Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4976. 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\kl Isomer 2 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 2 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.52463 2.14974 -0.00027 Cl 1.01866 0.60656 0. Al 1.0186 2.14975 0. Al -0.52459 0.60656 0. Br -1.49925 -0.36875 1.95216 Br 1.99341 3.12543 1.95189 Cl 1.93259 3.06339 -1.82961 Cl -1.43874 -0.30783 -1.82916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(2,3) 1.5432 estimate D2E/DX2 ! ! R4 R(2,4) 1.5432 estimate D2E/DX2 ! ! R5 R(3,6) 2.39 estimate D2E/DX2 ! ! R6 R(3,7) 2.24 estimate D2E/DX2 ! ! R7 R(4,5) 2.39 estimate D2E/DX2 ! ! R8 R(4,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A3 A(1,3,2) 90.0022 estimate D2E/DX2 ! ! A4 A(1,3,6) 114.0802 estimate D2E/DX2 ! ! A5 A(1,3,7) 114.0724 estimate D2E/DX2 ! ! A6 A(2,3,6) 114.093 estimate D2E/DX2 ! ! A7 A(2,3,7) 114.0706 estimate D2E/DX2 ! ! A8 A(6,3,7) 109.5196 estimate D2E/DX2 ! ! A9 A(1,4,2) 90.0016 estimate D2E/DX2 ! ! A10 A(1,4,5) 114.0925 estimate D2E/DX2 ! ! A11 A(1,4,8) 114.0826 estimate D2E/DX2 ! ! A12 A(2,4,5) 114.0671 estimate D2E/DX2 ! ! A13 A(2,4,8) 114.0856 estimate D2E/DX2 ! ! A14 A(5,4,8) 109.5109 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.01 estimate D2E/DX2 ! ! D2 D(4,1,3,6) -116.5508 estimate D2E/DX2 ! ! D3 D(4,1,3,7) 116.544 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.01 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 116.5243 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -116.5628 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.01 estimate D2E/DX2 ! ! D8 D(4,2,3,6) 116.5393 estimate D2E/DX2 ! ! D9 D(4,2,3,7) -116.5456 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.01 estimate D2E/DX2 ! ! D11 D(3,2,4,5) -116.547 estimate D2E/DX2 ! ! D12 D(3,2,4,8) 116.5601 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 -0.524633 2.149744 -0.000270 2 17 0 1.018657 0.606557 0.000000 3 13 0 1.018596 2.149747 0.000000 4 13 0 -0.524590 0.606557 0.000000 5 35 0 -1.499246 -0.368753 1.952156 6 35 0 1.993407 3.125431 1.951892 7 17 0 1.932589 3.063393 -1.829609 8 17 0 -1.438736 -0.307828 -1.829163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.182469 0.000000 3 Al 1.543229 1.543190 0.000000 4 Al 1.543187 1.543247 2.182397 0.000000 5 Br 3.332367 3.331964 4.061193 2.390000 0.000000 6 Br 3.332181 3.332379 2.390000 4.061394 4.940440 7 Cl 3.196744 3.196683 2.240000 3.926989 6.152956 8 Cl 3.196888 3.196985 3.927339 2.240000 3.782294 6 7 8 6 Br 0.000000 7 Cl 3.782499 0.000000 8 Cl 6.153312 4.767700 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 0.000108 0.454092 1.091267 2 17 0 -0.000138 0.453959 -1.091201 3 13 0 1.091179 0.453901 -0.000118 4 13 0 -1.091219 0.453879 0.000198 5 35 0 -2.470034 -1.498291 -0.000186 6 35 0 2.470407 -1.497977 0.000174 7 17 0 2.383496 2.283523 -0.000437 8 17 0 -2.384204 2.283029 0.000333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114861 0.3351117 0.2331078 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 169.6168125150 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= 529 LenP2D= 1143. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.43D-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) = -88.9992579583 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 3.4976 ********************************************************************** 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 -- -1.34232 -1.12140 -0.84248 -0.83416 -0.79390 Alpha occ. eigenvalues -- -0.79075 -0.73465 -0.69203 -0.67834 -0.66107 Alpha occ. eigenvalues -- -0.56836 -0.50571 -0.44083 -0.41576 -0.40153 Alpha occ. eigenvalues -- -0.37099 -0.35614 -0.35474 -0.34930 -0.34707 Alpha occ. eigenvalues -- -0.32558 -0.32493 -0.32347 -0.31905 Alpha virt. eigenvalues -- -0.05759 -0.00976 -0.00754 -0.00238 0.01867 Alpha virt. eigenvalues -- 0.04810 0.05340 0.09364 0.09424 0.13589 Alpha virt. eigenvalues -- 0.14429 0.16846 0.27874 0.29889 0.44759 Alpha virt. eigenvalues -- 0.48369 0.49709 0.51898 0.55573 0.55725 Alpha virt. eigenvalues -- 0.55797 0.58848 0.65088 0.67061 0.69726 Alpha virt. eigenvalues -- 0.72243 0.75634 0.77994 0.78473 0.78624 Alpha virt. eigenvalues -- 0.81391 0.86031 7.21581 7.57588 8.87681 Alpha virt. eigenvalues -- 9.26979 10.52358 13.58085 19.13134 19.43572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.666301 -0.662941 0.032580 0.032573 -0.052915 -0.052944 2 Cl -0.662941 7.666316 0.032575 0.032585 -0.052979 -0.052913 3 Al 0.032580 0.032575 2.927138 -1.180748 -0.051248 0.497139 4 Al 0.032573 0.032585 -1.180748 2.927091 0.497179 -0.051225 5 Br -0.052915 -0.052979 -0.051248 0.497179 6.888274 0.000043 6 Br -0.052944 -0.052913 0.497139 -0.051225 0.000043 6.888206 7 Cl -0.047766 -0.047777 0.449958 -0.044911 -0.000032 -0.023212 8 Cl -0.047746 -0.047731 -0.044889 0.449917 -0.023224 -0.000032 7 8 1 Cl -0.047766 -0.047746 2 Cl -0.047777 -0.047731 3 Al 0.449958 -0.044889 4 Al -0.044911 0.449917 5 Br -0.000032 -0.023224 6 Br -0.023212 -0.000032 7 Cl 6.978973 0.000080 8 Cl 0.000080 6.978908 Mulliken charges: 1 1 Cl 0.132859 2 Cl 0.132865 3 Al 0.337495 4 Al 0.337540 5 Br -0.205098 6 Br -0.205064 7 Cl -0.265313 8 Cl -0.265284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.132859 2 Cl 0.132865 3 Al 0.337495 4 Al 0.337540 5 Br -0.205098 6 Br -0.205064 7 Cl -0.265313 8 Cl -0.265284 Electronic spatial extent (au): = 1312.6290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.5295 Z= 0.0005 Tot= 0.5295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.2430 YY= -114.8709 ZZ= -98.2696 XY= -0.0026 XZ= 0.0011 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7818 YY= -2.4097 ZZ= 14.1915 XY= -0.0026 XZ= 0.0011 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0227 YYY= -111.0119 ZZZ= 0.0002 XYY= 0.0009 XXY= -47.3065 XXZ= 0.0006 XZZ= 0.0038 YZZ= -27.3245 YYZ= 0.0001 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2463.6008 YYYY= -1437.6209 ZZZZ= -299.1121 XXXY= 0.0012 XXXZ= 0.0469 YYYX= -0.0225 YYYZ= 0.0031 ZZZX= 0.0253 ZZZY= 0.0013 XXYY= -688.3477 XXZZ= -429.5520 YYZZ= -282.1752 XXYZ= 0.0037 YYXZ= 0.0253 ZZXY= 0.0006 N-N= 1.696168125150D+02 E-N=-5.140266934535D+02 KE= 3.563417571587D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1143. 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 -0.846338916 0.846409962 -0.003035310 2 17 0.846293645 -0.846406202 -0.002747608 3 13 0.773446152 0.773593420 -0.001107615 4 13 -0.773402858 -0.773611442 -0.001091564 5 35 0.001305383 0.001322387 -0.004689713 6 35 -0.001316109 -0.001325317 -0.004699226 7 17 -0.004302222 -0.004299551 0.008684223 8 17 0.004314924 0.004316743 0.008686812 ------------------------------------------------------------------- Cartesian Forces: Max 0.846409962 RMS 0.468103598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.807192253 RMS 0.277446045 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18385 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-7.39442183D-01 EMin= 8.88201642D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.04406090 RMS(Int)= 0.00058686 Iteration 2 RMS(Cart)= 0.00084205 RMS(Int)= 0.00002947 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91628 0.80708 0.00000 0.14608 0.14608 3.06236 R2 2.91620 0.80719 0.00000 0.14606 0.14606 3.06226 R3 2.91621 0.80719 0.00000 0.14607 0.14607 3.06227 R4 2.91631 0.80704 0.00000 0.14608 0.14608 3.06240 R5 4.51645 -0.00492 0.00000 -0.00385 -0.00385 4.51260 R6 4.23299 -0.01060 0.00000 -0.00755 -0.00755 4.22544 R7 4.51645 -0.00490 0.00000 -0.00384 -0.00384 4.51261 R8 4.23299 -0.01062 0.00000 -0.00756 -0.00756 4.22543 A1 1.57077 -0.04849 0.00000 -0.03207 -0.03207 1.53870 A2 1.57076 -0.04847 0.00000 -0.03207 -0.03207 1.53868 A3 1.57083 0.04847 0.00000 0.03207 0.03207 1.60291 A4 1.99107 -0.00950 0.00000 -0.00599 -0.00602 1.98505 A5 1.99094 -0.01215 0.00000 -0.00783 -0.00784 1.98310 A6 1.99130 -0.00951 0.00000 -0.00599 -0.00603 1.98527 A7 1.99091 -0.01215 0.00000 -0.00783 -0.00784 1.98306 A8 1.91148 -0.00002 0.00000 -0.00081 -0.00090 1.91058 A9 1.57082 0.04848 0.00000 0.03207 0.03207 1.60290 A10 1.99129 -0.00951 0.00000 -0.00599 -0.00603 1.98526 A11 1.99112 -0.01217 0.00000 -0.00784 -0.00786 1.98326 A12 1.99085 -0.00948 0.00000 -0.00597 -0.00601 1.98484 A13 1.99117 -0.01217 0.00000 -0.00784 -0.00785 1.98331 A14 1.91132 0.00000 0.00000 -0.00081 -0.00089 1.91043 D1 0.00017 0.00125 0.00000 0.00087 0.00088 0.00106 D2 -2.03420 -0.01022 0.00000 -0.00712 -0.00709 -2.04129 D3 2.03408 0.00916 0.00000 0.00639 0.00635 2.04043 D4 -0.00017 -0.00125 0.00000 -0.00087 -0.00088 -0.00106 D5 2.03373 0.01026 0.00000 0.00714 0.00712 2.04085 D6 -2.03440 -0.00915 0.00000 -0.00638 -0.00634 -2.04074 D7 -0.00017 -0.00125 0.00000 -0.00087 -0.00088 -0.00106 D8 2.03399 0.01024 0.00000 0.00713 0.00711 2.04110 D9 -2.03410 -0.00916 0.00000 -0.00639 -0.00635 -2.04045 D10 0.00017 0.00125 0.00000 0.00087 0.00088 0.00106 D11 -2.03413 -0.01022 0.00000 -0.00711 -0.00709 -2.04122 D12 2.03436 0.00915 0.00000 0.00638 0.00634 2.04070 Item Value Threshold Converged? Maximum Force 0.807192 0.000002 NO RMS Force 0.277446 0.000001 NO Maximum Displacement 0.097413 0.000006 NO RMS Displacement 0.043812 0.000004 NO Predicted change in Energy=-3.573175D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.576178 2.201271 -0.000652 2 17 0 1.070206 0.555023 -0.000368 3 13 0 1.044143 2.175298 0.000344 4 13 0 -0.550136 0.581000 0.000353 5 35 0 -1.525752 -0.395236 1.949080 6 35 0 2.019904 3.151915 1.948802 7 17 0 1.955997 3.086826 -1.826501 8 17 0 -1.462140 -0.331249 -1.826051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.328242 0.000000 3 Al 1.620530 1.620484 0.000000 4 Al 1.620480 1.620550 2.254664 0.000000 5 Br 3.383045 3.382652 4.124267 2.387970 0.000000 6 Br 3.382859 3.383051 2.387965 4.124459 5.015373 7 Cl 3.244972 3.244906 2.236006 3.987137 6.205026 8 Cl 3.245099 3.245208 3.987474 2.236001 3.776209 6 7 8 6 Br 0.000000 7 Cl 3.776404 0.000000 8 Cl 6.205367 4.833932 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 0.000107 0.453775 1.164149 2 17 0 -0.000129 0.453638 -1.164093 3 13 0 1.127315 0.452853 -0.000118 4 13 0 -1.127349 0.452843 0.000191 5 35 0 -2.507516 -1.495885 -0.000174 6 35 0 2.507856 -1.495604 0.000168 7 17 0 2.416640 2.279698 -0.000417 8 17 0 -2.417292 2.279246 0.000317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6048366 0.3230353 0.2286290 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 166.1356971747 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= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.97D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 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) = -89.4123175827 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 3.5467 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. 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 -0.622238798 0.622293909 -0.002919249 2 17 0.622200145 -0.622289195 -0.002711939 3 13 0.582547176 0.582678423 -0.000518551 4 13 -0.582510324 -0.582695757 -0.000496690 5 35 0.001933253 0.001948562 -0.004487378 6 35 -0.001942154 -0.001950527 -0.004494855 7 17 -0.004527319 -0.004524951 0.007814100 8 17 0.004538020 0.004539535 0.007814562 ------------------------------------------------------------------- Cartesian Forces: Max 0.622293909 RMS 0.348018906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.599544538 RMS 0.205745085 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= -4.13D-01 DEPred=-3.57D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0183D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05873956 RMS(Int)= 0.03115821 Iteration 2 RMS(Cart)= 0.02946250 RMS(Int)= 0.00018071 Iteration 3 RMS(Cart)= 0.00006346 RMS(Int)= 0.00017624 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06236 0.59945 0.29215 0.00000 0.29215 3.35451 R2 3.06226 0.59954 0.29213 0.00000 0.29213 3.35439 R3 3.06227 0.59954 0.29213 0.00000 0.29213 3.35440 R4 3.06240 0.59942 0.29216 0.00000 0.29216 3.35456 R5 4.51260 -0.00526 -0.00769 0.00000 -0.00769 4.50491 R6 4.22544 -0.01008 -0.01509 0.00000 -0.01509 4.21035 R7 4.51261 -0.00525 -0.00767 0.00000 -0.00767 4.50494 R8 4.22543 -0.01009 -0.01511 0.00000 -0.01511 4.21032 A1 1.53870 -0.01748 -0.06415 0.00000 -0.06415 1.47455 A2 1.53868 -0.01747 -0.06415 0.00000 -0.06415 1.47453 A3 1.60291 0.01747 0.06415 0.00000 0.06415 1.66705 A4 1.98505 -0.00306 -0.01204 0.00000 -0.01226 1.97280 A5 1.98310 -0.00534 -0.01569 0.00000 -0.01577 1.96732 A6 1.98527 -0.00307 -0.01206 0.00000 -0.01227 1.97300 A7 1.98306 -0.00534 -0.01569 0.00000 -0.01577 1.96729 A8 1.91058 0.00079 -0.00180 0.00000 -0.00230 1.90827 A9 1.60290 0.01748 0.06415 0.00000 0.06414 1.66704 A10 1.98526 -0.00308 -0.01206 0.00000 -0.01227 1.97299 A11 1.98326 -0.00535 -0.01571 0.00000 -0.01580 1.96746 A12 1.98484 -0.00305 -0.01202 0.00000 -0.01223 1.97260 A13 1.98331 -0.00535 -0.01571 0.00000 -0.01579 1.96752 A14 1.91043 0.00080 -0.00178 0.00000 -0.00229 1.90814 D1 0.00106 0.00106 0.00177 0.00000 0.00186 0.00292 D2 -2.04129 -0.00360 -0.01419 0.00000 -0.01405 -2.05534 D3 2.04043 0.00255 0.01270 0.00000 0.01247 2.05290 D4 -0.00106 -0.00106 -0.00177 0.00000 -0.00186 -0.00292 D5 2.04085 0.00363 0.01424 0.00000 0.01410 2.05495 D6 -2.04074 -0.00254 -0.01268 0.00000 -0.01245 -2.05319 D7 -0.00106 -0.00106 -0.00177 0.00000 -0.00186 -0.00292 D8 2.04110 0.00361 0.01422 0.00000 0.01407 2.05518 D9 -2.04045 -0.00255 -0.01270 0.00000 -0.01246 -2.05292 D10 0.00106 0.00106 0.00177 0.00000 0.00186 0.00292 D11 -2.04122 -0.00360 -0.01418 0.00000 -0.01404 -2.05526 D12 2.04070 0.00254 0.01268 0.00000 0.01245 2.05315 Item Value Threshold Converged? Maximum Force 0.599545 0.000002 NO RMS Force 0.205745 0.000001 NO Maximum Displacement 0.200477 0.000006 NO RMS Displacement 0.086208 0.000004 NO Predicted change in Energy=-4.541761D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.682258 2.307312 -0.001648 2 17 0 1.176293 0.448968 -0.001337 3 13 0 1.090818 2.221981 0.001073 4 13 0 -0.596809 0.534304 0.001099 5 35 0 -1.574612 -0.444049 1.942686 6 35 0 2.068745 3.200729 1.942378 7 17 0 1.998790 3.129667 -1.819850 8 17 0 -1.504924 -0.374063 -1.819393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.628242 0.000000 3 Al 1.775131 1.775073 0.000000 4 Al 1.775067 1.775156 2.386700 0.000000 5 Br 3.485213 3.484851 4.240529 2.383911 0.000000 6 Br 3.485033 3.485210 2.383895 4.240703 5.153490 7 Cl 3.342177 3.342100 2.228019 4.097425 6.300581 8 Cl 3.342266 3.342399 4.097733 2.228003 3.763375 6 7 8 6 Br 0.000000 7 Cl 3.763549 0.000000 8 Cl 6.300887 4.955011 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 0.000099 0.453319 1.314139 2 17 0 -0.000110 0.453174 -1.314103 3 13 0 1.193338 0.450661 -0.000115 4 13 0 -1.193362 0.450673 0.000173 5 35 0 -2.576604 -1.490891 -0.000150 6 35 0 2.576886 -1.490665 0.000156 7 17 0 2.477230 2.271564 -0.000376 8 17 0 -2.477780 2.271186 0.000284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5900407 0.3017406 0.2207048 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 159.9346821463 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= 529 LenP2D= 1140. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 4.42D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000008 Ang= 0.00 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) = -89.9383809847 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 3.6225 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1140. 