Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_ f.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- isomer f trial 0 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.61332 0.42034 0.00003 Al -1.6132 0.4203 -0.00004 Cl -0.00001 0.33216 1.634 Cl -2.48011 2.32901 -0.00003 Cl 0.00003 0.33215 -1.634 Br -2.82778 -1.44858 -0.00003 Br 2.60183 2.59634 0.00002 Cl 2.83364 -1.45806 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2979 estimate D2E/DX2 ! ! R2 R(1,5) 2.2979 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.2979 estimate D2E/DX2 ! ! R6 R(2,4) 2.0964 estimate D2E/DX2 ! ! R7 R(2,5) 2.2978 estimate D2E/DX2 ! ! R8 R(2,6) 2.2289 estimate D2E/DX2 ! ! A1 A(3,1,5) 90.6448 estimate D2E/DX2 ! ! A2 A(3,1,7) 108.9854 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.5058 estimate D2E/DX2 ! ! A4 A(5,1,7) 108.9845 estimate D2E/DX2 ! ! A5 A(5,1,8) 110.505 estimate D2E/DX2 ! ! A6 A(7,1,8) 122.5584 estimate D2E/DX2 ! ! A7 A(3,2,4) 108.98 estimate D2E/DX2 ! ! A8 A(3,2,5) 90.6484 estimate D2E/DX2 ! ! A9 A(3,2,6) 110.5114 estimate D2E/DX2 ! ! A10 A(4,2,5) 108.981 estimate D2E/DX2 ! ! A11 A(4,2,6) 122.5533 estimate D2E/DX2 ! ! A12 A(5,2,6) 110.5123 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.1847 estimate D2E/DX2 ! ! A14 A(1,5,2) 89.1847 estimate D2E/DX2 ! ! D1 D(5,1,3,2) -4.3949 estimate D2E/DX2 ! ! D2 D(7,1,3,2) 105.9653 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -116.6182 estimate D2E/DX2 ! ! D4 D(3,1,5,2) 4.3949 estimate D2E/DX2 ! ! D5 D(7,1,5,2) -105.9661 estimate D2E/DX2 ! ! D6 D(8,1,5,2) 116.6191 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -105.9619 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 4.3951 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 116.6288 estimate D2E/DX2 ! ! D10 D(3,2,5,1) -4.395 estimate D2E/DX2 ! ! D11 D(4,2,5,1) 105.9611 estimate D2E/DX2 ! ! D12 D(6,2,5,1) -116.6279 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.613316 0.420344 0.000032 2 13 0 -1.613195 0.420300 -0.000035 3 17 0 -0.000006 0.332158 1.633998 4 17 0 -2.480108 2.329011 -0.000032 5 17 0 0.000028 0.332149 -1.634000 6 35 0 -2.827776 -1.448579 -0.000025 7 35 0 2.601829 2.596336 0.000016 8 17 0 2.833640 -1.458062 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226511 0.000000 3 Cl 2.297919 2.297871 0.000000 4 Cl 4.516540 2.096358 3.578880 0.000000 5 Cl 2.297942 2.297847 3.267998 3.578880 0.000000 6 Br 4.818316 2.228882 3.719857 3.793555 3.719858 7 Br 2.390000 4.743581 3.816536 5.088963 3.816532 8 Cl 2.240000 4.827275 3.728844 6.525170 3.728844 6 7 8 6 Br 0.000000 7 Br 6.770668 0.000000 8 Cl 5.661424 4.061020 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.478413 0.676063 0.000034 2 13 0 1.496047 -0.574122 -0.000033 3 17 0 0.043040 0.132221 1.634000 4 17 0 1.555635 -2.669632 -0.000030 5 17 0 0.043012 0.132243 -1.633998 6 35 0 3.339903 0.678120 -0.000023 7 35 0 -3.232864 -0.946898 0.000018 8 17 0 -1.875546 2.880578 0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5913430 0.2276518 0.1870988 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1644.6735964361 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. NBasis= 174 RedAO= T EigKep= 6.86D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=118699583. 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) = -7469.52605231 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0053 ********************************************************************** 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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93247-482.92286-101.61224-101.61224-101.55357 Alpha occ. eigenvalues -- -101.55011 -61.89495 -61.88472 -56.41182 -56.41000 Alpha occ. eigenvalues -- -56.40995 -56.40234 -56.40021 -56.40013 -56.19169 Alpha occ. eigenvalues -- -56.17401 -9.53249 -9.53247 -9.47217 -9.46643 Alpha occ. eigenvalues -- -8.60425 -8.59350 -7.29132 -7.29129 -7.29046 Alpha occ. eigenvalues -- -7.29046 -7.28694 -7.28690 -7.23256 -7.22791 Alpha occ. eigenvalues -- -7.22770 -7.22746 -7.22210 -7.22195 -6.55327 Alpha occ. eigenvalues -- -6.54664 -6.54636 -6.54321 -6.53567 -6.53553 Alpha occ. eigenvalues -- -4.26424 -4.25180 -2.81922 -2.81818 -2.81599 Alpha occ. eigenvalues -- -2.80637 -2.80554 -2.80360 -2.66974 -2.66778 Alpha occ. eigenvalues -- -2.66756 -2.66226 -2.66226 -2.65941 -2.65731 Alpha occ. eigenvalues -- -2.65719 -2.65117 -2.65117 -0.91047 -0.88826 Alpha occ. eigenvalues -- -0.83387 -0.81692 -0.78653 -0.76696 -0.50994 Alpha occ. eigenvalues -- -0.50866 -0.46278 -0.43187 -0.42347 -0.41397 Alpha occ. eigenvalues -- -0.40055 -0.40020 -0.38622 -0.36522 -0.35086 Alpha occ. eigenvalues -- -0.34973 -0.33721 -0.33658 -0.32690 -0.32237 Alpha occ. eigenvalues -- -0.31140 -0.30951 Alpha virt. eigenvalues -- -0.07992 -0.04781 -0.03534 0.00587 0.01652 Alpha virt. eigenvalues -- 0.02281 0.02327 0.04587 0.07977 0.11617 Alpha virt. eigenvalues -- 0.12453 0.14304 0.14906 0.16173 0.17334 Alpha virt. eigenvalues -- 0.18818 0.25947 0.29093 0.29477 0.30862 Alpha virt. eigenvalues -- 0.31563 0.33070 0.34307 0.36624 0.37359 Alpha virt. eigenvalues -- 0.38591 0.39770 0.41376 0.42660 0.43648 Alpha virt. eigenvalues -- 0.43798 0.44453 0.45041 0.45155 0.46960 Alpha virt. eigenvalues -- 0.48333 0.50089 0.51387 0.51915 0.52801 Alpha virt. eigenvalues -- 0.52958 0.53980 0.53982 0.55296 0.56380 Alpha virt. eigenvalues -- 0.57220 0.57284 0.59078 0.59717 0.62065 Alpha virt. eigenvalues -- 0.63481 0.63528 0.64837 0.65388 0.67338 Alpha virt. eigenvalues -- 0.68148 0.70785 0.75318 0.79910 0.81908 Alpha virt. eigenvalues -- 0.84048 0.85123 0.86165 0.86207 0.86745 Alpha virt. eigenvalues -- 0.87325 0.89988 0.90617 0.92930 0.93620 Alpha virt. eigenvalues -- 0.95911 0.96220 0.97092 1.01454 1.07446 Alpha virt. eigenvalues -- 1.09027 1.09355 1.14465 1.18590 1.25922 Alpha virt. eigenvalues -- 1.67006 1.71632 2.02605 2.04287 4.19949 Alpha virt. eigenvalues -- 4.23512 4.26168 4.28402 8.72639 8.77463 Alpha virt. eigenvalues -- 75.45822 76.49047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.261382 -0.035339 0.196137 -0.004093 0.196127 -0.003530 2 Al -0.035339 11.280320 0.195493 0.415576 0.195504 0.466600 3 Cl 0.196137 0.195493 16.876541 -0.019117 -0.047966 -0.019122 4 Cl -0.004093 0.415576 -0.019117 16.834414 -0.019117 -0.017728 5 Cl 0.196127 0.195504 -0.047966 -0.019117 16.876540 -0.019122 6 Br -0.003530 0.466600 -0.019122 -0.017728 -0.019122 34.727296 7 Br 0.412982 -0.004291 -0.016703 -0.000052 -0.016703 -0.000002 8 Cl 0.365917 -0.003975 -0.014159 -0.000003 -0.014159 0.000004 7 8 1 Al 0.412982 0.365917 2 Al -0.004291 -0.003975 3 Cl -0.016703 -0.014159 4 Cl -0.000052 -0.000003 5 Cl -0.016703 -0.014159 6 Br -0.000002 0.000004 7 Br 34.844125 -0.011469 8 Cl -0.011469 16.943997 Mulliken charges: 1 1 Al 0.610417 2 Al 0.490111 3 Cl -0.151104 4 Cl -0.189881 5 Cl -0.151104 6 Br -0.134397 7 Br -0.207889 8 Cl -0.266153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.610417 2 Al 0.490111 3 Cl -0.151104 4 Cl -0.189881 5 Cl -0.151104 6 Br -0.134397 7 Br -0.207889 8 Cl -0.266153 Electronic spatial extent (au): = 4995.3913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9059 Y= -0.0491 Z= 0.0000 Tot= 0.9072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8465 YY= -122.0907 ZZ= -108.8351 XY= 3.3538 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2557 YY= -5.4999 ZZ= 7.7556 XY= 3.3538 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.3256 YYY= -15.5903 ZZZ= -0.0002 XYY= 6.3286 XXY= -4.1382 XXZ= -0.0001 XZZ= 2.3820 YZZ= -2.5052 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3306.3285 YYYY= -1570.4123 ZZZZ= -521.5692 XXXY= 194.2293 XXXZ= 0.0146 YYYX= 193.7007 YYYZ= -0.0065 ZZZX= 0.0132 ZZZY= -0.0053 XXYY= -816.8241 XXZZ= -628.3970 YYZZ= -346.1599 XXYZ= -0.0019 YYXZ= 0.0053 ZZXY= 41.3569 N-N= 1.644673596436D+03 E-N=-2.108487400051D+04 KE= 7.429966798440D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.028375334 0.003550857 -0.000001565 2 13 -0.002396602 0.000038834 0.000001395 3 17 0.003250665 -0.000452190 -0.000943793 4 17 0.000437258 -0.000403128 -0.000000154 5 17 0.003252413 -0.000452219 0.000943824 6 35 0.000631251 0.000278845 -0.000000146 7 35 -0.013788053 -0.032590223 0.000000374 8 17 -0.019762268 0.030029224 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.032590223 RMS 0.011888744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035948641 RMS 0.008707357 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 --- 0.00243 0.08882 0.10110 0.12731 0.13528 Eigenvalues --- 0.13541 0.13687 0.13698 0.14738 0.14778 Eigenvalues --- 0.14933 0.15713 0.16059 0.16823 0.17088 Eigenvalues --- 0.18093 0.25000 0.25540 RFO step: Lambda=-1.86700959D-02 EMin= 2.42724965D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.04379070 