Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86282/Gau-9556.inp" -scrdir="/home/scan-user-1/run/86282/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9557. 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.6339020.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 1.66844 -0.61434 0. Al -1.66843 0.61434 0. Cl 1.95386 -2.75756 0.00001 Cl -1.95386 2.75756 0.00001 Cl 0. 0. 1.63027 Cl 0. 0. -1.63028 Br 3.40869 0.87942 -0.00001 Br -3.40869 -0.87942 -0.00001 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 1.668435 -0.614338 0.000000 2 13 0 -1.668434 0.614338 0.000004 3 17 0 1.953856 -2.757562 0.000009 4 17 0 -1.953859 2.757560 0.000012 5 17 0 0.000003 -0.000004 1.630273 6 17 0 0.000000 0.000003 -1.630276 7 35 0 3.408690 0.879423 -0.000005 8 35 0 -3.408690 -0.879422 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555888 0.000000 3 Cl 2.162146 4.948807 0.000000 4 Cl 4.948809 2.162144 6.759202 0.000000 5 Cl 2.412232 2.412234 3.752256 3.752264 0.000000 6 Cl 2.412238 2.412238 3.752272 3.752269 3.260549 7 Br 2.293427 5.084040 3.917168 5.681930 3.879477 8 Br 5.084040 2.293428 5.681928 3.917164 3.879481 6 7 8 6 Cl 0.000000 7 Br 3.879476 0.000000 8 Br 3.879476 7.040611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668435 0.614338 0.000000 2 13 0 -1.668434 -0.614338 -0.000004 3 17 0 1.953856 2.757562 -0.000009 4 17 0 -1.953859 -2.757560 -0.000012 5 17 0 0.000003 0.000004 -1.630273 6 17 0 0.000000 -0.000003 1.630276 7 35 0 3.408690 -0.879423 0.000005 8 35 0 -3.408690 0.879422 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5882897 0.2072853 0.1727562 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 790.9415049013 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= 2102 LenP2D= 5743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-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) = -2352.70656956 A.U. after 11 cycles NFock= 11 Conv=0.88D-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= 2102 LenP2D= 5743. 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=37384522. 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= 1.24D+02 4.58D+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= 1.11D+01 8.58D-01. 24 vectors produced by pass 2 Test12= 1.52D-14 3.70D-09 XBig12= 1.09D-01 7.25D-02. 24 vectors produced by pass 3 Test12= 1.52D-14 3.70D-09 XBig12= 6.09D-04 4.29D-03. 24 vectors produced by pass 4 Test12= 1.52D-14 3.70D-09 XBig12= 1.11D-06 2.48D-04. 17 vectors produced by pass 5 Test12= 1.52D-14 3.70D-09 XBig12= 1.00D-09 8.15D-06. 5 vectors produced by pass 6 Test12= 1.52D-14 3.70D-09 XBig12= 1.29D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 1.52D-14 3.70D-09 XBig12= 1.28D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 145 with 27 vectors. Isotropic polarizability for W= 0.000000 106.60 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 -- -101.63986-101.63986-101.59181-101.59181 -56.18827 Alpha occ. eigenvalues -- -56.18827 -9.53887 -9.53883 -9.49038 -9.49038 Alpha occ. eigenvalues -- -7.29721 -7.29721 -7.29482 -7.29481 -7.29072 Alpha occ. eigenvalues -- -7.29071 -7.25066 -7.25066 -7.24342 -7.24342 Alpha occ. eigenvalues -- -7.24325 -7.24324 -4.29122 -4.29122 -2.84298 Alpha occ. eigenvalues -- -2.84293 -2.84284 -2.84283 -2.84198 -2.84197 Alpha occ. eigenvalues -- -0.91440 -0.88986 -0.85410 -0.85218 -0.83514 Alpha occ. eigenvalues -- -0.83457 -0.52271 -0.50055 -0.45937 -0.43796 Alpha occ. eigenvalues -- -0.43222 -0.41834 -0.40300 -0.39927 -0.39609 Alpha occ. eigenvalues -- -0.38267 -0.36308 -0.35821 -0.35609 -0.35579 Alpha occ. eigenvalues -- -0.33864 -0.33520 -0.33514 -0.33365 Alpha virt. eigenvalues -- -0.11867 -0.09773 -0.06599 -0.00797 -0.00663 Alpha virt. eigenvalues -- -0.00153 0.01173 0.01959 0.04861 0.05045 Alpha virt. eigenvalues -- 0.05270 0.05353 0.06181 0.06733 0.15923 Alpha virt. eigenvalues -- 0.22620 0.28624 0.30300 0.31556 0.32149 Alpha virt. eigenvalues -- 0.33496 0.35624 0.44418 0.45118 0.45735 Alpha virt. eigenvalues -- 0.46306 0.46464 0.47999 0.61439 0.61634 Alpha virt. eigenvalues -- 0.61649 0.62147 0.65199 0.69500 0.70120 Alpha virt. eigenvalues -- 0.73823 0.74031 0.75092 0.77546 0.77870 Alpha virt. eigenvalues -- 0.78683 0.81053 0.97015 1.01207 4.56772 Alpha virt. eigenvalues -- 4.57474 4.57827 4.58219 4.61237 4.61481 Alpha virt. eigenvalues -- 4.61701 4.70763 5.87202 5.88653 5.90750 Alpha virt. eigenvalues -- 5.94501 5.95722 5.95847 5.97448 5.98910 Alpha virt. eigenvalues -- 5.99822 5.99884 6.01192 6.03057 6.84949 Alpha virt. eigenvalues -- 6.87881 8.69158 8.75326 8.78472 8.92111 Alpha virt. eigenvalues -- 122.01179 122.01334 218.27008 218.31900 218.36184 Alpha virt. eigenvalues -- 218.51338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.268784 -0.063619 0.291350 -0.002039 0.110602 0.110603 2 Al -0.063619 11.268784 -0.002039 0.291350 0.110602 0.110603 3 Cl 0.291350 -0.002039 17.102224 0.000000 -0.013661 -0.013661 4 Cl -0.002039 0.291350 0.000000 17.102224 -0.013661 -0.013661 5 Cl 0.110602 0.110602 -0.013661 -0.013661 17.278974 -0.042794 6 Cl 0.110603 0.110603 -0.013661 -0.013661 -0.042794 17.278971 7 Br 0.294731 -0.002945 -0.020237 0.001031 -0.017799 -0.017800 8 Br -0.002945 0.294731 0.001031 -0.020237 -0.017799 -0.017799 7 8 1 Al 0.294731 -0.002945 2 Al -0.002945 0.294731 3 Cl -0.020237 0.001031 4 Cl 0.001031 -0.020237 5 Cl -0.017799 -0.017799 6 Cl -0.017800 -0.017799 7 Br 7.015831 0.000248 8 Br 0.000248 7.015831 Mulliken charges: 1 1 Al 0.992532 2 Al 0.992532 3 Cl -0.345008 4 Cl -0.345008 5 Cl -0.394464 6 Cl -0.394463 7 Br -0.253061 8 Br -0.253061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.992532 2 Al 0.992532 3 Cl -0.345008 4 Cl -0.345008 5 Cl -0.394464 6 Cl -0.394463 7 Br -0.253061 8 Br -0.253061 APT charges: 1 1 Al 1.770598 2 Al 1.770598 3 Cl -0.526082 4 Cl -0.526082 5 Cl -0.762724 6 Cl -0.762724 7 Br -0.481792 8 Br -0.481792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.770598 2 Al 1.770598 3 Cl -0.526082 4 Cl -0.526082 5 Cl -0.762724 6 Cl -0.762724 7 Br -0.481792 8 Br -0.481792 Electronic spatial extent (au): = 2881.4210 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= -116.6842 YY= -121.6714 ZZ= -109.8443 XY= -1.5045 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6176 YY= -5.6048 ZZ= 6.2223 XY= -1.5045 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0003 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3402.6200 YYYY= -1611.4265 ZZZZ= -569.3319 XXXY= -227.0847 XXXZ= -0.0001 YYYX= -302.3796 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -846.6952 XXZZ= -624.1959 YYZZ= -344.1251 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -64.2972 N-N= 7.909415049013D+02 E-N=-7.161983143095D+03 KE= 2.328057133974D+03 Exact polarizability: 135.374 -12.489 119.360 0.000 0.000 65.057 Approx polarizability: 161.928 -27.762 173.887 0.000 0.000 88.720 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 LenP2D= 5743. 