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 -0.329724553 0.329758814 -0.002410021 2 17 0.329696340 -0.329753548 -0.002305005 3 13 0.335676601 0.335773577 0.000339454 4 13 -0.335649907 -0.335788436 0.000365841 5 35 0.003024519 0.003036744 -0.003619667 6 35 -0.003030082 -0.003036810 -0.003623370 7 17 -0.004830164 -0.004828419 0.005628112 8 17 0.004837245 0.004838077 0.005624656 ------------------------------------------------------------------- Cartesian Forces: Max 0.335788436 RMS 0.192133285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328501541 RMS 0.112970964 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 1.68168. Iteration 1 RMS(Cart)= 0.06575282 RMS(Int)= 0.09862606 Iteration 2 RMS(Cart)= 0.06355779 RMS(Int)= 0.02999565 Iteration 3 RMS(Cart)= 0.02832080 RMS(Int)= 0.00052743 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00052742 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35451 0.32843 0.49131 0.00000 0.49131 3.84582 R2 3.35439 0.32850 0.49126 0.00000 0.49126 3.84565 R3 3.35440 0.32850 0.49127 0.00000 0.49127 3.84567 R4 3.35456 0.32841 0.49133 0.00000 0.49132 3.84588 R5 4.50491 -0.00544 -0.01293 0.00000 -0.01293 4.49197 R6 4.21035 -0.00854 -0.02538 0.00000 -0.02538 4.18496 R7 4.50494 -0.00543 -0.01290 0.00000 -0.01290 4.49204 R8 4.21032 -0.00854 -0.02542 0.00000 -0.02542 4.18490 A1 1.47455 0.02112 -0.10788 0.00000 -0.10784 1.36671 A2 1.47453 0.02113 -0.10788 0.00000 -0.10784 1.36669 A3 1.66705 -0.02113 0.10787 0.00000 0.10783 1.77488 A4 1.97280 0.00480 -0.02061 0.00000 -0.02130 1.95150 A5 1.96732 0.00305 -0.02653 0.00000 -0.02678 1.94054 A6 1.97300 0.00478 -0.02064 0.00000 -0.02133 1.95167 A7 1.96729 0.00305 -0.02652 0.00000 -0.02678 1.94052 A8 1.90827 0.00332 -0.00387 0.00000 -0.00537 1.90290 A9 1.66704 -0.02112 0.10787 0.00000 0.10783 1.77487 A10 1.97299 0.00477 -0.02064 0.00000 -0.02133 1.95166 A11 1.96746 0.00304 -0.02657 0.00000 -0.02682 1.94064 A12 1.97260 0.00480 -0.02057 0.00000 -0.02126 1.95135 A13 1.96752 0.00304 -0.02656 0.00000 -0.02681 1.94071 A14 1.90814 0.00333 -0.00385 0.00000 -0.00535 1.90280 D1 0.00292 0.00074 0.00313 0.00000 0.00340 0.00631 D2 -2.05534 0.00494 -0.02362 0.00000 -0.02321 -2.07854 D3 2.05290 -0.00584 0.02097 0.00000 0.02029 2.07318 D4 -0.00292 -0.00074 -0.00313 0.00000 -0.00340 -0.00631 D5 2.05495 -0.00493 0.02370 0.00000 0.02329 2.07823 D6 -2.05319 0.00585 -0.02093 0.00000 -0.02025 -2.07344 D7 -0.00292 -0.00074 -0.00313 0.00000 -0.00340 -0.00631 D8 2.05518 -0.00494 0.02367 0.00000 0.02325 2.07843 D9 -2.05292 0.00584 -0.02096 0.00000 -0.02028 -2.07320 D10 0.00292 0.00074 0.00313 0.00000 0.00340 0.00631 D11 -2.05526 0.00494 -0.02361 0.00000 -0.02320 -2.07846 D12 2.05315 -0.00585 0.02093 0.00000 0.02025 2.07340 Item Value Threshold Converged? Maximum Force 0.328502 0.000002 NO RMS Force 0.112971 0.000001 NO Maximum Displacement 0.352845 0.000006 NO RMS Displacement 0.141268 0.000004 NO Predicted change in Energy=-1.707668D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.868963 2.493943 -0.004014 2 17 0 1.363011 0.262313 -0.003658 3 13 0 1.155572 2.286746 0.002428 4 13 0 -0.661559 0.469517 0.002484 5 35 0 -1.643823 -0.513176 1.931215 6 35 0 2.137922 3.269858 1.930859 7 17 0 2.058169 3.189120 -1.807388 8 17 0 -1.564285 -0.433471 -1.806919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.156245 0.000000 3 Al 2.035120 2.035043 0.000000 4 Al 2.035033 2.035154 2.569881 0.000000 5 Br 3.659000 3.658711 4.404134 2.377085 0.000000 6 Br 3.658843 3.658986 2.377050 4.404274 5.349107 7 Cl 3.507640 3.507547 2.214587 4.250741 6.433420 8 Cl 3.507662 3.507838 4.250993 2.214552 3.739830 6 7 8 6 Br 0.000000 7 Cl 3.739970 0.000000 8 Cl 6.433659 5.123020 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 0.453077 1.578124 2 17 0 -0.000070 0.452922 -1.578120 3 13 0 1.284934 0.446687 -0.000107 4 13 0 -1.284947 0.446728 0.000140 5 35 0 -2.674454 -1.481951 -0.000113 6 35 0 2.674652 -1.481797 0.000138 7 17 0 2.561309 2.256455 -0.000308 8 17 0 -2.561712 2.256179 0.000228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5610477 0.2730004 0.2102571 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 151.3240417932 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= 529 LenP2D= 1132. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 7.36D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 0.000010 Ang= 0.00 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) = -90.3195786097 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 3.7017 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1132. 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 -0.097917826 0.097934157 -0.001393843 2 17 0.097901703 -0.097929842 -0.001365961 3 13 0.137057357 0.137106669 0.001457019 4 13 -0.137042290 -0.137116082 0.001484518 5 35 0.004449194 0.004457181 -0.001581633 6 35 -0.004450207 -0.004454555 -0.001579834 7 17 -0.005030802 -0.005030075 0.001494359 8 17 0.005032872 0.005032546 0.001485376 ------------------------------------------------------------------- Cartesian Forces: Max 0.137116082 RMS 0.068834497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110682572 RMS 0.041324206 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 0.99992. Iteration 1 RMS(Cart)= 0.07088312 RMS(Int)= 0.09867621 Iteration 2 RMS(Cart)= 0.06147812 RMS(Int)= 0.03005162 Iteration 3 RMS(Cart)= 0.02753962 RMS(Int)= 0.00065978 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00065977 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84582 0.11065 0.49127 0.00000 0.49127 4.33709 R2 3.84565 0.11068 0.49123 0.00000 0.49122 4.33688 R3 3.84567 0.11068 0.49123 0.00000 0.49123 4.33691 R4 3.84588 0.11064 0.49129 0.00000 0.49129 4.33717 R5 4.49197 -0.00496 -0.01293 0.00000 -0.01293 4.47904 R6 4.18496 -0.00532 -0.02538 0.00000 -0.02538 4.15958 R7 4.49204 -0.00496 -0.01290 0.00000 -0.01290 4.47914 R8 4.18490 -0.00532 -0.02542 0.00000 -0.02542 4.15948 A1 1.36671 0.04275 -0.10783 0.00000 -0.10774 1.25897 A2 1.36669 0.04275 -0.10784 0.00000 -0.10774 1.25895 A3 1.77488 -0.04275 0.10782 0.00000 0.10771 1.88259 A4 1.95150 0.00859 -0.02129 0.00000 -0.02221 1.92929 A5 1.94054 0.00738 -0.02678 0.00000 -0.02710 1.91344 A6 1.95167 0.00858 -0.02133 0.00000 -0.02224 1.92942 A7 1.94052 0.00739 -0.02677 0.00000 -0.02709 1.91342 A8 1.90290 0.00853 -0.00537 0.00000 -0.00721 1.89569 A9 1.77487 -0.04275 0.10782 0.00000 0.10771 1.88258 A10 1.95166 0.00857 -0.02133 0.00000 -0.02225 1.92941 A11 1.94064 0.00739 -0.02682 0.00000 -0.02713 1.91351 A12 1.95135 0.00859 -0.02125 0.00000 -0.02217 1.92918 A13 1.94071 0.00738 -0.02681 0.00000 -0.02712 1.91358 A14 1.90280 0.00854 -0.00535 0.00000 -0.00719 1.89561 D1 0.00631 0.00034 0.00340 0.00000 0.00373 0.01005 D2 -2.07854 0.01095 -0.02321 0.00000 -0.02271 -2.10126 D3 2.07318 -0.01143 0.02029 0.00000 0.01945 2.09264 D4 -0.00631 -0.00034 -0.00339 0.00000 -0.00373 -0.01005 D5 2.07823 -0.01094 0.02329 0.00000 0.02278 2.10102 D6 -2.07344 0.01144 -0.02025 0.00000 -0.01942 -2.09286 D7 -0.00631 -0.00034 -0.00339 0.00000 -0.00373 -0.01005 D8 2.07843 -0.01095 0.02325 0.00000 0.02275 2.10118 D9 -2.07320 0.01143 -0.02028 0.00000 -0.01945 -2.09265 D10 0.00631 0.00034 0.00339 0.00000 0.00373 0.01005 D11 -2.07846 0.01095 -0.02320 0.00000 -0.02271 -2.10116 D12 2.07340 -0.01144 0.02025 0.00000 0.01942 2.09281 Item Value Threshold Converged? Maximum Force 0.110683 0.000002 NO RMS Force 0.041324 0.000001 NO Maximum Displacement 0.370236 0.000006 NO RMS Displacement 0.137950 0.000004 NO Predicted change in Energy=-2.378969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.064871 2.689767 -0.007180 2 17 0 1.558931 0.066465 -0.006781 3 13 0 1.202381 2.333565 0.003948 4 13 0 -0.708364 0.422676 0.004034 5 35 0 -1.696049 -0.565313 1.918840 6 35 0 2.190110 3.321995 1.918439 7 17 0 2.100984 3.232000 -1.793387 8 17 0 -1.607078 -0.476306 -1.792907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.710263 0.000000 3 Al 2.295090 2.294992 0.000000 4 Al 2.294978 2.295132 2.702303 0.000000 5 Br 3.834512 3.834326 4.524511 2.370259 0.000000 6 Br 3.834400 3.834493 2.370206 4.524615 5.496671 7 Cl 3.675213 3.675105 2.201156 4.360671 6.528221 8 Cl 3.675164 3.675385 4.360863 2.201103 3.713880 6 7 8 6 Br 0.000000 7 Cl 3.713986 0.000000 8 Cl 6.528385 5.244164 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 0.000037 0.453428 1.855118 2 17 0 -0.000019 0.453268 -1.855145 3 13 0 1.351149 0.442344 -0.000094 4 13 0 -1.351154 0.442407 0.000102 5 35 0 -2.748273 -1.472321 -0.000081 6 35 0 2.748398 -1.472224 0.000125 7 17 0 2.621946 2.239609 -0.000238 8 17 0 -2.622219 2.239419 0.000168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5278880 0.2511517 0.2031084 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 144.4417712619 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1125. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 9.96D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000008 Ang= 0.00 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) = -90.4167117549 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 3.7434 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1125. 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 -0.007490612 0.007499676 -0.000545061 2 17 0.007482073 -0.007497086 -0.000544824 3 13 0.059413693 0.059432751 0.002474590 4 13 -0.059405786 -0.059436675 0.002503363 5 35 0.005465884 0.005470559 0.000469400 6 35 -0.005463367 -0.005465881 0.000475909 7 17 -0.004980300 -0.004980324 -0.002409943 8 17 0.004978416 0.004976980 -0.002423434 ------------------------------------------------------------------- Cartesian Forces: Max 0.059436675 RMS 0.024657950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045672806 RMS 0.019641522 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08882 0.10119 0.13627 0.15686 Eigenvalues --- 0.17088 0.17108 0.17279 0.18625 0.19040 Eigenvalues --- 0.20724 0.20724 0.20824 0.20824 0.27787 Eigenvalues --- 2.28660 2.70269 2.84100 RFO step: Lambda=-3.82802415D-02 EMin= 8.88201642D-02 Quartic linear search produced a step of 0.31412. Iteration 1 RMS(Cart)= 0.09833962 RMS(Int)= 0.00366694 Iteration 2 RMS(Cart)= 0.00528085 RMS(Int)= 0.00112929 Iteration 3 RMS(Cart)= 0.00001221 RMS(Int)= 0.00112924 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33709 0.02467 0.15432 0.01582 0.17014 4.50723 R2 4.33688 0.02468 0.15430 0.01582 0.17012 4.50700 R3 4.33691 0.02468 0.15431 0.01582 0.17012 4.50703 R4 4.33717 0.02466 0.15432 0.01582 0.17014 4.50731 R5 4.47904 -0.00417 -0.00406 -0.03388 -0.03794 4.44110 R6 4.15958 -0.00210 -0.00797 -0.00894 -0.01691 4.14267 R7 4.47914 -0.00418 -0.00405 -0.03394 -0.03799 4.44115 R8 4.15948 -0.00209 -0.00798 -0.00888 -0.01686 4.14262 A1 1.25897 0.04567 -0.03384 0.15708 0.12427 1.38324 A2 1.25895 0.04567 -0.03384 0.15707 0.12427 1.38322 A3 1.88259 -0.04567 0.03383 -0.15708 -0.12429 1.75830 A4 1.92929 0.00851 -0.00698 0.02133 0.01238 1.94168 A5 1.91344 0.00766 -0.00851 0.01840 0.00783 1.92127 A6 1.92942 0.00850 -0.00699 0.02131 0.01235 1.94178 A7 1.91342 0.00766 -0.00851 0.01842 0.00784 1.92127 A8 1.89569 0.01329 -0.00227 0.07689 0.07299 1.96868 A9 1.88258 -0.04567 0.03383 -0.15708 -0.12429 1.75829 A10 1.92941 0.00850 -0.00699 0.02129 0.01233 1.94175 A11 1.91351 0.00767 -0.00852 0.01842 0.00784 1.92135 A12 1.92918 0.00851 -0.00696 0.02133 0.01240 1.94158 A13 1.91358 0.00766 -0.00852 0.01839 0.00781 1.92139 A14 1.89561 0.01330 -0.00226 0.07692 0.07302 1.96863 D1 0.01005 0.00003 0.00117 0.00015 0.00124 0.01129 D2 -2.10126 0.01329 -0.00713 0.06026 0.05280 -2.04846 D3 2.09264 -0.01332 0.00611 -0.05987 -0.05334 2.03930 D4 -0.01005 -0.00003 -0.00117 -0.00015 -0.00124 -0.01129 D5 2.10102 -0.01329 0.00716 -0.06025 -0.05277 2.04825 D6 -2.09286 0.01333 -0.00610 0.05991 0.05340 -2.03946 D7 -0.01005 -0.00003 -0.00117 -0.00015 -0.00124 -0.01129 D8 2.10118 -0.01330 0.00715 -0.06026 -0.05279 2.04839 D9 -2.09265 0.01333 -0.00611 0.05988 0.05335 -2.03930 D10 0.01005 0.00003 0.00117 0.00015 0.00124 0.01129 D11 -2.10116 0.01329 -0.00713 0.06025 0.05279 -2.04837 D12 2.09281 -0.01333 0.00610 -0.05990 -0.05339 2.03942 Item Value Threshold Converged? Maximum Force 0.045673 0.000002 NO RMS Force 0.019642 0.000001 NO Maximum Displacement 0.227214 0.000006 NO RMS Displacement 0.101663 0.000004 NO Predicted change in Energy=-2.273551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.052043 2.676911 -0.006556 2 17 0 1.546101 0.079301 -0.006181 3 13 0 1.322582 2.453786 0.006792 4 13 0 -0.828569 0.302440 0.006923 5 35 0 -1.760777 -0.629964 1.952389 6 35 0 2.254841 3.386687 1.951964 7 17 0 2.168377 3.299453 -1.830391 8 17 0 -1.674469 -0.543763 -1.829933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.673952 0.000000 3 Al 2.385122 2.385017 0.000000 4 Al 2.385002 2.385166 3.042325 0.000000 5 Br 3.908349 3.908259 4.775140 2.350154 0.000000 6 Br 3.908332 3.908381 2.350128 4.775267 5.679672 7 Cl 3.753004 3.752912 2.192206 4.619469 6.722202 8 Cl 3.752980 3.753179 4.619651 2.192179 3.784289 6 7 8 6 Br 0.000000 7 Cl 3.784349 0.000000 8 Cl 6.722400 5.434867 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 -0.000009 0.460011 1.836958 2 17 0 0.000004 0.459904 -1.836995 3 13 0 1.521148 0.446716 -0.000081 4 13 0 -1.521176 0.446747 0.000083 5 35 0 -2.839760 -1.498648 -0.000066 6 35 0 2.839912 -1.498526 0.000100 7 17 0 2.717291 2.283835 -0.000156 8 17 0 -2.717576 2.283667 0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5159060 0.2350357 0.1901487 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 141.2498251217 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1119. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.46D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000003 -0.000001 Ang= 0.00 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) = -90.4511624186 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 3.7532 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1119. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.006785162 -0.006776838 -0.000035987 2 17 -0.006791635 0.006778750 -0.000039190 3 13 0.026909381 0.026918734 0.000340211 4 13 -0.026903800 -0.026921586 0.000357832 5 35 0.003426552 0.003428968 0.001680684 6 35 -0.003425711 -0.003426786 0.001684372 7 17 -0.003582575 -0.003582667 -0.001990298 8 17 0.003582625 0.003581424 -0.001997624 ------------------------------------------------------------------- Cartesian Forces: Max 0.026921586 RMS 0.011535328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026839607 RMS 0.010742104 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.45D-02 DEPred=-2.27D-02 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 8.4853D-01 1.3913D+00 Trust test= 1.52D+00 RLast= 4.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08889 0.10119 0.10873 0.14491 Eigenvalues --- 0.16295 0.17088 0.17124 0.18390 0.19501 Eigenvalues --- 0.19706 0.19707 0.19816 0.19817 0.23407 Eigenvalues --- 2.42649 2.67717 2.84100 RFO step: Lambda=-7.85533877D-03 EMin= 8.88201647D-02 Quartic linear search produced a step of 1.76008. Iteration 1 RMS(Cart)= 0.14353493 RMS(Int)= 0.02888050 Iteration 2 RMS(Cart)= 0.06156113 RMS(Int)= 0.00820867 Iteration 3 RMS(Cart)= 0.00088230 RMS(Int)= 0.00814130 Iteration 4 RMS(Cart)= 0.00000483 RMS(Int)= 0.00814130 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00814130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50723 0.00528 0.29945 -0.06078 0.23867 4.74590 R2 4.50700 0.00529 0.29943 -0.06077 0.23865 4.74566 R3 4.50703 0.00529 0.29943 -0.06078 0.23865 4.74568 R4 4.50731 0.00527 0.29946 -0.06078 0.23868 4.74599 R5 4.44110 -0.00133 -0.06678 -0.00316 -0.06994 4.37116 R6 4.14267 -0.00110 -0.02977 -0.00582 -0.03559 4.10708 R7 4.44115 -0.00133 -0.06687 -0.00317 -0.07004 4.37111 R8 4.14262 -0.00109 -0.02968 -0.00582 -0.03550 4.10712 A1 1.38324 0.02684 0.21873 0.04333 0.26911 1.65235 A2 1.38322 0.02684 0.21873 0.04333 0.26910 1.65232 A3 1.75830 -0.02684 -0.21876 -0.04331 -0.26910 1.48920 A4 1.94168 0.00346 0.02180 -0.01011 -0.00194 1.93974 A5 1.92127 0.00307 0.01378 -0.00918 -0.00953 1.91174 A6 1.94178 0.00346 0.02175 -0.01011 -0.00199 1.93979 A7 1.92127 0.00307 0.01381 -0.00917 -0.00949 1.91178 A8 1.96868 0.01005 0.12847 0.06876 0.18824 2.15692 A9 1.75829 -0.02684 -0.21875 -0.04331 -0.26910 1.48919 A10 1.94175 0.00345 0.02171 -0.01010 -0.00200 1.93975 A11 1.92135 0.00307 0.01379 -0.00919 -0.00955 1.91180 A12 1.94158 0.00346 0.02182 -0.01009 -0.00189 1.93969 A13 1.92139 0.00306 0.01374 -0.00921 -0.00960 1.91179 A14 1.96863 0.01005 0.12852 0.06877 0.18830 2.15693 D1 0.01129 -0.00015 0.00219 -0.00202 -0.00054 0.01075 D2 -2.04846 0.00894 0.09293 0.03735 0.12403 -1.92443 D3 2.03930 -0.00891 -0.09388 -0.03771 -0.12461 1.91468 D4 -0.01129 0.00015 -0.00219 0.00202 0.00054 -0.01075 D5 2.04825 -0.00894 -0.09287 -0.03731 -0.12394 1.92431 D6 -2.03946 0.00891 0.09399 0.03777 0.12477 -1.91469 D7 -0.01129 0.00015 -0.00219 0.00202 0.00054 -0.01075 D8 2.04839 -0.00894 -0.09291 -0.03735 -0.12401 1.92437 D9 -2.03930 0.00891 0.09390 0.03772 0.12465 -1.91465 D10 0.01129 -0.00015 0.00219 -0.00202 -0.00054 0.01075 D11 -2.04837 0.00894 0.09292 0.03731 0.12400 -1.92438 D12 2.03942 -0.00891 -0.09397 -0.03775 -0.12472 1.91470 Item Value Threshold Converged? Maximum Force 0.026840 0.000002 NO RMS Force 0.010742 0.000001 NO Maximum Displacement 0.435086 0.000006 NO RMS Displacement 0.190136 0.000004 NO Predicted change in Energy=-3.662158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.956538 2.581376 -0.003537 2 17 0 1.450585 0.174798 -0.003225 3 13 0 1.552751 2.683992 0.009942 4 13 0 -1.058751 0.072202 0.010206 5 35 0 -1.850323 -0.719363 2.034367 6 35 0 2.344367 3.476131 2.033895 7 17 0 2.261480 3.392666 -1.918539 8 17 0 -1.767528 -0.636953 -1.918101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.403801 0.000000 3 Al 2.511423 2.511307 0.000000 4 Al 2.511293 2.511469 3.693425 0.000000 5 Br 3.980802 3.980866 5.221305 2.313090 0.000000 6 Br 3.980915 3.980892 2.313120 5.221423 5.932755 7 Cl 3.831587 3.831534 2.173374 5.076364 7.031441 8 Cl 3.831566 3.831702 5.076444 2.173392 3.954194 6 7 8 6 Br 0.000000 7 Cl 3.954184 0.000000 8 Cl 7.031601 5.698310 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 -0.000068 0.474812 1.701875 2 17 0 0.000033 0.474795 -1.701926 3 13 0 1.846685 0.461365 -0.000056 4 13 0 -1.846740 0.461331 0.000050 5 35 0 -2.966313 -1.562759 -0.000028 6 35 0 2.966442 -1.562658 0.000045 7 17 0 2.849060 2.389784 -0.000011 8 17 0 -2.849249 2.389701 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4987105 0.2156786 0.1712318 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.6116213210 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= 527 LenP2D= 1107. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.40D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000003 0.000004 Ang= 0.00 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) = -90.4688359148 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 3.7596 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 527 LenP2D= 1107. 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 0.010352428 -0.010348014 0.000585941 2 17 -0.010355996 0.010349742 0.000582966 3 13 -0.011808279 -0.011811207 -0.003660875 4 13 0.011812308 0.011809957 -0.003672277 5 35 -0.001202548 -0.001202711 0.004713738 6 35 0.001199405 0.001200551 0.004707240 7 17 0.000105737 0.000105937 -0.001630900 8 17 -0.000103055 -0.000104255 -0.001625832 ------------------------------------------------------------------- Cartesian Forces: Max 0.011812308 RMS 0.006675926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010427060 RMS 0.003835734 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= -1.77D-02 DEPred=-3.66D-03 R= 4.83D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 1.4270D+00 2.5540D+00 Trust test= 4.83D+00 RLast= 8.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07282 0.08882 0.08982 0.10119 0.15750 Eigenvalues --- 0.16746 0.17088 0.17127 0.17372 0.17372 Eigenvalues --- 0.17457 0.17457 0.20641 0.20731 0.24127 Eigenvalues --- 2.59575 2.61869 2.84101 RFO step: Lambda=-2.86122014D-03 EMin= 7.28208560D-02 Quartic linear search produced a step of -0.17813. Iteration 1 RMS(Cart)= 0.03034650 RMS(Int)= 0.00108851 Iteration 2 RMS(Cart)= 0.00041453 RMS(Int)= 0.00106688 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00106688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74590 -0.01042 -0.04251 -0.05381 -0.09633 4.64958 R2 4.74566 -0.01042 -0.04251 -0.05380 -0.09632 4.64934 R3 4.74568 -0.01042 -0.04251 -0.05381 -0.09632 4.64937 R4 4.74599 -0.01043 -0.04252 -0.05381 -0.09633 4.64966 R5 4.37116 0.00494 0.01246 0.04280 0.05525 4.42642 R6 4.10708 0.00152 0.00634 0.00736 0.01369 4.12078 R7 4.37111 0.00495 0.01248 0.04286 0.05534 4.42645 R8 4.10712 0.00151 0.00632 0.00733 0.01365 4.12077 A1 1.65235 0.00072 -0.04794 0.02952 -0.01939 1.63296 A2 1.65232 0.00072 -0.04793 0.02952 -0.01939 1.63293 A3 1.48920 -0.00072 0.04793 -0.02950 0.01941 1.50862 A4 1.93974 -0.00067 0.00035 0.00036 0.00248 1.94222 A5 1.91174 -0.00008 0.00170 0.00288 0.00637 1.91812 A6 1.93979 -0.00067 0.00035 0.00036 0.00249 1.94228 A7 1.91178 -0.00008 0.00169 0.00289 0.00637 1.91815 A8 2.15692 0.00144 -0.03353 0.00991 -0.02271 2.13421 A9 1.48919 -0.00072 0.04793 -0.02950 0.01941 1.50860 A10 1.93975 -0.00066 0.00036 0.00037 0.00250 1.94225 A11 1.91180 -0.00008 0.00170 0.00289 0.00638 1.91818 A12 1.93969 -0.00066 0.00034 0.00036 0.00248 1.94217 A13 1.91179 -0.00008 0.00171 0.00288 0.00638 1.91817 A14 2.15693 0.00144 -0.03354 0.00991 -0.02272 2.13421 D1 0.01075 -0.00031 0.00010 -0.00201 -0.00187 0.00888 D2 -1.92443 0.00072 -0.02209 0.00887 -0.01227 -1.93670 D3 1.91468 -0.00065 0.02220 -0.00908 0.01212 1.92680 D4 -0.01075 0.00031 -0.00010 0.00201 0.00187 -0.00888 D5 1.92431 -0.00072 0.02208 -0.00887 0.01225 1.93657 D6 -1.91469 0.00065 -0.02222 0.00909 -0.01213 -1.92682 D7 -0.01075 0.00031 -0.00010 0.00201 0.00187 -0.00888 D8 1.92437 -0.00072 0.02209 -0.00887 0.01226 1.93663 D9 -1.91465 0.00065 -0.02220 0.00908 -0.01212 -1.92676 D10 0.01075 -0.00031 0.00010 -0.00201 -0.00187 0.00888 D11 -1.92438 0.00072 -0.02209 0.00886 -0.01227 -1.93665 D12 1.91470 -0.00065 0.02222 -0.00908 0.01213 1.92683 Item Value Threshold Converged? Maximum Force 0.010427 0.000002 NO RMS Force 0.003836 0.000001 NO Maximum Displacement 0.071823 0.000006 NO RMS Displacement 0.030155 0.000004 NO Predicted change in Energy=-2.129776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.944467 2.569326 -0.006806 2 17 0 1.438515 0.186860 -0.006492 3 13 0 1.514763 2.645994 0.004136 4 13 0 -1.020760 0.110210 0.004377 5 35 0 -1.836770 -0.705836 2.042739 6 35 0 2.330802 3.462582 2.042251 7 17 0 2.243214 3.374381 -1.917822 8 17 0 -1.749253 -0.618668 -1.917375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.369681 0.000000 3 Al 2.460450 2.460339 0.000000 4 Al 2.460325 2.460494 3.585957 0.000000 5 Br 3.965290 3.965318 5.159791 2.342375 0.000000 6 Br 3.965341 3.965334 2.342360 5.159874 5.894435 7 Cl 3.802815 3.802764 2.180621 5.000319 6.998606 8 Cl 3.802796 3.802922 5.000403 2.180618 3.962039 6 7 8 6 Br 0.000000 7 Cl 3.962024 0.000000 8 Cl 6.998720 5.646613 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 -0.000043 0.480205 1.684819 2 17 0 0.000030 0.480177 -1.684862 3 13 0 1.792962 0.469283 -0.000064 4 13 0 -1.792995 0.469288 0.000063 5 35 0 -2.947173 -1.568994 -0.000035 6 35 0 2.947262 -1.568912 0.000051 7 17 0 2.823233 2.391170 -0.000034 8 17 0 -2.823379 2.391111 0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4985819 0.2196850 0.1732505 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 138.4431705120 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.25D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 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) = -90.4718025476 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 3.7583 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.006273762 -0.006268698 0.000472409 2 17 -0.006278298 0.006270232 0.000470362 3 13 -0.002553951 -0.002552428 0.000689328 4 13 0.002557224 0.002550261 0.000694173 5 35 0.001179494 0.001179887 -0.000934765 6 35 -0.001179093 -0.001179642 -0.000931588 7 17 -0.000601987 -0.000601829 -0.000229796 8 17 0.000602848 0.000602217 -0.000230123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006278298 RMS 0.002841178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005276973 RMS 0.002147132 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= -2.97D-03 DEPred=-2.13D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 2.4000D+00 6.5404D-01 Trust test= 1.39D+00 RLast= 2.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05075 0.08882 0.10071 0.10210 0.12891 Eigenvalues --- 0.16547 0.17088 0.17258 0.17554 0.17554 Eigenvalues --- 0.17631 0.17632 0.20470 0.20620 0.23833 Eigenvalues --- 2.59526 2.60014 2.84102 RFO step: Lambda=-1.13851225D-03 EMin= 5.07517437D-02 Quartic linear search produced a step of 0.45944. Iteration 1 RMS(Cart)= 0.02527878 RMS(Int)= 0.00008843 Iteration 2 RMS(Cart)= 0.00016273 RMS(Int)= 0.00003069 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64958 -0.00527 -0.04426 -0.03348 -0.07774 4.57184 R2 4.64934 -0.00527 -0.04425 -0.03348 -0.07773 4.57161 R3 4.64937 -0.00527 -0.04425 -0.03348 -0.07773 4.57164 R4 4.64966 -0.00528 -0.04426 -0.03348 -0.07774 4.57192 R5 4.42642 -0.00163 0.02539 -0.03927 -0.01388 4.41254 R6 4.12078 -0.00020 0.00629 -0.00320 0.00309 4.12387 R7 4.42645 -0.00164 0.02543 -0.03933 -0.01391 4.41254 R8 4.12077 -0.00020 0.00627 -0.00319 0.00308 4.12385 A1 1.63296 0.00232 -0.00891 0.02036 0.01147 1.64443 A2 1.63293 0.00232 -0.00891 0.02036 0.01147 1.64440 A3 1.50862 -0.00231 0.00892 -0.02034 -0.01145 1.49717 A4 1.94222 -0.00048 0.00114 -0.00202 -0.00093 1.94129 A5 1.91812 0.00002 0.00293 0.00126 0.00414 1.92226 A6 1.94228 -0.00048 0.00115 -0.00202 -0.00092 1.94136 A7 1.91815 0.00003 0.00293 0.00126 0.00414 1.92229 A8 2.13421 0.00187 -0.01043 0.01167 0.00123 2.13543 A9 1.50860 -0.00231 0.00892 -0.02034 -0.01145 1.49716 A10 1.94225 -0.00048 0.00115 -0.00201 -0.00091 1.94134 A11 1.91818 0.00002 0.00293 0.00126 0.00414 1.92233 A12 1.94217 -0.00048 0.00114 -0.00201 -0.00092 1.94125 A13 1.91817 0.00002 0.00293 0.00125 0.00413 1.92230 A14 2.13421 0.00187 -0.01044 0.01167 0.00122 2.13543 D1 0.00888 -0.00029 -0.00086 -0.00228 -0.00313 0.00575 D2 -1.93670 0.00118 -0.00564 0.00808 0.00241 -1.93429 D3 1.92680 -0.00110 0.00557 -0.00822 -0.00263 1.92417 D4 -0.00888 0.00029 0.00086 0.00228 0.00313 -0.00575 D5 1.93657 -0.00118 0.00563 -0.00807 -0.00241 1.93416 D6 -1.92682 0.00110 -0.00557 0.00824 0.00264 -1.92419 D7 -0.00888 0.00029 0.00086 0.00228 0.00313 -0.00575 D8 1.93663 -0.00118 0.00563 -0.00808 -0.00241 1.93422 D9 -1.92676 0.00110 -0.00557 0.00823 0.00263 -1.92414 D10 0.00888 -0.00029 -0.00086 -0.00228 -0.00313 0.00575 D11 -1.93665 0.00118 -0.00564 0.00807 0.00240 -1.93425 D12 1.92683 -0.00110 0.00557 -0.00823 -0.00262 1.92421 Item Value Threshold Converged? Maximum Force 0.005277 0.000002 NO RMS Force 0.002147 0.000001 NO Maximum Displacement 0.051181 0.000006 NO RMS Displacement 0.025333 0.000004 NO Predicted change in Energy=-9.517349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.917388 2.542262 -0.002772 2 17 0 1.411432 0.213930 -0.002466 3 13 0 1.500269 2.631496 0.004195 4 13 0 -1.006268 0.124712 0.004441 5 35 0 -1.816492 -0.685560 2.038966 6 35 0 2.310522 3.442297 2.038495 7 17 0 2.230649 3.361816 -1.918156 8 17 0 -1.736682 -0.606104 -1.917696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.293103 0.000000 3 Al 2.419314 2.419207 0.000000 4 Al 2.419194 2.419355 3.544953 0.000000 5 Br 3.923763 3.923776 5.113127 2.335016 0.000000 6 Br 3.923804 3.923804 2.335013 5.113203 5.837076 7 Cl 3.774984 3.774940 2.182259 4.965164 6.958407 8 Cl 3.774968 3.775074 4.965236 2.182248 3.958265 6 7 8 6 Br 0.000000 7 Cl 3.958275 0.000000 8 Cl 6.958510 5.611070 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 -0.000033 0.475345 1.646534 2 17 0 0.000022 0.475318 -1.646569 3 13 0 1.772462 0.468396 -0.000066 4 13 0 -1.772492 0.468394 0.000071 5 35 0 -2.918496 -1.566052 -0.000035 6 35 0 2.918580 -1.565983 0.000048 7 17 0 2.805465 2.390675 -0.000036 8 17 0 -2.805605 2.390603 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5040046 0.2242086 0.1756274 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 139.6432191741 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. 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\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -90.4727508352 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000333887 -0.000328367 0.000194488 2 17 -0.000338691 0.000330025 0.000194016 3 13 0.001346153 0.001349684 -0.000847252 4 13 -0.001341017 -0.001351253 -0.000842577 5 35 0.000337079 0.000337709 0.000490254 6 35 -0.000337586 -0.000337821 0.000490572 7 17 -0.000612495 -0.000612429 0.000161361 8 17 0.000612669 0.000612452 0.000159138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351253 RMS 0.000698002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369127 RMS 0.000569717 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -9.48D-04 DEPred=-9.52D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.4000D+00 4.7685D-01 Trust test= 9.96D-01 RLast= 1.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06655 0.08882 0.09271 0.10143 0.11843 Eigenvalues --- 0.16630 0.17088 0.17277 0.17470 0.17470 Eigenvalues --- 0.17530 0.17530 0.20538 0.20662 0.23747 Eigenvalues --- 2.58239 2.59778 2.84103 RFO step: Lambda=-1.00215183D-04 EMin= 6.65518008D-02 Quartic linear search produced a step of 0.01294. Iteration 1 RMS(Cart)= 0.00676459 RMS(Int)= 0.00003241 Iteration 2 RMS(Cart)= 0.00003074 RMS(Int)= 0.00001419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57184 0.00004 -0.00101 0.00343 0.00242 4.57426 R2 4.57161 0.00005 -0.00101 0.00343 0.00242 4.57404 R3 4.57164 0.00005 -0.00101 0.00343 0.00242 4.57406 R4 4.57192 0.00004 -0.00101 0.00343 0.00242 4.57434 R5 4.41254 0.00019 -0.00018 0.00438 0.00420 4.41674 R6 4.12387 -0.00055 0.00004 -0.00341 -0.00337 4.12050 R7 4.41254 0.00019 -0.00018 0.00438 0.00420 4.41674 R8 4.12385 -0.00055 0.00004 -0.00340 -0.00336 4.12049 A1 1.64443 0.00072 0.00015 0.00923 0.00939 1.65382 A2 1.64440 0.00072 0.00015 0.00923 0.00939 1.65380 A3 1.49717 -0.00072 -0.00015 -0.00922 -0.00939 1.48778 A4 1.94129 -0.00041 -0.00001 -0.00244 -0.00247 1.93882 A5 1.92226 -0.00028 0.00005 -0.00181 -0.00178 1.92048 A6 1.94136 -0.00041 -0.00001 -0.00244 -0.00248 1.93889 A7 1.92229 -0.00028 0.00005 -0.00181 -0.00177 1.92052 A8 2.13543 0.00137 0.00002 0.01091 0.01092 2.14636 A9 1.49716 -0.00072 -0.00015 -0.00922 -0.00939 1.48777 A10 1.94134 -0.00041 -0.00001 -0.00244 -0.00247 1.93887 A11 1.92233 -0.00028 0.00005 -0.00182 -0.00178 1.92054 A12 1.94125 -0.00041 -0.00001 -0.00243 -0.00246 1.93878 A13 1.92230 -0.00028 0.00005 -0.00182 -0.00179 1.92051 A14 2.13543 0.00137 0.00002 0.01092 0.01093 2.14636 D1 0.00575 -0.00012 -0.00004 -0.00102 -0.00106 0.00469 D2 -1.93429 0.00062 0.00003 0.00535 0.00536 -1.92892 D3 1.92417 -0.00070 -0.00003 -0.00640 -0.00642 1.91775 D4 -0.00575 0.00012 0.00004 0.00102 0.00106 -0.00469 D5 1.93416 -0.00062 -0.00003 -0.00534 -0.00535 1.92881 D6 -1.92419 0.00070 0.00003 0.00642 0.00644 -1.91775 D7 -0.00575 0.00012 0.00004 0.00102 0.00106 -0.00469 D8 1.93422 -0.00062 -0.00003 -0.00535 -0.00536 1.92886 D9 -1.92414 0.00070 0.00003 0.00641 0.00642 -1.91771 D10 0.00575 -0.00012 -0.00004 -0.00102 -0.00106 0.00469 D11 -1.93425 0.00062 0.00003 0.00535 0.00536 -1.92889 D12 1.92421 -0.00070 -0.00003 -0.00641 -0.00643 1.91778 Item Value Threshold Converged? Maximum Force 0.001369 0.000002 NO RMS Force 0.000570 0.000001 NO Maximum Displacement 0.012729 0.000006 NO RMS Displacement 0.006761 0.000004 NO Predicted change in Energy=-5.023013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.912107 2.536981 -0.002760 2 17 0 1.406150 0.219210 -0.002459 3 13 0 1.506389 2.637617 0.002916 4 13 0 -1.012387 0.118590 0.003175 5 35 0 -1.815731 -0.684786 2.045702 6 35 0 2.309753 3.441519 2.045223 7 17 0 2.228539 3.359715 -1.923623 8 17 0 -1.734562 -0.603996 -1.923165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.278166 0.000000 3 Al 2.420595 2.420489 0.000000 4 Al 2.420476 2.420635 3.562264 0.000000 5 Br 3.923330 3.923351 5.123262 2.337241 0.000000 6 Br 3.923367 3.923362 2.337236 5.123322 5.834896 7 Cl 3.772301 3.772262 2.180476 4.972025 6.962014 8 Cl 3.772284 3.772380 4.972083 2.180471 3.970519 6 7 8 6 Br 0.000000 7 Cl 3.970519 0.000000 8 Cl 6.962096 5.605102 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 -0.000032 0.476872 1.639066 2 17 0 0.000026 0.476852 -1.639100 3 13 0 1.781120 0.471208 -0.000064 4 13 0 -1.781145 0.471207 0.000069 5 35 0 -2.917415 -1.571238 -0.000031 6 35 0 2.917481 -1.571182 0.000042 7 17 0 2.802497 2.397672 -0.000025 8 17 0 -2.802606 2.397621 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5022827 0.2244307 0.1753447 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 139.6321231213 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728118034 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000184409 0.000189686 0.000199323 2 17 0.000179718 -0.000188117 0.000199061 3 13 0.000523843 0.000527333 -0.000015939 4 13 -0.000519345 -0.000529103 -0.000012419 5 35 0.000378822 0.000379317 -0.000143408 6 35 -0.000379007 -0.000379326 -0.000142456 7 17 -0.000306607 -0.000306551 -0.000041595 8 17 0.000306984 0.000306761 -0.000042567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529103 