 0.00606 0.00000 0.00008 0.00006 0.00014 0.00621 D5 -1.92964 -0.00008 -0.00128 0.00000 -0.00129 -1.93093 D6 1.93464 0.00014 0.00223 0.00041 0.00265 1.93729 D7 0.00558 0.00000 0.00008 0.00006 0.00013 0.00572 D8 -1.90116 -0.00002 0.00006 -0.00026 -0.00019 -1.90135 D9 1.93747 0.00000 -0.00009 0.00030 0.00021 1.93768 D10 -0.00602 0.00000 -0.00008 -0.00006 -0.00014 -0.00616 D11 1.90142 0.00016 0.00231 0.00034 0.00265 1.90407 D12 -1.94378 -0.00018 -0.00268 -0.00056 -0.00323 -1.94701 Item Value Threshold Converged? Maximum Force 0.000559 0.000015 NO RMS Force 0.000157 0.000010 NO Maximum Displacement 0.011042 0.000060 NO RMS Displacement 0.004201 0.000040 NO Predicted change in Energy=-3.872598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.523659 -0.548699 -0.008907 2 13 0 1.033598 2.011837 0.014147 3 35 0 1.056478 -0.589868 0.005093 4 17 0 -1.383181 1.859596 0.014184 5 17 0 1.705956 2.748434 -1.926577 6 17 0 -2.288425 -1.232338 -1.930889 7 17 0 -2.299172 -1.258152 1.900101 8 35 0 1.798000 2.846534 2.058770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.618900 0.000000 3 Br 2.580503 2.601821 0.000000 4 Cl 2.412499 2.421569 3.457150 0.000000 5 Cl 4.997895 2.181983 3.911193 3.754910 0.000000 6 Cl 2.178588 5.034250 3.917801 3.763354 5.639294 7 Cl 2.179233 5.035574 3.911271 3.757136 6.836464 8 Br 5.180378 2.336988 4.071401 3.908234 3.987617 6 7 8 6 Cl 0.000000 7 Cl 3.831093 0.000000 8 Br 7.018080 5.801762 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.130161 -0.241935 -0.244445 2 13 0 -1.402708 0.540848 -0.194230 3 35 0 0.422630 0.225912 1.632908 4 17 0 0.328645 0.065754 -1.819252 5 17 0 -1.944904 2.650664 -0.319730 6 17 0 3.553100 1.399464 -0.409664 7 17 0 2.729510 -2.336897 -0.213265 8 35 0 -2.959341 -1.201015 -0.128472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5195486 0.2454152 0.2150057 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 138.8240595633 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 -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) = -90.4677128319 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 13 -0.000139614 -0.000043603 0.000005235 2 13 0.000250036 -0.000047286 -0.000089480 3 35 0.000057797 0.000073265 0.000007612 4 17 -0.000263250 -0.000016403 0.000016005 5 17 0.000007006 -0.000012721 0.000070959 6 17 0.000039044 0.000015887 0.000066697 7 17 0.000025023 0.000010160 -0.000073595 8 35 0.000023960 0.000020702 -0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263250 RMS 0.000089304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269346 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 3.4231D-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 0.05129 0.06642 0.09093 0.09310 Eigenvalues --- 0.10985 0.16842 0.17088 0.17089 0.18008 Eigenvalues --- 0.18086 0.18179 0.19952 0.20274 0.20712 Eigenvalues --- 0.21370 1.27184 2.72690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.31558981D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47597 -0.99650 0.55694 -0.03641 Iteration 1 RMS(Cart)= 0.00086348 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 4.87644 0.00007 0.00004 -0.00033 -0.00029 4.87615 R2 4.55896 0.00001 0.00157 0.00002 0.00159 4.56055 R3 4.11693 -0.00008 -0.00041 -0.00007 -0.00048 4.11645 R4 4.11815 -0.00008 -0.00041 -0.00009 -0.00050 4.11765 R5 4.91673 -0.00007 0.00005 -0.00043 -0.00037 4.91636 R6 4.57610 0.00027 0.00167 0.00012 0.00179 4.57789 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 1.52844 -0.00001 -0.00009 -0.00016 -0.00025 1.52819 A2 1.92919 -0.00002 0.00024 -0.00016 0.00007 1.92926 A3 1.92396 0.00000 0.00038 -0.00005 0.00033 1.92429 A4 1.91999 0.00001 -0.00024 0.00021 -0.00004 1.91995 A5 1.91487 0.00003 -0.00014 0.00029 0.00015 1.91501 A6 2.14807 -0.00001 -0.00014 -0.00012 -0.00026 2.14781 A7 1.51668 -0.00003 -0.00011 -0.00016 -0.00026 1.51642 A8 1.90897 0.00001 0.00042 -0.00002 0.00040 1.90936 A9 1.93619 0.00001 0.00049 0.00000 0.00049 1.93668 A10 1.90580 0.00005 -0.00004 0.00035 0.00031 1.90611 A11 1.92718 0.00003 -0.00010 0.00026 0.00016 1.92733 A12 2.16132 -0.00006 -0.00052 -0.00035 -0.00086 2.16046 A13 1.54607 0.00005 0.00045 0.00024 0.00069 1.54676 A14 1.69197 -0.00001 -0.00026 0.00007 -0.00019 1.69178 D1 -0.00574 -0.00001 -0.00006 -0.00007 -0.00014 -0.00587 D2 1.92242 0.00000 -0.00034 0.00007 -0.00026 1.92216 D3 -1.92793 -0.00003 0.00009 -0.00032 -0.00023 -1.92816 D4 0.00621 0.00001 0.00007 0.00008 0.00014 0.00635 D5 -1.93093 0.00003 -0.00013 0.00029 0.00016 -1.93077 D6 1.93729 0.00000 0.00043 -0.00001 0.00042 1.93771 D7 0.00572 0.00001 0.00006 0.00007 0.00014 0.00585 D8 -1.90135 -0.00003 0.00011 -0.00024 -0.00013 -1.90148 D9 1.93768 0.00003 -0.00005 0.00029 0.00025 1.93793 D10 -0.00616 -0.00001 -0.00007 -0.00008 -0.00014 -0.00630 D11 1.90407 0.00000 0.00034 -0.00013 0.00020 1.90427 D12 -1.94701 -0.00001 -0.00054 -0.00004 -0.00058 -1.94759 Item Value Threshold Converged? Maximum Force 0.000269 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.002101 0.000060 NO RMS Displacement 0.000863 0.000040 NO Predicted change in Energy=-2.980261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.524023 -0.549314 -0.008810 2 13 0 1.034024 2.011900 0.014083 3 35 0 1.055972 -0.589615 0.005194 4 17 0 -1.383715 1.859829 0.014460 5 17 0 1.706724 2.748876 -1.926138 6 17 0 -2.288609 -1.232736 -1.930653 7 17 0 -2.299891 -1.259157 1.899606 8 35 0 1.799112 2.847561 2.058178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.619938 0.000000 3 Br 2.580348 2.601623 0.000000 4 Cl 2.413338 2.422517 3.457157 0.000000 5 Cl 4.999193 2.181769 3.911400 3.755947 0.000000 6 Cl 2.178333 5.034834 3.917566 3.763808 5.640562 7 Cl 2.178967 5.036864 3.911380 3.757822 6.837661 8 Br 5.182126 2.337095 4.072000 3.909320 3.986609 6 7 8 6 Cl 0.000000 7 Cl 3.830366 0.000000 8 Br 7.019192 5.804490 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131029 -0.241667 -0.244197 2 13 0 -1.403037 0.540513 -0.193925 3 35 0 0.422841 0.225825 1.632433 4 17 0 0.328905 0.065376 -1.819721 5 17 0 -1.946436 2.649795 -0.319474 6 17 0 3.553199 1.400055 -0.409470 7 17 0 2.731612 -2.335997 -0.212976 8 35 0 -2.960203 -1.201022 -0.128334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197377 0.2452848 0.2149221 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 138.8118656289 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -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) = -90.4677132888 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 13 -0.000108070 0.000113148 0.000001597 2 13 0.000128493 -0.000038602 -0.000018555 3 35 0.000086896 0.000055036 0.000012058 4 17 -0.000156659 -0.000107151 0.000016287 5 17 0.000012900 -0.000007859 0.000007509 6 17 0.000020545 -0.000003443 0.000000280 7 17 0.000010241 -0.000007246 -0.000007068 8 35 0.000005654 -0.000003883 -0.000012108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156659 RMS 0.000061564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151850 RMS 0.000038583 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= -4.57D-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 --- 0.04269 0.05190 0.06033 0.09002 0.09330 Eigenvalues --- 0.11610 0.14991 0.16908 0.17089 0.17090 Eigenvalues --- 0.18009 0.18119 0.18201 0.20068 0.20688 Eigenvalues --- 0.21260 1.26110 2.67612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.68634661D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31408 -0.31244 -0.06855 0.08323 -0.01631 Iteration 1 RMS(Cart)= 0.00032431 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 4.87615 0.00008 0.00001 0.00018 0.00019 4.87634 R2 4.56055 -0.00009 0.00031 0.00008 0.00040 4.56094 R3 4.11645 -0.00001 -0.00022 0.00010 -0.00012 4.11634 R4 4.11765 -0.00001 -0.00022 0.00009 -0.00013 4.11752 R5 4.91636 -0.00006 -0.00003 0.00007 0.00004 4.91639 R6 4.57789 0.00015 0.00037 0.00018 0.00055 4.57844 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 1.52819 0.00001 -0.00005 0.00006 0.00001 1.52820 A2 1.92926 -0.00003 -0.00004 -0.00015 -0.00019 1.92907 A3 1.92429 -0.00002 0.00003 -0.00009 -0.00006 1.92423 A4 1.91995 0.00001 0.00003 0.00004 0.00007 1.92002 A5 1.91501 0.00002 0.00008 0.00008 0.00015 1.91517 A6 2.14781 0.00001 -0.00005 0.00006 0.00002 2.14783 A7 1.51642 0.00000 -0.00005 0.00006 0.00001 1.51643 A8 1.90936 -0.00001 0.00004 -0.00005 -0.00001 1.90935 A9 1.93668 -0.00001 0.00006 -0.00007 -0.00001 1.93667 A10 1.90611 0.00003 0.00011 0.00012 0.00024 1.90635 A11 1.92733 0.00002 0.00007 0.00003 0.00010 1.92744 A12 2.16046 -0.00001 -0.00018 -0.00006 -0.00024 2.16022 A13 1.54676 0.00000 0.00013 -0.00005 0.00008 1.54684 A14 1.69178 -0.00001 -0.00002 -0.00007 -0.00009 1.69169 D1 -0.00587 -0.00001 -0.00004 -0.00009 -0.00012 -0.00600 D2 1.92216 0.00001 -0.00003 -0.00004 -0.00006 1.92210 D3 -1.92816 -0.00003 -0.00010 -0.00018 -0.00029 -1.92845 D4 0.00635 0.00001 0.00004 0.00009 0.00013 0.00648 D5 -1.93077 0.00003 0.00010 0.00023 0.00032 -1.93044 D6 1.93771 -0.00001 0.00006 0.00003 0.00009 1.93780 D7 0.00585 0.00001 0.00004 0.00009 0.00012 0.00598 D8 -1.90148 -0.00002 -0.00007 -0.00006 -0.00013 -1.90161 D9 1.93793 0.00002 0.00010 0.00014 0.00024 1.93817 D10 -0.00630 -0.00001 -0.00004 -0.00009 -0.00013 -0.00644 D11 1.90427 -0.00002 -0.00001 -0.00011 -0.00012 1.90415 D12 -1.94759 0.00000 -0.00009 -0.00004 -0.00013 -1.94773 Item Value Threshold Converged? Maximum Force 0.000152 0.000015 NO RMS Force 0.000039 0.000010 NO Maximum Displacement 0.000851 0.000060 NO RMS Displacement 0.000324 0.000040 NO Predicted change in Energy=-5.399944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.524272 -0.549317 -0.008743 2 13 0 1.033979 2.012012 0.014047 3 35 0 1.055824 -0.589525 0.005325 4 17 0 -1.384058 1.860040 0.014677 5 17 0 1.706995 2.748805 -1.926073 6 17 0 -2.288385 -1.232803 -1.930680 7 17 0 -2.300018 -1.259608 1.899474 8 35 0 1.799530 2.847739 2.057893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620162 0.000000 3 Br 2.580448 2.601644 0.000000 4 Cl 2.413547 2.422807 3.457381 0.000000 5 Cl 4.999484 2.181715 3.911364 3.756464 0.000000 6 Cl 2.178271 5.034768 3.917354 3.764027 5.640592 7 Cl 2.178896 5.037248 3.911328 3.758144 6.838006 8 Br 5.182531 2.337053 4.071967 3.909669 3.986268 6 7 8 6 Cl 0.000000 7 Cl 3.830266 0.000000 8 Br 7.019301 5.805315 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131251 -0.241578 -0.244353 2 13 0 -1.403091 0.540385 -0.194051 3 35 0 0.422841 0.225655 1.632276 4 17 0 0.328997 0.065180 -1.820103 5 17 0 -1.946813 2.649552 -0.319194 6 17 0 3.553002 1.400469 -0.409184 7 17 0 2.732331 -2.335688 -0.212788 8 35 0 -2.960380 -1.200975 -0.128252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197820 0.2452555 0.2149058 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 138.8080878842 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000002 -0.000040 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) = -90.4677133756 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 13 -0.000078978 0.000142562 -0.000000664 2 13 0.000102647 -0.000056807 -0.000011642 3 35 0.000075509 0.000065744 0.000012715 4 17 -0.000121705 -0.000135218 0.000014550 5 17 0.000008162 -0.000003402 -0.000009277 6 17 0.000010460 -0.000004714 -0.000015090 7 17 0.000001629 -0.000007743 0.000009138 8 35 0.000002276 -0.000000421 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142562 RMS 0.000059382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123956 RMS 0.000035555 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= -8.68D-08 DEPred=-5.40D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.06D-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 --- 0.04118 0.04718 0.05450 0.08756 0.09096 Eigenvalues --- 0.09522 0.14066 0.17073 0.17088 0.17138 Eigenvalues --- 0.18014 0.18148 0.18379 0.20665 0.20677 Eigenvalues --- 0.21315 1.18965 2.45694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.73678856D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.20305 -1.15571 -0.14816 0.19832 -0.09749 Iteration 1 RMS(Cart)= 0.00045761 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 4.87634 0.00007 0.00027 0.00001 0.00029 4.87663 R2 4.56094 -0.00012 0.00012 0.00001 0.00013 4.56107 R3 4.11634 0.00001 -0.00007 0.00007 0.00000 4.11633 R4 4.11752 0.00001 -0.00010 0.00006 -0.00003 