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 --- -3.1295 -1.8251 -1.0969 -0.0029 -0.0026 -0.0025 Low frequencies --- 20.3957 43.1170 70.1019 Diagonal vibrational polarizability: 135.9308457 54.8418762 58.4110236 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 -- 20.3957 43.1170 70.1019 Red. masses -- 43.7945 46.6481 53.7473 Frc consts -- 0.0107 0.0511 0.1556 IR Inten -- 0.2505 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 0.11 0.00 0.00 0.00 0.15 0.18 -0.17 0.00 2 13 0.07 0.11 0.00 0.00 0.00 0.15 -0.18 0.17 0.00 3 17 0.48 0.06 0.00 0.00 0.00 0.56 0.41 -0.20 0.00 4 17 0.48 0.06 0.00 0.00 0.00 0.56 -0.41 0.20 0.00 5 17 -0.03 0.38 0.00 0.00 0.00 0.16 0.00 0.00 0.07 6 17 -0.03 0.38 0.00 0.00 0.00 0.16 0.00 0.00 -0.07 7 35 -0.22 -0.23 0.00 0.00 0.00 -0.37 0.46 0.12 0.00 8 35 -0.22 -0.23 0.00 0.00 0.00 -0.37 -0.46 -0.12 0.00 4 5 6 A A A Frequencies -- 94.6178 98.9708 104.3478 Red. masses -- 38.7376 36.4122 35.0621 Frc consts -- 0.2043 0.2101 0.2249 IR Inten -- 0.0000 0.0000 9.9682 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 0.28 0.00 0.00 0.00 -0.10 0.00 0.00 0.31 2 13 0.04 -0.28 0.00 0.00 0.00 0.10 0.00 0.00 0.31 3 17 0.57 0.21 0.00 0.00 0.00 -0.23 0.00 0.00 -0.40 4 17 -0.57 -0.21 0.00 0.00 0.00 0.23 0.00 0.00 -0.40 5 17 0.00 0.00 0.04 -0.28 0.58 0.00 0.00 0.00 0.47 6 17 0.00 0.00 -0.04 0.28 -0.58 0.00 0.00 0.00 0.47 7 35 -0.19 0.15 0.00 0.00 0.00 0.13 0.00 0.00 -0.14 8 35 0.19 -0.15 0.00 0.00 0.00 -0.13 0.00 0.00 -0.14 7 8 9 A A A Frequencies -- 115.3315 140.8957 151.4346 Red. masses -- 37.7197 29.7547 39.1264 Frc consts -- 0.2956 0.3480 0.5287 IR Inten -- 17.5574 0.0000 13.6977 Atom AN X Y Z X Y Z X Y Z 1 13 -0.26 -0.17 0.00 0.00 0.00 0.61 0.01 -0.18 0.00 2 13 -0.26 -0.17 0.00 0.00 0.00 -0.61 0.01 -0.18 0.00 3 17 0.42 -0.27 0.00 0.00 0.00 -0.24 -0.22 -0.18 0.00 4 17 0.42 -0.27 0.00 0.00 0.00 0.24 -0.22 -0.18 0.00 5 17 -0.31 -0.08 0.00 0.22 0.13 0.00 -0.27 0.51 0.00 6 17 -0.31 -0.08 0.00 -0.22 -0.13 0.00 -0.27 0.51 0.00 7 35 0.04 0.22 0.00 0.00 0.00 -0.09 0.22 -0.08 0.00 8 35 0.04 0.22 0.00 0.00 0.00 0.09 0.22 -0.08 0.00 10 11 12 A A A Frequencies -- 185.0053 199.3317 250.1554 Red. masses -- 36.9185 32.8096 37.4778 Frc consts -- 0.7445 0.7681 1.3818 IR Inten -- 0.0000 0.0000 57.8732 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.28 0.00 0.00 0.00 -0.38 -0.10 -0.20 0.00 2 13 -0.31 -0.28 0.00 0.00 0.00 0.38 -0.10 -0.20 0.00 3 17 -0.06 0.44 0.00 0.00 0.00 -0.08 -0.07 -0.37 0.00 4 17 0.06 -0.44 0.00 0.00 0.00 0.08 -0.07 -0.37 0.00 5 17 0.00 0.00 0.29 0.56 0.21 0.00 0.47 0.23 0.00 6 17 0.00 0.00 -0.29 -0.56 -0.21 0.00 0.47 0.23 0.00 7 35 0.13 -0.19 0.00 0.00 0.00 -0.03 -0.14 0.13 0.00 8 35 -0.13 0.19 0.00 0.00 0.00 0.03 -0.14 0.13 0.00 13 14 15 A A A Frequencies -- 270.5266 332.0602 386.8648 Red. masses -- 36.5192 29.2216 30.6278 Frc consts -- 1.5747 1.8984 2.7007 IR Inten -- 0.0000 138.3796 425.3153 Atom AN X Y Z X Y Z X Y Z 1 13 0.04 -0.11 0.00 0.00 0.00 0.60 0.63 0.02 0.00 2 13 -0.04 0.11 0.00 0.00 0.00 0.60 0.63 0.02 0.00 3 