Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86281/Gau-3372.inp" -scrdir="/home/scan-user-1/run/86281/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3373. 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: ES64L-G09RevD.01 24-Apr-2013 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6339019.cx1b/rwf ------------------------------------------------------------- # freq b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 2.11839 0.22607 0.24293 Br 0.41502 -0.23454 -1.6044 Al -1.40347 -0.52421 0.19291 Cl 3.53338 -1.39919 0.39482 Cl 2.72819 2.29854 0.19853 Cl -2.00055 -2.60008 0.31124 Cl 0.32787 -0.07432 1.8161 Br -2.90945 1.20745 0.12105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.118393 0.226069 0.242930 2 35 0 0.415015 -0.234542 -1.604403 3 13 0 -1.403472 -0.524212 0.192909 4 17 0 3.533382 -1.399187 0.394816 5 17 0 2.728194 2.298543 0.198529 6 17 0 -2.000550 -2.600081 0.311238 7 17 0 0.327870 -0.074324 1.816096 8 35 0 -2.909450 1.207447 0.121048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.554662 0.000000 3 Al 3.601244 2.573156 0.000000 4 Cl 2.160259 3.882974 5.017856 0.000000 5 Cl 2.160782 3.875291 5.003863 3.789467 0.000000 6 Cl 4.995746 3.885925 2.163270 5.663350 6.809570 7 Cl 2.402303 3.425358 2.415508 3.748414 3.742803 8 Br 5.124174 4.013550 2.296035 6.955543 5.742780 6 7 8 6 Cl 0.000000 7 Cl 3.750411 0.000000 8 Br 3.919125 3.872514 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.118393 -0.226069 -0.242930 2 35 0 0.415015 0.234542 1.604403 3 13 0 -1.403472 0.524212 -0.192909 4 17 0 3.533382 1.399186 -0.394816 5 17 0 2.728194 -2.298543 -0.198529 6 17 0 -2.000550 2.600081 -0.311238 7 17 0 0.327870 0.074324 -1.816096 8 35 0 -2.909450 -1.207447 -0.121048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5322948 0.2491700 0.2184429 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 760.3948047456 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= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.17D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70112310 A.U. after 13 cycles NFock= 13 Conv=0.49D-09 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 130 NOA= 54 NOB= 54 NVA= 76 NVB= 76 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 6 Len= 172 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=37384529. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.52D-14 3.70D-09 XBig12= 1.27D+02 4.20D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.52D-14 3.70D-09 XBig12= 1.28D+01 9.33D-01. 24 vectors produced by pass 2 Test12= 1.52D-14 3.70D-09 XBig12= 6.69D-02 5.44D-02. 24 vectors produced by pass 3 Test12= 1.52D-14 3.70D-09 XBig12= 5.87D-04 3.69D-03. 24 vectors produced by pass 4 Test12= 1.52D-14 3.70D-09 XBig12= 3.48D-06 4.24D-04. 15 vectors produced by pass 5 Test12= 1.52D-14 3.70D-09 XBig12= 5.09D-09 1.22D-05. 5 vectors produced by pass 6 Test12= 1.52D-14 3.70D-09 XBig12= 4.89D-12 3.82D-07. 3 vectors produced by pass 7 Test12= 1.52D-14 3.70D-09 XBig12= 5.41D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 109.