4.11748 R5 4.91639 -0.00007 0.00008 -0.00013 -0.00005 4.91634 R6 4.57844 0.00012 0.00029 0.00013 0.00042 4.57886 R7 4.12284 0.00001 -0.00007 0.00006 -0.00001 4.12283 R8 4.41639 0.00000 -0.00007 0.00008 0.00002 4.41641 A1 1.52820 0.00001 0.00000 -0.00004 -0.00003 1.52816 A2 1.92907 -0.00002 -0.00027 -0.00008 -0.00035 1.92872 A3 1.92423 -0.00001 -0.00014 -0.00003 -0.00017 1.92406 A4 1.92002 0.00000 0.00016 -0.00002 0.00014 1.92016 A5 1.91517 0.00001 0.00025 0.00001 0.00026 1.91542 A6 2.14783 0.00001 0.00001 0.00012 0.00013 2.14795 A7 1.51643 -0.00001 0.00001 -0.00003 -0.00002 1.51641 A8 1.90935 -0.00001 -0.00008 -0.00001 -0.00009 1.90926 A9 1.93667 -0.00001 -0.00010 -0.00002 -0.00012 1.93655 A10 1.90635 0.00001 0.00033 0.00002 0.00035 1.90669 A11 1.92744 0.00000 0.00018 -0.00005 0.00013 1.92757 A12 2.16022 0.00000 -0.00025 0.00006 -0.00019 2.16003 A13 1.54684 0.00000 0.00000 0.00006 0.00006 1.54690 A14 1.69169 0.00000 -0.00002 0.00001 -0.00001 1.69167 D1 -0.00600 -0.00001 -0.00014 -0.00010 -0.00024 -0.00624 D2 1.92210 0.00000 0.00001 -0.00015 -0.00014 1.92195 D3 -1.92845 -0.00002 -0.00040 -0.00009 -0.00049 -1.92893 D4 0.00648 0.00001 0.00015 0.00011 0.00026 0.00675 D5 -1.93044 0.00003 0.00043 0.00021 0.00064 -1.92980 D6 1.93780 0.00000 0.00003 0.00006 0.00009 1.93789 D7 0.00598 0.00001 0.00014 0.00010 0.00024 0.00622 D8 -1.90161 0.00000 -0.00021 0.00010 -0.00012 -1.90172 D9 1.93817 0.00001 0.00033 0.00004 0.00037 1.93854 D10 -0.00644 -0.00001 -0.00015 -0.00011 -0.00026 -0.00670 D11 1.90415 -0.00002 -0.00021 -0.00013 -0.00034 1.90381 D12 -1.94773 0.00000 -0.00007 -0.00007 -0.00014 -1.94787 Item Value Threshold Converged? Maximum Force 0.000124 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.001192 0.000060 NO RMS Displacement 0.000458 0.000040 NO Predicted change in Energy=-4.743031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.524654 -0.549189 -0.008637 2 13 0 1.033830 2.012190 0.013983 3 35 0 1.055594 -0.589323 0.005593 4 17 0 -1.384429 1.860234 0.015073 5 17 0 1.707233 2.748530 -1.926169 6 17 0 -2.287902 -1.232768 -1.930882 7 17 0 -2.300152 -1.260238 1.899377 8 35 0 1.800076 2.847908 2.057583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620361 0.000000 3 Br 2.580600 2.601617 0.000000 4 Cl 2.413616 2.423029 3.457475 0.000000 5 Cl 4.999697 2.181710 3.911215 3.757109 0.000000 6 Cl 2.178268 5.034497 3.917005 3.764262 5.640201 7 Cl 2.178877 5.037750 3.911211 3.758523 6.838432 8 Br 5.182988 2.337062 4.071789 3.910041 3.986072 6 7 8 6 Cl 0.000000 7 Cl 3.830378 0.000000 8 Br 7.019354 5.806355 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131481 -0.241515 -0.244679 2 13 0 -1.403099 0.540291 -0.194295 3 35 0 0.422777 0.225282 1.632001 4 17 0 0.329121 0.064899 -1.820482 5 17 0 -1.946972 2.649457 -0.318707 6 17 0 3.552618 1.401144 -0.408679 7 17 0 2.733193 -2.335415 -0.212555 8 35 0 -2.960614 -1.200868 -0.128177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198250 0.2452341 0.2148884 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 138.8044611529 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\qloisomer2optimisation.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) = -90.4677134628 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 13 -0.000046866 0.000143749 -0.000004518 2 13 0.000100664 -0.000074556 -0.000004347 3 35 0.000064232 0.000072042 0.000012977 4 17 -0.000101844 -0.000144327 0.000011427 5 17 -0.000003880 0.000000669 -0.000013151 6 17 0.000000538 0.000000504 -0.000014063 7 17 -0.000006352 -0.000001399 0.000010090 8 35 -0.000006493 0.000003318 0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144327 RMS 0.000057733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139759 RMS 0.000034267 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= -8.72D-08 DEPred=-4.74D-08 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.40D-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 --- 0.02921 0.04241 0.05116 0.06965 0.09121 Eigenvalues --- 0.09699 0.15838 0.17086 0.17088 0.17532 Eigenvalues --- 0.18035 0.18156 0.19208 0.20645 0.21013 Eigenvalues --- 0.22718 1.09960 2.27219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.06614291D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79477 -0.83299 -0.04041 0.08516 -0.00653 Iteration 1 RMS(Cart)= 0.00043911 RMS(Int)= 0.00000010 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 4.87663 0.00007 0.00025 0.00005 0.00030 4.87692 R2 4.56107 -0.00014 -0.00001 -0.00008 -0.00009 4.56098 R3 4.11633 0.00001 0.00005 0.00000 0.00004 4.11637 R4 4.11748 0.00001 0.00002 -0.00001 0.00001 4.11749 R5 4.91634 -0.00008 -0.00001 -0.00013 -0.00014 4.91620 R6 4.57886 0.00009 0.00020 0.00007 0.00026 4.57913 R7 4.12283 0.00001 0.00003 0.00000 0.00003 4.12287 R8 4.41641 0.00000 0.00000 -0.00002 -0.00002 4.41639 A1 1.52816 0.00001 -0.00002 0.00001 0.00000 1.52816 A2 1.92872 0.00000 -0.00027 -0.00005 -0.00032 1.92840 A3 1.92406 0.00000 -0.00014 0.00001 -0.00013 1.92393 A4 1.92016 -0.00001 0.00010 -0.00002 0.00008 1.92024 A5 1.91542 -0.00001 0.00019 0.00002 0.00020 1.91562 A6 2.14795 0.00001 0.00010 0.00002 0.00013 2.14808 A7 1.51641 0.00000 0.00000 0.00002 0.00002 1.51643 A8 1.90926 0.00000 -0.00008 0.00003 -0.00005 1.90921 A9 1.93655 0.00000 -0.00011 0.00003 -0.00008 1.93647 A10 1.90669 -0.00001 0.00025 0.00000 0.00025 1.90694 A11 1.92757 -0.00001 0.00009 -0.00005 0.00004 1.92761 A12 2.16003 0.00001 -0.00010 -0.00002 -0.00012 2.15991 A13 1.54690 -0.00001 0.00000 -0.00001 -0.00001 1.54689 A14 1.69167 0.00000 0.00001 -0.00003 -0.00002 1.69166 D1 -0.00624 -0.00001 -0.00018 -0.00012 -0.00030 -0.00654 D2 1.92195 -0.00001 -0.00010 -0.00015 -0.00025 1.92171 D3 -1.92893 -0.00001 -0.00036 -0.00015 -0.00050 -1.92944 D4 0.00675 0.00001 0.00019 0.00013 0.00033 0.00707 D5 -1.92980 0.00001 0.00048 0.00018 0.00066 -1.92915 D6 1.93789 0.00001 0.00005 0.00015 0.00020 1.93809 D7 0.00622 0.00001 0.00018 0.00012 0.00030 0.00652 D8 -1.90172 0.00002 -0.00008 0.00011 0.00003 -1.90169 D9 1.93854 -0.00001 0.00027 0.00008 0.00034 1.93888 D10 -0.00670 -0.00001 -0.00019 -0.00013 -0.00032 -0.00702 D11 1.90381 -0.00001 -0.00026 -0.00009 -0.00035 1.90345 D12 -1.94787 -0.00001 -0.00008 -0.00017 -0.00025 -1.94812 Item Value Threshold Converged? Maximum Force 0.000140 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.001041 0.000060 NO RMS Displacement 0.000439 0.000040 NO Predicted change in Energy=-3.972591D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.524929 -0.549034 -0.008526 2 13 0 1.033712 2.012249 0.013928 3 35 0 1.055475 -0.589189 0.005941 4 17 0 -1.384690 1.860335 0.015554 5 17 0 1.707244 2.748192 -1.926350 6 17 0 -2.287369 -1.232529 -1.931147 7 17 0 -2.300350 -1.260789 1.899265 8 35 0 1.800500 2.848108 2.057256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620403 0.000000 3 Br 2.580757 2.601541 0.000000 4 Cl 2.413567 2.423169 3.457552 0.000000 5 Cl 4.999669 2.181728 3.911095 3.757571 0.000000 6 Cl 2.178292 5.034033 3.916734 3.764343 5.639424 7 Cl 2.178884 5.038179 3.911174 3.758752 6.838719 8 Br 5.183290 2.337052 4.071604 3.910202 3.985949 6 7 8 6 Cl 0.000000 7 Cl 3.830538 0.000000 8 Br 7.019233 5.807320 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131608 -0.241464 -0.244960 2 13 0 -1.403041 0.540211 -0.194421 3 35 0 0.422683 0.224842 1.631856 4 17 0 0.329203 0.064546 -1.820712 5 17 0 -1.946873 2.649436 -0.318327 6 17 0 3.552087 1.401860 -0.408306 7 17 0 2.733999 -2.335170 -0.212443 8 35 0 -2.960810 -1.200703 -0.128189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198508 0.2452243 0.2148810 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 138.8028169090 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\qloisomer2optimisation.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) = -90.4677135343 A.U. after 5 cycles NFock= 5 Conv=0.95D-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 13 -0.000026953 0.000131581 -0.000008348 2 13 0.000105917 -0.000082620 -0.000005401 3 35 0.000052998 0.000074816 0.000012660 4 17 -0.000091571 -0.000143178 0.000007998 5 17 -0.000014374 0.000001686 -0.000010779 6 17 -0.000005268 0.000005259 -0.000006812 7 17 -0.000010212 0.000004527 0.000004953 8 35 -0.000010537 0.000007929 0.000005730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143178 RMS 0.000055709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141832 RMS 0.000034515 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= -7.16D-08 DEPred=-3.97D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.39D-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 --- 0.01598 0.04201 0.05176 0.06728 0.09098 Eigenvalues --- 0.09607 0.16444 0.17086 0.17088 0.17697 Eigenvalues --- 0.18058 0.18161 0.18755 0.20584 0.20931 Eigenvalues --- 0.27613 0.94500 2.09579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.94143852D-08. DidBck=F Rises=F RFO-DIIS coefs: 6.59798 -8.63662 2.47525 0.89004 -0.32666 Iteration 1 RMS(Cart)= 0.00138695 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.87692 0.00006 0.00059 0.00028 0.00087 4.87779 R2 4.56098 -0.00014 -0.00063 -0.00011 -0.00074 4.56024 R3 4.11637 0.00001 0.00017 -0.00008 0.00010 4.11647 R4 4.11749 0.00001 0.00009 -0.00008 0.00001 4.11751 R5 4.91620 -0.00008 -0.00080 0.00003 -0.00076 4.91544 R6 4.57913 0.00008 0.00049 0.00009 0.00058 4.57970 R7 4.12287 0.00001 0.00015 -0.00007 0.00007 4.12294 R8 4.41639 0.00000 -0.00005 0.00009 0.00005 4.41644 A1 1.52816 0.00001 0.00001 -0.00003 -0.00002 1.52814 A2 1.92840 0.00001 -0.00056 -0.00004 -0.00060 1.92781 A3 1.92393 0.00001 -0.00007 -0.00003 -0.00009 1.92384 A4 1.92024 -0.00002 -0.00002 -0.00001 -0.00003 1.92021 A5 1.91562 -0.00002 0.00031 0.00000 0.00032 1.91594 A6 2.14808 0.00000 0.00025 0.00007 0.00032 2.14840 A7 1.51643 0.00000 0.00008 -0.00002 0.00006 1.51649 A8 1.90921 0.00001 0.00012 -0.00002 0.00011 1.90932 A9 1.93647 0.00001 0.00007 0.00000 0.00007 1.93654 A10 1.90694 -0.00002 0.00030 -0.00009 0.00021 1.90715 A11 1.92761 -0.00002 -0.00019 -0.00006 -0.00026 1.92735 A12 2.15991 0.00002 -0.00026 0.00013 -0.00013 2.15978 A13 1.54689 -0.00001 -0.00004 -0.00001 -0.00005 1.54683 A14 1.69166 0.00000 -0.00006 0.00006 0.00000 1.69166 D1 -0.00654 -0.00001 -0.00092 -0.00015 -0.00108 -0.00762 D2 1.92171 -0.00002 -0.00099 -0.00018 -0.00117 1.92053 D3 -1.92944 0.00001 -0.00125 -0.00014 -0.00140 -1.93084 D4 0.00707 0.00001 0.00100 0.00017 0.00116 0.00824 D5 -1.92915 -0.00001 0.00159 0.00022 0.00181 -1.92733 D6 1.93809 0.00002 0.00096 0.00013 0.00108 1.93918 D7 0.00652 0.00001 0.00092 0.00015 0.00107 0.00759 D8 -1.90169 0.00003 0.00056 0.00025 0.00082 -1.90088 D9 1.93888 -0.00002 0.00075 0.00008 0.00082 1.93970 D10 -0.00702 -0.00001 -0.00099 -0.00017 -0.00116 -0.00818 D11 1.90345 0.00000 -0.00081 -0.00020 -0.00101 1.90245 D12 -1.94812 -0.00002 -0.00108 -0.00016 -0.00123 -1.94935 Item Value Threshold Converged? Maximum Force 0.000142 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.003149 0.000060 NO RMS Displacement 0.001387 0.000040 NO Predicted change in Energy=-2.097304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525343 -0.548747 -0.008219 2 13 0 1.033754 2.011994 0.013818 3 35 0 1.055511 -0.589045 0.007228 4 17 0 -1.384960 1.860209 0.017220 5 17 0 1.706404 2.747119 -1.927119 6 17 0 -2.285863 -1.231164 -1.932042 7 17 0 -2.301359 -1.262142 1.898723 8 35 0 1.801452 2.849120 2.056313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620339 0.000000 3 Br 2.581215 2.601138 0.000000 4 Cl 2.413177 2.423474 3.457578 0.000000 5 Cl 4.998910 2.181766 3.910927 3.758137 0.000000 6 Cl 2.178342 5.032325 3.916359 3.764018 5.636040 7 Cl 2.178890 5.039425 3.911443 3.758845 6.839108 8 Br 5.184145 2.337077 4.071383 3.910124 3.985871 6 7 8 6 Cl 0.000000 7 Cl 3.830921 0.000000 8 Br 7.018678 5.810367 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131843 -0.241373 -0.245432 2 13 0 -1.402782 0.540074 -0.194144 3 35 0 0.422364 0.223349 1.631904 4 17 0 0.329318 0.063284 -1.820714 5 17 0 -1.945676 2.649598 -0.317725 6 17 0 3.550240 1.403909 -0.407836 7 17 0 2.736358 -2.334468 -0.212653 8 35 0 -2.961560 -1.199995 -0.128582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198939 0.2452043 0.2148731 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 138.8030302168 