RMS(Int)= 0.01015366 Iteration 2 RMS(Cart)= 0.00931620 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00001289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34244 -0.00303 0.00000 -0.01401 -0.01401 4.32843 R2 4.34248 -0.00303 0.00000 -0.01402 -0.01402 4.32847 R3 4.51645 -0.03537 0.00000 -0.25902 -0.25902 4.25742 R4 4.23299 -0.03595 0.00000 -0.14928 -0.14928 4.08371 R5 4.34235 0.00102 0.00000 0.00451 0.00451 4.34685 R6 3.96154 -0.00055 0.00000 -0.00158 -0.00158 3.95997 R7 4.34230 0.00102 0.00000 0.00452 0.00451 4.34682 R8 4.21198 -0.00058 0.00000 -0.00311 -0.00311 4.20887 A1 1.58205 0.00158 0.00000 0.00648 0.00648 1.58853 A2 1.90215 0.00095 0.00000 0.00502 0.00498 1.90714 A3 1.92869 -0.00100 0.00000 -0.00459 -0.00458 1.92411 A4 1.90214 0.00095 0.00000 0.00502 0.00498 1.90712 A5 1.92868 -0.00100 0.00000 -0.00458 -0.00458 1.92410 A6 2.13905 -0.00077 0.00000 -0.00416 -0.00416 2.13489 A7 1.90206 0.00011 0.00000 -0.00015 -0.00014 1.90192 A8 1.58211 -0.00031 0.00000 -0.00216 -0.00218 1.57994 A9 1.92879 -0.00039 0.00000 -0.00089 -0.00090 1.92789 A10 1.90208 0.00011 0.00000 -0.00015 -0.00014 1.90193 A11 2.13896 0.00060 0.00000 0.00280 0.00280 2.14176 A12 1.92880 -0.00039 0.00000 -0.00089 -0.00090 1.92790 A13 1.55657 -0.00066 0.00000 -0.00189 -0.00189 1.55467 A14 1.55657 -0.00066 0.00000 -0.00189 -0.00189 1.55468 D1 -0.07671 -0.00038 0.00000 0.00331 0.00330 -0.07340 D2 1.84944 0.00135 0.00000 0.01176 0.01179 1.86124 D3 -2.03537 0.00022 0.00000 0.00637 0.00637 -2.02900 D4 0.07671 0.00038 0.00000 -0.00331 -0.00330 0.07340 D5 -1.84946 -0.00135 0.00000 -0.01176 -0.01179 -1.86125 D6 2.03539 -0.00022 0.00000 -0.00637 -0.00637 2.02901 D7 -1.84938 0.00029 0.00000 -0.00266 -0.00265 -1.85203 D8 0.07671 0.00031 0.00000 -0.00364 -0.00363 0.07308 D9 2.03556 -0.00030 0.00000 -0.00564 -0.00563 2.02992 D10 -0.07671 -0.00031 0.00000 0.00364 0.00363 -0.07308 D11 1.84937 -0.00029 0.00000 0.00266 0.00265 1.85202 D12 -2.03554 0.00030 0.00000 0.00564 0.00563 -2.02991 Item Value Threshold Converged? Maximum Force 0.035949 0.000450 NO RMS Force 0.008707 0.000300 NO Maximum Displacement 0.220417 0.001800 NO RMS Displacement 0.051213 0.001200 NO Predicted change in Energy=-9.756612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.618680 0.435836 0.000030 2 13 0 -1.601192 0.423872 -0.000033 3 17 0 0.015976 0.345799 1.633935 4 17 0 -2.478349 2.326979 -0.000033 5 17 0 0.016010 0.345790 -1.633937 6 35 0 -2.799229 -1.453702 -0.000025 7 35 0 2.566484 2.479697 0.000017 8 17 0 2.789347 -1.380613 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.219894 0.000000 3 Cl 2.290506 2.300256 0.000000 4 Cl 4.512435 2.095524 3.580025 0.000000 5 Cl 2.290525 2.300235 3.267873 3.580026 0.000000 6 Br 4.805027 2.227236 3.719329 3.794274 3.719330 7 Br 2.252931 4.647143 3.705172 5.047143 3.705170 8 Cl 2.161007 4.746893 3.652632 6.441650 3.652632 6 7 8 6 Br 0.000000 7 Br 6.653007 0.000000 8 Cl 5.589054 3.866738 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504671 0.630804 0.000032 2 13 0 1.485114 -0.564563 -0.000031 3 17 0 0.015012 0.113762 1.633937 4 17 0 1.585292 -2.657691 -0.000031 5 17 0 0.014983 0.113783 -1.633935 6 35 0 3.299385 0.727334 -0.000023 7 35 0 -3.149244 -0.909026 0.000019 8 17 0 -1.909445 2.753563 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6125209 0.2333815 0.1931056 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1668.4984521787 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. NBasis= 174 RedAO= T EigKep= 6.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 -0.005707 Ang= 0.65 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=118699583. 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) = -7469.53612328 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.012649256 -0.007034990 -0.000001184 2 13 -0.000254711 -0.000153050 0.000001202 3 17 0.000166286 -0.000770986 0.000126788 4 17 0.000065192 0.000107164 -0.000000139 5 17 0.000167784 -0.000771001 -0.000126793 6 35 0.000062762 -0.000196841 -0.000000130 7 35 -0.002116389 -0.006404284 0.000000185 8 17 -0.010740180 0.015223989 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.015223989 RMS 0.005014702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018615229 RMS 0.003443709 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= -1.01D-02 DEPred=-9.76D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0239D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.09845 0.11281 0.12740 0.13505 Eigenvalues --- 0.13649 0.13662 0.13758 0.13841 0.14765 Eigenvalues --- 0.14776 0.15104 0.15711 0.16101 0.16837 Eigenvalues --- 0.18101 0.25002 0.25543 RFO step: Lambda=-1.24367617D-03 EMin= 2.41635462D-03 Quartic linear search produced a step of 0.32943. Iteration 1 RMS(Cart)= 0.03222789 RMS(Int)= 0.00027506 Iteration 2 RMS(Cart)= 0.00041508 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32843 -0.00004 -0.00461 0.00621 0.00160 4.33003 R2 4.32847 -0.00004 -0.00462 0.00620 0.00159 4.33006 R3 4.25742 -0.00670 -0.08533 0.04462 -0.04071 4.21671 R4 4.08371 -0.01862 -0.04918 -0.07771 -0.12688 3.95683 R5 4.34685 0.00013 0.00148 -0.00099 0.00049 4.34734 R6 3.95997 0.00007 -0.00052 0.00099 0.00048 3.96044 R7 4.34682 0.00013 0.00149 -0.00098 0.00050 4.34732 R8 4.20887 0.00013 -0.00103 0.00288 0.00185 4.21072 A1 1.58853 0.00010 0.00213 -0.00202 0.00008 1.58861 A2 1.90714 0.00123 0.00164 0.00971 0.01130 1.91844 A3 1.92411 -0.00123 -0.00151 -0.01002 -0.01156 1.91255 A4 1.90712 0.00123 0.00164 0.00971 0.01131 1.91843 A5 1.92410 -0.00123 -0.00151 -0.01001 -0.01155 1.91254 A6 2.13489 -0.00003 -0.00137 0.00173 0.00039 2.13528 A7 1.90192 0.00020 -0.00005 -0.00063 -0.00067 1.90125 A8 1.57994 0.00001 -0.00072 0.00135 0.00060 1.58053 A9 1.92789 -0.00037 -0.00030 -0.00027 -0.00057 1.92732 A10 1.90193 0.00020 -0.00005 -0.00063 -0.00067 1.90126 A11 2.14176 0.00026 0.00092 0.00064 0.00156 2.14332 A12 1.92790 -0.00037 -0.00030 -0.00028 -0.00057 1.92733 A13 1.55467 -0.00009 -0.00062 0.00085 0.00022 1.55490 A14 1.55468 -0.00009 -0.00062 0.00085 0.00022 1.55490 D1 -0.07340 -0.00050 0.00109 0.00706 0.00814 -0.06526 D2 1.86124 0.00103 0.00388 0.01815 0.02209 1.88332 D3 -2.02900 0.00100 0.00210 0.02037 0.02242 -2.00657 D4 0.07340 0.00050 -0.00109 -0.00706 -0.00814 0.06526 D5 -1.86125 -0.00103 -0.00388 -0.01815 -0.02209 -1.88333 D6 2.02901 -0.00100 -0.00210 -0.02037 -0.02243 2.00658 D7 -1.85203 0.00026 -0.00087 -0.00664 -0.00750 -1.85954 D8 0.07308 0.00050 -0.00119 -0.00690 -0.00809 0.06499 D9 2.02992 0.00004 -0.00186 -0.00670 -0.00855 2.02137 D10 -0.07308 -0.00050 0.00119 0.00690 0.00809 -0.06499 D11 1.85202 -0.00025 0.00087 0.00664 0.00750 1.85953 D12 -2.02991 -0.00004 0.00185 0.00669 0.00855 -2.02136 Item Value Threshold Converged? Maximum Force 0.018615 0.000450 NO RMS Force 0.003444 0.000300 NO Maximum Displacement 0.125423 0.001800 NO RMS Displacement 0.032129 0.001200 NO Predicted change in Energy=-1.596900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.624159 0.442176 0.000026 2 13 0 -1.596789 0.418909 -0.000030 3 17 0 0.020728 0.355818 1.634605 4 17 0 -2.489997 2.314813 -0.000034 5 17 0 0.020764 0.355808 -1.634607 6 35 0 -2.776597 -1.471329 -0.000025 7 35 0 2.602482 2.447663 0.000019 8 17 0 2.722976 -1.340200 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.221032 0.000000 3 Cl 2.291352 2.300516 0.000000 4 Cl 4.520293 2.095776 3.579588 0.000000 5 Cl 2.291367 2.300500 3.269212 3.579588 0.000000 6 Br 4.798766 2.228216 3.719612 3.796974 3.719612 7 Br 2.231389 4.663660 3.703126 5.094212 3.703125 8 Cl 2.093863 4.664207 3.584751 6.366648 3.584751 6 7 8 6 Br 0.000000 7 Br 6.655298 0.000000 8 Cl 5.501136 3.789779 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.506192 0.625014 0.000028 2 13 0 1.484528 -0.571079 -0.000028 3 17 0 0.010896 0.098809 1.634607 4 17 0 1.594733 -2.663955 -0.000032 5 17 0 0.010867 0.098832 -1.634605 6 35 0 3.291361 0.732877 -0.000023 7 35 0 -3.170061 -0.861807 0.000021 8 17 0 -1.849665 2.690513 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6252569 0.2334280 0.1944089 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.2484783801 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. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002311 Ang= 0.26 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=118699583. 