Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; 1/14=-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; 1/14=-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; ----------- ALCLBR2 opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 1.48662 2.121 -1.56007 Br -1.61482 -0.98067 1.56009 Cl -1.55417 -0.91968 -1.4372 Cl 1.42513 2.06045 1.43738 Al -0.83591 -0.20124 0. Al 0.70727 1.34195 0. Cl -0.83596 1.34195 -0.00027 Cl 0.70733 -0.20124 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.91 estimate D2E/DX2 ! ! R2 R(2,5) 1.91 estimate D2E/DX2 ! ! R3 R(3,5) 1.76 estimate D2E/DX2 ! ! R4 R(4,6) 1.76 estimate D2E/DX2 ! ! R5 R(5,7) 1.5432 estimate D2E/DX2 ! ! R6 R(5,8) 1.5432 estimate D2E/DX2 ! ! R7 R(6,7) 1.5432 estimate D2E/DX2 ! ! R8 R(6,8) 1.5432 estimate D2E/DX2 ! ! A1 A(2,5,3) 109.5109 estimate D2E/DX2 ! ! A2 A(2,5,7) 114.0925 estimate D2E/DX2 ! ! A3 A(2,5,8) 114.0671 estimate D2E/DX2 ! ! A4 A(3,5,7) 114.0826 estimate D2E/DX2 ! ! A5 A(3,5,8) 114.0856 estimate D2E/DX2 ! ! A6 A(7,5,8) 90.0016 estimate D2E/DX2 ! ! A7 A(1,6,4) 109.5196 estimate D2E/DX2 ! ! A8 A(1,6,7) 114.0724 estimate D2E/DX2 ! ! A9 A(1,6,8) 114.0706 estimate D2E/DX2 ! ! A10 A(4,6,7) 114.0802 estimate D2E/DX2 ! ! A11 A(4,6,8) 114.093 estimate D2E/DX2 ! ! A12 A(7,6,8) 90.0022 estimate D2E/DX2 ! ! A13 A(5,7,6) 89.9985 estimate D2E/DX2 ! ! A14 A(5,8,6) 89.9977 estimate D2E/DX2 ! ! D1 D(2,5,7,6) 116.5243 estimate D2E/DX2 ! ! D2 D(3,5,7,6) -116.5628 estimate D2E/DX2 ! ! D3 D(8,5,7,6) -0.01 estimate D2E/DX2 ! ! D4 D(2,5,8,6) -116.547 estimate D2E/DX2 ! ! D5 D(3,5,8,6) 116.5601 estimate D2E/DX2 ! ! D6 D(7,5,8,6) 0.01 estimate D2E/DX2 ! ! D7 D(1,6,7,5) 116.544 estimate D2E/DX2 ! ! D8 D(4,6,7,5) -116.5508 estimate D2E/DX2 ! ! D9 D(8,6,7,5) 0.01 estimate D2E/DX2 ! ! D10 D(1,6,8,5) -116.5456 estimate D2E/DX2 ! ! D11 D(4,6,8,5) 116.5393 estimate D2E/DX2 ! ! D12 D(7,6,8,5) -0.01 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.486615 2.120998 -1.560068 2 35 0 -1.614823 -0.980671 1.560092 3 17 0 -1.554171 -0.919684 -1.437199 4 17 0 1.425126 2.060447 1.437377 5 13 0 -0.835913 -0.201238 0.000000 6 13 0 0.707273 1.341952 0.000000 7 17 0 -0.835956 1.341949 -0.000270 8 17 0 0.707334 -0.201238 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 5.382811 0.000000 3 Cl 4.302002 2.998525 0.000000 4 Cl 2.998687 4.301713 5.101037 0.000000 5 Al 3.636032 1.910000 1.760000 3.506218 0.000000 6 Al 1.910000 3.636012 3.506375 1.760000 2.182397 7 Cl 2.904174 2.904466 2.774091 2.774087 1.543187 8 Cl 2.904113 2.904102 2.774186 2.774256 1.543247 6 7 8 6 Al 0.000000 7 Cl 1.543229 0.000000 8 Cl 1.543190 2.182469 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.620527 -0.613679 -0.000208 2 35 0 2.620476 0.613735 -0.000187 3 17 0 1.406174 -2.127911 0.000223 4 17 0 -1.405904 2.128002 0.000281 5 13 0 1.009968 -0.413087 0.000183 6 13 0 -1.009997 0.413109 0.000001 7 17 0 -0.000149 -0.000155 1.091319 8 17 0 0.000007 -0.000069 -1.091150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0796779 0.3713278 0.3039827 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 191.9336653499 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 7 may be hypervalent but has no d functions. Warning! Cl atom 8 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= 1164. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.95D-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=3084272. 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) = -88.6265655969 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 3.3816 ********************************************************************** 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 -- -1.30222 -1.07986 -0.93721 -0.91148 -0.85883 Alpha occ. eigenvalues -- -0.83660 -0.68823 -0.65773 -0.65577 -0.62941 Alpha occ. eigenvalues -- -0.53858 -0.47048 -0.47035 -0.45088 -0.43288 Alpha occ. eigenvalues -- -0.40536 -0.39391 -0.38971 -0.37593 -0.36563 Alpha occ. eigenvalues -- -0.34784 -0.33255 -0.32561 -0.32428 Alpha virt. eigenvalues -- 0.03430 0.05939 0.06188 0.06638 0.09023 Alpha virt. eigenvalues -- 0.09771 0.10823 0.13228 0.17212 0.19455 Alpha virt. eigenvalues -- 0.20454 0.25418 0.31147 0.35047 0.49330 Alpha virt. eigenvalues -- 0.49353 0.50069 0.51734 0.54841 0.57120 Alpha virt. eigenvalues -- 0.62479 0.62563 0.62758 0.66461 0.72341 Alpha virt. eigenvalues -- 0.73063 0.78386 0.78452 0.79061 0.82379 Alpha virt. eigenvalues -- 0.82455 0.87924 7.20659 8.09610 10.48013 Alpha virt. eigenvalues -- 10.73911 10.78683 13.92940 19.63597 19.88492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.808665 -0.000976 0.000575 -0.129342 -0.021212 0.623650 2 Br -0.000976 6.808606 -0.129401 0.000575 0.623653 -0.021227 3 Cl 0.000575 -0.129401 6.986237 -0.000570 0.434998 0.010254 4 Cl -0.129342 0.000575 -0.000570 6.986162 0.010252 0.434978 5 Al -0.021212 0.623653 0.434998 0.010252 2.818912 -0.606199 6 Al 0.623650 -0.021227 0.010254 0.434978 -0.606199 2.818973 7 Cl -0.123846 -0.123731 -0.129345 -0.129347 -0.024345 -0.024209 8 Cl -0.123869 -0.123882 -0.129304 -0.129277 -0.024173 -0.024347 7 8 1 Br -0.123846 -0.123869 2 Br -0.123731 -0.123882 3 Cl -0.129345 -0.129304 4 Cl -0.129347 -0.129277 5 Al -0.024345 -0.024173 6 Al -0.024209 -0.024347 7 Cl 7.995179 -0.729296 8 Cl -0.729296 7.995195 Mulliken charges: 1 1 Br -0.033645 2 Br -0.033617 3 Cl -0.043444 4 Cl -0.043430 5 Al -0.211884 6 Al -0.211874 7 Cl 0.288941 8 Cl 0.288953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.033645 2 Br -0.033617 3 Cl -0.043444 4 Cl -0.043430 5 Al -0.211884 6 Al -0.211874 7 Cl 0.288941 8 Cl 0.288953 Electronic spatial extent (au): = 1009.2458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.8300 YY= -109.4269 ZZ= -96.2863 XY= 2.7951 XZ= 0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6489 YY= -3.2458 ZZ= 9.8947 XY= 2.7951 XZ= 0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0009 ZZZ= -0.0105 XYY= -0.0036 XXY= 0.0034 XXZ= -0.0031 XZZ= -0.0004 YZZ= 0.0009 YYZ= -0.0071 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.9864 YYYY= -946.9985 ZZZZ= -294.1553 XXXY= 94.1407 XXXZ= -0.0065 YYYX= 133.7079 YYYZ= 0.0002 ZZZX= 0.0016 ZZZY= -0.0003 XXYY= -479.0898 XXZZ= -346.9106 YYZZ= -194.1789 XXYZ= -0.0022 YYXZ= -0.0005 ZZXY= 28.0479 N-N= 1.919336653499D+02 E-N=-5.586394784867D+02 KE= 3.721229246893D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1164. 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 35 0.111206043 0.111164827 -0.222851081 2 35 -0.111144717 -0.111175253 0.222862694 3 17 -0.128028142 -0.128058618 -0.259414914 4 17 0.127963807 0.128056042 0.259426730 5 13 -0.560474131 -0.560602038 0.039420838 6 13 0.560530816 0.560619225 -0.039237316 7 17 -0.849937801 0.849980791 -0.000243059 8 17 0.849884124 -0.849984976 0.000036108 ------------------------------------------------------------------- Cartesian Forces: Max 0.849984976 RMS 0.432943262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.824914722 RMS 0.300735358 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 --- 0.10119 0.15436 0.18384 0.18385 0.18385 Eigenvalues --- 0.18386 0.19050 0.19422 0.19938 0.25000 Eigenvalues --- 0.30459 0.30459 0.87115 0.87115 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-9.50151507D-01 EMin= 1.01187045D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.05721796 RMS(Int)= 0.00018306 Iteration 2 RMS(Cart)= 0.00026717 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 0.27274 0.00000 0.11066 0.11066 3.72004 R2 3.60938 0.27273 0.00000 0.11066 0.11066 3.72004 R3 3.32592 0.31636 0.00000 0.08843 0.08843 3.41435 R4 3.32592 0.31634 0.00000 0.08843 0.08843 3.41435 R5 2.91620 0.82491 0.00000 0.11076 0.11076 3.02696 R6 2.91631 0.82477 0.00000 0.11078 0.11078 3.02709 R7 2.91628 0.82481 0.00000 0.11077 0.11077 3.02705 R8 2.91621 0.82491 0.00000 0.11076 0.11076 3.02697 A1 1.91132 0.00244 0.00000 0.00081 0.00079 1.91212 A2 1.99129 -0.00696 0.00000 -0.00287 -0.00288 1.98841 A3 1.99085 -0.00689 0.00000 -0.00284 -0.00284 1.98800 A4 1.99112 -0.00851 0.00000 -0.00359 -0.00358 1.98753 A5 1.99117 -0.00850 0.00000 -0.00358 -0.00358 1.98759 A6 1.57082 0.03107 0.00000 0.01327 0.01327 1.58409 A7 1.91148 0.00240 0.00000 0.00079 0.00078 1.91226 A8 1.99094 -0.00688 0.00000 -0.00284 -0.00284 1.98810 A9 1.99091 -0.00688 0.00000 -0.00284 -0.00284 1.98806 A10 1.99107 -0.00850 0.00000 -0.00358 -0.00358 1.98749 A11 1.99130 -0.00853 0.00000 -0.00360 -0.00360 1.98770 A12 1.57083 0.03105 0.00000 0.01327 0.01327 1.58410 A13 1.57077 -0.03107 0.00000 -0.01327 -0.01327 1.55750 A14 1.57076 -0.03105 0.00000 -0.01327 -0.01327 1.55749 D1 2.03373 0.00629 0.00000 0.00282 0.00282 2.03655 D2 -2.03440 -0.00410 0.00000 -0.00182 -0.00181 -2.03621 D3 -0.00017 0.00002 0.00000 0.00001 0.00001 -0.00017 D4 -2.03413 -0.00621 0.00000 -0.00279 -0.00278 -2.03691 D5 2.03436 0.00410 0.00000 0.00181 0.00180 2.03616 D6 0.00017 -0.00002 0.00000 -0.00001 -0.00001 0.00017 D7 2.03408 0.00626 0.00000 0.00281 0.00281 2.03688 D8 -2.03420 -0.00409 0.00000 -0.00181 -0.00180 -2.03600 D9 0.00017 -0.00002 0.00000 -0.00001 -0.00001 0.00017 D10 -2.03410 -0.00626 0.00000 -0.00281 -0.00281 -2.03691 D11 2.03399 0.00413 0.00000 0.00183 0.00182 2.03581 D12 -0.00017 0.00002 0.00000 0.00001 0.00001 -0.00017 Item Value Threshold Converged? Maximum Force 0.824915 0.000450 NO RMS Force 0.300735 0.000300 NO Maximum Displacement 0.091057 0.001800 NO RMS Displacement 0.057083 0.001200 NO Predicted change in Energy=-4.033747D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.534786 2.169183 -1.607506 2 35 0 -1.662993 -1.028821 1.607542 3 17 0 -1.596143 -0.961674 -1.476596 4 17 0 1.467096 2.102415 1.476772 5 13 0 -0.859885 -0.225222 -0.000087 6 13 0 0.731245 1.365929 0.000081 7 17 0 -0.870567 1.376541 -0.000275 8 17 0 0.741946 -0.235839 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 5.548833 0.000000 3 Cl 4.429687 3.085593 0.000000 4 Cl 3.085743 4.429356 5.243516 0.000000 5 Al 3.748523 1.968558 1.806797 3.607472 0.000000 6 Al 1.968561 3.748484 3.607637 1.806794 2.250213 7 Cl 2.999533 2.999797 2.858887 2.858886 1.601799 8 Cl 2.999468 2.999456 2.858992 2.859043 1.601867 6 7 8 6 Al 0.000000 7 Cl 1.601847 0.000000 8 Cl 1.601804 2.280344 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.702196 -0.629012 -0.000198 2 35 0 2.702130 0.629084 -0.000178 3 17 0 1.443960 -2.188342 0.000212 4 17 0 -1.443671 2.188420 0.000273 5 13 0 1.040884 -0.427080 0.000173 6 13 0 -1.040907 0.427089 0.000001 7 17 0 -0.000138 -0.000162 1.140250 8 17 0 0.000003 -0.000072 -1.140094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0156788 0.3489646 0.2865017 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 185.9075433971 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 7 may be hypervalent but has no d functions. Warning! Cl atom 8 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= 1159. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.21D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000566 Ang= -0.06 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=3084272. 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) = -89.0580656694 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 3.4381 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1159. 