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.64207-101.59243-101.59188-101.59187 -56.18855 Alpha occ. eigenvalues -- -56.18752 -9.54105 -9.49097 -9.49047 -9.49046 Alpha occ. eigenvalues -- -7.29948 -7.29695 -7.29293 -7.25124 -7.25077 Alpha occ. eigenvalues -- -7.25075 -7.24403 -7.24382 -7.24348 -7.24347 Alpha occ. eigenvalues -- -7.24333 -7.24333 -4.29157 -4.29072 -2.84330 Alpha occ. eigenvalues -- -2.84321 -2.84244 -2.84232 -2.84231 -2.84143 Alpha occ. eigenvalues -- -0.90811 -0.87423 -0.85694 -0.85276 -0.84793 Alpha occ. eigenvalues -- -0.83536 -0.51750 -0.49870 -0.44861 -0.43623 Alpha occ. eigenvalues -- -0.42850 -0.41364 -0.40663 -0.39157 -0.39078 Alpha occ. eigenvalues -- -0.37190 -0.36490 -0.36067 -0.35714 -0.35484 Alpha occ. eigenvalues -- -0.35140 -0.34811 -0.33695 -0.33437 Alpha virt. eigenvalues -- -0.12161 -0.10509 -0.06751 -0.02198 -0.00629 Alpha virt. eigenvalues -- -0.00255 0.00966 0.02751 0.03549 0.04873 Alpha virt. eigenvalues -- 0.05039 0.05866 0.06488 0.07042 0.15236 Alpha virt. eigenvalues -- 0.24626 0.29621 0.30678 0.31283 0.31975 Alpha virt. eigenvalues -- 0.32954 0.38706 0.41664 0.44380 0.45182 Alpha virt. eigenvalues -- 0.47082 0.47932 0.49233 0.60391 0.61421 Alpha virt. eigenvalues -- 0.64013 0.64544 0.65371 0.69516 0.69985 Alpha virt. eigenvalues -- 0.70796 0.73139 0.74893 0.77408 0.77980 Alpha virt. eigenvalues -- 0.82974 0.87539 0.90206 0.95186 4.55896 Alpha virt. eigenvalues -- 4.56898 4.59192 4.59974 4.61564 4.62365 Alpha virt. eigenvalues -- 4.65225 4.66321 5.88830 5.92441 5.92935 Alpha virt. eigenvalues -- 5.94238 5.96088 5.96619 5.97940 5.98572 Alpha virt. eigenvalues -- 5.99810 6.00032 6.00526 6.02739 6.63207 Alpha virt. eigenvalues -- 7.33635 8.71895 8.77383 8.80045 8.94379 Alpha virt. eigenvalues -- 122.00233 122.07474 218.28868 218.35018 218.38347 Alpha virt. eigenvalues -- 218.43869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287827 0.146319 -0.070668 0.276605 0.276141 -0.001448 2 Br 0.146319 7.015254 0.136463 -0.012557 -0.014305 -0.013131 3 Al -0.070668 0.136463 11.416892 -0.001511 -0.001631 0.279488 4 Cl 0.276605 -0.012557 -0.001511 17.110366 -0.015564 0.000006 5 Cl 0.276141 -0.014305 -0.001631 -0.015564 17.113631 0.000000 6 Cl -0.001448 -0.013131 0.279488 0.000006 0.000000 17.105889 7 Cl 0.107916 -0.053140 0.099163 -0.013521 -0.013666 -0.013313 8 Br -0.003180 -0.024723 0.285615 0.000102 0.000857 -0.019818 7 8 1 Al 0.107916 -0.003180 2 Br -0.053140 -0.024723 3 Al 0.099163 0.285615 4 Cl -0.013521 0.000102 5 Cl -0.013666 0.000857 6 Cl -0.013313 -0.019818 7 Cl 17.289551 -0.017008 8 Br -0.017008 7.021608 Mulliken charges: 1 1 Al 0.980488 2 Br -0.180181 3 Al 0.856188 4 Cl -0.343926 5 Cl -0.345463 6 Cl -0.337672 7 Cl -0.385983 8 Br -0.243452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.980488 2 Br -0.180181 3 Al 0.856188 4 Cl -0.343926 5 Cl -0.345463 6 Cl -0.337672 7 Cl -0.385983 8 Br -0.243452 APT charges: 1 1 Al 1.752327 2 Br -0.679351 3 Al 1.734983 4 Cl -0.526796 5 Cl -0.524534 6 Cl -0.527012 7 Cl -0.749701 8 Br -0.479916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.752327 