Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6808. 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 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_ b_2.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 b trial 2 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.26956 0.50565 0.17742 Al 1.94477 -0.22531 0.22586 Br 0.38954 0.22126 -1.59294 Br -2.78041 -1.13598 0.12116 Cl -1.81113 2.52776 0.32199 Cl 0.30127 0.05166 1.80097 Cl 2.56294 -2.22936 0.20217 Cl 3.35298 1.31882 0.39663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4429 estimate D2E/DX2 ! ! R2 R(1,4) 2.2318 estimate D2E/DX2 ! ! R3 R(1,5) 2.0984 estimate D2E/DX2 ! ! R4 R(1,6) 2.3042 estimate D2E/DX2 ! ! R5 R(2,3) 2.4344 estimate D2E/DX2 ! ! R6 R(2,6) 2.2932 estimate D2E/DX2 ! ! R7 R(2,7) 2.0974 estimate D2E/DX2 ! ! R8 R(2,8) 2.0968 estimate D2E/DX2 ! ! A1 A(3,1,4) 110.8466 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.7183 estimate D2E/DX2 ! ! A3 A(3,1,6) 91.4148 estimate D2E/DX2 ! ! A4 A(4,1,5) 122.4025 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.5324 estimate D2E/DX2 ! ! A6 A(5,1,6) 108.4976 estimate D2E/DX2 ! ! A7 A(3,2,6) 91.9004 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.8019 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.7825 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.5357 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.6602 estimate D2E/DX2 ! ! A12 A(7,2,8) 120.4398 estimate D2E/DX2 ! ! A13 A(1,3,2) 85.0547 estimate D2E/DX2 ! ! A14 A(1,6,2) 91.628 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -111.8865 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 109.9028 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -0.3389 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 0.3586 estimate D2E/DX2 ! ! D5 D(4,1,6,2) 113.0939 estimate D2E/DX2 ! ! D6 D(5,1,6,2) -110.9965 estimate D2E/DX2 ! ! D7 D(6,2,3,1) 0.3406 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 112.088 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -111.5382 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -0.3599 estimate D2E/DX2 ! ! D11 D(7,2,6,1) -113.2405 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 112.5228 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 -1.269564 0.505651 0.177423 2 13 0 1.944766 -0.225308 0.225855 3 35 0 0.389535 0.221258 -1.592942 4 35 0 -2.780413 -1.135984 0.121161 5 17 0 -1.811125 2.527761 0.321985 6 17 0 0.301274 0.051661 1.800972 7 17 0 2.562935 -2.229358 0.202167 8 17 0 3.352980 1.318815 0.396625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.296751 0.000000 3 Br 2.442884 2.434376 0.000000 4 Br 2.231770 4.813274 3.850821 0.000000 5 Cl 2.098360 4.657826 3.718845 3.795112 0.000000 6 Cl 2.304246 2.293201 3.399295 3.705275 3.575011 7 Cl 4.708390 2.097358 3.735184 5.454667 6.463508 8 Cl 4.698638 2.096794 3.734302 6.612142 5.304253 6 7 8 6 Cl 0.000000 7 Cl 3.588082 0.000000 8 Cl 3.590373 3.640263 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 1.269564 0.505651 -0.177423 2 13 0 -1.944766 -0.225308 -0.225855 3 35 0 -0.389535 0.221258 1.592942 4 35 0 2.780413 -1.135984 -0.121161 5 17 0 1.811125 2.527761 -0.321985 6 17 0 -0.301274 0.051661 -1.800972 7 17 0 -2.562935 -2.229358 -0.202167 8 17 0 -3.352980 1.318815 -0.396625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5622972 0.2753595 0.2430115 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 1736.3828869325 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= 6.79D-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) = -7469.53989439 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -- -482.98219-482.92868-101.60327-101.55064-101.55032 Alpha occ. eigenvalues -- -101.55010 -61.94421 -61.89113 -56.46055 -56.46018 Alpha occ. eigenvalues -- -56.45876 -56.40804 -56.40623 -56.40617 -56.16972 Alpha occ. eigenvalues -- -56.16798 -9.52363 -9.46923 -9.46890 -9.46869 Alpha occ. eigenvalues -- -8.65311 -8.60045 -7.28246 -7.28152 -7.27813 Alpha occ. eigenvalues -- -7.22961 -7.22928 -7.22907 -7.22498 -7.22477 Alpha occ. eigenvalues -- -7.22467 -7.22446 -7.22445 -7.22424 -6.59955 Alpha occ. eigenvalues -- -6.59917 -6.59395 -6.54946 -6.54285 -6.54259 Alpha occ. eigenvalues -- -4.24706 -4.24560 -2.80163 -2.80077 -2.80024 Alpha occ. eigenvalues -- -2.79927 -2.79895 -2.79749 -2.71775 -2.71759 Alpha occ. eigenvalues -- -2.71338 -2.71310 -2.71186 -2.66593 -2.66398 Alpha occ. eigenvalues -- -2.66377 -2.65849 -2.65849 -0.89355 -0.84081 Alpha occ. eigenvalues -- -0.83361 -0.82745 -0.82523 -0.78253 -0.49964 Alpha occ. eigenvalues -- -0.49466 -0.44289 -0.42666 -0.42189 -0.40134 Alpha occ. eigenvalues -- -0.39450 -0.39310 -0.38313 -0.36523 -0.35342 Alpha occ. eigenvalues -- -0.35176 -0.34559 -0.34374 -0.33910 -0.33362 Alpha occ. eigenvalues -- -0.32169 -0.31810 Alpha virt. eigenvalues -- -0.05465 -0.04640 -0.02673 0.01620 0.02223 Alpha virt. eigenvalues -- 0.03105 0.03606 0.04838 0.08013 0.10854 Alpha virt. eigenvalues -- 0.13332 