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 35 0.084372139 0.084342855 -0.170700806 2 35 -0.084328322 -0.084347679 0.170713708 3 17 -0.101047762 -0.101073083 -0.206827159 4 17 0.100999625 0.101070999 0.206840461 5 13 -0.453754609 -0.453884713 0.038071271 6 13 0.453803667 0.453891418 -0.037937252 7 17 -0.675262701 0.675303553 -0.000188964 8 17 0.675217963 -0.675303349 0.000028741 ------------------------------------------------------------------- Cartesian Forces: Max 0.675303553 RMS 0.345438141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.657411163 RMS 0.239060664 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= -4.32D-01 DEPred=-4.03D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0022D-01 Trust test= 1.07D+00 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)= 0.10450203 RMS(Int)= 0.00897044 Iteration 2 RMS(Cart)= 0.00952558 RMS(Int)= 0.00003174 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00003143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72004 0.20825 0.22133 0.00000 0.22133 3.94137 R2 3.72004 0.20825 0.22132 0.00000 0.22132 3.94136 R3 3.41435 0.25139 0.17687 0.00000 0.17687 3.59122 R4 3.41435 0.25138 0.17686 0.00000 0.17686 3.59120 R5 3.02696 0.65741 0.22152 0.00000 0.22152 3.24848 R6 3.02709 0.65728 0.22155 0.00000 0.22155 3.24864 R7 3.02705 0.65732 0.22155 0.00000 0.22155 3.24860 R8 3.02697 0.65741 0.22153 0.00000 0.22153 3.24850 A1 1.91212 0.00339 0.00159 0.00000 0.00150 1.91362 A2 1.98841 -0.00448 -0.00575 0.00000 -0.00578 1.98263 A3 1.98800 -0.00442 -0.00569 0.00000 -0.00571 1.98229 A4 1.98753 -0.00558 -0.00717 0.00000 -0.00716 1.98037 A5 1.98759 -0.00558 -0.00716 0.00000 -0.00716 1.98043 A6 1.58409 0.01761 0.02654 0.00000 0.02655 1.61064 A7 1.91226 0.00336 0.00156 0.00000 0.00147 1.91373 A8 1.98810 -0.00442 -0.00569 0.00000 -0.00571 1.98238 A9 1.98806 -0.00442 -0.00568 0.00000 -0.00571 1.98235 A10 1.98749 -0.00557 -0.00717 0.00000 -0.00716 1.98033 A11 1.98770 -0.00560 -0.00720 0.00000 -0.00719 1.98051 A12 1.58410 0.01759 0.02654 0.00000 0.02655 1.61065 A13 1.55750 -0.01761 -0.02654 0.00000 -0.02655 1.53096 A14 1.55749 -0.01759 -0.02654 0.00000 -0.02655 1.53094 D1 2.03655 0.00286 0.00564 0.00000 0.00560 2.04215 D2 -2.03621 -0.00126 -0.00361 0.00000 -0.00356 -2.03977 D3 -0.00017 0.00001 0.00002 0.00000 0.00002 -0.00015 D4 -2.03691 -0.00280 -0.00556 0.00000 -0.00554 -2.04245 D5 2.03616 0.00126 0.00361 0.00000 0.00355 2.03972 D6 0.00017 -0.00001 -0.00002 0.00000 -0.00002 0.00015 D7 2.03688 0.00284 0.00561 0.00000 0.00558 2.04247 D8 -2.03600 -0.00125 -0.00360 0.00000 -0.00355 -2.03955 D9 0.00017 -0.00001 -0.00002 0.00000 -0.00002 0.00015 D10 -2.03691 -0.00284 -0.00561 0.00000 -0.00558 -2.04249 D11 2.03581 0.00128 0.00364 0.00000 0.00358 2.03940 D12 -0.00017 0.00001 0.00002 0.00000 0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.657411 0.000450 NO RMS Force 0.239061 0.000300 NO Maximum Displacement 0.179769 0.001800 NO RMS Displacement 0.113358 0.001200 NO Predicted change in Energy=-5.642073D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.629883 2.264313 -1.702386 2 35 0 -1.758091 -1.123872 1.702447 3 17 0 -1.678731 -1.044297 -1.555404 4 17 0 1.549681 2.184993 1.555575 5 13 0 -0.906541 -0.271904 -0.000215 6 13 0 0.777901 1.412595 0.000194 7 17 0 -0.940843 1.446778 -0.000284 8 17 0 0.812225 -0.306093 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 5.878014 0.000000 3 Cl 4.681392 3.259789 0.000000 4 Cl 3.259913 4.680974 5.525319 0.000000 5 Al 3.970293 2.085675 1.900390 3.806554 0.000000 6 Al 2.085683 3.970212 3.806737 1.900383 2.382201 7 Cl 3.189694 3.189894 3.027925 3.027932 1.719024 8 Cl 3.189621 3.189608 3.028052 3.028061 1.719106 6 7 8 6 Al 0.000000 7 Cl 1.719084 0.000000 8 Cl 1.719031 2.479073 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.864277 -0.658702 -0.000175 2 35 0 2.864179 0.658808 -0.000158 3 17 0 1.516458 -2.309335 0.000188 4 17 0 -1.516130 2.309384 0.000255 5 13 0 1.100785 -0.454961 0.000149 6 13 0 -1.100795 0.454943 0.000001 7 17 0 -0.000111 -0.000178 1.239601 8 17 0 -0.000008 -0.000076 -1.239472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9033006 0.3102140 0.2560568 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 174.9653166154 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 7 may be hypervalent but has no d functions. Warning! Cl atom 8 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= 1157. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.14D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.000001 0.001263 Ang= -0.14 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=3084272. 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) = -89.6665882382 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 3.5331 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1157. 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 35 0.044813571 0.044800136 -0.093800121 2 35 -0.044793618 -0.044798655 0.093812340 3 17 -0.060021500 -0.060038499 -0.126470464 4 17 0.059996754 0.060037333 0.126483695 5 13 -0.305065614 -0.305187526 0.033426823 6 13 0.305102124 0.305181868 -0.033357092 7 17 -0.421598220 0.421634072 -0.000112737 8 17 0.421566503 -0.421628729 0.000017556 ------------------------------------------------------------------- Cartesian Forces: Max 0.421634072 RMS 0.219630310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.415862503 RMS 0.149879528 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68178. Iteration 1 RMS(Cart)= 0.10250183 RMS(Int)= 0.07603435 Iteration 2 RMS(Cart)= 0.08722884 RMS(Int)= 0.00010546 Iteration 3 RMS(Cart)= 0.00007191 RMS(Int)= 0.00009349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94137 0.11317 0.37223 0.00000 0.37223 4.31359 R2 3.94136 0.11317 0.37221 0.00000 0.37221 4.31357 R3 3.59122 0.15229 0.29745 0.00000 0.29745 3.88867 R4 3.59120 0.15229 0.29743 0.00000 0.29743 3.88864 R5 3.24848 0.41586 0.37255 0.00000 0.37255 3.62104 R6 3.24864 0.41576 0.37260 0.00000 0.37260 3.62124 R7 3.24860 0.41579 0.37259 0.00000 0.37259 3.62119 R8 3.24850 0.41586 0.37256 0.00000 0.37256 3.62106 A1 1.91362 0.00493 0.00252 0.00000 0.00227 1.91589 A2 1.98263 -0.00055 -0.00973 0.00000 -0.00981 1.97282 A3 1.98229 -0.00051 -0.00961 0.00000 -0.00969 1.97260 A4 1.98037 -0.00103 -0.01205 0.00000 -0.01203 1.96834 A5 1.98043 -0.00104 -0.01204 0.00000 -0.01202 1.96841 A6 1.61064 -0.00328 0.04465 0.00000 0.04468 1.65532 A7 1.91373 0.00492 0.00247 0.00000 0.00222 1.91594 A8 1.98238 -0.00051 -0.00961 0.00000 -0.00970 1.97269 A9 1.98235 -0.00051 -0.00961 0.00000 -0.00969 1.97266 A10 1.98033 -0.00103 -0.01204 0.00000 -0.01202 1.96831 A11 1.98051 -0.00105 -0.01210 0.00000 -0.01208 1.96843 A12 1.61065 -0.00329 0.04465 0.00000 0.04468 1.65533 A13 1.53096 0.00328 -0.04465 0.00000 -0.04468 1.48628 A14 1.53094 0.00329 -0.04465 0.00000 -0.04468 1.48626 D1 2.04215 -0.00238 0.00943 0.00000 0.00933 2.05149 D2 -2.03977 0.00310 -0.00598 0.00000 -0.00582 -2.04559 D3 -0.00015 0.00001 0.00003 0.00000 0.00003 -0.00012 D4 -2.04245 0.00241 -0.00931 0.00000 -0.00922 -2.05167 D5 2.03972 -0.00310 0.00598 0.00000 0.00582 2.04554 D6 0.00015 -0.00001 -0.00003 0.00000 -0.00003 0.00012 D7 2.04247 -0.00239 0.00939 0.00000 0.00930 2.05177 D8 -2.03955 0.00311 -0.00597 0.00000 -0.00581 -2.04536 D9 0.00015 -0.00001 -0.00003 0.00000 -0.00003 0.00012 D10 -2.04249 0.00240 -0.00939 0.00000 -0.00930 -2.05179 D11 2.03940 -0.00309 0.00603 0.00000 0.00587 2.04527 D12 -0.00015 0.00001 0.00003 0.00000 0.00003 -0.00012 Item Value Threshold Converged? Maximum Force 0.415863 0.000450 NO RMS Force 0.149880 0.000300 NO Maximum Displacement 0.301637 0.001800 NO RMS Displacement 0.188214 0.001200 NO Predicted change in Energy=-3.784026D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.786018 2.420513 -1.861958 2 35 0 -1.914237 -1.279919 1.862066 3 17 0 -1.813498 -1.179132 -1.687950 4 17 0 1.684452 2.319740 1.688107 5 13 0 -0.981061 -0.346474 -0.000274 6 13 0 0.852422 1.487135 0.000225 7 17 0 -1.062122 1.567980 -0.000294 8 17 0 0.933510 -0.427331 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.422884 0.000000 3 Cl 5.093549 3.552874 0.000000 4 Cl 3.552947 5.092972 5.989618 0.000000 5 Al 4.333452 2.282641 2.057795 4.130894 0.000000 6 Al 2.282656 4.333295 4.131107 2.057778 2.593026 7 Cl 3.507778 3.507851 3.310494 3.310515 1.916170 8 Cl 3.507693 3.507680 3.310659 3.310587 1.916277 6 7 8 6 Al 0.000000 7 Cl 1.916251 0.000000 8 Cl 1.916182 2.822023 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.133021 -0.705623 -0.000127 2 35 0 3.132866 0.705792 -0.000117 3 17 0 1.629035 -2.513122 0.000138 4 17 0 -1.628641 2.513115 0.000214 5 13 0 1.195620 -0.501489 0.000099 6 13 0 -1.195606 0.501416 0.000001 7 17 0 -0.000056 -0.000203 1.411048 8 17 0 -0.000031 -0.000083 -1.410975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7515944 0.2589198 0.2154401 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 159.3111232541 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Cl atom 7 may be hypervalent but has no d functions. Warning! Cl atom 8 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= 6.05D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 -0.000002 0.002471 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=3084272. 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) = -90.1941702430 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 3.6490 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 35 0.006265064 0.006263707 -0.019057482 2 35 -0.006264588 -0.006261341 0.019064090 3 17 -0.017356016 -0.017363486 -0.042358758 4 17 0.017352698 0.017363897 0.042367584 5 13 -0.168432581 -0.168523781 0.023081155 6 13 0.168453793 0.168513215 -0.023058722 7 17 -0.180687042 0.180714756 -0.000044613 8 17 0.180668672 -0.180706968 0.000006746 ------------------------------------------------------------------- Cartesian Forces: Max 0.180714756 RMS 0.102243096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186023603 RMS 0.065587470 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99999. Iteration 1 RMS(Cart)= 0.10048778 RMS(Int)= 0.07604285 Iteration 2 RMS(Cart)= 0.08648460 RMS(Int)= 0.00012235 Iteration 3 RMS(Cart)= 0.00006575 RMS(Int)= 0.00011559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31359 0.02067 0.37222 0.00000 0.37222 4.68582 R2 4.31357 0.02068 0.37221 0.00000 0.37221 4.68577 R3 3.88867 0.04879 0.29745 0.00000 0.29745 4.18612 R4 3.88864 0.04879 0.29743 0.00000 0.29743 4.18607 R5 3.62104 0.18602 0.37255 0.00000 0.37255 3.99359 R6 3.62124 0.18595 0.37260 0.00000 0.37260 3.99384 R7 3.62119 0.18597 0.37259 0.00000 0.37259 3.99378 R8 3.62106 0.18602 0.37256 0.00000 0.37256 3.99362 A1 1.91589 0.00716 0.00227 0.00000 0.00195 1.91784 A2 1.97282 0.00259 -0.00981 0.00000 -0.00992 1.96290 A3 1.97260 0.00261 -0.00969 0.00000 -0.00980 1.96280 A4 1.96834 0.00264 -0.01203 0.00000 -0.01201 1.95632 A5 1.96841 0.00264 -0.01202 0.00000 -0.01200 1.95640 A6 1.65532 -0.02075 0.04468 0.00000 0.04471 1.70003 A7 1.91594 0.00716 0.00222 0.00000 0.00190 1.91784 A8 1.97269 0.00260 -0.00969 0.00000 -0.00980 1.96288 A9 1.97266 0.00260 -0.00969 0.00000 -0.00980 1.96286 A10 1.96831 0.00264 -0.01202 0.00000 -0.01200 1.95631 A11 1.96843 0.00263 -0.01208 0.00000 -0.01206 1.95636 A12 1.65533 -0.02075 0.04468 0.00000 0.04471 1.70004 A13 1.48628 0.02075 -0.04468 0.00000 -0.04471 1.44157 A14 1.48626 0.02075 -0.04468 0.00000 -0.04471 1.44155 D1 2.05149 -0.00709 0.00933 0.00000 0.00922 2.06071 D2 -2.04559 0.00691 -0.00582 0.00000 -0.00563 -2.05122 D3 -0.00012 0.00000 0.00003 0.00000 0.00003 -0.00009 D4 -2.05167 0.00710 -0.00922 0.00000 -0.00912 -2.06079 D5 2.04554 -0.00690 0.00582 0.00000 0.00562 2.05116 D6 0.00012 0.00000 -0.00003 0.00000 -0.00003 0.00009 D7 2.05177 -0.00709 0.00930 0.00000 0.00919 2.06096 D8 -2.04536 0.00690 -0.00581 0.00000 -0.00562 -2.05098 D9 0.00012 0.00000 -0.00003 0.00000 -0.00003 0.00009 D10 -2.05179 0.00710 -0.00930 0.00000 -0.00919 -2.06098 D11 2.04527 -0.00690 0.00587 0.00000 0.00567 2.05094 D12 -0.00012 0.00000 0.00003 0.00000 0.00003 -0.00009 Item Value Threshold Converged? Maximum Force 0.186024 0.000450 NO RMS Force 0.065587 0.000300 NO Maximum Displacement 0.301497 0.001800 NO RMS Displacement 0.185181 0.001200 NO Predicted change in Energy=-7.896527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.937337 2.571909 -2.021451 2 35 0 -2.065577 -1.431136 2.021611 3 17 0 -1.942984 -1.308693 -1.820510 4 17 0 1.813951 2.449201 1.820647 5 13 0 -1.050514 -0.415987 -0.000160 6 13 0 0.921879 1.556611 0.000076 7 17 0 -1.187139 1.692906 -0.000299 8 17 0 1.058533 -0.552299 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.956583 0.000000 3 Cl 5.491479 3.846026 0.000000 4 Cl 3.846037 5.490732 6.441611 0.000000 5 Al 4.684057 2.479605 2.215198 4.441824 0.000000 6 Al 2.479628 4.683816 4.442065 2.215173 2.789530 7 Cl 3.823617 3.823534 3.590831 3.590872 2.113314 8 Cl 3.823520 3.823515 3.591038 3.590871 2.113447 6 7 8 6 Al 0.000000 7 Cl 2.113417 0.000000 8 Cl 2.113333 3.175529 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.396861 -0.748601 -0.000067 2 35 0 3.396644 0.748841 -0.000067 3 17 0 1.729656 -2.717146 0.000075 4 17 0 -1.729193 2.717071 0.000163 5 13 0 1.282876 -0.547471 0.000037 6 13 0 -1.282835 0.547335 0.000002 7 17 0 0.000015 -0.000228 1.587768 8 17 0 -0.000060 -0.000087 -1.587761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6345161 0.2200919 0.1844401 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 146.3418081444 Hartrees. Warning! Cl atom 7 may be hypervalent but has no d functions. Warning! Cl atom 8 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= 528 LenP2D= 1122. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.05D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000001 -0.000003 0.002849 Ang= -0.33 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=3084272. 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) = -90.3802342863 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 3.7243 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1122. 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 35 -0.011863795 -0.011861874 0.016477496 2 35 0.011858022 0.011859658 -0.016477658 3 17 0.005392303 0.005390306 0.003322450 4 17 -0.005386570 -0.005388185 -0.003318850 5 13 -0.101849034 -0.101905419 0.012738913 6 13 0.101859759 0.101898813 -0.012728117 7 17 -0.063550425 0.063571427 -0.000015198 8 17 0.063539741 -0.063564727 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.101905419 RMS 0.049683470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073277559 RMS 0.027712946 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 0.734 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.72720. Iteration 1 RMS(Cart)= 0.10156784 RMS(Int)= 0.02993948 Iteration 2 RMS(Cart)= 0.03276778 RMS(Int)= 0.00007247 Iteration 3 RMS(Cart)= 0.00001719 RMS(Int)= 0.00007157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68582 -0.02315 0.27068 0.00000 0.27068 4.95650 R2 4.68577 -0.02314 0.27067 0.00000 0.27067 4.95645 R3 4.18612 -0.00708 0.21631 0.00000 0.21631 4.40242 R4 4.18607 -0.00707 0.21629 0.00000 0.21629 4.40236 R5 3.99359 0.07328 0.27092 0.00000 0.27092 4.26450 R6 3.99384 0.07324 0.27095 0.00000 0.27095 4.26479 R7 3.99378 0.07325 0.27095 0.00000 0.27095 4.26473 R8 3.99362 0.07327 0.27093 0.00000 0.27093 4.26455 A1 1.91784 0.00837 0.00142 0.00000 0.00122 1.91906 A2 1.96290 0.00352 -0.00721 0.00000 -0.00728 1.95561 A3 1.96280 0.00352 -0.00712 0.00000 -0.00719 1.95561 A4 1.95632 0.00366 -0.00874 0.00000 -0.00872 1.94760 A5 1.95640 0.00365 -0.00873 0.00000 -0.00872 1.94769 A6 1.70003 -0.02585 0.03252 0.00000 0.03253 1.73257 A7 1.91784 0.00836 0.00138 0.00000 0.00118 1.91903 A8 1.96288 0.00352 -0.00713 0.00000 -0.00720 1.95568 A9 1.96286 0.00352 -0.00713 0.00000 -0.00720 1.95566 A10 1.95631 0.00365 -0.00873 0.00000 -0.00872 1.94759 A11 1.95636 0.00365 -0.00877 0.00000 -0.00876 1.94760 A12 1.70004 -0.02585 0.03251 0.00000 0.03253 1.73257 A13 1.44157 0.02585 -0.03251 0.00000 -0.03253 1.40903 A14 1.44155 0.02585 -0.03252 0.00000 -0.03253 1.40901 D1 2.06071 -0.00859 0.00671 0.00000 0.00664 2.06734 D2 -2.05122 0.00812 -0.00409 0.00000 -0.00397 -2.05520 D3 -0.00009 0.00000 0.00002 0.00000 0.00002 -0.00007 D4 -2.06079 0.00859 -0.00663 0.00000 -0.00656 -2.06735 D5 2.05116 -0.00812 0.00409 0.00000 0.00397 2.05513 D6 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D7 2.06096 -0.00859 0.00669 0.00000 0.00662 2.06758 D8 -2.05098 0.00812 -0.00409 0.00000 -0.00397 -2.05495 D9 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D10 -2.06098 0.00859 -0.00668 0.00000 -0.00662 -2.06760 D11 2.05094 -0.00812 0.00412 0.00000 0.00400 2.05494 D12 -0.00009 0.00000 0.00002 0.00000 0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.073278 0.000450 NO RMS Force 0.027713 0.000300 NO Maximum Displacement 0.219083 0.001800 NO RMS Displacement 0.132774 0.001200 NO Predicted change in Energy=-2.245946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.044312 2.678949 -2.137344 2 35 0 -2.172576 -1.538028 2.137545 3 17 0 -2.033772 -1.399540 -1.916910 4 17 0 1.904754 2.539967 1.917028 5 13 0 -1.097764 -0.463286 0.000026 6 13 0 0.969131 1.603878 -0.000139 7 17 0 -1.280305 1.785998 -0.000298 8 17 0 1.151704 -0.645425 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.337554 0.000000 3 Cl 5.771779 4.059193 0.000000 4 Cl 4.059153 5.770900 6.762454 0.000000 5 Al 4.930986 2.622838 2.329662 4.659350 0.000000 6 Al 2.622867 4.930679 4.659610 2.329631 2.923222 7 Cl 4.051839 4.051625 3.793253 3.793311 2.256679 8 Cl 4.051733 4.051738 3.793491 3.793247 2.256830 6 7 8 6 Al 0.000000 7 Cl 2.256797 0.000000 8 Cl 2.256701 3.438966 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.585601 -0.777249 -0.000015 2 35 0 3.585335 0.777545 -0.000026 3 17 0 1.795140 -2.865565 0.000022 4 17 0 -1.794628 2.865434 0.000120 5 13 0 1.341459 -0.580505 -0.000015 6 13 0 -1.341398 0.580317 0.000003 7 17 0 0.000076 -0.000246 1.719458 8 17 0 -0.000087 -0.000089 -1.719507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5654697 0.1974790 0.1662798 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 138.2281988146 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= 1108. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.45D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 -0.000002 0.002285 Ang= -0.26 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=3084272. 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) = -90.4041495982 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 3.7608 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1108. 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 35 -0.017919129 -0.017917135 0.028769130 2 35 0.017912624 0.017910756 -0.028773571 3 17 0.014484827 0.014485092 0.022189811 4 17 -0.014476615 -0.014481733 -0.022189378 5 13 -0.074811403 -0.074845428 0.006230689 6 13 0.074816796 0.074843201 -0.006219263 7 17 -0.017886022 0.017903704 -0.000005596 8 17 0.017878922 -0.017898457 -0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.074845428 RMS 0.034471389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038131367 RMS 0.018566067 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 --- 0.10119 0.11608 0.14505 0.18393 0.18792 Eigenvalues --- 0.19478 0.19622 0.19622 0.19667 0.19667 Eigenvalues --- 0.25137 0.30459 0.41144 0.87115 1.07560 Eigenvalues --- 2.39851 2.65032 2.84104 RFO step: Lambda=-2.65086484D-02 EMin= 1.01187044D-01 Quartic linear search produced a step of -0.12001. Iteration 1 RMS(Cart)= 0.05652279 RMS(Int)= 0.00223972 Iteration 2 RMS(Cart)= 0.00188545 RMS(Int)= 0.00061383 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00061383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.95650 -0.03813 -0.03249 -0.09669 -0.12918 4.82732 R2 4.95645 -0.03813 -0.03248 -0.09669 -0.12917 4.82727 R3 4.40242 -0.02990 -0.02596 -0.01752 -0.04348 4.35894 R4 4.40236 -0.02989 -0.02596 -0.01752 -0.04347 4.35889 R5 4.26450 0.02909 -0.03251 0.02930 -0.00322 4.26129 R6 4.26479 0.02906 -0.03252 0.02929 -0.00322 4.26157 R7 4.26473 0.02906 -0.03252 0.02930 -0.00322 4.26150 R8 4.26455 0.02908 -0.03252 0.02930 -0.00322 4.26133 A1 1.91906 0.00856 -0.00015 0.04873 0.04767 1.96673 A2 1.95561 0.00377 0.00087 0.00924 0.00898 1.96459 A3 1.95561 0.00376 0.00086 0.00923 0.00896 1.96456 A4 1.94760 0.00383 0.00105 0.01009 0.01012 1.95772 A5 1.94769 0.00382 0.00105 0.01006 0.01009 1.95778 A6 1.73257 -0.02650 -0.00390 -0.10011 -0.10458 1.62799 A7 1.91903 0.00856 -0.00014 0.04874 0.04768 1.96671 A8 1.95568 0.00376 0.00086 0.00923 0.00895 1.96463 A9 1.95566 0.00377 0.00086 0.00924 0.00896 1.96462 A10 1.94759 0.00383 0.00105 0.01008 0.01011 1.95770 A11 1.94760 0.00383 0.00105 0.01009 0.01012 1.95772 A12 1.73257 -0.02650 -0.00390 -0.10011 -0.10458 1.62800 A13 1.40903 0.02650 0.00390 0.10011 0.10458 1.51361 A14 1.40901 0.02650 0.00390 0.10011 0.10458 1.51359 D1 2.06734 -0.00869 -0.00080 -0.04059 -0.04110 2.02625 D2 -2.05520 0.00824 0.00048 0.03787 0.03815 -2.01705 D3 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00008 D4 -2.06735 0.00868 0.00079 0.04058 0.04108 -2.02627 D5 2.05513 -0.00824 -0.00048 -0.03786 -0.03813 2.01700 D6 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D7 2.06758 -0.00869 -0.00079 -0.04059 -0.04110 2.02649 D8 -2.05495 0.00824 0.00048 0.03785 0.03812 -2.01683 D9 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D10 -2.06760 0.00869 0.00079 0.04060 0.04111 -2.02649 D11 2.05494 -0.00824 -0.00048 -0.03786 -0.03814 2.01681 D12 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00008 Item Value Threshold Converged? Maximum Force 0.038131 0.000450 NO RMS Force 0.018566 0.000300 NO Maximum Displacement 0.115858 0.001800 NO RMS Displacement 0.056787 0.001200 NO Predicted change in Energy=-1.442138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.039358 2.674002 -2.119743 2 35 0 -2.167656 -1.533117 2.119918 3 17 0 -2.056139 -1.421934 -1.925595 4 17 0 1.927161 2.562375 1.925709 5 13 0 -1.159074 -0.524584 0.000718 6 13 0 1.030439 1.665188 -0.000807 7 17 0 -1.223736 1.729465 -0.000285 8 17 0 1.095133 -0.588882 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.305720 0.000000 3 Cl 5.795471 4.048577 0.000000 4 Cl 4.048547 5.794678 6.824510 0.000000 5 Al 4.995725 2.554484 2.306653 4.770718 0.000000 6 Al 2.554509 4.995442 4.770964 2.306625 3.096622 7 Cl 4.004003 4.003834 3.785634 3.785676 2.254976 8 Cl 4.003917 4.003917 3.785826 3.785628 2.255124 6 7 8 6 Al 0.000000 7 Cl 2.255091 0.000000 8 Cl 2.254998 3.279007 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.560973 -0.814562 -0.000016 2 35 0 3.560731 0.814821 -0.000026 3 17 0 1.861567 -2.859934 0.000025 4 17 0 -1.861098 2.859831 0.000101 5 13 0 1.429883 -0.594035 0.000005 6 13 0 -1.429823 0.593883 -0.000006 7 17 0 0.000056 -0.000217 1.639484 8 17 0 -0.000072 -0.000098 -1.639523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5724403 0.1987420 0.1657112 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 139.0098786919 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= 1.67D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000002 0.000001 -0.006615 Ang= 0.76 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=3084272. 