Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4728. 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 05-Mar-2014 ****************************************** %chk=H:\Mini Project\Isomer 3 optimisation.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=vtight, b3lyp/lanl2dz geom=connectivity int=ultrafine ----------------------------------------------------------- 1/7=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; 1/7=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; 1/7=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; --------------------- Isomer 3 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.22955 1.52679 -0.00027 Cl -0.68626 -0.01639 0. Cl -2.94777 -0.73484 -1.4372 Cl 0.03153 2.24529 1.43738 Br 0.09302 2.30584 -1.56007 Br -3.00842 -0.79583 1.56009 Al -0.68632 1.5268 0. Al -2.22951 -0.01639 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.5432 estimate D2E/DX2 ! ! R2 R(1,8) 1.5432 estimate D2E/DX2 ! ! R3 R(2,7) 1.5432 estimate D2E/DX2 ! ! R4 R(2,8) 1.5432 estimate D2E/DX2 ! ! R5 R(3,8) 1.76 estimate D2E/DX2 ! ! R6 R(4,7) 1.76 estimate D2E/DX2 ! ! R7 R(5,7) 1.91 estimate D2E/DX2 ! ! R8 R(6,8) 1.91 estimate D2E/DX2 ! ! A1 A(7,1,8) 89.9985 estimate D2E/DX2 ! ! A2 A(7,2,8) 89.9977 estimate D2E/DX2 ! ! A3 A(1,7,2) 90.0022 estimate D2E/DX2 ! ! A4 A(1,7,4) 114.0802 estimate D2E/DX2 ! ! A5 A(1,7,5) 114.0724 estimate D2E/DX2 ! ! A6 A(2,7,4) 114.093 estimate D2E/DX2 ! ! A7 A(2,7,5) 114.0706 estimate D2E/DX2 ! ! A8 A(4,7,5) 109.5196 estimate D2E/DX2 ! ! A9 A(1,8,2) 90.0016 estimate D2E/DX2 ! ! A10 A(1,8,3) 114.0826 estimate D2E/DX2 ! ! A11 A(1,8,6) 114.0925 estimate D2E/DX2 ! ! A12 A(2,8,3) 114.0856 estimate D2E/DX2 ! ! A13 A(2,8,6) 114.0671 estimate D2E/DX2 ! ! A14 A(3,8,6) 109.5109 estimate D2E/DX2 ! ! D1 D(8,1,7,2) 0.01 estimate D2E/DX2 ! ! D2 D(8,1,7,4) -116.5508 estimate D2E/DX2 ! ! D3 D(8,1,7,5) 116.544 estimate D2E/DX2 ! ! D4 D(7,1,8,2) -0.01 estimate D2E/DX2 ! ! D5 D(7,1,8,3) -116.5628 estimate D2E/DX2 ! ! D6 D(7,1,8,6) 116.5243 estimate D2E/DX2 ! ! D7 D(8,2,7,1) -0.01 estimate D2E/DX2 ! ! D8 D(8,2,7,4) 116.5393 estimate D2E/DX2 ! ! D9 D(8,2,7,5) -116.5456 estimate D2E/DX2 ! ! D10 D(7,2,8,1) 0.01 estimate D2E/DX2 ! ! D11 D(7,2,8,3) 116.5601 estimate D2E/DX2 ! ! D12 D(7,2,8,6) -116.547 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.229551 1.526794 -0.000270 2 17 0 -0.686261 -0.016393 0.000000 3 17 0 -2.947765 -0.734839 -1.437199 4 17 0 0.031531 2.245292 1.437377 5 35 0 0.093020 2.305843 -1.560068 6 35 0 -3.008417 -0.795826 1.560092 7 13 0 -0.686322 1.526797 0.000000 8 13 0 -2.229508 -0.016393 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.182469 0.000000 3 Cl 2.774091 2.774186 0.000000 4 Cl 2.774087 2.774256 5.101037 0.000000 5 Br 2.904174 2.904113 4.302002 2.998687 0.000000 6 Br 2.904466 2.904102 2.998525 4.301713 5.382811 7 Al 1.543229 1.543190 3.506375 1.760000 1.910000 8 Al 1.543187 1.543247 1.760000 3.506218 3.636032 6 7 8 6 Br 0.000000 7 Al 3.636012 0.000000 8 Al 1.910000 2.182397 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000149 -0.000155 1.091319 2 17 0 0.000007 -0.000069 -1.091150 3 17 0 1.406174 -2.127911 0.000223 4 17 0 -1.405904 2.128002 0.000281 5 35 0 -2.620527 -0.613679 -0.000208 6 35 0 2.620476 0.613735 -0.000187 7 13 0 -1.009997 0.413109 0.000001 8 13 0 1.009968 -0.413087 0.000183 --------------------------------------------------------------------- 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 191.9336654161 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl 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! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.6265655948 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 Cl 7.995179 -0.729296 -0.129345 -0.129347 -0.123846 -0.123731 2 Cl -0.729296 7.995195 -0.129304 -0.129277 -0.123869 -0.123882 3 Cl -0.129345 -0.129304 6.986237 -0.000570 0.000575 -0.129401 4 Cl -0.129347 -0.129277 -0.000570 6.986162 -0.129342 0.000575 5 Br -0.123846 -0.123869 0.000575 -0.129342 6.808665 -0.000976 6 Br -0.123731 -0.123882 -0.129401 0.000575 -0.000976 6.808606 7 Al -0.024209 -0.024347 0.010254 0.434978 0.623650 -0.021227 8 Al -0.024345 -0.024173 0.434998 0.010252 -0.021212 0.623653 7 8 1 Cl -0.024209 -0.024345 2 Cl -0.024347 -0.024173 3 Cl 0.010254 0.434998 4 Cl 0.434978 0.010252 5 Br 0.623650 -0.021212 6 Br -0.021227 0.623653 7 Al 2.818973 -0.606199 8 Al -0.606199 2.818912 Mulliken charges: 1 1 Cl 0.288941 2 Cl 0.288953 3 Cl -0.043444 4 Cl -0.043430 5 Br -0.033645 6 Br -0.033617 7 Al -0.211874 8 Al -0.211884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.288941 2 Cl 0.288953 3 Cl -0.043444 4 Cl -0.043430 5 Br -0.033645 6 Br -0.033617 7 Al -0.211874 8 Al -0.211884 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= 1.919336654161D+02 E-N=-5.586394786180D+02 KE= 3.721229247390D+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 17 -0.849937803 0.849980789 -0.000243059 2 17 0.849884123 -0.849984977 0.000036109 3 17 -0.128028139 -0.128058616 -0.259414909 4 17 0.127963808 0.128056044 0.259426735 5 35 0.111206047 0.111164831 -0.222851089 6 35 -0.111144715 -0.111175252 0.222862691 7 13 0.560530813 0.560619220 -0.039237314 8 13 -0.560474134 -0.560602040 0.039420837 ------------------------------------------------------------------- Cartesian Forces: Max 0.849984977 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 0.300735359 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=-9.50151509D-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 2.91628 0.82481 0.00000 0.11077 0.11077 3.02705 R2 2.91620 0.82491 0.00000 0.11076 0.11076 3.02696 R3 2.91621 0.82491 0.00000 0.11076 0.11076 3.02697 R4 2.91631 0.82477 0.00000 0.11078 0.11078 3.02709 R5 3.32592 0.31636 0.00000 0.08843 0.08843 3.41435 R6 3.32592 0.31634 0.00000 0.08843 0.08843 3.41435 R7 3.60938 0.27274 0.00000 0.11066 0.11066 3.72004 R8 3.60938 0.27273 0.00000 0.11066 0.11066 3.72004 A1 1.57077 -0.03107 0.00000 -0.01327 -0.01327 1.55750 A2 1.57076 -0.03105 0.00000 -0.01327 -0.01327 1.55749 A3 1.57083 0.03105 0.00000 0.01327 0.01327 1.58410 A4 1.99107 -0.00850 0.00000 -0.00358 -0.00358 1.98749 A5 1.99094 -0.00688 0.00000 -0.00284 -0.00284 1.98810 A6 1.99130 -0.00853 0.00000 -0.00360 -0.00360 1.98770 A7 1.99091 -0.00688 0.00000 -0.00284 -0.00284 1.98806 A8 1.91148 0.00240 0.00000 0.00079 0.00078 1.91226 A9 1.57082 0.03107 0.00000 0.01327 0.01327 1.58409 A10 1.99112 -0.00851 0.00000 -0.00359 -0.00358 1.98753 A11 1.99129 -0.00696 0.00000 -0.00287 -0.00288 1.98841 A12 1.99117 -0.00850 0.00000 -0.00358 -0.00358 1.98759 A13 1.99085 -0.00689 0.00000 -0.00284 -0.00284 1.98800 A14 1.91132 0.00244 0.00000 0.00081 0.00079 1.91212 D1 0.00017 -0.00002 0.00000 -0.00001 -0.00001 0.00017 D2 -2.03420 -0.00409 0.00000 -0.00181 -0.00180 -2.03600 D3 2.03408 0.00626 0.00000 0.00281 0.00281 2.03688 D4 -0.00017 0.00002 0.00000 0.00001 0.00001 -0.00017 D5 -2.03440 -0.00410 0.00000 -0.00182 -0.00181 -2.03621 D6 2.03373 0.00629 0.00000 0.00282 0.00282 2.03655 D7 -0.00017 0.00002 0.00000 0.00001 0.00001 -0.00017 D8 2.03399 0.00413 0.00000 0.00183 0.00182 2.03581 D9 -2.03410 -0.00626 0.00000 -0.00281 -0.00281 -2.03691 D10 0.00017 -0.00002 0.00000 -0.00001 -0.00001 0.00017 D11 2.03436 0.00410 0.00000 0.00181 0.00180 2.03616 D12 -2.03413 -0.00621 0.00000 -0.00279 -0.00278 -2.03691 Item Value Threshold Converged? Maximum Force 0.824915 0.000002 NO RMS Force 0.300735 0.000001 NO Maximum Displacement 0.091057 0.000006 NO RMS Displacement 0.057083 0.000004 NO Predicted change in Energy=-4.033747D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.264162 1.561386 -0.000275 2 17 0 -0.651649 -0.050994 0.000001 3 17 0 -2.989738 -0.776829 -1.476596 4 17 0 0.073501 2.287260 1.476772 5 35 0 0.141191 2.354028 -1.607506 6 35 0 -3.056588 -0.843976 1.607542 7 13 0 -0.662350 1.550774 0.000081 8 13 0 -2.253480 -0.040377 -0.000087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.280344 0.000000 3 Cl 2.858887 2.858992 0.000000 4 Cl 2.858886 2.859043 5.243516 0.000000 5 Br 2.999533 2.999468 4.429687 3.085743 0.000000 6 Br 2.999797 2.999456 3.085593 4.429356 5.548833 7 Al 1.601847 1.601804 3.607637 1.806794 1.968561 8 Al 1.601799 1.601867 1.806797 3.607472 3.748523 6 7 8 6 Br 0.000000 7 Al 3.748484 0.000000 8 Al 1.968558 2.250213 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000138 -0.000162 1.140250 2 17 0 0.000003 -0.000072 -1.140094 3 17 0 1.443960 -2.188342 0.000212 4 17 0 -1.443671 2.188420 0.000273 5 35 0 -2.702196 -0.629012 -0.000198 6 35 0 2.702130 0.629084 -0.000178 7 13 0 -1.040907 0.427089 0.000001 8 13 0 1.040884 -0.427080 0.000173 --------------------------------------------------------------------- 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 185.9075434590 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl 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! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -89.0580656675 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 17 -0.675262703 0.675303552 -0.000188964 2 17 0.675217963 -0.675303349 0.000028742 3 17 -0.101047760 -0.101073082 -0.206827156 4 17 0.100999626 0.101071001 0.206840464 5 35 0.084372142 0.084342857 -0.170700811 6 35 -0.084328321 -0.084347679 0.170713706 7 13 0.453803665 0.453891415 -0.037937251 8 13 -0.453754611 -0.453884715 0.038071270 ------------------------------------------------------------------- Cartesian Forces: Max 0.675303552 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 0.657411164 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 3.02705 0.65732 0.22155 0.00000 0.22155 3.24860 R2 3.02696 0.65741 0.22152 0.00000 0.22152 3.24848 R3 3.02697 0.65741 0.22153 0.00000 0.22153 3.24850 R4 3.02709 0.65728 0.22155 0.00000 0.22155 3.24864 R5 3.41435 0.25139 0.17687 0.00000 0.17687 3.59122 R6 3.41435 0.25138 0.17686 0.00000 0.17686 3.59120 R7 3.72004 0.20825 0.22133 0.00000 0.22133 3.94137 R8 3.72004 0.20825 0.22132 0.00000 0.22132 3.94136 A1 1.55750 -0.01761 -0.02654 0.00000 -0.02655 1.53096 A2 1.55749 -0.01759 -0.02654 0.00000 -0.02655 1.53094 A3 1.58410 0.01759 0.02654 0.00000 0.02655 1.61065 A4 1.98749 -0.00557 -0.00717 0.00000 -0.00716 1.98033 A5 1.98810 -0.00442 -0.00569 0.00000 -0.00571 1.98238 A6 1.98770 -0.00560 -0.00720 0.00000 -0.00719 1.98051 A7 1.98806 -0.00442 -0.00568 0.00000 -0.00571 1.98235 A8 1.91226 0.00336 0.00156 0.00000 0.00147 1.91373 A9 1.58409 0.01761 0.02654 0.00000 0.02655 1.61064 A10 1.98753 -0.00558 -0.00717 0.00000 -0.00716 1.98037 A11 1.98841 -0.00448 -0.00575 0.00000 -0.00578 1.98263 A12 1.98759 -0.00558 -0.00716 0.00000 -0.00716 1.98043 A13 1.98800 -0.00442 -0.00569 0.00000 -0.00571 1.98229 A14 1.91212 0.00339 0.00159 0.00000 0.00150 1.91362 D1 0.00017 -0.00001 -0.00002 0.00000 -0.00002 0.00015 D2 -2.03600 -0.00125 -0.00360 0.00000 -0.00355 -2.03955 D3 2.03688 0.00284 0.00561 0.00000 0.00558 2.04247 D4 -0.00017 0.00001 0.00002 0.00000 0.00002 -0.00015 D5 -2.03621 -0.00126 -0.00361 0.00000 -0.00356 -2.03977 D6 2.03655 0.00286 0.00564 0.00000 0.00560 2.04215 D7 -0.00017 0.00001 0.00002 0.00000 0.00002 -0.00015 D8 2.03581 0.00128 0.00364 0.00000 0.00358 2.03940 D9 -2.03691 -0.00284 -0.00561 0.00000 -0.00558 -2.04249 D10 0.00017 -0.00001 -0.00002 0.00000 -0.00002 0.00015 D11 2.03616 0.00126 0.00361 0.00000 0.00355 2.03972 D12 -2.03691 -0.00280 -0.00556 0.00000 -0.00554 -2.04245 Item Value Threshold Converged? Maximum Force 0.657411 0.000002 NO RMS Force 0.239061 0.000001 NO Maximum Displacement 0.179769 0.000006 NO RMS Displacement 0.113358 0.000004 NO Predicted change in Energy=-5.642073D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.334438 1.631623 -0.000284 2 17 0 -0.581370 -0.121248 0.000004 3 17 0 -3.072326 -0.859452 -1.555404 4 17 0 0.156086 2.369838 1.555575 5 35 0 0.236288 2.449158 -1.702386 6 35 0 -3.151686 -0.939027 1.702447 7 13 0 -0.615694 1.597440 0.000194 8 13 0 -2.300136 -0.087059 -0.000215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.479073 0.000000 3 Cl 3.027925 3.028052 0.000000 4 Cl 3.027932 3.028061 5.525319 0.000000 5 Br 3.189694 3.189621 4.681392 3.259913 0.000000 6 Br 3.189894 3.189608 3.259789 4.680974 5.878014 7 Al 1.719084 1.719031 3.806737 1.900383 2.085683 8 Al 1.719024 1.719106 1.900390 3.806554 3.970293 6 7 8 6 Br 0.000000 7 Al 3.970212 0.000000 8 Al 2.085675 2.382201 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000111 -0.000178 1.239601 2 17 0 -0.000008 -0.000076 -1.239472 3 17 0 1.516458 -2.309335 0.000188 4 17 0 -1.516130 2.309384 0.000255 5 35 0 -2.864277 -0.658702 -0.000175 6 35 0 2.864179 0.658808 -0.000158 7 13 0 -1.100795 0.454943 0.000001 8 13 0 1.100785 -0.454961 0.000149 --------------------------------------------------------------------- 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 174.9653166692 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl 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! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -89.6665882367 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 17 -0.421598221 0.421634072 -0.000112737 2 17 0.421566503 -0.421628729 0.000017556 3 17 -0.060021499 -0.060038498 -0.126470462 4 17 0.059996755 0.060037334 0.126483698 5 35 0.044813572 0.044800137 -0.093800123 6 35 -0.044793618 -0.044798655 0.093812340 7 13 0.305102123 0.305181867 -0.033357093 8 13 -0.305065615 -0.305187528 0.033426822 ------------------------------------------------------------------- Cartesian Forces: Max 0.421634072 RMS 0.219630311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.415862504 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 3.24860 0.41579 0.37259 0.00000 0.37259 3.62119 R2 3.24848 0.41586 0.37255 0.00000 0.37255 3.62104 R3 3.24850 0.41586 0.37256 0.00000 0.37256 3.62106 R4 3.24864 0.41576 0.37260 0.00000 0.37260 3.62124 R5 3.59122 0.15229 0.29745 0.00000 0.29745 3.88867 R6 3.59120 0.15229 0.29743 0.00000 0.29743 3.88864 R7 3.94137 0.11317 0.37223 0.00000 0.37223 4.31359 R8 3.94136 0.11317 0.37221 0.00000 0.37221 4.31357 A1 1.53096 0.00328 -0.04465 0.00000 -0.04468 1.48628 A2 1.53094 0.00329 -0.04465 0.00000 -0.04468 1.48626 A3 1.61065 -0.00329 0.04465 0.00000 0.04468 1.65533 A4 1.98033 -0.00103 -0.01204 0.00000 -0.01202 1.96831 A5 1.98238 -0.00051 -0.00961 0.00000 -0.00970 1.97269 A6 1.98051 -0.00105 -0.01210 0.00000 -0.01208 1.96843 A7 1.98235 -0.00051 -0.00961 0.00000 -0.00969 1.97266 A8 1.91373 0.00492 0.00247 0.00000 0.00222 1.91594 A9 1.61064 -0.00328 0.04465 0.00000 0.04468 1.65532 A10 1.98037 -0.00103 -0.01205 0.00000 -0.01203 1.96834 A11 1.98263 -0.00055 -0.00973 0.00000 -0.00981 1.97282 A12 1.98043 -0.00104 -0.01204 0.00000 -0.01202 1.96841 A13 1.98229 -0.00051 -0.00961 0.00000 -0.00969 1.97260 A14 1.91362 0.00493 0.00252 0.00000 0.00227 1.91589 D1 0.00015 -0.00001 -0.00003 0.00000 -0.00003 0.00012 D2 -2.03955 0.00311 -0.00597 0.00000 -0.00581 -2.04536 D3 2.04247 -0.00239 0.00939 0.00000 0.00930 2.05177 D4 -0.00015 0.00001 0.00003 0.00000 0.00003 -0.00012 D5 -2.03977 0.00310 -0.00598 0.00000 -0.00582 -2.04559 D6 2.04215 -0.00238 0.00943 0.00000 0.00933 2.05149 D7 -0.00015 0.00001 0.00003 0.00000 0.00003 -0.00012 D8 2.03940 -0.00309 0.00603 0.00000 0.00587 2.04527 D9 -2.04249 0.00240 -0.00939 0.00000 -0.00930 -2.05179 D10 0.00015 -0.00001 -0.00003 0.00000 -0.00003 0.00012 D11 2.03972 -0.00310 0.00598 0.00000 0.00582 2.04554 D12 -2.04245 0.00241 -0.00931 0.00000 -0.00922 -2.05167 Item Value Threshold Converged? Maximum Force 0.415863 0.000002 NO RMS Force 0.149880 0.000001 NO Maximum Displacement 0.301637 0.000006 NO RMS Displacement 0.188214 0.000004 NO Predicted change in Energy=-3.784026D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.455717 1.752825 -0.000294 2 17 0 -0.460085 -0.242486 0.000009 3 17 0 -3.207093 -0.994287 -1.687950 4 17 0 0.290857 2.504585 1.688107 5 35 0 0.392423 2.605358 -1.861958 6 35 0 -3.307832 -1.095074 1.862066 7 13 0 -0.541172 1.671980 0.000225 8 13 0 -2.374656 -0.161629 -0.000274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.822023 0.000000 3 Cl 3.310494 3.310659 0.000000 4 Cl 3.310515 3.310587 5.989618 0.000000 5 Br 3.507778 3.507693 5.093549 3.552947 0.000000 6 Br 3.507851 3.507680 3.552874 5.092972 6.422884 7 Al 1.916251 1.916182 4.131107 2.057778 2.282656 8 Al 1.916170 1.916277 2.057795 4.130894 4.333452 6 7 8 6 Br 0.000000 7 Al 4.333295 0.000000 8 Al 2.282641 2.593026 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000056 -0.000203 1.411048 2 17 0 -0.000031 -0.000083 -1.410975 3 17 0 1.629035 -2.513122 0.000138 4 17 0 -1.628641 2.513115 0.000214 5 35 0 -3.133021 -0.705623 -0.000127 6 35 0 3.132866 0.705792 -0.000117 7 13 0 -1.195606 0.501416 0.000001 8 13 0 1.195620 -0.501489 0.000099 --------------------------------------------------------------------- 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 159.3111232961 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.1941702421 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 17 -0.180687042 0.180714756 -0.000044614 2 17 0.180668673 -0.180706968 0.000006746 3 17 -0.017356015 -0.017363486 -0.042358758 4 17 0.017352699 0.017363898 0.042367585 5 35 0.006265064 0.006263707 -0.019057481 6 35 -0.006264589 -0.006261341 0.019064090 7 13 0.168453792 0.168513216 -0.023058723 8 13 -0.168432582 -0.168523782 0.023081154 ------------------------------------------------------------------- Cartesian Forces: Max 0.180714756 RMS 0.102243097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186023604 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 3.62119 0.18597 0.37259 0.00000 0.37259 3.99378 R2 3.62104 0.18602 0.37255 0.00000 0.37255 3.99359 R3 3.62106 0.18602 0.37256 0.00000 0.37256 3.99362 R4 3.62124 0.18595 0.37260 0.00000 0.37260 3.99384 R5 3.88867 0.04879 0.29745 0.00000 0.29745 4.18612 R6 3.88864 0.04879 0.29743 0.00000 0.29743 4.18607 R7 4.31359 0.02067 0.37222 0.00000 0.37222 4.68582 R8 4.31357 0.02068 0.37221 0.00000 0.37221 4.68577 A1 1.48628 0.02075 -0.04468 0.00000 -0.04471 1.44157 A2 1.48626 0.02075 -0.04468 0.00000 -0.04471 1.44155 A3 1.65533 -0.02075 0.04468 0.00000 0.04471 1.70004 A4 1.96831 0.00264 -0.01202 0.00000 -0.01200 1.95631 A5 1.97269 0.00260 -0.00969 0.00000 -0.00980 1.96288 A6 1.96843 0.00263 -0.01208 0.00000 -0.01206 1.95636 A7 1.97266 0.00260 -0.00969 0.00000 -0.00980 1.96286 A8 1.91594 0.00716 0.00222 0.00000 0.00190 1.91784 A9 1.65532 -0.02075 0.04468 0.00000 0.04471 1.70003 A10 1.96834 0.00264 -0.01203 0.00000 -0.01201 1.95632 A11 1.97282 0.00259 -0.00981 0.00000 -0.00992 1.96290 A12 1.96841 0.00264 -0.01202 0.00000 -0.01200 1.95640 A13 1.97260 0.00261 -0.00969 0.00000 -0.00980 1.96280 A14 1.91589 0.00716 0.00227 0.00000 0.00195 1.91784 D1 0.00012 0.00000 -0.00003 0.00000 -0.00003 0.00009 D2 -2.04536 0.00690 -0.00581 0.00000 -0.00562 -2.05098 D3 2.05177 -0.00709 0.00930 0.00000 0.00919 2.06096 D4 -0.00012 0.00000 0.00003 0.00000 0.00003 -0.00009 D5 -2.04559 0.00691 -0.00582 0.00000 -0.00563 -2.05122 D6 2.05149 -0.00709 0.00933 0.00000 0.00922 2.06071 D7 -0.00012 0.00000 0.00003 0.00000 0.00003 -0.00009 D8 2.04527 -0.00690 0.00587 0.00000 0.00567 2.05094 D9 -2.05179 0.00710 -0.00930 0.00000 -0.00919 -2.06098 D10 0.00012 0.00000 -0.00003 0.00000 -0.00003 0.00009 D11 2.04554 -0.00690 0.00582 0.00000 0.00562 2.05116 D12 -2.05167 0.00710 -0.00922 0.00000 -0.00912 -2.06079 Item Value Threshold Converged? Maximum Force 0.186024 0.000002 NO RMS Force 0.065587 0.000001 NO Maximum Displacement 0.301497 0.000006 NO RMS Displacement 0.185181 0.000004 NO Predicted change in Energy=-7.896527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.580734 1.877751 -0.000299 2 17 0 -0.335062 -0.367454 0.000016 3 17 0 -3.336579 -1.123848 -1.820510 4 17 0 0.420356 2.634046 1.820647 5 35 0 0.543742 2.756754 -2.021451 6 35 0 -3.459172 -1.246291 2.021611 7 13 0 -0.471716 1.741456 0.000076 8 13 0 -2.444109 -0.231142 -0.000160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.175529 0.000000 3 Cl 3.590831 3.591038 0.000000 4 Cl 3.590872 3.590871 6.441611 0.000000 5 Br 3.823617 3.823520 5.491479 3.846037 0.000000 6 Br 3.823534 3.823515 3.846026 5.490732 6.956583 7 Al 2.113417 2.113333 4.442065 2.215173 2.479628 8 Al 2.113314 2.113447 2.215198 4.441824 4.684057 6 7 8 6 Br 0.000000 7 Al 4.683816 0.000000 8 Al 2.479605 2.789530 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000015 -0.000228 1.587768 2 17 0 -0.000060 -0.000087 -1.587761 3 17 0 1.729656 -2.717146 0.000075 4 17 0 -1.729193 2.717071 0.000163 5 35 0 -3.396861 -0.748601 -0.000067 6 35 0 3.396644 0.748841 -0.000067 7 13 0 -1.282835 0.547335 0.000002 8 13 0 1.282876 -0.547471 0.000037 --------------------------------------------------------------------- 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 146.3418081762 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.3802342859 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 17 -0.063550425 0.063571428 -0.000015198 2 17 0.063539742 -0.063564727 0.000000964 3 17 0.005392303 0.005390306 0.003322450 4 17 -0.005386570 -0.005388185 -0.003318850 5 35 -0.011863796 -0.011861875 0.016477497 6 35 0.011858021 0.011859657 -0.016477657 7 13 0.101859759 0.101898814 -0.012728118 8 13 -0.101849034 -0.101905419 0.012738913 ------------------------------------------------------------------- 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 0.073277560 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 3.99378 0.07325 0.27095 0.00000 0.27095 4.26473 R2 3.99359 0.07328 0.27092 0.00000 0.27092 4.26450 R3 3.99362 0.07327 0.27093 0.00000 0.27093 4.26455 R4 3.99384 0.07324 0.27095 0.00000 0.27095 4.26479 R5 4.18612 -0.00708 0.21631 0.00000 0.21631 4.40242 R6 4.18607 -0.00707 0.21629 0.00000 0.21629 4.40236 R7 4.68582 -0.02315 0.27068 0.00000 0.27068 4.95650 R8 4.68577 -0.02314 0.27067 0.00000 0.27067 4.95645 A1 1.44157 0.02585 -0.03251 0.00000 -0.03253 1.40903 A2 1.44155 0.02585 -0.03252 0.00000 -0.03253 1.40901 A3 1.70004 -0.02585 0.03251 0.00000 0.03253 1.73257 A4 1.95631 0.00365 -0.00873 0.00000 -0.00872 1.94759 A5 1.96288 0.00352 -0.00713 0.00000 -0.00720 1.95568 A6 1.95636 0.00365 -0.00877 0.00000 -0.00876 1.94760 A7 1.96286 0.00352 -0.00713 0.00000 -0.00720 1.95566 A8 1.91784 0.00836 0.00138 0.00000 0.00118 1.91903 A9 1.70003 -0.02585 0.03252 0.00000 0.03253 1.73257 A10 1.95632 0.00366 -0.00874 0.00000 -0.00872 1.94760 A11 1.96290 0.00352 -0.00721 0.00000 -0.00728 1.95561 A12 1.95640 0.00365 -0.00873 0.00000 -0.00872 1.94769 A13 1.96280 0.00352 -0.00712 0.00000 -0.00719 1.95561 A14 1.91784 0.00837 0.00142 0.00000 0.00122 1.91906 D1 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D2 -2.05098 0.00812 -0.00409 0.00000 -0.00397 -2.05495 D3 2.06096 -0.00859 0.00669 0.00000 0.00662 2.06758 D4 -0.00009 0.00000 0.00002 0.00000 0.00002 -0.00007 D5 -2.05122 0.00812 -0.00409 0.00000 -0.00397 -2.05520 D6 2.06071 -0.00859 0.00671 0.00000 0.00664 2.06734 D7 -0.00009 0.00000 0.00002 0.00000 0.00002 -0.00007 D8 2.05094 -0.00812 0.00412 0.00000 0.00400 2.05494 D9 -2.06098 0.00859 -0.00668 0.00000 -0.00662 -2.06760 D10 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D11 2.05116 -0.00812 0.00409 0.00000 0.00397 2.05513 D12 -2.06079 0.00859 -0.00663 0.00000 -0.00656 -2.06735 Item Value Threshold Converged? Maximum Force 0.073278 0.000002 NO RMS Force 0.027713 0.000001 NO Maximum Displacement 0.219083 0.000006 NO RMS Displacement 0.132774 0.000004 NO Predicted change in Energy=-2.245946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.673900 1.970843 -0.000298 2 17 0 -0.241891 -0.460580 0.000022 3 17 0 -3.427367 -1.214695 -1.916910 4 17 0 0.511159 2.724812 1.917028 5 35 0 0.650717 2.863794 -2.137344 6 35 0 -3.566171 -1.353183 2.137545 7 13 0 -0.424463 1.788723 -0.000139 8 13 0 -2.491359 -0.278441 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.438966 0.000000 3 Cl 3.793253 3.793491 0.000000 4 Cl 3.793311 3.793247 6.762454 0.000000 5 Br 4.051839 4.051733 5.771779 4.059153 0.000000 6 Br 4.051625 4.051738 4.059193 5.770900 7.337554 7 Al 2.256797 2.256701 4.659610 2.329631 2.622867 8 Al 2.256679 2.256830 2.329662 4.659350 4.930986 6 7 8 6 Br 0.000000 7 Al 4.930679 0.000000 8 Al 2.622838 2.923222 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000076 -0.000246 1.719458 2 17 0 -0.000087 -0.000089 -1.719507 3 17 0 1.795140 -2.865565 0.000022 4 17 0 -1.794628 2.865434 0.000120 5 35 0 -3.585601 -0.777249 -0.000015 6 35 0 3.585335 0.777545 -0.000026 7 13 0 -1.341398 0.580317 0.000003 8 13 0 1.341459 -0.580505 -0.000015 --------------------------------------------------------------------- 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 138.2281988016 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4041495980 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 17 -0.017886022 0.017903705 -0.000005596 2 17 0.017878922 -0.017898457 -0.000001822 3 17 0.014484827 0.014485092 0.022189811 4 17 -0.014476615 -0.014481733 -0.022189378 5 35 -0.017919129 -0.017917135 0.028769130 6 35 0.017912624 0.017910756 -0.028773571 7 13 0.074816796 0.074843201 -0.006219263 8 13 -0.074811403 -0.074845428 0.006230689 ------------------------------------------------------------------- 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=-2.65086483D-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 4.26473 0.02906 -0.03252 0.02930 -0.00322 4.26150 R2 4.26450 0.02909 -0.03251 0.02930 -0.00322 4.26129 R3 4.26455 0.02908 -0.03252 0.02930 -0.00322 4.26133 R4 4.26479 0.02906 -0.03252 0.02929 -0.00322 4.26157 R5 4.40242 -0.02990 -0.02596 -0.01752 -0.04348 4.35894 R6 4.40236 -0.02989 -0.02596 -0.01752 -0.04347 4.35889 R7 4.95650 -0.03813 -0.03249 -0.09669 -0.12918 4.82732 R8 4.95645 -0.03813 -0.03248 -0.09669 -0.12917 4.82727 A1 1.40903 0.02650 0.00390 0.10011 0.10458 1.51361 A2 1.40901 0.02650 0.00390 0.10011 0.10458 1.51359 A3 1.73257 -0.02650 -0.00390 -0.10011 -0.10458 1.62800 A4 1.94759 0.00383 0.00105 0.01008 0.01011 1.95770 A5 1.95568 0.00376 0.00086 0.00923 0.00895 1.96463 A6 1.94760 0.00383 0.00105 0.01009 0.01012 1.95772 A7 1.95566 0.00377 0.00086 0.00924 0.00896 1.96462 A8 1.91903 0.00856 -0.00014 0.04874 0.04768 1.96671 A9 1.73257 -0.02650 -0.00390 -0.10011 -0.10458 1.62799 A10 1.94760 0.00383 0.00105 0.01009 0.01012 1.95772 A11 1.95561 0.00377 0.00087 0.00924 0.00898 1.96459 A12 1.94769 0.00382 0.00105 0.01006 0.01009 1.95778 A13 1.95561 0.00376 0.00086 0.00923 0.00896 1.96456 A14 1.91906 0.00856 -0.00015 0.04873 0.04767 1.96673 D1 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D2 -2.05495 0.00824 0.00048 0.03785 0.03812 -2.01683 D3 2.06758 -0.00869 -0.00079 -0.04059 -0.04110 2.02649 D4 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00008 D5 -2.05520 0.00824 0.00048 0.03787 0.03815 -2.01705 D6 2.06734 -0.00869 -0.00080 -0.04059 -0.04110 2.02625 D7 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00008 D8 2.05494 -0.00824 -0.00048 -0.03786 -0.03814 2.01681 D9 -2.06760 0.00869 0.00079 0.04060 0.04111 -2.02649 D10 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D11 2.05513 -0.00824 -0.00048 -0.03786 -0.03813 2.01700 D12 -2.06735 0.00868 0.00079 0.04058 0.04108 -2.02627 Item Value Threshold Converged? Maximum Force 0.038131 0.000002 NO RMS Force 0.018566 0.000001 NO Maximum Displacement 0.115858 0.000006 NO RMS Displacement 0.056787 0.000004 NO Predicted change in Energy=-1.442138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.617331 1.914310 -0.000285 2 17 0 -0.298462 -0.404037 0.000017 3 17 0 -3.449734 -1.237089 -1.925595 4 17 0 0.533566 2.747220 1.925709 5 35 0 0.645763 2.858847 -2.119743 6 35 0 -3.561251 -1.348272 2.119918 7 13 0 -0.363156 1.850033 -0.000807 8 13 0 -2.552669 -0.339739 0.000718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.279007 0.000000 3 Cl 3.785634 3.785826 0.000000 4 Cl 3.785676 3.785628 6.824510 0.000000 5 Br 4.004003 4.003917 5.795471 4.048547 0.000000 6 Br 4.003834 4.003917 4.048577 5.794678 7.305720 7 Al 2.255091 2.254998 4.770964 2.306625 2.554509 8 Al 2.254976 2.255124 2.306653 4.770718 4.995725 6 7 8 6 Br 0.000000 7 Al 4.995442 0.000000 8 Al 2.554484 3.096622 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000056 -0.000217 1.639484 2 17 0 -0.000072 -0.000098 -1.639523 3 17 0 1.861567 -2.859934 0.000025 4 17 0 -1.861098 2.859831 0.000101 5 35 0 -3.560973 -0.814562 -0.000016 6 35 0 3.560731 0.814821 -0.000026 7 13 0 -1.429823 0.593883 -0.000006 8 13 0 1.429883 -0.594035 0.000005 --------------------------------------------------------------------- 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 139.0098786879 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4270796111 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 17 -0.021982369 0.021998916 -0.000005780 2 17 0.021975739 -0.021994184 -0.000000720 3 17 0.012294732 0.012295874 0.020321829 4 17 -0.012287882 -0.012292632 -0.020320637 5 35 -0.014781192 -0.014779449 0.025600302 6 35 0.014775388 0.014774186 -0.025602754 7 13 0.063051505 0.063074773 -0.005264077 8 13 -0.063045922 -0.063077484 0.005271837 ------------------------------------------------------------------- Cartesian Forces: Max 0.063077484 RMS 0.029938527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032909577 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=-1.12962640D-02 EMin= 7.26381640D-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 4.26150 0.02877 -0.00645 0.06965 0.06321 4.32471 R2 4.26129 0.02879 -0.00643 0.06965 0.06322 4.32450 R3 4.26133 0.02879 -0.00644 0.06965 0.06321 4.32454 R4 4.26157 0.02876 -0.00645 0.06965 0.06320 4.32477 R5 4.35894 -0.02654 -0.08696 0.00606 -0.08090 4.27804 R6 4.35889 -0.02653 -0.08695 0.00607 -0.08088 4.27801 R7 4.82732 -0.03291 -0.25836 -0.06132 -0.31967 4.50765 R8 4.82727 -0.03291 -0.25834 -0.06131 -0.31965 4.50763 A1 1.51361 0.01420 0.20915 -0.01677 0.19599 1.70960 A2 1.51359 0.01421 0.20915 -0.01677 0.19599 1.70958 A3 1.62800 -0.01421 -0.20915 0.01677 -0.19599 1.43200 A4 1.95770 0.00101 0.02022 -0.01291 0.00060 1.95830 A5 1.96463 0.00107 0.01789 -0.01022 0.00062 1.96525 A6 1.95772 0.00102 0.02024 -0.01291 0.00061 1.95833 A7 1.96462 0.00107 0.01792 -0.01021 0.00065 1.96527 A8 1.96671 0.00664 0.09536 0.02558 0.11576 2.08247 A9 1.62799 -0.01421 -0.20915 0.01677 -0.19599 1.43200 A10 1.95772 0.00102 0.02025 -0.01290 0.00062 1.95834 A11 1.96459 0.00107 0.01795 -0.01022 0.00067 1.96526 A12 1.95778 0.00101 0.02018 -0.01292 0.00055 1.95832 A13 1.96456 0.00107 0.01791 -0.01021 0.00065 1.96521 A14 1.96673 0.00664 0.09534 0.02558 0.11575 2.08248 D1 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D2 -2.01683 0.00542 0.07625 0.00963 0.08307 -1.93376 D3 2.02649 -0.00549 -0.08219 -0.00589 -0.08499 1.94149 D4 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D5 -2.01705 0.00542 0.07629 0.00965 0.08313 -1.93392 D6 2.02625 -0.00549 -0.08219 -0.00588 -0.08499 1.94125 D7 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D8 2.01681 -0.00542 -0.07627 -0.00963 -0.08309 1.93371 D9 -2.02649 0.00549 0.08221 0.00590 0.08503 -1.94147 D10 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D11 2.01700 -0.00542 -0.07625 -0.00963 -0.08307 1.93393 D12 -2.02627 0.00549 0.08216 0.00589 0.08496 -1.94131 Item Value Threshold Converged? Maximum Force 0.032910 0.000002 NO RMS Force 0.015367 0.000001 NO Maximum Displacement 0.238123 0.000006 NO RMS Displacement 0.110907 0.000004 NO Predicted change in Energy=-2.751582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.520153 1.817192 -0.000254 2 17 0 -0.395644 -0.306900 0.000011 3 17 0 -3.487386 -1.274810 -1.944870 4 17 0 0.571326 2.784968 1.944966 5 35 0 0.614853 2.827969 -2.067402 6 35 0 -3.530443 -1.317460 2.067525 7 13 0 -0.237150 1.976036 -0.008721 8 13 0 -2.678678 -0.465722 0.008676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.004214 0.000000 3 Cl 3.778564 3.778661 0.000000 4 Cl 3.778586 3.778562 6.934390 0.000000 5 Br 3.888834 3.888792 5.803117 4.012835 0.000000 6 Br 3.888758 3.888806 4.012853 5.802538 7.173958 7 Al 2.288538 2.288448 4.988056 2.263824 2.385344 8 Al 2.288429 2.288568 2.263840 4.987859 5.099593 6 7 8 6 Br 0.000000 7 Al 5.099382 0.000000 8 Al 2.385335 3.453049 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000022 -0.000162 1.502093 2 17 0 -0.000049 -0.000104 -1.502121 3 17 0 1.995854 -2.835287 0.000006 4 17 0 -1.995499 2.835239 0.000057 5 35 0 -3.473462 -0.895507 -0.000004 6 35 0 3.473285 0.895690 -0.000017 7 13 0 -1.617700 0.603163 -0.000032 8 13 0 1.617749 -0.603245 0.000042 --------------------------------------------------------------------- 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 140.7174558822 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4559683917 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 17 -0.028896767 0.028907033 -0.000005224 2 17 0.028891648 -0.028903742 0.000002009 3 17 0.007685761 0.007688515 0.015959017 4 17 -0.007682199 -0.007685978 -0.015957225 5 35 -0.004011647 -0.004011100 0.008523456 6 35 0.004009333 0.004009190 -0.008522677 7 13 0.031403579 0.031418585 0.006387614 8 13 -0.031399709 -0.031422502 -0.006386970 ------------------------------------------------------------------- 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 0.023941158 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=-8.59979420D-03 EMin= 8.55024366D-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 4.32471 0.02393 0.00696 0.07398 0.08093 4.40564 R2 4.32450 0.02394 0.00696 0.07398 0.08093 4.40544 R3 4.32454 0.02394 0.00696 0.07398 0.08093 4.40547 R4 4.32477 0.02392 0.00695 0.07398 0.08093 4.40570 R5 4.27804 -0.01927 -0.00890 0.00928 0.00038 4.27841 R6 4.27801 -0.01926 -0.00890 0.00928 0.00038 4.27839 R7 4.50765 -0.01022 -0.03518 -0.02208 -0.05725 4.45039 R8 4.50763 -0.01022 -0.03518 -0.02207 -0.05724 4.45039 A1 1.70960 -0.01194 0.02157 -0.02331 -0.00144 1.70817 A2 1.70958 -0.01194 0.02157 -0.02331 -0.00144 1.70814 A3 1.43200 0.01194 -0.02157 0.02331 0.00144 1.43344 A4 1.95830 -0.00339 0.00007 -0.01409 -0.01459 1.94371 A5 1.96525 -0.00247 0.00007 -0.00827 -0.00873 1.95651 A6 1.95833 -0.00339 0.00007 -0.01410 -0.01459 1.94374 A7 1.96527 -0.00247 0.00007 -0.00826 -0.00872 1.95655 A8 2.08247 0.00224 0.01274 0.01987 0.03231 2.11478 A9 1.43200 0.01194 -0.02157 0.02331 0.00144 1.43344 A10 1.95834 -0.00339 0.00007 -0.01409 -0.01458 1.94376 A11 1.96526 -0.00247 0.00007 -0.00827 -0.00873 1.95653 A12 1.95832 -0.00339 0.00006 -0.01410 -0.01460 1.94372 A13 1.96521 -0.00247 0.00007 -0.00826 -0.00872 1.95649 A14 2.08248 0.00224 0.01274 0.01987 0.03231 2.11479 D1 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00008 D2 -1.93376 -0.00090 0.00914 0.00636 0.01517 -1.91859 D3 1.94149 0.00198 -0.00935 0.00010 -0.00896 1.93254 D4 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00008 D5 -1.93392 -0.00090 0.00915 0.00638 0.01520 -1.91872 D6 1.94125 0.00198 -0.00935 0.00010 -0.00895 1.93231 D7 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00008 D8 1.93371 0.00090 -0.00914 -0.00636 -0.01517 1.91854 D9 -1.94147 -0.00198 0.00936 -0.00009 0.00897 -1.93250 D10 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00008 D11 1.93393 0.00090 -0.00914 -0.00636 -0.01517 1.91876 D12 -1.94131 -0.00198 0.00935 -0.00010 0.00895 -1.93236 Item Value Threshold Converged? Maximum Force 0.023941 0.000002 NO RMS Force 0.010726 0.000001 NO Maximum Displacement 0.041653 0.000006 NO RMS Displacement 0.021951 0.000004 NO Predicted change in Energy=-4.848685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.540923 1.837965 -0.000247 2 17 0 -0.374876 -0.327671 0.000016 3 17 0 -3.486241 -1.273696 -1.957523 4 17 0 0.570221 2.783846 1.957611 5 35 0 0.603567 2.816704 -2.065931 6 35 0 -3.519194 -1.306191 2.066045 7 13 0 -0.215108 1.998074 -0.015112 8 13 0 -2.700720 -0.487758 0.015071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.062962 0.000000 3 Cl 3.795654 3.795724 0.000000 4 Cl 3.795670 3.795645 6.945992 0.000000 5 Br 3.887518 3.887490 5.785297 4.023814 0.000000 6 Br 3.887453 3.887508 4.023835 5.784762 7.146233 7 Al 2.331366 2.331275 5.017744 2.264026 2.355046 8 Al 2.331257 2.331396 2.264039 5.017560 5.115502 6 7 8 6 Br 0.000000 7 Al 5.115307 0.000000 8 Al 2.355042 3.515472 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000019 -0.000147 1.531465 2 17 0 -0.000046 -0.000103 -1.531497 3 17 0 1.993260 -2.844187 -0.000013 4 17 0 -1.992932 2.844142 0.000036 5 35 0 -3.456959 -0.903883 0.000009 6 35 0 3.456796 0.904054 -0.000007 7 13 0 -1.649836 0.606265 -0.000041 8 13 0 1.649882 -0.606339 0.000046 --------------------------------------------------------------------- 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 140.1351015248 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4633677292 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 17 -0.019508368 0.019516561 -0.000003327 2 17 0.019503979 -0.019513659 0.000001650 3 17 0.007215622 0.007219060 0.016454797 4 17 -0.007212860 -0.007216596 -0.016453343 5 35 -0.001559307 -0.001559100 0.003756887 6 35 0.001558074 0.001557935 -0.003756391 7 13 0.020098216 0.020109840 0.011609107 8 13 -0.020095355 -0.020114042 -0.011609381 ------------------------------------------------------------------- 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 0.019346509 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=-2.19774585D-03 EMin= 8.25703739D-02 Quartic linear search produced a step of 1.75840. Iteration 1 RMS(Cart)= 0.04728711 RMS(Int)= 0.00083217 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 4.40564 0.01510 0.14231 -0.00386 0.13845 4.54410 R2 4.40544 0.01511 0.14231 -0.00386 0.13845 4.54389 R3 4.40547 0.01511 0.14231 -0.00386 0.13845 4.54392 R4 4.40570 0.01510 0.14231 -0.00386 0.13845 4.54415 R5 4.27841 -0.01935 0.00066 -0.02804 -0.02738 4.25103 R6 4.27839 -0.01934 0.00067 -0.02804 -0.02737 4.25102 R7 4.45039 -0.00436 -0.10068 0.01043 -0.09024 4.36015 R8 4.45039 -0.00435 -0.10066 0.01043 -0.09022 4.36016 A1 1.70817 -0.01003 -0.00253 -0.03284 -0.03545 1.67272 A2 1.70814 -0.01003 -0.00253 -0.03284 -0.03544 1.67270 A3 1.43344 0.01003 0.00253 0.03284 0.03545 1.46889 A4 1.94371 -0.00262 -0.02565 -0.00846 -0.03395 1.90975 A5 1.95651 -0.00165 -0.01536 -0.00050 -0.01575 1.94076 A6 1.94374 -0.00262 -0.02565 -0.00846 -0.03395 1.90979 A7 1.95655 -0.00165 -0.01534 -0.00050 -0.01573 1.94082 A8 2.11478 0.00111 0.05681 -0.00348 0.05337 2.16815 A9 1.43344 0.01003 0.00253 0.03284 0.03545 1.46888 A10 1.94376 -0.00262 -0.02564 -0.00847 -0.03394 1.90981 A11 1.95653 -0.00165 -0.01535 -0.00050 -0.01574 1.94080 A12 1.94372 -0.00262 -0.02568 -0.00846 -0.03398 1.90975 A13 1.95649 -0.00165 -0.01534 -0.00050 -0.01573 1.94076 A14 2.11479 0.00111 0.05682 -0.00348 0.05337 2.16816 D1 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D2 -1.91859 -0.00088 0.02668 -0.00298 0.02383 -1.89475 D3 1.93254 0.00203 -0.01575 0.01199 -0.00384 1.92870 D4 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D5 -1.91872 -0.00087 0.02672 -0.00297 0.02388 -1.89484 D6 1.93231 0.00204 -0.01573 0.01200 -0.00381 1.92849 D7 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D8 1.91854 0.00088 -0.02668 0.00298 -0.02383 1.89471 D9 -1.93250 -0.00203 0.01577 -0.01199 0.00386 -1.92864 D10 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D11 1.91876 0.00088 -0.02668 0.00297 -0.02384 1.89492 D12 -1.93236 -0.00203 0.01574 -0.01200 0.00382 -1.92853 Item Value Threshold Converged? Maximum Force 0.019347 0.000002 NO RMS Force 0.007974 0.000001 NO Maximum Displacement 0.106921 0.000006 NO RMS Displacement 0.047800 0.000004 NO Predicted change in Energy=-5.295832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.597498 1.894545 -0.000234 2 17 0 -0.318303 -0.384246 0.000032 3 17 0 -3.455910 -1.243411 -1.963972 4 17 0 0.539962 2.753554 1.964042 5 35 0 0.574770 2.787940 -2.063405 6 35 0 -3.490467 -1.277429 2.063501 7 13 0 -0.196171 2.017003 -0.029959 8 13 0 -2.719657 -0.506683 0.029926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.222983 0.000000 3 Cl 3.799987 3.800007 0.000000 4 Cl 3.799991 3.799966 6.882733 0.000000 5 Br 3.888202 3.888202 5.701584 4.027744 0.000000 6 Br 3.888163 3.888226 4.027765 5.701147 7.077057 7 Al 2.404632 2.404539 4.999660 2.249542 2.307293 8 Al 2.404522 2.404660 2.249548 4.999507 5.107820 6 7 8 6 Br 0.000000 7 Al 5.107665 0.000000 8 Al 2.307298 3.569392 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000011 -0.000117 1.611473 2 17 0 -0.000040 -0.000097 -1.611510 3 17 0 1.930711 -2.848856 -0.000042 4 17 0 -1.930442 2.848819 0.000000 5 35 0 -3.424402 -0.891610 0.000030 6 35 0 3.424272 0.891754 0.000010 7 13 0 -1.675820 0.613734 -0.000057 8 13 0 1.675857 -0.613792 0.000054 --------------------------------------------------------------------- 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 139.5473114277 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4699985454 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 17 -0.003958861 0.003964167 -0.000000546 2 17 0.003955505 -0.003961877 0.000000821 3 17 0.005339243 0.005343205 0.014581760 4 17 -0.005338104 -0.005341198 -0.014581054 5 35 0.002487848 0.002487650 -0.005359822 6 35 -0.002487245 -0.002487144 0.005359051 7 13 0.004065478 0.004072148 0.019251551 8 13 -0.004063864 -0.004076951 -0.019251762 ------------------------------------------------------------------- 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 0.016422349 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=-1.21665571D-03 EMin= 8.16664144D-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 4.54410 0.00252 0.02298 0.00051 0.02350 4.56759 R2 4.54389 0.00252 0.02298 0.00051 0.02350 4.56739 R3 4.54392 0.00252 0.02298 0.00051 0.02350 4.56742 R4 4.54415 0.00251 0.02298 0.00051 0.02349 4.56764 R5 4.25103 -0.01642 -0.00455 -0.01795 -0.02250 4.22853 R6 4.25102 -0.01642 -0.00454 -0.01795 -0.02250 4.22852 R7 4.36015 0.00639 -0.01498 0.02888 0.01390 4.37405 R8 4.36016 0.00639 -0.01498 0.02888 0.01390 4.37406 A1 1.67272 -0.00304 -0.00588 -0.01666 -0.02257 1.65015 A2 1.67270 -0.00304 -0.00588 -0.01666 -0.02257 1.65013 A3 1.46889 0.00304 0.00588 0.01666 0.02257 1.49146 A4 1.90975 -0.00063 -0.00564 -0.00302 -0.00857 1.90118 A5 1.94076 0.00004 -0.00261 0.00145 -0.00119 1.93957 A6 1.90979 -0.00063 -0.00564 -0.00302 -0.00857 1.90122 A7 1.94082 0.00003 -0.00261 0.00145 -0.00119 1.93963 A8 2.16815 -0.00060 0.00886 -0.00576 0.00307 