2 Br -0.679351 3 Al 1.734983 4 Cl -0.526796 5 Cl -0.524534 6 Cl -0.527012 7 Cl -0.749701 8 Br -0.479916 Electronic spatial extent (au): = 3426.0702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4464 Y= -0.2703 Z= 0.4895 Tot= 0.7155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.8251 YY= -121.9622 ZZ= -108.8459 XY= 0.8463 XZ= 0.4468 YZ= 0.6634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9474 YY= -5.0845 ZZ= 8.0318 XY= 0.8463 XZ= 0.4468 YZ= 0.6634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -109.7161 YYY= -43.0034 ZZZ= 56.3818 XYY= -37.4293 XXY= -17.8183 XXZ= 23.4312 XZZ= -29.8535 YZZ= -12.0468 YYZ= 21.7231 XYZ= 0.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3462.1416 YYYY= -1448.1260 ZZZZ= -671.5430 XXXY= 117.7415 XXXZ= 49.2112 YYYX= 191.4996 YYYZ= 20.6732 ZZZX= 35.5012 ZZZY= 18.3585 XXYY= -863.0509 XXZZ= -637.4044 YYZZ= -344.2527 XXYZ= 12.2555 YYXZ= 12.3500 ZZXY= 37.7212 N-N= 7.603948047456D+02 E-N=-7.101379194106D+03 KE= 2.328059612930D+03 Exact polarizability: 133.248 4.973 116.851 -0.230 -1.206 78.530 Approx polarizability: 162.217 12.655 172.396 -0.314 -2.465 110.258 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0897 0.0002 0.0010 0.0013 1.1079 1.3849 Low frequencies --- 20.4554 49.0875 77.0510 Diagonal vibrational polarizability: 133.2856037 59.4799167 65.7211107 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 -- 20.4545 49.0874 77.0510 Red. masses -- 42.9750 40.4303 44.5856 Frc consts -- 0.0106 0.0574 0.1560 IR Inten -- 0.3355 0.0049 0.1380 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.03 0.00 0.01 0.01 0.00 0.23 0.05 0.00 2 35 -0.02 -0.27 0.00 -0.07 -0.07 -0.06 0.15 0.17 -0.08 3 13 0.03 -0.07 -0.01 0.01 0.02 -0.12 -0.08 -0.19 0.03 4 17 -0.31 0.34 -0.05 0.05 0.03 0.57 0.50 -0.16 0.17 5 17 0.53 0.17 0.05 -0.03 -0.01 -0.48 0.31 0.07 -0.11 6 17 0.38 0.03 -0.10 -0.01 -0.01 -0.52 -0.39 -0.27 0.10 7 17 -0.02 -0.36 0.01 0.07 0.10 -0.07 0.07 -0.07 0.10 8 35 -0.27 0.20 0.04 0.03 0.01 0.33 -0.41 0.07 -0.05 4 5 6 A A A Frequencies -- 83.7398 95.4173 97.7063 Red. masses -- 43.9668 36.5586 43.1109 Frc consts -- 0.1817 0.1961 0.2425 IR Inten -- 0.6677 0.2712 6.6532 Atom AN X Y Z X Y Z X Y Z 1 13 -0.09 -0.07 0.02 0.05 0.36 0.01 0.02 -0.04 0.15 2 35 0.12 0.37 0.13 0.03 -0.05 0.09 0.08 -0.09 0.40 3 13 0.02 -0.10 0.12 0.00 -0.29 0.03 0.01 0.08 0.23 4 17 -0.25 0.08 0.27 0.28 0.15 -0.14 -0.02 -0.05 -0.38 5 17 -0.12 -0.09 -0.45 -0.47 0.22 0.03 0.07 -0.03 -0.30 6 17 0.33 -0.02 0.10 0.49 -0.17 -0.13 -0.26 -0.04 -0.52 7 17 -0.16 -0.48 0.08 0.06 0.19 0.00 -0.01 0.11 0.34 8 35 -0.01 -0.09 -0.18 -0.21 -0.15 0.01 0.01 0.08 -0.15 7 8 9 A A A Frequencies -- 114.5486 135.3817 143.8673 Red. masses -- 42.8297 31.8314 37.3896 Frc consts -- 0.3311 0.3437 0.4560 IR Inten -- 7.8347 2.2692 12.5753 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.04 -0.06 -0.13 0.00 -0.51 -0.06 -0.31 0.09 2 35 0.39 -0.09 -0.04 0.14 -0.04 -0.05 0.08 0.17 -0.01 3 13 0.20 -0.08 -0.01 -0.14 0.10 0.55 -0.05 -0.13 -0.07 4 17 -0.35 0.36 0.18 0.05 -0.09 0.25 -0.38 -0.09 -0.02 5 17 -0.43 -0.19 0.22 0.10 0.08 