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000146 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) = -90.4677138078 A.U. after 6 cycles NFock= 6 Conv=0.61D-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 13 0.000001311 0.000101269 -0.000017113 2 13 0.000110214 -0.000068905 0.000004738 3 35 0.000030326 0.000063324 0.000010967 4 17 -0.000079108 -0.000118256 -0.000000818 5 17 -0.000026064 -0.000000605 -0.000004548 6 17 -0.000012252 0.000005741 0.000008999 7 17 -0.000011754 0.000008321 -0.000005609 8 35 -0.000012672 0.000009112 0.000003385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118256 RMS 0.000047530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119054 RMS 0.000031554 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= -2.73D-07 DEPred=-2.10D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.43D-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 --- 0.00574 0.04248 0.05368 0.06695 0.09104 Eigenvalues --- 0.09681 0.16091 0.16882 0.17087 0.17090 Eigenvalues --- 0.17727 0.18138 0.18192 0.20593 0.21056 Eigenvalues --- 0.33322 0.67920 1.95539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.80479511D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.10871 -6.53721 2.88810 1.43615 -0.89576 Iteration 1 RMS(Cart)= 0.00314132 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.87779 0.00004 0.00169 -0.00008 0.00161 4.87940 R2 4.56024 -0.00012 -0.00168 -0.00011 -0.00179 4.55845 R3 4.11647 -0.00001 0.00004 -0.00002 0.00003 4.11650 R4 4.11751 0.00000 -0.00011 -0.00001 -0.00012 4.11738 R5 4.91544 -0.00006 -0.00181 -0.00028 -0.00209 4.91335 R6 4.57970 0.00006 0.00115 0.00008 0.00123 4.58094 R7 4.12294 0.00000 0.00002 -0.00001 0.00000 4.12294 R8 4.41644 0.00000 0.00013 -0.00011 0.00003 4.41646 A1 1.52814 0.00001 -0.00004 -0.00003 -0.00007 1.52807 A2 1.92781 0.00003 -0.00076 0.00005 -0.00070 1.92710 A3 1.92384 0.00002 0.00020 -0.00002 0.00017 1.92401 A4 1.92021 -0.00001 -0.00038 0.00012 -0.00025 1.91996 A5 1.91594 -0.00002 0.00029 0.00009 0.00038 1.91632 A6 2.14840 -0.00001 0.00050 -0.00016 0.00034 2.14874 A7 1.51649 -0.00001 0.00014 -0.00002 0.00011 1.51661 A8 1.90932 0.00001 0.00054 -0.00003 0.00051 1.90983 A9 1.93654 0.00002 0.00055 0.00005 0.00059 1.93714 A10 1.90715 -0.00004 -0.00017 -0.00011 -0.00028 1.90687 A11 1.92735 -0.00002 -0.00092 0.00008 -0.00083 1.92652 A12 2.15978 0.00002 -0.00009 0.00002 -0.00007 2.15972 A13 1.54683 0.00000 -0.00011 0.00006 -0.00005 1.54678 A14 1.69166 0.00000 -0.00002 -0.00001 -0.00004 1.69162 D1 -0.00762 0.00000 -0.00229 -0.00012 -0.00241 -0.01003 D2 1.92053 -0.00001 -0.00278 0.00001 -0.00277 1.91776 D3 -1.93084 0.00001 -0.00261 -0.00020 -0.00281 -1.93364 D4 0.00824 0.00000 0.00247 0.00012 0.00260 0.01083 D5 -1.92733 -0.00003 0.00334 0.00006 0.00340 -1.92393 D6 1.93918 0.00002 0.00269 0.00010 0.00279 1.94197 D7 0.00759 0.00000 0.00228 0.00011 0.00239 0.00999 D8 -1.90088 0.00005 0.00238 0.00024 0.00262 -1.89826 D9 1.93970 -0.00002 0.00140 0.00020 0.00160 1.94130 D10 -0.00818 0.00000 -0.00246 -0.00012 -0.00259 -0.01076 D11 1.90245 0.00001 -0.00185 -0.00017 -0.00202 1.90043 D12 -1.94935 -0.00002 -0.00303 -0.00017 -0.00320 -1.95255 Item Value Threshold Converged? Maximum Force 0.000119 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.006907 0.000060 NO RMS Displacement 0.003141 0.000040 NO Predicted change in Energy=-1.004779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525717 -0.548363 -0.007692 2 13 0 1.034374 2.010997 0.013759 3 35 0 1.055969 -0.588942 0.010221 4 17 0 -1.385009 1.859589 0.020875 5 17 0 1.703667 2.744837 -1.928826 6 17 0 -2.282986 -1.227821 -1.933860 7 17 0 -2.303994 -1.264740 1.897137 8 35 0 1.803291 2.851787 2.054306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620062 0.000000 3 Br 2.582067 2.600031 0.000000 4 Cl 2.412229 2.424127 3.457426 0.000000 5 Cl 4.996483 2.181768 3.910691 3.758313 0.000000 6 Cl 2.178358 5.028721 3.916150 3.762905 5.628094 7 Cl 2.178826 5.042050 3.912353 3.758501 6.839302 8 Br 5.186054 2.337091 4.071289 3.909547 3.985813 6 7 8 6 Cl 0.000000 7 Cl 3.831232 0.000000 8 Br 7.017573 5.817241 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.132198 -0.241142 -0.245951 2 13 0 -1.402227 0.539795 -0.192758 3 35 0 0.421621 0.219912 1.632459 4 17 0 0.329428 0.060587 -1.820063 5 17 0 -1.942227 2.650028 -0.316967 6 17 0 3.546344 1.407909 -0.407395 7 17 0 2.741439 -2.332809 -0.213769 8 35 0 -2.963460 -1.198187 -0.129816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200097 0.2451520 0.2148647 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 138.8091731758 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000342 0.000052 -0.000056 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) = -90.4677142161 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 13 0.000022557 0.000068043 -0.000028510 2 13 0.000078109 -0.000001079 0.000031340 3 35 0.000003482 0.000010049 0.000006647 4 17 -0.000057385 -0.000060292 -0.000014943 5 17 -0.000022106 -0.000006963 -0.000008315 6 17 -0.000016564 -0.000010379 0.000014437 7 17 -0.000006607 -0.000001851 -0.000003046 8 35 -0.000001487 0.000002473 0.000002390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078109 RMS 0.000030008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056758 RMS 0.000019879 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=-1.00D-07 R= 4.06D+00 Trust test= 4.06D+00 RLast= 9.88D-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 --- 0.00511 0.04332 0.05272 0.06618 0.09143 Eigenvalues --- 0.09660 0.13745 0.17071 0.17088 0.17091 Eigenvalues --- 0.17721 0.18151 0.18343 0.20487 0.20815 Eigenvalues --- 0.27396 0.63129 1.93175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.16773686D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42789 -0.97988 0.80840 -0.28433 0.02791 Iteration 1 RMS(Cart)= 0.00079108 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 4.87940 0.00001 0.00028 0.00014 0.00042 4.87982 R2 4.55845 -0.00006 -0.00039 -0.00006 -0.00045 4.55800 R3 4.11650 0.00000 -0.00003 0.00002 -0.00001 4.11649 R4 4.11738 0.00000 -0.00005 0.00004 -0.00002 4.11737 R5 4.91335 -0.00001 -0.00051 0.00001 -0.00051 4.91284 R6 4.58094 0.00005 0.00027 0.00008 0.00035 4.58128 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 1.52807 0.00001 -0.00002 0.00001 -0.00001 1.52806 A2 1.92710 0.00003 -0.00004 0.00005 0.00001 1.92711 A3 1.92401 0.00000 0.00010 -0.00006 0.00003 1.92404 A4 1.91996 0.00001 -0.00007 0.00009 0.00001 1.91997 A5 1.91632 0.00000 0.00003 0.00003 0.00006 1.91638 A6 2.14874 -0.00003 0.00000 -0.00008 -0.00008 2.14866 A7 1.51661 -0.00001 0.00002 0.00001 0.00003 1.51664 A8 1.90983 0.00000 0.00015 -0.00007 0.00008 1.90992 A9 1.93714 0.00001 0.00020 0.00000 0.00020 1.93733 A10 1.90687 -0.00004 -0.00018 -0.00015 -0.00033 1.90654 A11 1.92652 0.00001 -0.00021 0.00005 -0.00015 1.92637 A12 2.15972 0.00002 0.00001 0.00012 0.00013 2.15985 A13 1.54678 0.00000 0.00000 -0.00002 -0.00002 1.54677 A14 1.69162 0.00000 -0.00002 0.00000 -0.00002 1.69160 D1 -0.01003 0.00000 -0.00051 -0.00007 -0.00058 -0.01061 D2 1.91776 0.00002 -0.00060 0.00003 -0.00057 1.91719 D3 -1.93364 0.00000 -0.00055 -0.00010 -0.00064 -1.93429 D4 0.01083 0.00000 0.00055 0.00008 0.00062 0.01146 D5 -1.92393 -0.00003 0.00060 0.00001 0.00061 -1.92332 D6 1.94197 0.00000 0.00065 0.00001 0.00066 1.94263 D7 0.00999 0.00000 0.00050 0.00007 0.00057 0.01056 D8 -1.89826 0.00004 0.00068 0.00023 0.00091 -1.89734 D9 1.94130 0.00000 0.00031 0.00013 0.00044 1.94174 D10 -0.01076 0.00000 -0.00054 -0.00008 -0.00062 -0.01139 D11 1.90043 -0.00001 -0.00039 -0.00015 -0.00054 1.89988 D12 -1.95255 0.00000 -0.00075 -0.00008 -0.00083 -1.95337 Item Value Threshold Converged? Maximum Force 0.000057 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.001769 0.000060 NO RMS Displacement 0.000791 0.000040 NO Predicted change in Energy=-2.566485D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525721 -0.548248 -0.007674 2 13 0 1.034641 2.010748 0.013867 3 35 0 1.056180 -0.588926 0.011022 4 17 0 -1.384931 1.859452 0.021692 5 17 0 1.702731 2.744220 -1.929270 6 17 0 -2.282440 -1.227095 -1.934268 7 17 0 -2.304674 -1.265309 1.896610 8 35 0 1.803810 2.852501 2.053943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.619997 0.000000 3 Br 2.582289 2.599764 0.000000 4 Cl 2.411991 2.424310 3.457411 0.000000 5 Cl 4.995576 2.181766 3.910578 3.758021 0.000000 6 Cl 2.178353 5.028109 3.916349 3.762721 5.626096 7 Cl 2.178816 5.042648 3.912579 3.758374 6.839077 8 Br 5.186630 2.337109 4.071351 3.909509 3.985966 6 7 8 6 Cl 0.000000 7 Cl 3.831133 0.000000 8 Br 7.017575 5.819000 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.132238 -0.241078 -0.246038 2 13 0 -1.402133 0.539760 -0.192311 3 35 0 0.421382 0.218903 1.632686 4 17 0 0.329440 0.060134 -1.819853 5 17 0 -1.940945 2.650279 -0.316785 6 17 0 3.545675 1.408600 -0.407217 7 17 0 2.742542 -2.332432 -0.214253 8 35 0 -2.964110 -1.197610 -0.130218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200417 0.2451292 0.2148590 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 138.8104583149 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000018 0.000022 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) = -90.4677142820 A.U. after 6 cycles NFock= 6 Conv=0.33D-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 13 0.000022290 0.000060891 -0.000025614 2 13 0.000063400 0.000017361 0.000036951 3 35 -0.000005087 -0.000002835 0.000004906 4 17 -0.000050842 -0.000049291 -0.000015469 5 17 -0.000014407 -0.000006766 -0.000008061 6 17 -0.000012985 -0.000013208 0.000011478 7 17 -0.000002973 -0.000004336 -0.000000177 8 35 0.000000603 -0.000001816 -0.000004014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063400 RMS 0.000026378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047028 RMS 0.000016446 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= -6.59D-08 DEPred=-2.57D-08 R= 2.57D+00 Trust test= 2.57D+00 RLast= 2.44D-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 --- 0.00518 0.04370 0.05066 0.06272 0.08459 Eigenvalues --- 0.09320 0.10197 0.14476 0.17087 0.17089 Eigenvalues --- 0.17455 0.17775 0.18155 0.19059 0.20186 Eigenvalues --- 0.20723 0.60654 1.87772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.06843560D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.02218 -3.39858 -0.52833 2.40794 -1.50321 Iteration 1 RMS(Cart)= 0.00066448 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.87982 0.00000 0.00032 -0.00008 0.00024 4.88006 R2 4.55800 -0.00004 -0.00016 -0.00018 -0.00034 4.55767 R3 4.11649 0.00000 -0.00006 0.00002 -0.00003 4.11646 R4 4.11737 0.00000 0.00000 0.00004 0.00004 4.11741 R5 4.91284 0.00000 -0.00027 -0.00011 -0.00038 4.91247 R6 4.58128 0.00005 0.00046 -0.00011 0.00035 4.58164 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 1.52806 0.00001 0.00002 -0.00005 -0.00003 1.52803 A2 1.92711 0.00002 0.00036 0.00004 0.00040 1.92752 A3 1.92404 0.00000 -0.00008 -0.00005 -0.00013 1.92391 A4 1.91997 0.00002 0.00029 0.00008 0.00037 1.92034 A5 1.91638 0.00000 0.00006 0.00002 0.00008 1.91647 A6 2.14866 -0.00003 -0.00048 -0.00004 -0.00052 2.14814 A7 1.51664 -0.00001 0.00002 -0.00006 -0.00003 1.51660 A8 1.90992 -0.00001 -0.00011 -0.00002 -0.00013 1.90978 A9 1.93733 0.00000 0.00018 -0.00001 0.00017 1.93751 A10 1.90654 -0.00003 -0.00072 -0.00004 -0.00077 1.90578 A11 1.92637 0.00002 0.00015 0.00008 0.00023 1.92660 A12 2.15985 0.00002 0.00035 0.00002 0.00037 2.16021 A13 1.54677 0.00000 0.00000 0.00004 0.00004 1.54681 A14 1.69160 0.00000 -0.00006 0.00007 0.00001 1.69162 D1 -0.01061 0.00000 -0.00032 0.00000 -0.00032 -0.01093 D2 1.91719 0.00002 0.00003 0.00007 0.00009 1.91729 D3 -1.93429 0.00000 -0.00038 -0.00001 -0.00039 -1.93468 D4 0.01146 0.00000 0.00034 0.00000 0.00035 0.01180 D5 -1.92332 -0.00003 -0.00008 -0.00003 -0.00011 -1.92342 D6 1.94263 -0.00001 0.00027 -0.00007 0.00021 1.94283 D7 0.01056 0.00000 0.00032 0.00000 0.00032 0.01088 D8 -1.89734 0.00003 0.00109 0.00007 0.00115 -1.89619 D9 1.94174 0.00001 0.00050 0.00007 0.00057 1.94231 D10 -0.01139 0.00000 -0.00034 0.00000 -0.00035 -0.01173 D11 1.89988 -0.00001 -0.00050 -0.00005 -0.00055 1.89933 D12 -1.95337 0.00000 -0.00056 0.00002 -0.00054 -1.95392 Item Value Threshold Converged? Maximum Force 