Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86831/Gau-8142.inp" -scrdir="/home/scan-user-1/run/86831/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8143. 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 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6387908.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 1.77863 0.46276 -0.00001 Al -1.77862 0.46276 0.00001 Cl 2.80102 2.36723 -0.00001 Cl -0.00001 0.46502 -1.62947 Br -2.88377 -1.54754 -0.00001 Cl 0.00001 0.46502 1.62946 Br 2.88377 -1.54755 0.00001 Cl -2.80103 2.36722 0.00002 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 1.778632 0.462758 -0.000008 2 13 0 -1.778624 0.462757 0.000008 3 17 0 2.801022 2.367231 -0.000011 4 17 0 -0.000007 0.465024 -1.629470 5 35 0 -2.883767 -1.547544 -0.000006 6 17 0 0.000007 0.465020 1.629458 7 35 0 2.883769 -1.547545 0.000008 8 17 0 -2.801032 2.367220 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557256 0.000000 3 Cl 2.161550 4.959857 0.000000 4 Cl 2.412200 2.412194 3.757565 0.000000 5 Br 5.077330 2.294047 6.902339 3.875778 0.000000 6 Cl 2.412192 2.412186 3.757561 3.258928 3.875786 7 Br 2.294046 5.077324 3.915650 3.875796 5.767536 8 Cl 4.959869 2.161550 5.602054 3.757569 3.915638 6 7 8 6 Cl 0.000000 7 Br 3.875772 0.000000 8 Cl 3.757560 6.902344 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 -1.778632 0.462758 0.000008 2 13 0 1.778624 0.462757 -0.000008 3 17 0 -2.801022 2.367231 0.000011 4 17 0 0.000007 0.465024 1.629470 5 35 0 2.883767 -1.547544 0.000006 6 17 0 -0.000007 0.465020 -1.629458 7 35 0 -2.883769 -1.547545 -0.000008 8 17 0 2.801032 2.367220 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151608 0.2278832 0.1787477 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 792.3085485786 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= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-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) = -2352.70647948 A.U. after 11 cycles NFock= 11 Conv=0.81D-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= 2106 LenP2D= 5720. 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=37384536. 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= 1.45D+02 5.92D+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= 1.60D+01 8.63D-01. 24 vectors produced by pass 2 Test12= 1.52D-14 3.70D-09 XBig12= 9.22D-02 7.92D-02. 24 vectors produced by pass 3 Test12= 1.52D-14 3.70D-09 XBig12= 1.36D-03 7.19D-03. 24 vectors produced by pass 4 Test12= 1.52D-14 3.70D-09 XBig12= 9.73D-06 8.23D-04. 18 vectors produced by pass 5 Test12= 1.52D-14 3.70D-09 XBig12= 1.29D-08 2.83D-05. 5 vectors produced by pass 6 Test12= 1.52D-14 3.70D-09 XBig12= 1.29D-11 1.29D-06. 2 vectors produced by pass 7 Test12= 1.52D-14 3.70D-09 XBig12= 1.31D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 145 with 27 vectors. Isotropic polarizability for W= 0.000000 106.46 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 -- -101.63985-101.63985-101.59169-101.59169 -56.18826 Alpha occ. eigenvalues -- -56.18826 -9.53885 -9.53882 -9.49027 -9.49026 Alpha occ. eigenvalues -- -7.29720 -7.29720 -7.29480 -7.29479 -7.29072 Alpha occ. eigenvalues -- -7.29071 -7.25055 -7.25055 -7.24330 -7.24330 Alpha occ. eigenvalues -- -7.24312 -7.24312 -4.29122 -4.29121 -2.84297 Alpha occ. eigenvalues -- -2.84292 -2.84284 -2.84283 -2.84197 -2.84196 Alpha occ. eigenvalues -- -0.91442 -0.88984 -0.85398 -0.85214 -0.83505 Alpha occ. eigenvalues -- -0.83465 -0.52276 -0.50049 -0.45937 -0.43806 Alpha occ. eigenvalues -- -0.43179 -0.41914 -0.40229 -0.39919 -0.39604 Alpha occ. eigenvalues -- -0.38288 -0.36246 -0.35792 -0.35658 -0.35612 Alpha occ. eigenvalues -- -0.33704 -0.33654 -0.33489 -0.33399 Alpha virt. eigenvalues -- -0.11870 -0.09772 -0.06601 -0.00794 -0.00631 Alpha virt. eigenvalues -- -0.00176 0.01147 0.01916 0.04430 0.04805 Alpha virt. eigenvalues -- 0.05540 0.06053 0.06146 0.06865 0.15912 Alpha virt. eigenvalues -- 0.23276 0.27704 0.30622 0.31810 0.31847 Alpha virt. eigenvalues -- 0.33118 0.36156 0.44103 0.45294 0.45525 Alpha virt. eigenvalues -- 0.46366 0.46799 0.47935 0.59488 0.60600 Alpha virt. eigenvalues -- 0.63483 0.64728 0.65065 0.68318 0.69579 Alpha virt. eigenvalues -- 0.74722 0.74808 0.74897 0.75372 0.77767 Alpha virt. eigenvalues -- 0.78689 0.83415 0.95703 1.01357 4.56677 Alpha virt. eigenvalues -- 4.57657 4.58012 4.59168 4.60861 4.61046 Alpha virt. eigenvalues -- 4.61667 4.70476 5.88633 5.88677 5.91059 Alpha virt. eigenvalues -- 5.93940 5.94665 5.95493 5.97223 5.99130 Alpha virt. eigenvalues -- 5.99535 5.99545 6.01143 6.02710 6.65415 Alpha virt. eigenvalues -- 7.09347 8.69175 8.72741 8.80252 8.92036 Alpha virt. eigenvalues -- 122.01182 122.01475 218.27026 218.30076 218.38575 Alpha virt. eigenvalues -- 218.50615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.270390 -0.062874 0.292225 0.109699 -0.003922 0.109696 2 Al -0.062874 11.270390 -0.001804 0.109698 0.295351 0.109697 3 Cl 0.292225 -0.001804 17.100958 -0.013515 0.000047 -0.013515 4 Cl 0.109699 0.109698 -0.013515 17.280801 -0.017730 -0.042637 5 Br -0.003922 0.295351 0.000047 -0.017730 7.015572 -0.017730 6 Cl 0.109696 0.109697 -0.013515 -0.042637 -0.017730 17.280807 7 Br 0.295351 -0.003922 -0.020288 -0.017730 0.000756 -0.017730 8 Cl -0.001804 0.292225 0.000006 -0.013515 -0.020289 -0.013515 7 8 1 Al 0.295351 -0.001804 2 Al -0.003922 0.292225 3 Cl -0.020288 0.000006 4 Cl -0.017730 -0.013515 5 Br 0.000756 -0.020289 6 Cl -0.017730 -0.013515 7 Br 7.015570 0.000047 8 Cl 0.000047 17.100959 Mulliken charges: 1 1 Al 0.991239 2 Al 0.991240 3 Cl -0.344113 4 Cl -0.395072 5 Br -0.252055 6 Cl -0.395072 7 Br -0.252053 8 Cl -0.344114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.991239 2 Al 0.991240 3 Cl -0.344113 4 Cl -0.395072 5 Br -0.252055 6 Cl -0.395072 7 Br -0.252053 8 Cl -0.344114 APT charges: 1 1 Al 1.769676 2 Al 1.769676 3 Cl -0.527938 4 Cl -0.762763 5 Br -0.478975 6 Cl -0.762764 7 Br -0.478973 8 Cl -0.527939 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.769676 2 Al 1.769676 3 Cl -0.527938 4 Cl -0.762763 5 Br -0.478975 6 Cl -0.762764 7 Br -0.478973 8 Cl -0.527939 Electronic spatial extent (au): = 3090.1124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.7208 Z= 0.0000 Tot= 0.7208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.3317 YY= -120.7143 ZZ= -109.8366 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0375 YY= -4.4201 ZZ= 6.4576 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -136.7305 ZZZ= -0.0003 XYY= -0.0001 XXY= -51.6844 XXZ= 0.0001 XZZ= -0.0001 YZZ= -37.6461 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3503.9723 YYYY= -1549.6899 ZZZZ= -568.8593 XXXY= -0.0001 XXXZ= 0.0020 YYYX= 0.0006 YYYZ= 0.0002 ZZZX= 0.0012 ZZZY= 0.0000 XXYY= -899.8985 XXZZ= -632.5119 YYZZ= -347.1704 XXYZ= 0.0002 YYXZ= 0.0012 ZZXY= 0.0001 N-N= 7.923085485786D+02 E-N=-7.164721412762D+03 KE= 2.328057801120D+03 Exact polarizability: 125.664 0.000 128.695 0.000 0.000 65.025 Approx polarizability: 145.579 0.000 190.329 0.000 0.000 88.658 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. 