Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5064. 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 05-Mar-2014 ****************************************** %chk=H:\Mini Project\ISOMER 3 freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine opt=vtight --------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Isomer 3 freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.00001 0.00004 1.6425 Cl 0. 0.00005 -1.64249 Cl 1.88469 -2.80707 -0.00001 Cl -1.88481 2.80709 0. Br -3.45193 -0.85852 0. Br 3.45199 0.85846 0. Al -1.66044 0.63841 -0.00001 Al 1.66042 -0.63839 0.00001 Add virtual bond connecting atoms Al7 and Cl2 Dist= 4.58D+00. Add virtual bond connecting atoms Al8 and Cl1 Dist= 4.58D+00. Add virtual bond connecting atoms Cl1 and Al7 Dist= 4.58D+00. Add virtual bond connecting atoms Al8 and Cl2 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4212 estimate D2E/DX2 ! ! R2 R(1,8) 2.4212 estimate D2E/DX2 ! ! R3 R(2,7) 2.4212 estimate D2E/DX2 ! ! R4 R(2,8) 2.4212 estimate D2E/DX2 ! ! R5 R(3,8) 2.1803 estimate D2E/DX2 ! ! R6 R(4,7) 2.1803 estimate D2E/DX2 ! ! R7 R(5,7) 2.3346 estimate D2E/DX2 ! ! R8 R(6,8) 2.3346 estimate D2E/DX2 ! ! A1 A(7,1,8) 94.5667 estimate D2E/DX2 ! ! A2 A(7,2,8) 94.5672 estimate D2E/DX2 ! ! A3 A(1,7,2) 85.433 estimate D2E/DX2 ! ! A4 A(1,7,4) 109.4402 estimate D2E/DX2 ! ! A5 A(1,7,5) 110.9281 estimate D2E/DX2 ! ! A6 A(2,7,4) 109.4406 estimate D2E/DX2 ! ! A7 A(2,7,5) 110.9287 estimate D2E/DX2 ! ! A8 A(4,7,5) 123.9744 estimate D2E/DX2 ! ! A9 A(1,8,2) 85.4331 estimate D2E/DX2 ! ! A10 A(1,8,3) 109.4404 estimate D2E/DX2 ! ! A11 A(1,8,6) 110.9288 estimate D2E/DX2 ! ! A12 A(2,8,3) 109.4401 estimate D2E/DX2 ! ! A13 A(2,8,6) 110.9284 estimate D2E/DX2 ! ! A14 A(3,8,6) 123.9744 estimate D2E/DX2 ! ! D1 D(8,1,7,2) -0.0018 estimate D2E/DX2 ! ! D2 D(8,1,7,4) -109.021 estimate D2E/DX2 ! ! D3 D(8,1,7,5) 110.6756 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 0.0018 estimate D2E/DX2 ! ! D5 D(7,1,8,3) -109.0168 estimate D2E/DX2 ! ! D6 D(7,1,8,6) 110.679 estimate D2E/DX2 ! ! D7 D(8,2,7,1) 0.0018 estimate D2E/DX2 ! ! D8 D(8,2,7,4) 109.0205 estimate D2E/DX2 ! ! D9 D(8,2,7,5) -110.675 estimate D2E/DX2 ! ! D10 D(7,2,8,1) -0.0018 estimate D2E/DX2 ! ! D11 D(7,2,8,3) 109.017 estimate D2E/DX2 ! ! D12 D(7,2,8,6) -110.6793 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000011 0.000043 1.642503 2 17 0 0.000003 0.000052 -1.642490 3 17 0 1.884693 -2.807073 -0.000006 4 17 0 -1.884811 2.807086 0.000003 5 35 0 -3.451932 -0.858518 -0.000001 6 35 0 3.451989 0.858456 -0.000003 7 13 0 -1.660438 0.638409 -0.000009 8 13 0 1.660423 -0.638385 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758958 3.758957 0.000000 4 Cl 3.758969 3.758956 6.762244 0.000000 5 Br 3.918017 3.918006 5.681235 3.986542 0.000000 6 Br 3.918016 3.918013 3.986542 5.681425 7.114220 7 Al 2.421249 2.421220 4.943612 2.180253 2.334575 8 Al 2.421230 2.421237 2.180253 4.943678 5.117092 6 7 8 6 Br 0.000000 7 Al 5.117160 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000011 0.000043 1.642503 2 17 0 0.000003 0.000052 -1.642490 3 17 0 1.884693 -2.807073 -0.000006 4 17 0 -1.884811 2.807086 0.000003 5 35 0 -3.451932 -0.858518 -0.000001 6 35 0 3.451989 0.858456 -0.000003 7 13 0 -1.660438 0.638409 -0.000009 8 13 0 1.660423 -0.638385 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762256 0.2047964 0.1703098 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8245307245 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4728740313 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 3.7537 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90655 -0.88168 -0.84362 -0.84186 -0.79851 Alpha occ. eigenvalues -- -0.79769 -0.52158 -0.49903 -0.46332 -0.43728 Alpha occ. eigenvalues -- -0.43465 -0.41837 -0.40350 -0.40312 -0.39932 Alpha occ. eigenvalues -- -0.38304 -0.36380 -0.35872 -0.35695 -0.35655 Alpha occ. eigenvalues -- -0.33766 -0.33436 -0.33430 -0.33308 Alpha virt. eigenvalues -- -0.12031 -0.09738 -0.06992 -0.01251 -0.01246 Alpha virt. eigenvalues -- -0.00660 0.01575 0.02841 0.13912 0.14944 Alpha virt. eigenvalues -- 0.16285 0.16762 0.18298 0.19930 0.48883 Alpha virt. eigenvalues -- 0.49012 0.49212 0.50389 0.53287 0.53411 Alpha virt. eigenvalues -- 0.60931 0.63976 0.68191 0.68585 0.70822 Alpha virt. eigenvalues -- 0.71326 0.73471 0.73756 0.75146 0.76618 Alpha virt. eigenvalues -- 0.80011 0.80111 3.53353 6.21045 6.74737 Alpha virt. eigenvalues -- 7.10209 7.99287 10.03883 18.74795 18.96111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.206299 -0.043790 -0.013096 -0.013095 -0.014985 -0.014985 2 Cl -0.043790 7.206301 -0.013096 -0.013096 -0.014986 -0.014985 3 Cl -0.013096 -0.013096 7.041852 0.000000 0.000005 -0.013944 4 Cl -0.013095 -0.013096 0.000000 7.041850 -0.013944 0.000005 5 Br -0.014985 -0.014986 0.000005 -0.013944 6.933032 -0.000001 6 Br -0.014985 -0.014985 -0.013944 0.000005 -0.000001 6.933031 7 Al 0.121563 0.121565 -0.002929 0.314909 0.351633 -0.003559 8 Al 0.121567 0.121563 0.314907 -0.002929 -0.003559 0.351634 7 8 1 Cl 0.121563 0.121567 2 Cl 0.121565 0.121563 3 Cl -0.002929 0.314907 4 Cl 0.314909 -0.002929 5 Br 0.351633 -0.003559 6 Br -0.003559 0.351634 7 Al 1.264472 -0.068026 8 Al -0.068026 1.264472 Mulliken charges: 1 1 Cl -0.349477 2 Cl -0.349476 3 Cl -0.313699 4 Cl -0.313699 5 Br -0.237196 6 Br -0.237196 7 Al 0.900372 8 Al 0.900372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.349477 2 Cl -0.349476 3 Cl -0.313699 4 Cl -0.313699 5 Br -0.237196 6 Br -0.237196 7 Al 0.900372 8 Al 0.900372 Electronic spatial extent (au): = 1655.3746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.6053 YY= -117.7854 ZZ= -104.9376 XY= 1.7252 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1626 YY= -6.3426 ZZ= 6.5052 XY= 1.7252 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0021 ZZZ= -0.0004 XYY= 0.0016 XXY= -0.0015 XXZ= 0.0000 XZZ= 0.0005 YZZ= -0.0009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3385.1622 YYYY= -1602.2323 ZZZZ= -554.6504 XXXY= 190.4475 XXXZ= 0.0002 YYYX= 271.5675 YYYZ= -0.0002 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -838.9448 XXZZ= -617.2204 YYZZ= -336.9833 XXYZ= -0.0005 YYXZ= 0.0001 ZZXY= 51.4054 N-N= 1.398245307245D+02 E-N=-4.584032521657D+02 KE= 3.285490182017D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000726 0.000000135 -0.000000959 2 17 0.000000493 -0.000000375 -0.000000849 3 17 -0.000000895 -0.000000577 -0.000000023 4 17 0.000000936 0.000000522 -0.000000016 5 35 -0.000000343 0.000001125 -0.000000025 6 35 0.000000193 -0.000001175 -0.000000001 7 13 0.000000437 0.000000722 0.000001560 8 13 -0.000000095 -0.000000378 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001560 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001131 RMS 0.000000272 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 0.10005 0.10005 0.10998 0.10999 Eigenvalues --- 0.11269 0.11833 0.12322 0.12322 0.12410 