0.000047 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.001998 0.000060 NO RMS Displacement 0.000665 0.000040 NO Predicted change in Energy=-1.339784D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525647 -0.548020 -0.007971 2 13 0 1.034998 2.010724 0.014294 3 35 0 1.056375 -0.588751 0.011725 4 17 0 -1.384766 1.859490 0.021979 5 17 0 1.701674 2.743663 -1.929535 6 17 0 -2.282459 -1.227108 -1.934423 7 17 0 -2.305101 -1.265660 1.895913 8 35 0 1.804522 2.853006 2.053938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620024 0.000000 3 Br 2.582418 2.599565 0.000000 4 Cl 2.411814 2.424497 3.457334 0.000000 5 Cl 4.994315 2.181771 3.910228 3.757164 0.000000 6 Cl 2.178335 5.028576 3.916989 3.763037 5.624977 7 Cl 2.178837 5.042961 3.912530 3.758352 6.838346 8 Br 5.187337 2.337040 4.071370 3.909922 3.986300 6 7 8 6 Cl 0.000000 7 Cl 3.830597 0.000000 8 Br 7.018388 5.820428 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.132196 -0.240935 -0.246136 2 13 0 -1.402234 0.539730 -0.191934 3 35 0 0.421036 0.217701 1.632818 4 17 0 0.329479 0.060509 -1.819727 5 17 0 -1.939243 2.650714 -0.316390 6 17 0 3.546092 1.408401 -0.406560 7 17 0 2.743019 -2.332168 -0.215007 8 35 0 -2.964990 -1.196874 -0.130659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201244 0.2450860 0.2148415 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 138.8108682953 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 0.000032 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) = -90.4677143757 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 13 0.000013294 0.000047644 -0.000007802 2 13 0.000038288 0.000019120 0.000012133 3 35 -0.000008855 -0.000016535 0.000001277 4 17 -0.000047865 -0.000044640 -0.000008401 5 17 0.000001211 -0.000000298 -0.000003872 6 17 -0.000001532 -0.000006287 -0.000000034 7 17 0.000002004 -0.000000362 0.000005624 8 35 0.000003455 0.000001358 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047865 RMS 0.000019689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043256 RMS 0.000011441 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= -9.38D-08 DEPred=-1.34D-08 R= 7.00D+00 Trust test= 7.00D+00 RLast= 2.19D-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 --- 0.00534 0.03484 0.04279 0.05151 0.07406 Eigenvalues --- 0.09260 0.09782 0.11441 0.17087 0.17090 Eigenvalues --- 0.17457 0.17754 0.18155 0.19400 0.19953 Eigenvalues --- 0.20673 0.59443 1.82818 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: 1.28520 0.11375 -0.68440 0.64056 -0.35511 Iteration 1 RMS(Cart)= 0.00017134 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88006 -0.00001 0.00009 -0.00001 0.00008 4.88014 R2 4.55767 -0.00004 -0.00002 -0.00002 -0.00005 4.55762 R3 4.11646 0.00000 0.00001 0.00000 0.00001 4.11647 R4 4.11741 0.00000 0.00004 0.00001 0.00005 4.11745 R5 4.91247 0.00001 0.00002 -0.00001 0.00001 4.91248 R6 4.58164 0.00004 0.00009 0.00003 0.00012 4.58176 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 1.52803 0.00001 0.00000 0.00001 0.00001 1.52804 A2 1.92752 0.00000 0.00011 0.00002 0.00012 1.92764 A3 1.92391 -0.00001 -0.00011 -0.00002 -0.00013 1.92379 A4 1.92034 0.00000 0.00017 0.00001 0.00018 1.92052 A5 1.91647 0.00000 0.00005 -0.00002 0.00003 1.91650 A6 2.14814 0.00000 -0.00016 0.00001 -0.00016 2.14798 A7 1.51660 -0.00001 -0.00001 0.00000 -0.00001 1.51660 A8 1.90978 0.00000 -0.00011 0.00002 -0.00009 1.90969 A9 1.93751 0.00000 -0.00002 0.00001 0.00000 1.93750 A10 1.90578 0.00000 -0.00020 0.00000 -0.00020 1.90558 A11 1.92660 0.00001 0.00015 0.00003 0.00018 1.92678 A12 2.16021 0.00000 0.00013 -0.00005 0.00009 2.16030 A13 1.54681 0.00000 0.00000 0.00000 0.00000 1.54680 A14 1.69162 0.00000 0.00001 -0.00001 0.00000 1.69161 D1 -0.01093 0.00000 -0.00002 0.00001 -0.00001 -0.01094 D2 1.91729 0.00001 0.00018 0.00002 0.00020 1.91748 D3 -1.93468 0.00000 -0.00006 0.00002 -0.00004 -1.93472 D4 0.01180 0.00000 0.00002 -0.00001 0.00001 0.01182 D5 -1.92342 -0.00001 -0.00011 -0.00003 -0.00014 -1.92357 D6 1.94283 -0.00001 -0.00009 -0.00003 -0.00012 1.94272 D7 0.01088 0.00000 0.00002 -0.00001 0.00001 0.01089 D8 -1.89619 0.00000 0.00024 -0.00001 0.00023 -1.89596 D9 1.94231 0.00001 0.00018 0.00003 0.00020 1.94252 D10 -0.01173 0.00000 -0.00002 0.00001 -0.00001 -0.01174 D11 1.89933 0.00000 -0.00016 0.00003 -0.00013 1.89920 D12 -1.95392 0.00001 -0.00001 -0.00001 -0.00002 -1.95394 Item Value Threshold Converged? Maximum Force 0.000043 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000472 0.000060 NO RMS Displacement 0.000171 0.000040 NO Predicted change in Energy=-6.260422D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525669 -0.547920 -0.008110 2 13 0 1.035035 2.010796 0.014447 3 35 0 1.056390 -0.588686 0.011848 4 17 0 -1.384794 1.859565 0.021910 5 17 0 1.701496 2.743562 -1.929540 6 17 0 -2.282556 -1.227318 -1.934431 7 17 0 -2.305078 -1.265696 1.895772 8 35 0 1.804772 2.853040 2.054025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620047 0.000000 3 Br 2.582458 2.599570 0.000000 4 Cl 2.411790 2.424562 3.457371 0.000000 5 Cl 4.994030 2.181788 3.910118 3.756966 0.000000 6 Cl 2.178342 5.028908 3.917195 3.763256 5.624996 7 Cl 2.178863 5.042929 3.912413 3.758396 6.838113 8 Br 5.187558 2.337038 4.071368 3.910219 3.986407 6 7 8 6 Cl 0.000000 7 Cl 3.830462 0.000000 8 Br 7.018785 5.820644 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.132190 -0.240889 -0.246218 2 13 0 -1.402273 0.539729 -0.191939 3 35 0 0.420953 0.217383 1.632809 4 17 0 0.329540 0.060793 -1.819804 5 17 0 -1.938834 2.650857 -0.316197 6 17 0 3.546441 1.408190 -0.406239 7 17 0 2.742938 -2.332173 -0.215197 8 35 0 -2.965250 -1.196676 -0.130739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201464 0.2450700 0.2148329 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 138.8096429238 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000010 0.000036 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) = -90.4677143912 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 13 0.000012800 0.000038558 -0.000000063 2 13 0.000036408 0.000014506 0.000003216 3 35 -0.000013241 -0.000013801 -0.000000311 4 17 -0.000043696 -0.000045813 -0.000005645 5 17 0.000002749 0.000001597 0.000000980 6 17 0.000002284 -0.000000658 -0.000000214 7 17 0.000002837 0.000003832 0.000003155 8 35 -0.000000141 0.000001778 -0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045813 RMS 0.000017861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040675 RMS 0.000010716 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= -1.55D-08 DEPred=-6.26D-09 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.25D-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 --- 0.00469 0.03228 0.04222 0.05101 0.06996 Eigenvalues --- 0.09160 0.09782 0.10443 0.17086 0.17087 Eigenvalues --- 0.17451 0.17768 0.18156 0.18569 0.20339 Eigenvalues --- 0.20650 0.57764 1.67366 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: 1.36139 -0.36081 -0.10071 0.12134 -0.02121 Iteration 1 RMS(Cart)= 0.00006605 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 4.88014 -0.00001 0.00002 -0.00001 0.00001 4.88015 R2 4.55762 -0.00004 -0.00001 -0.00002 -0.00003 4.55759 R3 4.11647 0.00000 0.00001 0.00000 0.00000 4.11647 R4 4.11745 0.00000 0.00002 0.00000 0.00002 4.11747 R5 4.91248 0.00001 0.00001 0.00000 0.00001 4.91249 R6 4.58176 0.00004 0.00004 0.00002 0.00006 4.58181 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 1.52804 0.00001 0.00000 0.00000 0.00001 1.52805 A2 1.92764 0.00000 0.00003 0.00001 0.00004 1.92768 A3 1.92379 -0.00001 -0.00005 -0.00002 -0.00007 1.92372 A4 1.92052 0.00000 0.00006 0.00000 0.00006 1.92057 A5 1.91650 -0.00001 0.00001 -0.00003 -0.00001 1.91649 A6 2.14798 0.00001 -0.00004 0.00003 -0.00002 2.14797 A7 1.51660 -0.00001 0.00000 -0.00001 -0.00001 1.51659 A8 1.90969 0.00000 -0.00003 0.00001 -0.00002 1.90967 A9 1.93750 0.00000 -0.00001 0.00000 0.00000 1.93750 A10 1.90558 0.00000 -0.00005 -0.00001 -0.00006 1.90552 A11 1.92678 0.00000 0.00006 0.00002 0.00008 1.92686 A12 2.16030 0.00000 0.00002 -0.00001 0.00000 2.16030 A13 1.54680 0.00000 0.00000 0.00000 0.00000 1.54681 A14 1.69161 0.00000 0.00000 0.00000 0.00000 1.69161 D1 -0.01094 0.00000 0.00000 0.00002 0.00002 -0.01092 D2 1.91748 0.00000 0.00007 0.00002 0.00009 1.91757 D3 -1.93472 0.00000 -0.00001 0.00005 0.00004 -1.93468 D4 0.01182 0.00000 0.00000 -0.00002 -0.00002 0.01179 D5 -1.92357 0.00000 -0.00004 -0.00004 -0.00008 -1.92364 D6 1.94272 0.00000 -0.00005 -0.00004 -0.00009 1.94262 D7 0.01089 0.00000 0.00000 -0.00002 -0.00002 0.01087 D8 -1.89596 0.00000 0.00005 0.00000 0.00004 -1.89591 D9 1.94252 0.00000 0.00006 0.00000 0.00006 1.94258 D10 -0.01174 0.00000 0.00000 0.00002 0.00002 -0.01172 D11 1.89920 0.00000 -0.00003 0.00003 0.00000 1.89920 D12 -1.95394 0.00000 0.00001 0.00002 0.00002 -1.95392 Item Value Threshold Converged? Maximum Force 0.000041 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000192 0.000060 NO RMS Displacement 0.000066 0.000040 NO Predicted change in Energy=-2.393733D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525687 -0.547896 -0.008169 2 13 0 1.035036 2.010817 0.014499 3 35 0 1.056376 -0.588671 0.011862 4 17 0 -1.384823 1.859572 0.021841 5 17 0 1.701477 2.743574 -1.929505 6 17 0 -2.282611 -1.227419 -1.934434 7 17 0 -2.305014 -1.265651 1.895765 8 35 0 1.804841 2.853017 2.054062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620059 0.000000 3 Br 2.582462 2.599577 0.000000 4 Cl 2.411772 2.424592 3.457376 0.000000 5 Cl 4.993986 2.181795 3.910105 3.756921 0.000000 6 Cl 2.178344 5.029045 3.917256 3.763316 5.625102 7 Cl 2.178873 5.042850 3.912331 3.758372 6.838022 8 Br 5.187622 2.337031 4.071363 3.910346 3.986410 6 7 8 6 Cl 0.000000 7 Cl 3.830454 0.000000 8 Br 7.018926 5.820601 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.132199 -0.240872 -0.246246 2 13 0 -1.402280 0.539730 -0.191948 3 35 0 0.420944 0.217293 1.632797 4 17 0 0.329593 0.060929 -1.819833 5 17 0 -1.938762 2.650890 -0.316130 6 17 0 3.546595 1.408099 -0.406120 7 17 0 2.742810 -2.332206 -0.215261 8 35 0 -2.965314 -1.196615 -0.130757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201540 0.2450660 0.2148307 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 138.8093163234 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 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) = -90.4677143972 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 13 0.000012631 0.000035324 0.000003400 2 13 0.000035206 0.000012184 -0.000001162 3 35 -0.000013352 -0.000012517 -0.000001277 4 17 -0.000041162 -0.000044321 -0.000004830 5 17 0.000002645 0.000001715 0.000002528 6 17 0.000003125 0.000000766 0.000000125 7 17 0.000002354 0.000004558 0.000001549 8 35 -0.000001447 0.000002291 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044321 RMS 0.000016943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039895 RMS 0.000010300 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= -5.94D-09 DEPred=-2.39D-09 R= 2.48D+00 Trust test= 2.48D+00 RLast= 2.39D-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 --- 0.00485 0.02895 0.04262 0.05014 0.06635 Eigenvalues --- 0.08356 0.09312 0.09920 0.15542 0.17087 Eigenvalues --- 0.17102 0.17481 0.17862 0.18156 0.19651 Eigenvalues --- 0.20665 0.47871 1.13359 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: 6.66665 -6.88370 1.11662 0.28781 -0.18738 Iteration 1 RMS(Cart)= 0.00024731 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 4.88015 -0.00001 0.00000 -0.00003 -0.00002 4.88012 R2 4.55759 -0.00004 -0.00018 -0.00002 -0.00020 4.55738 R3 4.11647 0.00000 0.00000 -0.00001 -0.00001 4.11646 R4 4.11747 0.00000 0.00004 -0.00001 0.00003 4.11751 R5 4.91249 0.00001 0.00000 0.00004 0.00004 4.91253 R6 4.58181 0.00004 0.00020 0.00000 0.00020 4.58202 R7 4.12300 0.00000 0.00003 -0.00001 0.00002 4.12302 R8 4.41635 0.00000 -0.00005 0.00004 0.00000 4.41635 A1 1.52805 0.00001 0.00003 0.00003 0.00006 1.52811 A2 1.92768 0.00000 0.00005 0.00002 0.00007 1.92775 A3 1.92372 0.00000 -0.00022 0.00000 -0.00021 1.92350 A4 1.92057 0.00000 0.00007 -0.00001 0.00006 1.92063 A5 1.91649 -0.00001 -0.00011 -0.00002 -0.00013 1.91636 A6 2.14797 0.00001 0.00014 -0.00001 0.00012 2.14809 A7 1.51659 -0.00001 -0.00005 0.00001 -0.00004 1.51655 A8 1.90967 0.00001 