2.17122 A9 1.46888 0.00304 0.00588 0.01666 0.02257 1.49145 A10 1.90981 -0.00063 -0.00563 -0.00302 -0.00857 1.90124 A11 1.94080 0.00004 -0.00261 0.00145 -0.00119 1.93961 A12 1.90975 -0.00063 -0.00564 -0.00302 -0.00857 1.90117 A13 1.94076 0.00004 -0.00261 0.00145 -0.00119 1.93957 A14 2.16816 -0.00061 0.00886 -0.00576 0.00307 2.17123 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 -1.89475 -0.00035 0.00396 -0.00239 0.00166 -1.89309 D3 1.92870 0.00118 -0.00064 0.00786 0.00723 1.93592 D4 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D5 -1.89484 -0.00035 0.00396 -0.00239 0.00167 -1.89318 D6 1.92849 0.00118 -0.00063 0.00787 0.00724 1.93573 D7 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D8 1.89471 0.00035 -0.00396 0.00239 -0.00166 1.89305 D9 -1.92864 -0.00118 0.00064 -0.00787 -0.00723 -1.93587 D10 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D11 1.89492 0.00035 -0.00396 0.00239 -0.00167 1.89325 D12 -1.92853 -0.00118 0.00063 -0.00787 -0.00724 -1.93577 Item Value Threshold Converged? Maximum Force 0.016422 0.000002 NO RMS Force 0.004510 0.000001 NO Maximum Displacement 0.038049 0.000006 NO RMS Displacement 0.018685 0.000004 NO Predicted change in Energy=-7.251058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.617633 1.914677 -0.000231 2 17 0 -0.298168 -0.404377 0.000040 3 17 0 -3.437935 -1.225432 -1.956025 4 17 0 0.521995 2.735583 1.956091 5 35 0 0.574039 2.787209 -2.070300 6 35 0 -3.489745 -1.276706 2.070388 7 13 0 -0.202688 2.010485 -0.032900 8 13 0 -2.713139 -0.500165 0.032868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.279928 0.000000 3 Cl 3.789236 3.789255 0.000000 4 Cl 3.789241 3.789216 6.831936 0.000000 5 Br 3.902982 3.902982 5.675410 4.027058 0.000000 6 Br 3.902943 3.903007 4.027073 5.674997 7.083434 7 Al 2.417065 2.416973 4.963506 2.237637 2.314649 8 Al 2.416956 2.417092 2.237641 4.963360 5.102517 6 7 8 6 Br 0.000000 7 Al 5.102371 0.000000 8 Al 2.314654 3.551063 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000011 -0.000111 1.639946 2 17 0 -0.000040 -0.000091 -1.639982 3 17 0 1.888086 -2.846849 -0.000043 4 17 0 -1.887831 2.846813 0.000000 5 35 0 -3.432702 -0.872135 0.000030 6 35 0 3.432580 0.872271 0.000010 7 13 0 -1.663573 0.620442 -0.000056 8 13 0 1.663606 -0.620497 0.000052 --------------------------------------------------------------------- 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 139.4235402637 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4711414366 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 17 -0.000590957 0.000596162 -0.000000038 2 17 0.000587826 -0.000594002 0.000000481 3 17 0.004376685 0.004380057 0.012369414 4 17 -0.004375832 -0.004378400 -0.012368934 5 35 0.001747090 0.001746867 -0.003763784 6 35 -0.001746609 -0.001746568 0.003763109 7 13 0.003136030 0.003141776 0.015824646 8 13 -0.003134232 -0.003145892 -0.015824894 ------------------------------------------------------------------- Cartesian Forces: Max 0.015824894 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 0.013832209 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=-8.74722862D-04 EMin= 7.43279406D-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 4.56759 0.00055 0.03106 -0.00690 0.02417 4.59176 R2 4.56739 0.00055 0.03106 -0.00689 0.02417 4.59156 R3 4.56742 0.00055 0.03106 -0.00689 0.02417 4.59159 R4 4.56764 0.00055 0.03106 -0.00690 0.02416 4.59180 R5 4.22853 -0.01383 -0.02975 -0.03616 -0.06591 4.16262 R6 4.22852 -0.01383 -0.02974 -0.03616 -0.06590 4.16262 R7 4.37405 0.00449 0.01838 -0.01165 0.00673 4.38079 R8 4.37406 0.00449 0.01838 -0.01165 0.00673 4.38079 A1 1.65015 -0.00012 -0.02984 0.00707 -0.02278 1.62737 A2 1.65013 -0.00012 -0.02984 0.00707 -0.02278 1.62735 A3 1.49146 0.00012 0.02984 -0.00707 0.02278 1.51424 A4 1.90118 0.00002 -0.01133 -0.00091 -0.01212 1.88906 A5 1.93957 0.00033 -0.00157 0.00157 -0.00013 1.93944 A6 1.90122 0.00002 -0.01133 -0.00091 -0.01212 1.88910 A7 1.93963 0.00033 -0.00157 0.00156 -0.00013 1.93950 A8 2.17122 -0.00057 0.00406 0.00248 0.00647 2.17769 A9 1.49145 0.00012 0.02984 -0.00707 0.02278 1.51423 A10 1.90124 0.00002 -0.01133 -0.00092 -0.01212 1.88912 A11 1.93961 0.00033 -0.00157 0.00157 -0.00012 1.93949 A12 1.90117 0.00002 -0.01133 -0.00091 -0.01212 1.88905 A13 1.93957 0.00033 -0.00157 0.00157 -0.00012 1.93945 A14 2.17123 -0.00057 0.00406 0.00247 0.00646 2.17769 D1 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00006 D2 -1.89309 -0.00006 0.00220 0.00336 0.00571 -1.88738 D3 1.93592 0.00042 0.00955 -0.00094 0.00868 1.94460 D4 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D5 -1.89318 -0.00006 0.00220 0.00336 0.00573 -1.88745 D6 1.93573 0.00042 0.00957 -0.00093 0.00870 1.94444 D7 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D8 1.89305 0.00006 -0.00219 -0.00336 -0.00571 1.88734 D9 -1.93587 -0.00042 -0.00955 0.00093 -0.00868 -1.94455 D10 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00006 D11 1.89325 0.00006 -0.00221 -0.00337 -0.00573 1.88751 D12 -1.93577 -0.00042 -0.00957 0.00092 -0.00871 -1.94447 Item Value Threshold Converged? Maximum Force 0.013832 0.000002 NO RMS Force 0.003540 0.000001 NO Maximum Displacement 0.060327 0.000006 NO RMS Displacement 0.027557 0.000004 NO Predicted change in Energy=-9.381222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.638070 1.935113 -0.000223 2 17 0 -0.277732 -0.424810 0.000054 3 17 0 -3.406026 -1.193509 -1.931022 4 17 0 0.490102 2.703687 1.931080 5 35 0 0.573498 2.786661 -2.073550 6 35 0 -3.489224 -1.276191 2.073621 7 13 0 -0.209461 2.003713 -0.036868 8 13 0 -2.706364 -0.493392 0.036839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.337729 0.000000 3 Cl 3.755797 3.755819 0.000000 4 Cl 3.755809 3.755786 6.729322 0.000000 5 Br 3.916374 3.916373 5.630158 4.006358 0.000000 6 Br 3.916346 3.916402 4.006360 5.629812 7.086008 7 Al 2.429854 2.429763 4.901844 2.202765 2.318212 8 Al 2.429748 2.429879 2.202764 4.901720 5.096076 6 7 8 6 Br 0.000000 7 Al 5.095957 0.000000 8 Al 2.318215 3.532066 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000008 -0.000099 1.668848 2 17 0 -0.000039 -0.000074 -1.668880 3 17 0 1.826616 -2.825755 -0.000039 4 17 0 -1.826399 2.825728 0.000005 5 35 0 -3.441907 -0.840475 0.000026 6 35 0 3.441808 0.840588 0.000007 7 13 0 -1.649799 0.630054 -0.000053 8 13 0 1.649824 -0.630098 0.000051 --------------------------------------------------------------------- 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 139.7506377874 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4723095272 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 17 0.002486498 -0.002481625 0.000000536 2 17 -0.002489264 0.002483487 0.000000185 3 17 0.001507374 0.001508922 0.005185562 4 17 -0.001507253 -0.001508301 -0.005185752 5 35 0.001283898 0.001283639 -0.003056659 6 35 -0.001283442 -0.001283344 0.003056249 7 13 0.000201282 0.000205176 0.008601767 8 13 -0.000199091 -0.000207954 -0.008601887 ------------------------------------------------------------------- Cartesian Forces: Max 0.008601887 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=-4.02637717D-04 EMin= 8.34809196D-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 4.59176 -0.00122 0.00534 -0.01385 -0.00852 4.58324 R2 4.59156 -0.00122 0.00534 -0.01385 -0.00851 4.58305 R3 4.59159 -0.00122 0.00534 -0.01385 -0.00851 4.58307 R4 4.59180 -0.00122 0.00534 -0.01385 -0.00852 4.58329 R5 4.16262 -0.00559 -0.01455 -0.01025 -0.02480 4.13782 R6 4.16262 -0.00559 -0.01455 -0.01025 -0.02480 4.13782 R7 4.38079 0.00355 0.00149 0.01585 0.01734 4.39812 R8 4.38079 0.00355 0.00149 0.01585 0.01733 4.39812 A1 1.62737 0.00261 -0.00503 0.00748 0.00244 1.62981 A2 1.62735 0.00261 -0.00503 0.00748 0.00244 1.62979 A3 1.51424 -0.00261 0.00503 -0.00748 -0.00244 1.51179 A4 1.88906 0.00081 -0.00268 0.00484 0.00219 1.89125 A5 1.93944 0.00050 -0.00003 0.00207 0.00202 1.94147 A6 1.88910 0.00081 -0.00268 0.00484 0.00219 1.89129 A7 1.93950 0.00050 -0.00003 0.00206 0.00202 1.94152 A8 2.17769 -0.00061 0.00143 -0.00636 -0.00494 2.17275 A9 1.51423 -0.00261 0.00503 -0.00748 -0.00244 1.51179 A10 1.88912 0.00081 -0.00268 0.00484 0.00218 1.89130 A11 1.93949 0.00050 -0.00003 0.00206 0.00202 1.94151 A12 1.88905 0.00081 -0.00268 0.00485 0.00219 1.89124 A13 1.93945 0.00050 -0.00003 0.00206 0.00202 1.94147 A14 2.17769 -0.00061 0.00143 -0.00636 -0.00494 2.17275 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D2 -1.88738 -0.00003 0.00126 -0.00289 -0.00161 -1.88899 D3 1.94460 -0.00044 0.00192 -0.00053 0.00139 1.94599 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 -1.88745 -0.00003 0.00126 -0.00289 -0.00161 -1.88906 D6 1.94444 -0.00044 0.00192 -0.00053 0.00140 1.94583 D7 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D8 1.88734 0.00003 -0.00126 0.00289 0.00161 1.88895 D9 -1.94455 0.00044 -0.00192 0.00053 -0.00140 -1.94595 D10 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D11 1.88751 0.00003 -0.00127 0.00288 0.00160 1.88911 D12 -1.94447 0.00044 -0.00192 0.00053 -0.00140 -1.94587 Item Value Threshold Converged? Maximum Force 0.005592 0.000002 NO RMS Force 0.001926 0.000001 NO Maximum Displacement 0.020299 0.000006 NO RMS Displacement 0.007730 0.000004 NO Predicted change in Energy=-2.427985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.634358 1.931401 -0.000221 2 17 0 -0.281443 -0.421097 0.000059 3 17 0 -3.402850 -1.190319 -1.920282 4 17 0 0.486923 2.700513 1.920339 5 35 0 0.580969 2.794123 -2.075293 6 35 0 -3.496692 -1.283668 2.075357 7 13 0 -0.210307 2.002870 -0.034576 8 13 0 -2.705516 -0.492550 0.034547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.327229 0.000000 3 Cl 3.744643 3.744675 0.000000 4 Cl 3.744660 3.744638 6.709641 0.000000 5 Br 3.922823 3.922815 5.636543 3.997834 0.000000 6 Br 3.922793 3.922845 3.997831 5.636214 7.105180 7 Al 2.425347 2.425258 4.893330 2.189640 2.327386 8 Al 2.425244 2.425371 2.189638 4.893212 5.104373 6 7 8 6 Br 0.000000 7 Al 5.104260 0.000000 8 Al 2.327387 3.529585 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000010 -0.000097 1.663600 2 17 0 -0.000040 -0.000067 -1.663629 3 17 0 1.823467 -2.816067 -0.000032 4 17 0 -1.823260 2.816042 0.000013 5 35 0 -3.453243 -0.834414 0.000020 6 35 0 3.453148 0.834521 0.000003 7 13 0 -1.647152 0.633495 -0.000049 8 13 0 1.647176 -0.633537 0.000048 --------------------------------------------------------------------- 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 139.8908672019 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4726581677 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 17 0.001775396 -0.001770353 0.000000456 2 17 -0.001778075 0.001772128 0.000000179 3 17 0.000453146 0.000453818 0.002160947 4 17 -0.000453144 -0.000453558 -0.002161265 5 35 0.000459809 0.000459615 -0.001245863 6 35 -0.000459607 -0.000459547 0.001245787 7 13 0.000448651 0.000452174 0.003936547 8 13 -0.000446176 -0.000454276 -0.003936789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936789 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=-1.18025049D-04 EMin= 7.55594176D-02 Quartic linear search produced a step of 0.77646. Iteration 1 RMS(Cart)= 0.01057662 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 4.58324 -0.00063 -0.00661 -0.00475 -0.01137 4.57188 R2 4.58305 -0.00063 -0.00661 -0.00475 -0.01136 4.57169 R3 4.58307 -0.00063 -0.00661 -0.00475 -0.01136 4.57171 R4 4.58329 -0.00063 -0.00661 -0.00475 -0.01137 4.57192 R5 4.13782 -0.00222 -0.01926 0.00173 -0.01753 4.12029 R6 4.13782 -0.00222 -0.01926 0.00173 -0.01753 4.12030 R7 4.39812 0.00141 0.01346 -0.00210 0.01136 4.40948 R8 4.39812 0.00141 0.01346 -0.00210 0.01135 4.40948 A1 1.62981 0.00233 0.00190 0.01020 0.01209 1.64190 A2 1.62979 0.00233 0.00190 0.01020 0.01209 1.64188 A3 1.51179 -0.00233 -0.00190 -0.01020 -0.01209 1.49970 A4 1.89125 0.00079 0.00170 0.00440 0.00611 1.89736 A5 1.94147 0.00028 0.00157 -0.00011 0.00145 1.94292 A6 1.89129 0.00079 0.00170 0.00440 0.00611 1.89740 A7 1.94152 0.00028 0.00157 -0.00011 0.00145 1.94297 A8 2.17275 -0.00041 -0.00383 -0.00113 -0.00497 2.16778 A9 1.51179 -0.00233 -0.00190 -0.01020 -0.01209 1.49970 A10 1.89130 0.00079 0.00169 0.00440 0.00611 1.89741 A11 1.94151 0.00028 0.00157 -0.00011 0.00145 1.94296 A12 1.89124 0.00079 0.00170 0.00440 0.00612 1.89736 A13 1.94147 0.00028 0.00157 -0.00011 0.00145 1.94292 A14 2.17275 -0.00041 -0.00384 -0.00113 -0.00497 2.16778 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D2 -1.88899 -0.00011 -0.00125 -0.00148 -0.00271 -1.89169 D3 1.94599 -0.00059 0.00108 -0.00415 -0.00307 1.94292 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 -1.88906 -0.00011 -0.00125 -0.00148 -0.00271 -1.89176 D6 1.94583 -0.00059 0.00109 -0.00415 -0.00306 1.94277 D7 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D8 1.88895 0.00011 0.00125 0.00148 0.00271 1.89166 D9 -1.94595 0.00059 -0.00108 0.00415 0.00307 -1.94288 D10 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D11 1.88911 0.00011 0.00124 0.00148 0.00270 1.89181 D12 -1.94587 0.00059 -0.00109 0.00415 0.00306 -1.94281 Item Value Threshold Converged? Maximum Force 0.002326 0.000002 NO RMS Force 0.001106 0.000001 NO Maximum Displacement 0.019771 0.000006 NO RMS Displacement 0.010541 0.000004 NO Predicted change in Energy=-1.441450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.623896 1.920939 -0.000217 2 17 0 -0.291906 -0.410635 0.000062 3 17 0 -3.408677 -1.196136 -1.913159 4 17 0 0.492747 2.706343 1.913213 5 35 0 0.589252 2.802397 -2.074297 6 35 0 -3.504972 -1.291956 2.074357 7 13 0 -0.206275 2.006907 -0.030020 8 13 0 -2.709548 -0.496587 0.029993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.297639 0.000000 3 Cl 3.740506 3.740547 0.000000 4 Cl 3.740526 3.740505 6.715026 0.000000 5 Br 3.924678 3.924663 5.656648 3.989833 0.000000 6 Br 3.924646 3.924694 3.989829 5.656335 7.123042 7 Al 2.419333 2.419245 4.905209 2.180366 2.333396 8 Al 2.419232 2.419355 2.180364 4.905097 5.117950 6 7 8 6 Br 0.000000 7 Al 5.117841 0.000000 8 Al 2.333396 3.540827 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000011 -0.000095 1.648807 2 17 0 -0.000040 -0.000061 -1.648832 3 17 0 1.840976 -2.807868 -0.000024 