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) = -90.4270796113 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 3.7564 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 35 -0.014781191 -0.014779449 0.025600301 2 35 0.014775388 0.014774186 -0.025602755 3 17 0.012294732 0.012295874 0.020321829 4 17 -0.012287882 -0.012292632 -0.020320637 5 13 -0.063045922 -0.063077483 0.005271837 6 13 0.063051505 0.063074772 -0.005264076 7 17 -0.021982369 0.021998915 -0.000005780 8 17 0.021975739 -0.021994184 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.063077483 RMS 0.029938526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032909576 RMS 0.015366564 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= -2.29D-02 DEPred=-1.44D-02 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4291D-01 Trust test= 1.59D+00 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07264 0.10119 0.14373 0.15268 0.18741 Eigenvalues --- 0.18742 0.18774 0.18775 0.19242 0.19887 Eigenvalues --- 0.23271 0.30459 0.35532 0.87115 0.92581 Eigenvalues --- 2.47453 2.60930 2.84104 RFO step: Lambda=-1.12962639D-02 EMin= 7.26381642D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10476383 RMS(Int)= 0.03246818 Iteration 2 RMS(Cart)= 0.03143005 RMS(Int)= 0.00404093 Iteration 3 RMS(Cart)= 0.00003948 RMS(Int)= 0.00404083 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00404083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82732 -0.03291 -0.25836 -0.06132 -0.31967 4.50765 R2 4.82727 -0.03291 -0.25834 -0.06131 -0.31965 4.50763 R3 4.35894 -0.02654 -0.08696 0.00606 -0.08090 4.27804 R4 4.35889 -0.02653 -0.08695 0.00607 -0.08088 4.27801 R5 4.26129 0.02879 -0.00643 0.06965 0.06322 4.32450 R6 4.26157 0.02876 -0.00645 0.06965 0.06320 4.32477 R7 4.26150 0.02877 -0.00645 0.06965 0.06321 4.32471 R8 4.26133 0.02879 -0.00644 0.06965 0.06321 4.32454 A1 1.96673 0.00664 0.09534 0.02558 0.11575 2.08248 A2 1.96459 0.00107 0.01795 -0.01022 0.00067 1.96526 A3 1.96456 0.00107 0.01791 -0.01021 0.00065 1.96521 A4 1.95772 0.00102 0.02025 -0.01290 0.00062 1.95834 A5 1.95778 0.00101 0.02018 -0.01292 0.00055 1.95832 A6 1.62799 -0.01421 -0.20915 0.01677 -0.19599 1.43200 A7 1.96671 0.00664 0.09536 0.02558 0.11576 2.08247 A8 1.96463 0.00107 0.01789 -0.01022 0.00062 1.96525 A9 1.96462 0.00107 0.01792 -0.01021 0.00065 1.96527 A10 1.95770 0.00101 0.02022 -0.01291 0.00060 1.95830 A11 1.95772 0.00102 0.02024 -0.01291 0.00061 1.95833 A12 1.62800 -0.01421 -0.20915 0.01677 -0.19599 1.43200 A13 1.51361 0.01420 0.20915 -0.01677 0.19599 1.70960 A14 1.51359 0.01421 0.20915 -0.01677 0.19599 1.70958 D1 2.02625 -0.00549 -0.08219 -0.00588 -0.08499 1.94125 D2 -2.01705 0.00542 0.07629 0.00965 0.08313 -1.93392 D3 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D4 -2.02627 0.00549 0.08216 0.00589 0.08496 -1.94131 D5 2.01700 -0.00542 -0.07625 -0.00963 -0.08307 1.93393 D6 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D7 2.02649 -0.00549 -0.08219 -0.00589 -0.08499 1.94149 D8 -2.01683 0.00542 0.07625 0.00963 0.08307 -1.93376 D9 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D10 -2.02649 0.00549 0.08221 0.00590 0.08503 -1.94147 D11 2.01681 -0.00542 -0.07627 -0.00963 -0.08309 1.93371 D12 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 Item Value Threshold Converged? Maximum Force 0.032910 0.000450 NO RMS Force 0.015367 0.000300 NO Maximum Displacement 0.238123 0.001800 NO RMS Displacement 0.110907 0.001200 NO Predicted change in Energy=-2.751582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.008448 2.643124 -2.067402 2 35 0 -2.136848 -1.502305 2.067525 3 17 0 -2.093791 -1.459655 -1.944870 4 17 0 1.964921 2.600123 1.944966 5 13 0 -1.285083 -0.650567 0.008676 6 13 0 1.156445 1.791191 -0.008721 7 17 0 -1.126558 1.632347 -0.000254 8 17 0 0.997951 -0.491745 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.173958 0.000000 3 Cl 5.803117 4.012853 0.000000 4 Cl 4.012835 5.802538 6.934390 0.000000 5 Al 5.099593 2.385335 2.263840 4.987859 0.000000 6 Al 2.385344 5.099382 4.988057 2.263824 3.453049 7 Cl 3.888834 3.888758 3.778564 3.778586 2.288429 8 Cl 3.888792 3.888806 3.778661 3.778562 2.288568 6 7 8 6 Al 0.000000 7 Cl 2.288538 0.000000 8 Cl 2.288448 3.004214 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.473462 -0.895507 -0.000004 2 35 0 3.473285 0.895690 -0.000017 3 17 0 1.995854 -2.835287 0.000006 4 17 0 -1.995499 2.835239 0.000057 5 13 0 1.617749 -0.603245 0.000042 6 13 0 -1.617700 0.603163 -0.000032 7 17 0 0.000022 -0.000162 1.502093 8 17 0 -0.000049 -0.000104 -1.502121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841696 0.2035452 0.1666596 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 140.7174558757 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= 2.10D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.000004 0.000001 -0.015242 Ang= 1.75 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=3084272. 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) = -90.4559683919 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 3.7467 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 35 -0.004011646 -0.004011099 0.008523455 2 35 0.004009334 0.004009191 -0.008522678 3 17 0.007685761 0.007688516 0.015959018 4 17 -0.007682199 -0.007685978 -0.015957225 5 13 -0.031399709 -0.031422502 -0.006386970 6 13 0.031403578 0.031418584 0.006387615 7 17 -0.028896767 0.028907032 -0.000005223 8 17 0.028891648 -0.028903742 0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.031422502 RMS 0.018623719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023941157 RMS 0.010726273 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= -2.89D-02 DEPred=-2.75D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 1.4270D+00 2.0576D+00 Trust test= 1.05D+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 --- 0.08550 0.10119 0.13246 0.16932 0.17026 Eigenvalues --- 0.17026 0.17047 0.17047 0.20757 0.20809 Eigenvalues --- 0.23893 0.30459 0.35106 0.87115 0.87396 Eigenvalues --- 2.52029 2.59705 2.84104 RFO step: Lambda=-8.59979410D-03 EMin= 8.55024369D-02 Quartic linear search produced a step of 0.11004. Iteration 1 RMS(Cart)= 0.02202072 RMS(Int)= 0.00040083 Iteration 2 RMS(Cart)= 0.00027777 RMS(Int)= 0.00033186 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00033186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50765 -0.01022 -0.03518 -0.02208 -0.05725 4.45039 R2 4.50763 -0.01022 -0.03518 -0.02207 -0.05724 4.45039 R3 4.27804 -0.01927 -0.00890 0.00928 0.00038 4.27841 R4 4.27801 -0.01926 -0.00890 0.00928 0.00038 4.27839 R5 4.32450 0.02394 0.00696 0.07398 0.08093 4.40544 R6 4.32477 0.02392 0.00695 0.07398 0.08093 4.40570 R7 4.32471 0.02393 0.00696 0.07398 0.08093 4.40564 R8 4.32454 0.02394 0.00696 0.07398 0.08093 4.40547 A1 2.08248 0.00224 0.01274 0.01987 0.03231 2.11479 A2 1.96526 -0.00247 0.00007 -0.00827 -0.00873 1.95653 A3 1.96521 -0.00247 0.00007 -0.00826 -0.00872 1.95649 A4 1.95834 -0.00339 0.00007 -0.01409 -0.01458 1.94376 A5 1.95832 -0.00339 0.00006 -0.01410 -0.01460 1.94372 A6 1.43200 0.01194 -0.02157 0.02331 0.00144 1.43344 A7 2.08247 0.00224 0.01274 0.01987 0.03231 2.11478 A8 1.96525 -0.00247 0.00007 -0.00827 -0.00873 1.95651 A9 1.96527 -0.00247 0.00007 -0.00826 -0.00872 1.95655 A10 1.95830 -0.00339 0.00007 -0.01409 -0.01459 1.94371 A11 1.95833 -0.00339 0.00007 -0.01410 -0.01459 1.94374 A12 1.43200 0.01194 -0.02157 0.02331 0.00144 1.43344 A13 1.70960 -0.01194 0.02157 -0.02331 -0.00144 1.70817 A14 1.70958 -0.01194 0.02157 -0.02331 -0.00144 1.70814 D1 1.94125 0.00198 -0.00935 0.00010 -0.00895 1.93231 D2 -1.93392 -0.00090 0.00915 0.00638 0.01520 -1.91872 D3 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00008 D4 -1.94131 -0.00198 0.00935 -0.00010 0.00895 -1.93236 D5 1.93393 0.00090 -0.00914 -0.00636 -0.01517 1.91876 D6 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00008 D7 1.94149 0.00198 -0.00935 0.00010 -0.00896 1.93254 D8 -1.93376 -0.00090 0.00914 0.00636 0.01517 -1.91859 D9 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00008 D10 -1.94147 -0.00198 0.00936 -0.00009 0.00897 -1.93250 D11 1.93371 0.00090 -0.00914 -0.00636 -0.01517 1.91854 D12 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.023941 0.000450 NO RMS Force 0.010726 0.000300 NO Maximum Displacement 0.041653 0.001800 NO RMS Displacement 0.021951 0.001200 NO Predicted change in Energy=-4.848685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.997162 2.631859 -2.065931 2 35 0 -2.125599 -1.491036 2.066045 3 17 0 -2.092647 -1.458541 -1.957523 4 17 0 1.963816 2.599001 1.957611 5 13 0 -1.307125 -0.672603 0.015071 6 13 0 1.178487 1.813229 -0.015112 7 17 0 -1.147328 1.653120 -0.000247 8 17 0 1.018719 -0.512516 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.146233 0.000000 3 Cl 5.785297 4.023835 0.000000 4 Cl 4.023814 5.784762 6.945992 0.000000 5 Al 5.115502 2.355042 2.264039 5.017560 0.000000 6 Al 2.355046 5.115307 5.017744 2.264026 3.515472 7 Cl 3.887518 3.887453 3.795654 3.795670 2.331257 8 Cl 3.887490 3.887508 3.795724 3.795645 2.331396 6 7 8 6 Al 0.000000 7 Cl 2.331366 0.000000 8 Cl 2.331275 3.062962 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.456959 -0.903883 0.000009 2 35 0 3.456796 0.904054 -0.000007 3 17 0 1.993260 -2.844187 -0.000013 4 17 0 -1.992932 2.844142 0.000036 5 13 0 1.649882 -0.606339 0.000046 6 13 0 -1.649836 0.606265 -0.000041 7 17 0 0.000019 -0.000147 1.531465 8 17 0 -0.000046 -0.000103 -1.531497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5759648 0.2041077 0.1670442 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 140.1351015090 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= 2.19D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000935 Ang= 0.11 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=3084272. 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) = -90.4633677293 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 3.7502 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 35 -0.001559306 -0.001559099 0.003756886 2 35 0.001558074 0.001557935 -0.003756392 3 17 0.007215622 0.007219060 0.016454798 4 17 -0.007212860 -0.007216596 -0.016453343 5 13 -0.020095356 -0.020114042 -0.011609380 6 13 0.020098215 0.020109840 0.011609108 7 17 -0.019508368 0.019516561 -0.000003327 8 17 0.019503978 -0.019513659 0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.020114042 RMS 0.013223481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019346510 RMS 0.007973922 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= -7.40D-03 DEPred=-4.85D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.4000D+00 5.7901D-01 Trust test= 1.53D+00 RLast= 1.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08257 0.10119 0.11083 0.16995 0.16995 Eigenvalues --- 0.17024 0.17032 0.17033 0.20806 0.20894 Eigenvalues --- 0.21775 0.24355 0.30459 0.71448 0.87115 Eigenvalues --- 2.53136 2.60728 2.84104 RFO step: Lambda=-2.19774581D-03 EMin= 8.25703737D-02 Quartic linear search produced a step of 1.75840. Iteration 1 RMS(Cart)= 0.04728711 RMS(Int)= 0.00083218 Iteration 2 RMS(Cart)= 0.00127209 RMS(Int)= 0.00009133 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00009133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45039 -0.00436 -0.10068 0.01043 -0.09024 4.36015 R2 4.45039 -0.00435 -0.10066 0.01043 -0.09022 4.36016 R3 4.27841 -0.01935 0.00066 -0.02804 -0.02738 4.25103 R4 4.27839 -0.01934 0.00067 -0.02804 -0.02737 4.25102 R5 4.40544 0.01511 0.14231 -0.00386 0.13845 4.54389 R6 4.40570 0.01510 0.14231 -0.00386 0.13845 4.54415 R7 4.40564 0.01510 0.14231 -0.00386 0.13845 4.54410 R8 4.40547 0.01511 0.14231 -0.00386 0.13845 4.54392 A1 2.11479 0.00111 0.05682 -0.00348 0.05337 2.16816 A2 1.95653 -0.00165 -0.01535 -0.00050 -0.01574 1.94080 A3 1.95649 -0.00165 -0.01534 -0.00050 -0.01573 1.94076 A4 1.94376 -0.00262 -0.02564 -0.00847 -0.03394 1.90981 A5 1.94372 -0.00262 -0.02568 -0.00846 -0.03398 1.90975 A6 1.43344 0.01003 0.00253 0.03284 0.03545 1.46888 A7 2.11478 0.00111 0.05681 -0.00348 0.05337 2.16815 A8 1.95651 -0.00165 -0.01536 -0.00050 -0.01575 1.94076 A9 1.95655 -0.00165 -0.01534 -0.00050 -0.01573 1.94082 A10 1.94371 -0.00262 -0.02565 -0.00846 -0.03395 1.90975 A11 1.94374 -0.00262 -0.02565 -0.00846 -0.03395 1.90979 A12 1.43344 0.01003 0.00253 0.03284 0.03545 1.46889 A13 1.70817 -0.01003 -0.00253 -0.03284 -0.03545 1.67272 A14 1.70814 -0.01003 -0.00253 -0.03284 -0.03544 1.67270 D1 1.93231 0.00204 -0.01573 0.01200 -0.00381 1.92849 D2 -1.91872 -0.00087 0.02672 -0.00297 0.02388 -1.89484 D3 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D4 -1.93236 -0.00203 0.01574 -0.01200 0.00382 -1.92853 D5 1.91876 0.00088 -0.02668 0.00297 -0.02384 1.89492 D6 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D7 1.93254 0.00203 -0.01575 0.01199 -0.00384 1.92870 D8 -1.91859 -0.00088 0.02668 -0.00298 0.02383 -1.89475 D9 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D10 -1.93250 -0.00203 0.01577 -0.01199 0.00386 -1.92864 D11 1.91854 0.00088 -0.02668 0.00298 -0.02383 1.89471 D12 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.019347 0.000450 NO RMS Force 0.007974 0.000300 NO Maximum Displacement 0.106921 0.001800 NO RMS Displacement 0.047800 0.001200 NO Predicted change in Energy=-5.295832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.968365 2.603095 -2.063405 2 35 0 -2.096872 -1.462274 2.063501 3 17 0 -2.062315 -1.428255 -1.963972 4 17 0 1.933556 2.568709 1.964042 5 13 0 -1.326062 -0.691528 0.029926 6 13 0 1.197424 1.832158 -0.029959 7 17 0 -1.203904 1.709700 -0.000234 8 17 0 1.075292 -0.569091 0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.077057 0.000000 3 Cl 5.701584 4.027765 0.000000 4 Cl 4.027744 5.701147 6.882733 0.000000 5 Al 5.107820 2.307298 2.249548 4.999507 0.000000 6 Al 2.307293 5.107665 4.999660 2.249542 3.569392 7 Cl 3.888202 3.888163 3.799987 3.799991 2.404522 8 Cl 3.888202 3.888226 3.800007 3.799966 2.404660 6 7 8 6 Al 0.000000 7 Cl 2.404632 0.000000 8 Cl 2.404539 3.222983 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.424402 -0.891610 0.000030 2 35 0 3.424272 0.891754 0.000010 3 17 0 1.930711 -2.848856 -0.000042 4 17 0 -1.930442 2.848819 0.000000 5 13 0 1.675857 -0.613792 0.000054 6 13 0 -1.675820 0.613734 -0.000057 7 17 0 0.000011 -0.000117 1.611473 8 17 0 -0.000040 -0.000097 -1.611510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5653484 0.2066337 0.1697923 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 139.5473114094 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= 2.23D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000002 0.000000 0.002617 Ang= 0.30 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=3084272. 