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) = -7469.53754344 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001264560 0.001924458 -0.000000863 2 13 0.000357734 -0.000336225 0.000000909 3 17 -0.000791125 -0.000157187 0.000246830 4 17 -0.000079408 0.000139396 -0.000000105 5 17 -0.000790015 -0.000157191 -0.000246880 6 35 0.000046364 -0.000016915 -0.000000097 7 35 -0.000076913 -0.000367223 0.000000109 8 17 0.000068804 -0.001029113 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924458 RMS 0.000584441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911667 RMS 0.000346682 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-03 DEPred=-1.60D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.4853D-01 4.3264D-01 Trust test= 8.89D-01 RLast= 1.44D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.09849 0.12356 0.12752 0.13513 Eigenvalues --- 0.13664 0.13688 0.13730 0.14202 0.14768 Eigenvalues --- 0.14784 0.15662 0.15708 0.16365 0.17651 Eigenvalues --- 0.18186 0.25013 0.25547 RFO step: Lambda=-8.07704206D-05 EMin= 2.38813971D-03 Quartic linear search produced a step of -0.01505. Iteration 1 RMS(Cart)= 0.04978656 RMS(Int)= 0.00080680 Iteration 2 RMS(Cart)= 0.00090805 RMS(Int)= 0.00015836 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33003 0.00075 -0.00002 0.00502 0.00500 4.33503 R2 4.33006 0.00075 -0.00002 0.00502 0.00499 4.33505 R3 4.21671 -0.00036 0.00061 -0.00504 -0.00442 4.21229 R4 3.95683 0.00091 0.00191 0.00258 0.00449 3.96132 R5 4.34734 -0.00025 -0.00001 -0.00156 -0.00157 4.34577 R6 3.96044 0.00016 -0.00001 0.00063 0.00062 3.96106 R7 4.34732 -0.00024 -0.00001 -0.00156 -0.00157 4.34575 R8 4.21072 -0.00001 -0.00003 -0.00003 -0.00006 4.21066 A1 1.58861 -0.00040 0.00000 -0.00107 -0.00147 1.58715 A2 1.91844 0.00035 -0.00017 0.00265 0.00257 1.92101 A3 1.91255 -0.00043 0.00017 -0.00375 -0.00352 1.90903 A4 1.91843 0.00035 -0.00017 0.00265 0.00257 1.92100 A5 1.91254 -0.00043 0.00017 -0.00375 -0.00352 1.90902 A6 2.13528 0.00036 -0.00001 0.00227 0.00226 2.13754 A7 1.90125 0.00007 0.00001 -0.00041 -0.00035 1.90090 A8 1.58053 0.00006 -0.00001 0.00200 0.00160 1.58214 A9 1.92732 -0.00011 0.00001 -0.00026 -0.00016 1.92717 A10 1.90126 0.00007 0.00001 -0.00041 -0.00035 1.90091 A11 2.14332 0.00004 -0.00002 -0.00008 -0.00011 2.14320 A12 1.92733 -0.00011 0.00001 -0.00026 -0.00016 1.92717 A13 1.55490 0.00016 0.00000 0.00227 0.00178 1.55668 A14 1.55490 0.00016 0.00000 0.00227 0.00178 1.55668 D1 -0.06526 -0.00009 -0.00012 0.04203 0.04188 -0.02338 D2 1.88332 0.00018 -0.00033 0.04489 0.04448 1.92781 D3 -2.00657 0.00061 -0.00034 0.04706 0.04676 -1.95981 D4 0.06526 0.00009 0.00012 -0.04203 -0.04188 0.02338 D5 -1.88333 -0.00018 0.00033 -0.04489 -0.04448 -1.92781 D6 2.00658 -0.00061 0.00034 -0.04706 -0.04677 1.95982 D7 -1.85954 0.00000 0.00011 -0.04200 -0.04184 -1.90138 D8 0.06499 0.00010 0.00012 -0.04176 -0.04167 0.02332 D9 2.02137 -0.00001 0.00013 -0.04127 -0.04122 1.98015 D10 -0.06499 -0.00010 -0.00012 0.04176 0.04167 -0.02332 D11 1.85953 0.00000 -0.00011 0.04200 0.04184 1.90137 D12 -2.02136 0.00001 -0.00013 0.04126 0.04121 -1.98014 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.122631 0.001800 NO RMS Displacement 0.049807 0.001200 NO Predicted change in Energy=-4.034441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.626613 0.449743 0.000025 2 13 0 -1.598478 0.421563 -0.000028 3 17 0 0.018325 0.408880 1.635311 4 17 0 -2.550230 2.289134 -0.000035 5 17 0 0.018360 0.408870 -1.635314 6 35 0 -2.719272 -1.504216 -0.000025 7 35 0 2.667376 2.420903 0.000020 8 17 0 2.665033 -1.371219 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.225214 0.000000 3 Cl 2.293998 2.299684 0.000000 4 Cl 4.563922 2.096104 3.578713 0.000000 5 Cl 2.294010 2.299671 3.270625 3.578713 0.000000 6 Br 4.764942 2.228184 3.718695 3.797114 3.718695 7 Br 2.229048 4.711143 3.706735 5.219270 3.706734 8 Cl 2.096239 4.625105 3.584405 6.371590 3.584404 6 7 8 6 Br 0.000000 7 Br 6.665023 0.000000 8 Cl 5.385948 3.792123 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.500809 0.609269 0.000026 2 13 0 1.494261 -0.587212 -0.000026 3 17 0 0.002937 0.037417 1.635313 4 17 0 1.667028 -2.676183 -0.000033 5 17 0 0.002907 0.037440 -1.635312 6 35 0 3.261423 0.769971 -0.000023 7 35 0 -3.211114 -0.820246 0.000022 8 17 0 -1.771442 2.687965 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6250657 0.2329942 0.1941135 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1674.3877834734 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. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000561 Ang= -0.06 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=118699583. 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) = -7469.53759919 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000790375 0.000643741 -0.000000680 2 13 0.000353858 -0.000087439 0.000000719 3 17 -0.000501988 -0.000217813 0.000053121 4 17 -0.000090172 0.000109478 -0.000000082 5 17 -0.000501110 -0.000217811 -0.000053161 6 35 0.000012496 -0.000037176 -0.000000075 7 35 0.000144646 0.000103582 0.000000082 8 17 -0.000208104 -0.000296563 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790375 RMS 0.000285785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415964 RMS 0.000210535 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.57D-05 DEPred=-4.03D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.4859D-01 Trust test= 1.38D+00 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.08779 0.12223 0.12754 0.13545 Eigenvalues --- 0.13660 0.13698 0.13731 0.13750 0.14742 Eigenvalues --- 0.14818 0.15700 0.15719 0.16234 0.16536 Eigenvalues --- 0.18097 0.24978 0.25522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.03610291D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68177 -0.68177 Iteration 1 RMS(Cart)= 0.03616723 RMS(Int)= 0.00046142 Iteration 2 RMS(Cart)= 0.00047427 RMS(Int)= 0.00017975 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33503 0.00042 0.00341 0.00181 0.00522 4.34025 R2 4.33505 0.00042 0.00340 0.00181 0.00522 4.34027 R3 4.21229 0.00016 -0.00302 0.00332 0.00031 4.21260 R4 3.96132 0.00015 0.00306 -0.00297 0.00009 3.96141 R5 4.34577 -0.00022 -0.00107 -0.00149 -0.00256 4.34321 R6 3.96106 0.00014 0.00042 0.00056 0.00098 3.96204 R7 4.34575 -0.00022 -0.00107 -0.00148 -0.00255 4.34320 R8 4.21066 0.00003 -0.00004 0.00037 0.00033 4.21099 A1 1.58715 -0.00027 -0.00100 -0.00131 -0.00276 1.58439 A2 1.92101 0.00029 0.00175 0.00214 0.00400 1.92500 A3 1.90903 -0.00034 -0.00240 -0.00251 -0.00488 1.90415 A4 1.92100 0.00029 0.00175 0.00214 0.00400 1.92500 A5 1.90902 -0.00034 -0.00240 -0.00251 -0.00488 1.90415 A6 2.13754 0.00023 0.00154 0.00129 0.00283 2.14036 A7 1.90090 0.00010 -0.00024 0.00044 0.00025 1.90116 A8 1.58214 0.00002 0.00109 0.00023 0.00088 1.58302 A9 1.92717 -0.00011 -0.00011 -0.00043 -0.00042 1.92674 A10 1.90091 0.00010 -0.00024 0.00044 0.00025 1.90116 A11 2.14320 0.00000 -0.00008 -0.00013 -0.00021 2.14299 A12 1.92717 -0.00011 -0.00011 -0.00043 -0.00043 1.92675 A13 1.55668 0.00012 0.00121 0.00053 0.00120 1.55788 A14 1.55668 0.00012 0.00121 0.00053 0.00120 1.55788 D1 -0.02338 -0.00013 0.02855 -0.00036 0.02814 0.00476 D2 1.92781 0.00011 0.03033 0.00177 0.03200 1.95981 D3 -1.95981 0.00039 0.03188 0.00321 0.03513 -1.92468 D4 0.02338 0.00013 -0.02855 0.00036 -0.02815 -0.00476 D5 -1.92781 -0.00011 -0.03032 -0.00176 -0.03200 -1.95981 D6 1.95982 -0.00039 -0.03188 -0.00322 -0.03513 1.92469 D7 -1.90138 0.00001 -0.02853 -0.00023 -0.02871 -1.93009 D8 0.02332 0.00014 -0.02841 0.00038 -0.02808 -0.00476 D9 1.98015 0.00001 -0.02810 -0.00006 -0.02826 1.95190 D10 -0.02332 -0.00014 0.02841 -0.00038 0.02808 0.00476 D11 1.90137 -0.00001 0.02853 0.00023 0.02871 1.93008 D12 -1.98014 -0.00001 0.02810 0.00006 0.02825 -1.95189 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000211 0.000300 YES Maximum Displacement 0.092473 0.001800 NO RMS Displacement 0.036177 0.001200 NO Predicted change in Energy=-1.547317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.629002 0.456623 0.000022 2 13 0 -1.598987 0.422973 -0.000025 3 17 0 0.016042 0.445285 1.635059 4 17 0 -2.592340 2.269342 -0.000036 5 17 0 0.016078 0.445275 -1.635062 6 35 0 -2.677116 -1.527214 -0.000025 7 35 0 2.716310 2.402681 0.000022 8 17 0 2.618739 -1.391307 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228165 0.000000 3 Cl 2.296762 2.298329 0.000000 4 Cl 4.594092 2.096623 3.578320 0.000000 5 Cl 2.296770 2.298321 3.270121 3.578320 0.000000 6 Br 4.741125 2.228361 3.717170 3.797503 3.717170 7 Br 2.229211 4.747740 3.714323 5.310325 3.714322 8 Cl 2.096288 4.591386 3.580561 6.368335 3.580560 6 7 8 6 Br 0.000000 7 Br 6.673315 0.000000 8 Cl 5.297599 3.795242 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.497461 0.597539 0.000023 2 13 0 1.500867 -0.598737 -0.000023 3 17 0 -0.001341 -0.005281 1.635060 4 17 0 1.717551 -2.684133 -0.000035 5 17 0 -0.001370 -0.005257 -1.635060 6 35 0 3.239549 0.795026 -0.000024 7 35 0 -3.243063 -0.788914 0.000024 8 17 0 -1.710208 2.683004 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6254413 0.2325895 0.1938601 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.7312802480 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. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000644 Ang= 0.07 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=118699583. 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) = -7469.53761634 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000210810 0.000454190 -0.000000424 2 13 0.000176883 0.000056044 0.000000431 3 17 -0.000135971 -0.000119739 -0.000016159 4 17 -0.000041412 0.000020050 -0.000000050 5 17 -0.000135434 -0.000119732 0.000016150 6 35 -0.000007589 -0.000013209 -0.000000044 7 35 -0.000039273 -0.000094138 0.000000048 8 17 -0.000028016 -0.000183466 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454190 RMS 0.000128838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147940 RMS 0.000073704 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.72D-05 DEPred=-1.55D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.4853D-01 3.1594D-01 Trust test= 1.11D+00 RLast= 1.05D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00191 0.07716 0.11737 0.12742 0.13363 Eigenvalues --- 0.13560 0.13596 0.13709 0.13718 0.14739 Eigenvalues --- 0.14804 0.15684 0.15700 0.15923 0.16374 Eigenvalues --- 0.18130 0.24982 0.25512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.79991515D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11032 -0.11562 0.00530 Iteration 1 RMS(Cart)= 0.00096965 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34025 0.00008 0.00055 0.00056 0.00111 4.34136 R2 4.34027 0.00008 0.00055 0.00056 0.00111 4.34137 R3 4.21260 -0.00010 0.00006 -0.00144 -0.00138 4.21122 R4 3.96141 0.00015 -0.00001 0.00093 0.00092 3.96233 R5 4.34321 -0.00009 -0.00027 -0.00058 -0.00086 4.34235 R6 3.96204 0.00004 0.00011 0.00013 0.00024 3.96228 R7 4.34320 -0.00009 -0.00027 -0.00058 -0.00086 4.34234 R8 4.21099 0.00002 0.00004 0.00012 0.00016 4.21115 A1 1.58439 -0.00006 -0.00030 -0.00034 -0.00065 1.58374 A2 1.92500 0.00009 0.00043 0.00062 0.00105 1.92606 A3 1.90415 -0.00013 -0.00052 -0.00090 -0.00142 1.90273 A4 1.92500 0.00009 0.00043 0.00062 0.00105 1.92605 A5 1.90415 -0.00013 -0.00052 -0.00090 -0.00142 1.90272 A6 2.14036 0.00009 0.00030 0.00060 0.00090 2.14127 A7 1.90116 0.00006 0.00003 0.00024 0.00027 1.90142 A8 1.58302 0.00002 0.00009 0.00020 0.00027 1.58329 A9 1.92674 -0.00005 -0.00005 -0.00018 -0.00022 1.92652 A10 1.90116 0.00006 0.00003 0.00024 0.00027 1.90143 A11 2.14299 -0.00003 -0.00002 -0.00019 -0.00021 2.14278 A12 1.92675 -0.00005 -0.00005 -0.00018 -0.00022 1.92652 A13 1.55788 0.00002 0.00012 0.00009 0.00019 1.55807 A14 1.55788 0.00002 0.00012 0.00009 0.00019 1.55807 D1 0.00476 -0.00007 0.00288 -0.00353 -0.00065 0.00412 D2 1.95981 0.00001 0.00329 -0.00289 0.00040 1.96021 D3 -1.92468 0.00011 0.00363 -0.00231 0.00132 -1.92336 D4 -0.00476 0.00007 -0.00288 0.00353 0.00065 -0.00412 D5 -1.95981 -0.00001 -0.00329 0.00289 -0.00040 -1.96021 D6 1.92469 -0.00011 -0.00363 0.00231 -0.00132 1.92337 D7 -1.93009 -0.00001 -0.00295 0.00317 0.00022 -1.92986 D8 -0.00476 0.00007 -0.00288 0.00352 0.00064 -0.00412 D9 1.95190 0.00002 -0.00290 0.00338 0.00047 1.95237 D10 0.00476 -0.00007 0.00288 -0.00352 -0.00064 0.00412 D11 1.93008 0.00001 0.00295 -0.00317 -0.00022 1.92986 D12 -1.95189 -0.00002 0.00290 -0.00338 -0.00048 -1.95237 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003367 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-9.316006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.629657 0.457981 0.000020 2 13 0 -1.598722 0.422925 -0.000023 3 17 0 0.015767 0.445193 1.634955 4 17 0 -2.592971 2.268956 -0.000036 5 17 0 0.015804 0.445183 -1.634958 6 35 0 -2.676421 -1.527596 -0.000025 7 35 0 2.717655 2.402817 0.000022 8 17 0 2.616957 -1.391802 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228570 0.000000 3 Cl 2.297350 2.297874 0.000000 4 Cl 4.594586 2.096750 3.578382 0.000000 5 Cl 2.297355 2.297869 3.269913 3.578383 0.000000 6 Br 4.741817 2.228445 3.716576 3.797469 3.716576 7 Br 2.228481 4.748798 3.715575 5.312313 3.715574 8 Cl 2.096773 4.589682 3.579624 6.367456 3.579624 6 7 8 6 Br 0.000000 7 Br 6.674144 0.000000 8 Cl 5.295119 3.795955 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.498296 0.596713 0.000022 2 13 0 1.500679 -0.599035 -0.000022 3 17 0 -0.000889 -0.005431 1.634956 4 17 0 1.717887 -2.684504 -0.000035 5 17 0 -0.000919 -0.005407 -1.634956 6 35 0 3.239380 0.794839 -0.000024 7 35 0 -3.244359 -0.787986 0.000024 8 17 0 -1.707650 2.683008 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255249 0.2325533 0.1938394 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.7008057378 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. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000107 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53761759 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000045269 0.000067053 -0.000000307 2 13 0.000092903 0.000034856 0.000000307 3 17 -0.000042879 -0.000057011 -0.000009570 4 17 -0.000019841 0.000001200 -0.000000037 5 17 -0.000042494 -0.000057004 0.000009570 6 35 -0.000013734 -0.000003925 -0.000000032 7 35 0.000025465 0.000045691 0.000000034 8 17 -0.000044689 -0.000030860 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092903 RMS 0.000037083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064541 RMS 0.000031013 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.25D-06 DEPred=-9.32D-07 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-03 DXNew= 8.4853D-01 1.3655D-02 Trust test= 1.34D+00 RLast= 4.55D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.05040 0.11712 0.12737 0.13565 Eigenvalues --- 0.13579 0.13712 0.13715 0.13918 0.14509 Eigenvalues --- 0.14739 0.15604 0.15700 0.15725 0.16375 Eigenvalues --- 0.18255 0.25040 0.25510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.27026848D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60410 -0.48787 -0.27065 0.15441 Iteration 1 RMS(Cart)= 0.00328703 RMS(Int)= 0.00004769 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00004755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34136 0.00002 0.00051 -0.00003 0.00047 4.34183 R2 4.34137 0.00002 0.00050 -0.00004 0.00047 4.34184 R3 4.21122 0.00005 -0.00011 0.00023 0.00012 4.21133 R4 3.96233 0.00001 -0.00013 0.00024 0.00011 3.96244 R5 4.34235 -0.00004 -0.00057 0.00001 -0.00056 4.34179 R6 3.96228 0.00001 0.00016 -0.00006 0.00011 3.96239 R7 4.34234 -0.00004 -0.00057 0.00001 -0.00056 4.34179 R8 4.21115 0.00001 0.00014 0.00001 0.00015 4.21130 A1 1.58374 -0.00001 -0.00048 0.00011 -0.00026 1.58349 A2 1.92606 0.00003 0.00070 -0.00006 0.00062 1.92668 A3 1.90273 -0.00006 -0.00088 -0.00009 -0.00099 1.90174 A4 1.92605 0.00003 0.00070 -0.00005 0.00062 1.92668 A5 1.90272 -0.00006 -0.00088 -0.00009 -0.00099 1.90173 A6 2.14127 0.00005 0.00053 0.00017 0.00069 2.14196 A7 1.90142 0.00003 0.00024 -0.00001 0.00022 1.90165 A8 1.58329 0.00002 0.00002 0.00009 0.00022 1.58351 A9 1.92652 -0.00002 -0.00016 0.00008 -0.00011 1.92641 A10 1.90143 0.00003 0.00024 -0.00001 0.00022 1.90165 A11 2.14278 -0.00003 -0.00013 -0.00016 -0.00029 2.14249 A12 1.92652 -0.00002 -0.00016 0.00008 -0.00011 1.92641 A13 1.55807 0.00000 -0.00002 -0.00010 0.00003 1.55809 A14 1.55807 0.00000 -0.00002 -0.00010 0.00003 1.55809 D1 0.00412 -0.00004 -0.00359 -0.00008 -0.00366 0.00046 D2 1.96021 0.00000 -0.00290 -0.00011 -0.00299 1.95722 D3 -1.92336 0.00005 -0.00234 -0.00001 -0.00236 -1.92573 D4 -0.00412 0.00004 0.00359 0.00008 0.00366 -0.00046 D5 -1.96021 0.00000 0.00291 0.00011 0.00299 -1.95723 D6 1.92337 -0.00005 0.00234 0.00001 0.00236 1.92573 D7 -1.92986 -0.00001 0.00326 0.00006 0.00330 -1.92656 D8 -0.00412 0.00004 0.00356 0.00008 0.00365 -0.00046 D9 1.95237 0.00002 0.00337 0.00021 0.00360 1.95597 D10 0.00412 -0.00004 -0.00356 -0.00008 -0.00365 0.00046 D11 1.92986 0.00001 -0.00326 -0.00006 -0.00330 1.92656 D12 -1.95237 -0.00002 -0.00337 -0.00021 -0.00361 -1.95597 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007786 0.001800 NO RMS Displacement 0.003287 0.001200 NO Predicted change in Energy=-3.140709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.630024 0.458474 0.000019 2 13 0 -1.598356 0.422597 -0.000022 3 17 0 0.015791 0.441073 1.634923 4 17 0 -2.589034 2.270611 -0.000037 5 17 0 0.015828 0.441063 -1.634926 6 35 0 -2.680455 -1.525578 -0.000026 7 35 0 2.714205 2.405510 0.000023 8 17 0 2.619724 -1.390093 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228580 0.000000 3 Cl 2.297599 2.297577 0.000000 4 Cl 4.591764 2.096807 3.578466 0.000000 5 Cl 2.297602 2.297574 3.269849 3.578466 0.000000 6 Br 4.745175 2.228524 3.716250 3.797289 3.716250 7 Br 2.228542 4.746592 3.716632 5.304955 3.716632 8 Cl 2.096832 4.591084 3.578617 6.366469 3.578617 6 7 8 6 Br 0.000000 7 Br 6.675014 0.000000 8 Cl 5.301910 3.796779 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.499259 0.597551 0.000020 2 13 0 1.499741 -0.598159 -0.000020 3 17 0 0.000075 -0.000818 1.634925 4 17 0 1.712391 -2.684155 -0.000035 5 17 0 0.000045 -0.000794 -1.634925 6 35 0 3.241952 0.791452 -0.000024 7 35 0 -3.242964 -0.790215 0.000024 8 17 0 -1.710795 2.683686 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255977 0.2325199 0.1938221 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.6610113484 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. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000117 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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. DSYEVD-2 returned Info= 15530 IAlg= 4 N= 174 NDim= 174 NE2= 3961238 trying DSYEV. SCF Done: E(RB3LYP) = -7469.53761797 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000003688 -0.000003047 -0.000000183 2 13 0.000021114 -0.000002466 0.000000180 3 17 0.000007335 0.000001901 -0.000000299 4 17 -0.000004789 -0.000003268 -0.000000022 5 17 0.000007562 0.000001906 0.000000303 6 35 -0.000011266 0.000004438 -0.000000019 7 35 -0.000007039 0.000000419 0.000000019 8 17 -0.000009230 0.000000117 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021114 RMS 0.000006152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017446 RMS 0.000007059 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.78D-07 DEPred=-3.14D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.05064 0.11662 0.12747 0.13569 Eigenvalues --- 0.13569 0.13628 0.13714 0.13716 0.14367 Eigenvalues --- 0.14739 0.15665 0.15700 0.15759 0.16310 Eigenvalues --- 0.18260 0.25012 0.25514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.02982731D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22931 -0.32883 0.06633 0.05980 -0.02661 Iteration 1 RMS(Cart)= 0.00065911 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34183 -0.00001 -0.00004 -0.00003 -0.00007 4.34176 R2 4.34184 -0.00001 -0.00004 -0.00003 -0.00007 4.34177 R3 4.21133 0.00000 0.00004 -0.00006 -0.00002 4.21131 R4 3.96244 -0.00001 0.00005 -0.00008 -0.00002 3.96241 R5 4.34179 0.00000 0.00000 -0.00002 -0.00002 4.34177 R6 3.96239 0.00000 -0.00002 0.00001 -0.00001 3.96238 R7 4.34179 0.00000 0.00000 -0.00002 -0.00002 4.34177 R8 4.21130 0.00000 0.00001 0.00002 0.00002 4.21132 A1 1.58349 0.00001 0.00006 0.00002 0.00006 1.58355 A2 1.92668 -0.00001 -0.00003 -0.00002 -0.00004 1.92663 A3 1.90174 -0.00001 -0.00002 -0.00003 -0.00005 1.90169 A4 1.92668 -0.00001 -0.00003 -0.00002 -0.00004 1.92663 A5 1.90173 -0.00001 -0.00002 -0.00003 -0.00005 1.90169 A6 2.14196 0.00001 0.00004 0.00007 0.00010 2.14206 A7 1.90165 0.00000 0.00001 0.00000 0.00001 1.90166 A8 1.58351 0.00001 0.00004 0.00002 0.00004 1.58355 A9 1.92641 0.00001 0.00001 0.00005 0.00006 1.92647 A10 1.90165 0.00000 0.00001 0.00000 0.00001 1.90166 A11 2.14249 -0.00002 -0.00004 -0.00010 -0.00014 2.14235 A12 1.92641 0.00001 0.00001 0.00005 0.00006 1.92647 A13 1.55809 -0.00001 -0.00001 -0.00002 -0.00005 1.55805 A14 1.55809 -0.00001 -0.00001 -0.00002 -0.00005 1.55805 D1 0.00046 0.00000 -0.00059 0.00004 -0.00056 -0.00009 D2 1.95722 0.00000 -0.00060 0.00002 -0.00059 1.95664 D3 -1.92573 0.00000 -0.00059 0.00007 -0.00052 -1.92625 D4 -0.00046 0.00000 0.00059 -0.00004 0.00056 0.00009 D5 -1.95723 0.00000 0.00060 -0.00002 0.00059 -1.95664 D6 1.92573 0.00000 0.00059 -0.00007 0.00052 1.92625 D7 -1.92656 -0.00001 0.00057 -0.00005 0.00053 -1.92603 D8 -0.00046 0.00000 0.00060 -0.00004 0.00056 0.00009 D9 1.95597 0.00001 0.00062 0.00003 0.00065 1.95663 D10 0.00046 0.00000 -0.00060 0.00004 -0.00056 -0.00009 D11 1.92656 0.00001 -0.00057 0.00005 -0.00053 1.92603 D12 -1.95597 -0.00001 -0.00062 -0.00004 -0.00065 -1.95662 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-6.944846D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2976 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2976 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2285 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2976 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0968 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2976 -DE/DX = 0.0 ! ! R8 R(2,6) 2.2285 -DE/DX = 0.0 ! ! A1 A(3,1,5) 90.7271 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.3905 -DE/DX = 0.0 ! ! A3 A(3,1,8) 108.9614 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.3904 -DE/DX = 0.0 ! ! A5 A(5,1,8) 108.9613 -DE/DX = 0.0 ! ! A6 A(7,1,8) 122.7253 -DE/DX = 0.0 ! ! A7 A(3,2,4) 108.9564 -DE/DX = 0.0 ! ! A8 A(3,2,5) 90.7284 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.375 -DE/DX = 0.0 ! ! A10 A(4,2,5) 108.9565 -DE/DX = 0.0 ! ! A11 A(4,2,6) 122.7556 -DE/DX = 0.0 ! ! A12 A(5,2,6) 110.3751 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.2723 -DE/DX = 0.0 ! ! A14 A(1,5,2) 89.2723 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 0.0266 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 112.1407 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -110.336 -DE/DX = 0.0 ! ! D4 D(3,1,5,2) -0.0266 -DE/DX = 0.0 ! ! D5 D(7,1,5,2) -112.1408 -DE/DX = 0.0 ! ! D6 D(8,1,5,2) 110.3362 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -110.3838 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -0.0266 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 112.0691 -DE/DX = 0.0 ! ! D10 D(3,2,5,1) 0.0266 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) 110.3837 -DE/DX = 0.0 ! ! D12 D(6,2,5,1) -112.069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.630024 0.458474 0.000019 2 13 0 -1.598356 0.422597 -0.000022 3 17 0 0.015791 0.441073 1.634923 4 17 0 -2.589034 2.270611 -0.000037 5 17 0 0.015828 0.441063 -1.634926 6 35 0 -2.680455 -1.525578 -0.000026 7 35 0 2.714205 2.405510 0.000023 8 17 0 2.619724 -1.390093 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228580 0.000000 3 Cl 2.297599 2.297577 0.000000 4 Cl 4.591764 2.096807 3.578466 0.000000 5 Cl 2.297602 2.297574 3.269849 3.578466 0.000000 6 Br 4.745175 2.228524 3.716250 3.797289 3.716250 7 Br 2.228542 4.746592 3.716632 5.304955 3.716632 8 Cl 2.096832 4.591084 3.578617 6.366469 3.578617 6 7 8 6 Br 0.000000 7 Br 6.675014 0.000000 8 Cl 5.301910 3.796779 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.499259 0.597551 0.000020 2 13 0 1.499741 -0.598159 -0.000020 3 17 0 0.000075 -0.000818 1.634925 4 17 0 1.712391 -2.684155 -0.000035 5 17 0 0.000045 -0.000794 -1.634925 6 35 0 3.241952 0.791452 -0.000024 7 35 0 -3.242964 -0.790215 0.000024 8 17 0 -1.710795 2.683686 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255977 0.2325199 0.1938221 ********************************************************************** 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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92853-482.92843-101.60398-101.60398-101.55032 Alpha occ. eigenvalues -- -101.55030 -61.89142 -61.89048 -56.40784 -56.40782 Alpha occ. eigenvalues -- -56.40606 -56.40598 -56.40597 -56.40595 -56.16934 Alpha occ. eigenvalues -- -56.16933 -9.52437 -9.52435 -9.46894 -9.46892 Alpha occ. eigenvalues -- -8.60041 -8.60012 -7.28310 -7.28308 -7.28236 Alpha occ. eigenvalues -- -7.28236 -7.27886 -7.27883 -7.22931 -7.22929 Alpha occ. eigenvalues -- -7.22469 -7.22467 -7.22449 -7.22447 -6.54928 Alpha occ. eigenvalues -- -6.54927 -6.54266 -6.54265 -6.54241 -6.54240 Alpha occ. eigenvalues -- -4.24705 -4.24705 -2.80159 -2.80159 -2.80081 Alpha occ. eigenvalues -- -2.80077 -2.79892 -2.79891 -2.66576 -2.66575 Alpha occ. eigenvalues -- -2.66379 -2.66378 -2.66359 -2.66358 -2.65831 Alpha occ. eigenvalues -- -2.65830 -2.65830 -2.65830 -0.90340 -0.88084 Alpha occ. eigenvalues -- -0.83152 -0.82965 -0.78315 -0.78215 -0.50473 Alpha occ. eigenvalues -- -0.50282 -0.45692 -0.42796 -0.42517 -0.40690 Alpha occ. eigenvalues -- -0.40372 -0.39505 -0.38835 -0.36982 -0.35121 Alpha occ. eigenvalues -- -0.34810 -0.34450 -0.34234 -0.32553 -0.31978 Alpha occ. eigenvalues -- -0.31973 -0.31763 Alpha virt. eigenvalues -- -0.05287 -0.03704 -0.02563 0.01778 0.02227 Alpha virt. eigenvalues -- 0.03208 0.03654 0.05695 0.08163 0.11844 Alpha virt. eigenvalues -- 0.12709 0.14901 0.15202 0.16797 0.17983 Alpha virt. eigenvalues -- 0.19321 0.26131 0.29495 0.29695 0.31338 Alpha virt. eigenvalues -- 0.31443 0.33151 0.33778 0.37020 0.37254 Alpha virt. eigenvalues -- 0.38290 0.39165 0.41091 0.42615 0.43975 Alpha virt. eigenvalues -- 0.44057 0.44174 0.44407 0.45651 0.46711 Alpha virt. eigenvalues -- 0.48425 0.50103 0.51970 0.52967 0.53444 Alpha virt. eigenvalues -- 0.54000 0.54812 0.54850 0.55708 0.57168 Alpha virt. eigenvalues -- 0.57750 0.58171 0.61008 0.61855 0.64347 Alpha virt. eigenvalues -- 0.64737 0.64994 0.65796 0.66292 0.67651 Alpha virt. eigenvalues -- 0.70555 0.71289 0.75544 0.80407 0.82442 Alpha