0.14520 0.15079 0.16185 0.18208 Alpha virt. eigenvalues -- 0.19942 0.23565 0.27311 0.30211 0.31344 Alpha virt. eigenvalues -- 0.31480 0.33160 0.33770 0.35309 0.36127 Alpha virt. eigenvalues -- 0.37473 0.39165 0.40087 0.40831 0.43191 Alpha virt. eigenvalues -- 0.43539 0.44215 0.44405 0.46516 0.48053 Alpha virt. eigenvalues -- 0.48729 0.49951 0.51135 0.51680 0.52786 Alpha virt. eigenvalues -- 0.53904 0.54940 0.55832 0.56337 0.57680 Alpha virt. eigenvalues -- 0.59884 0.60277 0.62208 0.63195 0.64357 Alpha virt. eigenvalues -- 0.64614 0.65523 0.67489 0.67807 0.69328 Alpha virt. eigenvalues -- 0.70660 0.74562 0.81941 0.82900 0.85299 Alpha virt. eigenvalues -- 0.85596 0.85638 0.85808 0.86012 0.86433 Alpha virt. eigenvalues -- 0.88590 0.92944 0.93476 0.94554 0.95069 Alpha virt. eigenvalues -- 0.95941 0.98115 0.98931 1.01424 1.03997 Alpha virt. eigenvalues -- 1.08233 1.11794 1.23776 1.25750 1.28229 Alpha virt. eigenvalues -- 1.65275 1.70110 2.03526 2.06054 4.22384 Alpha virt. eigenvalues -- 4.25649 4.27588 4.28181 8.71749 8.76937 Alpha virt. eigenvalues -- 75.91150 76.87056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.246851 -0.017898 0.222153 0.461768 0.411124 0.189679 2 Al -0.017898 11.236970 0.228964 -0.003396 -0.003367 0.198685 3 Br 0.222153 0.228964 34.794059 -0.018967 -0.018981 -0.046189 4 Br 0.461768 -0.003396 -0.018967 34.741236 -0.017581 -0.019566 5 Cl 0.411124 -0.003367 -0.018981 -0.017581 16.844022 -0.019131 6 Cl 0.189679 0.198685 -0.046189 -0.019566 -0.019131 16.898836 7 Cl -0.003305 0.414536 -0.018213 -0.000006 -0.000003 -0.018503 8 Cl -0.003449 0.414910 -0.018253 -0.000002 0.000013 -0.018399 7 8 1 Al -0.003305 -0.003449 2 Al 0.414536 0.414910 3 Br -0.018213 -0.018253 4 Br -0.000006 -0.000002 5 Cl -0.000003 0.000013 6 Cl -0.018503 -0.018399 7 Cl 16.841487 -0.018152 8 Cl -0.018152 16.839598 Mulliken charges: 1 1 Al 0.493077 2 Al 0.530595 3 Br -0.124574 4 Br -0.143485 5 Cl -0.196096 6 Cl -0.165412 7 Cl -0.197840 8 Cl -0.196265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493077 2 Al 0.530595 3 Br -0.124574 4 Br -0.143485 5 Cl -0.196096 6 Cl -0.165412 7 Cl -0.197840 8 Cl -0.196265 Electronic spatial extent (au): = 4295.5377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5775 Y= -0.3308 Z= 0.8190 Tot= 1.0553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.0444 YY= -119.9760 ZZ= -107.2790 XY= -1.9677 XZ= -0.7299 YZ= 0.8104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9446 YY= -3.8762 ZZ= 8.8208 XY= -1.9677 XZ= -0.7299 YZ= 0.8104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 81.1770 YYY= -29.3487 ZZZ= 41.4456 XYY= 26.1693 XXY= -13.7323 XXZ= 16.9107 XZZ= 18.7173 YZZ= -7.2949 YYZ= 14.9258 XYZ= 0.3158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3105.4226 YYYY= -1315.2298 ZZZZ= -656.2934 XXXY= -104.5403 XXXZ= -33.7533 YYYX= -115.2713 YYYZ= 12.8783 ZZZX= -25.6622 ZZZY= 14.8152 XXYY= -744.1078 XXZZ= -601.8419 YYZZ= -334.3400 XXYZ= 7.0455 YYXZ= -8.2645 ZZXY= -24.8923 N-N= 1.736382886933D+03 E-N=-2.126794381518D+04 KE= 7.430170197807D+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 0.000032743 -0.000089168 0.000016166 2 13 0.000014359 -0.000075170 -0.000042785 3 35 0.000038661 -0.000000547 0.000033171 4 35 -0.000021743 0.000034597 -0.000003283 5 17 -0.000023265 0.000019790 0.000007092 6 17 -0.000004455 0.000054793 -0.000013832 7 17 -0.000018885 0.000032418 -0.000010587 8 17 -0.000017416 0.000023286 0.000014060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089168 RMS 0.000034161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056633 RMS 0.000026394 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08641 0.08813 0.09843 0.12644 Eigenvalues --- 0.13735 0.13844 0.13956 0.13979 0.14743 Eigenvalues --- 0.15285 0.16009 0.16495 0.17697 0.25000 Eigenvalues --- 0.25388 0.25464 0.25507 RFO step: Lambda=-1.53151552D-07 EMin= 2.30080269D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036880 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61638 0.00001 0.00000 0.00009 0.00009 4.61647 R2 4.21743 -0.00001 0.00000 -0.00009 -0.00009 4.21735 R3 3.96533 0.00003 0.00000 0.00010 0.00010 3.96543 R4 4.35439 -0.00002 0.00000 -0.00018 -0.00018 4.35422 R5 4.60030 -0.00004 0.00000 -0.00046 -0.00046 4.59984 R6 4.33352 0.00001 0.00000 0.00007 0.00007 4.33359 R7 3.96343 -0.00004 0.00000 -0.00014 -0.00014 3.96329 R8 3.96237 0.00001 0.00000 0.00003 0.00003 3.96239 A1 1.93464 0.00004 0.00000 0.00021 0.00021 1.93485 A2 1.91494 0.00000 0.00000 0.00002 0.00002 1.91496 A3 1.59549 -0.00002 0.00000 -0.00008 -0.00008 1.59541 A4 2.13633 -0.00006 0.00000 -0.00032 -0.00032 2.13601 A5 1.91170 0.00005 0.00000 0.00034 0.00034 1.91204 A6 1.89364 -0.00001 0.00000 -0.00010 -0.00010 1.89354 A7 1.60396 -0.00001 0.00000 0.00000 0.00000 1.60396 A8 1.93386 0.00000 0.00000 -0.00006 -0.00006 1.93380 A9 1.93352 -0.00001 0.00000 -0.00004 -0.00004 1.93348 A10 1.91176 0.00003 0.00000 0.00016 0.00016 1.91192 A11 1.91393 -0.00005 0.00000 -0.00033 -0.00033 1.91360 A12 2.10207 0.00004 0.00000 0.00021 0.00021 2.10228 A13 1.48448 0.00001 0.00000 0.00007 0.00007 1.48455 A14 1.59921 0.00001 0.00000 0.00002 0.00002 1.59923 D1 -1.95279 -0.00004 0.00000 0.00011 0.00011 -1.95268 D2 1.91817 0.00000 0.00000 0.00034 0.00034 1.91851 D3 -0.00592 0.00002 0.00000 0.00048 0.00048 -0.00544 D4 0.00626 -0.00002 0.00000 -0.00050 -0.00050 0.00575 D5 1.97386 0.00002 0.00000 -0.00025 -0.00025 1.97361 D6 -1.93725 -0.00002 0.00000 -0.00048 -0.00048 -1.93773 D7 0.00595 -0.00002 0.00000 -0.00048 -0.00048 0.00547 D8 1.95630 0.00000 0.00000 -0.00032 -0.00032 1.95599 D9 -1.94671 0.00004 0.00000 -0.00011 -0.00011 -1.94682 D10 -0.00628 0.00002 0.00000 0.00051 0.00051 -0.00578 D11 -1.97642 0.00002 0.00000 0.00054 0.00054 -1.97588 D12 1.96389 0.00000 0.00000 0.00040 0.00040 1.96429 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-7.657714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4429 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2318 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0984 -DE/DX = 0.0 ! ! R4 R(1,6) 2.3042 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4344 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2932 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0974 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0968 -DE/DX = 0.0 ! ! A1 A(3,1,4) 110.8466 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.7183 -DE/DX = 0.0 ! ! A3 A(3,1,6) 91.4148 -DE/DX = 0.0 ! ! A4 A(4,1,5) 122.4025 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 109.5324 -DE/DX = 0.0001 ! ! A6 A(5,1,6) 108.4976 -DE/DX = 0.0 ! ! A7 A(3,2,6) 91.9004 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.8019 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.7825 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.5357 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.6602 -DE/DX = -0.0001 ! ! A12 A(7,2,8) 120.4398 -DE/DX = 0.0 ! ! A13 A(1,3,2) 85.0547 -DE/DX = 0.0 ! ! A14 A(1,6,2) 91.628 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -111.8865 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 109.9028 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -0.3389 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 0.3586 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) 113.0939 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) -110.9965 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) 0.3406 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 112.088 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.5382 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -0.3599 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) -113.2405 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 112.5228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.269564 0.505651 0.177423 2 13 0 1.944766 -0.225308 0.225855 3 35 0 0.389535 0.221258 -1.592942 4 35 0 -2.780413 -1.135984 0.121161 5 17 0 -1.811125 2.527761 0.321985 6 17 0 0.301274 0.051661 1.800972 7 17 0 2.562935 -2.229358 0.202167 8 17 0 3.352980 1.318815 0.396625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.296751 0.000000 3 Br 2.442884 2.434376 0.000000 4 Br 2.231770 4.813274 3.850821 0.000000 5 Cl 2.098360 4.657826 3.718845 3.795112 0.000000 6 Cl 2.304246 2.293201 3.399295 3.705275 3.575011 7 Cl 4.708390 2.097358 3.735184 5.454667 6.463508 8 Cl 4.698638 2.096794 3.734302 6.612142 5.304253 6 7 8 6 Cl 0.000000 7 Cl 3.588082 0.000000 8 Cl 3.590373 3.640263 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 1.269564 0.505651 -0.177423 2 13 0 -1.944766 -0.225308 -0.225855 3 35 0 -0.389535 0.221258 1.592942 4 35 0 2.780413 -1.135984 -0.121161 5 17 0 1.811125 2.527761 -0.321985 6 17 0 -0.301274 0.051661 -1.800972 7 17 0 -2.562935 -2.229358 -0.202167 8 17 0 -3.352980 1.318815 -0.396625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5622972 0.2753595 0.2430115 1|1| IMPERIAL COLLEGE-SKCH-135-043|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MZ 5717|17-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine||isomer b trial 2||0,1|Al,-1.269564,0.505651,0.177 423|Al,1.944766,-0.225308,0.225855|Br,0.389535,0.221258,-1.592942|Br,- 2.780413,-1.135984,0.121161|Cl,-1.811125,2.527761,0.321985|Cl,0.301274 ,0.051661,1.800972|Cl,2.562935,-2.229358,0.202167|Cl,3.35298,1.318815, 0.396625||Version=EM64W-G09RevD.01|State=1-A|HF=-7469.5398944|RMSD=4.8 81e-009|RMSF=3.416e-005|Dipole=-0.2271906,-0.1301503,-0.3222005|Quadru pole=-3.6761766,-2.8818667,6.5580433,1.4629085,-0.5426746,-0.6025378|P G=C01 [X(Al2Br2Cl4)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 16:56:41 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_b_2.chk" ---------------- isomer b trial 2 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.269564,0.505651,0.177423 Al,0,1.944766,-0.225308,0.225855 Br,0,0.389535,0.221258,-1.592942 Br,0,-2.780413,-1.135984,0.121161 Cl,0,-1.811125,2.527761,0.321985 Cl,0,0.301274,0.051661,1.800972 