0.25 0.29 -0.25 0.04 6 17 -0.32 -0.24 -0.07 0.07 0.13 -0.24 0.23 -0.06 -0.04 7 17 0.12 -0.01 -0.11 -0.34 0.09 0.01 0.14 0.64 -0.03 8 35 -0.05 0.17 -0.03 0.00 -0.08 -0.08 -0.17 -0.12 0.02 10 11 12 A A A Frequencies -- 158.7373 180.2318 228.0411 Red. masses -- 35.2226 36.8024 39.7637 Frc consts -- 0.5229 0.7044 1.2183 IR Inten -- 22.0588 2.6162 17.8176 Atom AN X Y Z X Y Z X Y Z 1 13 -0.13 0.09 0.50 -0.40 0.07 -0.08 0.11 -0.04 -0.34 2 35 0.31 -0.09 -0.04 0.04 0.02 0.27 0.05 -0.01 0.30 3 13 -0.27 0.13 -0.51 0.24 -0.17 -0.20 -0.22 0.23 -0.17 4 17 0.03 -0.09 0.06 -0.03 -0.31 0.07 0.07 0.11 0.01 5 17 0.01 0.13 0.04 0.13 0.28 0.04 0.00 -0.11 0.02 6 17 0.00 0.28 -0.05 -0.01 -0.30 0.03 -0.13 0.45 0.04 7 17 -0.37 -0.01 0.07 -0.17 0.04 -0.53 0.37 -0.14 -0.42 8 35 -0.03 -0.12 -0.01 0.05 0.14 0.00 -0.15 -0.20 0.03 13 14 15 A A A Frequencies -- 252.9438 321.1062 391.1593 Red. masses -- 34.1926 29.8715 30.7144 Frc consts -- 1.2889 1.8147 2.7688 IR Inten -- 77.6711 138.8698 260.0917 Atom AN X Y Z X Y Z X Y Z 1 13 0.44 -0.10 -0.10 0.07 0.02 0.61 0.18 -0.05 -0.05 2 35 -0.10 0.03 0.14 -0.01 0.00 -0.08 -0.04 0.00 -0.02 3 13 0.06 -0.06 -0.24 0.10 0.07 0.55 0.86 0.12 -0.07 4 17 0.23 0.33 0.02 0.06 0.07 -0.06 -0.11 -0.13 0.02 5 17 0.07 -0.39 0.06 0.02 -0.09 -0.05 -0.05 0.17 0.00 6 17 0.04 -0.09 0.00 -0.03 0.08 -0.06 -0.10 0.23 -0.01 7 17 -0.58 0.12 -0.12 -0.06 -0.01 -0.51 -0.13 0.02 0.11 8 35 0.04 0.04 0.00 -0.04 -0.05 -0.02 -0.15 -0.16 0.01 16 17 18 A A A Frequencies -- 459.4242 541.3012 580.1348 Red. masses -- 29.7514 29.3892 29.0788 Frc consts -- 3.6999 5.0736 5.7661 IR Inten -- 74.4887 88.0802 139.6386 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.16 0.01 0.02 -0.10 0.01 0.19 0.83 -0.04 2 35 -0.01 0.01 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 3 13 -0.29 -0.06 0.04 -0.02 0.86 -0.04 0.01 0.10 0.00 4 17 -0.27 -0.28 0.03 0.02 0.02 0.00 -0.23 -0.28 0.03 5 17 -0.13 0.37 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 6 17 0.02 -0.03 0.00 0.13 -0.47 0.03 0.01 -0.05 0.00 7 17 -0.05 0.01 -0.11 0.00 -0.02 -0.01 0.00 -0.02 0.00 8 35 0.04 0.04 0.00 -0.06 -0.08 0.00 -0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3390.492037243.012098261.84420 X 0.99973 -0.02269 -0.00526 Y 0.02262 0.99966 -0.01284 Z 0.00555 0.01272 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02555 0.01196 0.01048 Rotational constants (GHZ): 0.53229 0.24917 0.21844 Zero-point vibrational energy 23508.6 (Joules/Mol) 5.61869 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.43 70.63 110.86 120.48 137.28 (Kelvin) 140.58 164.81 194.78 206.99 228.39 259.31 328.10 363.93 462.00 562.79 661.01 778.81 834.68 Zero-point correction= 0.008954 (Hartree/Particle) Thermal correction to Energy= 0.022136 Thermal correction to Enthalpy= 0.023080 Thermal correction to Gibbs Free Energy= -0.036223 Sum of electronic and zero-point Energies= -2352.692169 Sum of electronic and thermal Energies= -2352.678987 Sum of electronic and thermal Enthalpies= -2352.678043 Sum of electronic and thermal Free Energies= -2352.737346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.891 37.529 124.