virt. eigenvalues -- 0.85010 0.85299 0.85752 0.86492 0.86717 Alpha virt. eigenvalues -- 0.89137 0.91488 0.91720 0.95303 0.96073 Alpha virt. eigenvalues -- 0.96507 0.97381 1.00318 1.02798 1.09688 Alpha virt. eigenvalues -- 1.09724 1.10326 1.15210 1.25948 1.26503 Alpha virt. eigenvalues -- 1.67590 1.72990 2.04453 2.05014 4.20687 Alpha virt. eigenvalues -- 4.24353 4.26282 4.28554 8.73596 8.79115 Alpha virt. eigenvalues -- 75.73851 76.80194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273384 -0.033285 0.197159 -0.003713 0.197157 -0.003976 2 Al -0.033285 11.273399 0.197157 0.414144 0.197158 0.465863 3 Cl 0.197159 0.197157 16.891297 -0.019339 -0.048689 -0.019469 4 Cl -0.003713 0.414144 -0.019339 16.841112 -0.019339 -0.017480 5 Cl 0.197157 0.197158 -0.048689 -0.019339 16.891297 -0.019469 6 Br -0.003976 0.465863 -0.019469 -0.017480 -0.019469 34.733091 7 Br 0.465858 -0.003975 -0.019448 -0.000013 -0.019448 -0.000002 8 Cl 0.414141 -0.003717 -0.019332 -0.000004 -0.019332 -0.000013 7 8 1 Al 0.465858 0.414141 2 Al -0.003975 -0.003717 3 Cl -0.019448 -0.019332 4 Cl -0.000013 -0.000004 5 Cl -0.019448 -0.019332 6 Br -0.000002 -0.000013 7 Br 34.733096 -0.017508 8 Cl -0.017508 16.841154 Mulliken charges: 1 1 Al 0.493276 2 Al 0.493257 3 Cl -0.159335 4 Cl -0.195369 5 Cl -0.159335 6 Br -0.138546 7 Br -0.138559 8 Cl -0.195388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493276 2 Al 0.493257 3 Cl -0.159335 4 Cl -0.195369 5 Cl -0.159335 6 Br -0.138546 7 Br -0.138559 8 Cl -0.195388 Electronic spatial extent (au): = 4838.1329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0015 Z= 0.0000 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.4798 YY= -120.1063 ZZ= -108.9159 XY= 3.2246 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3124 YY= -4.9390 ZZ= 6.2514 XY= 3.2246 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0310 YYY= 0.0401 ZZZ= 0.0000 XYY= -0.0085 XXY= 0.0139 XXZ= 0.0000 XZZ= -0.0077 YZZ= 0.0090 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207.3184 YYYY= -1451.5769 ZZZZ= -524.0372 XXXY= 186.2656 XXXZ= 0.0143 YYYX= 177.3543 YYYZ= -0.0052 ZZZX= 0.0133 ZZZY= -0.0045 XXYY= -780.2402 XXZZ= -614.2099 YYZZ= -328.3990 XXYZ= -0.0022 YYXZ= 0.0050 ZZXY= 39.4773 N-N= 1.673661011348D+03 E-N=-2.114346455661D+04 KE= 7.430279737486D+03 1|1| IMPERIAL COLLEGE-SKCH-232A-004|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|M Z5717|15-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine||isomer f trial 0||0,1|Al,1.630023843,0.458473718 8,0.0000190002|Al,-1.5983564295,0.4225966625,-0.0000219869|Cl,0.015791 0938,0.4410734714,1.6349232324|Cl,-2.5890344912,2.2706108694,-0.000036 8537|Cl,0.0158283072,0.4410629179,-1.6349262439|Br,-2.6804546251,-1.52 55777548,-0.0000258235|Br,2.7142053512,2.4055102585,0.0000228154|Cl,2. 6197244907,-1.3900928938,0.0000339102||Version=EM64W-G09RevD.01|State= 1-A|HF=-7469.537618|RMSD=9.332e-009|RMSF=6.152e-006|Dipole=-0.000486,0 .0004469,0.|Quadrupole=-3.0541955,-1.5935767,4.6477722,2.6517318,-0.00 00835,0.0000481|PG=C01 [X(Al2Br2Cl4)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 16:56:05 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_f.chk" ---------------- isomer f trial 0 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.630023843,0.4584737188,0.0000190002 Al,0,-1.5983564295,0.4225966625,-0.0000219869 Cl,0,0.0157910938,0.4410734714,1.6349232324 Cl,0,-2.5890344912,2.2706108694,-0.0000368537 Cl,0,0.0158283072,0.4410629179,-1.6349262439 Br,0,-2.6804546251,-1.5255777548,-0.0000258235 Br,0,2.7142053512,2.4055102585,0.0000228154 Cl,0,2.6197244907,-1.3900928938,0.0000339102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2976 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.2976 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.2285 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2976 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.0968 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.2976 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.2285 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 90.7271 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 110.3905 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 108.9614 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 110.3904 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 108.9613 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 122.7253 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 108.9564 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 90.7284 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 110.375 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 108.9565 calculate D2E/DX2 analytically ! ! A11 A(4,2,6) 122.7556 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 110.3751 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 89.2723 calculate D2E/DX2 analytically ! ! A14 A(1,5,2) 89.2723 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 0.0266 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,2) 112.1407 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,2) -110.336 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,2) -0.0266 calculate D2E/DX2 analytically ! ! D5 D(7,1,5,2) -112.1408 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,2) 110.3362 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -110.3838 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,1) -0.0266 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,1) 112.0691 calculate D2E/DX2 analytically ! ! D10 D(3,2,5,1) 0.0266 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,1) 110.3837 calculate D2E/DX2 analytically ! ! D12 D(6,2,5,1) -112.069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.630024 0.458474 0.000019 2 13 0 -1.598356 0.422597 -0.000022 3 17 0 0.015791 0.441073 1.634923 4 17 0 -2.589034 2.270611 -0.000037 5 17 0 0.015828 0.441063 -1.634926 6 35 0 -2.680455 -1.525578 -0.000026 7 35 0 2.714205 2.405510 0.000023 8 17 0 2.619724 -1.390093 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228580 0.000000 3 Cl 2.297599 2.297577 0.000000 4 Cl 4.591764 2.096807 3.578466 0.000000 5 Cl 2.297602 2.297574 3.269849 3.578466 0.000000 6 Br 4.745175 2.228524 3.716250 3.797289 3.716250 7 Br 2.228542 4.746592 3.716632 5.304955 3.716632 8 Cl 2.096832 4.591084 3.578617 6.366469 3.578617 6 7 8 6 Br 0.000000 7 Br 6.675014 0.000000 8 Cl 5.301910 3.796779 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.499259 0.597551 0.000020 2 13 0 1.499741 -0.598159 -0.000020 3 17 0 0.000075 -0.000818 1.634925 4 17 0 1.712391 -2.684155 -0.000035 5 17 0 0.000045 -0.000794 -1.634925 6 35 0 3.241952 0.791452 -0.000024 7 35 0 -3.242964 -0.790215 0.000024 8 17 0 -1.710795 2.683686 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255977 0.2325199 0.1938221 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.6610113484 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. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_f.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=118699583. 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) = -7469.53761797 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14167734D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=118591359. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.00D+02 3.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.07D+01 7.14D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 2.21D-01 8.64D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.70D-02 1.99D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 5.97D-05 1.74D-03. 23 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.26D-07 6.51D-05. 11 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 1.91D-10 2.70D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 2.49D-13 8.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 157 with 27 vectors. Isotropic polarizability for W= 0.000000 110.