RMS 0.000310594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831474 RMS 0.000338436 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.10D-05 DEPred=-5.02D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 2.4000D+00 9.4610D-02 Trust test= 1.21D+00 RLast= 3.15D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06232 0.07694 0.08882 0.10359 0.11612 Eigenvalues --- 0.16727 0.17038 0.17088 0.17386 0.17386 Eigenvalues --- 0.17442 0.17442 0.20673 0.20716 0.24859 Eigenvalues --- 2.57823 2.60298 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.01767557D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26894 -0.26894 Iteration 1 RMS(Cart)= 0.00506602 RMS(Int)= 0.00001282 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57426 0.00000 0.00065 0.00022 0.00087 4.57513 R2 4.57404 0.00001 0.00065 0.00022 0.00087 4.57491 R3 4.57406 0.00001 0.00065 0.00022 0.00087 4.57493 R4 4.57434 0.00000 0.00065 0.00022 0.00087 4.57521 R5 4.41674 -0.00039 0.00113 -0.00442 -0.00329 4.41345 R6 4.12050 -0.00017 -0.00091 -0.00093 -0.00183 4.11867 R7 4.41674 -0.00039 0.00113 -0.00442 -0.00329 4.41345 R8 4.12049 -0.00017 -0.00090 -0.00092 -0.00183 4.11867 A1 1.65382 -0.00037 0.00253 -0.00136 0.00117 1.65499 A2 1.65380 -0.00036 0.00253 -0.00136 0.00117 1.65496 A3 1.48778 0.00037 -0.00252 0.00137 -0.00116 1.48662 A4 1.93882 -0.00043 -0.00066 -0.00237 -0.00304 1.93578 A5 1.92048 -0.00027 -0.00048 -0.00143 -0.00192 1.91856 A6 1.93889 -0.00043 -0.00067 -0.00237 -0.00305 1.93584 A7 1.92052 -0.00027 -0.00048 -0.00143 -0.00191 1.91860 A8 2.14636 0.00083 0.00294 0.00482 0.00776 2.15412 A9 1.48777 0.00037 -0.00252 0.00137 -0.00116 1.48661 A10 1.93887 -0.00043 -0.00066 -0.00237 -0.00304 1.93582 A11 1.92054 -0.00027 -0.00048 -0.00143 -0.00192 1.91862 A12 1.93878 -0.00043 -0.00066 -0.00236 -0.00303 1.93575 A13 1.92051 -0.00027 -0.00048 -0.00144 -0.00193 1.91859 A14 2.14636 0.00083 0.00294 0.00482 0.00776 2.15412 D1 0.00469 -0.00012 -0.00029 -0.00113 -0.00141 0.00328 D2 -1.92892 0.00022 0.00144 0.00103 0.00247 -1.92646 D3 1.91775 -0.00029 -0.00173 -0.00222 -0.00394 1.91381 D4 -0.00469 0.00012 0.00029 0.00113 0.00141 -0.00328 D5 1.92881 -0.00022 -0.00144 -0.00102 -0.00245 1.92636 D6 -1.91775 0.00029 0.00173 0.00223 0.00395 -1.91379 D7 -0.00469 0.00012 0.00029 0.00113 0.00141 -0.00328 D8 1.92886 -0.00022 -0.00144 -0.00103 -0.00246 1.92640 D9 -1.91771 0.00029 0.00173 0.00222 0.00394 -1.91377 D10 0.00469 -0.00012 -0.00029 -0.00113 -0.00141 0.00328 D11 -1.92889 0.00022 0.00144 0.00103 0.00246 -1.92644 D12 1.91778 -0.00029 -0.00173 -0.00223 -0.00395 1.91383 Item Value Threshold Converged? Maximum Force 0.000831 0.000002 NO RMS Force 0.000338 0.000001 NO Maximum Displacement 0.009675 0.000006 NO RMS Displacement 0.005064 0.000004 NO Predicted change in Energy=-1.456303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.911596 2.536470 -0.001359 2 17 0 1.405638 0.219721 -0.001061 3 13 0 1.507304 2.638534 0.002605 4 13 0 -1.013303 0.117672 0.002876 5 35 0 -1.810629 -0.679671 2.048130 6 35 0 2.304645 3.436399 2.047648 7 17 0 2.223676 3.354861 -1.927145 8 17 0 -1.729691 -0.599137 -1.926687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276720 0.000000 3 Al 2.421056 2.420951 0.000000 4 Al 2.420939 2.421095 3.564857 0.000000 5 Br 3.918192 3.918222 5.118920 2.335498 0.000000 6 Br 3.918228 3.918219 2.335496 5.118966 5.820439 7 Cl 3.769396 3.769362 2.179507 4.968139 6.953839 8 Cl 3.769376 3.769462 4.968180 2.179505 3.976456 6 7 8 6 Br 0.000000 7 Cl 3.976454 0.000000 8 Cl 6.953902 5.591351 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 -0.000032 0.476018 1.638344 2 17 0 0.000029 0.476003 -1.638377 3 13 0 1.782418 0.472061 -0.000061 4 13 0 -1.782439 0.472058 0.000066 5 35 0 -2.910195 -1.573111 -0.000026 6 35 0 2.910244 -1.573068 0.000036 7 17 0 2.795634 2.401735 -0.000013 8 17 0 -2.795717 2.401697 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5012284 0.2253571 0.1757599 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 139.7175045050 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728327555 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000256075 0.000261298 0.000151413 2 17 0.000251578 -0.000259772 0.000151245 3 13 0.000033483 0.000036863 -0.000092721 4 13 -0.000029126 -0.000038540 -0.000091025 5 35 0.000130630 0.000130986 0.000092799 6 35 -0.000130925 -0.000131106 0.000093101 7 17 -0.000127310 -0.000127275 -0.000152288 8 17 0.000127744 0.000127546 -0.000152524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261298 RMS 0.000148521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498991 RMS 0.000243696 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.10D-05 DEPred=-1.46D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 2.4000D+00 5.2269D-02 Trust test= 1.44D+00 RLast= 1.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04683 0.06822 0.08882 0.10734 0.11896 Eigenvalues --- 0.16721 0.16758 0.17088 0.17370 0.17370 Eigenvalues --- 0.17422 0.17422 0.20657 0.20734 0.23629 Eigenvalues --- 2.57777 2.60421 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.81626356D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95788 -1.09569 0.13782 Iteration 1 RMS(Cart)= 0.00692629 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57513 0.00001 0.00050 0.00029 0.00079 4.57592 R2 4.57491 0.00001 0.00050 0.00029 0.00079 4.57570 R3 4.57493 0.00001 0.00050 0.00029 0.00079 4.57572 R4 4.57521 0.00000 0.00050 0.00028 0.00078 4.57599 R5 4.41345 -0.00001 -0.00373 0.00313 -0.00060 4.41285 R6 4.11867 0.00005 -0.00129 0.00047 -0.00082 4.11785 R7 4.41345 -0.00001 -0.00373 0.00313 -0.00060 4.41285 R8 4.11867 0.00005 -0.00129 0.00047 -0.00082 4.11785 A1 1.65499 -0.00050 -0.00018 -0.00174 -0.00192 1.65306 A2 1.65496 -0.00050 -0.00018 -0.00174 -0.00192 1.65304 A3 1.48662 0.00050 0.00018 0.00175 0.00193 1.48854 A4 1.93578 -0.00028 -0.00258 -0.00124 -0.00381 1.93197 A5 1.91856 -0.00020 -0.00159 -0.00094 -0.00252 1.91604 A6 1.93584 -0.00028 -0.00258 -0.00124 -0.00382 1.93202 A7 1.91860 -0.00020 -0.00159 -0.00093 -0.00252 1.91608 A8 2.15412 0.00046 0.00593 0.00228 0.00822 2.16233 A9 1.48661 0.00050 0.00018 0.00175 0.00193 1.48853 A10 1.93582 -0.00028 -0.00257 -0.00124 -0.00381 1.93201 A11 1.91862 -0.00020 -0.00159 -0.00094 -0.00253 1.91609 A12 1.93575 -0.00028 -0.00257 -0.00123 -0.00380 1.93195 A13 1.91859 -0.00020 -0.00160 -0.00094 -0.00254 1.91605 A14 2.15412 0.00046 0.00593 0.00229 0.00822 2.16234 D1 0.00328 -0.00009 -0.00121 -0.00089 -0.00210 0.00118 D2 -1.92646 0.00004 0.00162 -0.00015 0.00147 -1.92498 D3 1.91381 -0.00014 -0.00289 -0.00131 -0.00420 1.90961 D4 -0.00328 0.00009 0.00121 0.00089 0.00210 -0.00118 D5 1.92636 -0.00004 -0.00161 0.00016 -0.00145 1.92491 D6 -1.91379 0.00014 0.00290 0.00131 0.00422 -1.90958 D7 -0.00328 0.00009 0.00121 0.00089 0.00210 -0.00118 D8 1.92640 -0.00004 -0.00162 0.00016 -0.00146 1.92493 D9 -1.91377 0.00014 0.00289 0.00131 0.00420 -1.90957 D10 0.00328 -0.00009 -0.00121 -0.00089 -0.00210 0.00118 D11 -1.92644 0.00004 0.00162 -0.00016 0.00146 -1.92497 D12 1.91383 -0.00014 -0.00290 -0.00131 -0.00421 1.90962 Item Value Threshold Converged? Maximum Force 0.000499 0.000002 NO RMS Force 0.000244 0.000001 NO Maximum Displacement 0.013859 0.000006 NO RMS Displacement 0.006929 0.000004 NO Predicted change in Energy=-9.607758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.913010 2.537883 0.000659 2 17 0 1.407049 0.218308 0.000952 3 13 0 1.506406 2.637638 0.002081 4 13 0 -1.012405 0.118567 0.002368 5 35 0 -1.804400 -0.673424 2.051405 6 35 0 2.298405 3.430144 2.050918 7 17 0 2.216356 3.347552 -1.931919 8 17 0 -1.722357 -0.591819 -1.931457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.280717 0.000000 3 Al 2.421473 2.421369 0.000000 4 Al 2.421358 2.421509 3.562320 0.000000 5 Br 3.913136 3.913177 5.111193 2.335178 0.000000 6 Br 3.913167 3.913153 2.335179 5.111219 5.802782 7 Cl 3.766079 3.766050 2.179074 4.959103 6.942737 8 Cl 3.766052 3.766125 4.959120 2.179073 3.984542 6 7 8 6 Br 0.000000 7 Cl 3.984538 0.000000 8 Cl 6.942767 5.570646 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 -0.000031 0.474741 1.640343 2 17 0 0.000034 0.474735 -1.640374 3 13 0 1.781153 0.473320 -0.000057 4 13 0 -1.781167 0.473318 0.000061 5 35 0 -2.901379 -1.575629 -0.000020 6 35 0 2.901403 -1.575607 0.000028 7 17 0 2.785303 2.407239 0.000003 8 17 0 -2.785343 2.407224 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4994721 0.2265618 0.1763300 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 139.7984651709 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. 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\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728456889 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000129702 0.000134889 0.000095116 2 17 0.000125493 -0.000133448 0.000095021 3 13 -0.000166111 -0.000162737 -0.000007563 4 13 0.000170222 0.000161225 -0.000007188 5 35 -0.000015224 -0.000015046 0.000046593 6 35 0.000015022 0.000014928 0.000046613 7 17 0.000011492 0.000011500 -0.000134392 8 17 -0.000011192 -0.000011310 -0.000134200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170222 RMS 0.000099508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276247 RMS 0.000112012 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.29D-05 DEPred=-9.61D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.4000D+00 5.4901D-02 Trust test= 1.35D+00 RLast= 1.83D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04308 0.06888 0.08882 0.11285 0.12272 Eigenvalues --- 0.15280 0.16769 0.17088 0.17379 0.17379 Eigenvalues --- 0.17427 0.17427 0.18509 0.20743 0.20813 Eigenvalues --- 2.57876 2.60415 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.16807819D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64364 -1.00773 0.27940 0.08469 Iteration 1 RMS(Cart)= 0.00298006 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57592 -0.00001 -0.00002 -0.00027 -0.00028 4.57564 R2 4.57570 -0.00001 -0.00001 -0.00026 -0.00028 4.57543 R3 4.57572 -0.00001 -0.00001 -0.00026 -0.00028 4.57545 R4 4.57599 -0.00001 -0.00002 -0.00027 -0.00028 4.57571 R5 4.41285 0.00005 0.00046 -0.00005 0.00041 4.41326 R6 4.11785 0.00013 0.00043 0.00033 0.00076 4.11861 R7 4.41285 0.00005 0.00046 -0.00005 0.00041 4.41326 R8 4.11785 0.00013 0.00042 0.00033 0.00075 4.11861 A1 1.65306 -0.00028 -0.00246 0.00004 -0.00242 1.65064 A2 1.65304 -0.00027 -0.00246 0.00004 -0.00242 1.65062 A3 1.48854 0.00028 0.00246 -0.00004 0.00242 1.49097 A4 1.93197 -0.00007 -0.00114 0.00004 -0.00109 1.93088 A5 1.91604 -0.00007 -0.00078 -0.00007 -0.00083 1.91521 A6 1.93202 -0.00007 -0.00114 0.00004 -0.00109 1.93093 A7 1.91608 -0.00007 -0.00077 -0.00007 -0.00083 1.91525 A8 2.16233 0.00006 0.00154 0.00006 0.00159 2.16393 A9 1.48853 0.00028 0.00246 -0.00004 0.00242 1.49096 A10 1.93201 -0.00007 -0.00114 0.00004 -0.00109 1.93093 A11 1.91609 -0.00007 -0.00078 -0.00007 -0.00084 1.91526 A12 1.93195 -0.00007 -0.00113 0.00004 -0.00108 1.93087 A13 1.91605 -0.00007 -0.00078 -0.00007 -0.00084 1.91521 A14 2.16234 0.00006 0.00154 0.00006 0.00159 2.16393 D1 0.00118 -0.00005 -0.00075 -0.00052 -0.00127 -0.00010 D2 -1.92498 -0.00008 -0.00041 -0.00055 -0.00095 -1.92593 D3 1.90961 -0.00003 -0.00072 -0.00061 -0.00134 1.90828 D4 -0.00118 0.00005 0.00075 0.00052 0.00127 0.00010 D5 1.92491 0.00008 0.00041 0.00056 0.00096 1.92587 D6 -1.90958 0.00003 0.00073 0.00061 0.00135 -1.90823 D7 -0.00118 0.00005 0.00075 0.00052 0.00127 0.00010 D8 1.92493 0.00008 0.00041 0.00055 0.00095 1.92588 D9 -1.90957 0.00003 0.00072 0.00061 0.00134 -1.90823 D10 0.00118 -0.00005 -0.00075 -0.00052 -0.00127 -0.00010 D11 -1.92497 -0.00008 -0.00041 -0.00055 -0.00095 -1.92593 D12 1.90962 -0.00003 -0.00073 -0.00061 -0.00134 1.90828 Item Value Threshold Converged? Maximum Force 0.000276 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.006420 0.000006 NO RMS Displacement 0.002982 0.000004 NO Predicted change in Energy=-1.510341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914464 2.539337 0.002197 2 17 0 1.408502 0.216855 0.002489 3 13 0 1.504923 2.636156 0.002080 4 13 0 -1.010921 0.120048 0.002374 5 35 0 -1.802851 -0.671867 2.051712 6 35 0 2.296850 3.428582 2.051223 7 17 0 2.212965 3.344166 -1.933766 8 17 0 -1.718960 -0.588429 -1.933302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284828 0.000000 3 Al 2.421324 2.421222 0.000000 4 Al 2.421211 2.421359 3.558127 0.000000 5 Br 3.911723 3.911768 5.107384 2.335395 0.000000 6 Br 3.911752 3.911734 2.335396 5.107399 5.798382 7 Cl 3.765172 3.765145 2.179473 4.953485 6.938252 8 Cl 3.765142 3.765207 4.953491 2.179472 3.986770 6 7 8 6 Br 0.000000 7 Cl 3.986766 0.000000 8 Cl 6.938267 5.561055 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 -0.000030 0.473269 1.642399 2 17 0 0.000036 0.473267 -1.642429 3 13 0 1.779058 0.473383 -0.000054 4 13 0 -1.779069 0.473384 0.000059 5 35 0 -2.899186 -1.575863 -0.000017 6 35 0 2.899196 -1.575852 0.000024 7 17 0 2.780518 2.409148 0.000009 8 17 0 -2.780537 2.409142 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989096 0.2269497 0.1765527 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 139.8220751266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. 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\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728481581 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000839 0.000006011 0.000074144 2 17 -0.000003172 -0.000004636 0.000074065 3 13 -0.000019069 -0.000015649 -0.000038731 4 13 0.000023067 0.000014271 -0.000038334 5 35 -0.000024413 -0.000024303 -0.000015028 6 35 0.000024330 0.000024260 -0.000014955 7 17 -0.000003206 -0.000003212 -0.000020562 8 17 0.000003302 0.000003258 -0.000020600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074144 RMS 0.000028189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068702 RMS 0.000034181 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.47D-06 DEPred=-1.51D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-03 DXNew= 2.4000D+00 2.2279D-02 Trust test= 1.63D+00 RLast= 7.43D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03645 0.06640 0.08734 0.08882 0.12267 Eigenvalues --- 0.16757 0.17060 0.17088 0.17397 0.17397 Eigenvalues --- 0.17441 0.17444 0.17469 0.20737 0.20773 Eigenvalues --- 2.57987 2.60322 2.84102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.31888113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42298 -0.59828 0.27365 -0.07430 -0.02404 Iteration 1 RMS(Cart)= 0.00116610 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57564 0.00000 -0.00011 0.00008 -0.00003 4.57561 R2 4.57543 0.00001 -0.00011 0.00008 -0.00003 4.57540 R3 4.57545 0.00001 -0.00011 0.00008 -0.00003 4.57542 R4 4.57571 0.00000 -0.00011 0.00008 -0.00003 4.57567 R5 4.41326 0.00000 0.00006 -0.00002 0.00003 4.41329 R6 4.11861 0.00002 0.00020 -0.00003 0.00018 4.11878 R7 4.41326 0.00000 0.00006 -0.00002 0.00003 4.41329 R8 4.11861 0.00002 0.00020 -0.00003 0.00018 4.11878 A1 1.65064 0.00000 -0.00035 0.00000 -0.00035 1.65029 A2 1.65062 0.00000 -0.00035 0.00000 -0.00035 1.65027 A3 1.49097 0.00000 0.00035 0.00000 0.00035 1.49131 A4 1.93088 0.00002 -0.00015 0.00007 -0.00008 1.93080 A5 1.91521 -0.00001 -0.00014 -0.00006 -0.00021 1.91500 A6 1.93093 0.00002 -0.00015 0.00007 -0.00008 1.93085 A7 1.91525 -0.00001 -0.00014 -0.00006 -0.00021 1.91504 A8 2.16393 -0.00003 0.00026 -0.00001 0.00025 2.16417 A9 1.49096 0.00000 0.00035 0.00000 0.00035 1.49130 A10 1.93093 0.00002 -0.00015 0.00007 -0.00008 1.93085 A11 1.91526 -0.00001 -0.00014 -0.00007 -0.00021 1.91505 A12 1.93087 0.00002 -0.00015 0.00007 -0.00008 1.93079 A13 1.91521 -0.00001 -0.00014 -0.00007 -0.00021 1.91500 A14 2.16393 -0.00003 0.00026 -0.00001 0.00025 2.16418 D1 -0.00010 -0.00004 -0.00033 -0.00054 -0.00087 -0.00097 D2 -1.92593 -0.00007 -0.00029 -0.00062 -0.00091 -1.92684 D3 1.90828 -0.00005 -0.00037 -0.00061 -0.00098 1.90730 D4 0.00010 0.00004 0.00033 0.00054 0.00087 0.00097 D5 1.92587 0.00007 0.00029 0.00062 0.00091 1.92678 D6 -1.90823 0.00005 0.00037 0.00061 0.00098 -1.90725 D7 0.00010 0.00004 0.00033 0.00054 0.00087 0.00097 D8 1.92588 0.00007 0.00029 0.00062 0.00091 1.92679 D9 -1.90823 0.00005 0.00037 0.00061 0.00098 -1.90725 D10 -0.00010 -0.00004 -0.00033 -0.00054 -0.00087 -0.00097 D11 -1.92593 -0.00007 -0.00029 -0.00062 -0.00091 -1.92684 D12 1.90828 -0.00005 -0.00037 -0.00061 -0.00098 1.90730 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.002442 0.000006 NO RMS Displacement 0.001166 0.000004 NO Predicted change in Energy=-2.282084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914675 2.539549 0.003363 2 17 0 1.408711 0.216645 0.003654 3 13 0 1.504713 2.635947 0.002193 4 13 0 -1.010710 0.120258 0.002490 5 35 0 -1.803464 -0.672476 2.051213 6 35 0 2.297461 3.429190 2.050722 7 17 0 2.211675 3.342879 -1.934547 8 17 0 -1.717667 -0.587140 -1.934081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.285424 0.000000 3 Al 2.421308 2.421207 0.000000 4 Al 2.421196 2.421341 3.557533 0.000000 5 Br 3.911616 3.911663 5.107659 2.335413 0.000000 6 Br 3.911644 3.911625 2.335413 5.107669 5.800107 7 Cl 3.764957 3.764932 2.179567 4.951885 6.937629 8 Cl 3.764926 3.764987 4.951886 2.179565 3.987131 6 7 8 6 Br 0.000000 7 Cl 3.987127 0.000000 8 Cl 6.937638 5.557408 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 -0.000029 0.471987 1.642698 2 17 0 0.000036 0.471987 -1.642726 3 13 0 1.778762 0.473154 -0.000053 4 13 0 -1.778771 0.473154 0.000057 5 35 0 -2.900051 -1.575476 -0.000016 6 35 0 2.900056 -1.575469 0.000022 7 17 0 2.778699 2.409810 0.000012 8 17 0 -2.778710 2.409808 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989071 0.2269403 0.1765551 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 139.8252364518 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. 