4 17 0 -1.840779 2.807846 0.000021 5 35 0 -3.461576 -0.837944 0.000015 6 35 0 3.461486 0.838045 -0.000001 7 13 0 -1.652352 0.635637 -0.000045 8 13 0 1.652375 -0.635677 0.000046 --------------------------------------------------------------------- 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 139.9972781773 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728267756 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 17 0.000250702 -0.000245603 0.000000249 2 17 -0.000253287 0.000247280 0.000000274 3 17 -0.000270375 -0.000270328 -0.000037823 4 17 0.000270321 0.000270361 0.000037499 5 35 -0.000037672 -0.000037778 -0.000120907 6 35 0.000037685 0.000037724 0.000121023 7 13 0.000455928 0.000459197 0.000609570 8 13 -0.000453301 -0.000460854 -0.000609885 ------------------------------------------------------------------- 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=-2.83510965D-05 EMin= 7.55230054D-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 4.57188 0.00023 -0.00250 0.00118 -0.00132 4.57056 R2 4.57169 0.00024 -0.00250 0.00119 -0.00131 4.57037 R3 4.57171 0.00024 -0.00250 0.00118 -0.00131 4.57040 R4 4.57192 0.00023 -0.00250 0.00118 -0.00132 4.57060 R5 4.12029 0.00021 -0.00385 0.00382 -0.00004 4.12025 R6 4.12030 0.00021 -0.00385 0.00382 -0.00004 4.12026 R7 4.40948 0.00008 0.00250 -0.00044 0.00206 4.41154 R8 4.40948 0.00008 0.00250 -0.00044 0.00206 4.41154 A1 1.64190 0.00094 0.00266 0.00381 0.00646 1.64836 A2 1.64188 0.00094 0.00266 0.00381 0.00647 1.64835 A3 1.49970 -0.00094 -0.00266 -0.00381 -0.00646 1.49324 A4 1.89736 0.00052 0.00134 0.00256 0.00392 1.90128 A5 1.94292 -0.00004 0.00032 -0.00094 -0.00063 1.94229 A6 1.89740 0.00052 0.00134 0.00256 0.00392 1.90132 A7 1.94297 -0.00004 0.00032 -0.00094 -0.00063 1.94233 A8 2.16778 -0.00023 -0.00109 -0.00043 -0.00153 2.16625 A9 1.49970 -0.00094 -0.00266 -0.00381 -0.00646 1.49324 A10 1.89741 0.00052 0.00134 0.00256 0.00392 1.90133 A11 1.94296 -0.00004 0.00032 -0.00094 -0.00063 1.94233 A12 1.89736 0.00052 0.00135 0.00256 0.00392 1.90128 A13 1.94292 -0.00004 0.00032 -0.00094 -0.00063 1.94229 A14 2.16778 -0.00023 -0.00109 -0.00043 -0.00153 2.16625 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 -1.89169 -0.00026 -0.00060 -0.00154 -0.00212 -1.89381 D3 1.94292 -0.00041 -0.00068 -0.00257 -0.00324 1.93968 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 -1.89176 -0.00026 -0.00060 -0.00153 -0.00212 -1.89388 D6 1.94277 -0.00041 -0.00067 -0.00257 -0.00324 1.93953 D7 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D8 1.89166 0.00026 0.00060 0.00154 0.00212 1.89377 D9 -1.94288 0.00041 0.00067 0.00257 0.00324 -1.93964 D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D11 1.89181 0.00026 0.00059 0.00153 0.00212 1.89393 D12 -1.94281 0.00041 0.00067 0.00257 0.00324 -1.93957 Item Value Threshold Converged? Maximum Force 0.000939 0.000002 NO RMS Force 0.000419 0.000001 NO Maximum Displacement 0.012701 0.000006 NO RMS Displacement 0.006089 0.000004 NO Predicted change in Energy=-2.000386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619509 1.916553 -0.000214 2 17 0 -0.296293 -0.406248 0.000063 3 17 0 -3.415395 -1.202852 -1.913830 4 17 0 0.499467 2.713065 1.913881 5 35 0 0.591805 2.804949 -2.073166 6 35 0 -3.507525 -1.294512 2.073224 7 13 0 -0.202840 2.010344 -0.026959 8 13 0 -2.712983 -0.500024 0.026931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.285230 0.000000 3 Cl 3.745137 3.745179 0.000000 4 Cl 3.745157 3.745136 6.731413 0.000000 5 Br 3.924145 3.924129 5.669701 3.989175 0.000000 6 Br 3.924112 3.924159 3.989172 5.669395 7.127597 7 Al 2.418636 2.418550 4.919900 2.180347 2.334485 8 Al 2.418537 2.418658 2.180345 4.919792 5.123952 6 7 8 6 Br 0.000000 7 Al 5.123844 0.000000 8 Al 2.334485 3.550446 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000013 -0.000093 1.642603 2 17 0 -0.000039 -0.000059 -1.642627 3 17 0 1.856551 -2.807421 -0.000023 4 17 0 -1.856359 2.807400 0.000022 5 35 0 -3.462401 -0.844195 0.000014 6 35 0 3.462311 0.844294 -0.000002 7 13 0 -1.657304 0.636158 -0.000043 8 13 0 1.657327 -0.636197 0.000045 --------------------------------------------------------------------- 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 139.9442596424 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728535074 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 17 -0.000246806 0.000251839 0.000000159 2 17 0.000244293 -0.000250215 0.000000305 3 17 -0.000204654 -0.000204625 -0.000016753 4 17 0.000204639 0.000204666 0.000016506 5 35 -0.000098022 -0.000098093 0.000075295 6 35 0.000097996 0.000098017 -0.000075214 7 13 0.000362092 0.000365324 0.000322680 8 13 -0.000359538 -0.000366913 -0.000322978 ------------------------------------------------------------------- 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=-5.37680402D-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 4.57056 0.00036 -0.00070 0.00280 0.00210 4.57266 R2 4.57037 0.00036 -0.00069 0.00280 0.00210 4.57248 R3 4.57040 0.00036 -0.00070 0.00280 0.00210 4.57250 R4 4.57060 0.00036 -0.00070 0.00280 0.00210 4.57270 R5 4.12025 0.00015 -0.00002 0.00036 0.00034 4.12060 R6 4.12026 0.00015 -0.00002 0.00036 0.00034 4.12060 R7 4.41154 -0.00013 0.00109 -0.00074 0.00034 4.41188 R8 4.41154 -0.00013 0.00109 -0.00074 0.00034 4.41188 A1 1.64836 0.00019 0.00342 0.00008 0.00350 1.65186 A2 1.64835 0.00019 0.00342 0.00008 0.00350 1.65185 A3 1.49324 -0.00019 -0.00342 -0.00008 -0.00350 1.48974 A4 1.90128 0.00032 0.00207 0.00130 0.00338 1.90466 A5 1.94229 -0.00014 -0.00033 -0.00121 -0.00156 1.94073 A6 1.90132 0.00032 0.00207 0.00130 0.00338 1.90470 A7 1.94233 -0.00014 -0.00033 -0.00122 -0.00156 1.94077 A8 2.16625 -0.00016 -0.00081 -0.00005 -0.00086 2.16539 A9 1.49324 -0.00019 -0.00342 -0.00008 -0.00350 1.48974 A10 1.90133 0.00032 0.00207 0.00130 0.00338 1.90470 A11 1.94233 -0.00014 -0.00033 -0.00122 -0.00156 1.94077 A12 1.90128 0.00032 0.00207 0.00130 0.00338 1.90466 A13 1.94229 -0.00014 -0.00033 -0.00121 -0.00156 1.94073 A14 2.16625 -0.00016 -0.00081 -0.00005 -0.00086 2.16539 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 -1.89381 -0.00028 -0.00112 -0.00139 -0.00250 -1.89632 D3 1.93968 -0.00023 -0.00172 -0.00142 -0.00313 1.93655 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 -1.89388 -0.00028 -0.00112 -0.00139 -0.00250 -1.89638 D6 1.93953 -0.00023 -0.00171 -0.00142 -0.00312 1.93640 D7 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D8 1.89377 0.00028 0.00112 0.00139 0.00251 1.89628 D9 -1.93964 0.00023 0.00171 0.00142 0.00313 -1.93651 D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D11 1.89393 0.00028 0.00112 0.00139 0.00250 1.89642 D12 -1.93957 0.00023 0.00171 0.00142 0.00312 -1.93644 Item Value Threshold Converged? Maximum Force 0.000364 0.000002 NO RMS Force 0.000231 0.000001 NO Maximum Displacement 0.010858 0.000006 NO RMS Displacement 0.004593 0.000004 NO Predicted change in Energy=-8.435009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.617845 1.914888 -0.000211 2 17 0 -0.297959 -0.404584 0.000066 3 17 0 -3.421136 -1.208593 -1.914987 4 17 0 0.505211 2.718810 1.915035 5 35 0 0.592541 2.805683 -2.071650 6 35 0 -3.508264 -1.295252 2.071705 7 13 0 -0.200200 2.012986 -0.023757 8 13 0 -2.715624 -0.502667 0.023730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.280521 0.000000 3 Cl 3.750703 3.750746 0.000000 4 Cl 3.750724 3.750703 6.746092 0.000000 5 Br 3.923130 3.923112 5.678781 3.988587 0.000000 6 Br 3.923096 3.923141 3.988586 5.678487 7.127528 7 Al 2.419748 2.419663 4.932519 2.180529 2.334667 8 Al 2.419650 2.419769 2.180527 4.932416 5.126378 6 7 8 6 Br 0.000000 7 Al 5.126274 0.000000 8 Al 2.334668 3.557825 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000014 -0.000090 1.640249 2 17 0 -0.000038 -0.000056 -1.640272 3 17 0 1.869978 -2.807316 -0.000021 4 17 0 -1.869794 2.807295 0.000023 5 35 0 -3.460897 -0.850193 0.000013 6 35 0 3.460810 0.850288 -0.000003 7 13 0 -1.661016 0.636784 -0.000042 8 13 0 1.661039 -0.636822 0.000044 --------------------------------------------------------------------- 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 139.8738239019 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728649293 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 17 -0.000313495 0.000318408 0.000000123 2 17 0.000311093 -0.000316861 0.000000293 3 17 -0.000115755 -0.000115714 0.000050935 4 17 0.000115761 0.000115761 -0.000051127 5 35 -0.000080506 -0.000080553 0.000090180 6 35 0.000080470 0.000080479 -0.000090171 7 13 0.000111463 0.000114599 0.000244447 8 13 -0.000109031 -0.000116119 -0.000244680 ------------------------------------------------------------------- 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=-2.55279748D-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 4.57266 0.00023 0.00386 -0.00056 0.00330 4.57597 R2 4.57248 0.00023 0.00387 -0.00056 0.00331 4.57579 R3 4.57250 0.00023 0.00387 -0.00056 0.00331 4.57581 R4 4.57270 0.00022 0.00386 -0.00056 0.00330 4.57600 R5 4.12060 0.00003 0.00051 -0.00056 -0.00004 4.12056 R6 4.12060 0.00003 0.00051 -0.00056 -0.00004 4.12056 R7 4.41188 -0.00013 -0.00089 0.00079 -0.00010 4.41178 R8 4.41188 -0.00013 -0.00089 0.00079 -0.00010 4.41179 A1 1.65186 -0.00019 0.00065 -0.00051 0.00015 1.65201 A2 1.65185 -0.00019 0.00065 -0.00051 0.00015 1.65199 A3 1.48974 0.00019 -0.00065 0.00051 -0.00015 1.48959 A4 1.90466 0.00016 0.00218 0.00107 0.00324 1.90790 A5 1.94073 -0.00015 -0.00179 -0.00064 -0.00243 1.93831 A6 1.90470 0.00016 0.00218 0.00107 0.00324 1.90794 A7 1.94077 -0.00015 -0.00179 -0.00064 -0.00243 1.93834 A8 2.16539 -0.00011 -0.00020 -0.00085 -0.00105 2.16434 A9 1.48974 0.00019 -0.00065 0.00051 -0.00015 1.48959 A10 1.90470 0.00016 0.00218 0.00107 0.00324 1.90795 A11 1.94077 -0.00015 -0.00179 -0.00064 -0.00243 1.93834 A12 1.90466 0.00016 0.00218 0.00107 0.00324 1.90790 A13 1.94073 -0.00015 -0.00179 -0.00064 -0.00243 1.93830 A14 2.16539 -0.00011 -0.00020 -0.00085 -0.00105 2.16434 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D2 -1.89632 -0.00024 -0.00214 -0.00134 -0.00349 -1.89981 D3 1.93655 -0.00010 -0.00228 -0.00053 -0.00281 1.93373 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D5 -1.89638 -0.00024 -0.00214 -0.00134 -0.00349 -1.89987 D6 1.93640 -0.00010 -0.00227 -0.00053 -0.00281 1.93360 D7 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 1.89628 0.00024 0.00214 0.00134 0.00349 1.89977 D9 -1.93651 0.00010 0.00228 0.00053 0.00281 -1.93370 D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D11 1.89642 0.00024 0.00214 0.00134 0.00349 1.89991 D12 -1.93644 0.00010 0.00227 0.00053 0.00281 -1.93364 Item Value Threshold Converged? Maximum Force 0.000242 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.008525 0.000006 NO RMS Displacement 0.003709 0.000004 NO Predicted change in Energy=-3.483339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.618592 1.915636 -0.000206 2 17 0 -0.297213 -0.405330 0.000071 3 17 0 -3.425639 -1.213096 -1.916101 4 17 0 0.509721 2.723321 1.916144 5 35 0 0.591379 2.804519 -2.069604 6 35 0 -3.507106 -1.294096 2.069655 7 13 0 -0.199176 2.014013 -0.020079 8 13 0 -2.716648 -0.503695 0.020051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.282634 0.000000 3 Cl 3.756453 3.756494 0.000000 4 Cl 3.756473 3.756453 6.757850 0.000000 5 Br 3.921280 3.921260 5.683417 3.987411 0.000000 6 Br 3.921245 3.921288 3.987411 5.683142 7.122478 7 Al 2.421497 2.421413 4.941578 2.180507 2.334616 8 Al 2.421401 2.421517 2.180506 4.941483 5.123864 6 7 8 6 Br 0.000000 7 Al 5.123766 0.000000 8 Al 2.334616 3.560636 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000015 -0.000084 1.641306 2 17 0 -0.000036 -0.000052 -1.641327 3 17 0 1.880954 -2.807049 -0.000020 4 17 0 -1.880782 2.807029 0.000023 5 35 0 -3.456951 -0.855639 0.000012 6 35 0 3.456870 0.855728 -0.000004 7 13 0 -1.662247 0.637501 -0.000041 8 13 0 1.662269 -0.637537 0.000042 --------------------------------------------------------------------- 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 139.8110027745 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728720596 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 17 -0.000071470 0.000076232 0.000000121 2 17 0.000069234 -0.000074800 0.000000239 3 17 -0.000031735 -0.000031688 0.000056140 4 17 0.000031754 0.000031733 -0.000056280 5 35 -0.000041576 -0.000041605 0.000042192 6 35 0.000041535 0.000041541 -0.000042255 7 13 -0.000093031 -0.000090005 0.000142163 8 13 0.000095288 0.000088592 -0.000142321 ------------------------------------------------------------------- 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=-6.67870146D-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 4.57597 -0.00002 0.00054 -0.00044 0.00010 4.57606 R2 4.57579 -0.00002 0.00054 -0.00044 0.00010 4.57589 R3 4.57581 -0.00002 0.00054 -0.00044 0.00010 4.57591 R4 4.57600 -0.00002 0.00054 -0.00044 0.00009 4.57610 R5 4.12056 -0.00003 -0.00060 0.00021 -0.00039 4.12017 R6 4.12056 -0.00003 -0.00060 0.00021 -0.00039 4.12017 R7 4.41178 -0.00006 0.00064 -0.00076 -0.00012 4.41166 R8 4.41179 -0.00006 0.00064 -0.00076 -0.00012 4.41166 A1 1.65201 -0.00018 -0.00103 -0.00004 -0.00107 1.65094 A2 1.65199 -0.00018 -0.00103 -0.00004 -0.00107 1.65092 A3 1.48959 0.00018 0.00103 0.00004 0.00107 1.49067 A4 1.90790 0.00005 0.00181 0.00017 0.00199 1.90989 A5 1.93831 -0.00009 -0.00138 -0.00025 -0.00163 1.93668 A6 1.90794 0.00005 0.00181 0.00017 0.00198 1.90992 A7 1.93834 -0.00009 -0.00138 -0.00025 -0.00163 1.93672 A8 2.16434 -0.00003 -0.00110 0.00009 -0.00101 2.16332 A9 1.48959 0.00018 0.00103 0.00004 0.00107 1.49066 A10 1.90795 0.00005 0.00181 0.00017 0.00198 1.90993 A11 1.93834 -0.00009 -0.00138 -0.00025 -0.00163 1.93671 A12 1.90790 0.00005 0.00181 0.00017 0.00199 1.90989 A13 1.93830 -0.00009 -0.00138 -0.00025 -0.00163 1.93667 A14 2.16434 -0.00003 -0.00110 0.00009 -0.00101 2.16333 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 -1.89981 -0.00012 -0.00234 -0.00021 -0.00255 -1.90236 D3 1.93373 -0.00003 -0.00117 -0.00026 -0.00144 1.93230 D4 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D5 -1.89987 -0.00012 -0.00234 -0.00020 -0.00254 -1.90241 D6 1.93360 -0.00003 -0.00117 -0.00026 -0.00143 1.93217 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 1.89977 0.00012 0.00234 0.00021 0.00255 1.90232 D9 -1.93370 0.00003 0.00117 0.00026 0.00144 -1.93226 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D11 1.89991 0.00012 0.00234 0.00020 0.00254 1.90245 D12 -1.93364 0.00003 0.00117 0.00026 0.00143 -1.93221 Item Value Threshold Converged? Maximum Force 0.000179 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.004474 0.000006 NO RMS Displacement 0.002155 0.000004 NO Predicted change in Energy=-7.140021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619291 1.916336 -0.000202 2 17 0 -0.296515 -0.406030 0.000075 3 17 0 -3.427427 -1.214882 -1.916500 4 17 0 0.511514 2.725116 1.916538 5 35 0 0.589668 2.802807 -2.068036 6 35 0 -3.505401 -1.292392 2.068082 7 13 0 -0.199754 2.013437 -0.017712 8 13 0 -2.716070 -0.503118 0.017685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284611 0.000000 3 Cl 3.758963 3.759004 0.000000 4 Cl 3.758984 3.758964 6.762471 0.000000 5 Br 3.919080 3.919061 5.683471 3.986098 0.000000 6 Br 3.919046 3.919087 3.986099 5.683216 7.116721 7 Al 2.421548 2.421466 4.944220 2.180301 2.334550 8 Al 2.421455 2.421566 2.180300 4.944132 5.119305 6 7 8 6 Br 0.000000 7 Al 5.119213 0.000000 8 Al 2.334551 3.558953 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000015 -0.000079 1.642296 2 17 0 -0.000034 -0.000047 -1.642315 3 17 0 1.885795 -2.806579 -0.000019 4 17 0 -1.885636 2.806560 0.000024 5 35 0 -3.453318 -0.858321 0.000010 6 35 0 3.453243 0.858404 -0.000004 7 13 0 -1.661217 0.637840 -0.000039 8 13 0 1.661238 -0.637874 0.000042 --------------------------------------------------------------------- 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 139.8100783027 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: "H:\Mini Project\Isomer 3 optimisation.