17 -0.05 -0.24 0.00 0.00 0.00 -0.05 -0.05 -0.20 0.00 4 17 0.05 0.24 0.00 0.00 0.00 -0.05 -0.05 -0.20 0.00 5 17 0.00 0.00 0.64 0.00 0.00 -0.37 -0.18 -0.04 0.00 6 17 0.00 0.00 -0.64 0.00 0.00 -0.37 -0.18 -0.04 0.00 7 35 -0.11 0.09 0.00 0.00 0.00 -0.02 -0.12 0.10 0.00 8 35 0.11 -0.09 0.00 0.00 0.00 -0.02 -0.12 0.10 0.00 16 17 18 A A A Frequencies -- 432.7741 541.9638 549.5477 Red. masses -- 29.5125 29.3754 29.3063 Frc consts -- 3.2567 5.0836 5.2146 IR Inten -- 0.0000 0.0000 242.4819 Atom AN X Y Z X Y Z X Y Z 1 13 0.67 -0.01 0.00 -0.03 0.61 0.00 -0.11 0.61 0.00 2 13 -0.67 0.01 0.00 0.03 -0.61 0.00 -0.11 0.61 0.00 3 17 -0.04 -0.11 0.00 -0.04 -0.35 0.00 -0.04 -0.33 0.00 4 17 0.04 0.11 0.00 0.04 0.35 0.00 -0.04 -0.33 0.00 5 17 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 -0.03 0.00 6 17 0.00 0.00 0.15 0.00 0.00 0.02 0.00 -0.03 0.00 7 35 -0.11 0.08 0.00 0.05 -0.04 0.00 0.05 -0.05 0.00 8 35 0.11 -0.08 0.00 -0.05 0.04 0.00 0.05 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 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 -- 3067.776248706.55576********** X 0.99966 0.02598 0.00000 Y -0.02598 0.99966 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) 0.02823 0.00995 0.00829 Rotational constants (GHZ): 0.58829 0.20729 0.17276 Zero-point vibrational energy 23850.2 (Joules/Mol) 5.70034 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.34 62.04 100.86 136.13 142.40 (Kelvin) 150.13 165.94 202.72 217.88 266.18 286.79 359.92 389.23 477.76 556.61 622.66 779.76 790.68 Zero-point correction= 0.009084 (Hartree/Particle) Thermal correction to Energy= 0.022130 Thermal correction to Enthalpy= 0.023074 Thermal correction to Gibbs Free Energy= -0.035984 Sum of electronic and zero-point Energies= -2352.697485 Sum of electronic and thermal Energies= -2352.684439 Sum of electronic and thermal Enthalpies= -2352.683495 Sum of electronic and thermal Free Energies= -2352.742554 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.887 37.492 124.300 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.989 Vibrational 12.109 31.530 46.844 Vibration 1 0.593 1.986 6.595 Vibration 2 0.595 1.980 5.110 Vibration 3 0.598 1.968 4.150 Vibration 4 0.603 1.953 3.562 Vibration 5 0.604 1.950 3.474 Vibration 6 0.605 1.946 3.371 Vibration 7 0.608 1.937 3.177 Vibration 8 0.615 1.912 2.792 Vibration 9 0.619 1.901 2.654 Vibration 10 0.631 1.860 2.277 Vibration 11 0.637 1.841 2.139 Vibration 12 0.663 1.763 1.729 Vibration 13 0.674 1.727 1.593 Vibration 14 0.714 1.611 1.250 Vibration 15 0.755 1.498 1.012 Vibration 16 0.794 1.399 0.850 Vibration 17 0.897 1.157 0.561 Vibration 18 0.905 1.141 0.545 Q Log10(Q) Ln(Q) Total Bot 0.356187D+17 16.551678 38.111647 Total V=0 0.537091D+21 20.730048 47.732700 Vib (Bot) 0.229794D+02 1.361338 3.134597 Vib (Bot) 1 0.101561D+02 1.006727 2.318075 Vib (Bot) 2 0.479745D+01 0.681010 1.568085 Vib (Bot) 3 0.294200D+01 0.468643 1.079091 Vib (Bot) 4 0.217122D+01 0.336703 0.775288 Vib (Bot) 5 0.207403D+01 0.316815 0.729493 Vib (Bot) 6 0.196508D+01 0.293380 0.675532 Vib (Bot) 7 0.177379D+01 0.248903 0.573121 Vib (Bot) 8 0.144282D+01 0.159211 0.366597 Vib (Bot) 9 0.133843D+01 0.126596 0.291497 Vib (Bot) 10 0.108375D+01 0.034929 0.080427 Vib (Bot) 11 0.100057D+01 0.000249 0.000574 Vib (Bot) 12 0.780144D+00 -0.107825 -0.248276 Vib (Bot) 13 