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 --- 0.0011 0.0027 0.0030 2.2372 2.3603 4.1121 Low frequencies --- 20.3886 44.4063 76.2956 Diagonal vibrational polarizability: 133.2752392 54.0125754 58.3307367 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 -- 20.3886 44.4063 76.2956 Red. masses -- 52.2614 43.4373 42.0431 Frc consts -- 0.0128 0.0505 0.1442 IR Inten -- 0.2081 0.0000 0.0104 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.09 0.00 0.00 0.00 0.12 0.12 0.02 0.00 2 13 0.00 -0.09 0.00 0.00 0.00 -0.12 -0.12 0.02 0.00 3 17 0.37 0.12 0.00 0.00 0.00 0.61 0.56 0.25 0.00 4 17 0.00 -0.38 0.00 0.10 0.00 0.00 0.00 -0.13 0.08 5 35 0.42 0.14 0.00 0.00 0.00 0.31 -0.28 -0.06 0.00 6 17 0.00 -0.38 0.00 -0.10 0.00 0.00 0.00 -0.13 -0.08 7 35 -0.42 0.14 0.00 0.00 0.00 -0.31 0.28 -0.06 0.00 8 17 -0.37 0.12 0.00 0.00 0.00 -0.61 -0.56 0.25 0.00 4 5 6 A A A Frequencies -- 89.7561 95.0333 107.7859 Red. masses -- 42.4970 37.9032 34.3494 Frc consts -- 0.2017 0.2017 0.2351 IR Inten -- 0.0036 2.6028 7.2794 Atom AN X Y Z X Y Z X Y Z 1 13 -0.12 0.36 0.00 0.00 0.00 0.23 0.00 0.00 0.24 2 13 -0.12 -0.36 0.00 0.00 0.00 0.23 0.00 0.00 0.24 3 17 -0.43 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 -0.43 4 17 -0.13 0.00 0.00 0.00 0.56 0.30 0.00 -0.34 0.38 5 35 0.29 -0.17 0.00 0.00 0.00 -0.21 0.00 0.00 -0.06 6 17 -0.13 0.00 0.00 0.00 -0.56 0.30 0.00 0.34 0.38 7 35 0.29 0.17 0.00 0.00 0.00 -0.21 0.00 0.00 -0.06 8 17 -0.43 -0.20 0.00 0.00 0.00 -0.01 0.00 0.00 -0.43 7 8 9 A A A Frequencies -- 115.4441 141.0196 150.2298 Red. masses -- 38.0838 29.7759 40.9959 Frc consts -- 0.2990 0.3489 0.5451 IR Inten -- 17.7464 0.0000 11.7133 Atom AN X Y Z X Y Z X Y Z 1 13 -0.30 0.04 0.00 0.00 0.00 0.61 -0.05 -0.15 0.00 2 13 -0.30 -0.04 0.00 0.00 0.00 -0.61 0.05 -0.15 0.00 3 17 0.33 0.39 0.00 0.00 0.00 -0.24 0.29 0.02 0.00 4 17 -0.31 0.00 0.00 0.26 0.00 0.00 0.00 0.56 -0.02 5 35 0.09 0.21 0.00 0.00 0.00 0.09 0.17 -0.21 0.00 6 17 -0.31 0.00 0.00 -0.26 0.00 0.00 0.00 0.56 0.02 7 35 0.09 -0.21 0.00 0.00 0.00 -0.09 -0.17 -0.21 0.00 8 17 0.33 -0.39 0.00 0.00 0.00 0.24 -0.29 0.02 0.00 10 11 12 A A A Frequencies -- 187.0498 199.4004 249.1959 Red. masses -- 35.4760 32.7882 37.9593 Frc consts -- 0.7313 0.7681 1.3888 IR Inten -- 2.7280 0.0000 54.7516 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.17 0.00 0.00 0.00 -0.38 -0.15 0.15 0.00 2 13 0.38 0.17 0.00 0.00 0.00 0.38 -0.15 -0.15 0.00 3 17 -0.14 0.42 0.00 0.00 0.00 -0.08 -0.19 0.31 0.00 4 17 0.00 -0.12 -0.29 0.59 0.00 0.00 0.53 0.00 0.00 5 35 0.03 -0.19 0.00 0.00 0.00 0.03 -0.10 0.18 0.00 6 17 0.00 -0.12 0.29 -0.59 0.00 0.00 0.53 0.00 0.00 7 35 -0.03 -0.19 0.00 0.00 0.00 -0.03 -0.10 -0.18 0.00 8 17 0.14 0.42 0.00 0.00 0.00 0.08 -0.19 -0.31 0.00 13 14 15 A A A Frequencies -- 271.4716 332.3061 385.0358 Red. masses -- 36.3610 29.2195 30.6732 Frc consts -- 1.5788 1.9011 2.6792 IR Inten -- 1.9269 138.3390 397.0653 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 0.11 0.00 0.00 0.00 0.60 0.60 0.22 0.00 2 13 0.01 0.11 0.00 0.00 0.00 0.60 0.60 -0.22 0.00 3 17 -0.14 0.21 0.00 0.00 0.00 -0.05 -0.10 0.15 0.00 4 17 