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) = -90.4699985453 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 3.7547 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 35 0.002487848 0.002487650 -0.005359822 2 35 -0.002487245 -0.002487144 0.005359051 3 17 0.005339244 0.005343206 0.014581760 4 17 -0.005338104 -0.005341198 -0.014581053 5 13 -0.004063864 -0.004076951 -0.019251762 6 13 0.004065478 0.004072148 0.019251551 7 17 -0.003958861 0.003964166 -0.000000546 8 17 0.003955504 -0.003961877 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251762 RMS 0.007883903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016422350 RMS 0.004509965 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= -6.63D-03 DEPred=-5.30D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 2.4000D+00 1.0090D+00 Trust test= 1.25D+00 RLast= 3.36D-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 --- 0.08167 0.09968 0.10119 0.16906 0.17198 Eigenvalues --- 0.17198 0.17287 0.17287 0.20617 0.20697 Eigenvalues --- 0.20903 0.24459 0.30459 0.68581 0.87115 Eigenvalues --- 2.56590 2.60990 2.84104 RFO step: Lambda=-1.21665575D-03 EMin= 8.16664141D-02 Quartic linear search produced a step of 0.16601. Iteration 1 RMS(Cart)= 0.01857505 RMS(Int)= 0.00011798 Iteration 2 RMS(Cart)= 0.00016937 RMS(Int)= 0.00004617 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36015 0.00639 -0.01498 0.02888 0.01390 4.37405 R2 4.36016 0.00639 -0.01498 0.02888 0.01390 4.37406 R3 4.25103 -0.01642 -0.00455 -0.01795 -0.02250 4.22853 R4 4.25102 -0.01642 -0.00454 -0.01795 -0.02250 4.22852 R5 4.54389 0.00252 0.02298 0.00051 0.02350 4.56739 R6 4.54415 0.00251 0.02298 0.00051 0.02349 4.56764 R7 4.54410 0.00252 0.02298 0.00051 0.02350 4.56759 R8 4.54392 0.00252 0.02298 0.00051 0.02350 4.56742 A1 2.16816 -0.00061 0.00886 -0.00576 0.00307 2.17123 A2 1.94080 0.00004 -0.00261 0.00145 -0.00119 1.93961 A3 1.94076 0.00004 -0.00261 0.00145 -0.00119 1.93957 A4 1.90981 -0.00063 -0.00563 -0.00302 -0.00857 1.90124 A5 1.90975 -0.00063 -0.00564 -0.00302 -0.00857 1.90117 A6 1.46888 0.00304 0.00588 0.01666 0.02257 1.49145 A7 2.16815 -0.00060 0.00886 -0.00576 0.00307 2.17122 A8 1.94076 0.00004 -0.00261 0.00145 -0.00119 1.93957 A9 1.94082 0.00003 -0.00261 0.00145 -0.00119 1.93963 A10 1.90975 -0.00063 -0.00564 -0.00302 -0.00857 1.90118 A11 1.90979 -0.00063 -0.00564 -0.00302 -0.00857 1.90122 A12 1.46889 0.00304 0.00588 0.01666 0.02257 1.49146 A13 1.67272 -0.00304 -0.00588 -0.01666 -0.02257 1.65015 A14 1.67270 -0.00304 -0.00588 -0.01666 -0.02257 1.65013 D1 1.92849 0.00118 -0.00063 0.00787 0.00724 1.93573 D2 -1.89484 -0.00035 0.00396 -0.00239 0.00167 -1.89318 D3 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D4 -1.92853 -0.00118 0.00063 -0.00787 -0.00724 -1.93577 D5 1.89492 0.00035 -0.00396 0.00239 -0.00167 1.89325 D6 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D7 1.92870 0.00118 -0.00064 0.00786 0.00723 1.93592 D8 -1.89475 -0.00035 0.00396 -0.00239 0.00166 -1.89309 D9 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D10 -1.92864 -0.00118 0.00064 -0.00787 -0.00723 -1.93587 D11 1.89471 0.00035 -0.00396 0.00239 -0.00166 1.89305 D12 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.016422 0.000450 NO RMS Force 0.004510 0.000300 NO Maximum Displacement 0.038049 0.001800 NO RMS Displacement 0.018685 0.001200 NO Predicted change in Energy=-7.251058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.967634 2.602364 -2.070300 2 35 0 -2.096151 -1.461551 2.070388 3 17 0 -2.044340 -1.410277 -1.956025 4 17 0 1.915590 2.550738 1.956091 5 13 0 -1.319544 -0.685010 0.032868 6 13 0 1.190907 1.825640 -0.032900 7 17 0 -1.224038 1.729832 -0.000231 8 17 0 1.095427 -0.589222 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.083434 0.000000 3 Cl 5.675410 4.027073 0.000000 4 Cl 4.027058 5.674997 6.831936 0.000000 5 Al 5.102517 2.314654 2.237641 4.963360 0.000000 6 Al 2.314649 5.102371 4.963506 2.237637 3.551063 7 Cl 3.902982 3.902943 3.789236 3.789241 2.416956 8 Cl 3.902982 3.903007 3.789255 3.789216 2.417092 6 7 8 6 Al 0.000000 7 Cl 2.417065 0.000000 8 Cl 2.416973 3.279928 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.432702 -0.872135 0.000030 2 35 0 3.432580 0.872271 0.000010 3 17 0 1.888086 -2.846849 -0.000043 4 17 0 -1.887831 2.846813 0.000000 5 13 0 1.663606 -0.620497 0.000052 6 13 0 -1.663573 0.620442 -0.000056 7 17 0 0.000011 -0.000111 1.639946 8 17 0 -0.000040 -0.000091 -1.639982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5648784 0.2064794 0.1703864 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 139.4235402497 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= 2.20D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003557 Ang= -0.41 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=3084272. 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) = -90.4711414366 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 3.7559 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 35 0.001747090 0.001746867 -0.003763784 2 35 -0.001746609 -0.001746568 0.003763109 3 17 0.004376685 0.004380057 0.012369414 4 17 -0.004375832 -0.004378400 -0.012368933 5 13 -0.003134232 -0.003145892 -0.015824895 6 13 0.003136030 0.003141776 0.015824645 7 17 -0.000590957 0.000596161 -0.000000038 8 17 0.000587826 -0.000594002 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.015824895 RMS 0.006340540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013832210 RMS 0.003539597 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= -1.14D-03 DEPred=-7.25D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 2.4000D+00 2.3590D-01 Trust test= 1.58D+00 RLast= 7.86D-02 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 --- 0.07433 0.10119 0.11317 0.15141 0.17362 Eigenvalues --- 0.17362 0.17475 0.17476 0.18081 0.20566 Eigenvalues --- 0.20833 0.24174 0.30459 0.42144 0.87115 Eigenvalues --- 2.57928 2.60280 2.84104 RFO step: Lambda=-8.74722915D-04 EMin= 7.43279405D-02 Quartic linear search produced a step of 1.32202. Iteration 1 RMS(Cart)= 0.02751357 RMS(Int)= 0.00017008 Iteration 2 RMS(Cart)= 0.00015628 RMS(Int)= 0.00008538 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37405 0.00449 0.01838 -0.01165 0.00673 4.38079 R2 4.37406 0.00449 0.01838 -0.01165 0.00673 4.38079 R3 4.22853 -0.01383 -0.02975 -0.03616 -0.06591 4.16262 R4 4.22852 -0.01383 -0.02974 -0.03616 -0.06590 4.16262 R5 4.56739 0.00055 0.03106 -0.00689 0.02417 4.59156 R6 4.56764 0.00055 0.03106 -0.00690 0.02416 4.59180 R7 4.56759 0.00055 0.03106 -0.00690 0.02417 4.59176 R8 4.56742 0.00055 0.03106 -0.00689 0.02417 4.59159 A1 2.17123 -0.00057 0.00406 0.00247 0.00646 2.17769 A2 1.93961 0.00033 -0.00157 0.00157 -0.00012 1.93949 A3 1.93957 0.00033 -0.00157 0.00157 -0.00012 1.93945 A4 1.90124 0.00002 -0.01133 -0.00092 -0.01212 1.88912 A5 1.90117 0.00002 -0.01133 -0.00091 -0.01212 1.88905 A6 1.49145 0.00012 0.02984 -0.00707 0.02278 1.51423 A7 2.17122 -0.00057 0.00406 0.00248 0.00647 2.17769 A8 1.93957 0.00033 -0.00157 0.00157 -0.00013 1.93944 A9 1.93963 0.00033 -0.00157 0.00156 -0.00013 1.93950 A10 1.90118 0.00002 -0.01133 -0.00091 -0.01212 1.88906 A11 1.90122 0.00002 -0.01133 -0.00091 -0.01212 1.88910 A12 1.49146 0.00012 0.02984 -0.00707 0.02278 1.51424 A13 1.65015 -0.00012 -0.02984 0.00707 -0.02278 1.62737 A14 1.65013 -0.00012 -0.02984 0.00707 -0.02278 1.62735 D1 1.93573 0.00042 0.00957 -0.00093 0.00870 1.94444 D2 -1.89318 -0.00006 0.00220 0.00336 0.00573 -1.88745 D3 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D4 -1.93577 -0.00042 -0.00957 0.00092 -0.00871 -1.94447 D5 1.89325 0.00006 -0.00221 -0.00337 -0.00573 1.88751 D6 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00006 D7 1.93592 0.00042 0.00955 -0.00094 0.00868 1.94460 D8 -1.89309 -0.00006 0.00220 0.00336 0.00571 -1.88738 D9 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00006 D10 -1.93587 -0.00042 -0.00955 0.00093 -0.00868 -1.94455 D11 1.89305 0.00006 -0.00219 -0.00336 -0.00571 1.88734 D12 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.013832 0.000450 NO RMS Force 0.003540 0.000300 NO Maximum Displacement 0.060327 0.001800 NO RMS Displacement 0.027557 0.001200 NO Predicted change in Energy=-9.381223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.967093 2.601816 -2.073550 2 35 0 -2.095629 -1.461036 2.073621 3 17 0 -2.012431 -1.378354 -1.931022 4 17 0 1.883697 2.518842 1.931080 5 13 0 -1.312769 -0.678237 0.036839 6 13 0 1.184134 1.818868 -0.036868 7 17 0 -1.244475 1.750268 -0.000223 8 17 0 1.115863 -0.609655 0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.086008 0.000000 3 Cl 5.630158 4.006360 0.000000 4 Cl 4.006358 5.629812 6.729322 0.000000 5 Al 5.096076 2.318215 2.202764 4.901720 0.000000 6 Al 2.318212 5.095957 4.901844 2.202765 3.532066 7 Cl 3.916374 3.916346 3.755797 3.755809 2.429748 8 Cl 3.916373 3.916402 3.755819 3.755786 2.429879 6 7 8 6 Al 0.000000 7 Cl 2.429854 0.000000 8 Cl 2.429763 3.337729 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.441907 -0.840474 0.000026 2 35 0 3.441808 0.840588 0.000007 3 17 0 1.826616 -2.825755 -0.000039 4 17 0 -1.826399 2.825728 0.000005 5 13 0 1.649824 -0.630098 0.000051 6 13 0 -1.649799 0.630054 -0.000053 7 17 0 0.000008 -0.000099 1.668848 8 17 0 -0.000039 -0.000074 -1.668880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5709504 0.2066328 0.1718176 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 139.7506378032 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= 1114. 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: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 0.004962 Ang= -0.57 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=3084272. 