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92853-482.92843-101.60398-101.60398-101.55032 Alpha occ. eigenvalues -- -101.55030 -61.89142 -61.89048 -56.40784 -56.40782 Alpha occ. eigenvalues -- -56.40606 -56.40598 -56.40597 -56.40595 -56.16934 Alpha occ. eigenvalues -- -56.16933 -9.52437 -9.52435 -9.46894 -9.46892 Alpha occ. eigenvalues -- -8.60041 -8.60012 -7.28310 -7.28308 -7.28236 Alpha occ. eigenvalues -- -7.28236 -7.27886 -7.27883 -7.22931 -7.22929 Alpha occ. eigenvalues -- -7.22469 -7.22467 -7.22449 -7.22447 -6.54928 Alpha occ. eigenvalues -- -6.54927 -6.54266 -6.54265 -6.54241 -6.54240 Alpha occ. eigenvalues -- -4.24705 -4.24705 -2.80159 -2.80159 -2.80081 Alpha occ. eigenvalues -- -2.80077 -2.79892 -2.79891 -2.66576 -2.66575 Alpha occ. eigenvalues -- -2.66379 -2.66378 -2.66359 -2.66358 -2.65831 Alpha occ. eigenvalues -- -2.65830 -2.65830 -2.65830 -0.90340 -0.88084 Alpha occ. eigenvalues -- -0.83152 -0.82965 -0.78315 -0.78215 -0.50473 Alpha occ. eigenvalues -- -0.50282 -0.45692 -0.42796 -0.42517 -0.40690 Alpha occ. eigenvalues -- -0.40372 -0.39505 -0.38835 -0.36982 -0.35121 Alpha occ. eigenvalues -- -0.34810 -0.34450 -0.34234 -0.32553 -0.31978 Alpha occ. eigenvalues -- -0.31973 -0.31763 Alpha virt. eigenvalues -- -0.05287 -0.03704 -0.02563 0.01778 0.02227 Alpha virt. eigenvalues -- 0.03208 0.03654 0.05695 0.08163 0.11844 Alpha virt. eigenvalues -- 0.12709 0.14901 0.15202 0.16797 0.17983 Alpha virt. eigenvalues -- 0.19321 0.26131 0.29495 0.29695 0.31338 Alpha virt. eigenvalues -- 0.31443 0.33151 0.33778 0.37020 0.37254 Alpha virt. eigenvalues -- 0.38290 0.39165 0.41091 0.42615 0.43975 Alpha virt. eigenvalues -- 0.44057 0.44174 0.44407 0.45651 0.46711 Alpha virt. eigenvalues -- 0.48425 0.50103 0.51970 0.52967 0.53444 Alpha virt. eigenvalues -- 0.54000 0.54812 0.54850 0.55708 0.57168 Alpha virt. eigenvalues -- 0.57750 0.58171 0.61008 0.61855 0.64347 Alpha virt. eigenvalues -- 0.64737 0.64994 0.65796 0.66292 0.67651 Alpha virt. eigenvalues -- 0.70555 0.71289 0.75544 0.80407 0.82442 Alpha virt. eigenvalues -- 0.85010 0.85299 0.85752 0.86492 0.86717 Alpha virt. eigenvalues -- 0.89137 0.91488 0.91720 0.95303 0.96073 Alpha virt. eigenvalues -- 0.96507 0.97381 1.00318 1.02798 1.09688 Alpha virt. eigenvalues -- 1.09724 1.10326 1.15210 1.25948 1.26503 Alpha virt. eigenvalues -- 1.67590 1.72990 2.04453 2.05014 4.20687 Alpha virt. eigenvalues -- 4.24353 4.26282 4.28554 8.73596 8.79115 Alpha virt. eigenvalues -- 75.73851 76.80194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273383 -0.033285 0.197159 -0.003713 0.197157 -0.003976 2 Al -0.033285 11.273399 0.197157 0.414144 0.197158 0.465863 3 Cl 0.197159 0.197157 16.891297 -0.019339 -0.048689 -0.019469 4 Cl -0.003713 0.414144 -0.019339 16.841112 -0.019339 -0.017480 5 Cl 0.197157 0.197158 -0.048689 -0.019339 16.891297 -0.019469 6 Br -0.003976 0.465863 -0.019469 -0.017480 -0.019469 34.733091 7 Br 0.465858 -0.003975 -0.019448 -0.000013 -0.019448 -0.000002 8 Cl 0.414140 -0.003717 -0.019332 -0.000004 -0.019332 -0.000013 7 8 1 Al 0.465858 0.414140 2 Al -0.003975 -0.003717 3 Cl -0.019448 -0.019332 4 Cl -0.000013 -0.000004 5 Cl -0.019448 -0.019332 6 Br -0.000002 -0.000013 7 Br 34.733096 -0.017508 8 Cl -0.017508 16.841155 Mulliken charges: 1 1 Al 0.493277 2 Al 0.493257 3 Cl -0.159335 4 Cl -0.195369 5 Cl -0.159335 6 Br -0.138545 7 Br -0.138559 8 Cl -0.195389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493277 2 Al 0.493257 3 Cl -0.159335 4 Cl -0.195369 5 Cl -0.159335 6 Br -0.138545 7 Br -0.138559 8 Cl -0.195389 APT charges: 1 1 Al 1.773062 2 Al 1.773075 3 Cl -0.708316 4 Cl -0.580918 5 Cl -0.708316 6 Br -0.483822 7 Br -0.483853 8 Cl -0.580912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.773062 2 Al 1.773075 3 Cl -0.708316 4 Cl -0.580918 5 Cl -0.708316 6 Br -0.483822 7 Br -0.483853 8 Cl -0.580912 Electronic spatial extent (au): = 4838.1329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0015 Z= 0.0000 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.4798 YY= -120.1063 ZZ= -108.9159 XY= 3.2246 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3124 YY= -4.9390 ZZ= 6.2514 XY= 3.2246 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0309 YYY= 0.0400 ZZZ= 0.0000 XYY= -0.0085 XXY= 0.0139 XXZ= 0.0000 XZZ= -0.0077 YZZ= 0.0090 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207.3187 YYYY= -1451.5770 ZZZZ= -524.0372 XXXY= 186.2655 XXXZ= 0.0143 YYYX= 177.3544 YYYZ= -0.0052 ZZZX= 0.0133 ZZZY= -0.0045 XXYY= -780.2402 XXZZ= -614.2099 YYZZ= -328.3990 XXYZ= -0.0022 YYXZ= 0.0050 ZZXY= 39.4773 N-N= 1.673661011348D+03 E-N=-2.114346455661D+04 KE= 7.430279739317D+03 Exact polarizability: 127.918 3.219 117.804 0.000 0.000 87.186 Approx polarizability: 169.987 12.199 176.869 0.000 0.000 136.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1765 -1.5548 -0.0043 0.0027 0.0110 0.3832 Low frequencies --- 14.8169 52.4385 73.7073 Diagonal vibrational polarizability: 106.3512783 55.7938142 34.5567945 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.8168 52.4385 73.7073 Red. masses -- 43.7390 46.5955 52.4404 Frc consts -- 0.0057 0.0755 0.1679 IR Inten -- 0.3213 0.0123 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.11 0.00 0.00 0.00 0.15 -0.20 -0.15 0.00 2 13 0.06 -0.11 0.00 0.00 0.00 0.15 0.20 0.15 0.00 3 17 -0.04 -0.39 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 4 17 0.47 -0.07 0.00 0.00 0.00 0.56 0.44 0.17 0.00 5 17 -0.04 -0.39 0.00 0.00 0.00 0.16 0.00 0.00 0.08 6 35 -0.21 0.24 0.00 0.00 0.00 -0.37 0.44 -0.13 0.00 7 35 -0.21 0.24 0.00 0.00 0.00 -0.37 -0.44 0.13 0.00 8 17 0.47 -0.07 0.00 0.00 0.00 0.56 -0.44 -0.17 0.00 4 5 6 A A A Frequencies -- 105.1174 115.7283 121.9409 Red. masses -- 39.0468 36.5247 34.9264 Frc consts -- 0.2542 0.2882 0.3060 IR Inten -- 0.0000 0.0001 7.0120 Atom AN X Y Z X Y Z X Y Z 1 13 -0.05 -0.29 0.00 0.00 0.00 0.09 0.00 0.00 0.33 2 13 0.05 0.29 0.00 0.00 0.00 -0.09 0.00 0.00 0.33 3 17 0.00 0.00 0.04 0.31 0.57 0.00 0.00 0.00 0.46 4 17 -0.54 0.24 0.00 0.00 0.00 -0.24 0.00 0.00 -0.40 5 17 0.00 0.00 -0.04 -0.31 -0.57 0.00 0.00 0.00 0.46 6 35 0.20 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.14 7 35 -0.20 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.14 8 17 0.54 -0.24 0.00 0.00 0.00 0.24 0.00 0.00 -0.40 7 8 9 A A A Frequencies -- 124.0698 160.3386 161.8387 Red. masses -- 37.6352 31.3538 38.9670 Frc consts -- 0.3413 0.4749 0.6013 IR Inten -- 11.6640 0.0000 6.9576 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 -0.19 0.00 0.00 0.00 0.53 -0.03 -0.19 0.00 2 13 0.25 -0.19 0.00 0.00 0.00 -0.53 -0.03 -0.19 0.00 3 17 0.32 -0.07 0.00 0.33 -0.18 0.00 0.27 0.50 0.00 4 17 -0.42 -0.27 0.00 0.00 0.00 0.27 0.24 -0.18 0.00 5 17 0.32 -0.07 0.00 -0.33 0.18 0.00 0.27 0.50 0.00 6 35 -0.04 0.21 0.00 0.00 0.00 0.10 -0.21 -0.08 0.00 7 35 -0.04 0.21 0.00 0.00 0.00 -0.10 -0.21 -0.08 0.00 8 17 -0.42 -0.27 0.00 0.00 0.00 -0.27 0.24 -0.18 0.00 10 11 12 A A A Frequencies -- 194.6190 264.7144 285.3947 Red. masses -- 36.3198 31.0304 37.8575 Frc consts -- 0.8105 1.2811 1.8167 IR Inten -- 0.0000 0.0000 33.8818 Atom AN X Y Z X Y Z X Y Z 1 13 0.32 -0.29 0.00 0.00 0.00 -0.50 -0.08 0.20 0.00 2 13 -0.32 0.29 0.00 0.00 0.00 0.50 -0.08 0.20 0.00 3 17 0.00 0.00 0.28 0.47 -0.18 0.00 0.47 -0.23 0.00 4 17 0.09 0.42 0.00 0.00 0.00 0.04 -0.06 0.37 0.00 5 17 0.00 0.00 -0.28 -0.47 0.18 0.00 0.47 -0.23 0.00 6 35 -0.12 -0.18 0.00 0.00 0.00 0.02 -0.16 -0.13 0.00 7 35 0.12 0.18 0.00 0.00 0.00 -0.02 -0.16 -0.13 0.00 8 17 -0.09 -0.42 0.00 0.00 0.00 -0.04 -0.06 0.37 0.00 13 14 15 A A A Frequencies -- 309.8493 412.5270 430.4058 Red. masses -- 36.7175 29.3374 30.4827 Frc consts -- 2.0769 2.9416 3.3271 IR Inten -- 0.0000 137.5165 412.5920 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.10 0.00 0.00 0.00 0.60 0.63 -0.07 0.00 2 13 -0.05 -0.10 0.00 0.00 0.00 0.60 0.63 -0.07 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.18 0.05 0.00 4 17 0.05 -0.25 0.00 0.00 0.00 -0.04 -0.04 0.20 0.00 5 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.18 0.05 0.00 6 35 0.12 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.09 0.00 7 35 -0.12 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.09 0.00 8 17 -0.05 0.25 0.00 0.00 0.00 -0.04 -0.04 0.20 0.00 16 17 18 A A A Frequencies -- 470.6836 577.5505 585.2979 Red. masses -- 29.8375 29.4289 29.3760 Frc consts -- 3.8947 5.7837 5.9292 IR Inten -- 0.0003 0.0078 306.6790 Atom AN X Y Z X Y Z X Y Z 1 13 0.65 -0.04 0.00 0.10 0.61 0.00 0.15 0.60 0.00 2 13 -0.65 0.04 0.00 -0.10 -0.60 0.00 0.15 0.61 0.00 3 17 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 -0.02 0.00 4 17 0.04 -0.14 0.00 -0.03 0.34 0.00 0.03 -0.33 0.00 5 17 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 -0.02 0.00 6 35 0.11 0.08 0.00 0.06 0.05 0.00 -0.06 -0.05 0.00 7 35 -0.11 -0.08 0.00 -0.06 -0.05 0.00 -0.06 -0.05 0.00 8 17 -0.04 0.14 0.00 0.03 -0.34 0.00 0.03 -0.32 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2884.827317761.662989311.32620 X 0.99967 -0.02569 0.00001 Y 0.02569 0.99967 -0.00001 Z -0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03002 0.01116 0.00930 Rotational constants (GHZ): 0.62560 0.23252 0.19382 Zero-point vibrational energy 26682.9 (Joules/Mol) 6.37738 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.32 75.45 106.05 151.24 166.51 (Kelvin) 175.45 178.51 230.69 232.85 280.01 380.86 410.62 445.80 593.53 619.26 677.21 830.97 842.11 Zero-point correction= 0.010163 (Hartree/Particle) Thermal correction to Energy= 0.022632 Thermal correction to Enthalpy= 0.023576 Thermal correction to Gibbs Free Energy= -0.033930 Sum of electronic