Cl,0,2.562935,-2.229358,0.202167 Cl,0,3.35298,1.318815,0.396625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4429 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.2318 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.0984 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.3042 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.4344 calculate D2E/DX2 analytically ! ! R6 R(2,6) 2.2932 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.0974 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.0968 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 110.8466 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 109.7183 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 91.4148 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 122.4025 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.5324 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 108.4976 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 91.9004 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 110.8019 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 110.7825 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 109.5357 calculate D2E/DX2 analytically ! ! A11 A(6,2,8) 109.6602 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 120.4398 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 85.0547 calculate D2E/DX2 analytically ! ! A14 A(1,6,2) 91.628 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -111.8865 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) 109.9028 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,2) -0.3389 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,2) 0.3586 calculate D2E/DX2 analytically ! ! D5 D(4,1,6,2) 113.0939 calculate D2E/DX2 analytically ! ! D6 D(5,1,6,2) -110.9965 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,1) 0.3406 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,1) 112.088 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) -111.5382 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,1) -0.3599 calculate D2E/DX2 analytically ! ! D11 D(7,2,6,1) -113.2405 calculate D2E/DX2 analytically ! ! D12 D(8,2,6,1) 112.5228 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 -1.269564 0.505651 0.177423 2 13 0 1.944766 -0.225308 0.225855 3 35 0 0.389535 0.221258 -1.592942 4 35 0 -2.780413 -1.135984 0.121161 5 17 0 -1.811125 2.527761 0.321985 6 17 0 0.301274 0.051661 1.800972 7 17 0 2.562935 -2.229358 0.202167 8 17 0 3.352980 1.318815 0.396625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.296751 0.000000 3 Br 2.442884 2.434376 0.000000 4 Br 2.231770 4.813274 3.850821 0.000000 5 Cl 2.098360 4.657826 3.718845 3.795112 0.000000 6 Cl 2.304246 2.293201 3.399295 3.705275 3.575011 7 Cl 4.708390 2.097358 3.735184 5.454667 6.463508 8 Cl 4.698638 2.096794 3.734302 6.612142 5.304253 6 7 8 6 Cl 0.000000 7 Cl 3.588082 0.000000 8 Cl 3.590373 3.640263 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 1.269564 0.505651 -0.177423 2 13 0 -1.944766 -0.225308 -0.225855 3 35 0 -0.389535 0.221258 1.592942 4 35 0 2.780413 -1.135984 -0.121161 5 17 0 1.811125 2.527761 -0.321985 6 17 0 -0.301274 0.051661 -1.800972 7 17 0 -2.562935 -2.229358 -0.202167 8 17 0 -3.352980 1.318815 -0.396625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5622972 0.2753595 0.2430115 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 1736.3828869325 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= 6.79D-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_b_2.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) = -7469.53989439 A.U. after 1 cycles NFock= 1 Conv=0.15D-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 0.16430103D+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=118591366. 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= 1.01D+02 2.98D+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= 1.14D+01 6.94D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 1.86D-01 9.05D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 9.75D-03 1.41D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 3.86D-05 8.60D-04. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.20D-07 5.06D-05. 10 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.38D-10 2.09D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 3.42D-13 6.