0.00004 0.00001 0.00006 1.90973 A9 1.93750 0.00000 0.00000 0.00000 0.00001 1.93751 A10 1.90552 0.00000 -0.00006 -0.00001 -0.00007 1.90544 A11 1.92686 0.00000 0.00018 0.00000 0.00018 1.92704 A12 2.16030 0.00000 -0.00010 0.00000 -0.00010 2.16020 A13 1.54681 0.00000 0.00001 -0.00002 -0.00001 1.54680 A14 1.69161 0.00000 0.00001 -0.00002 -0.00001 1.69161 D1 -0.01092 0.00000 0.00005 0.00007 0.00012 -0.01080 D2 1.91757 0.00000 0.00014 0.00007 0.00021 1.91779 D3 -1.93468 0.00000 0.00018 0.00007 0.00025 -1.93443 D4 0.01179 0.00000 -0.00006 -0.00007 -0.00013 0.01166 D5 -1.92364 0.00000 -0.00013 -0.00010 -0.00023 -1.92387 D6 1.94262 0.00000 -0.00029 -0.00006 -0.00035 1.94227 D7 0.01087 0.00000 -0.00005 -0.00007 -0.00012 0.01075 D8 -1.89591 0.00000 0.00002 -0.00006 -0.00003 -1.89595 D9 1.94258 0.00000 0.00012 -0.00007 0.00006 1.94263 D10 -0.01172 0.00000 0.00006 0.00007 0.00013 -0.01159 D11 1.89920 0.00000 0.00008 0.00009 0.00017 1.89937 D12 -1.95392 0.00000 0.00005 0.00006 0.00012 -1.95380 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000622 0.000060 NO RMS Displacement 0.000247 0.000040 NO Predicted change in Energy=-1.953781D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525736 -0.547881 -0.008316 2 13 0 1.035007 2.010790 0.014579 3 35 0 1.056311 -0.588720 0.011784 4 17 0 -1.384956 1.859485 0.021554 5 17 0 1.701563 2.743776 -1.929311 6 17 0 -2.282773 -1.227660 -1.934439 7 17 0 -2.304697 -1.265322 1.895906 8 35 0 1.804877 2.852876 2.054163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620046 0.000000 3 Br 2.582449 2.599599 0.000000 4 Cl 2.411664 2.424699 3.457396 0.000000 5 Cl 4.994066 2.181806 3.910208 3.756920 0.000000 6 Cl 2.178338 5.029304 3.917335 3.763303 5.625590 7 Cl 2.178890 5.042413 3.912043 3.758129 6.837783 8 Br 5.187673 2.337030 4.071393 3.910673 3.986308 6 7 8 6 Cl 0.000000 7 Cl 3.830594 0.000000 8 Br 7.019160 5.820069 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.132229 -0.240848 -0.246295 2 13 0 -1.402236 0.539753 -0.191945 3 35 0 0.421012 0.217217 1.632789 4 17 0 0.329827 0.061285 -1.819885 5 17 0 -1.938845 2.650896 -0.316059 6 17 0 3.546957 1.407853 -0.405928 7 17 0 2.742174 -2.332396 -0.215389 8 35 0 -2.965349 -1.196520 -0.130773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201596 0.2450653 0.2148312 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 138.8092310946 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000003 0.000029 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) = -90.4677144169 A.U. after 5 cycles NFock= 5 Conv=0.85D-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 13 0.000010963 0.000027073 0.000012428 2 13 0.000031505 0.000009422 -0.000006159 3 35 -0.000009616 -0.000006847 -0.000004537 4 17 -0.000029267 -0.000032400 -0.000003835 5 17 0.000000998 -0.000000438 0.000003499 6 17 0.000002789 0.000000115 0.000001282 7 17 -0.000001374 0.000001930 -0.000003186 8 35 -0.000005998 0.000001145 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032400 RMS 0.000013360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029414 RMS 0.000007793 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= -1.97D-08 DEPred=-1.95D-09 R= 1.01D+01 Trust test= 1.01D+01 RLast= 7.89D-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 --- 0.00450 0.02988 0.04247 0.05051 0.05768 Eigenvalues --- 0.07239 0.09250 0.09909 0.11514 0.17087 Eigenvalues --- 0.17095 0.17555 0.18036 0.18155 0.19246 Eigenvalues --- 0.20661 0.38406 0.95287 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: 1.92113 -1.63803 0.44058 0.34834 -0.07202 Iteration 1 RMS(Cart)= 0.00021690 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 4.88012 -0.00001 -0.00003 -0.00001 -0.00004 4.88008 R2 4.55738 -0.00003 -0.00018 -0.00002 -0.00020 4.55719 R3 4.11646 0.00000 -0.00002 0.00000 -0.00002 4.11644 R4 4.11751 0.00000 0.00001 0.00000 0.00000 4.11751 R5 4.91253 0.00001 0.00000 0.00003 0.00002 4.91255 R6 4.58202 0.00003 0.00014 0.00003 0.00016 4.58218 R7 4.12302 0.00000 0.00000 -0.00001 -0.00001 4.12301 R8 4.41635 0.00000 0.00000 -0.00001 -0.00001 4.41634 A1 1.52811 0.00001 0.00004 0.00001 0.00005 1.52815 A2 1.92775 0.00000 0.00003 -0.00001 0.00002 1.92777 A3 1.92350 0.00000 -0.00012 0.00001 -0.00011 1.92339 A4 1.92063 0.00000 -0.00001 0.00000 0.00000 1.92063 A5 1.91636 0.00000 -0.00011 0.00002 -0.00009 1.91627 A6 2.14809 0.00000 0.00013 -0.00002 0.00011 2.14820 A7 1.51655 -0.00001 -0.00003 -0.00001 -0.00004 1.51651 A8 1.90973 0.00000 0.00008 0.00000 0.00008 1.90981 A9 1.93751 0.00000 0.00002 0.00000 0.00002 1.93753 A10 1.90544 0.00000 -0.00003 0.00000 -0.00002 1.90542 A11 1.92704 -0.00001 0.00007 -0.00001 0.00006 1.92710 A12 2.16020 0.00000 -0.00010 0.00001 -0.00009 2.16012 A13 1.54680 0.00000 -0.00001 0.00000 0.00000 1.54679 A14 1.69161 0.00000 -0.00001 0.00001 0.00000 1.69161 D1 -0.01080 0.00000 0.00008 0.00005 0.00013 -0.01067 D2 1.91779 0.00000 0.00009 0.00006 0.00015 1.91793 D3 -1.93443 0.00000 0.00019 0.00003 0.00022 -1.93420 D4 0.01166 0.00000 -0.00008 -0.00006 -0.00014 0.01152 D5 -1.92387 0.00000 -0.00013 -0.00005 -0.00018 -1.92405 D6 1.94227 0.00000 -0.00021 -0.00004 -0.00025 1.94202 D7 0.01075 0.00000 -0.00008 -0.00005 -0.00013 0.01062 D8 -1.89595 0.00000 -0.00004 -0.00005 -0.00009 -1.89604 D9 1.94263 -0.00001 -0.00001 -0.00007 -0.00008 1.94255 D10 -0.01159 0.00000 0.00008 0.00006 0.00014 -0.01145 D11 1.89937 0.00000 0.00016 0.00006 0.00021 1.89958 D12 -1.95380 0.00000 0.00006 0.00006 0.00012 -1.95368 Item Value Threshold Converged? Maximum Force 0.000029 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000550 0.000060 NO RMS Displacement 0.000217 0.000040 NO Predicted change in Energy=-4.758965D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525757 -0.547888 -0.008384 2 13 0 1.035012 2.010738 0.014593 3 35 0 1.056266 -0.588785 0.011644 4 17 0 -1.385036 1.859379 0.021312 5 17 0 1.701692 2.743997 -1.929148 6 17 0 -2.282910 -1.227807 -1.934401 7 17 0 -2.304452 -1.265031 1.896061 8 35 0 1.804781 2.852740 2.054243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620033 0.000000 3 Br 2.582425 2.599612 0.000000 4 Cl 2.411559 2.424786 3.457391 0.000000 5 Cl 4.994224 2.181802 3.910331 3.756958 0.000000 6 Cl 2.178328 5.029450 3.917339 3.763204 5.626039 7 Cl 2.178892 5.042083 3.911874 3.757918 6.837669 8 Br 5.187599 2.337025 4.071434 3.910820 3.986208 6 7 8 6 Cl 0.000000 7 Cl 3.830703 0.000000 8 Br 7.019214 5.819523 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.132230 -0.240850 -0.246307 2 13 0 -1.402215 0.539777 -0.191910 3 35 0 0.421096 0.217321 1.632793 4 17 0 0.329989 0.061486 -1.819882 5 17 0 -1.939070 2.650848 -0.316118 6 17 0 3.547163 1.407665 -0.405915 7 17 0 2.741673 -2.332546 -0.215410 8 35 0 -2.965268 -1.196543 -0.130755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201553 0.2450704 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 138.8096918401 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -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) = -90.4677144265 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 13 0.000008559 0.000022317 0.000016328 2 13 0.000025464 0.000007807 -0.000007263 3 35 -0.000004247 -0.000003073 -0.000006139 4 17 -0.000020041 -0.000020719 -0.000003385 5 17 0.000000487 -0.000002359 0.000001699 6 17 0.000001509 -0.000002497 0.000000758 7 17 -0.000004232 -0.000001668 -0.000004447 8 35 -0.000007499 0.000000192 0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025464 RMS 0.000010464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018683 RMS 0.000006345 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= -9.57D-09 DEPred=-4.76D-09 R= 2.01D+00 Trust test= 2.01D+00 RLast= 6.64D-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 --- 0.00415 0.02853 0.04281 0.04528 0.05174 Eigenvalues --- 0.06899 0.09273 0.09849 0.10066 0.17087 Eigenvalues --- 0.17093 0.17592 0.18146 0.18189 0.19684 Eigenvalues --- 0.20652 0.32618 0.90040 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: 2.90329 -2.90445 0.77057 0.54184 -0.31124 Iteration 1 RMS(Cart)= 0.00024449 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 4.88008 0.00000 -0.00004 -0.00001 -0.00005 4.88002 R2 4.55719 -0.00002 -0.00018 -0.00001 -0.00019 4.55699 R3 4.11644 0.00000 -0.00002 0.00001 -0.00001 4.11643 R4 4.11751 0.00000 -0.00002 0.00001 -0.00001 4.11750 R5 4.91255 0.00000 0.00001 0.00004 0.00004 4.91260 R6 4.58218 0.00002 0.00014 0.00003 0.00016 4.58235 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 1.52815 0.00000 0.00003 0.00002 0.00005 1.52820 A2 1.92777 0.00000 0.00000 -0.00003 -0.00003 1.92775 A3 1.92339 0.00001 -0.00002 0.00000 -0.00002 1.92337 A4 1.92063 0.00000 -0.00002 0.00000 -0.00002 1.92061 A5 1.91627 0.00001 -0.00004 0.00002 -0.00002 1.91625 A6 2.14820 -0.00001 0.00004 -0.00001 0.00004 2.14824 A7 1.51651 0.00000 -0.00004 0.00000 -0.00004 1.51647 A8 1.90981 0.00000 0.00008 -0.00001 0.00007 1.90988 A9 1.93753 0.00000 0.00004 -0.00002 0.00002 1.93755 A10 1.90542 0.00000 -0.00002 0.00003 0.00001 1.90543 A11 1.92710 -0.00001 -0.00003 -0.00002 -0.00005 1.92705 A12 2.16012 0.00001 -0.00003 0.00002 -0.00001 2.16010 A13 1.54679 0.00000 0.00000 -0.00001 0.00000 1.54679 A14 1.69161 0.00000 0.00001 0.00000 0.00000 1.69161 D1 -0.01067 0.00000 0.00012 0.00006 0.00018 -0.01049 D2 1.91793 0.00000 0.00010 0.00007 0.00018 1.91811 D3 -1.93420 -0.00001 0.00015 0.00004 0.00019 -1.93402 D4 0.01152 0.00000 -0.00013 -0.00007 -0.00020 0.01133 D5 -1.92405 0.00000 -0.00014 -0.00004 -0.00018 -1.92424 D6 1.94202 0.00001 -0.00014 -0.00006 -0.00020 1.94182 D7 0.01062 0.00000 -0.00012 -0.00006 -0.00018 0.01044 D8 -1.89604 0.00000 -0.00009 -0.00010 -0.00018 -1.89622 D9 1.94255 -0.00001 -0.00016 -0.00009 -0.00025 1.94230 D10 -0.01145 0.00000 0.00013 0.00007 0.00020 -0.01126 D11 1.89958 0.00000 0.00019 0.00006 0.00025 1.89984 D12 -1.95368 0.00000 0.00010 0.00010 0.00020 -1.95348 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000492 0.000060 NO RMS Displacement 0.000244 0.000040 NO Predicted change in Energy=-9.565702D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525755 -0.547867 -0.008380 2 13 0 1.035056 2.010704 0.014548 3 35 0 1.056242 -0.588842 0.011392 4 17 0 -1.385077 1.859303 0.021051 5 17 0 1.701898 2.744234 -1.929021 6 17 0 -2.283065 -1.227956 -1.934270 7 17 0 -2.304240 -1.264786 1.896230 8 35 0 1.804538 2.852554 2.054371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620023 0.000000 3 Br 2.582398 2.599635 0.000000 4 Cl 2.411457 2.424873 3.457390 0.000000 5 Cl 4.994451 2.181790 3.910431 3.757033 0.000000 6 Cl 2.178323 5.029587 3.917275 3.763088 5.626567 7 Cl 2.178887 5.041871 3.911822 3.757804 6.837685 8 Br 5.187356 2.337026 4.071476 3.910828 3.986187 6 7 8 6 Cl 0.000000 7 Cl 3.830735 0.000000 8 Br 7.019140 5.818897 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.132167 -0.240890 -0.246316 2 13 0 -1.402249 0.539819 -0.191881 3 35 0 0.421182 0.217669 1.632789 4 17 0 0.330071 0.061583 -1.819875 5 17 0 -1.939427 2.650782 -0.316304 6 17 0 3.547309 1.407428 -0.406046 7 17 0 2.741259 -2.332681 -0.215268 8 35 0 -2.965054 -1.196725 -0.130676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201357 0.2450811 0.2148398 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 138.8100973783 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\qloisomer2optimisation.