and zero-point Energies= -7469.527455 Sum of electronic and thermal Energies= -7469.514986 Sum of electronic and thermal Enthalpies= -7469.514042 Sum of electronic and thermal Free Energies= -7469.571548 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.202 36.658 121.032 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.699 Vibrational 12.424 30.697 43.866 Vibration 1 0.593 1.986 7.230 Vibration 2 0.596 1.977 4.723 Vibration 3 0.599 1.966 4.052 Vibration 4 0.605 1.945 3.357 Vibration 5 0.608 1.936 3.170 Vibration 6 0.609 1.931 3.069 Vibration 7 0.610 1.929 3.036 Vibration 8 0.622 1.891 2.546 Vibration 9 0.622 1.889 2.528 Vibration 10 0.635 1.847 2.183 Vibration 11 0.671 1.738 1.630 Vibration 12 0.683 1.701 1.501 Vibration 13 0.699 1.655 1.363 Vibration 14 0.776 1.443 0.918 Vibration 15 0.792 1.404 0.857 Vibration 16 0.828 1.315 0.736 Vibration 17 0.934 1.080 0.490 Vibration 18 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.404423D+16 15.606836 35.936067 Total V=0 0.191196D+21 20.281479 46.699830 Vib (Bot) 0.301841D+01 0.479778 1.104731 Vib (Bot) 1 0.139828D+02 1.145594 2.637827 Vib (Bot) 2 0.394124D+01 0.595633 1.371496 Vib (Bot) 3 0.279669D+01 0.446644 1.028436 Vib (Bot) 4 0.195039D+01 0.290121 0.668028 Vib (Bot) 5 0.176756D+01 0.247373 0.569598 Vib (Bot) 6 0.167511D+01 0.224044 0.515881 Vib (Bot) 7 0.164554D+01 0.216308 0.498068 Vib (Bot) 8 0.126074D+01 0.100624 0.231695 Vib (Bot) 9 0.124847D+01 0.096378 0.221919 Vib (Bot) 10 0.102662D+01 0.011411 0.026276 Vib (Bot) 11 0.732027D+00 -0.135473 -0.311938 Vib (Bot) 12 0.671738D+00 -0.172800 -0.397887 Vib (Bot) 13 0.610327D+00 -0.214437 -0.493760 Vib (Bot) 14 0.428062D+00 -0.368493 -0.848487 Vib (Bot) 15 0.404696D+00 -0.392871 -0.904619 Vib (Bot) 16 0.358154D+00 -0.445930 -1.026793 Vib (Bot) 17 0.264489D+00 -0.577592 -1.329955 Vib (Bot) 18 0.258967D+00 -0.586756 -1.351055 Vib (V=0) 0.142699D+06 5.154421 11.868494 Vib (V=0) 1 0.144917D+02 1.161120 2.673578 Vib (V=0) 2 0.447283D+01 0.650583 1.498022 Vib (V=0) 3 0.334103D+01 0.523881 1.206280 Vib (V=0) 4 0.251346D+01 0.400272 0.921659 Vib (V=0) 5 0.233691D+01 0.368643 0.848831 Vib (V=0) 6 0.224814D+01 0.351824 0.810105 Vib (V=0) 7 0.221983D+01 0.346319 0.797429 Vib (V=0) 8 0.185626D+01 0.268640 0.618566 Vib (V=0) 9 0.184487D+01 0.265966 0.612409 Vib (V=0) 10 0.164191D+01 0.215349 0.495860 Vib (V=0) 11 0.138649D+01 0.141917 0.326775 Vib (V=0) 12 0.133740D+01 0.126260 0.290724 Vib (V=0) 13 0.128899D+01 0.110248 0.253856 Vib (V=0) 14 0.115821D+01 0.063786 0.146874 Vib (V=0) 15 0.114326D+01 0.058144 0.133881 Vib (V=0) 16 0.111504D+01 0.047290 0.108890 Vib (V=0) 17 0.106565D+01 0.027613 0.063580 Vib (V=0) 18 0.106308D+01 0.026568 0.061174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.516880D+07 6.713389 15.458151 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000003737 -0.000002983 -0.000000183 2 13 0.000021122 -0.000002462 0.000000180 3 17 0.000007362 0.000001897 -0.000000332 4 17 -0.000004784 -0.000003275 -0.000000022 5 17 0.000007589 0.000001902 0.000000336 6 35 -0.000011266 0.000004441 -0.000000019 7 35 -0.000007061 0.000000373 0.000000019 8 17 -0.000009225 0.000000107 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021122 RMS 0.000006157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017446 RMS 0.000007063 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00150 0.02990 0.03539 0.04143 0.04319 Eigenvalues --- 0.05009 0.05911 0.06666 0.07367 0.07755 Eigenvalues --- 0.08630 0.09665 0.09824 0.12108 0.15720 Eigenvalues --- 0.15867 0.17420 0.17577 Angle between quadratic step and forces= 68.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063717 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34183 -0.00001 0.00000 -0.00009 -0.00009 4.34175 R2 4.34184 -0.00001 0.00000 -0.00009 -0.00009 4.34175 R3 4.21133 0.00000 0.00000 -0.00002 -0.00002 4.21132 R4 3.96244 -0.00001 0.00000 -0.00003 -0.00003 3.96241 R5 4.34179 0.00000 0.00000 -0.00004 -0.00004 4.34175 R6 3.96239 0.00000 0.00000 0.00002 0.00002 3.96241 R7 4.34179 0.00000 0.00000 -0.00004 -0.00004 4.34175 R8 4.21130 0.00000 0.00000 0.00002 0.00002 4.21132 A1 1.58349 0.00001 0.00000 0.00009 0.00009 1.58357 A2 1.92668 -0.00001 0.00000 -0.00011 -0.00011 1.92657 A3 1.90174 -0.00001 0.00000 -0.00008 -0.00008 1.90166 A4 1.92668 -0.00001 0.00000 -0.00011 -0.00011 1.92657 A5 1.90173 -0.00001 0.00000 -0.00007 -0.00007 1.90166 A6 2.14196 0.00001 0.00000 0.00023 0.00023 2.14219 A7 1.90165 0.00000 0.00000 0.00001 0.00001 1.90166 A8 1.58351 0.00001 0.00000 0.00006 0.00006 1.58357 A9 1.92641 0.00001 0.00000 0.00016 0.00016 1.92657 A10 1.90165 0.00000 0.00000 0.00001 0.00001 1.90166 A11 2.14249 -0.00002 0.00000 -0.00030 -0.00030 2.14219 A12 1.92641 0.00001 0.00000 0.00016 0.00016 1.92657 A13 1.55809 -0.00001 0.00000 -0.00008 -0.00008 1.55802 A14 1.55809 -0.00001 0.00000 -0.00008 -0.00008 1.55802 D1 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D2 1.95722 0.00000 0.00000 -0.00056 -0.00056 1.95666 D3 -1.92573 0.00000 0.00000 -0.00041 -0.00041 -1.92614 D4 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D5 -1.95723 0.00000 0.00000 0.00056 0.00056 -1.95666 D6 1.92573 0.00000 0.00000 0.00041 0.00041 1.92614 D7 -1.92656 -0.00001 0.00000 0.00043 0.00043 -1.92614 D8 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D9 1.95597 0.00001 0.00000 0.00069 0.00069 1.95666 D10 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D11 1.92656 0.00001 0.00000 -0.00042 -0.00042 1.92614 D12 -1.95597 -0.00001 0.00000 -0.00069 -0.00069 -1.95666 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001743 0.001800 YES RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-1.422084D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2976 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2976 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2285 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2976 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0968 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2976 -DE/DX = 0.0 ! ! R8 R(2,6) 2.2285 -DE/DX = 0.0 ! ! A1 A(3,1,5) 90.7271 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.3905 -DE/DX = 0.0 ! ! A3 A(3,1,8) 108.9614 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.3904 -DE/DX = 0.0 ! ! A5 A(5,1,8) 108.9613 -DE/DX = 0.0 ! ! A6 A(7,1,8) 122.7253 -DE/DX = 0.0 ! ! A7 A(3,2,4) 108.9564 -DE/DX = 0.0 ! ! A8 A(3,2,5) 90.7284 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.375 -DE/DX = 0.0 ! ! A10 A(4,2,5) 108.9565 -DE/DX = 0.0 ! ! A11 A(4,2,6) 122.7556 -DE/DX = 0.0 ! ! A12 A(5,2,6) 110.3751 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.2723 -DE/DX = 0.0 ! ! A14 A(1,5,2) 89.2723 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 0.0266 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 112.1407 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -110.336 -DE/DX = 0.0 ! ! D4 D(3,1,5,2) -0.0266 -DE/DX = 0.0 ! ! D5 D(7,1,5,2) -112.1408 -DE/DX = 0.0 ! ! D6 D(8,1,5,2) 110.3362 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -110.3838 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -0.0266 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 112.0691 -DE/DX = 0.0 ! ! D10 D(3,2,5,1) 0.0266 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) 110.3837 -DE/DX = 0.0 ! ! D12 D(6,2,5,1) -112.069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-004|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|M Z5717|15-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R B3LYP/6-31G(d,p) Freq||isomer f trial 0||0,1|Al,1.630023843,0.45847371 88,0.0000190002|Al,-1.5983564295,0.4225966625,-0.0000219869|Cl,0.01579 10938,0.4410734714,1.6349232324|Cl,-2.5890344912,2.2706108694,-0.00003 68537|Cl,0.0158283072,0.4410629179,-1.6349262439|Br,-2.6804546251,-1.5 255777548,-0.0000258235|Br,2.7142053512,2.4055102585,0.0000228154|Cl,2 .6197244907,-1.3900928938,0.0000339102||Version=EM64W-G09RevD.01|State =1-A|HF=-7469.537618|RMSD=4.568e-009|RMSF=6.157e-006|ZeroPoint=0.01016 3|Thermal=0.0226318|Dipole=-0.0004869,0.0004476,0.|DipoleDeriv=2.20357 97,0.0990508,0.0000105,0.0647134,1.8759925,-0.0000013,0.0000106,-0.000 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1,0.00549081,-0.00301391,0.00084360,-0.00000002,0.,0.00068661,-0.00549 096,0.00301401,0.00084339,-0.00000002,0.,0.00058037,0.,0.00000001,0.00 267309,0.00000058,-0.00000103,0.00827037||0.00000374,0.00000298,0.0000 0018,-0.00002112,0.00000246,-0.00000018,-0.00000736,-0.00000190,0.0000 0033,0.00000478,0.00000327,0.00000002,-0.00000759,-0.00000190,-0.00000 034,0.00001127,-0.00000444,0.00000002,0.00000706,-0.00000037,-0.000000 02,0.00000922,-0.00000011,-0.00000002|||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 16:58:09 2019.