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\kl Isomer 2 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) = -90.4728486792 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000018222 -0.000013098 0.000070663 2 17 -0.000022079 0.000014419 0.000070603 3 13 0.000002958 0.000006386 -0.000051447 4 13 0.000000929 -0.000007677 -0.000051179 5 35 -0.000025098 -0.000025016 -0.000022893 6 35 0.000025038 0.000024982 -0.000022869 7 17 -0.000006538 -0.000006553 0.000003600 8 17 0.000006569 0.000006558 0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070663 RMS 0.000029086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064237 RMS 0.000037220 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -5.21D-07 DEPred=-2.28D-07 R= 2.28D+00 Trust test= 2.28D+00 RLast= 3.33D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00688 0.05183 0.07096 0.08882 0.12309 Eigenvalues --- 0.16621 0.16755 0.17088 0.17399 0.17399 Eigenvalues --- 0.17446 0.17447 0.20513 0.20736 0.26446 Eigenvalues --- 2.58002 2.60308 2.84094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.46526127D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87631 0.00000 -1.16893 0.49737 -0.20475 Iteration 1 RMS(Cart)= 0.00603948 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57561 0.00000 -0.00033 0.00016 -0.00017 4.57544 R2 4.57540 0.00001 -0.00032 0.00017 -0.00015 4.57525 R3 4.57542 0.00001 -0.00032 0.00016 -0.00016 4.57526 R4 4.57567 0.00000 -0.00033 0.00015 -0.00018 4.57549 R5 4.41329 0.00000 -0.00011 0.00023 0.00012 4.41342 R6 4.11878 -0.00001 0.00068 0.00008 0.00076 4.11954 R7 4.41329 0.00000 -0.00011 0.00023 0.00012 4.41341 R8 4.11878 -0.00001 0.00068 0.00008 0.00076 4.11954 A1 1.65029 0.00004 -0.00163 0.00017 -0.00146 1.64883 A2 1.65027 0.00004 -0.00162 0.00017 -0.00146 1.64881 A3 1.49131 -0.00004 0.00162 -0.00017 0.00145 1.49276 A4 1.93080 0.00003 -0.00053 0.00035 -0.00018 1.93062 A5 1.91500 0.00001 -0.00057 -0.00036 -0.00093 1.91407 A6 1.93085 0.00003 -0.00053 0.00035 -0.00019 1.93066 A7 1.91504 0.00001 -0.00057 -0.00036 -0.00093 1.91412 A8 2.16417 -0.00004 0.00080 0.00010 0.00089 2.16507 A9 1.49130 -0.00004 0.00163 -0.00017 0.00145 1.49275 A10 1.93085 0.00003 -0.00053 0.00035 -0.00018 1.93067 A11 1.91505 0.00001 -0.00057 -0.00036 -0.00094 1.91411 A12 1.93079 0.00003 -0.00052 0.00036 -0.00017 1.93063 A13 1.91500 0.00001 -0.00057 -0.00037 -0.00094 1.91406 A14 2.16418 -0.00004 0.00080 0.00010 0.00089 2.16507 D1 -0.00097 -0.00004 -0.00155 -0.00301 -0.00456 -0.00553 D2 -1.92684 -0.00006 -0.00155 -0.00333 -0.00489 -1.93173 D3 1.90730 -0.00005 -0.00161 -0.00347 -0.00508 1.90222 D4 0.00097 0.00004 0.00155 0.00301 0.00456 0.00553 D5 1.92678 0.00006 0.00156 0.00335 0.00491 1.93169 D6 -1.90725 0.00005 0.00162 0.00347 0.00509 -1.90216 D7 0.00097 0.00004 0.00155 0.00301 0.00456 0.00553 D8 1.92679 0.00006 0.00156 0.00334 0.00490 1.93169 D9 -1.90725 0.00005 0.00161 0.00347 0.00508 -1.90217 D10 -0.00097 -0.00004 -0.00155 -0.00301 -0.00456 -0.00553 D11 -1.92684 -0.00006 -0.00156 -0.00334 -0.00490 -1.93173 D12 1.90730 -0.00005 -0.00161 -0.00347 -0.00508 1.90221 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.012087 0.000006 NO RMS Displacement 0.006044 0.000004 NO Predicted change in Energy=-1.482731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.915544 2.540420 0.009490 2 17 0 1.409575 0.215777 0.009775 3 13 0 1.503815 2.635056 0.002806 4 13 0 -1.009812 0.121149 0.003117 5 35 0 -1.807240 -0.676236 2.048291 6 35 0 2.301227 3.432939 2.047795 7 17 0 2.205293 3.336507 -1.938369 8 17 0 -1.711271 -0.580762 -1.937897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.287879 0.000000 3 Al 2.421219 2.421124 0.000000 4 Al 2.421116 2.421245 3.555003 0.000000 5 Br 3.911357 3.911410 5.109965 2.335477 0.000000 6 Br 3.911380 3.911355 2.335479 5.109955 5.810750 7 Cl 3.763978 3.763959 2.179969 4.944168 6.935127 8 Cl 3.763944 3.763985 4.944147 2.179968 3.988486 6 7 8 6 Br 0.000000 7 Cl 3.988483 0.000000 8 Cl 6.935105 5.539357 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 -0.000026 0.465187 1.643929 2 17 0 0.000039 0.465195 -1.643950 3 13 0 1.777501 0.471860 -0.000045 4 13 0 -1.777502 0.471863 0.000050 5 35 0 -2.905385 -1.573212 -0.000009 6 35 0 2.905365 -1.573228 0.000012 7 17 0 2.769693 2.412948 0.000026 8 17 0 -2.769664 2.412964 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990467 0.2267964 0.1765203 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 139.8381525693 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728502457 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000095951 -0.000091099 0.000055542 2 17 -0.000099003 0.000092121 0.000055582 3 13 0.000101045 0.000104506 -0.000105599 4 13 -0.000097796 -0.000105387 -0.000105940 5 35 -0.000024231 -0.000024284 -0.000053545 6 35 0.000024301 0.000024318 -0.000053701 7 17 -0.000021012 -0.000021072 0.000103938 8 17 0.000020744 0.000020896 0.000103722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105940 RMS 0.000075710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205876 RMS 0.000087409 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 7 8 9 10 11 12 13 14 15 DE= -1.57D-06 DEPred=-1.48D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.4000D+00 5.1737D-02 Trust test= 1.06D+00 RLast= 1.72D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00489 0.04810 0.06984 0.08882 0.12359 Eigenvalues --- 0.16105 0.16748 0.17088 0.17409 0.17409 Eigenvalues --- 0.17458 0.17458 0.20406 0.20733 0.24946 Eigenvalues --- 2.58068 2.60251 2.84093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.56702514D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.86858 -6.51616 0.00000 2.68652 -0.03894 Iteration 1 RMS(Cart)= 0.01720932 RMS(Int)= 0.00009203 Iteration 2 RMS(Cart)= 0.00010091 RMS(Int)= 0.00001543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57544 0.00001 0.00021 -0.00013 0.00007 4.57551 R2 4.57525 0.00001 0.00025 -0.00013 0.00012 4.57536 R3 4.57526 0.00001 0.00024 -0.00013 0.00011 4.57537 R4 4.57549 0.00001 0.00017 -0.00014 0.00003 4.57553 R5 4.41342 -0.00003 -0.00072 0.00014 -0.00058 4.41283 R6 4.11954 -0.00011 0.00044 -0.00064 -0.00020 4.11935 R7 4.41341 -0.00003 -0.00073 0.00015 -0.00058 4.41283 R8 4.11954 -0.00011 0.00045 -0.00064 -0.00019 4.11935 A1 1.64883 0.00020 0.00159 -0.00011 0.00143 1.65026 A2 1.64881 0.00021 0.00161 -0.00011 0.00145 1.65026 A3 1.49276 -0.00021 -0.00166 0.00011 -0.00159 1.49117 A4 1.93062 0.00007 0.00224 -0.00010 0.00215 1.93277 A5 1.91407 0.00005 -0.00092 0.00018 -0.00074 1.91333 A6 1.93066 0.00007 0.00222 -0.00010 0.00213 1.93279 A7 1.91412 0.00005 -0.00093 0.00018 -0.00074 1.91337 A8 2.16507 -0.00008 -0.00109 -0.00017 -0.00125 2.16381 A9 1.49275 -0.00021 -0.00166 0.00011 -0.00159 1.49116 A10 1.93067 0.00007 0.00224 -0.00010 0.00214 1.93281 A11 1.91411 0.00005 -0.00094 0.00018 -0.00076 1.91335 A12 1.93063 0.00007 0.00227 -0.00011 0.00217 1.93280 A13 1.91406 0.00005 -0.00095 0.00019 -0.00076 1.91330 A14 2.16507 -0.00008 -0.00109 -0.00017 -0.00126 2.16382 D1 -0.00553 -0.00003 -0.01205 -0.00060 -0.01265 -0.01818 D2 -1.93173 -0.00004 -0.01393 -0.00053 -0.01446 -1.94619 D3 1.90222 -0.00005 -0.01366 -0.00036 -0.01403 1.88819 D4 0.00553 0.00003 0.01205 0.00060 0.01265 0.01818 D5 1.93169 0.00004 0.01398 0.00052 0.01450 1.94620 D6 -1.90216 0.00005 0.01369 0.00036 0.01405 -1.88811 D7 0.00553 0.00003 0.01205 0.00060 0.01265 0.01818 D8 1.93169 0.00004 0.01395 0.00053 0.01448 1.94617 D9 -1.90217 0.00005 0.01366 0.00036 0.01403 -1.88815 D10 -0.00553 -0.00003 -0.01205 -0.00060 -0.01265 -0.01818 D11 -1.93173 -0.00004 -0.01395 -0.00053 -0.01447 -1.94621 D12 1.90221 -0.00005 -0.01368 -0.00036 -0.01404 1.88817 Item Value Threshold Converged? Maximum Force 0.000206 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.032474 0.000006 NO RMS Displacement 0.017199 0.000004 NO Predicted change in Energy=-6.015550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914568 2.539454 0.026674 2 17 0 1.408584 0.216756 0.026949 3 13 0 1.504666 2.635926 0.004706 4 13 0 -1.010658 0.120279 0.005040 5 35 0 -1.824300 -0.693270 2.037068 6 35 0 2.318273 3.449951 2.036560 7 17 0 2.192303 3.323532 -1.946234 8 17 0 -1.698255 -0.567780 -1.945756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.285112 0.000000 3 Al 2.421257 2.421179 0.000000 4 Al 2.421179 2.421264 3.557433 0.000000 5 Br 3.914051 3.914111 5.127968 2.335169 0.000000 6 Br 3.914065 3.914028 2.335171 5.127920 5.858940 7 Cl 3.762950 3.762941 2.179865 4.932267 6.937903 8 Cl 3.762917 3.762912 4.932214 2.179867 3.986794 6 7 8 6 Br 0.000000 7 Cl 3.986791 0.000000 8 Cl 6.937830 5.502613 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 0.445442 1.642555 2 17 0 0.000038 0.445465 -1.642557 3 13 0 1.778724 0.467390 -0.000027 4 13 0 -1.778709 0.467394 0.000030 5 35 0 -2.929501 -1.564524 0.000004 6 35 0 2.929439 -1.564575 -0.000009 7 17 0 2.751354 2.418237 0.000050 8 17 0 -2.751259 2.418283 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011694 0.2252787 0.1758227 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 139.8273752131 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= 0.00 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) = -90.4728549524 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000010773 -0.000006911 0.000046071 2 17 -0.000011594 0.000007008 0.000046381 3 13 0.000020316 0.000023789 -0.000086074 4 13 -0.000019394 -0.000023896 -0.000087913 5 35 0.000004546 0.000004264 -0.000001580 6 35 -0.000004136 -0.000003991 -0.000001738 7 17 -0.000000211 -0.000000371 0.000042288 8 17 -0.000000300 0.000000109 0.000042567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087913 RMS 0.000032508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040495 RMS 0.000022950 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 7 8 9 10 11 12 13 14 15 16 DE= -4.71D-06 DEPred=-6.02D-06 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 2.4000D+00 1.4390D-01 Trust test= 7.82D-01 RLast= 4.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00274 0.04928 0.07260 0.08882 0.12396 Eigenvalues --- 0.13943 0.16755 0.17088 0.17393 0.17393 Eigenvalues --- 0.17451 0.17451 0.17901 0.20736 0.21394 Eigenvalues --- 2.57992 2.60301 2.84084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.36588275D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52451 -2.62430 5.70101 -2.61239 -0.98882 Iteration 1 RMS(Cart)= 0.00180468 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57551 0.00000 0.00000 0.00004 0.00004 4.57555 R2 4.57536 0.00001 0.00001 0.00004 0.00005 4.57541 R3 4.57537 0.00001 0.00001 0.00004 0.00005 4.57541 R4 4.57553 0.00000 0.00000 0.00004 0.00004 4.57556 R5 4.41283 0.00000 -0.00004 -0.00002 -0.00006 4.41277 R6 4.11935 -0.00004 -0.00032 0.00007 -0.00025 4.11910 R7 4.41283 0.00000 -0.00003 -0.00003 -0.00006 4.41277 R8 4.11935 -0.00004 -0.00032 0.00007 -0.00025 4.11910 A1 1.65026 0.00003 0.00018 0.00001 0.00020 1.65046 A2 1.65026 0.00003 0.00018 0.00001 0.00020 1.65046 A3 1.49117 -0.00003 -0.00023 -0.00002 -0.00023 1.49093 A4 1.93277 -0.00002 0.00014 -0.00011 0.00003 1.93279 A5 1.91333 0.00004 -0.00002 0.00016 0.00014 1.91347 A6 1.93279 -0.00002 0.00014 -0.00011 0.00003 1.93282 A7 1.91337 0.00004 -0.00002 0.00016 0.00014 1.91351 A8 2.16381 -0.00001 -0.00007 -0.00006 -0.00013 2.16369 A9 1.49116 -0.00003 -0.00023 -0.00002 -0.00023 1.49093 A10 1.93281 -0.00002 0.00014 -0.00011 0.00002 1.93283 A11 1.91335 0.00004 -0.00002 0.00016 0.00014 1.91349 A12 1.93280 -0.00002 0.00014 -0.00012 0.00002 1.93282 A13 1.91330 0.00004 -0.00002 0.00016 0.00015 1.91344 A14 2.16382 -0.00001 -0.00007 -0.00006 -0.00013 2.16369 D1 -0.01818 -0.00003 -0.00145 -0.00021 -0.00166 -0.01984 D2 -1.94619 0.00000 -0.00153 -0.00008 -0.00161 -1.94779 D3 1.88819 0.00000 -0.00155 -0.00004 -0.00159 1.88660 D4 0.01818 0.00003 0.00145 0.00021 0.00166 0.01984 D5 1.94620 0.00000 0.00153 0.00007 0.00160 1.94780 D6 -1.88811 -0.00001 0.00155 0.00004 0.00158 -1.88653 D7 0.01818 0.00003 0.00145 0.00021 0.00166 0.01984 D8 1.94617 0.00000 0.00153 0.00008 0.00161 1.94777 D9 -1.88815 0.00000 0.00155 0.00004 0.00159 -1.88656 D10 -0.01818 -0.00003 -0.00145 -0.00021 -0.00166 -0.01984 D11 -1.94621 0.00000 -0.00153 -0.00008 -0.00160 -1.94781 D12 1.88817 0.00001 -0.00155 -0.00004 -0.00159 1.88658 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.003856 0.000006 NO RMS Displacement 0.001804 0.000004 NO Predicted change in Energy=-8.423330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914432 2.539319 0.028713 2 17 0 1.408446 0.216892 0.028990 3 13 0 1.504794 2.636056 0.004740 4 13 0 -1.010785 0.120149 0.005070 5 35 0 -1.826000 -0.694976 2.035797 6 35 0 2.319978 3.451661 2.035291 7 17 0 2.191039 3.322263 -1.947035 8 17 0 -1.696997 -0.566515 -1.946559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284727 0.000000 3 Al 2.421278 2.421203 0.000000 4 Al 2.421204 2.421282 3.557798 0.000000 5 Br 3.914078 3.914130 5.129829 2.335135 0.000000 6 Br 3.914094 3.914060 2.335139 5.129791 5.863764 7 Cl 3.763048 3.763037 2.179734 4.931118 6.938138 8 Cl 3.763018 3.763016 4.931074 2.179735 3.986515 6 7 8 6 Br 0.000000 7 Cl 3.986513 0.000000 8 Cl 6.938079 5.499037 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 0.443123 1.642363 2 17 0 0.000034 0.443143 -1.642364 3 13 0 1.778905 0.467078 -0.000027 4 13 0 -1.778893 0.467081 0.000029 5 35 0 -2.931907 -1.563539 0.000002 6 35 0 2.931857 -1.563580 -0.000007 7 17 0 2.749557 2.418763 0.000043 8 17 0 -2.749480 2.418800 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014254 0.2251248 0.1757550 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 139.8273709796 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728550831 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000067 0.000003778 0.000028871 2 17 -0.000000467 -0.000003787 0.000029142 3 13 -0.000002252 0.000001213 -0.000039476 4 13 0.000002924 -0.000001123 -0.000041365 5 35 0.000003309 0.000003062 0.000004701 6 35 -0.000003071 -0.000002958 0.000004292 7 17 0.000007730 0.000007581 0.000006752 8 17 -0.000008104 -0.000007767 0.000007084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041365 RMS 0.000015021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025443 RMS 0.000013048 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 7 8 9 10 11 12 13 14 15 16 17 DE= -1.31D-07 DEPred=-8.42D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.65D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00269 0.05129 0.06865 0.08882 0.10568 Eigenvalues --- 0.12402 0.13776 0.16757 0.17088 0.17392 Eigenvalues --- 0.17392 0.17449 0.17450 0.18905 0.20737 Eigenvalues --- 2.57981 2.60309 2.84071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.68978830D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.12247 -1.28065 0.88146 -3.75153 3.02825 Iteration 1 RMS(Cart)= 0.00029414 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57555 0.00000 