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=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728738765 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 17 0.000014582 -0.000009942 0.000000113 2 17 -0.000016667 0.000011264 0.000000204 3 17 0.000003624 0.000003663 0.000001930 4 17 -0.000003593 -0.000003621 -0.000002024 5 35 -0.000013259 -0.000013281 -0.000005080 6 35 0.000013208 0.000013226 0.000005009 7 13 -0.000045302 -0.000042295 0.000033035 8 13 0.000047407 0.000040986 -0.000033187 ------------------------------------------------------------------- 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=-5.63597658D-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 4.57606 -0.00004 -0.00045 -0.00001 -0.00046 4.57560 R2 4.57589 -0.00003 -0.00045 -0.00001 -0.00046 4.57543 R3 4.57591 -0.00004 -0.00045 -0.00001 -0.00046 4.57545 R4 4.57610 -0.00004 -0.00045 -0.00001 -0.00046 4.57563 R5 4.12017 0.00000 -0.00011 0.00005 -0.00006 4.12011 R6 4.12017 0.00000 -0.00011 0.00005 -0.00006 4.12011 R7 4.41166 0.00000 -0.00011 0.00007 -0.00004 4.41162 R8 4.41166 0.00000 -0.00011 0.00007 -0.00004 4.41162 A1 1.65094 -0.00005 -0.00039 -0.00001 -0.00040 1.65053 A2 1.65092 -0.00005 -0.00039 -0.00001 -0.00040 1.65052 A3 1.49067 0.00005 0.00039 0.00001 0.00040 1.49107 A4 1.90989 0.00000 0.00027 -0.00002 0.00025 1.91014 A5 1.93668 -0.00003 -0.00026 -0.00009 -0.00034 1.93634 A6 1.90992 0.00000 0.00027 -0.00002 0.00025 1.91017 A7 1.93672 -0.00003 -0.00026 -0.00009 -0.00035 1.93637 A8 2.16332 0.00002 -0.00020 0.00014 -0.00006 2.16327 A9 1.49066 0.00005 0.00039 0.00001 0.00040 1.49107 A10 1.90993 0.00000 0.00027 -0.00002 0.00025 1.91018 A11 1.93671 -0.00003 -0.00026 -0.00009 -0.00034 1.93637 A12 1.90989 0.00000 0.00027 -0.00002 0.00025 1.91014 A13 1.93667 -0.00003 -0.00026 -0.00009 -0.00034 1.93633 A14 2.16333 0.00002 -0.00020 0.00014 -0.00006 2.16327 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 -1.90236 -0.00001 -0.00043 0.00001 -0.00042 -1.90278 D3 1.93230 -0.00002 -0.00014 -0.00009 -0.00024 1.93206 D4 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D5 -1.90241 -0.00001 -0.00043 0.00001 -0.00041 -1.90282 D6 1.93217 -0.00001 -0.00014 -0.00009 -0.00024 1.93193 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 1.90232 0.00001 0.00043 -0.00001 0.00042 1.90274 D9 -1.93226 0.00002 0.00014 0.00009 0.00024 -1.93202 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D11 1.90245 0.00001 0.00042 -0.00001 0.00041 1.90286 D12 -1.93221 0.00002 0.00014 0.00009 0.00024 -1.93197 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.001182 0.000006 NO RMS Displacement 0.000522 0.000004 NO Predicted change in Energy=-7.356843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619427 1.916473 -0.000200 2 17 0 -0.296379 -0.406166 0.000078 3 17 0 -3.427377 -1.214832 -1.916635 4 17 0 0.511469 2.725070 1.916671 5 35 0 0.589043 2.802181 -2.067822 6 35 0 -3.504780 -1.291771 2.067865 7 13 0 -0.200113 2.013079 -0.017315 8 13 0 -2.715711 -0.502760 0.017289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284997 0.000000 3 Cl 3.759066 3.759106 0.000000 4 Cl 3.759086 3.759067 6.762512 0.000000 5 Br 3.918396 3.918376 5.682508 3.985993 0.000000 6 Br 3.918363 3.918402 3.985994 5.682264 7.115036 7 Al 2.421303 2.421222 4.943891 2.180271 2.334530 8 Al 2.421212 2.421321 2.180269 4.943807 5.117785 6 7 8 6 Br 0.000000 7 Al 5.117698 0.000000 8 Al 2.334530 3.557932 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000015 -0.000076 1.642489 2 17 0 -0.000033 -0.000044 -1.642507 3 17 0 1.885751 -2.806630 -0.000018 4 17 0 -1.885599 2.806612 0.000023 5 35 0 -3.452396 -0.858533 0.000010 6 35 0 3.452324 0.858612 -0.000004 7 13 0 -1.660616 0.637981 -0.000039 8 13 0 1.660636 -0.638013 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5763464 0.2047372 0.1702795 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 139.8197891534 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: "H:\Mini Project\Isomer 3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728739954 A.U. after 6 cycles NFock= 6 Conv=0.72D-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 17 0.000007897 -0.000003329 0.000000111 2 17 -0.000009905 0.000004593 0.000000196 3 17 0.000006896 0.000006933 -0.000005488 4 17 -0.000006862 -0.000006892 0.000005406 5 35 -0.000004948 -0.000004971 -0.000014081 6 35 0.000004896 0.000004920 0.000014022 7 13 0.000002392 0.000005404 0.000016766 8 13 -0.000000366 -0.000006658 -0.000016932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016932 RMS 0.000008118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024933 RMS 0.000009663 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -1.19D-07 DEPred=-7.36D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.78D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.03017 0.07523 0.10118 0.10785 0.12941 Eigenvalues --- 0.14314 0.17383 0.17383 0.17462 0.17462 Eigenvalues --- 0.20588 0.20785 0.21689 0.30459 0.87115 Eigenvalues --- 2.57991 2.60310 2.84091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.23840 -1.66182 0.58716 -0.16775 0.00401 Iteration 1 RMS(Cart)= 0.00024299 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57560 -0.00001 -0.00008 0.00001 -0.00007 4.57553 R2 4.57543 0.00000 -0.00008 0.00001 -0.00007 4.57536 R3 4.57545 -0.00001 -0.00008 0.00001 -0.00007 4.57538 R4 4.57563 -0.00001 -0.00008 0.00001 -0.00007 4.57556 R5 4.12011 0.00000 0.00009 -0.00011 -0.00002 4.12009 R6 4.12011 0.00000 0.00009 -0.00011 -0.00002 4.12009 R7 4.41162 0.00001 -0.00001 0.00005 0.00004 4.41166 R8 4.41162 0.00001 -0.00001 0.00005 0.00004 4.41166 A1 1.65053 0.00000 -0.00004 0.00000 -0.00003 1.65050 A2 1.65052 0.00000 -0.00004 0.00000 -0.00003 1.65049 A3 1.49107 0.00000 0.00004 0.00000 0.00003 1.49110 A4 1.91014 -0.00001 -0.00001 -0.00001 -0.00002 1.91012 A5 1.93634 -0.00001 -0.00013 -0.00004 -0.00017 1.93616 A6 1.91017 -0.00001 -0.00001 -0.00001 -0.00002 1.91015 A7 1.93637 -0.00001 -0.00013 -0.00004 -0.00017 1.93620 A8 2.16327 0.00002 0.00019 0.00007 0.00027 2.16353 A9 1.49107 0.00000 0.00004 0.00000 0.00003 1.49110 A10 1.91018 -0.00001 -0.00001 -0.00001 -0.00002 1.91016 A11 1.93637 -0.00001 -0.00013 -0.00004 -0.00017 1.93619 A12 1.91014 -0.00001 -0.00001 -0.00001 -0.00002 1.91012 A13 1.93633 -0.00001 -0.00013 -0.00004 -0.00017 1.93616 A14 2.16327 0.00002 0.00019 0.00007 0.00027 2.16353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 -1.90278 0.00001 0.00000 0.00001 0.00001 -1.90277 D3 1.93206 -0.00001 -0.00014 -0.00005 -0.00019 1.93187 D4 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D5 -1.90282 0.00001 0.00000 0.00001 0.00001 -1.90281 D6 1.93193 -0.00001 -0.00013 -0.00005 -0.00018 1.93175 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 1.90274 -0.00001 0.00000 -0.00001 -0.00001 1.90273 D9 -1.93202 0.00001 0.00014 0.00005 0.00019 -1.93183 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D11 1.90286 -0.00001 0.00000 -0.00001 -0.00001 1.90285 D12 -1.93197 0.00001 0.00013 0.00005 0.00018 -1.93179 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.000557 0.000006 NO RMS Displacement 0.000243 0.000004 NO Predicted change in Energy=-6.166823D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619429 1.916476 -0.000197 2 17 0 -0.296377 -0.406168 0.000081 3 17 0 -3.427219 -1.214674 -1.916826 4 17 0 0.511316 2.724917 1.916858 5 35 0 0.588749 2.801887 -2.067927 6 35 0 -3.504490 -1.291482 2.067967 7 13 0 -0.200149 2.013043 -0.017199 8 13 0 -2.715674 -0.502725 0.017173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.285003 0.000000 3 Cl 3.759001 3.759040 0.000000 4 Cl 3.759022 3.759002 6.762364 0.000000 5 Br 3.918147 3.918128 5.681866 3.986281 0.000000 6 Br 3.918115 3.918153 3.986282 5.681636 7.114486 7 Al 2.421266 2.421187 4.943756 2.180258 2.334549 8 Al 2.421177 2.421283 2.180257 4.943677 5.117355 6 7 8 6 Br 0.000000 7 Al 5.117273 0.000000 8 Al 2.334550 3.557828 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000014 -0.000072 1.642493 2 17 0 -0.000032 -0.000041 -1.642510 3 17 0 1.885243 -2.806879 -0.000018 4 17 0 -1.885100 2.806862 0.000023 5 35 0 -3.452118 -0.858501 0.000009 6 35 0 3.452051 0.858576 -0.000004 7 13 0 -1.660475 0.638206 -0.000038 8 13 0 1.660494 -0.638237 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762775 0.2047751 0.1702998 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 139.8231488164 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: "H:\Mini Project\Isomer 3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740225 A.U. after 5 cycles NFock= 5 Conv=0.53D-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 17 0.000003030 0.000001436 0.000000110 2 17 -0.000004933 -0.000000248 0.000000187 3 17 0.000003412 0.000003448 -0.000003832 4 17 -0.000003379 -0.000003410 0.000003756 5 35 -0.000001213 -0.000001237 -0.000007141 6 35 0.000001165 0.000001192 0.000007093 7 13 0.000003236 0.000006235 0.000007247 8 13 -0.000001317 -0.000007415 -0.000007419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007419 RMS 0.000004241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011329 RMS 0.000004385 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.71D-08 DEPred=-6.17D-10 R= 4.40D+01 Trust test= 4.40D+01 RLast= 6.55D-04 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.02984 0.05166 0.08439 0.10122 0.12337 Eigenvalues --- 0.13436 0.14746 0.17384 0.17384 0.17461 Eigenvalues --- 0.17462 0.20589 0.20785 0.30459 0.87115 Eigenvalues --- 2.57978 2.60310 2.83973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.83411 -0.95164 0.11962 -0.00088 -0.00122 Iteration 1 RMS(Cart)= 0.00016454 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57553 0.00000 0.00000 0.00001 0.00001 4.57554 R2 4.57536 0.00000 0.00000 0.00001 0.00001 4.57537 R3 4.57538 0.00000 0.00000 0.00001 0.00001 4.57539 R4 4.57556 0.00000 0.00000 0.00001 0.00001 4.57557 R5 4.12009 0.00000 -0.00001 0.00001 -0.00001 4.12008 R6 4.12009 0.00000 -0.00001 0.00001 -0.00001 4.12008 R7 4.41166 0.00001 0.00004 0.00001 0.00005 4.41171 R8 4.41166 0.00001 0.00004 0.00001 0.00005 4.41171 A1 1.65050 0.00000 0.00002 -0.00001 0.00001 1.65051 A2 1.65049 0.00000 0.00002 -0.00001 0.00001 1.65050 A3 1.49110 0.00000 -0.00002 0.00001 -0.00001 1.49109 A4 1.91012 0.00000 -0.00004 -0.00001 -0.00004 1.91007 A5 1.93616 0.00000 -0.00011 0.00000 -0.00011 1.93605 A6 1.91015 0.00000 -0.00004 -0.00001 -0.00004 1.91011 A7 1.93620 0.00000 -0.00011 0.00000 -0.00011 1.93609 A8 2.16353 0.00001 0.00022 0.00000 0.00023 2.16376 A9 1.49110 0.00000 -0.00002 0.00001 -0.00001 1.49109 A10 1.91016 0.00000 -0.00004 -0.00001 -0.00004 1.91012 A11 1.93619 0.00000 -0.00011 0.00000 -0.00011 1.93608 A12 1.91012 0.00000 -0.00004 -0.00001 -0.00004 1.91008 A13 1.93616 0.00000 -0.00011 0.00000 -0.00011 1.93605 A14 2.16353 0.00001 0.00022 0.00000 0.00023 2.16376 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D2 -1.90277 0.00000 0.00005 0.00000 0.00005 -1.90272 D3 1.93187 -0.00001 -0.00014 0.00000 -0.00013 1.93174 D4 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D5 -1.90281 0.00000 0.00005 0.00000 0.00005 -1.90276 D6 1.93175 -0.00001 -0.00013 0.00001 -0.00013 1.93163 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 1.90273 0.00000 -0.00005 0.00000 -0.00005 1.90268 D9 -1.93183 0.00001 0.00013 0.00000 0.00013 -1.93170 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D11 1.90285 0.00000 -0.00005 0.00000 -0.00005 1.90279 D12 -1.93179 0.00001 0.00013 -0.00001 0.00013 -1.93166 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-5.539402D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619425 1.916472 -0.000194 2 17 0 -0.296383 -0.406164 0.000085 3 17 0 -3.427094 -1.214549 -1.916975 4 17 0 0.511196 2.724797 1.917004 5 35 0 0.588573 2.801709 -2.068044 6 35 0 -3.504319 -1.291311 2.068080 7 13 0 -0.200141 2.013053 -0.017144 8 13 0 -2.715682 -0.502735 0.017119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284991 0.000000 3 Cl 3.758945 3.758983 0.000000 4 Cl 3.758966 3.758946 6.762245 0.000000 5 Br 3.918022 3.918003 5.681437 3.986541 0.000000 6 Br 3.917992 3.918028 3.986541 5.681224 7.114217 7 Al 2.421270 2.421192 4.943682 2.180254 2.334574 8 Al 2.421183 2.421286 2.180253 4.943608 5.117162 6 7 8 