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.672 Vibrational 12.113 31.567 47.676 Vibration 1 0.593 1.986 6.590 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.964 3.965 Vibration 4 0.601 1.960 3.801 Vibration 5 0.603 1.952 3.546 Vibration 6 0.603 1.951 3.500 Vibration 7 0.607 1.937 3.190 Vibration 8 0.613 1.918 2.868 Vibration 9 0.616 1.909 2.752 Vibration 10 0.621 1.893 2.565 Vibration 11 0.629 1.867 2.326 Vibration 12 0.651 1.798 1.894 Vibration 13 0.664 1.758 1.710 Vibration 14 0.707 1.633 1.304 Vibration 15 0.759 1.489 0.996 Vibration 16 0.817 1.340 0.768 Vibration 17 0.896 1.159 0.562 Vibration 18 0.937 1.074 0.485 Q Log10(Q) Ln(Q) Total Bot 0.458587D+17 16.661422 38.364341 Total V=0 0.602487D+21 20.779948 47.847598 Vib (Bot) 0.346959D+02 1.540278 3.546621 Vib (Bot) 1 0.101269D+02 1.005476 2.315194 Vib (Bot) 2 0.421170D+01 0.624457 1.437866 Vib (Bot) 3 0.267402D+01 0.427165 0.983583 Vib (Bot) 4 0.245787D+01 0.390559 0.899295 Vib (Bot) 5 0.215271D+01 0.332985 0.766726 Vib (Bot) 6 0.210138D+01 0.322504 0.742593 Vib (Bot) 7 0.178623D+01 0.251937 0.580106 Vib (Bot) 8 0.150379D+01 0.177186 0.407985 Vib (Bot) 9 0.141186D+01 0.149793 0.344911 Vib (Bot) 10 0.127408D+01 0.105196 0.242224 Vib (Bot) 11 0.111431D+01 0.047007 0.108238 Vib (Bot) 12 0.864434D+00 -0.063268 -0.145680 Vib (Bot) 13 0.770520D+00 -0.113216 -0.260690 Vib (Bot) 14 0.585034D+00 -0.232819 -0.536085 Vib (Bot) 15 0.458591D+00 -0.338575 -0.779597 Vib (Bot) 16 0.370396D+00 -0.431333 -0.993182 Vib (Bot) 17 0.292332D+00 -0.534123 -1.229863 Vib (Bot) 18 0.262631D+00 -0.580653 -1.337004 Vib (V=0) 0.455831D+06 5.658804 13.029878 Vib (V=0) 1 0.106392D+02 1.026910 2.364547 Vib (V=0) 2 0.474127D+01 0.675895 1.556306 Vib (V=0) 3 0.322037D+01 0.507905 1.169495 Vib (V=0) 4 0.300821D+01 0.478308 1.101346 Vib (V=0) 5 0.271001D+01 0.432971 0.996953 Vib (V=0) 6 0.266004D+01 0.424889 0.978342 Vib (V=0) 7 0.235489D+01 0.371970 0.856493 Vib (V=0) 8 0.208473D+01 0.319050 0.734640 Vib (V=0) 9 0.199778D+01 0.300549 0.692039 Vib (V=0) 10 0.186868D+01 0.271534 0.625231 Vib (V=0) 11 0.172135D+01 0.235869 0.543108 Vib (V=0) 12 0.149862D+01 0.175692 0.404546 Vib (V=0) 13 0.141853D+01 0.151839 0.349623 Vib (V=0) 14 0.126959D+01 0.103663 0.238692 Vib (V=0) 15 0.117846D+01 0.071314 0.164207 Vib (V=0) 16 0.112225D+01 0.050089 0.115334 Vib (V=0) 17 0.107919D+01 0.033097 0.076209 Vib (V=0) 18 0.106478D+01 0.027259 0.062767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.509889D+07 6.707476 15.444534 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001487 0.000000651 0.000001940 2 35 -0.000001878 0.000000664 -0.000000379 3 13 -0.000002593 0.000001279 -0.000002959 4 17 0.000000681 0.000000250 -0.000002778 5 17 0.000000409 0.000000623 0.000001237 6 17 0.000001657 -0.000000978 -0.000000557 7 17 0.000002966 -0.000002038 0.000000071 8 35 0.000000243 -0.000000451 0.000003425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00072 0.00380 0.00997 0.01287 0.01322 Eigenvalues --- 0.01598 0.02117 0.02153 0.03166 0.04442 Eigenvalues --- 0.04779 