Eigenvalues --- 0.12451 0.12451 0.16674 0.17707 0.18182 Eigenvalues --- 0.20066 0.20066 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000002D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57550 0.00000 0.00000 -0.00001 -0.00001 4.57549 R2 4.57546 0.00000 0.00000 0.00000 0.00000 4.57546 R3 4.57544 0.00000 0.00000 0.00001 0.00001 4.57545 R4 4.57548 0.00000 0.00000 0.00000 0.00000 4.57548 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A2 1.65051 0.00000 0.00000 0.00000 0.00000 1.65051 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 1.93606 0.00000 0.00000 0.00000 0.00000 1.93606 A6 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A7 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A11 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A12 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A13 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D2 -1.90277 0.00000 0.00000 0.00004 0.00004 -1.90274 D3 1.93165 0.00000 0.00000 0.00004 0.00004 1.93169 D4 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -1.90270 0.00000 0.00000 -0.00004 -0.00004 -1.90274 D6 1.93171 0.00000 0.00000 -0.00004 -0.00004 1.93168 D7 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 1.90277 0.00000 0.00000 -0.00004 -0.00004 1.90273 D9 -1.93164 0.00000 0.00000 -0.00004 -0.00004 -1.93168 D10 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D11 1.90271 0.00000 0.00000 0.00004 0.00004 1.90274 D12 -1.93172 0.00000 0.00000 0.00004 0.00004 -1.93168 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.744314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000007 0.000002 1.642500 2 17 0 -0.000011 0.000009 -1.642493 3 17 0 1.884745 -2.807069 -0.000005 4 17 0 -1.884759 2.807089 0.000005 5 35 0 -3.451968 -0.858477 0.000001 6 35 0 3.451953 0.858497 -0.000002 7 13 0 -1.660438 0.638407 -0.000008 8 13 0 1.660423 -0.638387 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758957 3.758957 0.000000 4 Cl 3.758965 3.758959 6.762243 0.000000 5 Br 3.918013 3.918009 5.681330 3.986542 0.000000 6 Br 3.918016 3.918013 3.986542 5.681330 7.114220 7 Al 2.421244 2.421225 4.943645 2.180253 2.334575 8 Al 2.421230 2.421237 2.180253 4.943644 5.117126 6 7 8 6 Br 0.000000 7 Al 5.117126 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000001 -0.000007 1.642500 2 17 0 -0.000003 0.000000 -1.642493 3 17 0 1.884752 -2.807078 -0.000006 4 17 0 -1.884751 2.807080 0.000004 5 35 0 -3.451960 -0.858486 0.000000 6 35 0 3.451960 0.858488 -0.000002 7 13 0 -1.660430 0.638398 -0.000008 8 13 0 1.660431 -0.638396 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762257 0.2047964 0.1703098 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8245414249 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\ISOMER 3 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740313 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000402 0.000000319 -0.000000512 2 17 0.000000380 -0.000000011 -0.000000460 3 17 -0.000000870 -0.000000559 0.000000012 4 17 0.000000952 0.000000643 -0.000000049 5 35 -0.000000263 0.000001203 -0.000000056 6 35 0.000000301 -0.000001066 0.000000026 7 13 0.000000194 0.000000266 0.000001026 8 13 -0.000000292 -0.000000794 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000680 RMS 0.000000172 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 DE= -2.81D-11 DEPred=-2.74D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.23D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.10005 0.10005 0.10998 0.10999 Eigenvalues --- 0.11269 0.11833 0.12322 0.12322 0.12410 Eigenvalues --- 0.12451 0.12451 0.16674 0.17707 0.18182 Eigenvalues --- 0.20066 0.20066 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.87853521D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.95489 0.04511 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57549 0.00000 0.00000 -0.00001 -0.00001 4.57548 R2 4.57546 0.00000 0.00000 0.00000 0.00000 4.57546 R3 4.57545 0.00000 0.00000 0.00000 0.00000 4.57546 R4 4.57548 0.00000 0.00000 0.00000 0.00000 4.57548 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A2 1.65051 0.00000 0.00000 0.00000 0.00000 1.65051 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 1.93606 0.00000 0.00000 0.00000 0.00000 1.93606 A6 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A7 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91009 0.00000 0.00000 0.00000 0.00000 1.91010 A11 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A12 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A13 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D2 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90274 D3 1.93169 0.00000 0.00000 0.00000 -0.00001 1.93168 D4 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D5 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90273 D6 1.93168 0.00000 0.00000 0.00000 0.00001 1.93168 D7 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D8 1.90273 0.00000 0.00000 0.00000 0.00001 1.90274 D9 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93167 D10 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D11 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 D12 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.460020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000005 0.000009 1.642498 2 17 0 -0.000008 0.000015 -1.642494 3 17 0 1.884738 -2.807070 -0.000005 4 17 0 -1.884765 2.807088 0.000005 5 35 0 -3.451964 -0.858482 0.000001 6 35 0 3.451957 0.858491 -0.000001 7 13 0 -1.660438 0.638407 -0.000006 8 13 0 1.660423 -0.638387 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758958 3.758958 0.000000 4 Cl 3.758963 3.758959 6.762243 0.000000 5 Br 3.918012 3.918011 5.681319 3.986542 0.000000 6 Br 3.918015 3.918013 3.986542 5.681341 7.114219 7 Al 2.421241 2.421227 4.943641 2.180253 2.334575 8 Al 2.421230 2.421237 2.180253 4.943648 5.117122 6 7 8 6 Br 0.000000 7 Al 5.117130 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000002 0.000001 1.642498 2 17 0 -0.000001 0.000007 -1.642495 3 17 0 1.884745 -2.807078 -0.000005 4 17 0 -1.884759 2.807080 0.000005 5 35 0 -3.451957 -0.858490 0.000001 6 35 0 3.451964 0.858484 -0.000001 7 13 0 -1.660431 0.638399 -0.000006 8 13 0 1.660429 -0.638395 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762258 0.2047964 0.1703098 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8245445023 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\ISOMER 3 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740313 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000292 0.000000188 -0.000000280 2 17 0.000000275 -0.000000054 -0.000000260 3 17 -0.000000885 -0.000000593 0.000000024 4 17 0.000000937 0.000000630 -0.000000051 5 35 -0.000000310 0.000001145 -0.000000056 6 35 0.000000260 -0.000001114 0.000000033 7 13 0.000000236 0.000000431 0.000000710 8 13 -0.000000221 -0.000000633 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001145 