0.00001 0.00003 0.00004 4.57559 R2 4.57541 0.00000 0.00001 0.00003 0.00004 4.57545 R3 4.57541 0.00000 0.00001 0.00003 0.00004 4.57545 R4 4.57556 0.00000 0.00000 0.00003 0.00004 4.57560 R5 4.41277 0.00000 0.00001 0.00002 0.00003 4.41281 R6 4.11910 0.00000 -0.00023 0.00015 -0.00008 4.11902 R7 4.41277 0.00000 0.00001 0.00003 0.00004 4.41281 R8 4.11910 0.00000 -0.00023 0.00015 -0.00009 4.11902 A1 1.65046 0.00000 -0.00001 0.00003 0.00003 1.65049 A2 1.65046 0.00000 -0.00001 0.00003 0.00003 1.65049 A3 1.49093 0.00000 -0.00001 -0.00003 -0.00004 1.49089 A4 1.93279 -0.00002 -0.00019 -0.00003 -0.00023 1.93257 A5 1.91347 0.00002 0.00024 0.00007 0.00031 1.91378 A6 1.93282 -0.00002 -0.00019 -0.00003 -0.00022 1.93259 A7 1.91351 0.00002 0.00023 0.00007 0.00030 1.91381 A8 2.16369 -0.00001 -0.00005 -0.00004 -0.00009 2.16360 A9 1.49093 0.00000 -0.00001 -0.00003 -0.00004 1.49089 A10 1.93283 -0.00002 -0.00020 -0.00003 -0.00023 1.93260 A11 1.91349 0.00002 0.00024 0.00007 0.00031 1.91380 A12 1.93282 -0.00002 -0.00020 -0.00004 -0.00024 1.93258 A13 1.91344 0.00003 0.00024 0.00008 0.00032 1.91376 A14 2.16369 -0.00001 -0.00005 -0.00004 -0.00009 2.16360 D1 -0.01984 -0.00002 -0.00053 -0.00006 -0.00059 -0.02043 D2 -1.94779 0.00000 -0.00030 -0.00002 -0.00032 -1.94811 D3 1.88660 0.00001 -0.00028 0.00001 -0.00027 1.88633 D4 0.01984 0.00002 0.00053 0.00006 0.00059 0.02043 D5 1.94780 0.00000 0.00029 0.00001 0.00030 1.94811 D6 -1.88653 -0.00001 0.00026 -0.00001 0.00025 -1.88627 D7 0.01984 0.00002 0.00053 0.00006 0.00059 0.02043 D8 1.94777 0.00000 0.00030 0.00001 0.00032 1.94809 D9 -1.88656 -0.00001 0.00027 -0.00001 0.00026 -1.88629 D10 -0.01984 -0.00002 -0.00053 -0.00006 -0.00059 -0.02043 D11 -1.94781 0.00000 -0.00030 -0.00001 -0.00031 -1.94812 D12 1.88658 0.00001 -0.00027 0.00001 -0.00026 1.88632 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.000997 0.000006 NO RMS Displacement 0.000294 0.000004 NO Predicted change in Energy=-1.931580D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914415 2.539304 0.029236 2 17 0 1.408429 0.216908 0.029517 3 13 0 1.504821 2.636084 0.004561 4 13 0 -1.010811 0.120121 0.004877 5 35 0 -1.826099 -0.695090 2.035564 6 35 0 2.320087 3.451783 2.035062 7 17 0 2.191107 3.322318 -1.947140 8 17 0 -1.697075 -0.566577 -1.946670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284681 0.000000 3 Al 2.421297 2.421225 0.000000 4 Al 2.421225 2.421301 3.557876 0.000000 5 Br 3.913799 3.913839 5.129983 2.335156 0.000000 6 Br 3.913817 3.913789 2.335157 5.129962 5.864079 7 Cl 3.763436 3.763420 2.179689 4.931199 6.938260 8 Cl 3.763411 3.763419 4.931175 2.179690 3.986396 6 7 8 6 Br 0.000000 7 Cl 3.986394 0.000000 8 Cl 6.938228 5.499225 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 0.442560 1.642340 2 17 0 0.000028 0.442572 -1.642341 3 13 0 1.778941 0.467223 -0.000029 4 13 0 -1.778935 0.467225 0.000030 5 35 0 -2.932053 -1.563359 -0.000002 6 35 0 2.932026 -1.563381 0.000000 7 17 0 2.749634 2.418837 0.000028 8 17 0 -2.749591 2.418859 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014769 0.2251063 0.1757494 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 139.8260781099 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728551310 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001006 0.000002581 0.000006123 2 17 -0.000001465 -0.000002637 0.000006282 3 13 -0.000005528 -0.000002104 -0.000002860 4 13 0.000005947 0.000002127 -0.000003697 5 35 0.000000752 0.000000607 0.000002189 6 35 -0.000000520 -0.000000472 0.000002193 7 17 0.000004162 0.000004056 -0.000005222 8 17 -0.000004353 -0.000004158 -0.000005010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000003673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007263 RMS 0.000003619 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 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.79D-08 DEPred=-1.93D-08 R= 2.48D+00 Trust test= 2.48D+00 RLast= 1.64D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00266 0.04979 0.05843 0.07035 0.08882 Eigenvalues --- 0.12461 0.12945 0.16758 0.17088 0.17392 Eigenvalues --- 0.17393 0.17448 0.17449 0.18370 0.20737 Eigenvalues --- 2.57980 2.60310 2.84049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.51035 -0.84238 0.35306 -0.02803 0.00701 Iteration 1 RMS(Cart)= 0.00019968 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57559 0.00000 0.00001 -0.00001 0.00000 4.57559 R2 4.57545 0.00000 0.00001 -0.00001 0.00000 4.57545 R3 4.57545 0.00000 0.00001 -0.00001 0.00000 4.57545 R4 4.57560 0.00000 0.00001 -0.00001 0.00000 4.57559 R5 4.41281 0.00000 0.00002 0.00000 0.00003 4.41283 R6 4.11902 0.00001 0.00003 0.00001 0.00004 4.11905 R7 4.41281 0.00000 0.00003 0.00000 0.00003 4.41283 R8 4.11902 0.00001 0.00003 0.00001 0.00004 4.11905 A1 1.65049 0.00000 -0.00001 0.00001 -0.00001 1.65049 A2 1.65049 0.00000 -0.00001 0.00001 -0.00001 1.65049 A3 1.49089 0.00000 0.00001 -0.00001 0.00001 1.49090 A4 1.93257 0.00000 -0.00008 -0.00001 -0.00008 1.93248 A5 1.91378 0.00001 0.00010 0.00000 0.00010 1.91388 A6 1.93259 0.00000 -0.00008 -0.00001 -0.00008 1.93251 A7 1.91381 0.00001 0.00010 0.00000 0.00010 1.91391 A8 2.16360 0.00000 -0.00004 0.00001 -0.00002 2.16357 A9 1.49089 0.00000 0.00001 -0.00001 0.00001 1.49090 A10 1.93260 -0.00001 -0.00008 -0.00001 -0.00009 1.93251 A11 1.91380 0.00001 0.00010 0.00000 0.00010 1.91390 A12 1.93258 -0.00001 -0.00008 -0.00001 -0.00009 1.93249 A13 1.91376 0.00001 0.00011 0.00000 0.00011 1.91387 A14 2.16360 0.00000 -0.00004 0.00001 -0.00002 2.16358 D1 -0.02043 0.00000 0.00002 0.00000 0.00001 -0.02042 D2 -1.94811 0.00000 0.00010 0.00000 0.00010 -1.94801 D3 1.88633 0.00000 0.00013 -0.00001 0.00012 1.88645 D4 0.02043 0.00000 -0.00002 0.00000 -0.00001 0.02042 D5 1.94811 0.00000 -0.00011 -0.00001 -0.00011 1.94799 D6 -1.88627 0.00000 -0.00014 0.00001 -0.00013 -1.88641 D7 0.02043 0.00000 -0.00002 0.00000 -0.00001 0.02042 D8 1.94809 0.00000 -0.00010 0.00000 -0.00011 1.94798 D9 -1.88629 0.00000 -0.00013 0.00001 -0.00012 -1.88642 D10 -0.02043 0.00000 0.00002 0.00000 0.00001 -0.02042 D11 -1.94812 0.00000 0.00010 0.00000 0.00011 -1.94802 D12 1.88632 0.00000 0.00014 -0.00001 0.00013 1.88644 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000200 0.000004 NO Predicted change in Energy=-2.752590D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914419 2.539308 0.029149 2 17 0 1.408433 0.216904 0.029433 3 13 0 1.504817 2.636081 0.004494 4 13 0 -1.010807 0.120124 0.004804 5 35 0 -1.825905 -0.694903 2.035656 6 35 0 2.319898 3.451600 2.035157 7 17 0 2.191325 3.322528 -1.947077 8 17 0 -1.697298 -0.566792 -1.946609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284691 0.000000 3 Al 2.421296 2.421225 0.000000 4 Al 2.421225 2.421300 3.557865 0.000000 5 Br 3.913693 3.913727 5.129793 2.335169 0.000000 6 Br 3.913713 3.913688 2.335171 5.129782 5.863545 7 Cl 3.763581 3.763564 2.179709 4.931417 6.938303 8 Cl 3.763558 3.763573 4.931403 2.179709 3.986400 6 7 8 6 Br 0.000000 7 Cl 3.986399 0.000000 8 Cl 6.938285 5.499836 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 0.442672 1.642345 2 17 0 0.000025 0.442680 -1.642347 3 13 0 1.778934 0.467318 -0.000030 4 13 0 -1.778931 0.467319 0.000030 5 35 0 -2.931780 -1.563433 -0.000005 6 35 0 2.931765 -1.563446 0.000004 7 17 0 2.749930 2.418804 0.000021 8 17 0 -2.749906 2.418815 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014600 0.2251192 0.1757554 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 139.8253099400 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728551341 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001523 0.000002024 -0.000000045 2 17 -0.000001964 -0.000002061 0.000000055 3 13 -0.000001605 0.000001765 0.000000589 4 13 0.000002115 -0.000001648 -0.000000107 5 35 0.000000037 -0.000000049 0.000000200 6 35 0.000000009 0.000000029 -0.000000035 7 17 0.000000112 0.000000035 -0.000000380 8 17 -0.000000227 -0.000000095 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001934 RMS 0.000000645 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 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.16D-09 DEPred=-2.75D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.31D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00256 0.04801 0.05826 0.06922 0.08883 Eigenvalues --- 0.12323 0.12665 0.16751 0.17088 0.17166 Eigenvalues --- 0.17393 0.17402 0.17448 0.17452 0.20737 Eigenvalues --- 2.57979 2.60309 2.83839 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: 0.99468 0.01826 -0.02731 0.01533 -0.00097 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57559 0.00000 0.00000 0.00000 0.00000 4.57559 R2 4.57545 0.00000 0.00000 0.00000 0.00000 4.57545 R3 4.57545 0.00000 0.00000 0.00000 0.00000 4.57545 R4 4.57559 0.00000 0.00000 0.00000 0.00000 4.57559 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11905 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11905 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A5 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A6 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A7 1.91391 0.00000 0.00000 0.00000 0.00000 1.91391 A8 2.16357 0.00000 0.00000 0.00000 0.00000 2.16357 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A11 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D2 -1.94801 0.00000 0.00000 0.00000 0.00000 -1.94801 D3 1.88645 0.00000 0.00001 0.00000 0.00000 1.88645 D4 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D5 1.94799 0.00000 0.00000 0.00000 -0.00001 1.94799 D6 -1.88641 0.00000 -0.00001 0.00000 -0.00001 -1.88641 D7 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D8 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 D9 -1.88642 0.00000 -0.00001 0.00000 0.00000 -1.88642 D10 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D11 -1.94802 0.00000 0.00000 0.00000 0.00000 -1.94801 D12 1.88644 0.00000 0.00001 0.00000 0.00000 1.88645 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.176079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914420 2.539309 0.029143 2 17 0 1.408433 0.216903 0.029428 3 13 0 1.504817 2.636081 0.004494 4 13 0 -1.010807 0.120124 0.004802 5 35 0 -1.825897 -0.694898 2.035660 6 35 0 2.319892 3.451595 2.035162 7 17 0 2.191330 3.322532 -1.947075 8 17 0 -1.697305 -0.566796 -1.946607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421296 2.421226 0.000000 4 Al 2.421226 2.421300 3.557864 0.000000 5 Br 3.913694 3.913725 5.129787 2.335170 0.000000 6 Br 3.913713 3.913689 2.335171 5.129777 5.863529 7 Cl 3.763583 3.763565 2.179710 4.931422 6.938303 8 Cl 3.763561 3.763577 4.931410 2.179710 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986401 0.000000 8 Cl 6.938287 5.499851 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 0.442679 1.642346 2 17 0 0.000024 0.442686 -1.642348 3 13 0 1.778933 0.467319 -0.000030 4 13 0 -1.778931 0.467320 0.000030 5 35 0 -2.931771 -1.563438 -0.000006 6 35 0 2.931758 -1.563449 0.000005 7 17 0 2.749936 2.418804 0.000018 8 17 0 -2.749915 2.418814 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014590 0.2251197 0.1757555 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 139.8252699662 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 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) = -90.4728551342 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001664 0.000001842 -0.000000065 2 17 -0.000002106 -0.000001887 0.000000018 3 13 -0.000001551 0.000001786 0.000000274 4 13 0.000001990 -0.000001739 -0.000000162 5 35 0.000000072 0.000000005 0.000000004 6 35 0.000000030 0.000000044 -0.000000030 7 17 -0.000000006 -0.000000072 -0.000000067 8 17 -0.000000092 0.000000022 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000001058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002018 RMS 0.000000628 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 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -1.13D-11 DEPred=-5.18D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.70D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00255 0.04886 0.05798 0.06873 0.08883 Eigenvalues --- 0.11786 0.12585 0.16225 0.16830 0.17088 Eigenvalues --- 0.17393 0.17409 0.17448 0.17458 0.20737 Eigenvalues --- 2.57978 2.60307 2.83361 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: 1.17704 -0.17226 -0.00774 0.00478 -0.00182 Iteration 1 RMS(Cart)= 0.00000143 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 4.57559 0.00000 0.00000 0.00000 0.00000 4.57559 R2 4.57545 0.00000 0.00000 0.00000 0.00000 4.57546 R3 4.57545 0.00000 0.00000 0.00000 0.00000 4.57545 R4 4.57559 0.00000 0.00000 0.00000 0.00000 4.57559 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A5 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A6 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A7 1.91391 0.00000 0.00000 0.00000 0.00000 1.91391 A8 2.16357 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A11 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D2 -1.94801 0.00000 0.00000 0.00000 0.00000 -1.94801 D3 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 D4 0.02041 0.00000 0.00000 0.00000 0.00000 0.02042 D5 1.94799 0.00000 0.00000 0.00000 0.00000 1.94799 D6 -1.88641 0.00000 0.00000 0.00000 0.00000 -1.88641 D7 0.02041 0.00000 0.00000 0.00000 0.00000 0.02042 D8 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 D9 -1.88642 0.00000 0.00000 0.00000 0.00000 -1.88642 D10 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D11 -1.94801 0.00000 0.00000 0.00000 0.00000 -1.94801 D12 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 Item Value Threshold Converged? Maximum Force 0.000002 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=-2.895711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914419 2.539309 0.029144 2 17 0 1.408433 0.216903 0.029429 3 13 0 1.504816 2.636081 0.004495 4 13 0 -1.010807 0.120124 0.004801 5 35 0 -1.825896 -0.694899 2.035660 6 35 0 2.319893 3.451597 2.035162 7 17 0 2.191330 3.322530 -1.947075 8 17 0 -1.697306 -0.566795 -1.946608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421296 2.421226 0.000000 4 Al 2.421227 2.421300 3.557864 0.000000 5 Br 3.913694 3.913723 5.129786 2.335170 0.000000 6 Br 3.913713 3.913690 2.335171 5.129779 5.863531 7 Cl 3.763583 3.763564 2.179710 4.931420 6.938301 8 Cl 3.763561 3.763578 4.931410 2.179711 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986401 0.000000 8 Cl 6.938289 5.499849 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 0.442679 1.642346 2 17 0 0.000023 0.442684 -1.642348 3 13 0 1.778933 0.467319 -0.000030 4 13 0 -1.778931 0.467320 0.000030 5 35 0 -2.931771 -1.563439 -0.000006 6 35 0 2.931760 -1.563447 0.000005 7 17 0 2.749932 2.418805 0.000016 8 17 0 -2.749916 2.418813 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014590 0.2251196 0.1757555 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 139.8252708042 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 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) = -90.4728551342 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001639 0.000001834 -0.000000056 2 17 -0.000002067 -0.000001874 0.000000010 3 13 -0.000001512 0.000001787 0.000000208 4 13 0.000001957 -0.000001728 -0.000000189 5 35 0.000000044 -0.000000005 0.000000033 6 35 0.000000016 0.000000023 -0.000000046 7 17 -0.000000012 -0.000000068 -0.000000018 8 17 -0.000000065 0.000000031 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000001046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001982 RMS 0.000000619 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 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -5.83D-12 DEPred=-2.90D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 4.28D-06 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00252 0.04819 0.05774 0.06879 0.08883 Eigenvalues --- 0.11771 0.12598 0.15647 0.16858 0.17088 Eigenvalues --- 0.17393 0.17421 0.17448 0.17476 0.20737 Eigenvalues --- 2.57974 2.60302 2.82302 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: 2.14899 -0.94193 -0.20790 0.00118 -0.00034 Iteration 1 RMS(Cart)= 0.00000340 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 4.57559 0.00000 0.00000 0.00000 0.00000 4.57558 R2 4.57546 0.00000 0.00000 0.00000 0.00000 4.57546 R3 4.57545 0.00000 0.00000 0.00000 0.00000 4.57546 R4 4.57559 0.00000 0.00000 0.00000 0.00000 4.57559 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A5 