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) = -90.4677144346 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 13 0.000004865 0.000016685 0.000014707 2 13 0.000017688 0.000004836 -0.000004638 3 35 0.000000998 0.000001215 -0.000005525 4 17 -0.000011991 -0.000010741 -0.000002755 5 17 0.000000791 -0.000003108 -0.000000488 6 17 0.000000209 -0.000004575 -0.000000173 7 17 -0.000005351 -0.000003698 -0.000003370 8 35 -0.000007210 -0.000000615 0.000002242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017688 RMS 0.000007412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012445 RMS 0.000005221 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= -8.11D-09 DEPred=-9.57D-10 R= 8.48D+00 Trust test= 8.48D+00 RLast= 7.51D-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 --- 0.00345 0.02678 0.03366 0.04252 0.05117 Eigenvalues --- 0.06708 0.09074 0.09619 0.09868 0.16705 Eigenvalues --- 0.17087 0.17108 0.17617 0.18147 0.19919 Eigenvalues --- 0.20813 0.21123 0.90706 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: 5.24705 -6.78415 2.21842 2.04692 -1.72824 Iteration 1 RMS(Cart)= 0.00051024 RMS(Int)= 0.00000011 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 4.88002 0.00000 -0.00009 0.00001 -0.00007 4.87995 R2 4.55699 -0.00001 -0.00030 -0.00003 -0.00033 4.55666 R3 4.11643 0.00000 0.00002 0.00002 0.00004 4.11647 R4 4.11750 0.00000 -0.00002 0.00002 0.00000 4.11750 R5 4.91260 0.00000 0.00013 -0.00006 0.00008 4.91267 R6 4.58235 0.00001 0.00031 0.00004 0.00035 4.58270 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 1.52820 0.00000 0.00008 -0.00001 0.00008 1.52828 A2 1.92775 0.00000 -0.00012 -0.00002 -0.00014 1.92760 A3 1.92337 0.00001 0.00015 0.00000 0.00016 1.92353 A4 1.92061 0.00000 0.00000 0.00001 0.00001 1.92062 A5 1.91625 0.00001 0.00018 0.00002 0.00020 1.91644 A6 2.14824 -0.00001 -0.00019 -0.00001 -0.00020 2.14805 A7 1.51647 0.00000 -0.00008 -0.00001 -0.00009 1.51638 A8 1.90988 0.00000 0.00002 0.00001 0.00003 1.90990 A9 1.93755 0.00000 -0.00001 0.00000 -0.00001 1.93754 A10 1.90543 0.00000 0.00003 0.00004 0.00007 1.90550 A11 1.92705 -0.00001 -0.00027 -0.00001 -0.00028 1.92677 A12 2.16010 0.00001 0.00021 -0.00002 0.00019 2.16029 A13 1.54679 0.00000 0.00000 0.00001 0.00001 1.54680 A14 1.69161 0.00000 0.00001 0.00000 0.00001 1.69162 D1 -0.01049 0.00000 0.00044 -0.00003 0.00041 -0.01008 D2 1.91811 0.00000 0.00046 -0.00002 0.00044 1.91854 D3 -1.93402 -0.00001 0.00021 -0.00005 0.00016 -1.93386 D4 0.01133 0.00000 -0.00048 0.00003 -0.00045 0.01088 D5 -1.92424 0.00000 -0.00038 0.00005 -0.00032 -1.92456 D6 1.94182 0.00001 -0.00027 0.00003 -0.00024 1.94159 D7 0.01044 0.00000 -0.00044 0.00003 -0.00041 0.01003 D8 -1.89622 0.00000 -0.00045 -0.00001 -0.00046 -1.89668 D9 1.94230 -0.00001 -0.00076 0.00001 -0.00075 1.94156 D10 -0.01126 0.00000 0.00048 -0.00003 0.00045 -0.01081 D11 1.89984 0.00000 0.00047 -0.00002 0.00045 1.90028 D12 -1.95348 0.00000 0.00054 -0.00003 0.00051 -1.95297 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.001245 0.000060 NO RMS Displacement 0.000510 0.000040 NO Predicted change in Energy=-1.491739D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525726 -0.547714 -0.008233 2 13 0 1.035242 2.010737 0.014379 3 35 0 1.056236 -0.588850 0.010749 4 17 0 -1.385076 1.859288 0.020586 5 17 0 1.702420 2.744619 -1.928914 6 17 0 -2.283390 -1.228297 -1.933833 7 17 0 -2.303989 -1.264573 1.896488 8 35 0 1.803879 2.852135 2.054699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620047 0.000000 3 Br 2.582359 2.599675 0.000000 4 Cl 2.411281 2.425060 3.457381 0.000000 5 Cl 4.994937 2.181765 3.910481 3.757259 0.000000 6 Cl 2.178344 5.029929 3.917064 3.762964 5.627678 7 Cl 2.178886 5.041871 3.911998 3.757915 6.838029 8 Br 5.186611 2.337019 4.071496 3.910601 3.986355 6 7 8 6 Cl 0.000000 7 Cl 3.830548 0.000000 8 Br 7.018837 5.817808 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131912 -0.241011 -0.246366 2 13 0 -1.402481 0.539909 -0.191864 3 35 0 0.421275 0.218740 1.632711 4 17 0 0.330035 0.061540 -1.819890 5 17 0 -1.940273 2.650657 -0.316837 6 17 0 3.547514 1.406902 -0.406477 7 17 0 2.740863 -2.332832 -0.214644 8 35 0 -2.964445 -1.197374 -0.130413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200799 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 138.8099464562 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -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 13 -0.000005861 -0.000000684 0.000000621 2 13 -0.000001800 -0.000006357 -0.000000849 3 35 0.000008699 0.000007893 0.000000390 4 17 0.000000534 0.000002188 -0.000000923 5 17 0.000001847 -0.000001313 -0.000001151 6 17 0.000000133 -0.000003082 -0.000000244 7 17 -0.000001580 0.000000046 0.000001016 8 35 -0.000001972 0.000001309 0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008699 RMS 0.000003228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007847 RMS 0.000002229 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= -9.31D-09 DEPred=-1.49D-08 R= 6.24D-01 Trust test= 6.24D-01 RLast= 1.69D-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 --- 0.00349 0.02619 0.03009 0.04264 0.05075 Eigenvalues --- 0.06623 0.08360 0.09451 0.09870 0.11149 Eigenvalues --- 0.17087 0.17094 0.17611 0.17986 0.18148 Eigenvalues --- 0.20611 0.21225 0.94431 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: 1.11350 -0.01595 -0.47602 0.54838 -0.16991 Iteration 1 RMS(Cart)= 0.00005484 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 4.87995 0.00001 0.00000 0.00001 0.00001 4.87996 R2 4.55666 0.00000 -0.00002 0.00000 -0.00002 4.55664 R3 4.11647 0.00000 0.00001 0.00000 0.00001 4.11649 R4 4.11750 0.00000 0.00000 0.00000 0.00001 4.11751 R5 4.91267 -0.00001 0.00001 -0.00001 0.00000 4.91268 R6 4.58270 0.00000 0.00003 0.00000 0.00003 4.58273 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 1.52828 0.00000 0.00001 0.00000 0.00000 1.52828 A2 1.92760 0.00000 -0.00002 0.00000 -0.00001 1.92759 A3 1.92353 0.00000 0.00002 0.00000 0.00002 1.92355 A4 1.92062 0.00000 0.00001 0.00000 0.00001 1.92063 A5 1.91644 0.00000 0.00003 -0.00001 0.00003 1.91647 A6 2.14805 0.00000 -0.00004 0.00000 -0.00004 2.14801 A7 1.51638 0.00000 -0.00001 0.00000 0.00000 1.51638 A8 1.90990 0.00000 -0.00001 0.00000 -0.00001 1.90989 A9 1.93754 0.00000 -0.00001 0.00000 -0.00001 1.93753 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 2.16029 0.00000 0.00003 0.00000 0.00003 2.16032 A13 1.54680 0.00000 0.00000 0.00000 0.00000 1.54680 A14 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 D1 -0.01008 0.00000 0.00004 0.00000 0.00004 -0.01004 D2 1.91854 0.00000 0.00005 0.00000 0.00005 1.91859 D3 -1.93386 0.00000 -0.00001 0.00001 0.00000 -1.93385 D4 0.01088 0.00000 -0.00004 0.00000 -0.00004 0.01084 D5 -1.92456 0.00000 -0.00003 0.00000 -0.00003 -1.92459 D6 1.94159 0.00000 -0.00001 0.00000 -0.00001 1.94157 D7 0.01003 0.00000 -0.00004 0.00000 -0.00004 0.00999 D8 -1.89668 0.00000 -0.00004 -0.00002 -0.00006 -1.89674 D9 1.94156 0.00000 -0.00007 -0.00001 -0.00008 1.94148 D10 -0.01081 0.00000 0.00004 0.00000 0.00004 -0.01077 D11 1.90028 0.00000 0.00002 0.00000 0.00003 1.90031 D12 -1.95297 0.00000 0.00005 0.00000 0.00006 -1.95291 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 0.000055 0.000040 NO Predicted change in Energy=-2.861221D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525723 -0.547694 -0.008216 2 13 0 1.035258 2.010754 0.014357 3 35 0 1.056244 -0.588836 0.010680 4 17 0 -1.385078 1.859301 0.020551 5 17 0 1.702489 2.744643 -1.928916 6 17 0 -2.283431 -1.228341 -1.933782 7 17 0 -2.303973 -1.264574 1.896507 8 35 0 1.803810 2.852091 2.054740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620054 0.000000 3 Br 2.582364 2.599677 0.000000 4 Cl 2.411272 2.425078 3.457387 0.000000 5 Cl 4.994990 2.181765 3.910466 3.757302 0.000000 6 Cl 2.178350 5.029979 3.917056 3.762976 5.627804 7 Cl 2.178890 5.041897 3.912036 3.757949 6.838086 8 Br 5.186532 2.337024 4.071487 3.910571 3.986392 6 7 8 6 Cl 0.000000 7 Cl 3.830516 0.000000 8 Br 7.018816 5.817719 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131884 -0.241023 -0.246369 2 13 0 -1.402511 0.539919 -0.191881 3 35 0 0.421267 0.218871 1.632697 4 17 0 0.330024 0.061510 -1.819902 5 17 0 -1.940359 2.650652 -0.316896 6 17 0 3.547545 1.406843 -0.406527 7 17 0 2.740852 -2.332842 -0.214547 8 35 0 -2.964379 -1.197454 -0.130380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200728 0.2451080 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 138.8096597113 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\qloisomer2optimisation.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=0.91D-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 13 -0.000006946 -0.000002959 -0.000000877 2 13 -0.000002705 -0.000007335 0.000000012 3 35 0.000008084 0.000008295 0.000001056 4 17 0.000001717 0.000002369 -0.000001076 5 17 0.000001400 -0.000000963 -0.000000238 6 17 0.000000751 -0.000002101 0.000000539 7 17 -0.000000529 0.000001221 0.000000760 8 35 -0.000001773 0.000001474 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008295 RMS 0.000003414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007518 RMS 0.000002036 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= 5.90D-10 DEPred=-2.86D-10 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.75D-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 --- 0.00378 0.02526 0.03029 0.04263 0.05053 Eigenvalues --- 0.05983 0.07158 0.08357 0.09469 0.09959 Eigenvalues --- 0.16084 0.17088 0.17094 0.17754 0.18152 Eigenvalues --- 0.19540 0.20931 0.78090 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: 1.85754 -0.91074 0.02944 0.06936 -0.04560 Iteration 1 RMS(Cart)= 0.00003488 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 4.87996 0.00001 0.00001 0.00000 0.00001 4.87997 R2 4.55664 0.00000 0.00000 0.00000 0.00000 4.55664 R3 4.11649 0.00000 0.00001 0.00000 0.00001 4.11649 R4 4.11751 0.00000 0.00001 0.00000 0.00001 4.11751 R5 4.91268 -0.00001 0.00000 -0.00001 -0.00001 4.91267 R6 4.58273 0.00000 0.00001 0.00000 0.00001 4.58274 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 1.52828 0.00000 0.00000 0.00000 0.00000 1.52828 A2 1.92759 0.00000 0.00000 0.00001 0.00001 1.92760 A3 1.92355 0.00000 0.00001 0.00000 0.00001 1.92356 A4 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A5 1.91647 0.00000 0.00001 -0.00001 0.00000 1.91648 A6 2.14801 0.00000 -0.00002 0.00000 -0.00002 2.14799 A7 1.51638 0.00000 0.00000 0.00000 0.00000 1.51638 A8 1.90989 0.00000 -0.00001 0.00000 -0.00001 1.90988 A9 1.93753 0.00000 -0.00001 0.00000 -0.00001 1.93752 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 2.16032 0.00000 0.00001 0.00000 0.00001 2.16033 A13 1.54680 0.00000 0.00000 0.00000 0.00000 1.54680 A14 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 D1 -0.01004 0.00000 0.00001 0.00000 0.00002 -0.01002 D2 1.91859 0.00000 0.00002 0.00001 0.00003 1.91862 D3 -1.93385 0.00000 0.00000 0.00001 0.00001 -1.93384 D4 0.01084 0.00000 -0.00001 -0.00001 -0.00002 0.01082 D5 -1.92459 0.00000 -0.00001 -0.00001 -0.00002 -1.92462 D6 1.94157 0.00000 0.00000 -0.00001 -0.00001 1.94156 D7 0.00999 0.00000 -0.00001 0.00000 -0.00002 0.00997 D8 -1.89674 0.00000 -0.00003 -0.00001 -0.00004 -1.89677 D9 1.94148 0.00000 -0.00003 -0.00001 -0.00004 1.94144 D10 -0.01077 0.00000 0.00001 0.00001 0.00002 -0.01075 D11 1.90031 0.00000 0.00000 0.00000 0.00001 1.90032 D12 -1.95291 0.00000 0.00002 0.00001 0.00003 -1.95288 Item Value Threshold Converged? Maximum Force 0.000008 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=-1.679756D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525721 -0.547687 -0.008215 2 13 0 1.035261 2.010765 0.014346 3 35 0 1.056253 -0.588818 0.010641 4 17 0 -1.385081 1.859306 0.020535 5 17 0 1.702538 2.744653 -1.928912 6 17 0 -2.283468 -1.228372 -1.933756 7 17 0 -2.303955 -1.264566 1.896519 8 35 0 1.803769 2.852063 2.054762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620057 0.000000 3 Br 2.582371 2.599670 0.000000 4 Cl 2.411270 2.425084 3.457387 0.000000 5 Cl 4.995021 2.181766 3.910445 3.757336 0.000000 6 Cl 2.178353 5.030018 3.917072 3.762993 5.627895 7 Cl 2.178893 5.041898 3.912055 3.757955 6.838110 8 Br 5.186490 2.337024 4.071470 3.910551 3.986407 6 7 8 6 Cl 0.000000 7 Cl 3.830500 0.000000 8 Br 7.018813 5.817652 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131875 -0.241026 -0.246362 2 13 0 -1.402523 0.539924 -0.191900 3 35 0 0.421250 0.218950 1.632686 4 17 0 0.330024 0.061483 -1.819908 5 17 0 -1.940408 2.650647 -0.316930 6 17 0 3.547581 1.406802 -0.406558 7 17 0 2.740833 -2.332850 -0.214480 8 35 0 -2.964338 -1.197496 -0.130363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200698 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 138.8095223967 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\qloisomer2optimisation.