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.06D-15 Solved reduced A of dimension 157 with 27 vectors. Isotropic polarizability for W= 0.000000 111.41 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 -- -482.98219-482.92868-101.60327-101.55064-101.55032 Alpha occ. eigenvalues -- -101.55010 -61.94421 -61.89113 -56.46055 -56.46018 Alpha occ. eigenvalues -- -56.45876 -56.40804 -56.40623 -56.40617 -56.16972 Alpha occ. eigenvalues -- -56.16798 -9.52363 -9.46923 -9.46890 -9.46869 Alpha occ. eigenvalues -- -8.65311 -8.60045 -7.28246 -7.28152 -7.27813 Alpha occ. eigenvalues -- -7.22961 -7.22928 -7.22907 -7.22498 -7.22477 Alpha occ. eigenvalues -- -7.22467 -7.22446 -7.22445 -7.22424 -6.59955 Alpha occ. eigenvalues -- -6.59917 -6.59395 -6.54946 -6.54285 -6.54259 Alpha occ. eigenvalues -- -4.24706 -4.24560 -2.80163 -2.80077 -2.80024 Alpha occ. eigenvalues -- -2.79927 -2.79895 -2.79749 -2.71775 -2.71759 Alpha occ. eigenvalues -- -2.71338 -2.71310 -2.71186 -2.66593 -2.66398 Alpha occ. eigenvalues -- -2.66377 -2.65849 -2.65849 -0.89355 -0.84081 Alpha occ. eigenvalues -- -0.83361 -0.82745 -0.82523 -0.78253 -0.49964 Alpha occ. eigenvalues -- -0.49466 -0.44289 -0.42666 -0.42189 -0.40134 Alpha occ. eigenvalues -- -0.39450 -0.39310 -0.38313 -0.36523 -0.35342 Alpha occ. eigenvalues -- -0.35176 -0.34559 -0.34374 -0.33910 -0.33362 Alpha occ. eigenvalues -- -0.32169 -0.31810 Alpha virt. eigenvalues -- -0.05465 -0.04640 -0.02673 0.01620 0.02223 Alpha virt. eigenvalues -- 0.03105 0.03606 0.04838 0.08013 0.10854 Alpha virt. eigenvalues -- 0.13332 0.14520 0.15079 0.16185 0.18208 Alpha virt. eigenvalues -- 0.19942 0.23565 0.27311 0.30211 0.31344 Alpha virt. eigenvalues -- 0.31480 0.33160 0.33770 0.35309 0.36127 Alpha virt. eigenvalues -- 0.37473 0.39165 0.40087 0.40831 0.43191 Alpha virt. eigenvalues -- 0.43539 0.44215 0.44405 0.46516 0.48053 Alpha virt. eigenvalues -- 0.48729 0.49951 0.51135 0.51680 0.52786 Alpha virt. eigenvalues -- 0.53904 0.54940 0.55832 0.56337 0.57680 Alpha virt. eigenvalues -- 0.59884 0.60277 0.62208 0.63195 0.64357 Alpha virt. eigenvalues -- 0.64614 0.65523 0.67489 0.67807 0.69328 Alpha virt. eigenvalues -- 0.70660 0.74562 0.81941 0.82900 0.85299 Alpha virt. eigenvalues -- 0.85596 0.85638 0.85808 0.86012 0.86433 Alpha virt. eigenvalues -- 0.88590 0.92944 0.93476 0.94554 0.95069 Alpha virt. eigenvalues -- 0.95941 0.98115 0.98931 1.01424 1.03997 Alpha virt. eigenvalues -- 1.08233 1.11794 1.23776 1.25750 1.28229 Alpha virt. eigenvalues -- 1.65275 1.70110 2.03526 2.06054 4.22384 Alpha virt. eigenvalues -- 4.25649 4.27588 4.28181 8.71749 8.76937 Alpha virt. eigenvalues -- 75.91150 76.87056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.246850 -0.017898 0.222153 0.461768 0.411124 0.189679 2 Al -0.017898 11.236970 0.228964 -0.003396 -0.003367 0.198685 3 Br 0.222153 0.228964 34.794059 -0.018967 -0.018981 -0.046189 4 Br 0.461768 -0.003396 -0.018967 34.741236 -0.017581 -0.019566 5 Cl 0.411124 -0.003367 -0.018981 -0.017581 16.844022 -0.019131 6 Cl 0.189679 0.198685 -0.046189 -0.019566 -0.019131 16.898836 7 Cl -0.003305 0.414536 -0.018213 -0.000006 -0.000003 -0.018503 8 Cl -0.003449 0.414910 -0.018253 -0.000002 0.000013 -0.018399 7 8 1 Al -0.003305 -0.003449 2 Al 0.414536 0.414910 3 Br -0.018213 -0.018253 4 Br -0.000006 -0.000002 5 Cl -0.000003 0.000013 6 Cl -0.018503 -0.018399 7 Cl 16.841487 -0.018152 8 Cl -0.018152 16.839598 Mulliken charges: 1 1 Al 0.493078 2 Al 0.530595 3 Br -0.124574 4 Br -0.143485 5 Cl -0.196096 6 Cl -0.165412 7 Cl -0.197840 8 Cl -0.196265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493078 2 Al 0.530595 3 Br -0.124574 4 Br -0.143485 5 Cl -0.196096 6 Cl -0.165412 7 Cl -0.197840 8 Cl -0.196265 APT charges: 1 1 Al 1.741211 2 Al 1.794005 3 Br -0.587855 4 Br -0.490376 5 Cl -0.587839 6 Cl -0.703455 7 Cl -0.581651 8 Cl -0.584040 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.741211 2 Al 1.794005 3 Br -0.587855 4 Br -0.490376 5 Cl -0.587839 6 Cl -0.703455 7 Cl -0.581651 8 Cl -0.584040 Electronic spatial extent (au): = 4295.5377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5775 Y= -0.3308 Z= 0.8190 Tot= 1.0553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.0444 YY= -119.9760 ZZ= -107.2790 XY= -1.9677 XZ= -0.7299 YZ= 0.8104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9446 YY= -3.8762 ZZ= 8.8208 XY= -1.9677 XZ= -0.7299 YZ= 0.8104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 81.1769 YYY= -29.3487 ZZZ= 41.4456 XYY= 26.1692 XXY= -13.7323 XXZ= 16.9107 XZZ= 18.7173 YZZ= -7.2949 YYZ= 14.9258 XYZ= 0.3158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3105.4227 YYYY= -1315.2298 ZZZZ= -656.2934 XXXY= -104.5403 XXXZ= -33.7533 YYYX= -115.2713 YYYZ= 12.8783 ZZZX= -25.6622 ZZZY= 14.8152 XXYY= -744.1078 XXZZ= -601.8419 YYZZ= -334.3400 XXYZ= 7.0455 YYXZ= -8.2645 ZZXY= -24.8923 N-N= 1.736382886933D+03 E-N=-2.126794381519D+04 KE= 7.430170198653D+03 Exact polarizability: 127.108 -0.831 116.376 0.609 -1.105 90.740 Approx polarizability: 169.215 -5.559 176.646 0.595 -1.609 141.490 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 --- -0.0099 -0.0086 -0.0074 1.5771 1.8810 2.5290 Low frequencies --- 14.5085 58.5774 81.4258 Diagonal vibrational polarizability: 97.0112807 84.6784716 40.5288516 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 -- 14.5082 58.5774 81.4258 Red. masses -- 42.9547 40.3520 43.0951 Frc consts -- 0.0053 0.0816 0.1683 IR Inten -- 0.4783 0.0022 0.0587 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 0.07 0.01 -0.01 0.02 -0.12 0.10 -0.16 0.02 2 13 0.06 -0.03 0.00 0.00 0.00 0.00 -0.24 0.04 0.00 3 35 -0.02 0.27 -0.01 0.08 -0.06 -0.06 -0.13 0.11 -0.10 4 35 -0.26 -0.20 -0.04 -0.04 0.02 0.33 0.39 0.09 -0.02 5 17 0.38 -0.02 0.10 0.01 -0.01 -0.52 0.44 -0.25 0.08 6 17 -0.02 0.37 -0.02 -0.07 0.08 -0.07 -0.09 0.01 0.10 7 17 0.52 -0.18 -0.05 0.02 -0.01 -0.49 -0.34 0.06 -0.05 8 17 -0.30 -0.35 0.06 -0.04 0.03 0.58 -0.50 -0.18 0.13 4 5 6 A A A Frequencies -- 95.0245 108.0940 112.2099 Red. masses -- 45.7783 36.3695 42.8121 Frc consts -- 0.2435 0.2504 0.3176 IR Inten -- 0.3795 0.0448 5.9990 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 -0.17 0.14 0.01 0.30 -0.02 -0.04 0.07 0.28 2 13 0.06 -0.04 0.02 0.07 -0.36 0.01 -0.02 -0.02 0.15 3 35 -0.16 0.40 0.13 0.04 0.08 -0.06 -0.10 -0.10 0.38 4 35 0.10 -0.09 -0.19 -0.21 0.12 -0.03 -0.01 0.09 -0.16 5 17 -0.32 -0.10 0.11 0.43 0.20 0.14 0.26 -0.07 -0.55 6 17 0.14 -0.44 0.09 0.10 -0.24 0.03 0.00 0.11 0.33 7 17 0.12 -0.07 -0.45 -0.47 -0.21 -0.09 -0.01 -0.03 -0.27 8 17 0.17 0.09 0.28 0.28 -0.16 0.12 0.04 -0.02 -0.35 7 8 9 A A A Frequencies -- 123.6636 148.0898 155.2423 Red. masses -- 41.0245 34.7640 36.4305 Frc consts -- 0.3696 0.4492 0.5173 IR Inten -- 8.9033 3.7140 5.3395 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 0.07 0.01 0.19 0.11 0.42 0.02 -0.14 -0.03 2 13 0.10 0.07 0.11 0.16 -0.01 -0.42 0.05 -0.33 0.06 3 35 0.33 0.08 0.08 -0.22 -0.06 -0.06 -0.03 0.16 0.00 4 35 -0.02 -0.18 0.02 0.01 -0.10 -0.08 0.15 -0.09 0.04 5 17 -0.35 0.23 0.01 -0.10 0.16 -0.25 -0.22 -0.09 -0.04 6 17 0.15 0.03 0.13 0.43 0.14 0.01 -0.20 0.63 -0.03 7 17 -0.39 0.22 -0.24 -0.11 0.09 0.28 -0.29 -0.26 0.03 8 17 -0.35 -0.37 -0.21 -0.03 -0.11 0.28 0.39 -0.07 -0.05 10 11 12 A A A Frequencies -- 189.4045 227.5480 267.9200 Red. masses -- 36.2374 34.2535 39.8299 Frc consts -- 0.7659 1.0450 1.6845 IR Inten -- 0.7819 14.4976 5.6333 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.20 0.04 -0.15 -0.08 0.63 0.15 0.21 -0.01 2 13 -0.39 -0.07 0.20 -0.19 -0.07 -0.52 -0.13 -0.05 -0.39 3 35 -0.03 -0.03 -0.23 0.31 0.07 -0.07 0.00 0.01 0.31 4 35 0.07 -0.17 0.00 -0.07 0.09 0.00 0.16 -0.18 0.02 5 17 -0.02 0.36 -0.04 -0.05 -0.22 0.01 0.12 0.41 0.02 6 17 -0.08 -0.03 0.49 -0.17 -0.01 0.10 -0.36 -0.13 -0.48 7 17 0.12 -0.28 -0.04 0.00 -0.17 -0.01 -0.02 -0.15 0.01 8 17 -0.03 0.30 -0.06 -0.07 0.15 -0.02 -0.10 0.13 0.00 13 14 15 A A A Frequencies -- 293.0842 395.8337 435.2005 Red. masses -- 34.4160 29.7878 30.6338 Frc consts -- 1.7418 2.7499 3.4185 IR Inten -- 44.6976 139.0124 282.9805 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.07 -0.28 -0.10 0.05 0.58 0.86 -0.06 0.04 2 13 -0.38 -0.08 0.04 -0.05 0.02 0.62 0.20 0.05 0.06 3 35 0.08 0.03 0.14 0.01 -0.01 -0.12 -0.05 -0.01 0.02 4 35 -0.04 0.04 -0.01 0.03 -0.03 -0.02 -0.15 0.15 0.00 5 17 -0.04 -0.10 0.00 0.02 0.06 -0.05 -0.10 -0.25 0.02 6 17 0.62 0.13 -0.17 0.05 -0.02 -0.48 -0.14 -0.03 -0.12 7 17 -0.09 -0.37 0.05 -0.01 -0.05 -0.05 -0.05 -0.15 0.00 8 17 -0.24 0.30 0.01 -0.03 0.03 -0.05 -0.10 0.11 -0.02 16 17 18 A A A Frequencies -- 498.2277 576.4312 604.7482 Red. masses -- 29.7620 29.4391 29.1350 Frc consts -- 4.3528 5.7633 6.2779 IR Inten -- 87.6697 103.7841 194.9121 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.05 -0.02 -0.03 0.86 -0.05 -0.01 0.12 -0.01 2 13 0.75 0.17 0.02 -0.01 -0.12 0.01 -0.19 0.82 -0.05 3 35 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 35 0.04 -0.04 0.00 0.07 -0.08 0.00 0.01 -0.01 0.00 5 17 0.02 0.04 0.00 -0.12 -0.46 0.03 -0.01 -0.06 0.00 6 17 -0.05 -0.01 0.11 0.00 -0.01 -0.01 0.00 -0.01 0.00 7 17 -0.13 -0.36 0.00 0.02 0.06 0.00 -0.10 -0.35 0.00 8 17 -0.27 0.27 -0.03 -0.03 0.03 0.00 0.24 -0.27 0.03 ------------------- - 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 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 -- 3209.585706554.126587426.56623 X 0.99971 0.02351 0.00571 Y -0.02343 0.99963 -0.01405 Z -0.00604 0.01391 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02699 0.01322 0.01166 Rotational constants (GHZ): 0.56230 0.27536 0.24301 Zero-point vibrational energy 26229.5 (Joules/Mol) 6.26901 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.87 84.28 117.15 136.72 155.52 (Kelvin) 161.44 177.92 213.07 223.36 272.51 327.39 385.48 421.68 569.52 626.16 716.84 829.35 870.10 Zero-point correction= 0.009990 (Hartree/Particle) Thermal correction to Energy= 0.022602 Thermal correction to Enthalpy= 0.023546 Thermal correction to Gibbs Free Energy= -0.034210 Sum of electronic and zero-point Energies= -7469.529904 Sum of electronic and thermal Energies= -7469.517293 Sum of electronic and thermal Enthalpies= -7469.516349 Sum of electronic and thermal Free Energies= -7469.574105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.183 36.752 121.558 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.413 Vibrational 12.405 30.791 44.679 Vibration 1 0.593 1.986 7.272 Vibration 2 0.596 1.974 4.505 Vibration 3 0.600 1.962 3.856 Vibration 4 0.603 1.953 3.554 Vibration 5 0.606 1.943 3.303 Vibration 6 0.607 1.939 3.230 Vibration 7 0.610 1.929 3.042 Vibration 8 0.617 1.905 2.697 Vibration 9 0.620 1.897 