0.08626 0.09737 0.12119 0.20442 Eigenvalues --- 0.24564 0.34139 0.37543 Angle between quadratic step and forces= 73.33 degrees. Linear search not attempted -- first point. TrRot= 0.000019 -0.000002 -0.000007 -0.000001 -0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.00318 0.00000 0.00000 -0.00004 -0.00002 4.00316 Y1 0.42721 0.00000 0.00000 0.00003 0.00001 0.42722 Z1 0.45907 0.00000 0.00000 0.00010 0.00010 0.45917 X2 0.78426 0.00000 0.00000 -0.00010 -0.00008 0.78419 Y2 -0.44322 0.00000 0.00000 0.00019 0.00019 -0.44303 Z2 -3.03188 0.00000 0.00000 -0.00003 -0.00004 -3.03192 X3 -2.65218 0.00000 0.00000 -0.00005 -0.00004 -2.65222 Y3 -0.99062 0.00000 0.00000 0.00003 0.00003 -0.99058 Z3 0.36455 0.00000 0.00000 -0.00014 -0.00015 0.36439 X4 6.67712 0.00000 0.00000 -0.00020 -0.00019 6.67694 Y4 -2.64408 0.00000 0.00000 -0.00012 -0.00014 -2.64422 Z4 0.74609 0.00000 0.00000 0.00006 0.00007 0.74616 X5 5.15554 0.00000 0.00000 0.00024 0.00027 5.15581 Y5 4.34362 0.00000 0.00000 -0.00006 -0.00008 4.34354 Z5 0.37517 0.00000 0.00000 -0.00006 -0.00006 0.37511 X6 -3.78049 0.00000 0.00000 0.00030 0.00030 -3.78019 Y6 -4.91344 0.00000 0.00000 -0.00007 -0.00006 -4.91350 Z6 0.58815 0.00000 0.00000 -0.00001 -0.00002 0.58813 X7 0.61958 0.00000 0.00000 -0.00004 -0.00003 0.61955 Y7 -0.14045 0.00000 0.00000 0.00016 0.00016 -0.14029 Z7 3.43192 0.00000 0.00000 -0.00003 -0.00004 3.43188 X8 -5.49806 0.00000 0.00000 -0.00024 -0.00022 -5.49828 Y8 2.28174 0.00000 0.00000 -0.00013 -0.00012 2.28162 Z8 0.22875 0.00000 0.00000 0.00016 0.00014 0.22889 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-6.550348D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\SDD\Al2Br2Cl4\SCAN-USER-1\24-Jan-2014\ 0\\# freq b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9\\Titl e Card Required\\0,1\Al,2.118393,0.226069,0.24293\Br,0.415015,-0.23454 2,-1.604403\Al,-1.403472,-0.524212,0.192909\Cl,3.533382,-1.399187,0.39 4816\Cl,2.728194,2.298543,0.198529\Cl,-2.00055,-2.600081,0.311238\Cl,0 .32787,-0.074324,1.816096\Br,-2.90945,1.207447,0.121048\\Version=ES64L -G09RevD.01\State=1-A\HF=-2352.7011231\RMSD=4.948e-10\RMSF=1.670e-06\Z eroPoint=0.008954\Thermal=0.0221361\Dipole=-0.1756222,0.1063427,-0.192 5968\DipoleDeriv=2.2186938,0.0923833,0.132235,0.1305073,1.6547147,0.01 46324,0.1447091,0.0154306,1.3835715,-1.0613505,-0.1158414,0.012975,-0. 1321371,-0.3805324,-0.0163663,-0.0046985,-0.0194716,-0.5961711,2.22116 76,-0.001471,-0.1081888,0.0046572,1.6799739,-0.0316505,-0.1051603,-0.0 336938,1.3038067,-0.6360137,0.1044675,-0.0294171,0.1869282,-0.5625894, 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0117833,0.00056283,0.00227218,-0.00272624,0.00582149\\0.00000149,-0.00 000065,-0.00000194,0.00000188,-0.00000066,0.00000038,0.00000259,-0.000 00128,0.00000296,-0.00000068,-0.00000025,0.00000278,-0.00000041,-0.000 00062,-0.00000124,-0.00000166,0.00000098,0.00000056,-0.00000297,0.0000 0204,-0.00000007,-0.00000024,0.00000045,-0.00000342\\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 5 minutes 8.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:31:54 2014.