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) = -90.4677144430 A.U. after 4 cycles NFock= 4 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 13 -0.000007301 -0.000003782 -0.000000870 2 13 -0.000002796 -0.000007558 0.000000137 3 35 0.000007201 0.000007544 0.000001123 4 17 0.000002143 0.000002393 -0.000001605 5 17 0.000000887 -0.000000681 0.000000260 6 17 0.000001333 -0.000001527 0.000000913 7 17 0.000000074 0.000001689 0.000000386 8 35 -0.000001541 0.000001921 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007558 RMS 0.000003365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006834 RMS 0.000001850 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= 2.99D-10 DEPred=-1.68D-10 R=-1.78D+00 Trust test=-1.78D+00 RLast= 9.46D-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 --- 0.00302 0.02468 0.03532 0.04249 0.05048 Eigenvalues --- 0.05589 0.06740 0.07434 0.09356 0.09906 Eigenvalues --- 0.12062 0.17088 0.17094 0.18094 0.18490 Eigenvalues --- 0.18623 0.21039 0.50265 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: 3.64845 -3.14646 0.42959 0.21268 -0.14426 Iteration 1 RMS(Cart)= 0.00008278 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 4.87997 0.00001 0.00003 0.00001 0.00004 4.88001 R2 4.55664 0.00000 -0.00001 0.00000 0.00000 4.55664 R3 4.11649 0.00000 0.00000 0.00000 0.00000 4.11649 R4 4.11751 0.00000 0.00001 0.00000 0.00001 4.11752 R5 4.91267 -0.00001 -0.00003 0.00000 -0.00004 4.91263 R6 4.58274 0.00000 0.00001 -0.00001 0.00001 4.58275 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 1.52828 0.00000 -0.00001 0.00000 -0.00001 1.52827 A2 1.92760 0.00000 0.00003 0.00000 0.00003 1.92763 A3 1.92356 0.00000 0.00000 0.00000 0.00000 1.92356 A4 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A5 1.91648 0.00000 -0.00002 0.00000 -0.00002 1.91645 A6 2.14799 0.00000 -0.00002 0.00000 -0.00001 2.14797 A7 1.51638 0.00000 0.00000 0.00000 0.00001 1.51639 A8 1.90988 0.00000 -0.00002 0.00000 -0.00002 1.90986 A9 1.93752 0.00000 -0.00002 0.00000 -0.00001 1.93751 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 2.16033 0.00000 0.00001 0.00000 0.00001 2.16034 A13 1.54680 0.00000 0.00000 0.00000 0.00000 1.54680 A14 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 D1 -0.01002 0.00000 0.00002 0.00001 0.00004 -0.00999 D2 1.91862 0.00000 0.00005 0.00001 0.00006 1.91869 D3 -1.93384 0.00000 0.00005 0.00002 0.00007 -1.93378 D4 0.01082 0.00000 -0.00003 -0.00002 -0.00004 0.01078 D5 -1.92462 0.00000 -0.00005 -0.00002 -0.00007 -1.92469 D6 1.94156 0.00000 -0.00003 -0.00001 -0.00005 1.94151 D7 0.00997 0.00000 -0.00002 -0.00001 -0.00004 0.00993 D8 -1.89677 0.00000 -0.00007 -0.00001 -0.00008 -1.89686 D9 1.94144 0.00000 -0.00004 -0.00002 -0.00007 1.94138 D10 -0.01075 0.00000 0.00002 0.00002 0.00004 -0.01071 D11 1.90032 0.00000 0.00001 0.00002 0.00003 1.90034 D12 -1.95288 0.00000 0.00004 0.00001 0.00005 -1.95283 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000194 0.000060 NO RMS Displacement 0.000083 0.000040 NO Predicted change in Energy=-2.167203D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525717 -0.547689 -0.008232 2 13 0 1.035257 2.010774 0.014331 3 35 0 1.056278 -0.588789 0.010558 4 17 0 -1.385088 1.859304 0.020487 5 17 0 1.702640 2.744690 -1.928881 6 17 0 -2.283567 -1.228444 -1.933708 7 17 0 -2.303886 -1.264505 1.896556 8 35 0 1.803679 2.852002 2.054811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620060 0.000000 3 Br 2.582390 2.599651 0.000000 4 Cl 2.411270 2.425088 3.457387 0.000000 5 Cl 4.995092 2.181767 3.910408 3.757394 0.000000 6 Cl 2.178353 5.030107 3.917127 3.763021 5.628113 7 Cl 2.178896 5.041835 3.912069 3.757926 6.838118 8 Br 5.186418 2.337028 4.071441 3.910519 3.986419 6 7 8 6 Cl 0.000000 7 Cl 3.830487 0.000000 8 Br 7.018825 5.817454 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131869 -0.241030 -0.246338 2 13 0 -1.402528 0.539936 -0.191937 3 35 0 0.421220 0.219113 1.632674 4 17 0 0.330038 0.061442 -1.819913 5 17 0 -1.940505 2.650634 -0.317006 6 17 0 3.547686 1.406693 -0.406628 7 17 0 2.740717 -2.332888 -0.214353 8 35 0 -2.964259 -1.197562 -0.130334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200644 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 138.8093869002 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 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) = -90.4677144425 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 13 -0.000006883 -0.000003724 0.000000709 2 13 -0.000002030 -0.000006766 0.000001453 3 35 0.000004931 0.000005529 0.000000757 4 17 0.000002630 0.000002535 -0.000002997 5 17 -0.000000013 -0.000000220 0.000000461 6 17 0.000002263 -0.000001139 0.000000783 7 17 0.000000607 0.000001510 -0.000000112 8 35 -0.000001504 0.000002276 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006883 RMS 0.000002958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005049 RMS 0.000001579 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= 5.10D-10 DEPred=-2.17D-10 R=-2.35D+00 Trust test=-2.35D+00 RLast= 2.10D-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 --- 0.00287 0.02380 0.03124 0.04199 0.04891 Eigenvalues --- 0.05107 0.06361 0.06955 0.09111 0.09811 Eigenvalues --- 0.10465 0.17089 0.17095 0.18084 0.18208 Eigenvalues --- 0.19611 0.21468 0.41166 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: 1.93665 -1.31832 0.07656 0.32842 -0.02331 Iteration 1 RMS(Cart)= 0.00007190 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 4.88001 0.00000 0.00003 0.00001 0.00004 4.88005 R2 4.55664 0.00000 0.00000 0.00000 0.00000 4.55664 R3 4.11649 0.00000 -0.00001 0.00000 -0.00001 4.11648 R4 4.11752 0.00000 0.00000 0.00000 0.00000 4.11752 R5 4.91263 -0.00001 -0.00003 -0.00001 -0.00004 4.91259 R6 4.58275 0.00000 0.00000 0.00000 0.00000 4.58275 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 1.52827 0.00000 -0.00001 0.00000 -0.00001 1.52826 A2 1.92763 0.00000 0.00003 0.00000 0.00002 1.92765 A3 1.92356 0.00000 -0.00001 0.00000 -0.00001 1.92354 A4 1.92066 0.00000 0.00001 0.00000 0.00002 1.92068 A5 1.91645 0.00000 -0.00003 0.00000 -0.00002 1.91643 A6 2.14797 0.00000 0.00000 0.00000 0.00000 2.14797 A7 1.51639 0.00000 0.00001 0.00000 0.00001 1.51639 A8 1.90986 0.00000 -0.00001 0.00000 0.00000 1.90986 A9 1.93751 0.00000 0.00000 0.00001 0.00000 1.93752 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 2.16034 0.00000 0.00000 0.00000 -0.00001 2.16033 A13 1.54680 0.00000 0.00000 0.00000 0.00000 1.54681 A14 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 D1 -0.00999 0.00000 0.00003 0.00001 0.00004 -0.00995 D2 1.91869 0.00000 0.00004 0.00001 0.00005 1.91874 D3 -1.93378 0.00000 0.00006 0.00001 0.00007 -1.93371 D4 0.01078 0.00000 -0.00003 -0.00001 -0.00004 0.01074 D5 -1.92469 0.00000 -0.00006 -0.00001 -0.00006 -1.92475 D6 1.94151 0.00000 -0.00004 -0.00001 -0.00006 1.94146 D7 0.00993 0.00000 -0.00003 -0.00001 -0.00004 0.00990 D8 -1.89686 0.00000 -0.00006 -0.00001 -0.00006 -1.89692 D9 1.94138 0.00000 -0.00004 -0.00001 -0.00005 1.94132 D10 -0.01071 0.00000 0.00003 0.00001 0.00004 -0.01067 D11 1.90034 0.00000 0.00003 0.00001 0.00004 1.90038 D12 -1.95283 0.00000 0.00003 0.00000 0.00004 -1.95279 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=-2.290344D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525720 -0.547695 -0.008251 2 13 0 1.035255 2.010769 0.014324 3 35 0 1.056294 -0.588773 0.010485 4 17 0 -1.385090 1.859299 0.020435 5 17 0 1.702718 2.744731 -1.928842 6 17 0 -2.283649 -1.228504 -1.933673 7 17 0 -2.303819 -1.264440 1.896593 8 35 0 1.803605 2.851956 2.054849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620061 0.000000 3 Br 2.582409 2.599630 0.000000 4 Cl 2.411270 2.425088 3.457385 0.000000 5 Cl 4.995153 2.181766 3.910384 3.757423 0.000000 6 Cl 2.178349 5.030180 3.917170 3.763041 5.628298 7 Cl 2.178896 5.041760 3.912069 3.757895 6.838109 8 Br 5.186369 2.337028 4.071427 3.910497 3.986411 6 7 8 6 Cl 0.000000 7 Cl 3.830487 0.000000 8 Br 7.018840 5.817275 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131871 -0.241036 -0.246325 2 13 0 -1.402525 0.539942 -0.191952 3 35 0 0.421206 0.219242 1.632666 4 17 0 0.330050 0.061424 -1.819912 5 17 0 -1.940586 2.650615 -0.317070 6 17 0 3.547778 1.406598 -0.406686 7 17 0 2.740597 -2.332929 -0.214261 8 35 0 -2.964199 -1.197608 -0.130312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200612 0.2451142 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 138.8093859281 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\qloisomer2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 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 13 -0.000005726 -0.000002787 0.000002124 2 13 -0.000001566 -0.000005571 0.000001996 3 35 0.000003302 0.000003665 0.000000483 4 17 0.000002494 0.000002452 -0.000003894 5 17 -0.000000414 0.000000003 0.000000098 6 17 0.000002643 -0.000001187 0.000000285 7 17 0.000000585 0.000000975 -0.000000194 8 35 -0.000001318 0.000002450 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005726 RMS 0.000002525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003430 RMS 0.000001481 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= 4.37D-10 DEPred=-2.29D-10 R=-1.91D+00 Trust test=-1.91D+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 --- 0.00255 0.02235 0.02861 0.04058 0.04271 Eigenvalues --- 0.05065 0.06477 0.06761 0.08874 0.09721 Eigenvalues --- 0.10147 0.17089 0.17108 0.17959 0.18124 Eigenvalues --- 0.19731 0.21790 0.33992 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: 4.80531 -6.04363 1.59351 1.50215 -0.85734 Iteration 1 RMS(Cart)= 0.00011510 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 4.88005 0.00000 0.00005 0.00001 0.00006 4.88011 R2 4.55664 0.00000 -0.00001 0.00001 0.00000 4.55663 R3 4.11648 0.00000 -0.00001 0.00000 -0.00001 4.11647 R4 4.11752 0.00000 -0.00001 0.00000 -0.00001 4.11751 R5 4.91259 0.00000 -0.00006 -0.00001 -0.00007 4.91252 R6 4.58275 0.00000 0.00001 -0.00001 0.00000 4.58275 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 1.52826 0.00000 -0.00001 0.00000 -0.00001 1.52825 A2 1.92765 0.00000 0.00000 -0.00001 0.00000 1.92764 A3 1.92354 0.00000 -0.00002 -0.00001 -0.00003 1.92351 A4 1.92068 0.00000 0.00002 0.00000 0.00002 1.92070 A5 1.91643 0.00000 -0.00001 0.00000 -0.00001 1.91642 A6 2.14797 0.00000 0.00002 0.00000 0.00002 2.14800 A7 1.51639 0.00000 0.00001 0.00001 0.00001 1.51641 A8 1.90986 0.00000 0.00002 0.00000 0.00001 1.90987 A9 1.93752 0.00000 0.00003 0.00000 0.00003 1.93755 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 2.16033 0.00000 -0.00002 0.00000 -0.00002 2.16031 A13 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 A14 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 D1 -0.00995 0.00000 0.00008 0.00001 0.00009 -0.00986 D2 1.91874 0.00000 0.00009 0.00001 0.00010 1.91884 D3 -1.93371 0.00000 0.00010 0.00000 0.00011 -1.93360 D4 0.01074 0.00000 -0.00009 -0.00001 -0.00009 0.01064 D5 -1.92475 0.00000 -0.00009 0.00000 -0.00009 -1.92484 D6 1.94146 0.00000 -0.00012 -0.00001 -0.00013 1.94132 D7 0.00990 0.00000 -0.00008 -0.00001 -0.00009 0.00981 D8 -1.89692 0.00000 -0.00008 0.00000 -0.00008 -1.89700 D9 1.94132 0.00000 -0.00010 0.00000 -0.00009 1.94123 D10 -0.01067 0.00000 0.00009 0.00001 0.00009 -0.01058 D11 1.90038 0.00000 0.00011 0.00000 0.00011 1.90050 D12 -1.95279 0.00000 0.00005 0.00001 0.00006 -1.95274 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000236 0.000060 NO RMS Displacement 0.000115 0.000040 NO Predicted change in Energy=-5.919366D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525746 -0.547691 -0.008270 2 13 0 1.035266 2.010734 0.014325 3 35 0 1.056303 -0.588770 0.010360 4 17 0 -1.385082 1.859300 0.020316 5 17 0 1.702809 2.744817 -1.928767 6 17 0 -2.283748 -1.228603 -1.933620 7 17 0 -2.303704 -1.264333 1.896666 8 35 0 1.803497 2.851889 2.054911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620060 0.000000 3 Br 2.582443 2.599593 0.000000 4 Cl 2.411267 2.425088 3.457384 0.000000 5 Cl 4.995247 2.181765 3.910370 3.757411 0.000000 6 Cl 2.178343 5.030273 3.917191 3.763058 5.628564 7 Cl 2.178893 5.041626 3.912056 3.757877 6.838083 8 Br 5.186301 2.337030 4.071440 3.910479 3.986389 6 7 8 6 Cl 0.000000 7 Cl 3.830505 0.000000 8 Br 7.018858 5.816994 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131873 -0.241062 -0.246340 2 13 0 -1.402515 0.539944 -0.191935 3 35 0 0.421221 0.219425 1.632657 4 17 0 0.330052 0.061458 -1.819913 5 17 0 -1.940706 2.650576 -0.317162 6 17 0 3.547905 1.406452 -0.406754 7 17 0 2.740385 -2.333011 -0.214158 8 35 0 -2.964120 -1.197669 -0.130276 --------------------------------------------------------------------- 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 138.8094760707 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\qloisomer2optimisation.