2.607 Vibration 10 0.633 1.854 2.234 Vibration 11 0.651 1.799 1.898 Vibration 12 0.673 1.732 1.610 Vibration 13 0.688 1.687 1.456 Vibration 14 0.763 1.479 0.978 Vibration 15 0.796 1.393 0.842 Vibration 16 0.854 1.254 0.663 Vibration 17 0.933 1.082 0.492 Vibration 18 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.544075D+16 15.735659 36.232694 Total V=0 0.214223D+21 20.330867 46.813551 Vib (Bot) 0.469104D+01 0.671269 1.545654 Vib (Bot) 1 0.142803D+02 1.154739 2.658884 Vib (Bot) 2 0.352587D+01 0.547267 1.260128 Vib (Bot) 3 0.252866D+01 0.402890 0.927688 Vib (Bot) 4 0.216176D+01 0.334808 0.770923 Vib (Bot) 5 0.189552D+01 0.277728 0.639491 Vib (Bot) 6 0.182439D+01 0.261118 0.601246 Vib (Bot) 7 0.165111D+01 0.217775 0.501445 Vib (Bot) 8 0.136998D+01 0.136714 0.314796 Vib (Bot) 9 0.130414D+01 0.115323 0.265541 Vib (Bot) 10 0.105691D+01 0.024038 0.055350 Vib (Bot) 11 0.866493D+00 -0.062235 -0.143301 Vib (Bot) 12 0.722103D+00 -0.141401 -0.325588 Vib (Bot) 13 0.651384D+00 -0.186163 -0.428656 Vib (Bot) 14 0.451650D+00 -0.345198 -0.794848 Vib (Bot) 15 0.398735D+00 -0.399316 -0.919458 Vib (Bot) 16 0.330394D+00 -0.480968 -1.107469 Vib (Bot) 17 0.265299D+00 -0.576265 -1.326899 Vib (Bot) 18 0.245706D+00 -0.609585 -1.403621 Vib (V=0) 0.184704D+06 5.266477 12.126511 Vib (V=0) 1 0.147891D+02 1.169942 2.693890 Vib (V=0) 2 0.406115D+01 0.608649 1.401466 Vib (V=0) 3 0.307761D+01 0.488214 1.124155 Vib (V=0) 4 0.271883D+01 0.434382 1.000202 Vib (V=0) 5 0.246035D+01 0.390997 0.900305 Vib (V=0) 6 0.239167D+01 0.378701 0.871990 Vib (V=0) 7 0.222515D+01 0.347360 0.799825 Vib (V=0) 8 0.195837D+01 0.291895 0.672113 Vib (V=0) 9 0.189670D+01 0.277999 0.640116 Vib (V=0) 10 0.166921D+01 0.222512 0.512353 Vib (V=0) 11 0.150040D+01 0.176208 0.405735 Vib (V=0) 12 0.137831D+01 0.139348 0.320860 Vib (V=0) 13 0.132116D+01 0.120955 0.278509 Vib (V=0) 14 0.117379D+01 0.069589 0.160234 Vib (V=0) 15 0.113952D+01 0.056723 0.130610 Vib (V=0) 16 0.109930D+01 0.041116 0.094673 Vib (V=0) 17 0.106602D+01 0.027767 0.063936 Vib (V=0) 18 0.105711D+01 0.024120 0.055539 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.447427D+07 6.650722 15.313854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000032725 -0.000089177 0.000016165 2 13 0.000014360 -0.000075176 -0.000042790 3 35 0.000038658 -0.000000548 0.000033185 4 35 -0.000021717 0.000034624 -0.000003281 5 17 -0.000023260 0.000019770 0.000007089 6 17 -0.000004460 0.000054795 -0.000013840 7 17 -0.000018890 0.000032426 -0.000010588 8 17 -0.000017417 0.000023286 0.000014059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089177 RMS 0.000034163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056632 RMS 0.000026395 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 --- 0.00136 0.02780 0.03373 0.03951 0.04350 Eigenvalues --- 0.04937 0.05824 0.06274 0.07127 0.07582 Eigenvalues --- 0.08378 0.09380 0.09413 0.11598 0.15586 Eigenvalues --- 0.16759 0.17319 0.17842 Angle between quadratic step and forces= 25.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069950 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61638 0.00001 0.00000 0.00033 0.00033 4.61672 R2 4.21743 -0.00001 0.00000 -0.00010 -0.00010 4.21733 R3 3.96533 0.00003 0.00000 0.00026 0.00026 3.96559 R4 4.35439 -0.00002 0.00000 -0.00073 -0.00073 4.35366 R5 4.60030 -0.00004 0.00000 -0.00076 -0.00076 4.59955 R6 4.33352 0.00001 0.00000 0.00055 0.00055 4.33407 R7 3.96343 -0.00004 0.00000 -0.00028 -0.00028 3.96315 R8 3.96237 0.00001 0.00000 0.00006 0.00006 3.96242 A1 1.93464 0.00004 0.00000 0.00047 0.00047 1.93511 A2 1.91494 0.00000 0.00000 -0.00005 -0.00005 1.91489 A3 1.59549 -0.00002 0.00000 -0.00008 -0.00008 1.59541 A4 2.13633 -0.00006 0.00000 -0.00101 -0.00101 2.13532 A5 1.91170 0.00005 0.00000 0.00109 0.00109 1.91280 A6 1.89364 -0.00001 0.00000 -0.00014 -0.00014 1.89350 A7 1.60396 -0.00001 0.00000 -0.00011 -0.00011 1.60386 A8 1.93386 0.00000 0.00000 -0.00015 -0.00015 1.93371 A9 1.93352 -0.00001 0.00000 0.00014 0.00014 1.93366 A10 1.91176 0.00003 0.00000 0.00040 0.00040 1.91216 A11 1.91393 -0.00005 0.00000 -0.00111 -0.00111 1.91282 A12 2.10207 0.00004 0.00000 0.00061 0.00061 2.10268 A13 1.48448 0.00001 0.00000 0.00011 0.00011 1.48460 A14 1.59921 0.00001 0.00000 0.00008 0.00008 1.59929 D1 -1.95279 -0.00004 0.00000 -0.00071 -0.00071 -1.95350 D2 1.91817 0.00000 0.00000 0.00034 0.00034 1.91850 D3 -0.00592 0.00002 0.00000 0.00053 0.00053 -0.00539 D4 0.00626 -0.00002 0.00000 -0.00056 -0.00056 0.00570 D5 1.97386 0.00002 0.00000 0.00010 0.00011 1.97397 D6 -1.93725 -0.00002 0.00000 -0.00045 -0.00045 -1.93771 D7 0.00595 -0.00002 0.00000 -0.00053 -0.00053 0.00541 D8 1.95630 0.00000 0.00000 -0.00017 -0.00017 1.95613 D9 -1.94671 0.00004 0.00000 0.00069 0.00069 -1.94602 D10 -0.00628 0.00002 0.00000 0.00056 0.00056 -0.00572 D11 -1.97642 0.00002 0.00000 0.00069 0.00069 -1.97573 D12 1.96389 0.00000 0.00000 0.00047 0.00047 1.96436 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001712 