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) = -90.4723095272 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 3.7552 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 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 35 0.001283897 0.001283638 -0.003056658 2 35 -0.001283443 -0.001283345 0.003056249 3 17 0.001507374 0.001508923 0.005185562 4 17 -0.001507253 -0.001508300 -0.005185751 5 13 -0.000199091 -0.000207954 -0.008601888 6 13 0.000201282 0.000205176 0.008601765 7 17 0.002486498 -0.002481625 0.000000536 8 17 -0.002489264 0.002483487 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.008601888 RMS 0.003297762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005591636 RMS 0.001926246 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= -1.17D-03 DEPred=-9.38D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.4000D+00 3.5867D-01 Trust test= 1.25D+00 RLast= 1.20D-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 --- 0.08348 0.10119 0.10953 0.13728 0.17518 Eigenvalues --- 0.17518 0.17670 0.17670 0.17698 0.20423 Eigenvalues --- 0.20782 0.23815 0.30459 0.32840 0.87115 Eigenvalues --- 2.59217 2.59577 2.84104 RFO step: Lambda=-4.02637714D-04 EMin= 8.34809191D-02 Quartic linear search produced a step of 0.22082. Iteration 1 RMS(Cart)= 0.00772365 RMS(Int)= 0.00001415 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38079 0.00355 0.00149 0.01585 0.01734 4.39812 R2 4.38079 0.00355 0.00149 0.01585 0.01733 4.39812 R3 4.16262 -0.00559 -0.01455 -0.01025 -0.02480 4.13782 R4 4.16262 -0.00559 -0.01455 -0.01025 -0.02480 4.13782 R5 4.59156 -0.00122 0.00534 -0.01385 -0.00851 4.58305 R6 4.59180 -0.00122 0.00534 -0.01385 -0.00852 4.58329 R7 4.59176 -0.00122 0.00534 -0.01385 -0.00852 4.58324 R8 4.59159 -0.00122 0.00534 -0.01385 -0.00851 4.58307 A1 2.17769 -0.00061 0.00143 -0.00636 -0.00494 2.17275 A2 1.93949 0.00050 -0.00003 0.00206 0.00202 1.94151 A3 1.93945 0.00050 -0.00003 0.00206 0.00202 1.94147 A4 1.88912 0.00081 -0.00268 0.00484 0.00218 1.89130 A5 1.88905 0.00081 -0.00268 0.00485 0.00219 1.89124 A6 1.51423 -0.00261 0.00503 -0.00748 -0.00244 1.51179 A7 2.17769 -0.00061 0.00143 -0.00636 -0.00494 2.17275 A8 1.93944 0.00050 -0.00003 0.00207 0.00202 1.94147 A9 1.93950 0.00050 -0.00003 0.00206 0.00202 1.94152 A10 1.88906 0.00081 -0.00268 0.00484 0.00219 1.89125 A11 1.88910 0.00081 -0.00268 0.00484 0.00219 1.89129 A12 1.51424 -0.00261 0.00503 -0.00748 -0.00244 1.51179 A13 1.62737 0.00261 -0.00503 0.00748 0.00244 1.62981 A14 1.62735 0.00261 -0.00503 0.00748 0.00244 1.62979 D1 1.94444 -0.00044 0.00192 -0.00053 0.00140 1.94583 D2 -1.88745 -0.00003 0.00126 -0.00289 -0.00161 -1.88906 D3 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D4 -1.94447 0.00044 -0.00192 0.00053 -0.00140 -1.94587 D5 1.88751 0.00003 -0.00127 0.00288 0.00160 1.88911 D6 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D7 1.94460 -0.00044 0.00192 -0.00053 0.00139 1.94599 D8 -1.88738 -0.00003 0.00126 -0.00289 -0.00161 -1.88899 D9 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D10 -1.94455 0.00044 -0.00192 0.00053 -0.00140 -1.94595 D11 1.88734 0.00003 -0.00126 0.00289 0.00161 1.88895 D12 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.005592 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.020299 0.001800 NO RMS Displacement 0.007730 0.001200 NO Predicted change in Energy=-2.427985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.974564 2.609278 -2.075293 2 35 0 -2.103097 -1.468513 2.075357 3 17 0 -2.009255 -1.375164 -1.920282 4 17 0 1.880518 2.515668 1.920339 5 13 0 -1.311922 -0.677395 0.034547 6 13 0 1.183288 1.818025 -0.034576 7 17 0 -1.240763 1.746556 -0.000221 8 17 0 1.112151 -0.605942 0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.105180 0.000000 3 Cl 5.636543 3.997831 0.000000 4 Cl 3.997834 5.636214 6.709641 0.000000 5 Al 5.104373 2.327387 2.189638 4.893212 0.000000 6 Al 2.327386 5.104260 4.893330 2.189640 3.529585 7 Cl 3.922823 3.922793 3.744643 3.744660 2.425244 8 Cl 3.922815 3.922845 3.744675 3.744638 2.425371 6 7 8 6 Al 0.000000 7 Cl 2.425347 0.000000 8 Cl 2.425258 3.327229 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.453243 -0.834414 0.000020 2 35 0 3.453148 0.834521 0.000003 3 17 0 1.823467 -2.816067 -0.000032 4 17 0 -1.823260 2.816042 0.000013 5 13 0 1.647176 -0.633537 0.000048 6 13 0 -1.647152 0.633495 -0.000049 7 17 0 0.000010 -0.000097 1.663600 8 17 0 -0.000040 -0.000067 -1.663629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5751060 0.2058061 0.1714751 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 139.8908672118 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= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.11D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000750 Ang= -0.09 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=3084272. 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) = -90.4726581677 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 3.7544 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 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 35 0.000459808 0.000459614 -0.001245862 2 35 -0.000459607 -0.000459547 0.001245787 3 17 0.000453146 0.000453818 0.002160948 4 17 -0.000453144 -0.000453558 -0.002161265 5 13 -0.000446176 -0.000454276 -0.003936790 6 13 0.000448651 0.000452174 0.003936546 7 17 0.001775396 -0.001770353 0.000000456 8 17 -0.001778075 0.001772128 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936790 RMS 0.001561335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002326007 RMS 0.001106178 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 9 10 11 12 13 DE= -3.49D-04 DEPred=-2.43D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 2.4000D+00 1.4222D-01 Trust test= 1.44D+00 RLast= 4.74D-02 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 --- 0.07556 0.10119 0.11760 0.13789 0.16948 Eigenvalues --- 0.17503 0.17503 0.17656 0.17656 0.20425 Eigenvalues --- 0.20783 0.20931 0.25276 0.30459 0.87115 Eigenvalues --- 2.59025 2.59559 2.84104 RFO step: Lambda=-1.18025037D-04 EMin= 7.55594158D-02 Quartic linear search produced a step of 0.77646. Iteration 1 RMS(Cart)= 0.01057663 RMS(Int)= 0.00003680 Iteration 2 RMS(Cart)= 0.00005701 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39812 0.00141 0.01346 -0.00210 0.01136 4.40948 R2 4.39812 0.00141 0.01346 -0.00210 0.01135 4.40948 R3 4.13782 -0.00222 -0.01926 0.00173 -0.01753 4.12029 R4 4.13782 -0.00222 -0.01926 0.00173 -0.01753 4.12030 R5 4.58305 -0.00063 -0.00661 -0.00475 -0.01136 4.57169 R6 4.58329 -0.00063 -0.00661 -0.00475 -0.01137 4.57192 R7 4.58324 -0.00063 -0.00661 -0.00475 -0.01137 4.57188 R8 4.58307 -0.00063 -0.00661 -0.00475 -0.01136 4.57171 A1 2.17275 -0.00041 -0.00384 -0.00113 -0.00497 2.16778 A2 1.94151 0.00028 0.00157 -0.00011 0.00145 1.94296 A3 1.94147 0.00028 0.00157 -0.00011 0.00145 1.94292 A4 1.89130 0.00079 0.00169 0.00440 0.00611 1.89741 A5 1.89124 0.00079 0.00170 0.00440 0.00612 1.89736 A6 1.51179 -0.00233 -0.00190 -0.01020 -0.01209 1.49970 A7 2.17275 -0.00041 -0.00383 -0.00113 -0.00497 2.16778 A8 1.94147 0.00028 0.00157 -0.00011 0.00145 1.94292 A9 1.94152 0.00028 0.00157 -0.00011 0.00145 1.94297 A10 1.89125 0.00079 0.00170 0.00440 0.00611 1.89736 A11 1.89129 0.00079 0.00170 0.00440 0.00611 1.89740 A12 1.51179 -0.00233 -0.00190 -0.01020 -0.01209 1.49970 A13 1.62981 0.00233 0.00190 0.01020 0.01209 1.64190 A14 1.62979 0.00233 0.00190 0.01020 0.01209 1.64188 D1 1.94583 -0.00059 0.00109 -0.00415 -0.00306 1.94277 D2 -1.88906 -0.00011 -0.00125 -0.00148 -0.00271 -1.89176 D3 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D4 -1.94587 0.00059 -0.00109 0.00415 0.00306 -1.94281 D5 1.88911 0.00011 0.00124 0.00148 0.00270 1.89181 D6 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D7 1.94599 -0.00059 0.00108 -0.00415 -0.00307 1.94292 D8 -1.88899 -0.00011 -0.00125 -0.00148 -0.00271 -1.89169 D9 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D10 -1.94595 0.00059 -0.00108 0.00415 0.00307 -1.94288 D11 1.88895 0.00011 0.00125 0.00148 0.00271 1.89166 D12 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.019771 0.001800 NO RMS Displacement 0.010541 0.001200 NO Predicted change in Energy=-1.441450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.982846 2.617553 -2.074297 2 35 0 -2.111377 -1.476801 2.074357 3 17 0 -2.015082 -1.380981 -1.913159 4 17 0 1.886342 2.521498 1.913213 5 13 0 -1.315953 -0.681432 0.029993 6 13 0 1.187320 1.822062 -0.030020 7 17 0 -1.230301 1.736095 -0.000217 8 17 0 1.101689 -0.595480 0.000062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.123042 0.000000 3 Cl 5.656648 3.989829 0.000000 4 Cl 3.989833 5.656335 6.715026 0.000000 5 Al 5.117950 2.333396 2.180364 4.905097 0.000000 6 Al 2.333396 5.117841 4.905209 2.180366 3.540827 7 Cl 3.924678 3.924646 3.740506 3.740526 2.419232 8 Cl 3.924663 3.924694 3.740547 3.740505 2.419355 6 7 8 6 Al 0.000000 7 Cl 2.419333 0.000000 8 Cl 2.419245 3.297639 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.461576 -0.837944 0.000015 2 35 0 3.461486 0.838045 -0.000001 3 17 0 1.840976 -2.807868 -0.000024 4 17 0 -1.840779 2.807846 0.000021 5 13 0 1.652375 -0.635677 0.000046 6 13 0 -1.652352 0.635637 -0.000045 7 17 0 0.000011 -0.000095 1.648807 8 17 0 -0.000040 -0.000061 -1.648832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5787791 0.2048811 0.1707587 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 139.9972781803 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= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 GSVD: received Info= 1 from GESDD. 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: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000943 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4728267756 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 3.7535 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 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 35 -0.000037672 -0.000037778 -0.000120907 2 35 0.000037685 0.000037724 0.000121023 3 17 -0.000270375 -0.000270328 -0.000037823 4 17 0.000270321 0.000270361 0.000037499 5 13 -0.000453301 -0.000460854 -0.000609885 6 13 0.000455928 0.000459197 0.000609570 7 17 0.000250702 -0.000245603 0.000000249 8 17 -0.000253287 0.000247280 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609885 RMS 0.000299913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939492 RMS 0.000419035 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.69D-04 DEPred=-1.44D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 2.4000D+00 1.4223D-01 Trust test= 1.17D+00 RLast= 4.74D-02 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 --- 0.07552 0.10119 0.11462 0.13155 0.17289 Eigenvalues --- 0.17420 0.17420 0.17557 0.17557 0.19017 Eigenvalues --- 0.20491 0.20812 0.25128 0.30459 0.87115 Eigenvalues --- 2.58358 2.59934 2.84104 RFO step: Lambda=-2.83510925D-05 EMin= 7.55230056D-02 Quartic linear search produced a step of 0.21995. Iteration 1 RMS(Cart)= 0.00609540 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40948 0.00008 0.00250 -0.00044 0.00206 4.41154 R2 4.40948 0.00008 0.00250 -0.00044 0.00206 4.41154 R3 4.12029 0.00021 -0.00385 0.00382 -0.00004 4.12025 R4 4.12030 0.00021 -0.00385 0.00382 -0.00004 4.12026 R5 4.57169 0.00024 -0.00250 0.00119 -0.00131 4.57037 R6 4.57192 0.00023 -0.00250 0.00118 -0.00132 4.57060 R7 4.57188 0.00023 -0.00250 0.00118 -0.00132 4.57056 R8 4.57171 0.00024 -0.00250 0.00118 -0.00131 4.57040 A1 2.16778 -0.00023 -0.00109 -0.00043 -0.00153 2.16625 A2 1.94296 -0.00004 0.00032 -0.00094 -0.00063 1.94233 A3 1.94292 -0.00004 0.00032 -0.00094 -0.00063 1.94229 A4 1.89741 0.00052 0.00134 0.00256 0.00392 1.90133 A5 1.89736 0.00052 0.00135 0.00256 0.00392 1.90128 A6 1.49970 -0.00094 -0.00266 -0.00381 -0.00646 1.49324 A7 2.16778 -0.00023 -0.00109 -0.00043 -0.00153 2.16625 A8 1.94292 -0.00004 0.00032 -0.00094 -0.00063 1.94229 A9 1.94297 -0.00004 0.00032 -0.00094 -0.00063 1.94233 A10 1.89736 0.00052 0.00134 0.00256 0.00392 1.90128 A11 1.89740 0.00052 0.00134 0.00256 0.00392 1.90132 A12 1.49970 -0.00094 -0.00266 -0.00381 -0.00646 1.49324 A13 1.64190 0.00094 0.00266 0.00381 0.00646 1.64836 A14 1.64188 0.00094 0.00266 0.00381 0.00647 1.64835 D1 1.94277 -0.00041 -0.00067 -0.00257 -0.00324 1.93953 D2 -1.89176 -0.00026 -0.00060 -0.00153 -0.00212 -1.89388 D3 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D4 -1.94281 0.00041 0.00067 0.00257 0.00324 -1.93957 D5 1.89181 0.00026 0.00059 0.00153 0.00212 1.89393 D6 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D7 1.94292 -0.00041 -0.00068 -0.00257 -0.00324 1.93968 D8 -1.89169 -0.00026 -0.00060 -0.00154 -0.00212 -1.89381 D9 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D10 -1.94288 0.00041 0.00067 0.00257 0.00324 -1.93964 D11 1.89166 0.00026 0.00060 0.00154 0.00212 1.89377 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.012701 0.001800 NO RMS Displacement 0.006089 0.001200 NO Predicted change in Energy=-2.000386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.985400 2.620104 -2.073166 2 35 0 -2.113930 -1.479357 2.073224 3 17 0 -2.021800 -1.387697 -1.913830 4 17 0 1.893061 2.528220 1.913881 5 13 0 -1.319388 -0.684869 0.026931 6 13 0 1.190755 1.825499 -0.026959 7 17 0 -1.225914 1.731708 -0.000214 8 17 0 1.097302 -0.591093 0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.127597 0.000000 3 Cl 5.669701 3.989172 0.000000 4 Cl 3.989175 5.669395 6.731413 0.000000 5 Al 5.123952 2.334485 2.180345 4.919792 0.000000 6 Al 2.334485 5.123844 4.919900 2.180347 3.550446 7 Cl 3.924145 3.924112 3.745137 3.745157 2.418537 8 Cl 3.924129 3.924159 3.745179 3.745136 2.418658 6 7 8 6 Al 0.000000 7 Cl 2.418636 0.000000 8 Cl 2.418550 3.285230 