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000114 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 DE= -7.36D-12 DEPred=-4.46D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.89D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00284 0.05644 0.10005 0.10021 0.11001 Eigenvalues --- 0.11269 0.11683 0.11856 0.12322 0.12369 Eigenvalues --- 0.12451 0.12722 0.16672 0.17867 0.18213 Eigenvalues --- 0.20061 0.20089 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.23576 -0.95642 -0.27934 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57548 0.00000 -0.00001 0.00000 -0.00001 4.57547 R2 4.57546 0.00000 0.00000 0.00000 0.00000 4.57546 R3 4.57546 0.00000 0.00001 0.00000 0.00001 4.57546 R4 4.57548 0.00000 0.00000 0.00000 0.00000 4.57547 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A2 1.65051 0.00000 0.00000 0.00000 0.00000 1.65050 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 1.93606 0.00000 0.00000 0.00000 0.00000 1.93606 A6 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A7 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A11 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A12 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A13 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.90274 0.00000 0.00000 0.00000 0.00001 -1.90274 D3 1.93168 0.00000 0.00000 0.00000 0.00000 1.93169 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.90273 0.00000 0.00000 0.00000 -0.00001 -1.90274 D6 1.93168 0.00000 0.00000 0.00000 0.00000 1.93168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90274 0.00000 0.00000 0.00000 0.00000 1.90273 D9 -1.93167 0.00000 -0.00001 0.00000 -0.00001 -1.93168 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 D12 -1.93169 0.00000 0.00000 0.00000 0.00001 -1.93168 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.794735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000008 0.000005 1.642496 2 17 0 -0.000009 0.000009 -1.642497 3 17 0 1.884746 -2.807070 -0.000004 4 17 0 -1.884758 2.807088 0.000005 5 35 0 -3.451969 -0.858477 0.000001 6 35 0 3.451952 0.858497 0.000000 7 13 0 -1.660438 0.638406 -0.000002 8 13 0 1.660422 -0.638388 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758959 3.758959 0.000000 4 Cl 3.758959 3.758960 6.762243 0.000000 5 Br 3.918011 3.918014 5.681333 3.986542 0.000000 6 Br 3.918013 3.918013 3.986542 5.681327 7.114220 7 Al 2.421236 2.421232 4.943645 2.180253 2.334575 8 Al 2.421231 2.421237 2.180253 4.943643 5.117127 6 7 8 6 Br 0.000000 7 Al 5.117125 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.000004 1.642496 2 17 0 -0.000001 0.000000 -1.642497 3 17 0 1.884754 -2.807079 -0.000004 4 17 0 -1.884750 2.807079 0.000005 5 35 0 -3.451961 -0.858486 0.000001 6 35 0 3.451960 0.858488 0.000000 7 13 0 -1.660430 0.638397 -0.000003 8 13 0 1.660430 -0.638397 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762259 0.2047964 0.1703098 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8245474524 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\ISOMER 3 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740313 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000076 0.000000067 0.000000093 2 17 0.000000106 -0.000000012 0.000000075 3 17 -0.000000909 -0.000000616 0.000000036 4 17 0.000000916 0.000000630 -0.000000038 5 35 -0.000000274 0.000001143 -0.000000041 6 35 0.000000289 -0.000001110 0.000000037 7 13 0.000000175 0.000000485 0.000000131 8 13 -0.000000227 -0.000000586 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001143 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000053 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 4 DE= -8.13D-12 DEPred=-3.79D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 2.07D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00302 0.04858 0.10004 0.10018 0.11003 Eigenvalues --- 0.11269 0.11747 0.11865 0.12323 0.12376 Eigenvalues --- 0.12451 0.13153 0.16671 0.17948 0.18240 Eigenvalues --- 0.20062 0.20102 0.25001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.17251 -2.35062 0.79808 0.38003 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R2 4.57546 0.00000 0.00000 0.00000 0.00000 4.57547 R3 4.57546 0.00000 0.00000 0.00000 0.00000 4.57547 R4 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A2 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 1.93606 0.00000 0.00000 0.00000 0.00000 1.93607 A6 1.91010 0.00000 0.00000 0.00000 0.00000 1.91009 A7 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91010 0.00000 0.00000 0.00000 0.00000 1.91009 A11 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A12 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A13 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90274 D3 1.93169 0.00000 0.00000 0.00000 0.00000 1.93168 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90274 D6 1.93168 0.00000 0.00000 0.00000 0.00000 1.93168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90273 0.00000 0.00000 0.00000 0.00000 1.90274 D9 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93168 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 D12 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93168 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.569027D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000007 0.000008 1.642496 2 17 0 -0.000008 0.000012 -1.642496 3 17 0 1.884743 -2.807070 -0.000004 4 17 0 -1.884761 2.807088 0.000004 5 35 0 -3.451967 -0.858479 0.000000 6 35 0 3.451954 0.858494 0.000001 7 13 0 -1.660438 0.638405 0.000000 8 13 0 1.660422 -0.638388 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758959 3.758960 0.000000 4 Cl 3.758959 3.758960 6.762243 0.000000 5 Br 3.918013 3.918013 5.681327 3.986542 0.000000 6 Br 3.918013 3.918013 3.986542 5.681333 7.114220 7 Al 2.421235 2.421233 4.943643 2.180253 2.334575 8 Al 2.421232 2.421235 2.180253 4.943645 5.117125 6 7 8 6 Br 0.000000 7 Al 5.117127 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.000001 1.642496 2 17 0 0.000000 0.000004 -1.642497 3 17 0 1.884750 -2.807079 -0.000004 4 17 0 -1.884754 2.807079 0.000004 5 35 0 -3.451960 -0.858488 0.000000 6 35 0 3.451961 0.858486 0.000000 7 13 0 -1.660430 0.638397 -0.000001 8 13 0 1.660430 -0.638396 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762259 0.2047964 0.1703098 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8245447169 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\ISOMER 3 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740313 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000051 0.000000011 0.000000061 2 17 0.000000059 -0.000000035 0.000000064 3 17 -0.000000917 -0.000000608 0.000000017 4 17 0.000000913 0.000000620 -0.000000008 5 35 -0.000000288 0.000001120 -0.000000010 6 35 0.000000272 -0.000001131 0.000000017 7 13 0.000000212 0.000000553 0.000000027 8 13 -0.000000200 -0.000000530 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001131 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000026 