0.001800 YES RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-2.116257D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4429 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2318 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0984 -DE/DX = 0.0 ! ! R4 R(1,6) 2.3042 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4344 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2932 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0974 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0968 -DE/DX = 0.0 ! ! A1 A(3,1,4) 110.8466 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.7183 -DE/DX = 0.0 ! ! A3 A(3,1,6) 91.4148 -DE/DX = 0.0 ! ! A4 A(4,1,5) 122.4025 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 109.5324 -DE/DX = 0.0001 ! ! A6 A(5,1,6) 108.4976 -DE/DX = 0.0 ! ! A7 A(3,2,6) 91.9004 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.8019 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.7825 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.5357 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.6602 -DE/DX = -0.0001 ! ! A12 A(7,2,8) 120.4398 -DE/DX = 0.0 ! ! A13 A(1,3,2) 85.0547 -DE/DX = 0.0 ! ! A14 A(1,6,2) 91.628 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -111.8865 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 109.9028 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -0.3389 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 0.3586 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) 113.0939 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) -110.9965 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) 0.3406 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 112.088 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.5382 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -0.3599 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) -113.2405 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 112.5228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-043|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MZ 5717|17-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||isomer b trial 2||0,1|Al,-1.269564,0.505651,0.17 7423|Al,1.944766,-0.225308,0.225855|Br,0.389535,0.221258,-1.592942|Br, -2.780413,-1.135984,0.121161|Cl,-1.811125,2.527761,0.321985|Cl,0.30127 4,0.051661,1.800972|Cl,2.562935,-2.229358,0.202167|Cl,3.35298,1.318815 ,0.396625||Version=EM64W-G09RevD.01|State=1-A|HF=-7469.5398944|RMSD=1. 478e-009|RMSF=3.416e-005|ZeroPoint=0.0099903|Thermal=0.0226017|Dipole= -0.2271905,-0.1301502,-0.3222002|DipoleDeriv=2.1627283,-0.0092249,-0.0 335199,-0.0247075,1.8020342,0.0377703,-0.0821696,0.0489406,1.2588709,2 .2280447,-0.0769785,0.0759575,-0.0962576,1.8239214,0.0097398,0.1256191 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067,-0.01353775,0.06130336,0.00297015,-0.00744077,-0.00134808,0.005246 93,-0.00874182,0.00500574,-0.01062810,0.01683417,0.02238096,-0.0031323 4,-0.04109341,-0.02233289,0.00684084,-0.04378138,-0.00063554,-0.004442 04,0.10126781,-0.06792945,-0.06644834,-0.00224994,0.00324780,-0.000937 57,-0.00003646,-0.00573411,-0.00276075,0.00254963,0.07693472,-0.063833 21,-0.08080561,-0.00277776,0.00158264,-0.00158680,0.00028090,-0.003015 28,0.00052484,0.00034060,0.07296300,0.08741691,-0.00154773,-0.00202011 ,-0.00797966,0.00037715,0.00016457,-0.00458781,0.00532025,0.00155308,0 .00056316,0.00267958,0.00292547,0.00768563,-0.01900799,0.03602724,0.00 287122,0.00225299,-0.00084035,-0.00003965,-0.00267699,0.00434279,0.002 47314,0.00148484,-0.00451862,-0.00042862,0.02179835,0.03371191,-0.1456 5814,-0.00970530,-0.00330637,-0.00064627,0.00010866,0.00409436,-0.0023 4699,-0.00169951,-0.00054724,-0.00720909,-0.00065778,-0.04045464,0.158 40316,0.00276411,-0.01033139,-0.00907949,0.00009441,0.00013855,-0.0049 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6271,0.00451671,-0.00272595,0.00148538,0.00090067,0.00083241,-0.000015 28,0.00060905,-0.00038123,-0.00005886,0.00462649,-0.00237440,-0.001226 82,-0.04581573,0.15651284,-0.00004698,0.00024924,-0.00486800,0.0000225 6,-0.00107758,-0.00920634,-0.00452566,0.00388743,0.00055217,-0.0000330 1,-0.00001941,0.00062619,-0.00000350,-0.00002170,0.00075791,0.00487636 ,-0.00401224,0.00120634,-0.00027692,0.00185503,0.00818144,0.00329958,- 0.00116643,0.00033488,-0.07486026,-0.07297399,-0.00822259,-0.00565376, -0.00258377,-0.00307653,-0.00082893,-0.00036501,-0.00004870,-0.0005683 6,0.00091015,0.00005470,-0.00699981,-0.00306599,0.00188848,0.00181062, -0.00026787,-0.00001284,0.08380092,0.00137973,-0.00165539,0.00008777,- 0.07067602,-0.09045900,-0.00856420,-0.00238092,0.00095951,-0.00041384, -0.00034709,0.00005621,-0.00002701,-0.00015728,0.00095273,0.00005700,- 0.00310331,0.00093350,0.00011602,-0.00422800,-0.00776584,-0.00086077,0 .07951289,0.09697829,0.00019300,0.00010343,-0.00486431,-0.00846929,-0. 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File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 16:58:50 2019.