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 13 -0.000002609 -0.000001152 0.000002641 2 13 -0.000000943 -0.000002613 0.000001746 3 35 0.000001694 0.000001797 0.000000864 4 17 0.000001208 0.000001388 -0.000003722 5 17 -0.000000140 -0.000000158 -0.000000565 6 17 0.000002158 -0.000001486 -0.000000365 7 17 -0.000000182 0.000000374 0.000000100 8 35 -0.000001186 0.000001851 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002256 RMS 0.000000995 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= 2.76D-10 DEPred=-5.92D-10 R=-4.66D-01 Trust test=-4.66D-01 RLast= 3.53D-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 0.02909 0.03884 0.04231 Eigenvalues --- 0.05080 0.06270 0.06698 0.08442 0.09661 Eigenvalues --- 0.10087 0.16842 0.17093 0.17134 0.18114 Eigenvalues --- 0.19241 0.19502 0.21823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.09768682D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.32773 -2.30605 0.65990 1.06643 -0.74801 Iteration 1 RMS(Cart)= 0.00008127 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 4.88011 0.00000 0.00005 0.00000 0.00005 4.88016 R2 4.55663 0.00000 -0.00001 0.00000 0.00000 4.55663 R3 4.11647 0.00000 0.00000 0.00000 0.00000 4.11647 R4 4.11751 0.00000 -0.00001 0.00000 0.00000 4.11751 R5 4.91252 0.00000 -0.00005 0.00000 -0.00006 4.91246 R6 4.58275 0.00000 0.00001 0.00000 0.00000 4.58275 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 1.52825 0.00000 -0.00001 0.00000 -0.00001 1.52824 A2 1.92764 0.00000 -0.00003 0.00000 -0.00003 1.92761 A3 1.92351 0.00000 -0.00002 0.00000 -0.00002 1.92349 A4 1.92070 0.00000 0.00001 0.00000 0.00001 1.92070 A5 1.91642 0.00000 0.00002 0.00000 0.00002 1.91644 A6 2.14800 0.00000 0.00002 0.00000 0.00002 2.14802 A7 1.51641 0.00000 0.00001 0.00000 0.00001 1.51642 A8 1.90987 0.00000 0.00002 0.00000 0.00002 1.90989 A9 1.93755 0.00000 0.00003 -0.00001 0.00003 1.93758 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 2.16031 0.00000 -0.00002 0.00000 -0.00002 2.16029 A13 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 A14 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 D1 -0.00986 0.00000 0.00008 0.00000 0.00008 -0.00978 D2 1.91884 0.00000 0.00008 0.00000 0.00008 1.91892 D3 -1.93360 0.00000 0.00006 0.00000 0.00006 -1.93354 D4 0.01064 0.00000 -0.00009 0.00000 -0.00009 0.01056 D5 -1.92484 0.00000 -0.00005 0.00000 -0.00005 -1.92489 D6 1.94132 0.00000 -0.00011 0.00000 -0.00011 1.94121 D7 0.00981 0.00000 -0.00008 0.00000 -0.00008 0.00973 D8 -1.89700 0.00000 -0.00005 0.00000 -0.00005 -1.89705 D9 1.94123 0.00000 -0.00008 0.00001 -0.00007 1.94116 D10 -0.01058 0.00000 0.00009 0.00000 0.00009 -0.01049 D11 1.90050 0.00000 0.00010 0.00000 0.00011 1.90060 D12 -1.95274 0.00000 0.00005 0.00001 0.00005 -1.95269 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000205 0.000060 NO RMS Displacement 0.000081 0.000040 NO Predicted change in Energy=-1.232024D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525777 -0.547677 -0.008270 2 13 0 1.035281 2.010701 0.014331 3 35 0 1.056299 -0.588774 0.010270 4 17 0 -1.385072 1.859312 0.020207 5 17 0 1.702853 2.744889 -1.928714 6 17 0 -2.283792 -1.228675 -1.933583 7 17 0 -2.303630 -1.264269 1.896725 8 35 0 1.803433 2.851836 2.054955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620058 0.000000 3 Br 2.582469 2.599563 0.000000 4 Cl 2.411265 2.425089 3.457385 0.000000 5 Cl 4.995312 2.181767 3.910370 3.757368 0.000000 6 Cl 2.178342 5.030325 3.917172 3.763064 5.628727 7 Cl 2.178891 5.041543 3.912049 3.757901 6.838072 8 Br 5.186253 2.337030 4.071455 3.910482 3.986373 6 7 8 6 Cl 0.000000 7 Cl 3.830524 0.000000 8 Br 7.018861 5.816814 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131871 -0.241089 -0.246375 2 13 0 -1.402510 0.539940 -0.191903 3 35 0 0.421244 0.219534 1.632648 4 17 0 0.330044 0.061530 -1.819920 5 17 0 -1.940789 2.650547 -0.317215 6 17 0 3.547976 1.406362 -0.406770 7 17 0 2.740250 -2.333074 -0.214116 8 35 0 -2.964069 -1.197714 -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 138.8095248215 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\qloisomer2optimisation.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 13 -0.000000001 -0.000000488 0.000001319 2 13 -0.000000573 -0.000000138 -0.000000117 3 35 0.000000949 0.000000913 0.000001758 4 17 -0.000000297 -0.000000137 -0.000002371 5 17 0.000000409 -0.000000614 -0.000000446 6 17 0.000001376 -0.000001488 -0.000000098 7 17 -0.000000782 0.000000614 0.000000171 8 35 -0.000001081 0.000001337 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001063 RMS 0.000000442 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= 9.51D-11 DEPred=-1.23D-10 R=-7.72D-01 Trust test=-7.72D-01 RLast= 2.91D-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 0.02965 0.04087 0.04276 Eigenvalues --- 0.05101 0.06022 0.06681 0.07869 0.09043 Eigenvalues --- 0.09778 0.10242 0.17090 0.17137 0.17399 Eigenvalues --- 0.18112 0.19435 0.21753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.63884080D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.50178 -1.00997 0.95269 -0.55113 0.10663 Iteration 1 RMS(Cart)= 0.00000938 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 4.88016 0.00000 0.00000 0.00000 0.00001 4.88017 R2 4.55663 0.00000 0.00000 0.00000 0.00000 4.55663 R3 4.11647 0.00000 0.00000 0.00000 0.00000 4.11647 R4 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 R5 4.91246 0.00000 -0.00001 0.00000 -0.00001 4.91246 R6 4.58275 0.00000 0.00000 0.00000 0.00000 4.58275 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 1.52824 0.00000 0.00000 0.00000 0.00000 1.52824 A2 1.92761 0.00000 -0.00001 0.00000 -0.00001 1.92761 A3 1.92349 0.00000 0.00000 0.00000 0.00000 1.92350 A4 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A5 1.91644 0.00000 0.00001 0.00000 0.00001 1.91645 A6 2.14802 0.00000 0.00000 0.00000 0.00000 2.14802 A7 1.51642 0.00000 0.00000 0.00000 0.00000 1.51642 A8 1.90989 0.00000 0.00000 0.00000 0.00001 1.90990 A9 1.93758 0.00000 0.00000 0.00000 0.00000 1.93757 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 2.16029 0.00000 0.00000 0.00000 0.00000 2.16029 A13 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 A14 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 D1 -0.00978 0.00000 0.00001 0.00000 0.00001 -0.00977 D2 1.91892 0.00000 0.00001 0.00000 0.00000 1.91893 D3 -1.93354 0.00000 0.00000 0.00000 0.00000 -1.93354 D4 0.01056 0.00000 -0.00001 0.00000 -0.00001 0.01055 D5 -1.92489 0.00000 0.00000 0.00000 0.00000 -1.92489 D6 1.94121 0.00000 -0.00001 0.00000 -0.00001 1.94120 D7 0.00973 0.00000 -0.00001 0.00000 -0.00001 0.00972 D8 -1.89705 0.00000 0.00000 0.00000 0.00000 -1.89705 D9 1.94116 0.00000 0.00000 0.00000 0.00000 1.94116 D10 -0.01049 0.00000 0.00001 0.00000 0.00001 -0.01048 D11 1.90060 0.00000 0.00001 0.00001 0.00002 1.90062 D12 -1.95269 0.00000 0.00001 0.00001 0.00001 -1.95267 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=-1.954841D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5825 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4113 -DE/DX = 0.0 ! ! R3 R(1,6) 2.1783 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1789 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5996 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4251 -DE/DX = 0.0 ! ! R7 R(2,5) 2.1818 -DE/DX = 0.0 ! ! R8 R(2,8) 2.337 -DE/DX = 0.0 ! ! A1 A(3,1,4) 87.5617 -DE/DX = 0.0 ! ! A2 A(3,1,6) 110.4442 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.2081 -DE/DX = 0.0 ! ! A4 A(4,1,6) 110.0483 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.8039 -DE/DX = 0.0 ! ! A6 A(6,1,7) 123.0724 -DE/DX = 0.0 ! ! A7 A(3,2,4) 86.8844 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.4287 -DE/DX = 0.0 ! ! A9 A(3,2,8) 111.0149 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.1805 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.3894 -DE/DX = 0.0 ! ! A12 A(5,2,8) 123.7757 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.6256 -DE/DX = 0.0 ! ! A14 A(1,4,2) 96.9225 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.5604 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) 109.9461 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -110.7836 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.6049 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) -110.2881 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) 111.2234 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.5575 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -108.6931 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 111.2201 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.6013 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 108.8965 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -111.8807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525777 -0.547677 -0.008270 2 13 0 1.035281 2.010701 0.014331 3 35 0 1.056299 -0.588774 0.010270 4 17 0 -1.385072 1.859312 0.020207 5 17 0 1.702853 2.744889 -1.928714 6 17 0 -2.283792 -1.228675 -1.933583 7 17 0 -2.303630 -1.264269 1.896725 8 35 0 1.803433 2.851836 2.054955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620058 0.000000 3 Br 2.582469 2.599563 0.000000 4 Cl 2.411265 2.425089 3.457385 0.000000 5 Cl 4.995312 2.181767 3.910370 3.757368 0.000000 6 Cl 2.178342 5.030325 3.917172 3.763064 5.628727 7 Cl 2.178891 5.041543 3.912049 3.757901 6.838072 8 Br 5.186253 2.337030 4.071455 3.910482 3.986373 6 7 8 6 Cl 0.000000 7 Cl 3.830524 0.000000 8 Br 7.018861 5.816814 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.131871 -0.241089 -0.246375 2 13 0 -1.402510 0.539940 -0.191903 3 35 0 0.421244 0.219534 1.632648 4 17 0 0.330044 0.061530 -1.819920 5 17 0 -1.940789 2.650547 -0.317215 6 17 0 3.547976 1.406362 -0.406770 7 17 0 2.740250 -2.333074 -0.214116 8 35 0 -2.964069 -1.197714 -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 6.78100 Alpha virt. eigenvalues -- 7.61127 8.41205 8.61707 18.68548 19.12842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.263119 -0.073010 0.154107 0.122791 -0.002861 0.312523 2 Al -0.073010 1.308170 0.144132 0.113515 0.310921 -0.002892 3 Br 0.154107 0.144132 7.064683 -0.047401 -0.015991 -0.015869 4 Cl 0.122791 0.113515 -0.047401 7.213086 -0.012888 -0.012801 5 Cl -0.002861 0.310921 -0.015991 -0.012888 7.046608 0.000003 6 Cl 0.312523 -0.002892 -0.015869 -0.012801 0.000003 7.041639 7 Cl 0.312145 -0.002930 -0.016027 -0.012938 0.000000 -0.011956 8 Br -0.003511 0.347859 -0.018239 -0.014894 -0.013880 0.000000 7 8 1 Al 0.312145 -0.003511 2 Al -0.002930 0.347859 3 Br -0.016027 -0.018239 4 Cl -0.012938 -0.014894 5 Cl 0.000000 -0.013880 6 Cl -0.011956 0.000000 7 Cl 7.043775 0.000008 8 Br 0.000008 6.939089 Mulliken charges: 1 1 Al 0.914698 2 Al 0.854236 3 Br -0.249396 4 Cl -0.348470 5 Cl -0.311912 6 Cl -0.310646 7 Cl -0.312076 8 Br -0.236433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.914698 2 Al 0.854236 3 Br -0.249396 4 Cl -0.348470 5 Cl -0.311912 6 Cl -0.310646 7 Cl -0.312076 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= -98.9123 YYY= -38.3868 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= -3366.8795 YYYY= -1433.1755 ZZZZ= -677.1560 XXXY= 96.3460 XXXZ= 47.2146 YYYX= 177.3202 YYYZ= 18.3430 ZZZX= 31.1083 ZZZY= 15.3158 XXYY= -846.9109 XXZZ= -619.5819 YYZZ= -340.8488 XXYZ= 11.8833 YYXZ= 11.4711 ZZXY= 30.5944 N-N= 1.388095248215D+02 E-N=-4.563792098838D+02 KE= 3.285091090510D+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 2 optimisation||0,1|Al,-1.5257766916,-0.5476765019,-0.00826999 87|Al,1.0352806552,2.0107010452,0.0143313043|Br,1.0562988918,-0.588773 8973,0.0102695187|Cl,-1.3850717233,1.8593116557,0.0202070578|Cl,1.7028 52798,2.7448885486,-1.9287140473|Cl,-2.2837916153,-1.2286747147,-1.933 5826124|Cl,-2.3036301145,-1.2642686701,1.8967251271|Br,1.8034333797,2. 8518360145,2.0549545204||Version=EM64W-G09RevD.01|State=1-A|HF=-90.467 7144|RMSD=2.085e-009|RMSF=9.525e-007|Dipole=0.2653165,-0.0043173,0.194 4|Quadrupole=1.6132201,2.0555611,-3.6687812,-4.3866488,0.615134,0.8863 549|PG=C01 [X(Al2Br2Cl4)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 13:56:21 2014.