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 5 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00297 0.02878 0.10005 0.10033 0.11002 Eigenvalues --- 0.11269 0.11824 0.11898 0.12323 0.12381 Eigenvalues --- 0.12452 0.14188 0.16670 0.17602 0.18182 Eigenvalues --- 0.20064 0.20084 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.88190 -0.97676 -0.04159 0.25512 -0.11868 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R2 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R3 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R4 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A2 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A6 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A7 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A11 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A12 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A13 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90274 D3 1.93168 0.00000 0.00000 0.00000 0.00000 1.93168 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90274 D6 1.93168 0.00000 0.00000 0.00000 0.00000 1.93168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 D9 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93168 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 D12 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93168 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.580397D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000008 0.000005 1.642497 2 17 0 -0.000008 0.000009 -1.642496 3 17 0 1.884746 -2.807070 -0.000003 4 17 0 -1.884758 2.807088 0.000004 5 35 0 -3.451970 -0.858476 0.000000 6 35 0 3.451951 0.858497 0.000001 7 13 0 -1.660438 0.638405 0.000001 8 13 0 1.660422 -0.638388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758960 3.758960 0.000000 4 Cl 3.758959 3.758959 6.762243 0.000000 5 Br 3.918013 3.918013 5.681334 3.986542 0.000000 6 Br 3.918013 3.918013 3.986542 5.681327 7.114220 7 Al 2.421234 2.421234 4.943646 2.180253 2.334575 8 Al 2.421234 2.421234 2.180253 4.943643 5.117127 6 7 8 6 Br 0.000000 7 Al 5.117125 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.000004 1.642496 2 17 0 0.000000 0.000000 -1.642496 3 17 0 1.884754 -2.807079 -0.000004 4 17 0 -1.884750 2.807079 0.000004 5 35 0 -3.451962 -0.858486 -0.000001 6 35 0 3.451959 0.858488 0.000001 7 13 0 -1.660430 0.638396 0.000001 8 13 0 1.660430 -0.638397 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762259 0.2047964 0.1703098 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8245439996 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\ISOMER 3 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740313 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000012 0.000000005 0.000000023 2 17 0.000000015 -0.000000005 0.000000028 3 17 -0.000000919 -0.000000618 0.000000003 4 17 0.000000914 0.000000608 0.000000005 5 35 -0.000000281 0.000001118 0.000000005 6 35 0.000000279 -0.000001129 0.000000003 7 13 0.000000211 0.000000554 -0.000000022 8 13 -0.000000208 -0.000000533 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001129 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000008 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 6 Trust test= 0.00D+00 RLast= 9.12D-06 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00277 0.02650 0.10004 0.10044 0.10999 Eigenvalues --- 0.11269 0.11823 0.11886 0.12317 0.12382 Eigenvalues --- 0.12444 0.13816 0.16672 0.17596 0.18197 Eigenvalues --- 0.20065 0.20066 0.24999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12848 -0.10135 -0.15209 0.27795 -0.15299 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R2 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R3 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R4 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A2 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A6 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A7 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A11 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A12 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A13 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90274 D3 1.93168 0.00000 0.00000 0.00000 0.00000 1.93168 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90274 D6 1.93168 0.00000 0.00000 0.00000 0.00000 1.93168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 D9 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93168 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 D12 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93168 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.813257D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4212 -DE/DX = 0.0 ! ! R2 R(1,8) 2.4212 -DE/DX = 0.0 ! ! R3 R(2,7) 2.4212 -DE/DX = 0.0 ! ! R4 R(2,8) 2.4212 -DE/DX = 0.0 ! ! R5 R(3,8) 2.1803 -DE/DX = 0.0 ! ! R6 R(4,7) 2.1803 -DE/DX = 0.0 ! ! R7 R(5,7) 2.3346 -DE/DX = 0.0 ! ! R8 R(6,8) 2.3346 -DE/DX = 0.0 ! ! A1 A(7,1,8) 94.5669 -DE/DX = 0.0 ! ! A2 A(7,2,8) 94.5669 -DE/DX = 0.0 ! ! A3 A(1,7,2) 85.4331 -DE/DX = 0.0 ! ! A4 A(1,7,4) 109.4403 -DE/DX = 0.0 ! ! A5 A(1,7,5) 110.9285 -DE/DX = 0.0 ! ! A6 A(2,7,4) 109.4403 -DE/DX = 0.0 ! ! A7 A(2,7,5) 110.9285 -DE/DX = 0.0 ! ! A8 A(4,7,5) 123.9744 -DE/DX = 0.0 ! ! A9 A(1,8,2) 85.4331 -DE/DX = 0.0 ! ! A10 A(1,8,3) 109.4403 -DE/DX = 0.0 ! ! A11 A(1,8,6) 110.9285 -DE/DX = 0.0 ! ! A12 A(2,8,3) 109.4403 -DE/DX = 0.0 ! ! A13 A(2,8,6) 110.9285 -DE/DX = 0.0 ! ! A14 A(3,8,6) 123.9744 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) 0.0001 -DE/DX = 0.0 ! ! D2 D(8,1,7,4) -109.0188 -DE/DX = 0.0 ! ! D3 D(8,1,7,5) 110.6773 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) -0.0001 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) -109.0189 -DE/DX = 0.0 ! ! D6 D(7,1,8,6) 110.6772 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) -0.0001 -DE/DX = 0.0 ! ! D8 D(8,2,7,4) 109.0187 -DE/DX = 0.0 ! ! D9 D(8,2,7,5) -110.6773 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,8,3) 109.0189 -DE/DX = 0.0 ! ! D12 D(7,2,8,6) -110.6772 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000008 0.000005 1.642497 2 17 0 -0.000008 0.000009 -1.642496 3 17 0 1.884746 -2.807070 -0.000003 4 17 0 -1.884758 2.807088 0.000004 5 35 0 -3.451970 -0.858476 0.000000 6 35 0 3.451951 0.858497 0.000001 7 13 0 -1.660438 0.638405 0.000001 8 13 0 1.660422 -0.638388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758960 3.758960 0.000000 4 Cl 3.758959 3.758959 6.762243 0.000000 5 Br 3.918013 3.918013 5.681334 3.986542 0.000000 6 Br 3.918013 3.918013 3.986542 5.681327 7.114220 7 Al 2.421234 2.421234 4.943646 2.180253 2.334575 8 Al 2.421234 2.421234 2.180253 4.943643 5.117127 6 7 8 6 Br 0.000000 7 Al 5.117125 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.000004 1.642496 2 17 0 0.000000 0.000000 -1.642496 3 17 0 1.884754 -2.807079 -0.000004 4 17 0 -1.884750 2.807079 0.000004 5 35 0 -3.451962 -0.858486 -0.000001 6 35 0 