0.00 -0.03 0.64 0.00 0.00 -0.37 -0.18 0.00 0.00 5 35 0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 0.14 0.00 6 17 0.00 -0.03 -0.64 0.00 0.00 -0.37 -0.18 0.00 0.00 7 35 -0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 -0.14 0.00 8 17 0.14 0.21 0.00 0.00 0.00 -0.05 -0.10 -0.15 0.00 16 17 18 A A A Frequencies -- 434.5779 540.2330 552.0602 Red. masses -- 29.4676 29.4267 29.2666 Frc consts -- 3.2789 5.0600 5.2553 IR Inten -- 28.0877 17.6270 223.3266 Atom AN X Y Z X Y Z X Y Z 1 13 0.62 0.23 0.00 -0.13 0.60 0.00 -0.17 0.59 0.00 2 13 -0.62 0.23 0.00 -0.13 -0.60 0.00 0.17 0.59 0.00 3 17 -0.08 0.10 0.00 0.16 -0.31 0.00 0.15 -0.30 0.00 4 17 0.00 -0.02 -0.14 0.01 0.00 0.00 0.00 -0.03 0.02 5 35 0.07 -0.11 0.00 -0.03 0.06 0.00 0.03 -0.06 0.00 6 17 0.00 -0.02 0.14 0.01 0.00 0.00 0.00 -0.03 -0.02 7 35 -0.07 -0.11 0.00 -0.03 -0.06 0.00 -0.03 -0.06 0.00 8 17 0.08 0.10 0.00 0.16 0.31 0.00 -0.15 -0.30 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 35 and mass 78.91834 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 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3503.257827919.58890********** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 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) 0.02472 0.01094 0.00858 Rotational constants (GHZ): 0.51516 0.22788 0.17875 Zero-point vibrational energy 23875.6 (Joules/Mol) 5.70641 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.33 63.89 109.77 129.14 136.73 (Kelvin) 155.08 166.10 202.90 216.15 269.12 286.89 358.54 390.59 478.11 553.98 625.26 777.27 794.29 Zero-point correction= 0.009094 (Hartree/Particle) Thermal correction to Energy= 0.022133 Thermal correction to Enthalpy= 0.023077 Thermal correction to Gibbs Free Energy= -0.035929 Sum of electronic and zero-point Energies= -2352.697386 Sum of electronic and thermal Energies= -2352.684346 Sum of electronic and thermal Enthalpies= -2352.683402 Sum of electronic and thermal Free Energies= -2352.742408 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.889 37.488 124.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.993 Vibrational 12.111 31.526 46.730 Vibration 1 0.593 1.986 6.596 Vibration 2 0.595 1.980 5.052 Vibration 3 0.599 1.965 3.984 Vibration 4 0.602 1.956 3.665 Vibration 5 0.603 1.953 3.554 Vibration 6 0.606 1.943 3.308 Vibration 7 0.608 1.937 3.175 Vibration 8 0.615 1.912 2.790 Vibration 9 0.618 1.902 2.669 Vibration 10 0.632 1.858 2.257 Vibration 11 0.638 1.841 2.139 Vibration 12 0.662 1.764 1.736 Vibration 13 0.675 1.726 1.587 Vibration 14 0.714 1.611 1.249 Vibration 15 0.754 1.502 1.019 Vibration 16 0.795 1.395 0.844 Vibration 17 0.895 1.161 0.565 Vibration 18 0.907 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.335816D+17 16.526102 38.052755 Total V=0 0.511590D+21 20.708922 47.684056 Vib (Bot) 0.216228D+02 1.334913 3.073750 Vib (Bot) 1 0.101597D+02 1.006880 2.318426 Vib (Bot) 2 0.465765D+01 0.668167 1.538511 Vib (Bot) 3 0.270080D+01 0.431492 0.993547 Vib (Bot) 4 0.229081D+01 0.359988 0.828904 Vib (Bot) 5 0.216156D+01 0.334767 0.770829 Vib (Bot) 6 0.190106D+01 0.278995 0.642411 Vib (Bot) 7 0.177202D+01 0.248468 0.572120 Vib (Bot) 8 0.144150D+01 0.158815 0.365684 Vib (Bot) 9 0.134964D+01 0.130217 0.299835 Vib (Bot) 10 0.107112D+01 0.029840 0.068709 Vib (Bot) 11 0.100020D+01 0.000088 0.000203 Vib (Bot) 12 0.783504D+00 -0.105959 -0.243979 Vib (Bot) 13 0.711368D+00 -0.147906 -0.340565 Vib (Bot) 14 0.561472D+00 -0.250672 -0.577193 Vib (Bot) 15 0.467921D+00 -0.329827 -0.759456 Vib (Bot) 16 0.399502D+00 -0.398481 -0.917537 Vib (Bot) 17 0.293207D+00 -0.532826 -1.226877 Vib (Bot) 18 0.283705D+00 -0.547134 -1.259822 Vib (V=0) 0.329408D+06 5.517734 12.705051 Vib (V=0) 1 0.106720D+02 1.028245 2.367621 Vib (V=0) 2 0.518441D+01 0.714699 1.645656 Vib (V=0) 3 0.324669D+01 0.511441 1.177636 Vib (V=0) 4 0.284474D+01 0.454042 1.045471 Vib (V=0) 5 0.271863D+01 0.434351 1.000129 Vib (V=0) 6 0.246571D+01 0.391942 0.902480 Vib (V=0) 7 0.234121D+01 0.369440 0.850668 Vib (V=0) 8 0.202575D+01 0.306586 0.705941 Vib (V=0) 9 0.193928D+01 0.287640 0.662315 Vib (V=0) 10 0.168208D+01 0.225846 0.520030 Vib (V=0) 11 0.161822D+01 0.209036 0.481324 Vib (V=0) 12 0.142945D+01 0.155169 0.357290 Vib (V=0) 13 0.136951D+01 0.136565 0.314452 Vib (V=0) 14 0.125183D+01 0.097546 0.224608 Vib (V=0) 15 0.118480D+01 0.073645 0.169573 Vib (V=0) 16 0.114000D+01 0.056905 0.131030 Vib (V=0) 17 0.107963D+01 0.033275 0.076618 Vib (V=0) 18 0.107488D+01 0.031360 0.072210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.599130D+07 6.777521 15.605819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001686 -0.000000015 -0.000000411 2 13 0.000000624 -0.000000400 -0.000000667 3 17 0.000000190 -0.000000143 -0.000000060 4 17 0.000000603 0.000000120 0.000000959 5 35 -0.000000159 -0.000000009 0.000000153 6 17 0.000000087 0.000000157 0.000000233 7 35 0.000000362 0.000000073 -0.000000223 8 17 -0.000000021 0.000000216 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000489 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 --- 0.00083 0.00359 0.01044 0.01368 0.01375 Eigenvalues --- 0.01540 0.02041 0.02312 0.03485 0.05054 Eigenvalues --- 0.05063 0.09211 0.10584 0.12406 0.20172 Eigenvalues --- 0.23770 0.34082 0.35307 Angle between quadratic step and forces= 73.54 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000002 0.000001 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.36113 0.00000 0.00000 -0.00002 -0.00002 3.36111 Y1 0.87449 0.00000 0.00000 0.00000 0.00000 0.87448 Z1 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 X2 -3.36111 0.00000 0.00000 0.00000 0.00000 -3.36111 Y2 0.87448 0.00000 0.00000 -0.00001 -0.00001 0.87448 Z2 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X3 5.29316 0.00000 0.00000 -0.00003 -0.00003 5.29314 Y3 4.47342 0.00000 0.00000 0.00001 0.00000 4.47342 Z3 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 X4 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 Y4 0.87877 0.00000 0.00000 -0.00002 -0.00003 0.87874 Z4 -3.07925 0.00000 0.00000 0.00001 0.00001 -3.07924 X5 -5.44953 0.00000 0.00000 -0.00004 -0.00004 -5.44957 Y5 -2.92443 0.00000 0.00000 0.00002 0.00002 -2.92442 Z5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 X6 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 Y6 0.87876 0.00000 0.00000 -0.00002 -0.00003 0.87873 Z6 3.07923 0.00000 0.00000 0.00001 0.00001 3.07924 X7 5.44953 0.00000 0.00000 0.00005 0.00005 5.44958 Y7 -2.92444 0.00000 0.00000 0.00003 0.00003 -2.92441 Z7 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00002 X8 -5.29318 0.00000 0.00000 0.00004 0.00004 -5.29314 Y8 4.47340 0.00000 0.00000 0.00002 0.00001 4.47341 Z8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-3.712746D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 16:19:08 2014.