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A6 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A7 1.91391 0.00000 0.00000 0.00000 0.00000 1.91391 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A11 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02041 D2 -1.94801 0.00000 0.00000 0.00000 0.00000 -1.94801 D3 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 D4 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D5 1.94799 0.00000 0.00000 0.00000 0.00000 1.94798 D6 -1.88641 0.00000 0.00000 0.00000 0.00000 -1.88642 D7 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D8 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 D9 -1.88642 0.00000 0.00000 0.00000 0.00000 -1.88642 D10 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02041 D11 -1.94801 0.00000 0.00000 0.00000 0.00000 -1.94801 D12 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.878504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914419 2.539309 0.029141 2 17 0 1.408433 0.216902 0.029427 3 13 0 1.504816 2.636082 0.004496 4 13 0 -1.010806 0.120124 0.004800 5 35 0 -1.825891 -0.694898 2.035661 6 35 0 2.319890 3.451597 2.035164 7 17 0 2.191333 3.322529 -1.947073 8 17 0 -1.697311 -0.566796 -1.946607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421295 2.421227 0.000000 4 Al 2.421227 2.421299 3.557864 0.000000 5 Br 3.913694 3.913720 5.129782 2.335170 0.000000 6 Br 3.913713 3.913692 2.335171 5.129778 5.863524 7 Cl 3.763582 3.763563 2.179711 4.931420 6.938298 8 Cl 3.763561 3.763581 4.931415 2.179710 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986401 0.000000 8 Cl 6.938292 5.499855 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 -0.000018 0.442683 1.642346 2 17 0 0.000021 0.442686 -1.642348 3 13 0 1.778932 0.467320 -0.000030 4 13 0 -1.778932 0.467321 0.000030 5 35 0 -2.931765 -1.563442 -0.000007 6 35 0 2.931759 -1.563446 0.000007 7 17 0 2.749932 2.418806 0.000012 8 17 0 -2.749924 2.418811 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014588 0.2251198 0.1757556 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 139.8252695523 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 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) = -90.4728551342 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001605 0.000001789 -0.000000041 2 17 -0.000002012 -0.000001827 -0.000000004 3 13 -0.000001483 0.000001738 0.000000101 4 13 0.000001895 -0.000001699 -0.000000095 5 35 0.000000018 0.000000001 0.000000001 6 35 0.000000022 0.000000018 -0.000000021 7 17 -0.000000016 -0.000000055 0.000000009 8 17 -0.000000029 0.000000036 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001929 RMS 0.000000602 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 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -1.49D-11 DEPred=-3.88D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 1.02D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00252 0.04774 0.05753 0.06867 0.08883 Eigenvalues --- 0.11831 0.12600 0.15131 0.16918 0.17089 Eigenvalues --- 0.17393 0.17431 0.17448 0.17537 0.20737 Eigenvalues --- 2.57961 2.60288 2.79329 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: 1.74447 0.75965 -1.55300 0.04865 0.00023 Iteration 1 RMS(Cart)= 0.00000321 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 4.57558 0.00000 0.00000 0.00000 0.00000 4.57558 R2 4.57546 0.00000 0.00000 0.00000 0.00000 4.57546 R3 4.57546 0.00000 0.00000 0.00000 0.00000 4.57546 R4 4.57559 0.00000 0.00000 0.00000 0.00000 4.57559 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A5 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A6 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A7 1.91391 0.00000 0.00000 0.00000 0.00000 1.91390 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A11 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93248 A13 1.91387 0.00000 0.00000 0.00000 0.00000 1.91388 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D2 -1.94801 0.00000 0.00000 0.00000 0.00000 -1.94801 D3 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 D4 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D5 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 D6 -1.88642 0.00000 0.00000 0.00000 0.00000 -1.88642 D7 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D8 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 D9 -1.88642 0.00000 0.00000 0.00000 0.00000 -1.88642 D10 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D11 -1.94801 0.00000 0.00000 0.00000 0.00000 -1.94801 D12 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.163357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914419 2.539310 0.029140 2 17 0 1.408432 0.216902 0.029429 3 13 0 1.504815 2.636083 0.004498 4 13 0 -1.010805 0.120123 0.004798 5 35 0 -1.825887 -0.694900 2.035660 6 35 0 2.319890 3.451601 2.035164 7 17 0 2.191334 3.322525 -1.947072 8 17 0 -1.697315 -0.566794 -1.946608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421294 2.421229 0.000000 4 Al 2.421229 2.421297 3.557864 0.000000 5 Br 3.913695 3.913715 5.129779 2.335171 0.000000 6 Br 3.913714 3.913695 2.335170 5.129782 5.863526 7 Cl 3.763581 3.763560 2.179711 4.931416 6.938294 8 Cl 3.763561 3.763584 4.931417 2.179710 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986401 0.000000 8 Cl 6.938296 5.499854 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 -0.000018 0.442684 1.642346 2 17 0 0.000018 0.442684 -1.642348 3 13 0 1.778931 0.467320 -0.000029 4 13 0 -1.778933 0.467320 0.000030 5 35 0 -2.931762 -1.563445 -0.000009 6 35 0 2.931764 -1.563443 0.000009 7 17 0 2.749925 2.418809 0.000006 8 17 0 -2.749929 2.418808 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014588 0.2251198 0.1757556 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 139.8252693494 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728551342 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001545 0.000001708 -0.000000019 2 17 -0.000001908 -0.000001748 -0.000000027 3 13 -0.000001420 0.000001671 -0.000000138 4 13 0.000001781 -0.000001639 0.000000059 5 35 -0.000000016 0.000000012 -0.000000029 6 35 0.000000027 0.000000004 0.000000046 7 17 -0.000000023 -0.000000040 0.000000088 8 17 0.000000015 0.000000032 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001827 RMS 0.000000574 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 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= -1.84D-11 DEPred=-3.16D-11 R= 5.83D-01 Trust test= 5.83D-01 RLast= 1.09D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00258 0.02895 0.04801 0.05843 0.06926 Eigenvalues --- 0.08986 0.12141 0.12627 0.16793 0.17082 Eigenvalues --- 0.17211 0.17393 0.17446 0.17742 0.20729 Eigenvalues --- 0.62654 2.58069 2.60406 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: 3.98277 -0.41461 -1.08876 -1.55671 0.07730 Iteration 1 RMS(Cart)= 0.00001631 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 4.57558 0.00000 -0.00001 0.00000 -0.00001 4.57557 R2 4.57546 0.00000 0.00001 0.00000 0.00002 4.57548 R3 4.57546 0.00000 0.00001 0.00000 0.00002 4.57548 R4 4.57559 0.00000 -0.00002 0.00000 -0.00002 4.57557 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11906 0.00000 0.00000 0.00000 0.00000 4.11905 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93248 0.00000 0.00001 0.00000 0.00001 1.93249 A5 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A6 1.93251 0.00000 0.00001 0.00000 0.00001 1.93252 A7 1.91390 0.00000 -0.00002 0.00000 -0.00002 1.91389 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A11 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A12 1.93248 0.00000 -0.00001 0.00000 -0.00001 1.93247 A13 1.91388 0.00000 0.00002 0.00000 0.00002 1.91390 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D2 -1.94801 0.00000 -0.00001 0.00000 -0.00001 -1.94802 D3 1.88645 0.00000 -0.00001 0.00000 -0.00001 1.88643 D4 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D5 1.94798 0.00000 -0.00002 0.00000 -0.00002 1.94796 D6 -1.88642 0.00000 -0.00002 0.00000 -0.00002 -1.88645 D7 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D8 1.94798 0.00000 0.00001 0.00000 0.00001 1.94799 D9 -1.88642 0.00000 0.00000 0.00000 0.00000 -1.88642 D10 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D11 -1.94801 0.00000 0.00001 0.00000 0.00001 -1.94800 D12 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.495220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914416 2.539314 0.029132 2 17 0 1.408428 0.216898 0.029430 3 13 0 1.504810 2.636088 0.004509 4 13 0 -1.010799 0.120118 0.004787 5 35 0 -1.825863 -0.694903 2.035658 6 35 0 2.319884 3.451617 2.035170 7 17 0 2.191342 3.322506 -1.947067 8 17 0 -1.697341 -0.566789 -1.946612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284695 0.000000 3 Al 2.421287 2.421237 0.000000 4 Al 2.421238 2.421288 3.557864 0.000000 5 Br 3.913699 3.913690 5.129762 2.335171 0.000000 6 Br 3.913717 3.913713 2.335170 5.129794 5.863518 7 Cl 3.763574 3.763548 2.179712 4.931403 6.938271 8 Cl 3.763564 3.763603 4.931436 2.179710 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986403 0.000000 8 Cl 6.938319 5.499861 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 0.442696 1.642347 2 17 0 0.000004 0.442679 -1.642348 3 13 0 1.778926 0.467322 -0.000027 4 13 0 -1.778938 0.467320 0.000027 5 35 0 -2.931739 -1.563462 -0.000017 6 35 0 2.931779 -1.563429 0.000021 7 17 0 2.749899 2.418823 -0.000026 8 17 0 -2.749962 2.418793 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014583 0.2251200 0.1757557 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 139.8252569582 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000004 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) = -90.4728551343 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001268 0.000001209 0.000000103 2 17 -0.000001397 -0.000001233 -0.000000134 3 13 -0.000001115 0.000001233 -0.000000710 4 13 0.000001244 -0.000001231 0.000000638 5 35 -0.000000230 0.000000032 -0.000000126 6 35 -0.000000054 -0.000000168 0.000000031 7 17 0.000000019 0.000000120 0.000000231 8 17 0.000000265 0.000000038 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001332 RMS 0.000000483 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.68D-11 DEPred=-4.50D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.65D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00252 0.02639 0.04799 0.05761 0.06899 Eigenvalues --- 0.09007 0.11833 0.12610 0.16429 0.17088 Eigenvalues --- 0.17192 0.17393 0.17446 0.18112 0.20728 Eigenvalues --- 0.52508 2.58077 2.60411 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: 1.75158 0.06094 -4.27381 0.12713 3.33416 Iteration 1 RMS(Cart)= 0.00000517 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 4.57557 0.00000 0.00000 0.00000 -0.00001 4.57556 R2 4.57548 0.00000 0.00001 0.00000 0.00001 4.57548 R3 4.57548 0.00000 0.00001 0.00000 0.00001 4.57548 R4 4.57557 0.00000 -0.00001 0.00000 -0.00001 4.57556 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41284 R8 4.11905 0.00000 0.00000 0.00000 0.00000 4.11905 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A5 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A6 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A7 1.91389 0.00000 0.00000 0.00000 0.00000 1.91388 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A11 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A12 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A13 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02042 D2 -1.94802 0.00000 -0.00001 0.00000 0.00000 -1.94802 D3 1.88643 0.00000 -0.00001 0.00000 -0.00001 1.88643 D4 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D5 1.94796 0.00000 0.00000 0.00000 0.00000 1.94797 D6 -1.88645 0.00000 0.00000 0.00000 0.00000 -1.88645 D7 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D8 1.94799 0.00000 0.00001 0.00000 0.00001 1.94799 D9 -1.88642 0.00000 0.00000 0.00000 0.00000 -1.88642 D10 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02042 D11 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D12 1.88645 0.00000 -0.00001 0.00000 -0.00001 1.88644 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.598885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914415 2.539316 0.029136 2 17 0 1.408426 0.216897 0.029435 3 13 0 1.504807 2.636091 0.004510 4 13 0 -1.010796 0.120115 0.004786 5 35 0 -1.825864 -0.694908 2.035655 6 35 0 2.319887 3.451622 2.035168 7 17 0 2.191340 3.322499 -1.947068 8 17 0 -1.697341 -0.566783 -1.946614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421282 2.421242 0.000000 4 Al 2.421242 2.421283 3.557864 0.000000 5 Br 3.913702 3.913685 5.129763 2.335172 0.000000 6 Br 3.913717 3.913716 2.335170 5.129800 5.863528 7 Cl 3.763572 3.763547 2.179711 4.931397 6.938268 8 Cl 3.763564 3.763604 4.931435 2.179710 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986403 0.000000 8 Cl 6.938321 5.499851 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 0.442693 1.642347 2 17 0 -0.000001 0.442673 -1.642348 3 13 0 1.778926 0.467321 -0.000024 4 13 0 -1.778938 0.467319 0.000023 5 35 0 -2.931742 -1.563462 -0.000017 6 35 0 2.931786 -1.563425 0.000022 7 17 0 2.749891 2.418826 -0.000032 8 17 0 -2.749960 2.418793 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014587 0.2251198 0.1757556 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 139.8252629669 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 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) = -90.4728551343 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001049 0.000001003 0.000000118 2 17 -0.000001079 -0.000001022 -0.000000158 3 13 -0.000000957 0.000000987 -0.000000735 4 13 0.000000928 -0.000001041 0.000000707 5 35 -0.000000242 0.000000054 -0.000000173 6 35 -0.000000058 -0.000000185 0.000000050 7 17 0.000000049 0.000000173 0.000000190 8 17 0.000000308 0.000000032 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001079 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001036 RMS 0.000000431 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -3.09D-11 DEPred=-5.60D-12 R= 5.51D+00 Trust test= 5.51D+00 RLast= 2.29D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00254 0.02547 0.04790 0.05793 0.06863 Eigenvalues --- 0.09009 0.11627 0.12613 0.15816 0.17095 Eigenvalues --- 0.17179 0.17394 0.17446 0.18536 0.20728 Eigenvalues --- 0.47214 2.58090 2.60422 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: 4.98535 -4.73725 -2.85623 7.93747 -4.32934 Iteration 1 RMS(Cart)= 0.00000839 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 4.57556 0.00000 -0.00002 0.00000 -0.00002 4.57554 R2 4.57548 0.00000 0.00002 0.00000 0.00002 4.57550 R3 4.57548 0.00000 0.00002 0.00000 0.00002 4.57550 R4 4.57556 0.00000 -0.00002 0.00000 -0.00002 4.57554 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41284 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11905 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93249 0.00000 0.00000 0.00000 0.00000 1.93250 A5 1.91388 0.00000 0.00001 0.00000 0.00001 1.91388 A6 1.93252 0.00000 -0.00001 0.00000 -0.00001 1.93251 A7 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93251 0.00000 0.00000 0.00000 0.00000 1.93250 A11 1.91390 0.00000 -0.00001 0.00000 -0.00001 1.91389 A12 1.93247 0.00000 0.00001 0.00000 0.00001 1.93248 A13 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D2 -1.94802 0.00000 0.00001 0.00000 0.00001 -1.94801 D3 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 D4 0.02041 0.00000 0.00000 0.00000 0.00000 0.02042 D5 1.94797 0.00000 0.00001 0.00000 0.00001 1.94798 D6 -1.88645 0.00000 0.00001 0.00000 0.00000 -1.88644 D7 0.02041 0.00000 0.00000 0.00000 0.00000 0.02042 D8 1.94799 0.00000 0.00000 0.00000 0.00000 1.94800 D9 -1.88642 0.00000 0.00000 0.00000 0.00000 -1.88642 D10 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D11 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D12 1.88644 0.00000 -0.00001 0.00000 -0.00001 1.88643 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.661051D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914412 2.539319 0.029139 2 17 0 1.408421 0.216893 0.029436 3 13 0 1.504801 2.636098 0.004506 4 13 0 -1.010789 0.120108 0.004791 5 35 0 -1.825876 -0.694908 2.035655 6 35 0 2.319891 3.451616 2.035165 7 17 0 2.191338 3.322504 -1.947072 8 17 0 -1.697331 -0.566782 -1.946613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421273 2.421252 0.000000 4 