3.451959 0.858488 0.000001 7 13 0 -1.660430 0.638396 0.000001 8 13 0 1.660430 -0.638397 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762259 0.2047964 0.1703098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90655 -0.88168 -0.84362 -0.84186 -0.79851 Alpha occ. eigenvalues -- -0.79769 -0.52158 -0.49903 -0.46332 -0.43728 Alpha occ. eigenvalues -- -0.43465 -0.41837 -0.40350 -0.40312 -0.39932 Alpha occ. eigenvalues -- -0.38304 -0.36380 -0.35872 -0.35695 -0.35655 Alpha occ. eigenvalues -- -0.33766 -0.33436 -0.33430 -0.33308 Alpha virt. eigenvalues -- -0.12031 -0.09738 -0.06992 -0.01251 -0.01246 Alpha virt. eigenvalues -- -0.00660 0.01575 0.02841 0.13912 0.14944 Alpha virt. eigenvalues -- 0.16285 0.16762 0.18298 0.19930 0.48883 Alpha virt. eigenvalues -- 0.49012 0.49212 0.50389 0.53287 0.53411 Alpha virt. eigenvalues -- 0.60931 0.63976 0.68191 0.68585 0.70822 Alpha virt. eigenvalues -- 0.71326 0.73471 0.73756 0.75146 0.76618 Alpha virt. eigenvalues -- 0.80011 0.80111 3.53354 6.21045 6.74737 Alpha virt. eigenvalues -- 7.10209 7.99287 10.03883 18.74795 18.96111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.206300 -0.043790 -0.013096 -0.013096 -0.014985 -0.014985 2 Cl -0.043790 7.206300 -0.013096 -0.013096 -0.014985 -0.014985 3 Cl -0.013096 -0.013096 7.041851 0.000000 0.000005 -0.013944 4 Cl -0.013096 -0.013096 0.000000 7.041851 -0.013944 0.000005 5 Br -0.014985 -0.014985 0.000005 -0.013944 6.933031 -0.000001 6 Br -0.014985 -0.014985 -0.013944 0.000005 -0.000001 6.933032 7 Al 0.121564 0.121565 -0.002929 0.314908 0.351634 -0.003559 8 Al 0.121565 0.121565 0.314908 -0.002929 -0.003559 0.351634 7 8 1 Cl 0.121564 0.121565 2 Cl 0.121565 0.121565 3 Cl -0.002929 0.314908 4 Cl 0.314908 -0.002929 5 Br 0.351634 -0.003559 6 Br -0.003559 0.351634 7 Al 1.264472 -0.068026 8 Al -0.068026 1.264472 Mulliken charges: 1 1 Cl -0.349477 2 Cl -0.349476 3 Cl -0.313699 4 Cl -0.313700 5 Br -0.237196 6 Br -0.237196 7 Al 0.900372 8 Al 0.900372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.349477 2 Cl -0.349476 3 Cl -0.313699 4 Cl -0.313700 5 Br -0.237196 6 Br -0.237196 7 Al 0.900372 8 Al 0.900372 Electronic spatial extent (au): = 1655.3745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.6054 YY= -117.7854 ZZ= -104.9376 XY= 1.7252 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1626 YY= -6.3426 ZZ= 6.5052 XY= 1.7252 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3385.1623 YYYY= -1602.2317 ZZZZ= -554.6503 XXXY= 190.4475 XXXZ= 0.0004 YYYX= 271.5675 YYYZ= -0.0007 ZZZX= 0.0003 ZZZY= -0.0006 XXYY= -838.9448 XXZZ= -617.2204 YYZZ= -336.9832 XXYZ= -0.0003 YYXZ= 0.0002 ZZXY= 51.4054 N-N= 1.398245439996D+02 E-N=-4.584032786711D+02 KE= 3.285490315208D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|KWL11|05- Mar-2014|0||# freq b3lyp/lanl2dz geom=connectivity int=ultrafine opt=v tight||Isomer 3 freq||0,1|Cl,-0.000007978,0.0000054466,1.6424967026|Cl ,-0.0000084911,0.0000094665,-1.642495963|Cl,1.8847461339,-2.8070701844 ,-0.0000032384|Cl,-1.8847579258,2.8070877884,0.0000038935|Br,-3.451969 649,-0.8584764366,-0.0000003365|Br,3.4519514885,0.8584968187,0.0000010 224|Al,-1.6604380055,0.638405265,0.0000012145|Al,1.660422427,-0.638388 1642,-0.0000002951||Version=EM64W-G09RevD.01|State=1-A|HF=-90.472874|R MSD=6.554e-009|RMSF=4.914e-007|Dipole=-0.0000009,-0.0000018,-0.0000004 |Quadrupole=-0.1208709,-4.7155794,4.8364503,1.2826452,0.0000037,-0.000 0124|PG=C01 [X(Al2Br2Cl4)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 17:16:20 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Mini Project\ISOMER 3 freq.chk" ------------- Isomer 3 freq ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-0.000007978,0.0000054466,1.6424967026 Cl,0,-0.0000084911,0.0000094665,-1.642495963 Cl,0,1.8847461339,-2.8070701844,-0.0000032384 Cl,0,-1.8847579258,2.8070877884,0.0000038935 Br,0,-3.451969649,-0.8584764366,-0.0000003365 Br,0,3.4519514885,0.8584968187,0.0000010224 Al,0,-1.6604380055,0.638405265,0.0000012145 Al,0,1.660422427,-0.6383881642,-0.0000002951 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4212 calculate D2E/DX2 analytically ! ! R2 R(1,8) 2.4212 calculate D2E/DX2 analytically ! ! R3 R(2,7) 2.4212 calculate D2E/DX2 analytically ! ! R4 R(2,8) 2.4212 calculate D2E/DX2 analytically ! ! R5 R(3,8) 2.1803 calculate D2E/DX2 analytically ! ! R6 R(4,7) 2.1803 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.3346 calculate D2E/DX2 analytically ! ! R8 R(6,8) 2.3346 calculate D2E/DX2 analytically ! ! A1 A(7,1,8) 94.5669 calculate D2E/DX2 analytically ! ! A2 A(7,2,8) 94.5669 calculate D2E/DX2 analytically ! ! A3 A(1,7,2) 85.4331 calculate D2E/DX2 analytically ! ! A4 A(1,7,4) 109.4403 calculate D2E/DX2 analytically ! ! A5 A(1,7,5) 110.9285 calculate D2E/DX2 analytically ! ! A6 A(2,7,4) 109.4403 calculate D2E/DX2 analytically ! ! A7 A(2,7,5) 110.9285 calculate D2E/DX2 analytically ! ! A8 A(4,7,5) 123.9744 calculate D2E/DX2 analytically ! ! A9 A(1,8,2) 85.4331 calculate D2E/DX2 analytically ! ! A10 A(1,8,3) 109.4403 calculate D2E/DX2 analytically ! ! A11 A(1,8,6) 110.9285 calculate D2E/DX2 analytically ! ! A12 A(2,8,3) 109.4403 calculate D2E/DX2 analytically ! ! A13 A(2,8,6) 110.9285 calculate D2E/DX2 analytically ! ! A14 A(3,8,6) 123.9744 calculate D2E/DX2 analytically ! ! D1 D(8,1,7,2) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(8,1,7,4) -109.0188 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,5) 110.6773 calculate D2E/DX2 analytically ! ! D4 D(7,1,8,2) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(7,1,8,3) -109.0189 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,6) 110.6772 calculate D2E/DX2 analytically ! ! D7 D(8,2,7,1) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(8,2,7,4) 109.0187 calculate D2E/DX2 analytically ! ! D9 D(8,2,7,5) -110.6773 calculate D2E/DX2 analytically ! ! D10 D(7,2,8,1) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,3) 109.0189 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,6) -110.6772 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 17 0 -0.000008 0.000005 1.642497 2 17 0 -0.000008 0.000009 -1.642496 3 17 0 1.884746 -2.807070 -0.000003 4 17 0 -1.884758 2.807088 0.000004 5 35 0 -3.451970 -0.858476 0.000000 6 35 0 3.451951 0.858497 0.000001 7 13 0 -1.660438 0.638405 0.000001 8 13 0 1.660422 -0.638388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284993 0.000000 3 Cl 3.758960 3.758960 0.000000 4 Cl 3.758959 3.758959 6.762243 0.000000 5 Br 3.918013 3.918013 5.681334 3.986542 0.000000 6 Br 3.918013 3.918013 3.986542 5.681327 7.114220 7 Al 2.421234 2.421234 4.943646 2.180253 2.334575 8 Al 2.421234 2.421234 2.180253 4.943643 5.117127 6 7 8 6 Br 0.000000 7 Al 5.117125 0.000000 8 Al 2.334575 3.557853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.000004 1.642496 2 17 0 0.000000 0.000000 -1.642496 3 17 0 1.884754 -2.807079 -0.000004 4 17 0 -1.884750 2.807079 0.000004 5 35 0 -3.451962 -0.858486 -0.000001 6 35 0 3.451959 0.858488 0.000001 7 13 0 -1.660430 0.638396 0.000001 8 13 0 1.660430 -0.638397 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762259 0.2047964 0.1703098 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8245439996 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\ISOMER 3 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728740313 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 3.7537 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 64 NOA= 24 NOB= 24 NVA= 40 NVB= 40 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 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=3052305. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.56D-15 3.70D-09 XBig12= 1.21D+02 4.44D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.56D-15 3.70D-09 XBig12= 9.13D+00 8.97D-01. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 5.36D-02 6.49D-02. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 1.33D-04 3.26D-03. 24 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 2.45D-07 1.64D-04. 14 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 1.66D-10 3.01D-06. 3 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 1.27D-13 7.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 137 with 27 vectors. Isotropic polarizability for W= 0.000000 102.65 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90655 -0.88168 -0.84362 -0.84186 -0.79851 Alpha occ. eigenvalues -- -0.79769 -0.52158 -0.49903 -0.46332 -0.43728 Alpha occ. eigenvalues -- -0.43465 -0.41837 -0.40350 -0.40312 -0.39932 Alpha occ. eigenvalues -- -0.38304 -0.36380 -0.35872 -0.35695 -0.35655 Alpha occ. eigenvalues -- -0.33766 -0.33436 -0.33430 -0.33308 Alpha virt. eigenvalues -- -0.12031 -0.09738 -0.06992 -0.01251 -0.01246 Alpha virt. eigenvalues -- -0.00660 0.01575 0.02841 0.13912 0.14944 Alpha virt. eigenvalues -- 0.16285 0.16762 0.18298 0.19930 0.48883 Alpha virt. eigenvalues -- 0.49012 0.49212 0.50389 0.53287 0.53411 Alpha virt. eigenvalues -- 0.60931 0.63976 0.68191 0.68585 0.70822 Alpha virt. eigenvalues -- 0.71326 0.73471 0.73756 0.75146 0.76618 Alpha virt. eigenvalues -- 0.80011 0.80111 3.53354 6.21045 6.74737 Alpha virt. eigenvalues -- 7.10209 7.99287 10.03883 18.74795 18.96111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.206300 -0.043790 -0.013096 -0.013096 -0.014985 -0.014985 2 Cl -0.043790 7.206300 -0.013096 -0.013096 -0.014985 -0.014985 3 Cl -0.013096 -0.013096 7.041851 0.000000 0.000005 -0.013944 4 Cl -0.013096 -0.013096 0.000000 7.041851 -0.013944 0.000005 5 Br -0.014985 -0.014985 0.000005 -0.013944 6.933032 -0.000001 6 Br -0.014985 -0.014985 -0.013944 0.000005 -0.000001 6.933032 7 Al 0.121565 0.121565 -0.002929 0.314908 0.351634 -0.003559 8 Al 0.121565 0.121564 0.314908 -0.002929 -0.003559 0.351634 7 8 1 Cl 0.121565 0.121565 2 Cl 0.121565 0.121564 3 Cl -0.002929 0.314908 4 Cl 0.314908 -0.002929 5 Br 0.351634 -0.003559 6 Br -0.003559 0.351634 7 Al 1.264472 -0.068026 8 Al -0.068026 1.264472 Mulliken charges: 1 1 Cl -0.349476 2 Cl -0.349477 3 Cl -0.313700 4 Cl -0.313699 5 Br -0.237196 6 Br -0.237196 7 Al 0.900372 8 Al 0.900372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.349476 2 Cl -0.349477 3 Cl -0.313700 4 Cl -0.313699 5 Br -0.237196 6 Br -0.237196 7 Al 0.900372 8 Al 0.900372 APT charges: 1 1 Cl -0.770625 2 Cl -0.770625 3 Cl -0.529515 4 Cl -0.529515 5 Br -0.460913 6 Br -0.460913 7 Al 1.761052 8 Al 1.761052 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.770625 2 Cl -0.770625 3 Cl -0.529515 4 Cl -0.529515 5 Br -0.460913 6 Br -0.460913 7 Al 1.761052 8 Al 1.761052 Electronic spatial extent (au): = 1655.3745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.6054 YY= -117.7854 ZZ= -104.9376 XY= 1.7252 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1626 YY= -6.3426 ZZ= 6.5052 XY= 1.7252 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3385.1623 YYYY= -1602.2317 ZZZZ= -554.6503 XXXY= 190.4475 XXXZ= 0.0004 YYYX= 271.5675 YYYZ= -0.0007 ZZZX= 0.0003 ZZZY= -0.0006 XXYY= -838.9448 XXZZ= -617.2204 YYZZ= -336.9832 XXYZ= -0.0003 YYXZ= 0.0002 ZZXY= 51.4054 N-N= 1.398245439996D+02 E-N=-4.584032786301D+02 KE= 3.285490316336D+01 Exact polarizability: 129.229 9.496 115.119 0.000 0.000 63.602 Approx polarizability: 156.631 26.562 167.850 0.000 0.000 86.740 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -3.1960 -1.1916 -1.1180 -0.0001 0.0000 0.0001 Low frequencies --- 17.9039 40.6308 64.5008 Diagonal vibrational polarizability: 146.4435302 60.4444612 60.4587448 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 -- 17.9039 40.6308 64.5008 Red. masses -- 43.8803 46.7405 53.3085 Frc consts -- 0.0083 0.0455 0.1307 IR Inten -- 0.2642 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.03 -0.37 0.00 0.00 0.00 0.16 0.00 0.00 0.07 2 17 -0.03 -0.37 0.00 0.00 0.00 0.16 0.00 0.00 -0.07 3 17 0.48 -0.07 0.00 0.00 0.00 0.56 -0.42 -0.19 0.00 4 17 0.48 -0.07 0.00 0.00 0.00 0.56 0.42 0.19 0.00 5 35 -0.22 0.24 0.00 0.00 0.00 -0.37 0.45 -0.13 0.00 6 35 -0.22 0.24 0.00 0.00 0.00 -0.37 -0.45 0.13 0.00 7 13 0.07 -0.11 0.00 0.00 0.00 0.15 0.18 0.17 0.00 8 13 0.07 -0.11 0.00 0.00 0.00 0.15 -0.18 -0.17 0.00 4 5 6 A A A Frequencies -- 88.5633 94.0675 102.3688 Red. masses -- 38.6653 36.4059 34.8771 Frc consts -- 0.1787 0.1898 0.2153 IR Inten -- 0.0000 0.0000 11.7237 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.04 -0.30 -0.57 0.00 0.00 0.00 0.46 2 17 0.00 0.00 0.04 0.30 0.57 0.00 0.00 0.00 0.46 3 17 0.56 -0.22 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 4 17 -0.56 0.22 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 5 35 0.19 0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.14 6 35 -0.19 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.14 7 13 0.05 0.28 0.00 0.00 0.00 -0.10 0.00 0.00 0.33 8 13 -0.05 -0.28 0.00 0.00 0.00 0.10 0.00 0.00 0.33 7 8 9 A A A Frequencies -- 105.8977 138.7402 144.5586 Red. masses -- 37.4691 30.6921 39.1348 Frc consts -- 0.2476 0.3481 0.4818 IR Inten -- 19.6513 0.0000 15.1246 Atom AN X Y Z X Y Z X Y Z 1 17 0.32 -0.07 0.00 -0.29 0.17 0.00 0.27 0.51 0.00 2 17 0.32 -0.07 0.00 0.29 -0.17 0.00 0.27 0.51 0.00 3 17 -0.42 -0.26 0.00 0.00 0.00 -0.26 0.23 -0.17 0.00 4 17 -0.42 -0.26 0.00 0.00 0.00 0.26 0.23 -0.17 0.00 5 35 -0.04 0.21 0.00 0.00 0.00 0.09 -0.21 -0.09 0.00 6 35 -0.04 0.21 0.00 0.00 0.00 -0.09 -0.21 -0.09 0.00 7 13 0.26 -0.18 0.00 0.00 0.00 -0.56 -0.02 -0.18 0.00 8 13 0.26 -0.18 0.00 0.00 0.00 0.56 -0.02 -0.18 0.00 10 11 12 A A A Frequencies -- 178.2284 220.5686 251.1912 Red. masses -- 36.8334 31.7219 38.0310 Frc consts -- 0.6894 0.9093 1.4138 IR Inten -- 0.0000 0.0000 43.7080 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.29 0.50 -0.20 0.00 0.46 -0.23 0.00 2 17 0.00 0.00 -0.29 -0.50 0.20 0.00 0.46 -0.23 0.00 3 17 0.07 0.42 0.00 0.00 0.00 0.05 -0.07 0.39 0.00 4 17 -0.07 -0.42 0.00 0.00 0.00 -0.05 -0.07 0.39 0.00 5 35 0.13 0.19 0.00 0.00 0.00 -0.02 -0.16 -0.13 0.00 6 35 -0.13 -0.19 0.00 0.00 0.00 0.02 -0.16 -0.13 0.00 7 13 0.31 -0.28 0.00 0.00 0.00 -0.45 -0.05 0.20 0.00 8 13 -0.31 0.28 0.00 0.00 0.00 0.45 -0.05 0.20 0.00 13 14 15 A A A Frequencies -- 271.7240 346.5540 389.1992 Red. masses -- 36.7561 29.3149 30.3765 Frc consts -- 1.5990 2.0743 2.7110 IR Inten -- 0.0000 135.4551 438.9212 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.63 0.00 0.00 0.38 0.20 -0.06 0.00 2 17 0.00 0.00 -0.63 0.00 0.00 0.38 0.20 -0.06 0.00 3 17 0.05 -0.25 0.00 0.00 0.00 0.04 0.03 -0.19 0.00 4 17 -0.05 0.25 0.00 0.00 0.00 0.04 0.03 -0.19 0.00 5 35 -0.12 -0.09 0.00 0.00 0.00 0.02 0.11 0.09 0.00 6 35 0.12 0.09 0.00 0.00 0.00 0.02 0.11 0.09 0.00 7 13 0.08 0.10 0.00 0.00 0.00 -0.60 -0.63 0.05 0.00 8 13 -0.08 -0.10 0.00 0.00 0.00 -0.60 -0.63 0.05 0.00 16 17 18 A A A Frequencies -- 432.5692 533.8425 543.2707 Red. masses -- 29.4899 29.4076 29.3142 Frc consts -- 3.2511 4.9378 5.0975 IR Inten -- 0.0000 0.0000 235.2607 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.03 0.00 2 17 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.03 0.00 3 17 0.03 -0.11 0.00 -0.03 0.35 0.00 -0.03 0.33 0.00 4 17 -0.03 0.11 0.00 0.03 -0.35 0.00 -0.03 0.33 0.00 5 35 -0.10 -0.08 0.00 -0.05 -0.04 0.00 0.06 0.05 0.00 6 35 0.10 0.08 0.00 0.05 0.04 0.00 0.06 0.05 0.00 7 13 0.66 -0.01 0.00 0.06 0.61 0.00 -0.13 -0.61 0.00 8 13 -0.66 0.01 0.00 -0.06 -0.61 0.00 -0.13 -0.61 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 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 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3132.003098812.36771********** X 0.99968 -0.02549 0.00000 Y 0.02549 0.99968 0.00000 Z 0.00000 0.00000 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) 0.02765 0.00983 0.00817 Rotational constants (GHZ): 0.57623 0.20480 0.17031 Zero-point vibrational energy 23712.3 (Joules/Mol) 5.66736 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.76 58.46 92.80 127.42 135.34 (Kelvin) 147.29 152.36 199.62 207.99 256.43 317.35 361.41 390.95 498.61 559.97 622.37 768.08 781.64 Zero-point correction= 0.009032 (Hartree/Particle) Thermal correction to Energy= 0.022125 Thermal correction to Enthalpy= 0.023069 Thermal correction to Gibbs Free Energy= -0.036447 Sum of electronic and zero-point Energies= -90.463843 Sum of electronic and thermal Energies= -90.450749 Sum of electronic and thermal Enthalpies= -90.449805 Sum of electronic and thermal Free Energies= -90.509321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.883 37.495 125.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 34.036 Vibrational 12.106 31.533 47.758 Vibration 1 0.593 1.986 6.854 Vibration 2 0.594 1.981 5.228 Vibration 3 0.597 1.971 4.315 Vibration 4 0.601 1.957 3.692 Vibration 5 0.603 1.953 3.574 Vibration 6 0.604 1.947 3.409 Vibration 7 0.605 1.945 3.343 Vibration 8 0.614 1.915 2.821 Vibration 9 0.616 1.909 2.743 Vibration 10 0.629 1.869 2.347 Vibration 11 0.647 1.810 1.954 Vibration 12 0.663 1.761 1.722 Vibration 13 0.675 1.725 1.585 Vibration 14 0.725 1.582 1.182 Vibration 15 0.757 1.493 1.003 Vibration 16 0.793 1.399 0.850 Vibration 17 0.889 1.175 0.579 Vibration 18 0.898 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.581048D+17 16.764212 38.601025 Total V=0 0.828733D+21 20.918415 48.166430 Vib (Bot) 0.366145D+02 1.563653 3.600444 Vib (Bot) 1 0.115707D+02 1.063359 2.448476 Vib (Bot) 2 0.509203D+01 0.706891 1.627677 Vib (Bot) 3 0.319981D+01 0.505125 1.163093 Vib (Bot) 4 0.232214D+01 0.365888 0.842488 Vib (Bot) 5 0.218414D+01 0.339280 0.781221 Vib (Bot) 6 0.200386D+01 0.301867 0.695075 Vib (Bot) 7 0.193571D+01 0.286840 0.660473 Vib (Bot) 8 0.146608D+01 0.166158 0.382593 Vib (Bot) 9 0.140484D+01 0.147627 0.339925 Vib (Bot) 10 0.112761D+01 0.052161 0.120104 Vib (Bot) 11 0.896576D+00 -0.047413 -0.109172 Vib (Bot) 12 0.776545D+00 -0.109833 -0.252900 Vib (Bot) 13 0.710615D+00 -0.148365 -0.341624 Vib (Bot) 14 0.533570D+00 -0.272809 -0.628165 Vib (Bot) 15 0.461548D+00 -0.335784 -0.773170 Vib (Bot) 16 0.401991D+00 -0.395783 -0.911325 Vib (Bot) 17 0.298507D+00 -0.525045 -1.208960 Vib (Bot) 18 0.290729D+00 -0.536512 -1.235364 Vib (V=0) 0.522222D+06 5.717855 13.165849 Vib (V=0) 1 0.120815D+02 1.082121 2.491675 Vib (V=0) 2 0.561652D+01 0.749468 1.725713 Vib (V=0) 3 0.373864D+01 0.572714 1.318723 Vib (V=0) 4 0.287536D+01 0.458692 1.056177 Vib (V=0) 5 0.274064D+01 0.437851 1.008190 Vib (V=0) 6 0.256530D+01 0.409138 0.942074 Vib (V=0) 7 0.249924D+01 0.397808 0.915987 Vib (V=0) 8 0.204900D+01 0.311542 0.717351 Vib (V=0) 9 0.199117D+01 0.299108 0.688721 Vib (V=0) 10 0.173350D+01 0.238923 0.550141 Vib (V=0) 11 0.152657D+01 0.183717 0.423024 Vib (V=0) 12 0.142359D+01 0.153386 0.353183 Vib (V=0) 13 0.136889D+01 0.136369 0.314002 Vib (V=0) 14 0.123123D+01 0.090339 0.208013 Vib (V=0) 15 0.118046D+01 0.072051 0.165904 Vib (V=0) 16 0.114156D+01 0.057498 0.132394 Vib (V=0) 17 0.108233D+01 0.034359 0.079115 Vib (V=0) 18 0.107838D+01 0.032772 0.075460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.612197D+07 6.786891 15.627395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000013 0.000000001 -0.000000010 2 17 0.000000015 -0.000000009 -0.000000003 3 17 -0.000000919 -0.000000628 0.000000000 4 17 0.000000916 0.000000590 0.000000001 5 35 -0.000000292 0.000001109 0.000000000 6 35 0.000000270 -0.000001138 0.000000000 7 13 0.000000224 0.000000583 0.000000019 8 13 -0.000000201 -0.000000508 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001138 RMS 0.000000492 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000024 RMS 0.000000009 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 --- 0.00243 0.02123 0.02770 0.02835 0.02955 Eigenvalues --- 0.03871 0.04790 0.05647 0.05724 0.06141 Eigenvalues --- 0.07331 0.07409 0.07415 0.11657 0.12296 Eigenvalues --- 0.12334 0.14468 0.14501 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R2 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R3 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R4 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R5 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R6 4.12008 0.00000 0.00000 0.00000 0.00000 4.12008 R7 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 R8 4.41171 0.00000 0.00000 0.00000 0.00000 4.41171 A1 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A2 1.65050 0.00000 0.00000 0.00000 0.00000 1.65050 A3 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A6 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A7 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A8 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 A9 1.49109 0.00000 0.00000 0.00000 0.00000 1.49109 A10 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A11 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A12 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A13 1.93607 0.00000 0.00000 0.00000 0.00000 1.93607 A14 2.16376 0.00000 0.00000 0.00000 0.00000 