0.714198D+00 -0.146181 -0.336595 Vib (Bot) 14 0.561974D+00 -0.250284 -0.576300 Vib (Bot) 15 0.465105D+00 -0.332449 -0.765491 Vib (Bot) 16 0.401736D+00 -0.396059 -0.911959 Vib (Bot) 17 0.291792D+00 -0.534927 -1.231715 Vib (Bot) 18 0.285691D+00 -0.544104 -1.252845 Vib (V=0) 0.346504D+06 5.539708 12.755649 Vib (V=0) 1 0.106684D+02 1.028099 2.367286 Vib (V=0) 2 0.532344D+01 0.726192 1.672119 Vib (V=0) 3 0.348419D+01 0.542102 1.248236 Vib (V=0) 4 0.272804D+01 0.435851 1.003585 Vib (V=0) 5 0.263345D+01 0.420525 0.968294 Vib (V=0) 6 0.252769D+01 0.402724 0.927306 Vib (V=0) 7 0.234292D+01 0.369757 0.851397 Vib (V=0) 8 0.202700D+01 0.306853 0.706555 Vib (V=0) 9 0.192877D+01 0.285281 0.656885 Vib (V=0) 10 0.169353D+01 0.228793 0.526815 Vib (V=0) 11 0.161855D+01 0.209126 0.481529 Vib (V=0) 12 0.142662D+01 0.154308 0.355308 Vib (V=0) 13 0.137183D+01 0.137299 0.316142 Vib (V=0) 14 0.125221D+01 0.097676 0.224907 Vib (V=0) 15 0.118288D+01 0.072940 0.167951 Vib (V=0) 16 0.114140D+01 0.057437 0.132254 Vib (V=0) 17 0.107891D+01 0.032987 0.075956 Vib (V=0) 18 0.107586D+01 0.031757 0.073124 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.597960D+07 6.776672 15.603864 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000406 -0.000000550 -0.000000315 2 13 0.000000530 0.000000063 -0.000000358 3 17 -0.000000514 -0.000000308 -0.000000128 4 17 0.000000568 0.000000708 0.000000007 5 17 -0.000000255 0.000000151 0.000000247 6 17 0.000000003 -0.000000024 0.000000445 7 35 0.000000348 -0.000000796 0.000000017 8 35 -0.000000273 0.000000757 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000796 RMS 0.000000405 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 --- 0.00075 0.00363 0.01011 0.01378 0.01395 Eigenvalues --- 0.01550 0.02083 0.02282 0.03463 0.05038 Eigenvalues --- 0.05047 0.09178 0.10586 0.12390 0.20124 Eigenvalues --- 0.23787 0.34146 0.35157 Angle between quadratic step and forces= 73.62 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.15289 0.00000 0.00000 0.00000 0.00000 3.15289 Y1 -1.16093 0.00000 0.00000 0.00000 0.00000 -1.16093 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.15288 0.00000 0.00000 0.00000 0.00000 -3.15288 Y2 1.16093 0.00000 0.00000 0.00000 0.00000 1.16093 Z2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.69225 0.00000 0.00000 0.00002 0.00002 3.69227 Y3 -5.21104 0.00000 0.00000 0.00000 0.00000 -5.21103 Z3 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X4 -3.69226 0.00000 0.00000 -0.00001 -0.00002 -3.69227 Y4 5.21103 0.00000 0.00000 0.00000 0.00000 5.21103 Z4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 3.08077 0.00000 0.00000 0.00000 0.00000 3.08077 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 X7 6.44149 0.00000 0.00000 0.00001 0.00001 6.44150 Y7 1.66187 0.00000 0.00000 -0.00002 -0.00001 1.66185 Z7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X8 -6.44149 0.00000 0.00000 -0.00001 -0.00001 -6.44150 Y8 -1.66187 0.00000 0.00000 0.00001 0.00001 -1.66186 Z8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.948593D-12 Optimization completed. -- Stationary point found. 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.00000027,-0.00000076,-0.00000008\\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 5 minutes 6.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:32:22 2014.