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.462401 -0.844195 0.000014 2 35 0 3.462311 0.844294 -0.000002 3 17 0 1.856551 -2.807421 -0.000023 4 17 0 -1.856359 2.807400 0.000022 5 13 0 1.657327 -0.636197 0.000045 6 13 0 -1.657304 0.636158 -0.000043 7 17 0 0.000013 -0.000093 1.642603 8 17 0 -0.000039 -0.000059 -1.642627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5787267 0.2045164 0.1703366 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 139.9442596406 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= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.14D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001123 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4728535074 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 3.7534 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 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 35 -0.000098022 -0.000098093 0.000075295 2 35 0.000097996 0.000098017 -0.000075214 3 17 -0.000204654 -0.000204625 -0.000016753 4 17 0.000204639 0.000204666 0.000016506 5 13 -0.000359538 -0.000366913 -0.000322978 6 13 0.000362092 0.000365324 0.000322680 7 17 -0.000246806 0.000251839 0.000000159 8 17 0.000244293 -0.000250215 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366913 RMS 0.000223734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364301 RMS 0.000230787 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -2.67D-05 DEPred=-2.00D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.4000D+00 5.2844D-02 Trust test= 1.34D+00 RLast= 1.76D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.06965 0.09665 0.10119 0.12457 0.14684 Eigenvalues --- 0.17377 0.17377 0.17500 0.17500 0.20536 Eigenvalues --- 0.20824 0.21853 0.24976 0.30459 0.87115 Eigenvalues --- 2.58043 2.60189 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-5.37680371D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52878 -0.52878 Iteration 1 RMS(Cart)= 0.00459408 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41154 -0.00013 0.00109 -0.00074 0.00034 4.41188 R2 4.41154 -0.00013 0.00109 -0.00074 0.00034 4.41188 R3 4.12025 0.00015 -0.00002 0.00036 0.00034 4.12060 R4 4.12026 0.00015 -0.00002 0.00036 0.00034 4.12060 R5 4.57037 0.00036 -0.00069 0.00280 0.00210 4.57248 R6 4.57060 0.00036 -0.00070 0.00280 0.00210 4.57270 R7 4.57056 0.00036 -0.00070 0.00280 0.00210 4.57266 R8 4.57040 0.00036 -0.00070 0.00280 0.00210 4.57250 A1 2.16625 -0.00016 -0.00081 -0.00005 -0.00086 2.16539 A2 1.94233 -0.00014 -0.00033 -0.00122 -0.00156 1.94077 A3 1.94229 -0.00014 -0.00033 -0.00121 -0.00156 1.94073 A4 1.90133 0.00032 0.00207 0.00130 0.00338 1.90470 A5 1.90128 0.00032 0.00207 0.00130 0.00338 1.90466 A6 1.49324 -0.00019 -0.00342 -0.00008 -0.00350 1.48974 A7 2.16625 -0.00016 -0.00081 -0.00005 -0.00086 2.16539 A8 1.94229 -0.00014 -0.00033 -0.00121 -0.00156 1.94073 A9 1.94233 -0.00014 -0.00033 -0.00122 -0.00156 1.94077 A10 1.90128 0.00032 0.00207 0.00130 0.00338 1.90466 A11 1.90132 0.00032 0.00207 0.00130 0.00338 1.90470 A12 1.49324 -0.00019 -0.00342 -0.00008 -0.00350 1.48974 A13 1.64836 0.00019 0.00342 0.00008 0.00350 1.65186 A14 1.64835 0.00019 0.00342 0.00008 0.00350 1.65185 D1 1.93953 -0.00023 -0.00171 -0.00142 -0.00312 1.93640 D2 -1.89388 -0.00028 -0.00112 -0.00139 -0.00250 -1.89638 D3 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D4 -1.93957 0.00023 0.00171 0.00142 0.00312 -1.93644 D5 1.89393 0.00028 0.00112 0.00139 0.00250 1.89642 D6 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D7 1.93968 -0.00023 -0.00172 -0.00142 -0.00313 1.93655 D8 -1.89381 -0.00028 -0.00112 -0.00139 -0.00250 -1.89632 D9 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D10 -1.93964 0.00023 0.00171 0.00142 0.00313 -1.93651 D11 1.89377 0.00028 0.00112 0.00139 0.00251 1.89628 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000231 0.000300 YES Maximum Displacement 0.010858 0.001800 NO RMS Displacement 0.004593 0.001200 NO Predicted change in Energy=-8.435009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.986136 2.620838 -2.071650 2 35 0 -2.114669 -1.480096 2.071705 3 17 0 -2.027541 -1.393438 -1.914987 4 17 0 1.898806 2.533965 1.915035 5 13 0 -1.322029 -0.687512 0.023730 6 13 0 1.193395 1.828141 -0.023757 7 17 0 -1.224250 1.730043 -0.000211 8 17 0 1.095636 -0.589428 0.000066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.127528 0.000000 3 Cl 5.678781 3.988586 0.000000 4 Cl 3.988587 5.678487 6.746092 0.000000 5 Al 5.126378 2.334668 2.180527 4.932416 0.000000 6 Al 2.334667 5.126274 4.932519 2.180529 3.557825 7 Cl 3.923130 3.923096 3.750703 3.750724 2.419650 8 Cl 3.923112 3.923141 3.750746 3.750703 2.419769 6 7 8 6 Al 0.000000 7 Cl 2.419748 0.000000 8 Cl 2.419663 3.280521 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.460897 -0.850193 0.000013 2 35 0 3.460810 0.850288 -0.000003 3 17 0 1.869978 -2.807316 -0.000021 4 17 0 -1.869794 2.807295 0.000023 5 13 0 1.661039 -0.636822 0.000044 6 13 0 -1.661016 0.636784 -0.000042 7 17 0 0.000014 -0.000090 1.640249 8 17 0 -0.000038 -0.000056 -1.640272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5780305 0.2043515 0.1700999 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 139.8738238973 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= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.16D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001056 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4728649293 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 3.7535 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 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 35 -0.000080506 -0.000080553 0.000090180 2 35 0.000080470 0.000080479 -0.000090171 3 17 -0.000115754 -0.000115714 0.000050935 4 17 0.000115761 0.000115761 -0.000051127 5 13 -0.000109031 -0.000116119 -0.000244680 6 13 0.000111463 0.000114599 0.000244446 7 17 -0.000313495 0.000318408 0.000000123 8 17 0.000311092 -0.000316861 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318408 RMS 0.000166880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242082 RMS 0.000161089 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 Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.14D-05 DEPred=-8.44D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 2.4000D+00 4.1145D-02 Trust test= 1.35D+00 RLast= 1.37D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04944 0.07824 0.10119 0.12316 0.14316 Eigenvalues --- 0.17357 0.17357 0.17465 0.17465 0.20569 Eigenvalues --- 0.20823 0.22608 0.26501 0.30459 0.87115 Eigenvalues --- 2.57899 2.60354 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.55279750D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.42078 -2.08871 0.66794 Iteration 1 RMS(Cart)= 0.00371024 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41188 -0.00013 -0.00089 0.00079 -0.00010 4.41178 R2 4.41188 -0.00013 -0.00089 0.00079 -0.00010 4.41179 R3 4.12060 0.00003 0.00051 -0.00056 -0.00004 4.12056 R4 4.12060 0.00003 0.00051 -0.00056 -0.00004 4.12056 R5 4.57248 0.00023 0.00387 -0.00056 0.00331 4.57579 R6 4.57270 0.00022 0.00386 -0.00056 0.00330 4.57600 R7 4.57266 0.00023 0.00386 -0.00056 0.00330 4.57597 R8 4.57250 0.00023 0.00387 -0.00056 0.00331 4.57581 A1 2.16539 -0.00011 -0.00020 -0.00085 -0.00105 2.16434 A2 1.94077 -0.00015 -0.00179 -0.00064 -0.00243 1.93834 A3 1.94073 -0.00015 -0.00179 -0.00064 -0.00243 1.93830 A4 1.90470 0.00016 0.00218 0.00107 0.00324 1.90795 A5 1.90466 0.00016 0.00218 0.00107 0.00324 1.90790 A6 1.48974 0.00019 -0.00065 0.00051 -0.00015 1.48959 A7 2.16539 -0.00011 -0.00020 -0.00085 -0.00105 2.16434 A8 1.94073 -0.00015 -0.00179 -0.00064 -0.00243 1.93831 A9 1.94077 -0.00015 -0.00179 -0.00064 -0.00243 1.93834 A10 1.90466 0.00016 0.00218 0.00107 0.00324 1.90790 A11 1.90470 0.00016 0.00218 0.00107 0.00324 1.90794 A12 1.48974 0.00019 -0.00065 0.00051 -0.00015 1.48959 A13 1.65186 -0.00019 0.00065 -0.00051 0.00015 1.65201 A14 1.65185 -0.00019 0.00065 -0.00051 0.00015 1.65199 D1 1.93640 -0.00010 -0.00227 -0.00053 -0.00281 1.93360 D2 -1.89638 -0.00024 -0.00214 -0.00134 -0.00349 -1.89987 D3 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D4 -1.93644 0.00010 0.00227 0.00053 0.00281 -1.93364 D5 1.89642 0.00024 0.00214 0.00134 0.00349 1.89991 D6 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D7 1.93655 -0.00010 -0.00228 -0.00053 -0.00281 1.93373 D8 -1.89632 -0.00024 -0.00214 -0.00134 -0.00349 -1.89981 D9 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D10 -1.93651 0.00010 0.00228 0.00053 0.00281 -1.93370 D11 1.89628 0.00024 0.00214 0.00134 0.00349 1.89977 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.008525 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-3.483340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.984974 2.619674 -2.069604 2 35 0 -2.113512 -1.478941 2.069655 3 17 0 -2.032044 -1.397941 -1.916101 4 17 0 1.903315 2.538476 1.916144 5 13 0 -1.323053 -0.688540 0.020051 6 13 0 1.194419 1.829168 -0.020079 7 17 0 -1.224997 1.730791 -0.000206 8 17 0 1.096382 -0.590175 0.000071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.122478 0.000000 3 Cl 5.683417 3.987411 0.000000 4 Cl 3.987411 5.683142 6.757850 0.000000 5 Al 5.123864 2.334616 2.180506 4.941483 0.000000 6 Al 2.334616 5.123766 4.941578 2.180507 3.560636 7 Cl 3.921280 3.921245 3.756453 3.756473 2.421401 8 Cl 3.921260 3.921288 3.756494 3.756453 2.421517 6 7 8 6 Al 0.000000 7 Cl 2.421497 0.000000 8 Cl 2.421413 3.282634 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.456951 -0.855639 0.000012 2 35 0 3.456870 0.855728 -0.000004 3 17 0 1.880954 -2.807049 -0.000020 4 17 0 -1.880782 2.807029 0.000023 5 13 0 1.662269 -0.637537 0.000042 6 13 0 -1.662247 0.637501 -0.000041 7 17 0 0.000015 -0.000084 1.641306 8 17 0 -0.000036 -0.000052 -1.641327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5769481 0.2044299 0.1700881 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 139.8110027711 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= 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: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000960 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4728720596 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 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 35 -0.000041576 -0.000041605 0.000042192 2 35 0.000041535 0.000041541 -0.000042255 3 17 -0.000031735 -0.000031688 0.000056140 4 17 0.000031754 0.000031733 -0.000056280 5 13 0.000095289 0.000088592 -0.000142321 6 13 -0.000093031 -0.000090005 0.000142163 7 17 -0.000071470 0.000076232 0.000000121 8 17 0.000069234 -0.000074800 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142321 RMS 0.000069606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178672 RMS 0.000083916 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 9 10 11 12 13 14 15 16 17 DE= -7.13D-06 DEPred=-3.48D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 2.4000D+00 4.1567D-02 Trust test= 2.05D+00 RLast= 1.39D-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 --- 0.03499 0.08339 0.10119 0.11975 0.14144 Eigenvalues --- 0.17365 0.17365 0.17455 0.17456 0.20357 Eigenvalues --- 0.20585 0.20805 0.25722 0.30459 0.87115 Eigenvalues --- 2.57926 2.60384 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-6.67870148D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.37239 -2.88184 2.13651 -0.62705 Iteration 1 RMS(Cart)= 0.00215592 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41178 -0.00006 0.00064 -0.00076 -0.00012 4.41166 R2 4.41179 -0.00006 0.00064 -0.00076 -0.00012 4.41166 R3 4.12056 -0.00003 -0.00060 0.00021 -0.00039 4.12017 R4 4.12056 -0.00003 -0.00060 0.00021 -0.00039 4.12017 R5 4.57579 -0.00002 0.00054 -0.00044 0.00010 4.57589 R6 4.57600 -0.00002 0.00054 -0.00044 0.00009 4.57610 R7 4.57597 -0.00002 0.00054 -0.00044 0.00010 4.57606 R8 4.57581 -0.00002 0.00054 -0.00044 0.00010 4.57591 A1 2.16434 -0.00003 -0.00110 0.00009 -0.00101 2.16333 A2 1.93834 -0.00009 -0.00138 -0.00025 -0.00163 1.93671 A3 1.93830 -0.00009 -0.00138 -0.00025 -0.00163 1.93667 A4 1.90795 0.00005 0.00181 0.00017 0.00198 1.90993 A5 1.90790 