2.16376 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90274 D3 1.93168 0.00000 0.00000 0.00000 0.00000 1.93168 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.90274 0.00000 0.00000 0.00000 0.00000 -1.90274 D6 1.93168 0.00000 0.00000 0.00000 0.00000 1.93168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 D9 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93168 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 D12 -1.93168 0.00000 0.00000 0.00000 0.00000 -1.93168 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.893775D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4212 -DE/DX = 0.0 ! ! R2 R(1,8) 2.4212 -DE/DX = 0.0 ! ! R3 R(2,7) 2.4212 -DE/DX = 0.0 ! ! R4 R(2,8) 2.4212 -DE/DX = 0.0 ! ! R5 R(3,8) 2.1803 -DE/DX = 0.0 ! ! R6 R(4,7) 2.1803 -DE/DX = 0.0 ! ! R7 R(5,7) 2.3346 -DE/DX = 0.0 ! ! R8 R(6,8) 2.3346 -DE/DX = 0.0 ! ! A1 A(7,1,8) 94.5669 -DE/DX = 0.0 ! ! A2 A(7,2,8) 94.5669 -DE/DX = 0.0 ! ! A3 A(1,7,2) 85.4331 -DE/DX = 0.0 ! ! A4 A(1,7,4) 109.4403 -DE/DX = 0.0 ! ! A5 A(1,7,5) 110.9285 -DE/DX = 0.0 ! ! A6 A(2,7,4) 109.4403 -DE/DX = 0.0 ! ! A7 A(2,7,5) 110.9285 -DE/DX = 0.0 ! ! A8 A(4,7,5) 123.9744 -DE/DX = 0.0 ! ! A9 A(1,8,2) 85.4331 -DE/DX = 0.0 ! ! A10 A(1,8,3) 109.4403 -DE/DX = 0.0 ! ! A11 A(1,8,6) 110.9285 -DE/DX = 0.0 ! ! A12 A(2,8,3) 109.4403 -DE/DX = 0.0 ! ! A13 A(2,8,6) 110.9285 -DE/DX = 0.0 ! ! A14 A(3,8,6) 123.9744 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) 0.0001 -DE/DX = 0.0 ! ! D2 D(8,1,7,4) -109.0188 -DE/DX = 0.0 ! ! D3 D(8,1,7,5) 110.6773 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) -0.0001 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) -109.0189 -DE/DX = 0.0 ! ! D6 D(7,1,8,6) 110.6772 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) -0.0001 -DE/DX = 0.0 ! ! D8 D(8,2,7,4) 109.0187 -DE/DX = 0.0 ! ! D9 D(8,2,7,5) -110.6773 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,8,3) 109.0189 -DE/DX = 0.0 ! ! D12 D(7,2,8,6) -110.6772 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|LANL2DZ|Al2Br2Cl4|KWL11|05- Mar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LAN L2DZ Freq||Isomer 3 freq||0,1|Cl,-0.000007978,0.0000054466,1.642496702 6|Cl,-0.0000084911,0.0000094665,-1.642495963|Cl,1.8847461339,-2.807070 1844,-0.0000032384|Cl,-1.8847579258,2.8070877884,0.0000038935|Br,-3.45 1969649,-0.8584764366,-0.0000003365|Br,3.4519514885,0.8584968187,0.000 0010224|Al,-1.6604380055,0.638405265,0.0000012145|Al,1.660422427,-0.63 83881642,-0.0000002951||Version=EM64W-G09RevD.01|State=1-A|HF=-90.4728 74|RMSD=6.299e-009|RMSF=4.915e-007|ZeroPoint=0.0090315|Thermal=0.02212 46|Dipole=-0.0000004,-0.0000004,0.0000016|DipoleDeriv=-1.1755327,0.200 0396,0.0000003,0.2351617,-0.5268285,0.0000003,0.0000004,0.0000003,-0.6 095136,-1.1755322,0.2000393,0.0000002,0.2351615,-0.5268286,0.,0.000000 2,-0.0000001,-0.609514,-0.4982965,0.0068299,0.,0.0975564,-0.7205301,-0 .0000005,0.0000002,-0.0000005,-0.3697178,-0.4982962,0.0068295,0.,0.097 5562,-0.7205299,-0.0000004,0.,-0.0000004,-0.3697176,-0.6206138,-0.1222 69,-0.0000001,-0.1997083,-0.4703372,-0.0000002,-0.0000002,-0.0000002,- 0.2917871,-0.6206131,-0.122269,0.,-0.1997085,-0.4703376,-0.0000002,-0. 0000001,-0.0000002,-0.291787,2.2944422,-0.0846002,0.,-0.1330099,1.7176 959,0.0000005,0.0000002,0.0000004,1.2710185,2.2944423,-0.0846001,-0.00 00003,-0.1330091,1.717696,0.0000006,-0.0000007,0.0000007,1.2710186|Pol ar=129.2293976,9.4962151,115.1185528,0.0000019,0.000061,63.6017323|PG= C01 [X(Al2Br2Cl4)]|NImag=0||0.05028259,-0.01431993,0.01903244,-0.00000 007,-0.00000010,0.07986231,0.00745186,-0.00135626,0.,0.05028256,-0.001 35626,0.00445454,0.00000003,-0.01431992,0.01903244,0.,0.00000003,-0.01 999835,-0.00000004,-0.00000001,0.07986229,-0.00097957,0.00362831,0.001 31501,-0.00097957,0.00362831,-0.00131500,0.00954443,0.00235854,-0.0021 8392,-0.00013750,0.00235854,-0.00218392,0.00013750,-0.01424285,0.14244 564,0.00314585,-0.00344676,0.00072282,-0.00314585,0.00344675,0.0007228 3,-0.00000002,0.00000019,0.00588262,-0.00097957,0.00362831,-0.00131500 ,-0.00097956,0.00362830,0.00131501,-0.00009400,0.00042465,0.,0.0095443 9,0.00235855,-0.00218394,0.00013750,0.00235854,-0.00218392,-0.00013751 ,0.00042465,-0.00023287,0.,-0.01424261,0.14244563,-0.00314585,0.003446 76,0.00072283,0.00314585,-0.00344677,0.00072282,0.,0.,0.00045748,-0.00 000002,0.00000017,0.00588263,-0.00445309,-0.00131325,-0.00095973,-0.00 445308,-0.00131326,0.00095973,-0.00028085,0.00054620,0.,0.00010708,0.0 0115940,0.,0.07515637,-0.00031107,0.00114703,0.00072768,-0.00031108,0. 00114703,-0.00072768,0.00011752,0.00044257,0.,-0.00422844,-0.00300600, 0.,0.05645187,0.05363228,-0.00431831,-0.00033048,0.00059905,0.00431831 ,0.00033048,0.00059905,0.,0.,0.00037167,0.,0.,0.00218814,0.00000006,0. 00000005,0.00508976,-0.00445309,-0.00131326,0.00095973,-0.00445309,-0. 00131326,-0.00095973,0.00010708,0.00115940,0.,-0.00028085,0.00054620,0 .,-0.00053908,-0.00008388,0.,0.07515614,-0.00031109,0.00114703,-0.0007 2768,-0.00031108,0.00114703,0.00072768,-0.00422844,-0.00300601,0.,0.00 011752,0.00044257,0.,-0.00008388,0.00018988,0.,0.05645188,0.05363246,0 .00431831,0.00033048,0.00059905,-0.00431831,-0.00033048,0.00059905,0., 0.,0.00218814,0.,0.,0.00037167,0.,0.,0.00036778,0.00000005,0.00000004, 0.00508976,-0.02343454,0.00552308,-0.02021453,-0.02343457,0.00552304,0 .02021457,0.00133122,-0.00295740,0.,-0.00864871,0.01035269,0.00000001, -0.06816844,-0.05202018,-0.00000005,0.00263110,0.00038526,0.,0.1399372 7,0.00579064,-0.01070661,0.00783031,0.00579063,-0.01070659,-0.00783028 ,-0.00137078,-0.00024307,0.,0.01204306,-0.13503839,-0.00000016,-0.0539 8912,-0.05200638,-0.00000005,-0.00145796,-0.00154640,0.,0.02285750,0.2 0675145,-0.00864586,0.00319067,-0.03125382,0.00864590,-0.00319063,-0.0 3125388,0.,0.,-0.00331429,0.00000001,-0.00000016,-0.00703127,-0.000000 06,-0.00000005,-0.00627547,0.,0.,-0.00293998,-0.00000002,0.00000019,0. 05516323,-0.02343459,0.00552302,0.02021459,-0.02343454,0.00552304,-0.0 2021452,-0.00864875,0.01035292,0.00000001,0.00133122,-0.00295741,0.,0. 00263110,0.00038525,0.,-0.06816822,-0.05202018,-0.00000005,-0.02021333 ,0.01033603,0.00000001,0.13993711,0.00579062,-0.01070657,-0.00783025,0 .00579062,-0.01070659,0.00783028,0.01204329,-0.13503842,-0.00000017,-0 .00137078,-0.00024307,0.,-0.00145796,-0.00154639,0.,-0.05398912,-0.052 00655,-0.00000004,0.01033602,0.00349599,-0.00000003,0.02285732,0.20675 160,0.00864592,-0.00319060,-0.03125388,-0.00864586,0.00319063,-0.03125 381,0.00000002,-0.00000018,-0.00703126,0.,0.,-0.00331429,0.,0.,-0.0029 3998,-0.00000005,-0.00000004,-0.00627547,0.00000002,-0.00000003,0.0269 0548,-0.00000004,0.00000021,0.05516322||0.00000001,0.,0.,-0.00000001,0 .,0.,0.00000092,0.00000063,0.,-0.00000092,-0.00000059,0.,0.00000029,-0 .00000111,0.,-0.00000027,0.00000114,0.,-0.00000022,-0.00000058,-0.0000 0002,0.00000020,0.00000051,0.|||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 17:17:08 2014.