Al 2.421253 2.421271 3.557864 0.000000 5 Br 3.913706 3.913691 5.129773 2.335171 0.000000 6 Br 3.913712 3.913714 2.335169 5.129794 5.863535 7 Cl 3.763571 3.763556 2.179712 4.931402 6.938279 8 Cl 3.763565 3.763591 4.931425 2.179710 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986402 0.000000 8 Cl 6.938310 5.499845 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 -0.000005 0.442688 1.642347 2 17 0 -0.000003 0.442673 -1.642347 3 13 0 1.778929 0.467319 -0.000014 4 13 0 -1.778935 0.467318 0.000012 5 35 0 -2.931754 -1.563453 -0.000011 6 35 0 2.931781 -1.563431 0.000015 7 17 0 2.749902 2.418820 -0.000024 8 17 0 -2.749943 2.418800 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014591 0.2251196 0.1757555 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 139.8252704346 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728551344 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000614 0.000000466 0.000000117 2 17 -0.000000369 -0.000000504 -0.000000089 3 13 -0.000000567 0.000000515 -0.000000748 4 13 0.000000245 -0.000000513 0.000000433 5 35 -0.000000132 0.000000068 -0.000000126 6 35 0.000000019 -0.000000080 0.000000172 7 17 -0.000000015 0.000000063 0.000000252 8 17 0.000000204 -0.000000015 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000748 RMS 0.000000344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000240 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -8.22D-11 DEPred=-2.66D-10 R= 3.09D-01 Trust test= 3.09D-01 RLast= 4.74D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 0 Eigenvalues --- 0.00253 0.02329 0.04783 0.05771 0.06652 Eigenvalues --- 0.06896 0.09084 0.11709 0.12646 0.16014 Eigenvalues --- 0.17120 0.17247 0.17402 0.17450 0.20646 Eigenvalues --- 0.20882 2.58066 2.60394 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: 1.89927 -0.37095 -0.08267 -4.80336 4.35772 Iteration 1 RMS(Cart)= 0.00001187 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 -0.00002 0.00000 -0.00002 4.57553 R2 4.57550 0.00000 0.00002 0.00000 0.00002 4.57552 R3 4.57550 0.00000 0.00002 0.00000 0.00002 4.57552 R4 4.57554 0.00000 -0.00002 0.00000 -0.00002 4.57552 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A5 1.91388 0.00000 0.00001 0.00000 0.00001 1.91389 A6 1.93251 0.00000 -0.00001 0.00000 -0.00001 1.93250 A7 1.91388 0.00000 0.00000 0.00000 0.00001 1.91389 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A11 1.91389 0.00000 -0.00001 0.00000 0.00000 1.91389 A12 1.93248 0.00000 0.00002 0.00000 0.00002 1.93250 A13 1.91390 0.00000 -0.00001 0.00000 -0.00001 1.91389 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D2 -1.94801 0.00000 0.00001 0.00000 0.00001 -1.94800 D3 1.88643 0.00000 0.00001 0.00000 0.00001 1.88643 D4 0.02042 0.00000 0.00000 0.00000 0.00000 0.02042 D5 1.94798 0.00000 0.00002 0.00000 0.00002 1.94800 D6 -1.88644 0.00000 0.00001 0.00000 0.00001 -1.88643 D7 0.02042 0.00000 0.00000 0.00000 0.00000 0.02042 D8 1.94800 0.00000 0.00000 0.00000 0.00000 1.94800 D9 -1.88642 0.00000 -0.00001 0.00000 -0.00001 -1.88643 D10 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D11 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D12 1.88643 0.00000 -0.00001 0.00000 0.00000 1.88643 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.757808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914409 2.539322 0.029142 2 17 0 1.408418 0.216890 0.029433 3 13 0 1.504795 2.636105 0.004498 4 13 0 -1.010782 0.120102 0.004799 5 35 0 -1.825893 -0.694903 2.035657 6 35 0 2.319895 3.451602 2.035162 7 17 0 2.191336 3.322517 -1.947075 8 17 0 -1.697316 -0.566785 -1.946609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421264 2.421262 0.000000 4 Al 2.421262 2.421261 3.557864 0.000000 5 Br 3.913708 3.913702 5.129785 2.335170 0.000000 6 Br 3.913705 3.913706 2.335170 5.129783 5.863536 7 Cl 3.763573 3.763570 2.179711 4.931414 6.938296 8 Cl 3.763567 3.763572 4.931413 2.179710 3.986401 6 7 8 6 Br 0.000000 7 Cl 3.986402 0.000000 8 Cl 6.938293 5.499844 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 0.000000 0.442682 1.642348 2 17 0 -0.000001 0.442678 -1.642346 3 13 0 1.778933 0.467318 -0.000002 4 13 0 -1.778931 0.467319 0.000001 5 35 0 -2.931769 -1.563441 -0.000002 6 35 0 2.931767 -1.563443 0.000003 7 17 0 2.749923 2.418809 -0.000007 8 17 0 -2.749921 2.418810 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014592 0.2251195 0.1757555 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 139.8252767842 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728551344 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000216 0.000000027 0.000000043 2 17 0.000000214 -0.000000043 -0.000000014 3 13 -0.000000228 0.000000053 -0.000000204 4 13 -0.000000229 -0.000000015 -0.000000047 5 35 -0.000000006 0.000000034 0.000000010 6 35 0.000000053 0.000000025 0.000000104 7 17 -0.000000041 -0.000000035 0.000000108 8 17 0.000000021 -0.000000046 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000229 RMS 0.000000108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000066 Search for a local minimum. Step number 27 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.02D-11 DEPred=-2.76D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.88D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.00252 0.02428 0.03778 0.04790 0.06107 Eigenvalues --- 0.06865 0.09046 0.11837 0.12625 0.15364 Eigenvalues --- 0.17102 0.17230 0.17401 0.17449 0.20628 Eigenvalues --- 0.20856 2.58053 2.60394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.59312 -1.14033 0.31072 0.42472 -0.18824 Iteration 1 RMS(Cart)= 0.00000330 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 0.00000 0.00000 0.00000 4.57553 R2 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R3 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R4 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A5 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A6 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A7 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A11 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02041 D2 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D3 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 D4 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D5 1.94800 0.00000 0.00000 0.00000 0.00000 1.94800 D6 -1.88643 0.00000 0.00000 0.00000 0.00000 -1.88643 D7 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D8 1.94800 0.00000 0.00000 0.00000 0.00000 1.94799 D9 -1.88643 0.00000 0.00000 0.00000 0.00000 -1.88643 D10 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02041 D11 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D12 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.440770D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914409 2.539322 0.029140 2 17 0 1.408418 0.216890 0.029429 3 13 0 1.504794 2.636105 0.004497 4 13 0 -1.010782 0.120101 0.004799 5 35 0 -1.825891 -0.694899 2.035659 6 35 0 2.319893 3.451598 2.035164 7 17 0 2.191338 3.322521 -1.947073 8 17 0 -1.697317 -0.566789 -1.946608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421264 2.421262 0.000000 4 Al 2.421262 2.421261 3.557864 0.000000 5 Br 3.913707 3.913703 5.129783 2.335171 0.000000 6 Br 3.913705 3.913705 2.335170 5.129780 5.863528 7 Cl 3.763573 3.763571 2.179710 4.931417 6.938296 8 Cl 3.763569 3.763571 4.931415 2.179710 3.986401 6 7 8 6 Br 0.000000 7 Cl 3.986402 0.000000 8 Cl 6.938293 5.499852 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 0.000000 0.442685 1.642348 2 17 0 -0.000001 0.442682 -1.642346 3 13 0 1.778933 0.467320 -0.000001 4 13 0 -1.778931 0.467320 0.000000 5 35 0 -2.931765 -1.563443 -0.000001 6 35 0 2.931763 -1.563444 0.000002 7 17 0 2.749928 2.418808 -0.000004 8 17 0 -2.749924 2.418809 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014589 0.2251197 0.1757556 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 139.8252723097 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 2 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) = -90.4728551344 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000220 0.000000006 0.000000019 2 17 0.000000198 -0.000000020 -0.000000015 3 13 -0.000000228 0.000000024 0.000000010 4 13 -0.000000206 -0.000000004 -0.000000029 5 35 -0.000000004 0.000000023 -0.000000004 6 35 0.000000021 0.000000006 0.000000012 7 17 -0.000000013 -0.000000009 0.000000006 8 17 0.000000011 -0.000000026 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000228 RMS 0.000000088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000053 Search for a local minimum. Step number 28 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 Trust test= 0.00D+00 RLast= 8.63D-06 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00253 0.02320 0.03077 0.04781 0.05838 Eigenvalues --- 0.06868 0.09048 0.11903 0.12616 0.15220 Eigenvalues --- 0.17094 0.17191 0.17396 0.17447 0.20587 Eigenvalues --- 0.20820 2.57970 2.60335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98367 0.11019 -0.20609 0.19283 -0.08060 Iteration 1 RMS(Cart)= 0.00000059 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 0.00000 0.00000 0.00000 4.57553 R2 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R3 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R4 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A5 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A6 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A7 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A11 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D2 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D3 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 D4 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D5 1.94800 0.00000 0.00000 0.00000 0.00000 1.94800 D6 -1.88643 0.00000 0.00000 0.00000 0.00000 -1.88643 D7 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D8 1.94799 0.00000 0.00000 0.00000 0.00000 1.94799 D9 -1.88643 0.00000 0.00000 0.00000 0.00000 -1.88643 D10 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D11 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D12 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.479449D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4213 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4213 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4213 -DE/DX = 0.0 ! ! R4 R(2,4) 2.4213 -DE/DX = 0.0 ! ! R5 R(3,6) 2.3352 -DE/DX = 0.0 ! ! R6 R(3,7) 2.1797 -DE/DX = 0.0 ! ! R7 R(4,5) 2.3352 -DE/DX = 0.0 ! ! R8 R(4,8) 2.1797 -DE/DX = 0.0 ! ! A1 A(3,1,4) 94.5659 -DE/DX = 0.0 ! ! A2 A(3,2,4) 94.5659 -DE/DX = 0.0 ! ! A3 A(1,3,2) 85.4222 -DE/DX = 0.0 ! ! A4 A(1,3,6) 110.7239 -DE/DX = 0.0 ! ! A5 A(1,3,7) 109.6578 -DE/DX = 0.0 ! ! A6 A(2,3,6) 110.724 -DE/DX = 0.0 ! ! A7 A(2,3,7) 109.6578 -DE/DX = 0.0 ! ! A8 A(6,3,7) 123.9638 -DE/DX = 0.0 ! ! A9 A(1,4,2) 85.4222 -DE/DX = 0.0 ! ! A10 A(1,4,5) 110.724 -DE/DX = 0.0 ! ! A11 A(1,4,8) 109.6577 -DE/DX = 0.0 ! ! A12 A(2,4,5) 110.7239 -DE/DX = 0.0 ! ! A13 A(2,4,8) 109.6578 -DE/DX = 0.0 ! ! A14 A(5,4,8) 123.9637 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -1.1697 -DE/DX = 0.0 ! ! D2 D(4,1,3,6) -111.6119 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 108.0847 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 1.1697 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 111.6119 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -108.0847 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 1.1697 -DE/DX = 0.0 ! ! D8 D(4,2,3,6) 111.6119 -DE/DX = 0.0 ! ! D9 D(4,2,3,7) -108.0847 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -1.1697 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) -111.6121 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) 108.0846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.914409 2.539322 0.029140 2 17 0 1.408418 0.216890 0.029429 3 13 0 1.504794 2.636105 0.004497 4 13 0 -1.010782 0.120101 0.004799 5 35 0 -1.825891 -0.694899 2.035659 6 35 0 2.319893 3.451598 2.035164 7 17 0 2.191338 3.322521 -1.947073 8 17 0 -1.697317 -0.566789 -1.946608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421264 2.421262 0.000000 4 Al 2.421262 2.421261 3.557864 0.000000 5 Br 3.913707 3.913703 5.129783 2.335171 0.000000 6 Br 3.913705 3.913705 2.335170 5.129780 5.863528 7 Cl 3.763573 3.763571 2.179710 4.931417 6.938296 8 Cl 3.763569 3.763571 4.931415 2.179710 3.986401 6 7 8 6 Br 0.000000 7 Cl 3.986402 0.000000 8 Cl 6.938293 5.499852 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 0.000000 0.442685 1.642348 2 17 0 -0.000001 0.442682 -1.642346 3 13 0 1.778933 0.467320 -0.000001 4 13 0 -1.778931 0.467320 0.000000 5 35 0 -2.931765 -1.563443 -0.000001 6 35 0 2.931763 -1.563444 0.000002 7 17 0 2.749928 2.418808 -0.000004 8 17 0 -2.749924 2.418809 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014589 0.2251197 0.1757556 ********************************************************************** 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 -- -0.90659 -0.88172 -0.84348 -0.84188 -0.79858 Alpha occ. eigenvalues -- -0.79790 -0.52162 -0.49907 -0.46335 -0.43823 Alpha occ. eigenvalues -- -0.43299 -0.41993 -0.40335 -0.40243 -0.39917 Alpha occ. eigenvalues -- -0.38345 -0.36303 -0.35852 -0.35778 -0.35648 Alpha occ. eigenvalues -- -0.33651 -0.33558 -0.33413 -0.33364 Alpha virt. eigenvalues -- -0.12035 -0.09743 -0.06994 -0.01255 -0.01242 Alpha virt. eigenvalues -- -0.00657 0.01556 0.02830 0.14261 0.14944 Alpha virt. eigenvalues -- 0.16004 0.16283 0.19033 0.19590 0.48485 Alpha virt. eigenvalues -- 0.48585 0.49774 0.50770 0.52377 0.54285 Alpha virt. eigenvalues -- 0.60860 0.63193 0.69006 0.69564 0.69660 Alpha virt. eigenvalues -- 0.70515 0.74058 0.74174 0.75257 0.76353 Alpha virt. eigenvalues -- 0.79932 0.80204 3.53472 6.25452 6.74732 Alpha virt. eigenvalues -- 6.86105 8.39211 9.82217 18.72414 18.98667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.206387 -0.043813 0.121539 0.121540 -0.015116 -0.015116 2 Cl -0.043813 7.206387 0.121539 0.121539 -0.015116 -0.015116 3 Al 0.121539 0.121539 1.264543 -0.068103 -0.003604 0.351336 4 Al 0.121540 0.121539 -0.068103 1.264543 0.351336 -0.003604 5 Br -0.015116 -0.015116 -0.003604 0.351336 6.935212 0.000015 6 Br -0.015116 -0.015116 0.351336 -0.003604 0.000015 6.935211 7 Cl -0.012971 -0.012971 0.315130 -0.002889 0.000000 -0.013947 8 Cl -0.012972 -0.012972 -0.002889 0.315130 -0.013947 0.000000 7 8 1 Cl -0.012971 -0.012972 2 Cl -0.012971 -0.012972 3 Al 0.315130 -0.002889 4 Al -0.002889 0.315130 5 Br 0.000000 -0.013947 6 Br -0.013947 0.000000 7 Cl 7.039901 0.000001 8 Cl 0.000001 7.039901 Mulliken charges: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900508 4 Al 0.900507 5 Br -0.238779 6 Br -0.238778 7 Cl -0.312252 8 Cl -0.312252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900508 4 Al 0.900507 5 Br -0.238779 6 Br -0.238778 7 Cl -0.312252 8 Cl -0.312252 Electronic spatial extent (au): = 1688.8701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9631 Z= 0.0000 Tot= 0.9631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.5279 YY= -116.7764 ZZ= -104.9379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7805 YY= -5.0290 ZZ= 6.8095 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -122.6810 ZZZ= 0.0000 XYY= 0.0000 XXY= -46.5795 XXZ= 0.0000 XZZ= 0.0000 YZZ= -31.8398 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3435.2986 YYYY= -1562.1656 ZZZZ= -554.5784 XXXY= -0.0002 XXXZ= 0.0004 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -893.3873 XXZZ= -616.6256 YYZZ= -345.0560 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.398252723097D+02 E-N=-4.584026024360D+02 KE= 3.285451353547D+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 2 Optimisation||0,1|Cl,-0.9144092323,2.5393220814,0.02913983 14|Cl,1.4084177124,0.2168903379,0.0294293759|Al,1.504794393,2.63610487 61,0.0044972859|Al,-1.010782129,0.1201014007,0.0047990769|Br,-1.825891 125,-0.6948988175,2.0356593344|Br,2.3198931579,3.4515975789,2.03516364 35|Cl,2.1913380685,3.3225207904,-1.947073379|Cl,-1.6973171554,-0.56678 90581,-1.946607739||Version=EM64W-G09RevD.01|State=1-A|HF=-90.4728551| RMSD=5.540e-009|RMSF=8.821e-008|Dipole=0.0000064,0.000049,0.3789144|Qu adrupole=1.8699985,1.8689118,-3.7389103,-3.1932098,0.0003948,-0.000686 5|PG=C01 [X(Al2Br2Cl4)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 4 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 15:57:29 2014.