6 Br 0.000000 7 Al 5.117086 0.000000 8 Al 2.334575 3.557852 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000014 -0.000068 1.642488 2 17 0 -0.000031 -0.000037 -1.642504 3 17 0 1.884821 -2.807087 -0.000017 4 17 0 -1.884688 2.807071 0.000023 5 35 0 -3.451990 -0.858453 0.000009 6 35 0 3.451927 0.858522 -0.000004 7 13 0 -1.660421 0.638382 -0.000037 8 13 0 1.660439 -0.638410 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762258 0.2047965 0.1703099 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 139.8245628255 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: "H:\Mini Project\Isomer 3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740309 A.U. after 5 cycles NFock= 5 Conv=0.57D-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 17 0.000001322 0.000003030 0.000000106 2 17 -0.000003107 -0.000001926 0.000000176 3 17 0.000000512 0.000000545 -0.000000800 4 17 -0.000000481 -0.000000510 0.000000731 5 35 0.000000512 0.000000488 0.000000819 6 35 -0.000000557 -0.000000528 -0.000000860 7 13 -0.000001170 0.000001808 0.000000704 8 13 0.000002968 -0.000002906 -0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002970 RMS 0.000000822 Search for a local minimum. Step number 21 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.35D-09 DEPred=-5.54D-09 R= 1.51D+00 Trust test= 1.51D+00 RLast= 4.91D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.02985 0.04812 0.08373 0.10127 0.11807 Eigenvalues --- 0.12602 0.14344 0.17383 0.17384 0.17461 Eigenvalues --- 0.17461 0.20590 0.20786 0.30459 0.87115 Eigenvalues --- 2.57965 2.60312 2.83866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04833 -0.08515 0.04021 -0.00329 -0.00009 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57554 0.00000 0.00000 0.00000 0.00000 4.57554 R2 4.57537 0.00000 0.00000 0.00000 0.00000 4.57538 R3 4.57539 0.00000 0.00000 0.00000 0.00000 4.57539 R4 4.57557 0.00000 0.00000 0.00000 0.00000 4.57557 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65051 0.00000 0.00000 0.00000 0.00000 1.65051 A2 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A6 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A7 1.93609 0.00000 0.00000 0.00000 0.00000 1.93609 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91012 0.00000 0.00000 0.00000 0.00000 1.91011 A11 1.93608 0.00000 0.00000 0.00000 0.00000 1.93608 A12 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A13 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D2 -1.90272 0.00000 0.00000 0.00000 0.00000 -1.90272 D3 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 D4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D5 -1.90276 0.00000 0.00000 0.00000 0.00000 -1.90275 D6 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 1.90268 0.00000 0.00000 0.00000 0.00000 1.90268 D9 -1.93170 0.00000 0.00000 0.00000 0.00000 -1.93170 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 D12 -1.93166 0.00000 0.00000 0.00000 0.00000 -1.93166 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.321592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619426 1.916473 -0.000192 2 17 0 -0.296382 -0.406165 0.000086 3 17 0 -3.427092 -1.214547 -1.916975 4 17 0 0.511196 2.724796 1.917003 5 35 0 0.588572 2.801708 -2.068045 6 35 0 -3.504320 -1.291312 2.068080 7 13 0 -0.200141 2.013054 -0.017144 8 13 0 -2.715682 -0.502735 0.017119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758945 3.758982 0.000000 4 Cl 3.758965 3.758946 6.762243 0.000000 5 Br 3.918023 3.918004 5.681433 3.986542 0.000000 6 Br 3.917993 3.918029 3.986542 5.681225 7.114219 7 Al 2.421271 2.421193 4.943680 2.180253 2.334575 8 Al 2.421185 2.421286 2.180252 4.943608 5.117163 6 7 8 6 Br 0.000000 7 Al 5.117088 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000014 -0.000067 1.642488 2 17 0 -0.000030 -0.000036 -1.642504 3 17 0 1.884816 -2.807087 -0.000017 4 17 0 -1.884686 2.807072 0.000022 5 35 0 -3.451991 -0.858453 0.000009 6 35 0 3.451929 0.858520 -0.000004 7 13 0 -1.660421 0.638383 -0.000036 8 13 0 1.660439 -0.638411 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762258 0.2047965 0.1703099 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 139.8245510321 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: "H:\Mini Project\Isomer 3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740309 A.U. after 2 cycles NFock= 2 Conv=0.73D-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 17 0.000001431 0.000002881 0.000000103 2 17 -0.000003180 -0.000001801 0.000000171 3 17 0.000000437 0.000000469 -0.000000934 4 17 -0.000000407 -0.000000434 0.000000870 5 35 0.000000478 0.000000455 0.000000922 6 35 -0.000000522 -0.000000494 -0.000000961 7 13 -0.000001300 0.000001661 0.000000498 8 13 0.000003063 -0.000002738 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003034 RMS 0.000000810 Search for a local minimum. Step number 22 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -2.55D-11 DEPred=-5.32D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 5.96D-06 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.02952 0.04796 0.07578 0.10126 0.12211 Eigenvalues --- 0.12349 0.14283 0.17383 0.17384 0.17461 Eigenvalues --- 0.17461 0.20590 0.20786 0.30459 0.87115 Eigenvalues --- 2.57941 2.60311 2.83643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17557 -0.17341 -0.00338 0.00144 -0.00023 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57554 0.00000 0.00000 0.00000 0.00000 4.57554 R2 4.57538 0.00000 0.00000 0.00000 0.00000 4.57538 R3 4.57539 0.00000 0.00000 0.00000 0.00000 4.57539 R4 4.57557 0.00000 0.00000 0.00000 0.00000 4.57557 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65051 0.00000 0.00000 0.00000 0.00000 1.65051 A2 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A6 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A7 1.93609 0.00000 0.00000 0.00000 0.00000 1.93609 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A11 1.93608 0.00000 0.00000 0.00000 0.00000 1.93608 A12 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A13 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D2 -1.90272 0.00000 0.00000 0.00000 0.00000 -1.90272 D3 1.93174 0.00000 0.00000 0.00000 0.00000 1.93173 D4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D5 -1.90275 0.00000 0.00000 0.00000 0.00000 -1.90275 D6 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 1.90268 0.00000 0.00000 0.00000 0.00000 1.90268 D9 -1.93170 0.00000 0.00000 0.00000 0.00000 -1.93170 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 D12 -1.93166 0.00000 0.00000 0.00000 0.00000 -1.93166 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.293547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619426 1.916473 -0.000191 2 17 0 -0.296383 -0.406165 0.000087 3 17 0 -3.427091 -1.214546 -1.916976 4 17 0 0.511197 2.724797 1.917003 5 35 0 0.588571 2.801707 -2.068046 6 35 0 -3.504321 -1.291313 2.068079 7 13 0 -0.200141 2.013054 -0.017144 8 13 0 -2.715682 -0.502736 0.017119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758945 3.758982 0.000000 4 Cl 3.758965 3.758946 6.762243 0.000000 5 Br 3.918023 3.918004 5.681430 3.986542 0.000000 6 Br 3.917994 3.918029 3.986543 5.681228 7.114219 7 Al 2.421271 2.421194 4.943679 2.180253 2.334575 8 Al 2.421185 2.421286 2.180252 4.943610 5.117162 6 7 8 6 Br 0.000000 7 Al 5.117089 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000014 -0.000065 1.642489 2 17 0 -0.000030 -0.000034 -1.642504 3 17 0 1.884814 -2.807087 -0.000017 4 17 0 -1.884688 2.807072 0.000022 5 35 0 -3.451990 -0.858454 0.000009 6 35 0 3.451930 0.858520 -0.000004 7 13 0 -1.660422 0.638384 -0.000036 8 13 0 1.660438 -0.638411 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762256 0.2047965 0.1703099 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 139.8245478106 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: "H:\Mini Project\Isomer 3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740309 A.U. after 2 cycles NFock= 2 Conv=0.88D-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 17 0.000001437 0.000002830 0.000000099 2 17 -0.000003145 -0.000001776 0.000000166 3 17 0.000000433 0.000000464 -0.000000935 4 17 -0.000000404 -0.000000430 0.000000874 5 35 0.000000474 0.000000452 0.000000949 6 35 -0.000000517 -0.000000489 -0.000000986 7 13 -0.000001314 0.000001631 0.000000467 8 13 0.000003035 -0.000002682 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003005 RMS 0.000000800 Search for a local minimum. Step number 23 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -1.21D-11 DEPred=-4.29D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 4.19D-06 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.02952 0.04786 0.07496 0.10126 0.11834 Eigenvalues --- 0.12402 0.14313 0.17383 0.17384 0.17461 Eigenvalues --- 0.17461 0.20590 0.20786 0.30459 0.87115 Eigenvalues --- 2.57884 2.60309 2.83124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 9.63096 -9.06210 0.41222 0.02633 -0.00742 Iteration 1 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57554 0.00000 0.00000 0.00000 0.00000 4.57553 R2 4.57538 0.00000 0.00001 0.00000 0.00001 4.57539 R3 4.57539 0.00000 0.00001 0.00000 0.00001 4.57540 R4 4.57557 0.00000 -0.00001 0.00000 -0.00001 4.57556 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65051 0.00000 0.00000 0.00000 0.00000 1.65051 A2 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91008 A5 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A6 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A7 1.93609 0.00000 0.00000 0.00000 0.00000 1.93608 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A11 1.93608 0.00000 0.00000 0.00000 0.00000 1.93608 A12 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A13 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D2 -1.90272 0.00000 -0.00001 0.00000 -0.00001 -1.90273 D3 1.93173 0.00000 -0.00001 0.00000 -0.00001 1.93172 D4 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D5 -1.90275 0.00000 0.00001 0.00000 0.00001 -1.90275 D6 1.93163 0.00000 0.00001 0.00000 0.00001 1.93164 D7 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D8 1.90268 0.00000 0.00001 0.00000 0.00001 1.90270 D9 -1.93170 0.00000 0.00001 0.00000 0.00001 -1.93169 D10 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D11 1.90279 0.00000 -0.00001 0.00000 -0.00001 1.90278 D12 -1.93166 0.00000 -0.00001 0.00000 -0.00001 -1.93167 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.054194D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619425 1.916476 -0.000180 2 17 0 -0.296385 -0.406165 0.000098 3 17 0 -3.427082 -1.214537 -1.916982 4 17 0 0.511207 2.724805 1.916997 5 35 0 0.588563 2.801697 -2.068053 6 35 0 -3.504330 -1.291322 2.068073 7 13 0 -0.200144 2.013057 -0.017143 8 13 0 -2.715678 -0.502739 0.017120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758946 3.758978 0.000000 4 Cl 3.758966 3.758947 6.762242 0.000000 5 Br 3.918022 3.918005 5.681404 3.986542 0.000000 6 Br 3.917997 3.918027 3.986543 5.681253 7.114219 7 Al 2.421268 2.421197 4.943670 2.180253 2.334575 8 Al 2.421191 2.421280 2.180253 4.943618 5.117153 6 7 8 6 Br 0.000000 7 Al 5.117098 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000014 -0.000051 1.642491 2 17 0 -0.000026 -0.000023 -1.642502 3 17 0 1.884798 -2.807085 -0.000016 4 17 0 -1.884703 2.807074 0.000020 5 35 0 -3.451983 -0.858462 0.000007 6 35 0 3.451938 0.858511 -0.000004 7 13 0 -1.660424 0.638387 -0.000033 8 13 0 1.660436 -0.638407 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762256 0.2047965 0.1703099 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 139.8245458188 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: "H:\Mini Project\Isomer 3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740310 A.U. after 4 cycles NFock= 4 Conv=0.14D-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 17 0.000001436 0.000002431 0.000000066 2 17 -0.000002736 -0.000001661 0.000000121 3 17 0.000000434 0.000000456 -0.000000916 4 17 -0.000000405 -0.000000432 0.000000867 5 35 0.000000477 0.000000451 0.000000965 6 35 -0.000000506 -0.000000483 -0.000001000 7 13 -0.000001321 0.000001544 0.000000502 8 13 0.000002622 -0.000002306 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002736 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002615 RMS 0.000000709 Search for a local minimum. Step number 24 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= -9.42D-11 DEPred=-4.05D-10 R= 2.32D-01 Trust test= 2.32D-01 RLast= 3.61D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.02950 0.04738 0.07463 0.10189 0.11714 Eigenvalues --- 0.12390 0.14267 0.17383 0.17386 0.17461 Eigenvalues --- 0.17463 0.20590 0.20786 0.30459 0.87114 Eigenvalues --- 2.55909 2.60266 2.73096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 5.86133 -4.79028 -0.75966 0.68644 0.00217 Iteration 1 RMS(Cart)= 0.00005120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57553 0.00000 -0.00002 0.00000 -0.00003 4.57551 R2 4.57539 0.00000 0.00005 0.00000 0.00005 4.57544 R3 4.57540 0.00000 0.00003 0.00000 0.00003 4.57543 R4 4.57556 0.00000 -0.00006 0.00000 -0.00006 4.57550 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65051 0.00000 -0.00001 0.00000 -0.00001 1.65050 A2 1.65050 0.00000 0.00001 0.00000 0.00001 1.65051 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91008 0.00000 0.00001 0.00000 0.00001 1.91009 A5 1.93605 0.00000 0.00001 0.00000 0.00001 1.93606 A6 1.91011 0.00000 -0.00001 0.00000 -0.00001 1.91010 A7 1.93608 0.00000 -0.00001 0.00000 -0.00001 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91011 0.00000 -0.00001 0.00000 -0.00001 1.91010 A11 1.93608 0.00000 -0.00001 0.00000 -0.00001 1.93608 A12 1.91008 0.00000 0.00001 0.00000 0.00001 1.91009 A13 1.93605 0.00000 0.00001 0.00000 0.00001 1.93606 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00002 0.00000 -0.00004 0.00000 -0.00004 -0.00002 D2 -1.90273 0.00000 -0.00003 0.00000 -0.00003 -1.90276 D3 1.93172 0.00000 -0.00005 0.00000 -0.00005 1.93167 D4 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00002 D5 -1.90275 0.00000 0.00003 0.00000 0.00003 -1.90271 D6 1.93164 0.00000 0.00005 0.00000 0.00005 1.93169 D7 