0.00005 0.00181 0.00017 0.00199 1.90989 A6 1.48959 0.00018 0.00103 0.00004 0.00107 1.49066 A7 2.16434 -0.00003 -0.00110 0.00009 -0.00101 2.16332 A8 1.93831 -0.00009 -0.00138 -0.00025 -0.00163 1.93668 A9 1.93834 -0.00009 -0.00138 -0.00025 -0.00163 1.93672 A10 1.90790 0.00005 0.00181 0.00017 0.00199 1.90989 A11 1.90794 0.00005 0.00181 0.00017 0.00198 1.90992 A12 1.48959 0.00018 0.00103 0.00004 0.00107 1.49067 A13 1.65201 -0.00018 -0.00103 -0.00004 -0.00107 1.65094 A14 1.65199 -0.00018 -0.00103 -0.00004 -0.00107 1.65092 D1 1.93360 -0.00003 -0.00117 -0.00026 -0.00143 1.93217 D2 -1.89987 -0.00012 -0.00234 -0.00020 -0.00254 -1.90241 D3 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D4 -1.93364 0.00003 0.00117 0.00026 0.00143 -1.93221 D5 1.89991 0.00012 0.00234 0.00020 0.00254 1.90245 D6 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D7 1.93373 -0.00003 -0.00117 -0.00026 -0.00144 1.93230 D8 -1.89981 -0.00012 -0.00234 -0.00021 -0.00255 -1.90236 D9 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D10 -1.93370 0.00003 0.00117 0.00026 0.00144 -1.93226 D11 1.89977 0.00012 0.00234 0.00021 0.00255 1.90232 D12 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.004474 0.001800 NO RMS Displacement 0.002155 0.001200 NO Predicted change in Energy=-7.140019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.983263 2.617962 -2.068036 2 35 0 -2.111806 -1.477237 2.068082 3 17 0 -2.033832 -1.399727 -1.916500 4 17 0 1.905109 2.540271 1.916538 5 13 0 -1.322475 -0.687963 0.017685 6 13 0 1.193841 1.828592 -0.017712 7 17 0 -1.225696 1.731491 -0.000202 8 17 0 1.097080 -0.590875 0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.116721 0.000000 3 Cl 5.683471 3.986099 0.000000 4 Cl 3.986098 5.683216 6.762471 0.000000 5 Al 5.119305 2.334551 2.180300 4.944132 0.000000 6 Al 2.334550 5.119213 4.944220 2.180301 3.558953 7 Cl 3.919080 3.919046 3.758963 3.758984 2.421455 8 Cl 3.919061 3.919087 3.759004 3.758964 2.421566 6 7 8 6 Al 0.000000 7 Cl 2.421548 0.000000 8 Cl 2.421466 3.284611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.453318 -0.858321 0.000010 2 35 0 3.453243 0.858404 -0.000004 3 17 0 1.885795 -2.806579 -0.000019 4 17 0 -1.885636 2.806560 0.000024 5 13 0 1.661238 -0.637874 0.000042 6 13 0 -1.661217 0.637840 -0.000039 7 17 0 0.000015 -0.000079 1.642296 8 17 0 -0.000034 -0.000047 -1.642315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5764322 0.2046479 0.1702201 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 139.8100783026 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= 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: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000488 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4728738765 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 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 35 -0.000013259 -0.000013281 -0.000005080 2 35 0.000013208 0.000013226 0.000005009 3 17 0.000003624 0.000003663 0.000001930 4 17 -0.000003593 -0.000003621 -0.000002024 5 13 0.000047407 0.000040986 -0.000033187 6 13 -0.000045301 -0.000042295 0.000033035 7 17 0.000014582 -0.000009942 0.000000113 8 17 -0.000016667 0.000011264 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047407 RMS 0.000021881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046790 RMS 0.000024613 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 9 10 11 12 13 14 15 16 17 18 DE= -1.82D-06 DEPred=-7.14D-07 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 8.21D-03 DXNew= 2.4000D+00 2.4638D-02 Trust test= 2.54D+00 RLast= 8.21D-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 --- 0.03135 0.09729 0.10119 0.11624 0.12811 Eigenvalues --- 0.14891 0.17379 0.17379 0.17459 0.17460 Eigenvalues --- 0.20589 0.20789 0.23749 0.30459 0.87115 Eigenvalues --- 2.57978 2.60332 2.84102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.63597584D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44577 -0.72157 0.43236 -0.22129 0.06473 Iteration 1 RMS(Cart)= 0.00052201 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41166 0.00000 -0.00011 0.00007 -0.00004 4.41162 R2 4.41166 0.00000 -0.00011 0.00007 -0.00004 4.41162 R3 4.12017 0.00000 -0.00011 0.00005 -0.00006 4.12011 R4 4.12017 0.00000 -0.00011 0.00005 -0.00006 4.12011 R5 4.57589 -0.00003 -0.00045 -0.00001 -0.00046 4.57543 R6 4.57610 -0.00004 -0.00045 -0.00001 -0.00046 4.57563 R7 4.57606 -0.00004 -0.00045 -0.00001 -0.00046 4.57560 R8 4.57591 -0.00004 -0.00045 -0.00001 -0.00046 4.57545 A1 2.16333 0.00002 -0.00020 0.00014 -0.00006 2.16327 A2 1.93671 -0.00003 -0.00026 -0.00009 -0.00034 1.93637 A3 1.93667 -0.00003 -0.00026 -0.00009 -0.00034 1.93633 A4 1.90993 0.00000 0.00027 -0.00002 0.00025 1.91018 A5 1.90989 0.00000 0.00027 -0.00002 0.00025 1.91014 A6 1.49066 0.00005 0.00039 0.00001 0.00040 1.49107 A7 2.16332 0.00002 -0.00020 0.00014 -0.00006 2.16327 A8 1.93668 -0.00003 -0.00026 -0.00009 -0.00034 1.93634 A9 1.93672 -0.00003 -0.00026 -0.00009 -0.00035 1.93637 A10 1.90989 0.00000 0.00027 -0.00002 0.00025 1.91014 A11 1.90992 0.00000 0.00027 -0.00002 0.00025 1.91017 A12 1.49067 0.00005 0.00039 0.00001 0.00040 1.49107 A13 1.65094 -0.00005 -0.00039 -0.00001 -0.00040 1.65053 A14 1.65092 -0.00005 -0.00039 -0.00001 -0.00040 1.65052 D1 1.93217 -0.00001 -0.00014 -0.00009 -0.00024 1.93193 D2 -1.90241 -0.00001 -0.00043 0.00001 -0.00041 -1.90282 D3 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D4 -1.93221 0.00002 0.00014 0.00009 0.00024 -1.93197 D5 1.90245 0.00001 0.00042 -0.00001 0.00041 1.90286 D6 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D7 1.93230 -0.00002 -0.00014 -0.00009 -0.00024 1.93206 D8 -1.90236 -0.00001 -0.00043 0.00001 -0.00042 -1.90278 D9 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D10 -1.93226 0.00002 0.00014 0.00009 0.00024 -1.93202 D11 1.90232 0.00001 0.00043 -0.00001 0.00042 1.90274 D12 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-7.356842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.3345 -DE/DX = 0.0 ! ! R2 R(2,5) 2.3346 -DE/DX = 0.0 ! ! R3 R(3,5) 2.1803 -DE/DX = 0.0 ! ! R4 R(4,6) 2.1803 -DE/DX = 0.0 ! ! R5 R(5,7) 2.4215 -DE/DX = 0.0 ! ! R6 R(5,8) 2.4216 -DE/DX = 0.0 ! ! R7 R(6,7) 2.4215 -DE/DX = 0.0 ! ! R8 R(6,8) 2.4215 -DE/DX = 0.0 ! ! A1 A(2,5,3) 123.9494 -DE/DX = 0.0 ! ! A2 A(2,5,7) 110.9655 -DE/DX = 0.0 ! ! A3 A(2,5,8) 110.9633 -DE/DX = 0.0 ! ! A4 A(3,5,7) 109.4309 -DE/DX = 0.0 ! ! A5 A(3,5,8) 109.4286 -DE/DX = 0.0 ! ! A6 A(7,5,8) 85.4087 -DE/DX = 0.0 ! ! A7 A(1,6,4) 123.9493 -DE/DX = 0.0 ! ! A8 A(1,6,7) 110.9636 -DE/DX = 0.0 ! ! A9 A(1,6,8) 110.9657 -DE/DX = 0.0 ! ! A10 A(4,6,7) 109.4284 -DE/DX = 0.0 ! ! A11 A(4,6,8) 109.4305 -DE/DX = 0.0 ! ! A12 A(7,6,8) 85.4088 -DE/DX = 0.0 ! ! A13 A(5,7,6) 94.5916 -DE/DX = 0.0 ! ! A14 A(5,8,6) 94.5909 -DE/DX = 0.0 ! ! D1 D(2,5,7,6) 110.7051 -DE/DX = 0.0 ! ! D2 D(3,5,7,6) -109.0 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) -0.0024 -DE/DX = 0.0 ! ! D4 D(2,5,8,6) -110.7073 -DE/DX = 0.0 ! ! D5 D(3,5,8,6) 109.0023 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) 0.0024 -DE/DX = 0.0 ! ! D7 D(1,6,7,5) 110.7124 -DE/DX = 0.0 ! ! D8 D(4,6,7,5) -108.9972 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) 0.0024 -DE/DX = 0.0 ! ! D10 D(1,6,8,5) -110.7103 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) 108.995 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) -0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.983263 2.617962 -2.068036 2 35 0 -2.111806 -1.477237 2.068082 3 17 0 -2.033832 -1.399727 -1.916500 4 17 0 1.905109 2.540271 1.916538 5 13 0 -1.322475 -0.687963 0.017685 6 13 0 1.193841 1.828592 -0.017712 7 17 0 -1.225696 1.731491 -0.000202 8 17 0 1.097080 -0.590875 0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 7.116721 0.000000 3 Cl 5.683471 3.986099 0.000000 4 Cl 3.986098 5.683216 6.762471 0.000000 5 Al 5.119305 2.334551 2.180300 4.944132 0.000000 6 Al 2.334550 5.119213 4.944220 2.180301 3.558953 7 Cl 3.919080 3.919046 3.758963 3.758984 2.421455 8 Cl 3.919061 3.919087 3.759004 3.758964 2.421566 6 7 8 6 Al 0.000000 7 Cl 2.421548 0.000000 8 Cl 2.421466 3.284611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.453318 -0.858321 0.000010 2 35 0 3.453243 0.858404 -0.000004 3 17 0 1.885795 -2.806579 -0.000019 4 17 0 -1.885636 2.806560 0.000024 5 13 0 1.661238 -0.637874 0.000042 6 13 0 -1.661217 0.637840 -0.000039 7 17 0 0.000015 -0.000079 1.642296 8 17 0 -0.000034 -0.000047 -1.642315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5764322 0.2046479 0.1702201 ********************************************************************** 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 -- -0.90648 -0.88160 -0.84360 -0.84184 -0.79854 Alpha occ. eigenvalues -- -0.79771 -0.52155 -0.49897 -0.46327 -0.43727 Alpha occ. eigenvalues -- -0.43460 -0.41837 -0.40350 -0.40304 -0.39927 Alpha occ. eigenvalues -- -0.38305 -0.36379 -0.35870 -0.35693 -0.35654 Alpha occ. eigenvalues -- -0.33768 -0.33438 -0.33432 -0.33310 Alpha virt. eigenvalues -- -0.12036 -0.09742 -0.06996 -0.01256 -0.01244 Alpha virt. eigenvalues -- -0.00655 0.01574 0.02835 0.13914 0.14946 Alpha virt. eigenvalues -- 0.16285 0.16763 0.18297 0.19930 0.48889 Alpha virt. eigenvalues -- 0.49012 0.49212 0.50388 0.53292 0.53408 Alpha virt. eigenvalues -- 0.60931 0.63968 0.68193 0.68588 0.70823 Alpha virt. eigenvalues -- 0.71328 0.73468 0.73753 0.75151 0.76618 Alpha virt. eigenvalues -- 0.80014 0.80114 3.53260 6.20767 6.74690 Alpha virt. eigenvalues -- 7.10062 7.99348 10.03819 18.74723 18.95986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.932940 -0.000001 0.000005 -0.013962 -0.003553 0.351620 2 Br -0.000001 6.932941 -0.013962 0.000005 0.351619 -0.003553 3 Cl 0.000005 -0.013962 7.041953 0.000000 0.314863 -0.002925 4 Cl -0.013962 0.000005 0.000000 7.041957 -0.002925 0.314862 5 Al -0.003553 0.351619 0.314863 -0.002925 1.264279 -0.067921 6 Al 0.351620 -0.003553 -0.002925 0.314862 -0.067921 1.264279 7 Cl -0.014946 -0.014948 -0.013096 -0.013094 0.121574 0.121558 8 Cl -0.014948 -0.014946 -0.013094 -0.013096 0.121558 0.121575 7 8 1 Br -0.014946 -0.014948 2 Br -0.014948 -0.014946 3 Cl -0.013096 -0.013094 4 Cl -0.013094 -0.013096 5 Al 0.121574 0.121558 6 Al 0.121558 0.121575 7 Cl 7.206383 -0.043826 8 Cl -0.043826 7.206381 Mulliken charges: 1 1 Br -0.237156 2 Br -0.237155 3 Cl -0.313745 4 Cl -0.313746 5 Al 0.900506 6 Al 0.900506 7 Cl -0.349605 8 Cl -0.349606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.237156 2 Br -0.237155 3 Cl -0.313745 4 Cl -0.313746 5 Al 0.900506 6 Al 0.900506 7 Cl -0.349605 8 Cl -0.349606 Electronic spatial extent (au): = 1655.8698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.6031 YY= -117.7877 ZZ= -104.9391 XY= 1.7364 XZ= 0.0007 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1598 YY= -6.3444 ZZ= 6.5042 XY= 1.7364 XZ= 0.0007 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= 0.0027 ZZZ= 0.0005 XYY= -0.0021 XXY= 0.0019 XXZ= 0.0000 XZZ= -0.0006 YZZ= 0.0012 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3387.7601 YYYY= -1601.6450 ZZZZ= -554.5766 XXXY= 190.5656 XXXZ= 0.0011 YYYX= 271.6189 YYYZ= -0.0011 ZZZX= -0.0012 ZZZY= -0.0005 XXYY= -839.3492 XXZZ= -617.6164 YYZZ= -336.8859 XXYZ= -0.0025 YYXZ= 0.0003 ZZXY= 51.4246 N-N= 1.398100783026D+02 E-N=-4.583750250603D+02 KE= 3.285460182176D+01 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|TK2016|10 -May-2018|0||# opt b3lyp/lanl2dz geom=connectivity integral=grid=ultra fine||ALCLBR2 opt||0,1|Br,1.9832632415,2.6179617747,-2.0680361821|Br,- 2.1118060924,-1.4772368445,2.0680824833|Cl,-2.0338318172,-1.3997271129 ,-1.9164999553|Cl,1.9051090648,2.5402707008,1.9165381866|Al,-1.3224751 223,-0.6879634121,0.0176847499|Al,1.1938409369,1.8285917452,-0.0177116 248|Cl,-1.225696172,1.7314907838,-0.0002020117|Cl,1.0970801807,-0.5908 746251,0.0000753439||Version=EM64W-G09RevD.01|State=1-A|HF=-90.4728739 |RMSD=4.491e-009|RMSF=2.188e-005|Dipole=-0.0000161,0.0000133,-0.000026 5|Quadrupole=1.6073566,1.6049127,-3.2122693,-3.2295791,-1.7771395,-1.7 784148|PG=C01 [X(Al2Br2Cl4)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 15:59:13 2018.