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00002 D8 1.90270 0.00000 0.00005 0.00000 0.00005 1.90275 D9 -1.93169 0.00000 0.00003 0.00000 0.00003 -1.93166 D10 0.00002 0.00000 -0.00004 0.00000 -0.00004 -0.00002 D11 1.90278 0.00000 -0.00005 0.00000 -0.00005 1.90273 D12 -1.93167 0.00000 -0.00004 0.00000 -0.00003 -1.93171 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.064176D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619423 1.916490 -0.000128 2 17 0 -0.296399 -0.406167 0.000151 3 17 0 -3.427039 -1.214494 -1.917008 4 17 0 0.511254 2.724843 1.916970 5 35 0 0.588524 2.801650 -2.068083 6 35 0 -3.504374 -1.291366 2.068042 7 13 0 -0.200156 2.013070 -0.017140 8 13 0 -2.715661 -0.502753 0.017125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758953 3.758962 0.000000 4 Cl 3.758968 3.758952 6.762241 0.000000 5 Br 3.918019 3.918005 5.681283 3.986542 0.000000 6 Br 3.918010 3.918017 3.986542 5.681375 7.114219 7 Al 2.421254 2.421213 4.943627 2.180253 2.334575 8 Al 2.421217 2.421249 2.180253 4.943659 5.117109 6 7 8 6 Br 0.000000 7 Al 5.117142 0.000000 8 Al 2.334575 3.557852 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000012 0.000016 1.642499 2 17 0 -0.000005 0.000031 -1.642493 3 17 0 1.884722 -2.807076 -0.000009 4 17 0 -1.884779 2.807082 0.000008 5 35 0 -3.451947 -0.858501 0.000002 6 35 0 3.451974 0.858471 -0.000003 7 13 0 -1.660433 0.638402 -0.000016 8 13 0 1.660426 -0.638391 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762259 0.2047965 0.1703099 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 139.8245591060 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: "H:\Mini Project\Isomer 3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740312 A.U. after 4 cycles NFock= 4 Conv=0.70D-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 17 0.000001210 0.000000711 -0.000000081 2 17 -0.000000614 -0.000001247 -0.000000081 3 17 0.000000452 0.000000445 -0.000000841 4 17 -0.000000446 -0.000000459 0.000000872 5 35 0.000000511 0.000000485 0.000000911 6 35 -0.000000486 -0.000000477 -0.000000913 7 13 -0.000001136 0.000001230 0.000000742 8 13 0.000000509 -0.000000688 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001247 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001214 RMS 0.000000330 Search for a local minimum. Step number 25 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.53D-10 DEPred=-1.06D-08 R= 2.37D-02 Trust test= 2.37D-02 RLast= 1.72D-04 DXMaxT set to 7.14D-01 ITU= -1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00887 0.02958 0.04973 0.07509 0.11677 Eigenvalues --- 0.12246 0.14279 0.16604 0.17384 0.17426 Eigenvalues --- 0.17461 0.20531 0.20776 0.30455 0.39804 Eigenvalues --- 0.87138 2.60064 2.61184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.53906 -1.54558 4.42391 -3.20135 -0.21604 Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57551 0.00000 -0.00001 0.00000 -0.00001 4.57550 R2 4.57544 0.00000 0.00002 0.00000 0.00002 4.57546 R3 4.57543 0.00000 0.00001 0.00000 0.00001 4.57544 R4 4.57550 0.00000 -0.00002 0.00000 -0.00002 4.57547 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A2 1.65051 0.00000 0.00000 0.00000 0.00000 1.65051 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91009 0.00000 0.00000 0.00000 0.00001 1.91009 A5 1.93606 0.00000 0.00000 0.00000 0.00000 1.93606 A6 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A7 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A11 1.93608 0.00000 0.00000 0.00000 0.00000 1.93607 A12 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A13 1.93606 0.00000 0.00000 0.00000 0.00000 1.93607 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D2 -1.90276 0.00000 -0.00001 0.00000 -0.00001 -1.90277 D3 1.93167 0.00000 -0.00002 0.00000 -0.00002 1.93165 D4 0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 D5 -1.90271 0.00000 0.00001 0.00000 0.00001 -1.90270 D6 1.93169 0.00000 0.00002 0.00000 0.00002 1.93171 D7 0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 D8 1.90275 0.00000 0.00002 0.00000 0.00002 1.90277 D9 -1.93166 0.00000 0.00002 0.00000 0.00001 -1.93164 D10 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D11 1.90273 0.00000 -0.00002 0.00000 -0.00002 1.90271 D12 -1.93171 0.00000 -0.00001 0.00000 -0.00001 -1.93172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.529711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619423 1.916495 -0.000107 2 17 0 -0.296404 -0.406168 0.000172 3 17 0 -3.427023 -1.214477 -1.917019 4 17 0 0.511273 2.724859 1.916959 5 35 0 0.588508 2.801630 -2.068095 6 35 0 -3.504392 -1.291383 2.068030 7 13 0 -0.200161 2.013077 -0.017137 8 13 0 -2.715655 -0.502759 0.017127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758957 3.758956 0.000000 4 Cl 3.758969 3.758955 6.762243 0.000000 5 Br 3.918017 3.918006 5.681235 3.986542 0.000000 6 Br 3.918015 3.918013 3.986542 5.681425 7.114220 7 Al 2.421249 2.421220 4.943612 2.180253 2.334575 8 Al 2.421229 2.421237 2.180253 4.943678 5.117092 6 7 8 6 Br 0.000000 7 Al 5.117160 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000011 0.000043 1.642503 2 17 0 0.000003 0.000052 -1.642490 3 17 0 1.884693 -2.807073 -0.000006 4 17 0 -1.884811 2.807086 0.000003 5 35 0 -3.451932 -0.858518 -0.000001 6 35 0 3.451989 0.858456 -0.000003 7 13 0 -1.660438 0.638409 -0.000009 8 13 0 1.660423 -0.638385 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762258 0.2047964 0.1703098 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 139.8245423984 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: "H:\Mini Project\Isomer 3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740313 A.U. after 4 cycles NFock= 4 Conv=0.29D-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 17 0.000001164 -0.000000067 -0.000000135 2 17 0.000000195 -0.000000988 -0.000000152 3 17 0.000000435 0.000000422 -0.000000878 4 17 -0.000000444 -0.000000450 0.000000945 5 35 0.000000504 0.000000483 0.000000967 6 35 -0.000000460 -0.000000453 -0.000000951 7 13 -0.000001156 0.000000958 0.000000661 8 13 -0.000000238 0.000000095 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001164 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001100 RMS 0.000000263 Search for a local minimum. Step number 26 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.84D-11 DEPred=-2.53D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 6.98D-05 DXMaxT set to 7.14D-01 ITU= 0 -1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00926 0.02961 0.04795 0.07528 0.11598 Eigenvalues --- 0.12208 0.14265 0.16498 0.17383 0.17424 Eigenvalues --- 0.17461 0.20520 0.20774 0.30452 0.37644 Eigenvalues --- 0.87134 2.59957 2.60892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21203 -0.23481 -0.03544 -1.21396 1.27218 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57550 0.00000 0.00000 0.00000 0.00000 4.57550 R2 4.57546 0.00000 0.00000 0.00000 0.00000 4.57546 R3 4.57544 0.00000 0.00000 0.00000 0.00000 4.57544 R4 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A2 1.65051 0.00000 0.00000 0.00000 0.00000 1.65051 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 1.93606 0.00000 0.00000 0.00000 0.00000 1.93606 A6 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A7 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91010 0.00000 0.00000 0.00000 0.00000 1.91009 A11 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A12 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A13 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 -1.90277 0.00000 0.00000 0.00000 0.00000 -1.90277 D3 1.93165 0.00000 0.00000 0.00000 0.00000 1.93165 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D5 -1.90270 0.00000 0.00000 0.00000 0.00000 -1.90270 D6 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 D9 -1.93164 0.00000 0.00000 0.00000 0.00000 -1.93164 D10 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D11 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 D12 -1.93172 0.00000 0.00000 0.00000 0.00000 -1.93172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-8.734385D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4212 -DE/DX = 0.0 ! ! R2 R(1,8) 2.4212 -DE/DX = 0.0 ! ! R3 R(2,7) 2.4212 -DE/DX = 0.0 ! ! R4 R(2,8) 2.4212 -DE/DX = 0.0 ! ! R5 R(3,8) 2.1803 -DE/DX = 0.0 ! ! R6 R(4,7) 2.1803 -DE/DX = 0.0 ! ! R7 R(5,7) 2.3346 -DE/DX = 0.0 ! ! R8 R(6,8) 2.3346 -DE/DX = 0.0 ! ! A1 A(7,1,8) 94.5667 -DE/DX = 0.0 ! ! A2 A(7,2,8) 94.5672 -DE/DX = 0.0 ! ! A3 A(1,7,2) 85.433 -DE/DX = 0.0 ! ! A4 A(1,7,4) 109.4402 -DE/DX = 0.0 ! ! A5 A(1,7,5) 110.9281 -DE/DX = 0.0 ! ! A6 A(2,7,4) 109.4406 -DE/DX = 0.0 ! ! A7 A(2,7,5) 110.9286 -DE/DX = 0.0 ! ! A8 A(4,7,5) 123.9744 -DE/DX = 0.0 ! ! A9 A(1,8,2) 85.4331 -DE/DX = 0.0 ! ! A10 A(1,8,3) 109.4404 -DE/DX = 0.0 ! ! A11 A(1,8,6) 110.9288 -DE/DX = 0.0 ! ! A12 A(2,8,3) 109.4401 -DE/DX = 0.0 ! ! A13 A(2,8,6) 110.9284 -DE/DX = 0.0 ! ! A14 A(3,8,6) 123.9744 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) -0.0018 -DE/DX = 0.0 ! ! D2 D(8,1,7,4) -109.0209 -DE/DX = 0.0 ! ! D3 D(8,1,7,5) 110.6756 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 0.0018 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) -109.0167 -DE/DX = 0.0 ! ! D6 D(7,1,8,6) 110.679 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) 0.0018 -DE/DX = 0.0 ! ! D8 D(8,2,7,4) 109.0205 -DE/DX = 0.0 ! ! D9 D(8,2,7,5) -110.675 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) -0.0018 -DE/DX = 0.0 ! ! D11 D(7,2,8,3) 109.0171 -DE/DX = 0.0 ! ! D12 D(7,2,8,6) -110.6793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619423 1.916495 -0.000107 2 17 0 -0.296404 -0.406168 0.000172 3 17 0 -3.427023 -1.214477 -1.917019 4 17 0 0.511273 2.724859 1.916959 5 35 0 0.588508 2.801630 -2.068095 6 35 0 -3.504392 -1.291383 2.068030 7 13 0 -0.200161 2.013077 -0.017137 8 13 0 -2.715655 -0.502759 0.017127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758957 3.758956 0.000000 4 Cl 3.758969 3.758955 6.762243 0.000000 5 Br 3.918017 3.918006 5.681235 3.986542 0.000000 6 Br 3.918015 3.918013 3.986542 5.681425 7.114220 7 Al 2.421249 2.421220 4.943612 2.180253 2.334575 8 Al 2.421229 2.421237 2.180253 4.943678 5.117092 6 7 8 6 Br 0.000000 7 Al 5.117160 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000011 0.000043 1.642503 2 17 0 0.000003 0.000052 -1.642490 3 17 0 1.884693 -2.807073 -0.000006 4 17 0 -1.884811 2.807086 0.000003 5 35 0 -3.451932 -0.858518 -0.000001 6 35 0 3.451989 0.858456 -0.000003 7 13 0 -1.660438 0.638409 -0.000009 8 13 0 1.660423 -0.638385 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762258 0.2047964 0.1703098 ********************************************************************** 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 -- -0.90655 -0.88168 -0.84362 -0.84186 -0.79851 Alpha occ. eigenvalues -- -0.79769 -0.52158 -0.49903 -0.46332 -0.43728 Alpha occ. eigenvalues -- -0.43465 -0.41837 -0.40350 -0.40312 -0.39932 Alpha occ. eigenvalues -- -0.38304 -0.36380 -0.35872 -0.35695 -0.35655 Alpha occ. eigenvalues -- -0.33766 -0.33436 -0.33430 -0.33308 Alpha virt. eigenvalues -- -0.12031 -0.09738 -0.06992 -0.01251 -0.01246 Alpha virt. eigenvalues -- -0.00660 0.01575 0.02841 0.13912 0.14944 Alpha virt. eigenvalues -- 0.16285 0.16762 0.18298 0.19930 0.48883 Alpha virt. eigenvalues -- 0.49012 0.49212 0.50389 0.53287 0.53411 Alpha virt. eigenvalues -- 0.60931 0.63976 0.68191 0.68585 0.70822 Alpha virt. eigenvalues -- 0.71326 0.73471 0.73756 0.75146 0.76618 Alpha virt. eigenvalues -- 0.80011 0.80111 3.53353 6.21045 6.74737 Alpha virt. eigenvalues -- 7.10209 7.99287 10.03883 18.74795 18.96111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.206299 -0.043790 -0.013096 -0.013095 -0.014985 -0.014985 2 Cl -0.043790 7.206301 -0.013096 -0.013096 -0.014986 -0.014985 3 Cl -0.013096 -0.013096 7.041852 0.000000 0.000005 -0.013944 4 Cl -0.013095 -0.013096 0.000000 7.041850 -0.013944 0.000005 5 Br -0.014985 -0.014986 0.000005 -0.013944 6.933032 -0.000001 6 Br -0.014985 -0.014985 -0.013944 0.000005 -0.000001 6.933031 7 Al 0.121563 0.121566 -0.002929 0.314909 0.351633 -0.003559 8 Al 0.121567 0.121563 0.314907 -0.002929 -0.003559 0.351634 7 8 1 Cl 0.121563 0.121567 2 Cl 0.121566 0.121563 3 Cl -0.002929 0.314907 4 Cl 0.314909 -0.002929 5 Br 0.351633 -0.003559 6 Br -0.003559 0.351634 7 Al 1.264472 -0.068026 8 Al -0.068026 1.264472 Mulliken charges: 1 1 Cl -0.349477 2 Cl -0.349476 3 Cl -0.313700 4 Cl -0.313699 5 Br -0.237196 6 Br -0.237196 7 Al 0.900372 8 Al 0.900372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.349477 2 Cl -0.349476 3 Cl -0.313700 4 Cl -0.313699 5 Br -0.237196 6 Br -0.237196 7 Al 0.900372 8 Al 0.900372 Electronic spatial extent (au): = 1655.3744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.6053 YY= -117.7854 ZZ= -104.9376 XY= 1.7252 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1626 YY= -6.3426 ZZ= 6.5052 XY= 1.7252 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0021 ZZZ= -0.0003 XYY= 0.0016 XXY= -0.0015 XXZ= 0.0000 XZZ= 0.0005 YZZ= -0.0009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3385.1621 YYYY= -1602.2319 ZZZZ= -554.6503 XXXY= 190.4474 XXXZ= 0.0002 YYYX= 271.5675 YYYZ= -0.0002 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -838.9448 XXZZ= -617.2204 YYZZ= -336.9833 XXYZ= -0.0005 YYXZ= 0.0001 ZZXY= 51.4054 N-N= 1.398245423984D+02 E-N=-4.584032757058D+02 KE= 3.285490302632D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|KWL11|05- Mar-2014|0||# opt=vtight, b3lyp/lanl2dz geom=connectivity int=ultrafin e||Isomer 3 optimisation||0,1|Cl,-2.6194225452,1.9164951301,-0.0001066 804|Cl,-0.2964044894,-0.4061680672,0.0001718907|Cl,-3.4270225522,-1.21 44774698,-1.9170186625|Cl,0.5112734204,2.724858543,1.9169594448|Br,0.5 885082538,2.8016303826,-2.0680947451|Br,-3.5043916944,-1.2913833507,2. 068030334|Al,-0.2001605652,2.0130768585,-0.0171371652|Al,-2.7156546678 ,-0.5027594465,0.0171265737||Version=EM64W-G09RevD.01|State=1-A|HF=-90 .472874|RMSD=2.852e-009|RMSF=6.631e-007|Dipole=0.0000085,-0.0000133,0. 0000183|Quadrupole=1.6090061,1.6074314,-3.2164375,-3.2282294,-1.772218 6,-1.7734442|PG=C01 [X(Al2Br2Cl4)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 16:43:28 2014.